Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/396/Gau-314722.inp" -scrdir="/scratch/webmo-77271/396/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 314723. 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 26-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 A C1 28Si ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Si 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 F 2 B11 1 A10 5 D9 0 C 2 B12 1 A11 5 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 14 B16 13 A15 2 D14 0 H 13 B17 2 A16 1 D15 0 H 13 B18 2 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.88502 B2 1.88818 B3 1.55001 B4 1.54235 B5 1.09338 B6 1.09535 B7 1.09569 B8 1.09326 B9 1.09503 B10 1.09165 B11 1.62938 B12 1.87601 B13 1.53752 B14 1.0928 B15 1.09264 B16 1.09303 B17 1.09563 B18 1.09568 B19 1.0916 B20 1.09564 A1 96.32 A2 103.90303 A3 109.0483 A4 111.12481 A5 109.04615 A6 109.3358 A7 111.85957 A8 108.32583 A9 115.043 A10 109.98227 A11 117.34813 A12 115.22354 A13 111.74389 A14 111.26933 A15 111.72324 A16 107.90992 A17 107.512 A18 113.89872 A19 109.94099 D1 9.47467 D2 -33.05139 D3 171.89419 D4 -70.81163 D5 85.82113 D6 -156.41165 D7 -107.92591 D8 132.69565 D9 -97.755 D10 141.28434 D11 -59.11111 D12 61.04869 D13 -179.1511 D14 -59.34296 D15 64.36763 D16 177.80314 D17 138.30419 D18 -101.6956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 estimate D2E/DX2 ! ! R2 R(1,5) 1.5484 estimate D2E/DX2 ! ! R3 R(1,20) 1.0916 estimate D2E/DX2 ! ! R4 R(1,21) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.8882 estimate D2E/DX2 ! ! R6 R(2,12) 1.6294 estimate D2E/DX2 ! ! R7 R(2,13) 1.876 estimate D2E/DX2 ! ! R8 R(3,4) 1.55 estimate D2E/DX2 ! ! R9 R(3,10) 1.095 estimate D2E/DX2 ! ! R10 R(3,11) 1.0917 estimate D2E/DX2 ! ! R11 R(4,5) 1.5424 estimate D2E/DX2 ! ! R12 R(4,8) 1.0957 estimate D2E/DX2 ! ! R13 R(4,9) 1.0933 estimate D2E/DX2 ! ! R14 R(5,6) 1.0934 estimate D2E/DX2 ! ! R15 R(5,7) 1.0953 estimate D2E/DX2 ! ! R16 R(13,14) 1.5375 estimate D2E/DX2 ! ! R17 R(13,18) 1.0956 estimate D2E/DX2 ! ! R18 R(13,19) 1.0957 estimate D2E/DX2 ! ! R19 R(14,15) 1.0928 estimate D2E/DX2 ! ! R20 R(14,16) 1.0926 estimate D2E/DX2 ! ! R21 R(14,17) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.2697 estimate D2E/DX2 ! ! A2 A(2,1,20) 113.8987 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.941 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.7355 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.0431 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9513 estimate D2E/DX2 ! ! A7 A(1,2,3) 96.32 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9823 estimate D2E/DX2 ! ! A9 A(1,2,13) 117.3481 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.5234 estimate D2E/DX2 ! ! A11 A(3,2,13) 117.5897 estimate D2E/DX2 ! ! A12 A(12,2,13) 105.8102 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.903 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.3258 estimate D2E/DX2 ! ! A15 A(2,3,11) 115.043 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.3969 estimate D2E/DX2 ! ! A17 A(4,3,11) 112.3407 estimate D2E/DX2 ! ! A18 A(10,3,11) 106.7875 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.0483 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.3358 estimate D2E/DX2 ! ! A21 A(3,4,9) 111.8596 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.8213 estimate D2E/DX2 ! ! A23 A(5,4,9) 111.1556 estimate D2E/DX2 ! ! A24 A(8,4,9) 106.5417 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.6608 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0432 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.2417 estimate D2E/DX2 ! ! A28 A(4,5,6) 111.1248 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.0461 estimate D2E/DX2 ! ! A30 A(6,5,7) 106.6615 estimate D2E/DX2 ! ! A31 A(2,13,14) 115.2235 estimate D2E/DX2 ! ! A32 A(2,13,18) 107.9099 estimate D2E/DX2 ! ! A33 A(2,13,19) 107.512 estimate D2E/DX2 ! ! A34 A(14,13,18) 110.1084 estimate D2E/DX2 ! ! A35 A(14,13,19) 110.043 estimate D2E/DX2 ! ! A36 A(18,13,19) 105.5673 estimate D2E/DX2 ! ! A37 A(13,14,15) 111.7439 estimate D2E/DX2 ! ! A38 A(13,14,16) 111.2693 estimate D2E/DX2 ! ! A39 A(13,14,17) 111.7232 estimate D2E/DX2 ! ! A40 A(15,14,16) 107.2049 estimate D2E/DX2 ! ! A41 A(15,14,17) 107.4231 estimate D2E/DX2 ! ! A42 A(16,14,17) 107.2221 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.7011 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -97.755 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 141.2843 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 138.3042 estimate D2E/DX2 ! ! D5 D(20,1,2,12) 24.8481 estimate D2E/DX2 ! ! D6 D(20,1,2,13) -96.1126 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -101.6956 estimate D2E/DX2 ! ! D8 D(21,1,2,12) 144.8483 estimate D2E/DX2 ! ! D9 D(21,1,2,13) 23.8876 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.5556 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -160.7267 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 81.3062 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -160.9311 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 75.8978 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -42.0693 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 79.7693 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -43.4018 estimate D2E/DX2 ! ! D18 D(21,1,5,7) -161.3689 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.4747 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -107.9259 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 132.6957 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 123.3071 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 5.9066 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -113.4719 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -115.9325 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 126.667 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 7.2885 estimate D2E/DX2 ! ! D28 D(1,2,13,14) -59.1111 estimate D2E/DX2 ! ! D29 D(1,2,13,18) 64.3676 estimate D2E/DX2 ! ! D30 D(1,2,13,19) 177.8031 estimate D2E/DX2 ! ! D31 D(3,2,13,14) 55.1002 estimate D2E/DX2 ! ! D32 D(3,2,13,18) 178.5789 estimate D2E/DX2 ! ! D33 D(3,2,13,19) -67.9856 estimate D2E/DX2 ! ! D34 D(12,2,13,14) 177.7746 estimate D2E/DX2 ! ! D35 D(12,2,13,18) -58.7466 estimate D2E/DX2 ! ! D36 D(12,2,13,19) 54.6889 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -33.0514 estimate D2E/DX2 ! ! D38 D(2,3,4,8) 85.8211 estimate D2E/DX2 ! ! D39 D(2,3,4,9) -156.4117 estimate D2E/DX2 ! ! D40 D(10,3,4,5) 82.9006 estimate D2E/DX2 ! ! D41 D(10,3,4,8) -158.2269 estimate D2E/DX2 ! ! D42 D(10,3,4,9) -40.4597 estimate D2E/DX2 ! ! D43 D(11,3,4,5) -158.0242 estimate D2E/DX2 ! ! D44 D(11,3,4,8) -39.1516 estimate D2E/DX2 ! ! D45 D(11,3,4,9) 78.6156 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 48.173 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 171.8942 estimate D2E/DX2 ! ! D48 D(3,4,5,7) -70.8116 estimate D2E/DX2 ! ! D49 D(8,4,5,1) -71.0201 estimate D2E/DX2 ! ! D50 D(8,4,5,6) 52.7011 estimate D2E/DX2 ! ! D51 D(8,4,5,7) 169.9952 estimate D2E/DX2 ! ! D52 D(9,4,5,1) 171.9514 estimate D2E/DX2 ! ! D53 D(9,4,5,6) -64.3275 estimate D2E/DX2 ! ! D54 D(9,4,5,7) 52.9667 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 61.0487 estimate D2E/DX2 ! ! D56 D(2,13,14,16) -179.1511 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -59.343 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -61.2589 estimate D2E/DX2 ! ! D59 D(18,13,14,16) 58.5413 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 178.3495 estimate D2E/DX2 ! ! D61 D(19,13,14,15) -177.2212 estimate D2E/DX2 ! ! D62 D(19,13,14,16) -57.421 estimate D2E/DX2 ! ! D63 D(19,13,14,17) 62.3871 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 1.885023 3 6 0 1.876702 0.000000 2.092876 4 6 0 2.410242 0.247674 0.658822 5 6 0 1.450824 -0.407838 -0.355412 6 1 0 1.714449 -0.134465 -1.380715 7 1 0 1.546948 -1.496760 -0.286125 8 1 0 2.445712 1.325695 0.466082 9 1 0 3.430597 -0.124548 0.534191 10 1 0 2.183691 -0.989036 2.448777 11 1 0 2.262161 0.726901 2.810331 12 9 0 -0.609522 -1.404747 2.441829 13 6 0 -0.969612 1.355178 2.746853 14 6 0 -0.528388 2.789833 2.413603 15 1 0 -0.639657 3.010659 1.349149 16 1 0 -1.124180 3.524798 2.960149 17 1 0 0.518571 2.962344 2.675945 18 1 0 -2.028738 1.220129 2.501048 19 1 0 -0.893478 1.179933 3.825748 20 1 0 -0.745199 -0.663850 -0.442229 21 1 0 -0.208783 1.008566 -0.373670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188576 1.093378 7 H 2.171452 3.057323 2.829960 2.163620 1.095350 8 H 2.820675 3.122879 2.174328 1.095690 2.160971 9 H 3.474172 3.689073 2.204450 1.093256 2.188870 10 H 3.426836 2.462624 1.095034 2.187399 2.956072 11 H 3.680179 2.549893 1.091652 2.209203 3.459455 12 F 2.882249 1.629376 2.876872 3.876671 3.614334 13 C 3.212765 1.876008 3.219581 4.124300 4.311704 14 C 3.726639 2.888210 3.697363 4.263493 4.670099 15 H 3.360570 3.124162 3.993652 4.172831 4.354511 16 H 4.738192 3.852775 4.709741 5.341141 5.752323 17 H 4.025553 3.109655 3.310585 3.875130 4.627780 18 H 3.443796 2.446217 4.111907 4.903468 4.787169 19 H 4.102059 2.440687 3.474044 4.670448 5.049640 20 H 1.091598 2.532217 3.706997 3.464101 2.212600 21 H 1.095640 2.482437 3.383830 2.916212 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755571 0.000000 8 H 2.465253 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951643 2.853579 3.059038 2.442898 0.000000 11 H 4.313560 3.878690 2.426469 2.696483 1.755369 12 F 4.650408 3.478586 4.548994 4.647640 2.823987 13 C 5.143932 4.864729 4.106973 5.142695 3.940496 14 C 5.289488 5.474526 3.844712 5.263019 4.651501 15 H 4.783908 5.269932 3.624695 5.201985 5.017771 16 H 6.347529 6.548990 4.878581 6.320522 5.619449 17 H 5.241835 5.451149 3.357973 4.753515 4.293907 18 H 5.560077 5.285390 4.916598 5.956595 4.756858 19 H 5.969604 5.479768 4.739071 5.588706 4.008671 20 H 2.685307 2.443777 3.868493 4.322213 4.128203 21 H 2.453463 3.060542 2.802160 3.918323 4.204825 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292889 2.799981 0.000000 14 C 3.492885 4.195460 1.537521 0.000000 15 H 3.971290 4.548699 2.191589 1.092797 0.000000 16 H 4.395222 4.983367 2.185552 1.092636 1.759097 17 H 2.838199 4.516513 2.191506 1.093026 1.761877 18 H 4.330212 2.984569 1.095630 2.173170 2.542128 19 H 3.345798 2.945579 1.095683 2.172378 3.090230 20 H 4.643011 2.980793 3.781149 4.486727 4.089278 21 H 4.040144 3.729840 3.230583 3.323244 2.676216 16 17 18 19 20 16 H 0.000000 17 H 1.759476 0.000000 18 H 2.518035 3.091065 0.000000 19 H 2.510155 2.548121 1.745067 0.000000 20 H 5.409675 4.946656 3.722866 4.651575 0.000000 21 H 4.275947 3.694109 3.408958 4.258319 1.757675 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 0.821909 0.056551 1.394793 2 14 0 -0.292376 0.536898 -0.047756 3 6 0 0.764016 -0.253444 -1.398537 4 6 0 1.821734 -1.070691 -0.613771 5 6 0 2.149894 -0.336746 0.702468 6 1 0 2.783387 -0.950551 1.348538 7 1 0 2.719997 0.570093 0.473521 8 1 0 1.412809 -2.058788 -0.375062 9 1 0 2.724795 -1.242242 -1.205598 10 1 0 1.246684 0.546151 -1.970183 11 1 0 0.214532 -0.866229 -2.115661 12 9 0 -0.294152 2.155476 -0.235017 13 6 0 -2.096402 0.031858 0.051398 14 6 0 -2.347652 -1.479736 0.177605 15 1 0 -1.900014 -1.890063 1.086152 16 1 0 -3.416772 -1.702046 0.215223 17 1 0 -1.932091 -2.031053 -0.669782 18 1 0 -2.548327 0.560780 0.897808 19 1 0 -2.597703 0.422625 -0.841081 20 1 0 0.950767 0.847135 2.136385 21 1 0 0.401578 -0.808424 1.919737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1007902 1.3448183 1.1189076 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 486.5791838388 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= 2.34D-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) = -626.034463371 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07509 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96956 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45023 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74358 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46293 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22901 9.28031 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565752 0.298031 0.093079 -0.119631 0.139214 -0.027216 2 Si 0.298031 11.496321 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710191 0.046332 -0.023412 0.011734 4 C -0.119631 -0.067237 0.046332 5.393012 0.110025 -0.037388 5 C 0.139214 -0.130366 -0.023412 0.110025 5.464473 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015552 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308713 0.027470 -0.020998 -0.021092 -0.000085 13 C -0.042779 0.287402 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021535 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021337 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308713 3 C -0.015552 -0.075831 -0.017999 0.392664 0.394875 0.027470 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039817 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039817 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230730 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042779 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287402 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021535 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910765 -0.213003 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213003 5.461625 0.426742 0.384188 0.430448 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579864 -0.031269 -0.007509 17 H -0.063265 0.430448 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021337 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559578 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637004 2 Si 1.631338 3 C -0.722015 4 C -0.138116 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507543 13 C -0.527687 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128118 20 H 0.118968 21 H 0.116217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631338 3 C -0.475400 4 C 0.067446 5 C -0.002097 12 F -0.507543 13 C -0.273719 14 C -0.038204 Electronic spatial extent (au): = 1261.1826 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3073 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7580 XXY= 7.1085 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2440 YYYY= -477.0272 ZZZZ= -333.1653 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9953 ZZZY= -3.3474 XXYY= -232.4636 XXZZ= -211.0758 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791838388D+02 E-N=-2.449461551879D+03 KE= 6.240374760553D+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 0.000000137 0.000000915 -0.000001215 2 14 -0.000000417 0.000000207 -0.000000423 3 6 -0.000001007 -0.000000731 0.000000295 4 6 -0.000000316 -0.000000946 0.000000749 5 6 0.000000383 0.000000938 0.000000297 6 1 0.000001003 0.000001106 -0.000000170 7 1 -0.000000310 0.000000332 -0.000000786 8 1 0.000000868 -0.000000275 0.000001328 9 1 0.000000362 -0.000001083 0.000000901 10 1 -0.000001312 -0.000001734 -0.000000058 11 1 -0.000000806 -0.000001922 0.000000709 12 9 -0.000001605 -0.000000011 -0.000001930 13 6 -0.000000886 -0.000000422 -0.000000970 14 6 0.000000472 0.000000112 0.000000894 15 1 0.000001261 0.000000609 0.000000742 16 1 0.000000710 0.000000055 0.000000814 17 1 0.000000730 -0.000000674 0.000001334 18 1 0.000000153 0.000000808 -0.000000914 19 1 -0.000000965 -0.000000674 -0.000000169 20 1 0.000000335 0.000001988 -0.000001267 21 1 0.000001211 0.000001401 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000097 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 --- 0.00270 0.00461 0.00690 0.01085 0.02227 Eigenvalues --- 0.02278 0.03519 0.04037 0.04367 0.04789 Eigenvalues --- 0.04907 0.04929 0.05298 0.05320 0.05385 Eigenvalues --- 0.05439 0.05829 0.05948 0.06088 0.07036 Eigenvalues --- 0.07125 0.07629 0.07695 0.07986 0.08977 Eigenvalues --- 0.09684 0.10027 0.11613 0.12602 0.13688 Eigenvalues --- 0.16000 0.16000 0.16000 0.19257 0.19665 Eigenvalues --- 0.20278 0.20700 0.20940 0.21926 0.26778 Eigenvalues --- 0.26999 0.27207 0.28740 0.34163 0.34164 Eigenvalues --- 0.34169 0.34170 0.34202 0.34237 0.34425 Eigenvalues --- 0.34439 0.34465 0.34491 0.34510 0.34622 Eigenvalues --- 0.34629 0.45933 RFO step: Lambda= 0.00000000D+00 EMin= 2.69615054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000194 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 -0.00000 0.00000 -0.00000 -0.00000 2.92605 R3 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R4 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R5 3.56814 -0.00000 0.00000 -0.00000 -0.00000 3.56814 R6 3.07907 -0.00000 0.00000 -0.00000 -0.00000 3.07907 R7 3.54514 -0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R9 2.06931 0.00000 0.00000 0.00000 0.00000 2.06932 R10 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07055 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 0.00000 0.00000 0.00000 0.00000 2.90549 R17 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80240 A2 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A3 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92062 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 -0.00000 0.00000 0.00000 0.00000 1.68110 A8 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 -0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 0.00000 0.00000 0.00000 0.00000 1.81345 A14 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 -0.00000 0.00000 -0.00000 -0.00000 2.00788 A16 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 -0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A21 1.95232 0.00000 0.00000 0.00000 0.00000 1.95232 A22 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A23 1.94003 0.00000 0.00000 0.00000 0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A26 1.95552 -0.00000 0.00000 -0.00000 -0.00000 1.95552 A27 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A28 1.93949 0.00000 0.00000 0.00000 0.00000 1.93949 A29 1.90321 -0.00000 0.00000 -0.00000 -0.00000 1.90321 A30 1.86159 0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 0.00000 0.00000 2.01103 A32 1.88338 -0.00000 0.00000 0.00000 0.00000 1.88338 A33 1.87644 -0.00000 0.00000 0.00000 0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 -0.00000 -0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 A39 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A40 1.87108 -0.00000 0.00000 -0.00000 -0.00000 1.87108 A41 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 -0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00000 0.00000 0.27404 D2 -1.70615 0.00000 0.00000 0.00000 0.00000 -1.70614 D3 2.46588 0.00000 0.00000 0.00000 0.00000 2.46588 D4 2.41386 -0.00000 0.00000 0.00000 0.00000 2.41387 D5 0.43368 0.00000 0.00000 0.00000 0.00000 0.43368 D6 -1.67748 0.00000 0.00000 0.00000 0.00000 -1.67748 D7 -1.77492 0.00000 0.00000 0.00000 0.00000 -1.77492 D8 2.52808 0.00000 0.00000 0.00000 0.00000 2.52808 D9 0.41692 0.00000 0.00000 0.00000 0.00000 0.41692 D10 -0.65547 0.00000 0.00000 -0.00000 -0.00000 -0.65547 D11 -2.80521 -0.00000 0.00000 -0.00000 -0.00000 -2.80521 D12 1.41906 0.00000 0.00000 -0.00000 -0.00000 1.41906 D13 -2.80878 0.00000 0.00000 0.00000 0.00000 -2.80878 D14 1.32467 0.00000 0.00000 0.00000 0.00000 1.32467 D15 -0.73425 0.00000 0.00000 0.00000 0.00000 -0.73425 D16 1.39224 0.00000 0.00000 -0.00000 -0.00000 1.39224 D17 -0.75750 -0.00000 0.00000 -0.00000 -0.00000 -0.75751 D18 -2.81642 -0.00000 0.00000 -0.00000 -0.00000 -2.81642 D19 0.16536 -0.00000 0.00000 -0.00000 -0.00000 0.16536 D20 -1.88366 0.00000 0.00000 -0.00000 -0.00000 -1.88366 D21 2.31598 0.00000 0.00000 -0.00000 -0.00000 2.31597 D22 2.15212 -0.00000 0.00000 -0.00000 -0.00000 2.15211 D23 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D24 -1.98046 -0.00000 0.00000 -0.00000 -0.00000 -1.98046 D25 -2.02340 -0.00000 0.00000 -0.00000 -0.00000 -2.02341 D26 2.21076 -0.00000 0.00000 -0.00000 -0.00000 2.21075 D27 0.12721 -0.00000 0.00000 -0.00000 -0.00000 0.12721 D28 -1.03168 -0.00000 0.00000 -0.00000 -0.00000 -1.03168 D29 1.12343 -0.00000 0.00000 -0.00000 -0.00000 1.12343 D30 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10325 D31 0.96168 -0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 -0.00000 -0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57686 0.00000 0.00000 0.00000 0.00000 -0.57685 D38 1.49786 0.00000 0.00000 0.00000 0.00000 1.49786 D39 -2.72990 -0.00000 0.00000 0.00000 0.00000 -2.72990 D40 1.44689 0.00000 0.00000 0.00000 0.00000 1.44689 D41 -2.76158 0.00000 0.00000 0.00000 0.00000 -2.76158 D42 -0.70615 0.00000 0.00000 0.00000 0.00000 -0.70615 D43 -2.75804 0.00000 0.00000 0.00000 0.00000 -2.75804 D44 -0.68332 -0.00000 0.00000 0.00000 0.00000 -0.68332 D45 1.37210 -0.00000 0.00000 0.00000 0.00000 1.37210 D46 0.84078 -0.00000 0.00000 -0.00000 -0.00000 0.84078 D47 3.00012 -0.00000 0.00000 -0.00000 -0.00000 3.00012 D48 -1.23590 -0.00000 0.00000 -0.00000 -0.00000 -1.23590 D49 -1.23953 -0.00000 0.00000 -0.00000 -0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 -0.00000 -0.00000 0.91981 D51 2.96698 0.00000 0.00000 -0.00000 -0.00000 2.96698 D52 3.00112 0.00000 0.00000 -0.00000 -0.00000 3.00112 D53 -1.12273 0.00000 0.00000 -0.00000 -0.00000 -1.12273 D54 0.92444 0.00000 0.00000 -0.00000 -0.00000 0.92444 D55 1.06550 -0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 -0.00000 -0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 -0.00000 -0.00000 1.02174 D60 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 -0.00000 0.00000 -0.00000 -0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.078860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1007918 1.3448171 1.1189073 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 486.5791721421 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.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) = -626.034463371 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000297 0.000001121 -0.000000864 2 14 -0.000000525 0.000000218 -0.000000625 3 6 -0.000000771 -0.000001187 0.000000270 4 6 0.000000026 -0.000000581 0.000000682 5 6 0.000000323 0.000000590 -0.000000086 6 1 0.000001006 0.000001036 0.000000090 7 1 -0.000000292 0.000000445 -0.000000824 8 1 0.000000855 -0.000000425 0.000001365 9 1 0.000000037 -0.000001015 0.000000988 10 1 -0.000001448 -0.000001501 -0.000000116 11 1 -0.000000710 -0.000001764 0.000000857 12 9 -0.000001644 -0.000000044 -0.000001900 13 6 -0.000000416 -0.000000101 -0.000000429 14 6 0.000000595 -0.000000017 0.000000723 15 1 0.000001274 0.000000670 0.000000760 16 1 0.000000715 -0.000000054 0.000000834 17 1 0.000000549 -0.000000753 0.000001339 18 1 -0.000000249 0.000000749 -0.000001018 19 1 -0.000000989 -0.000000682 -0.000000432 20 1 0.000000228 0.000001830 -0.000001442 21 1 0.000001138 0.000001464 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000019 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= -3.15D-11 DEPred=-3.08D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 1.39D-05 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00270 0.00461 0.00690 0.01085 0.02227 Eigenvalues --- 0.02278 0.03519 0.04037 0.04367 0.04789 Eigenvalues --- 0.04907 0.04929 0.05298 0.05320 0.05385 Eigenvalues --- 0.05439 0.05829 0.05948 0.06088 0.07036 Eigenvalues --- 0.07125 0.07629 0.07695 0.07986 0.08977 Eigenvalues --- 0.09684 0.10027 0.11613 0.12602 0.13688 Eigenvalues --- 0.16000 0.16000 0.16000 0.19257 0.19665 Eigenvalues --- 0.20278 0.20700 0.20940 0.21926 0.26778 Eigenvalues --- 0.26999 0.27207 0.28740 0.34163 0.34164 Eigenvalues --- 0.34169 0.34170 0.34202 0.34237 0.34425 Eigenvalues --- 0.34439 0.34465 0.34491 0.34510 0.34622 Eigenvalues --- 0.34629 0.45933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.34713625D-13. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69615054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000124 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 -0.00000 0.00000 -0.00000 -0.00000 2.92605 R3 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R4 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R5 3.56814 -0.00000 0.00000 -0.00000 -0.00000 3.56814 R6 3.07907 0.00000 0.00000 0.00000 0.00000 3.07907 R7 3.54514 -0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R9 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R10 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06596 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 -0.00000 0.00000 -0.00000 -0.00000 2.90549 R17 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80240 A2 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A3 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 0.00000 0.00000 0.00000 0.00000 1.68110 A8 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 -0.00000 0.00000 -0.00000 -0.00000 1.81345 A14 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A16 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.95232 -0.00000 0.00000 0.00000 0.00000 1.95232 A22 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A23 1.94003 -0.00000 0.00000 -0.00000 -0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 0.00000 0.00000 -0.00000 -0.00000 1.89649 A26 1.95552 -0.00000 0.00000 0.00000 0.00000 1.95552 A27 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A28 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A29 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A30 1.86159 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 -0.00000 -0.00000 2.01103 A32 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 A33 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 0.00000 0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A39 1.94994 0.00000 0.00000 -0.00000 -0.00000 1.94994 A40 1.87108 0.00000 0.00000 0.00000 0.00000 1.87108 A41 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00000 0.00000 0.27404 D2 -1.70614 0.00000 0.00000 0.00000 0.00000 -1.70614 D3 2.46588 0.00000 0.00000 0.00000 0.00000 2.46588 D4 2.41387 -0.00000 0.00000 0.00000 0.00000 2.41387 D5 0.43368 0.00000 0.00000 0.00000 0.00000 0.43368 D6 -1.67748 0.00000 0.00000 0.00000 0.00000 -1.67748 D7 -1.77492 -0.00000 0.00000 0.00000 0.00000 -1.77492 D8 2.52808 0.00000 0.00000 0.00000 0.00000 2.52808 D9 0.41692 0.00000 0.00000 0.00000 0.00000 0.41692 D10 -0.65547 -0.00000 0.00000 -0.00000 -0.00000 -0.65547 D11 -2.80521 -0.00000 0.00000 -0.00000 -0.00000 -2.80521 D12 1.41906 0.00000 0.00000 -0.00000 -0.00000 1.41906 D13 -2.80878 0.00000 0.00000 -0.00000 -0.00000 -2.80878 D14 1.32467 0.00000 0.00000 -0.00000 -0.00000 1.32467 D15 -0.73425 0.00000 0.00000 -0.00000 -0.00000 -0.73425 D16 1.39224 -0.00000 0.00000 -0.00000 -0.00000 1.39223 D17 -0.75751 -0.00000 0.00000 -0.00000 -0.00000 -0.75751 D18 -2.81642 -0.00000 0.00000 -0.00000 -0.00000 -2.81642 D19 0.16536 0.00000 0.00000 -0.00000 -0.00000 0.16536 D20 -1.88366 -0.00000 0.00000 -0.00000 -0.00000 -1.88367 D21 2.31597 -0.00000 0.00000 -0.00000 -0.00000 2.31597 D22 2.15211 -0.00000 0.00000 -0.00000 -0.00000 2.15211 D23 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10308 D24 -1.98046 -0.00000 0.00000 -0.00000 -0.00000 -1.98046 D25 -2.02341 -0.00000 0.00000 -0.00000 -0.00000 -2.02341 D26 2.21075 -0.00000 0.00000 -0.00000 -0.00000 2.21075 D27 0.12721 -0.00000 0.00000 -0.00000 -0.00000 0.12720 D28 -1.03168 -0.00000 0.00000 -0.00000 -0.00000 -1.03169 D29 1.12343 -0.00000 0.00000 -0.00000 -0.00000 1.12343 D30 3.10325 -0.00000 0.00000 -0.00000 -0.00000 3.10325 D31 0.96168 0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 0.00000 0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57685 -0.00000 0.00000 0.00000 0.00000 -0.57685 D38 1.49786 0.00000 0.00000 0.00000 0.00000 1.49786 D39 -2.72990 -0.00000 0.00000 0.00000 0.00000 -2.72990 D40 1.44689 -0.00000 0.00000 0.00000 0.00000 1.44689 D41 -2.76158 0.00000 0.00000 0.00000 0.00000 -2.76158 D42 -0.70615 -0.00000 0.00000 0.00000 0.00000 -0.70615 D43 -2.75804 -0.00000 0.00000 0.00000 0.00000 -2.75804 D44 -0.68332 0.00000 0.00000 0.00000 0.00000 -0.68332 D45 1.37210 -0.00000 0.00000 0.00000 0.00000 1.37210 D46 0.84078 0.00000 0.00000 0.00000 0.00000 0.84078 D47 3.00012 0.00000 0.00000 0.00000 0.00000 3.00012 D48 -1.23590 0.00000 0.00000 0.00000 0.00000 -1.23590 D49 -1.23954 0.00000 0.00000 0.00000 0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 0.00000 0.00000 0.91981 D51 2.96698 -0.00000 0.00000 0.00000 0.00000 2.96698 D52 3.00112 0.00000 0.00000 0.00000 0.00000 3.00112 D53 -1.12273 0.00000 0.00000 0.00000 0.00000 -1.12273 D54 0.92444 -0.00000 0.00000 0.00000 0.00000 0.92444 D55 1.06550 0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 0.00000 0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 0.00000 0.00000 1.02174 D60 3.11279 -0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 -0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 0.00000 0.00000 0.00000 0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 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=-4.897174D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8882 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6294 -DE/DX = 0.0 ! ! R7 R(2,13) 1.876 -DE/DX = 0.0 ! ! R8 R(3,4) 1.55 -DE/DX = 0.0 ! ! R9 R(3,10) 1.095 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5424 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0933 -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) 1.5375 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0957 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2697 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.8987 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.941 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.7355 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0431 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9514 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.32 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9822 -DE/DX = 0.0 ! ! A9 A(1,2,13) 117.3481 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5234 -DE/DX = 0.0 ! ! A11 A(3,2,13) 117.5898 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8102 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.9031 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.3259 -DE/DX = 0.0 ! ! A15 A(2,3,11) 115.043 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.3969 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3407 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.7874 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0483 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3358 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8596 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.8213 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1556 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.5417 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6608 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0431 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2417 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1248 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0461 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6615 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.2236 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9099 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.512 -DE/DX = 0.0 ! ! A34 A(14,13,18) 110.1084 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.0429 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.5673 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.7438 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.2694 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.7233 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.2049 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.423 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.2221 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.7012 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -97.7549 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 141.2845 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 138.3043 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.8482 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -96.1124 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.6955 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.8484 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 23.8878 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.5556 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.7268 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.3062 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -160.931 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.8978 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.0692 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.7693 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.4019 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.3689 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.4745 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.926 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.6955 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.307 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 5.9064 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.472 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -115.9326 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 126.6668 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 7.2884 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) -59.1112 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) 64.3676 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) 177.8031 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 55.1002 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) 178.5789 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) -67.9855 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) 177.7746 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) -58.7466 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 54.6889 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.0512 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.8213 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.4116 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.9008 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.2267 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.4595 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.024 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.1515 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.6157 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.173 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 171.8941 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.8117 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -71.0202 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.701 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 169.9952 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 171.9513 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.3275 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 52.9667 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 61.0487 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) -179.1511 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -59.3429 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -61.2589 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 58.5413 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 178.3495 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -177.2212 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -57.421 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 62.3872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1007918 1.3448171 1.1189073 ********************************************************************** 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96957 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45022 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74359 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23414 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46294 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22901 9.28031 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565752 0.298031 0.093079 -0.119631 0.139213 -0.027216 2 Si 0.298031 11.496322 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710191 0.046331 -0.023411 0.011734 4 C -0.119631 -0.067237 0.046331 5.393015 0.110023 -0.037388 5 C 0.139213 -0.130366 -0.023411 0.110023 5.464474 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015553 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308713 0.027471 -0.020998 -0.021092 -0.000085 13 C -0.042780 0.287402 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021535 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021337 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308713 3 C -0.015553 -0.075831 -0.017999 0.392664 0.394875 0.027471 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039818 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039818 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230731 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042780 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287402 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021535 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910764 -0.213002 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213002 5.461625 0.426742 0.384188 0.430447 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579863 -0.031269 -0.007509 17 H -0.063265 0.430447 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021337 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637004 2 Si 1.631338 3 C -0.722015 4 C -0.138117 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507544 13 C -0.527686 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128118 20 H 0.118968 21 H 0.116217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631338 3 C -0.475400 4 C 0.067445 5 C -0.002097 12 F -0.507544 13 C -0.273719 14 C -0.038205 Electronic spatial extent (au): = 1261.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3074 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7579 XXY= 7.1086 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2451 YYYY= -477.0266 ZZZZ= -333.1653 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9952 ZZZY= -3.3474 XXYY= -232.4637 XXZZ= -211.0760 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791721421D+02 E-N=-2.449461532130D+03 KE= 6.240374783835D+02 B after Tr= -0.000001 -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=1.88502333 B2=1.88817688 B3=1.55000568 B4=1.54235152 B5=1.09337886 B6=1.09535 B7=1.09569063 B8=1.09325629 B9=1.09503454 B10=1.09165199 B11=1.62937547 B12=1.87600801 B13=1.53752151 B14=1.09279721 B15=1.09263654 B16=1.09302639 B17=1.09562905 B18=1.09568302 B19=1.09159756 B20=1.09563942 A1=96.32000947 A2=103.90305797 A3=109.04832647 A4=111.12483258 A5=109.04613885 A6=109.33577936 A7=111.85960548 A8=108.32585468 A9=115.04299892 A10=109.98224009 A11=117.34813101 A12=115.22357445 A13=111.74382604 A14=111.2693826 A15=111.72328034 A16=107.90993095 A17=107.51200445 A18=113.89867361 A19=109.94099475 D1=9.47454131 D2=-33.05124668 D3=171.89410228 D4=-70.81170456 D5=85.82125936 D6=-156.41156178 D7=-107.92602355 D8=132.69553393 D9=-97.754889 D10=141.28448162 D11=-59.11116977 D12=61.04870798 D13=-179.15110523 D14=-59.34289536 D15=64.36759128 D16=177.80310506 D17=138.30428478 D18=-101.69549513 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\26 -Jun-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTi ght) FREQ(Anharmonic,vibrot) int=ultrafine\\C6H13FSi 1-ETHYL-1-FLUOROS ILACYCLOPENTANE conformer A C1 28Si\\0,1\C,0.0000005915,0.0000011307,- 0.0000004953\Si,0.0000009119,0.0000010065,1.8850228391\C,1.8767025673, 0.0000008793,2.0928757244\C,2.4102427602,0.2476715348,0.6588214295\C,1 .4508240946,-0.407839053,-0.3554122184\H,1.7144492229,-0.1344662769,-1 .3807153147\H,1.5469457183,-1.4967612522,-0.2861250614\H,2.4457157467, 1.3256930341,0.4660799823\H,3.4305983996,-0.1245526539,0.5341906046\H, 2.183691684,-0.9890348399,2.4487783529\H,2.2621614994,0.7269028673,2.8 103288415\F,-0.6095203436,-1.4047469739,2.4418274594\C,-0.969612923,1. 3551774162,2.7468534262\C,-0.5283900126,2.7898340669,2.4136042307\H,-0 .6396592488,3.0106593336,1.3491508005\H,-1.1241826062,3.5247985625,2.9 60150642\H,0.5185690714,2.9623461358,2.6759455241\H,-2.0287372134,1.22 01274878,2.5010480821\H,-0.8934781912,1.1799318683,3.8257481265\H,-0.7 451997668,-0.6638480317,-0.4422288745\H,-0.208780816,1.0085677713,-0.3 736706642\\Version=ES64L-G16RevC.01\State=1-A\HF=-626.0344634\RMSD=5.0 35e-09\RMSF=8.820e-07\Dipole=0.2392755,0.677886,-0.2180223\Quadrupole= 0.6129097,-1.3611232,0.7482135,-2.0183089,0.6454361,1.7092124\PG=C01 [ X(C6H13F1Si1)]\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 13 minutes 15.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 26 05:46:34 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-77271/396/Gau-314723.chk" ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 28Si ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000005915,0.0000011307,-0.0000004953 Si,0,0.0000009119,0.0000010065,1.8850228391 C,0,1.8767025673,0.0000008793,2.0928757244 C,0,2.4102427602,0.2476715348,0.6588214295 C,0,1.4508240946,-0.407839053,-0.3554122184 H,0,1.7144492229,-0.1344662769,-1.3807153147 H,0,1.5469457183,-1.4967612522,-0.2861250614 H,0,2.4457157467,1.3256930341,0.4660799823 H,0,3.4305983996,-0.1245526539,0.5341906046 H,0,2.183691684,-0.9890348399,2.4487783529 H,0,2.2621614994,0.7269028673,2.8103288415 F,0,-0.6095203436,-1.4047469739,2.4418274594 C,0,-0.969612923,1.3551774162,2.7468534262 C,0,-0.5283900126,2.7898340669,2.4136042307 H,0,-0.6396592488,3.0106593336,1.3491508005 H,0,-1.1241826062,3.5247985625,2.960150642 H,0,0.5185690714,2.9623461358,2.6759455241 H,0,-2.0287372134,1.2201274878,2.5010480821 H,0,-0.8934781912,1.1799318683,3.8257481265 H,0,-0.7451997668,-0.6638480317,-0.4422288745 H,0,-0.208780816,1.0085677713,-0.3736706642 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) 1.885 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5484 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8882 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.6294 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.876 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.55 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.095 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5424 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0933 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) 1.5375 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0928 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.2697 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 113.8987 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.941 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.7355 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 110.0431 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9514 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.32 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9822 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 117.3481 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.5234 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 117.5898 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 105.8102 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.9031 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.3259 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 115.043 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 110.3969 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 112.3407 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.7874 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0483 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.3358 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 111.8596 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 108.8213 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 111.1556 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.5417 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 108.6608 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 112.0431 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 109.2417 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 111.1248 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 109.0461 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.6615 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 115.2236 calculate D2E/DX2 analytically ! ! A32 A(2,13,18) 107.9099 calculate D2E/DX2 analytically ! ! A33 A(2,13,19) 107.512 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 110.1084 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 110.0429 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 105.5673 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 111.7438 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 111.2694 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.7233 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.2049 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.423 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.2221 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 15.7012 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -97.7549 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 141.2845 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 138.3043 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,12) 24.8482 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,13) -96.1124 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -101.6955 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,12) 144.8484 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,13) 23.8878 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -37.5556 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -160.7268 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 81.3062 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -160.931 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 75.8978 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -42.0692 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 79.7693 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -43.4019 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,7) -161.3689 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 9.4745 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -107.926 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 132.6955 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 123.307 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) 5.9064 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) -113.472 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) -115.9326 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) 126.6668 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 7.2884 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) -59.1112 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,18) 64.3676 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,19) 177.8031 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 55.1002 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,18) 178.5789 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,19) -67.9855 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,14) 177.7746 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,18) -58.7466 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,19) 54.6889 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -33.0512 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 85.8213 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,9) -156.4116 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,5) 82.9008 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,8) -158.2267 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,9) -40.4595 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) -158.024 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,8) -39.1515 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,9) 78.6157 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 48.173 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) 171.8941 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,7) -70.8117 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) -71.0202 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 52.701 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,7) 169.9952 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,1) 171.9513 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,6) -64.3275 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,7) 52.9667 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 61.0487 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) -179.1511 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -59.3429 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -61.2589 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) 58.5413 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 178.3495 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,15) -177.2212 calculate D2E/DX2 analytically ! ! D62 D(19,13,14,16) -57.421 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,17) 62.3872 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 0.000001 0.000001 -0.000000 2 14 0 0.000001 0.000001 1.885023 3 6 0 1.876703 0.000001 2.092876 4 6 0 2.410243 0.247672 0.658821 5 6 0 1.450824 -0.407839 -0.355412 6 1 0 1.714449 -0.134466 -1.380715 7 1 0 1.546946 -1.496761 -0.286125 8 1 0 2.445716 1.325693 0.466080 9 1 0 3.430598 -0.124553 0.534191 10 1 0 2.183692 -0.989035 2.448778 11 1 0 2.262161 0.726903 2.810329 12 9 0 -0.609520 -1.404747 2.441827 13 6 0 -0.969613 1.355177 2.746853 14 6 0 -0.528390 2.789834 2.413604 15 1 0 -0.639659 3.010659 1.349151 16 1 0 -1.124183 3.524799 2.960151 17 1 0 0.518569 2.962346 2.675946 18 1 0 -2.028737 1.220127 2.501048 19 1 0 -0.893478 1.179932 3.825748 20 1 0 -0.745200 -0.663848 -0.442229 21 1 0 -0.208781 1.008568 -0.373671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 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 0.821908 0.056549 1.394794 2 14 0 -0.292376 0.536897 -0.047756 3 6 0 0.764016 -0.253445 -1.398537 4 6 0 1.821736 -1.070690 -0.613771 5 6 0 2.149894 -0.336746 0.702469 6 1 0 2.783387 -0.950551 1.348539 7 1 0 2.719996 0.570094 0.473523 8 1 0 1.412812 -2.058788 -0.375063 9 1 0 2.724798 -1.242239 -1.205598 10 1 0 1.246683 0.546150 -1.970184 11 1 0 0.214532 -0.866230 -2.115660 12 9 0 -0.294150 2.155475 -0.235017 13 6 0 -2.096402 0.031860 0.051398 14 6 0 -2.347656 -1.479734 0.177604 15 1 0 -1.900018 -1.890061 1.086151 16 1 0 -3.416776 -1.702043 0.215222 17 1 0 -1.932095 -2.031052 -0.669782 18 1 0 -2.548326 0.560782 0.897807 19 1 0 -2.597703 0.422628 -0.841082 20 1 0 0.950764 0.847133 2.136386 21 1 0 0.401578 -0.808427 1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1007918 1.3448171 1.1189073 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 486.5791721421 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.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) = -626.034463371 A.U. after 1 cycles NFock= 1 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 0.62975549D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15255 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19565 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23766 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29823 0.30377 0.31741 0.33205 0.34114 Alpha virt. eigenvalues -- 0.34238 0.34820 0.35665 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38776 0.39365 0.41732 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44567 0.46486 0.46951 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52119 0.53040 0.53802 0.54474 0.55803 Alpha virt. eigenvalues -- 0.56759 0.57603 0.59136 0.60161 0.61167 Alpha virt. eigenvalues -- 0.62015 0.62495 0.63765 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66371 0.67396 0.67778 0.70187 0.71178 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73695 0.74214 0.74965 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77351 0.78793 0.81020 Alpha virt. eigenvalues -- 0.82267 0.84559 0.87344 0.89125 0.90705 Alpha virt. eigenvalues -- 0.91394 0.93592 0.95346 0.96957 1.01127 Alpha virt. eigenvalues -- 1.02395 1.04575 1.05719 1.07077 1.09982 Alpha virt. eigenvalues -- 1.12119 1.14537 1.17283 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23255 1.23721 1.25509 1.27674 1.29227 Alpha virt. eigenvalues -- 1.30106 1.31258 1.31619 1.34053 1.38585 Alpha virt. eigenvalues -- 1.38834 1.39741 1.39985 1.41720 1.45640 Alpha virt. eigenvalues -- 1.47305 1.48578 1.49189 1.50198 1.52302 Alpha virt. eigenvalues -- 1.58030 1.66661 1.67317 1.69517 1.70856 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84402 1.85638 1.86239 1.88306 1.89861 Alpha virt. eigenvalues -- 1.92625 1.94750 1.96207 1.99009 2.01774 Alpha virt. eigenvalues -- 2.04214 2.07638 2.09458 2.13572 2.14762 Alpha virt. eigenvalues -- 2.16224 2.17676 2.21135 2.22209 2.23662 Alpha virt. eigenvalues -- 2.25210 2.26048 2.26546 2.28130 2.30199 Alpha virt. eigenvalues -- 2.32142 2.33034 2.35846 2.36213 2.37933 Alpha virt. eigenvalues -- 2.40357 2.41729 2.44519 2.44937 2.46962 Alpha virt. eigenvalues -- 2.52251 2.55822 2.56853 2.61358 2.64122 Alpha virt. eigenvalues -- 2.72546 2.74235 2.74762 2.77026 2.78313 Alpha virt. eigenvalues -- 2.80603 2.81586 2.82769 2.83667 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91906 2.99950 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19999 3.21985 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27573 3.28630 3.32016 3.34377 3.38612 Alpha virt. eigenvalues -- 3.38829 3.41043 3.44262 3.45022 3.45808 Alpha virt. eigenvalues -- 3.49126 3.51548 3.53062 3.55030 3.55883 Alpha virt. eigenvalues -- 3.56950 3.59735 3.61074 3.62668 3.63844 Alpha virt. eigenvalues -- 3.64859 3.66602 3.68753 3.74358 3.75848 Alpha virt. eigenvalues -- 3.79428 3.81486 3.86301 3.89827 3.92630 Alpha virt. eigenvalues -- 4.18865 4.19501 4.21263 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39659 4.41817 4.42438 Alpha virt. eigenvalues -- 4.46294 5.98013 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22902 9.28032 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73869 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99107 24.01636 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565753 0.298031 0.093079 -0.119631 0.139213 -0.027216 2 Si 0.298031 11.496322 0.258659 -0.067237 -0.130366 -0.003150 3 C 0.093079 0.258659 5.710192 0.046331 -0.023411 0.011734 4 C -0.119631 -0.067237 0.046331 5.393015 0.110023 -0.037388 5 C 0.139213 -0.130366 -0.023411 0.110023 5.464474 0.412140 6 H -0.027216 -0.003150 0.011734 -0.037388 0.412140 0.606358 7 H -0.058444 0.025310 -0.015552 -0.032932 0.417718 -0.039856 8 H -0.000778 0.023615 -0.075831 0.468412 -0.076147 -0.008184 9 H 0.013373 0.002198 -0.017999 0.386607 -0.027459 -0.000990 10 H -0.010126 -0.016194 0.392664 -0.040049 0.015323 -0.000183 11 H -0.005412 -0.024274 0.394875 -0.029367 0.016695 -0.000180 12 F 0.034449 0.308714 0.027471 -0.020998 -0.021092 -0.000085 13 C -0.042780 0.287401 -0.027699 0.029967 -0.034103 -0.001343 14 C -0.020046 -0.043433 -0.017505 0.021536 0.033714 0.000583 15 H -0.002733 0.006701 -0.002700 -0.001676 -0.000430 0.000027 16 H 0.001407 -0.002532 0.000433 0.001058 -0.000643 -0.000002 17 H -0.002153 0.006462 0.000546 -0.004282 0.000599 0.000003 18 H -0.008925 -0.022813 -0.000562 -0.000523 0.000970 -0.000000 19 H 0.001384 -0.008266 -0.013270 -0.000735 -0.000774 0.000010 20 H 0.390970 -0.046035 -0.003180 0.014650 0.005576 -0.001845 21 H 0.397588 0.019548 -0.016259 0.021336 -0.085823 -0.011237 7 8 9 10 11 12 1 C -0.058444 -0.000778 0.013373 -0.010126 -0.005412 0.034449 2 Si 0.025310 0.023615 0.002198 -0.016194 -0.024274 0.308714 3 C -0.015552 -0.075831 -0.017999 0.392664 0.394875 0.027471 4 C -0.032932 0.468412 0.386607 -0.040049 -0.029367 -0.020998 5 C 0.417718 -0.076147 -0.027459 0.015323 0.016695 -0.021092 6 H -0.039856 -0.008184 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000922 -0.000212 -0.000994 8 H 0.007950 0.600065 -0.039818 0.007413 -0.010792 -0.000141 9 H -0.008210 -0.039818 0.604883 -0.011752 -0.000572 -0.000025 10 H 0.000922 0.007413 -0.011752 0.561401 -0.030153 -0.002435 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572482 0.000762 12 F -0.000994 -0.000141 -0.000025 -0.002435 0.000762 9.230729 13 C 0.000002 -0.000984 -0.000660 -0.003021 0.007336 -0.063562 14 C -0.000449 -0.000211 -0.000057 0.003395 -0.006294 0.014832 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000397 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000987 20 H -0.009017 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042780 -0.020046 -0.002733 0.001407 -0.002153 -0.008925 2 Si 0.287401 -0.043433 0.006701 -0.002532 0.006462 -0.022813 3 C -0.027699 -0.017505 -0.002700 0.000433 0.000546 -0.000562 4 C 0.029967 0.021536 -0.001676 0.001058 -0.004282 -0.000523 5 C -0.034103 0.033714 -0.000430 -0.000643 0.000599 0.000970 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000984 -0.000211 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003395 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007336 -0.006294 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000397 13 C 5.910766 -0.213003 -0.056944 -0.007574 -0.063265 0.408186 14 C -0.213003 5.461626 0.426742 0.384188 0.430447 -0.037760 15 H -0.056944 0.426742 0.575514 -0.031027 -0.034848 -0.005478 16 H -0.007574 0.384188 -0.031027 0.579863 -0.031269 -0.007509 17 H -0.063265 0.430447 -0.034848 -0.031269 0.573416 0.007673 18 H 0.408186 -0.037760 -0.005478 -0.007509 0.007673 0.572336 19 H 0.393509 -0.035520 0.007519 -0.008099 -0.004790 -0.031819 20 H -0.000896 0.004175 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006355 -0.009340 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001384 0.390970 0.397588 2 Si -0.008266 -0.046035 0.019548 3 C -0.013270 -0.003180 -0.016259 4 C -0.000735 0.014650 0.021336 5 C -0.000774 0.005576 -0.085823 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009017 0.007830 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001221 0.000802 13 C 0.393509 -0.000896 0.006355 14 C -0.035520 0.004175 -0.009340 15 H 0.007519 -0.000064 0.002337 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000080 0.000773 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031301 21 H -0.000058 -0.031301 0.580925 Mulliken charges: 1 1 C -0.637005 2 Si 1.631337 3 C -0.722015 4 C -0.138117 5 C -0.216197 6 H 0.100806 7 H 0.113295 8 H 0.104824 9 H 0.100738 10 H 0.132985 11 H 0.113630 12 F -0.507542 13 C -0.527687 14 C -0.397617 15 H 0.117060 16 H 0.122048 17 H 0.120305 18 H 0.125849 19 H 0.128119 20 H 0.118969 21 H 0.116217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401819 2 Si 1.631337 3 C -0.475400 4 C 0.067445 5 C -0.002096 12 F -0.507542 13 C -0.273719 14 C -0.038205 APT charges: 1 1 C -0.291432 2 Si 1.590043 3 C -0.290708 4 C 0.116001 5 C 0.116846 6 H -0.057648 7 H -0.039648 8 H -0.043267 9 H -0.053959 10 H -0.016323 11 H -0.003315 12 F -0.713620 13 C -0.273359 14 C 0.085203 15 H -0.014425 16 H -0.033135 17 H -0.014720 18 H -0.021425 19 H -0.022428 20 H -0.010544 21 H -0.008139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310115 2 Si 1.590043 3 C -0.310346 4 C 0.018775 5 C 0.019551 12 F -0.713620 13 C -0.317211 14 C 0.022923 Electronic spatial extent (au): = 1261.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8898 Z= 0.2197 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2422 YY= -63.3073 ZZ= -57.1683 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4014 ZZ= 1.7377 XY= 0.9036 XZ= -0.1730 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6115 YYY= 2.5903 ZZZ= -1.9532 XYY= 1.7579 XXY= 7.1085 XXZ= -1.6389 XZZ= -2.3460 YZZ= 6.5673 YYZ= 1.9283 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2447 YYYY= -477.0266 ZZZZ= -333.1652 XXXY= -3.1736 XXXZ= -3.0895 YYYX= -1.3958 YYYZ= 0.2380 ZZZX= 0.9952 ZZZY= -3.3474 XXYY= -232.4636 XXZZ= -211.0759 YYZZ= -123.8205 XXYZ= -2.4097 YYXZ= 1.2662 ZZXY= -1.3046 N-N= 4.865791721421D+02 E-N=-2.449461519837D+03 KE= 6.240374660124D+02 Exact polarizability: 102.750 -1.179 85.439 0.212 0.955 86.921 Approx polarizability: 131.162 -1.742 123.904 0.045 -0.092 124.103 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 --- -11.6308 -7.8329 -0.0017 0.0005 0.0013 13.3486 Low frequencies --- 60.3734 69.4600 143.6207 Diagonal vibrational polarizability: 17.5746210 7.5176337 10.4855944 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 -- 60.3403 69.4546 143.6200 Red. masses -- 2.7133 2.1069 2.2845 Frc consts -- 0.0058 0.0060 0.0278 IR Inten -- 0.2698 0.1690 0.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.01 -0.06 -0.05 -0.02 -0.01 0.01 0.01 2 14 0.01 0.07 0.00 0.00 0.02 -0.04 -0.03 0.02 0.04 3 6 -0.00 0.04 0.01 0.06 0.09 -0.03 -0.14 -0.10 0.02 4 6 -0.15 -0.12 0.03 -0.02 -0.00 -0.03 -0.07 -0.02 0.01 5 6 -0.04 -0.14 0.01 -0.05 -0.09 0.02 -0.02 0.08 -0.06 6 1 -0.13 -0.22 0.03 -0.11 -0.16 0.02 0.08 0.17 -0.07 7 1 0.11 -0.24 -0.02 0.01 -0.11 0.10 -0.11 0.12 -0.15 8 1 -0.33 -0.05 0.06 -0.08 0.00 -0.11 -0.02 -0.01 0.10 9 1 -0.18 -0.30 0.04 0.00 -0.01 0.00 -0.10 -0.03 -0.03 10 1 0.14 0.02 0.10 0.12 0.12 0.05 -0.20 -0.18 -0.13 11 1 -0.03 0.16 -0.06 0.08 0.17 -0.11 -0.23 -0.18 0.16 12 9 -0.07 0.07 -0.03 -0.02 0.03 0.04 0.12 0.02 0.06 13 6 0.05 -0.04 0.05 0.01 -0.02 -0.12 -0.02 0.00 -0.09 14 6 0.17 -0.07 -0.08 0.07 -0.01 0.20 0.14 -0.02 -0.05 15 1 0.27 -0.13 -0.16 -0.06 0.24 0.37 -0.08 0.11 0.12 16 1 0.19 -0.16 -0.02 0.07 -0.05 0.08 0.16 -0.17 -0.36 17 1 0.15 0.05 -0.17 0.23 -0.19 0.40 0.48 -0.04 0.12 18 1 0.05 -0.16 0.13 -0.10 0.15 -0.30 -0.19 -0.00 -0.18 19 1 -0.03 0.01 0.12 0.09 -0.25 -0.27 0.07 -0.10 -0.18 20 1 0.15 0.18 -0.09 -0.05 -0.08 0.01 -0.01 -0.00 0.03 21 1 -0.06 0.22 0.13 -0.11 -0.05 -0.05 0.05 -0.03 0.00 4 5 6 A A A Frequencies -- 148.1603 208.1252 251.6975 Red. masses -- 2.2174 1.6955 2.6643 Frc consts -- 0.0287 0.0433 0.0994 IR Inten -- 1.1292 2.3546 5.7306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 -0.01 -0.00 0.04 -0.02 -0.03 0.06 0.00 2 14 -0.03 0.02 -0.04 0.00 -0.01 -0.04 -0.03 -0.05 -0.02 3 6 -0.02 -0.00 -0.02 0.03 -0.03 -0.02 0.07 0.14 -0.04 4 6 0.02 0.06 -0.01 -0.04 -0.05 0.05 -0.09 0.01 0.02 5 6 -0.09 -0.00 0.05 -0.00 0.07 -0.04 -0.04 0.07 -0.03 6 1 -0.10 -0.02 0.05 0.06 0.16 -0.01 0.01 0.13 -0.03 7 1 -0.11 0.04 0.14 -0.07 0.08 -0.14 -0.08 0.08 -0.11 8 1 0.10 0.01 -0.09 -0.12 0.01 0.15 -0.26 0.10 0.08 9 1 0.06 0.17 0.02 -0.06 -0.18 0.06 -0.10 -0.18 0.06 10 1 -0.07 -0.00 -0.06 0.09 -0.07 -0.02 0.19 0.28 0.26 11 1 -0.01 -0.05 0.01 0.02 -0.02 -0.02 0.21 0.31 -0.29 12 9 0.12 0.01 -0.06 0.02 0.01 0.14 0.20 -0.05 -0.02 13 6 -0.02 0.02 0.09 0.00 -0.02 -0.10 -0.04 -0.07 0.07 14 6 0.15 -0.01 0.04 -0.01 -0.01 0.02 -0.07 -0.09 0.02 15 1 0.49 -0.06 -0.15 0.40 -0.04 -0.19 -0.26 -0.09 0.10 16 1 0.18 -0.11 0.38 -0.01 0.05 0.54 -0.09 -0.06 -0.20 17 1 -0.09 0.11 -0.15 -0.45 -0.02 -0.18 0.08 -0.09 0.09 18 1 0.08 -0.07 0.20 0.00 0.05 -0.14 0.03 -0.12 0.14 19 1 -0.19 0.04 0.19 0.00 -0.08 -0.13 -0.12 -0.02 0.14 20 1 -0.21 -0.19 0.10 -0.03 0.10 -0.08 -0.04 0.17 -0.11 21 1 -0.18 -0.17 -0.15 0.06 0.05 0.04 0.05 0.10 0.12 7 8 9 A A A Frequencies -- 264.1210 283.5438 330.1225 Red. masses -- 1.8991 2.3875 3.0705 Frc consts -- 0.0781 0.1131 0.1972 IR Inten -- 3.1743 6.9515 0.4883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.05 -0.05 0.12 -0.07 -0.02 -0.03 0.00 2 14 -0.02 -0.01 0.06 -0.00 -0.01 -0.11 0.07 0.12 -0.01 3 6 -0.08 0.03 0.02 0.01 -0.09 -0.08 -0.05 -0.02 -0.01 4 6 0.03 0.08 -0.08 0.07 0.02 -0.01 -0.03 0.01 0.02 5 6 -0.00 -0.09 0.04 -0.04 -0.04 0.06 -0.01 0.01 0.02 6 1 -0.15 -0.26 0.02 -0.19 -0.15 0.11 -0.01 -0.00 0.00 7 1 0.17 -0.16 0.18 0.11 -0.11 0.17 -0.02 0.02 0.04 8 1 0.15 -0.01 -0.23 0.17 -0.04 -0.10 -0.02 0.02 0.04 9 1 0.05 0.27 -0.10 0.12 0.15 0.03 -0.03 0.00 0.01 10 1 -0.19 0.07 -0.02 -0.05 -0.17 -0.23 -0.07 -0.19 -0.26 11 1 -0.10 -0.01 0.07 -0.00 -0.23 0.05 -0.21 -0.13 0.21 12 9 0.09 -0.02 -0.04 0.01 0.02 0.15 0.05 0.13 -0.02 13 6 -0.03 -0.04 -0.08 0.00 -0.00 0.08 0.11 -0.18 0.01 14 6 -0.03 -0.04 -0.00 -0.01 -0.01 0.01 -0.16 -0.17 0.02 15 1 0.16 -0.05 -0.10 -0.21 -0.00 0.11 -0.28 -0.27 0.03 16 1 -0.03 -0.02 0.24 -0.02 -0.02 -0.24 -0.22 0.11 0.00 17 1 -0.23 -0.05 -0.09 0.18 -0.01 0.10 -0.29 -0.27 0.02 18 1 -0.17 0.01 -0.18 0.17 -0.07 0.21 0.08 -0.17 -0.01 19 1 0.08 -0.13 -0.18 -0.16 0.08 0.20 0.09 -0.17 0.02 20 1 0.16 0.26 -0.13 -0.04 0.30 -0.25 -0.04 -0.22 0.20 21 1 0.03 0.26 0.28 -0.09 0.27 0.14 -0.13 -0.14 -0.25 10 11 12 A A A Frequencies -- 401.7016 498.5397 594.1604 Red. masses -- 4.6342 2.0944 2.3124 Frc consts -- 0.4406 0.3067 0.4810 IR Inten -- 11.0111 2.7174 4.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.15 0.09 -0.02 -0.04 0.05 -0.10 0.20 2 14 0.15 -0.10 0.01 -0.01 -0.03 -0.06 0.03 0.01 -0.01 3 6 -0.10 0.06 -0.14 -0.07 0.06 -0.04 0.09 0.02 -0.14 4 6 -0.16 0.11 -0.04 -0.09 0.13 0.09 0.00 0.01 -0.01 5 6 -0.17 0.06 0.03 0.15 0.01 0.10 -0.01 -0.02 0.01 6 1 -0.08 0.05 -0.08 -0.07 -0.29 0.04 0.19 0.06 -0.11 7 1 -0.23 0.11 0.05 0.39 -0.10 0.30 -0.18 0.08 -0.04 8 1 -0.21 0.13 -0.05 -0.32 0.27 0.28 -0.13 0.07 -0.01 9 1 -0.10 0.06 0.06 -0.19 -0.22 0.03 0.05 -0.12 0.09 10 1 -0.16 -0.02 -0.29 -0.15 -0.02 -0.21 0.05 -0.18 -0.44 11 1 -0.24 -0.02 0.05 -0.06 -0.14 0.12 -0.08 -0.16 0.13 12 9 -0.06 -0.14 -0.01 0.01 -0.04 0.00 -0.01 0.06 -0.02 13 6 0.26 0.01 -0.01 -0.04 0.01 -0.01 -0.16 0.02 -0.02 14 6 0.04 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.03 0.00 15 1 -0.04 0.01 0.00 0.03 0.04 -0.00 0.05 0.08 0.02 16 1 0.01 0.25 -0.03 0.02 -0.05 0.00 0.01 -0.20 0.02 17 1 -0.03 0.01 0.00 0.03 0.02 0.00 0.07 -0.01 0.03 18 1 0.34 0.08 -0.01 -0.01 0.01 0.00 -0.06 -0.06 0.09 19 1 0.32 0.10 -0.00 -0.05 0.01 -0.00 -0.29 0.04 0.07 20 1 -0.11 0.15 0.01 -0.09 -0.13 0.10 0.17 0.11 -0.04 21 1 -0.10 0.09 0.24 0.10 -0.14 -0.21 0.15 0.03 0.48 13 14 15 A A A Frequencies -- 647.8284 707.6563 710.1225 Red. masses -- 1.9752 1.9564 1.9156 Frc consts -- 0.4884 0.5772 0.5691 IR Inten -- 7.9426 37.7704 29.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.06 0.08 0.04 0.14 -0.01 0.12 -0.01 2 14 -0.03 -0.01 -0.09 0.04 -0.02 -0.08 0.09 0.02 0.04 3 6 -0.08 0.04 0.17 -0.10 -0.11 -0.06 0.02 0.01 0.02 4 6 -0.02 0.00 0.02 -0.05 0.00 0.00 -0.01 -0.03 -0.04 5 6 0.04 -0.02 0.01 -0.00 0.02 0.05 -0.03 0.02 -0.03 6 1 0.18 0.06 -0.05 0.06 -0.04 -0.07 -0.15 -0.04 0.04 7 1 -0.09 0.04 -0.07 0.02 -0.00 0.01 0.10 -0.07 -0.03 8 1 0.10 -0.06 -0.05 0.19 -0.11 -0.06 0.02 -0.04 -0.07 9 1 -0.08 0.17 -0.11 -0.01 0.27 -0.01 0.02 0.03 -0.00 10 1 -0.07 0.07 0.21 0.05 0.18 0.44 0.02 -0.02 -0.02 11 1 -0.13 0.13 0.13 0.22 0.14 -0.50 -0.12 0.06 0.08 12 9 0.00 0.02 -0.00 -0.01 0.05 0.01 -0.00 -0.08 0.01 13 6 0.07 -0.02 -0.11 -0.04 0.01 0.03 -0.12 0.01 -0.10 14 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 15 1 -0.03 0.18 0.09 0.01 -0.06 -0.03 0.08 0.27 0.08 16 1 -0.01 0.10 0.05 0.00 -0.08 -0.02 0.02 -0.20 0.12 17 1 -0.03 -0.21 0.12 0.02 0.07 -0.04 0.05 -0.17 0.12 18 1 0.47 -0.18 0.22 -0.13 0.07 -0.06 0.17 -0.21 0.21 19 1 -0.31 0.21 0.21 0.03 -0.08 -0.06 -0.41 0.25 0.18 20 1 0.09 0.07 -0.10 0.08 -0.17 0.36 -0.04 -0.18 0.31 21 1 0.13 0.01 0.27 0.00 -0.09 -0.13 -0.12 -0.06 -0.39 16 17 18 A A A Frequencies -- 741.9780 788.6857 847.2576 Red. masses -- 2.4835 2.6902 2.9971 Frc consts -- 0.8056 0.9859 1.2676 IR Inten -- 58.0083 79.1227 81.3066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.07 -0.08 -0.09 -0.11 0.08 -0.12 -0.11 2 14 0.13 0.01 -0.09 0.11 -0.09 0.08 0.03 0.15 0.02 3 6 -0.04 0.10 0.15 -0.07 -0.07 -0.01 -0.03 -0.09 -0.05 4 6 -0.02 -0.01 0.03 0.00 0.03 -0.01 -0.06 0.13 0.12 5 6 -0.00 -0.02 0.02 0.03 0.04 0.01 -0.08 -0.03 -0.02 6 1 0.15 0.15 0.03 -0.12 -0.08 0.04 0.00 -0.06 -0.14 7 1 -0.17 0.05 -0.12 0.09 0.06 0.23 -0.15 0.04 0.07 8 1 0.05 -0.06 -0.09 -0.04 0.10 0.21 0.12 0.05 0.13 9 1 -0.07 0.15 -0.08 -0.06 -0.14 -0.06 0.01 0.26 0.18 10 1 -0.06 -0.00 0.00 -0.08 0.16 0.29 0.18 -0.03 0.19 11 1 -0.27 0.13 0.30 0.09 0.08 -0.25 0.37 -0.11 -0.32 12 9 -0.01 -0.05 0.01 -0.02 0.16 -0.03 -0.01 -0.15 0.01 13 6 -0.12 0.04 0.09 -0.05 0.02 -0.04 -0.01 0.01 -0.02 14 6 -0.03 -0.03 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 15 1 0.04 -0.20 -0.09 0.05 0.15 0.04 -0.01 0.10 0.04 16 1 0.01 -0.25 -0.09 0.01 -0.13 0.08 -0.01 0.03 0.07 17 1 0.08 0.25 -0.11 0.02 -0.12 0.07 -0.04 -0.15 0.06 18 1 -0.36 0.22 -0.16 0.01 -0.12 0.08 -0.10 -0.17 0.05 19 1 0.06 -0.24 -0.14 -0.10 0.16 0.06 -0.06 0.08 0.04 20 1 -0.05 0.12 -0.22 -0.29 0.27 -0.46 0.28 0.08 -0.36 21 1 -0.09 0.09 0.08 0.00 0.08 0.20 0.02 0.10 0.19 19 20 21 A A A Frequencies -- 851.3128 865.2452 930.6147 Red. masses -- 3.1460 2.2823 1.1969 Frc consts -- 1.3434 1.0067 0.6107 IR Inten -- 30.2855 29.2363 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.13 0.01 -0.12 -0.00 -0.03 0.00 2 14 -0.01 0.09 0.02 -0.02 -0.08 0.04 -0.00 0.01 0.01 3 6 -0.14 0.05 -0.16 -0.04 0.10 -0.10 0.03 0.01 -0.01 4 6 0.07 -0.17 -0.06 -0.05 -0.03 0.13 -0.07 -0.04 0.01 5 6 0.19 0.02 0.17 -0.05 -0.05 0.10 0.00 0.08 -0.01 6 1 0.31 0.29 0.31 0.18 0.28 0.19 -0.27 -0.16 0.02 7 1 -0.03 0.12 0.03 -0.24 -0.03 -0.31 0.31 -0.10 0.06 8 1 0.09 -0.17 -0.04 0.15 -0.21 -0.29 0.28 -0.19 -0.02 9 1 -0.01 -0.14 -0.19 0.11 0.42 0.24 -0.04 0.32 -0.04 10 1 0.02 0.07 -0.01 0.04 -0.05 -0.22 0.38 -0.26 -0.07 11 1 -0.20 0.26 -0.30 -0.06 -0.03 0.02 -0.18 0.15 0.02 12 9 -0.00 -0.10 0.00 0.01 0.07 -0.01 -0.00 -0.00 -0.01 13 6 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.00 0.00 0.01 15 1 -0.02 0.05 0.03 0.04 0.15 0.03 -0.01 -0.08 -0.02 16 1 -0.01 0.06 0.04 0.01 -0.03 0.07 -0.00 0.01 -0.05 17 1 -0.03 -0.10 0.03 0.01 -0.08 0.05 0.01 0.08 -0.03 18 1 -0.06 -0.11 0.02 0.01 -0.07 0.04 0.05 0.06 -0.01 19 1 -0.02 0.03 0.02 0.10 0.15 0.01 -0.06 -0.07 0.00 20 1 -0.34 0.17 -0.13 0.04 -0.05 -0.04 -0.24 0.07 -0.06 21 1 -0.12 0.08 0.12 -0.00 -0.00 -0.24 0.39 -0.15 0.11 22 23 24 A A A Frequencies -- 953.2876 979.5952 981.6349 Red. masses -- 1.6825 1.5828 1.2548 Frc consts -- 0.9008 0.8949 0.7124 IR Inten -- 2.1576 1.7899 10.6797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.02 2 14 -0.00 -0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.04 3 6 0.08 -0.04 0.03 0.01 0.00 0.01 0.01 0.01 0.02 4 6 -0.13 0.07 -0.02 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 5 6 0.13 -0.06 -0.01 -0.02 0.01 0.00 -0.03 0.03 -0.01 6 1 0.37 -0.01 -0.20 -0.04 -0.01 0.00 -0.11 -0.05 -0.00 7 1 -0.03 -0.01 -0.20 0.02 -0.01 0.00 0.06 -0.01 0.07 8 1 0.02 -0.03 -0.19 -0.02 -0.00 -0.02 0.02 -0.01 0.04 9 1 -0.20 0.28 -0.20 0.01 -0.01 0.01 -0.00 -0.04 -0.03 10 1 0.22 -0.19 -0.05 -0.04 0.02 0.01 0.03 -0.03 -0.01 11 1 0.28 -0.23 0.04 -0.05 0.02 0.04 -0.10 0.07 0.06 12 9 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.01 -0.06 -0.12 0.04 0.02 0.03 0.08 14 6 0.00 0.00 -0.02 0.08 0.15 -0.04 -0.02 -0.04 -0.07 15 1 0.02 0.11 0.02 -0.14 0.12 0.06 0.09 0.40 0.08 16 1 0.00 0.00 0.06 -0.00 0.56 0.02 0.01 -0.13 0.23 17 1 -0.01 -0.09 0.04 -0.17 -0.12 0.02 0.00 -0.36 0.16 18 1 -0.09 -0.08 0.01 -0.44 -0.46 0.04 -0.34 -0.17 0.00 19 1 0.10 0.08 -0.01 -0.19 -0.30 0.03 0.50 0.35 -0.06 20 1 -0.38 0.11 0.00 -0.03 0.01 0.00 0.04 -0.02 0.03 21 1 -0.28 0.08 -0.06 0.04 -0.02 -0.01 0.11 -0.04 0.05 25 26 27 A A A Frequencies -- 1021.1799 1024.0393 1052.9626 Red. masses -- 1.9366 2.8174 1.1031 Frc consts -- 1.1898 1.7407 0.7206 IR Inten -- 6.8741 13.7548 22.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.14 0.03 0.07 -0.01 -0.01 0.01 2 14 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.03 -0.01 3 6 0.02 -0.01 0.01 -0.10 0.09 -0.07 0.01 -0.02 0.01 4 6 -0.02 -0.00 -0.01 0.11 -0.00 0.21 -0.01 -0.01 -0.00 5 6 -0.01 0.00 0.02 0.07 -0.09 -0.21 -0.01 0.00 0.01 6 1 -0.03 0.05 0.08 0.06 -0.25 -0.35 -0.08 0.08 0.15 7 1 0.05 -0.07 -0.13 0.23 -0.22 -0.30 0.15 -0.17 -0.30 8 1 -0.11 -0.00 -0.18 0.24 -0.04 0.26 -0.21 0.00 -0.32 9 1 0.04 0.01 0.06 0.25 0.08 0.39 0.10 -0.01 0.15 10 1 -0.16 0.10 -0.00 -0.10 0.11 -0.05 -0.36 0.23 0.04 11 1 0.07 -0.09 0.04 -0.09 0.08 -0.07 0.24 -0.21 0.00 12 9 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 13 6 0.00 0.22 -0.02 -0.00 0.02 0.01 0.01 -0.05 0.00 14 6 0.09 -0.16 0.01 0.01 -0.01 -0.00 -0.03 0.03 -0.00 15 1 -0.27 -0.36 0.09 -0.02 -0.01 0.01 0.08 0.10 -0.02 16 1 -0.04 0.45 -0.02 -0.00 0.04 0.01 0.01 -0.15 0.01 17 1 -0.27 -0.40 -0.01 -0.03 -0.06 0.01 0.08 0.10 0.01 18 1 -0.22 -0.02 0.01 -0.07 -0.03 0.00 0.04 -0.00 -0.01 19 1 -0.19 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 20 1 -0.15 0.03 0.01 -0.17 0.04 0.07 -0.30 0.07 -0.02 21 1 0.17 -0.08 -0.01 -0.06 -0.01 0.06 0.41 -0.17 0.07 28 29 30 A A A Frequencies -- 1105.2506 1182.1971 1225.6183 Red. masses -- 1.2204 1.6435 1.4936 Frc consts -- 0.8784 1.3533 1.3219 IR Inten -- 45.2827 3.6910 0.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.00 -0.13 0.01 -0.05 -0.01 0.06 -0.02 2 14 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 6 -0.05 0.06 -0.00 0.09 -0.10 -0.04 -0.06 -0.03 0.01 4 6 0.02 -0.01 0.04 -0.07 0.06 0.02 0.07 0.11 -0.03 5 6 0.03 -0.01 -0.03 0.09 -0.01 0.02 -0.04 -0.12 0.03 6 1 -0.20 0.19 0.37 0.08 0.09 0.13 0.15 0.13 0.08 7 1 0.05 -0.02 -0.02 0.05 -0.02 -0.11 -0.20 -0.07 -0.20 8 1 0.02 -0.02 -0.01 -0.03 0.01 -0.12 -0.11 0.22 0.15 9 1 -0.24 0.05 -0.37 0.03 0.14 0.15 0.01 -0.20 -0.03 10 1 0.12 -0.12 -0.10 -0.18 0.19 0.13 0.44 -0.30 0.06 11 1 0.40 -0.28 -0.05 -0.49 0.33 0.04 -0.16 0.20 -0.11 12 9 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.00 16 1 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 17 1 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 18 1 -0.03 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.00 19 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 20 1 0.45 -0.16 0.09 0.54 -0.20 0.06 -0.21 -0.00 0.09 21 1 0.17 -0.04 0.12 0.18 -0.01 0.16 0.49 -0.18 -0.01 31 32 33 A A A Frequencies -- 1263.1345 1275.7800 1283.6622 Red. masses -- 1.2439 1.5097 1.3229 Frc consts -- 1.1694 1.4477 1.2843 IR Inten -- 1.4964 3.6632 7.0999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.06 0.02 -0.05 2 14 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 3 6 0.01 -0.00 -0.00 0.03 0.00 -0.02 -0.07 0.04 0.05 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.06 5 6 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.03 0.05 0.05 6 1 0.02 -0.01 -0.03 0.02 -0.00 -0.02 0.21 -0.19 -0.35 7 1 -0.01 -0.00 -0.00 -0.08 0.04 0.05 0.01 0.10 0.16 8 1 0.00 0.00 0.01 0.09 -0.02 0.11 -0.16 -0.03 -0.26 9 1 -0.02 -0.00 -0.04 -0.10 0.02 -0.14 0.33 -0.06 0.47 10 1 -0.01 0.01 0.00 -0.08 0.07 -0.01 0.22 -0.22 -0.06 11 1 -0.02 0.01 0.01 -0.04 0.00 0.03 0.23 -0.12 -0.05 12 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 -0.08 0.16 0.09 -0.01 0.02 0.02 -0.00 14 6 0.00 0.01 0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 15 1 0.02 -0.34 -0.05 0.18 0.10 -0.08 0.03 0.01 -0.01 16 1 -0.00 -0.01 -0.21 -0.02 -0.30 0.02 -0.00 -0.04 -0.00 17 1 -0.02 0.33 -0.11 0.18 0.11 0.06 0.02 0.02 0.00 18 1 -0.25 -0.52 0.10 -0.42 -0.39 -0.02 -0.08 -0.08 0.00 19 1 0.26 0.53 -0.00 -0.43 -0.39 0.11 -0.07 -0.06 0.01 20 1 0.00 -0.01 0.01 -0.06 0.00 0.02 0.26 -0.11 0.04 21 1 0.05 -0.02 0.01 0.07 -0.03 -0.02 0.15 -0.01 0.08 34 35 36 A A A Frequencies -- 1288.1504 1345.3854 1351.0360 Red. masses -- 1.1989 1.3709 1.2658 Frc consts -- 1.1721 1.4620 1.3613 IR Inten -- 2.6643 1.5447 0.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.04 0.01 0.02 0.02 -0.01 -0.02 -0.02 2 14 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.04 0.02 -0.02 0.00 0.02 0.02 0.01 0.03 0.02 4 6 -0.02 -0.05 0.01 -0.09 0.00 -0.08 -0.04 0.01 -0.10 5 6 -0.03 -0.03 0.04 0.07 -0.08 -0.08 -0.03 0.02 0.09 6 1 0.23 -0.17 -0.35 -0.15 0.26 0.44 0.06 -0.03 -0.03 7 1 -0.26 0.17 0.27 -0.22 0.21 0.36 0.20 -0.28 -0.54 8 1 0.23 -0.11 0.23 0.23 -0.04 0.30 0.34 0.02 0.60 9 1 -0.15 0.04 -0.21 0.26 0.05 0.45 0.09 -0.03 0.09 10 1 -0.28 0.21 -0.04 -0.04 0.03 -0.00 -0.09 0.03 -0.07 11 1 0.09 -0.11 0.06 0.08 -0.08 0.04 0.14 -0.07 0.00 12 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.06 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 17 1 -0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 18 1 0.11 0.11 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 19 1 0.05 0.03 -0.02 0.03 0.03 -0.01 -0.01 -0.00 0.00 20 1 -0.05 -0.04 0.07 -0.13 0.03 0.03 0.12 -0.07 0.01 21 1 0.46 -0.14 0.02 0.06 -0.03 -0.01 -0.08 0.06 0.07 37 38 39 A A A Frequencies -- 1417.8915 1450.2872 1453.8393 Red. masses -- 1.1932 1.0837 1.0822 Frc consts -- 1.4133 1.3429 1.3477 IR Inten -- 1.0758 7.7596 8.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.00 -0.07 -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 0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.07 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 -0.00 0.01 -0.08 -0.04 0.01 0.06 0.05 -0.02 7 1 0.00 0.00 -0.00 -0.05 0.03 -0.02 0.08 -0.05 0.02 8 1 -0.01 0.00 -0.01 -0.08 0.04 0.01 0.08 -0.03 -0.03 9 1 -0.01 0.00 -0.00 0.00 0.07 -0.02 0.01 -0.10 0.02 10 1 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.34 0.22 0.55 11 1 0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.17 -0.46 0.48 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 0.00 0.01 -0.01 0.00 14 6 -0.02 -0.13 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 15 1 0.21 0.51 0.16 0.02 -0.03 -0.02 0.04 0.04 0.00 16 1 -0.14 0.54 -0.04 0.00 -0.00 -0.03 -0.01 0.03 -0.04 17 1 0.20 0.48 -0.25 -0.01 -0.04 0.03 -0.01 0.02 -0.02 18 1 -0.02 0.02 -0.02 -0.06 0.07 -0.08 -0.04 0.05 -0.06 19 1 -0.02 0.02 0.02 -0.06 0.08 0.07 -0.04 0.05 0.05 20 1 -0.01 -0.02 0.02 -0.31 -0.41 0.45 0.02 0.01 -0.02 21 1 -0.02 0.02 0.02 -0.05 0.39 0.55 -0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1456.9451 1496.9220 1503.0621 Red. masses -- 1.0788 1.0801 1.0600 Frc consts -- 1.3492 1.4259 1.4109 IR Inten -- 6.9130 4.3294 7.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.01 0.01 0.01 5 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 6 1 -0.01 -0.00 0.00 0.30 0.30 -0.03 0.25 0.26 -0.02 7 1 -0.00 0.00 -0.01 0.31 -0.16 0.25 0.28 -0.14 0.21 8 1 -0.01 0.01 0.00 -0.41 0.21 0.28 0.10 -0.05 -0.06 9 1 0.00 0.01 -0.00 0.09 0.52 -0.05 -0.03 -0.11 0.01 10 1 0.04 0.03 0.07 0.00 0.01 0.01 -0.03 -0.02 -0.05 11 1 -0.03 -0.05 0.06 -0.01 -0.01 0.01 0.02 0.03 -0.04 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.04 0.07 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 0.01 -0.00 15 1 0.00 0.05 0.02 -0.10 0.07 0.08 0.37 -0.24 -0.30 16 1 -0.01 -0.03 -0.01 0.02 -0.09 0.01 -0.09 0.32 -0.02 17 1 -0.01 0.04 -0.03 -0.10 0.05 -0.09 0.39 -0.18 0.32 18 1 0.35 -0.38 0.45 -0.01 0.00 -0.01 0.04 0.01 0.03 19 1 0.33 -0.45 -0.41 -0.01 -0.00 0.01 0.04 0.01 -0.03 20 1 -0.06 -0.07 0.08 0.01 0.00 -0.01 -0.01 -0.03 0.02 21 1 -0.01 0.07 0.10 0.01 -0.01 -0.01 -0.00 0.02 0.03 43 44 45 A A A Frequencies -- 1506.5593 1510.4765 3007.6575 Red. masses -- 1.0803 1.0381 1.0698 Frc consts -- 1.4447 1.3954 5.7020 IR Inten -- 0.9451 9.1253 17.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 4 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 -0.06 0.00 5 6 0.05 0.01 0.02 0.00 -0.00 0.00 0.02 0.03 -0.01 6 1 -0.26 -0.29 0.02 -0.02 -0.02 0.00 -0.02 0.03 -0.03 7 1 -0.31 0.15 -0.22 -0.03 0.02 -0.01 -0.24 -0.38 0.10 8 1 -0.33 0.17 0.20 -0.03 0.02 0.01 0.32 0.74 -0.19 9 1 0.08 0.40 -0.03 0.01 0.03 -0.00 -0.22 0.02 0.15 10 1 0.05 0.03 0.08 0.02 0.01 0.04 -0.04 -0.07 0.05 11 1 -0.03 -0.06 0.06 -0.02 -0.03 0.03 -0.03 -0.03 -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 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 14 6 -0.03 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 15 1 0.27 -0.12 -0.20 -0.41 -0.25 0.07 0.01 -0.01 0.03 16 1 -0.06 0.21 -0.08 0.01 0.07 0.69 -0.02 -0.00 0.00 17 1 0.21 -0.13 0.20 0.45 0.25 0.04 0.01 -0.01 -0.02 18 1 0.02 0.02 0.01 -0.01 -0.05 0.00 -0.00 0.00 0.01 19 1 0.02 0.01 -0.01 0.01 0.05 -0.01 -0.00 0.00 -0.01 20 1 0.04 0.07 -0.07 -0.01 -0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.06 -0.09 0.01 0.01 0.02 0.04 0.08 -0.05 46 47 48 A A A Frequencies -- 3012.2752 3014.2266 3019.4096 Red. masses -- 1.0593 1.0622 1.0621 Frc consts -- 5.6632 5.6858 5.7051 IR Inten -- 11.4934 28.8565 15.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.05 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.02 0.00 -0.01 6 1 0.01 -0.01 0.01 0.23 -0.25 0.25 0.18 -0.18 0.19 7 1 0.01 0.02 -0.01 0.36 0.59 -0.15 0.08 0.14 -0.04 8 1 0.01 0.02 -0.01 0.14 0.31 -0.08 -0.01 -0.02 0.01 9 1 -0.02 0.00 0.01 -0.27 0.04 0.18 -0.04 0.01 0.03 10 1 0.00 0.01 -0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 11 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -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 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 15 1 -0.03 0.03 -0.07 -0.00 0.00 -0.01 0.08 -0.07 0.16 16 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.16 -0.03 0.00 17 1 -0.03 0.04 0.06 -0.00 0.00 0.00 0.06 -0.08 -0.13 18 1 0.28 -0.32 -0.55 -0.01 0.02 0.03 0.01 -0.01 -0.02 19 1 0.31 -0.24 0.58 -0.01 0.01 -0.03 0.01 -0.01 0.02 20 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.04 -0.24 -0.19 21 1 -0.01 -0.02 0.01 -0.11 -0.23 0.14 0.31 0.65 -0.39 49 50 51 A A A Frequencies -- 3022.2589 3027.6161 3043.0804 Red. masses -- 1.0376 1.0657 1.1004 Frc consts -- 5.5838 5.7555 6.0036 IR Inten -- 40.4146 14.0195 3.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -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 -0.03 0.06 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.06 -0.06 0.06 -0.02 0.02 -0.02 0.00 -0.00 0.00 7 1 0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 9 1 -0.02 0.00 0.02 -0.22 0.04 0.15 0.00 -0.00 -0.00 10 1 0.01 0.01 -0.01 0.40 0.64 -0.45 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.01 -0.20 -0.23 -0.23 -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 -0.00 -0.01 -0.09 14 6 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 15 1 -0.22 0.19 -0.45 0.01 -0.01 0.01 -0.09 0.08 -0.18 16 1 0.54 0.09 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 17 1 -0.22 0.27 0.44 0.00 -0.00 -0.01 0.08 -0.10 -0.16 18 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.29 0.32 0.52 19 1 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.32 -0.24 0.54 20 1 -0.01 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.10 0.21 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3053.1710 3058.3538 3076.4673 Red. masses -- 1.0921 1.1011 1.1015 Frc consts -- 5.9979 6.0680 6.1427 IR Inten -- 47.1974 47.8871 36.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -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 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 4 6 -0.05 -0.00 0.03 -0.05 -0.02 0.03 -0.00 -0.00 0.00 5 6 -0.02 0.04 -0.04 0.01 -0.05 0.03 -0.00 -0.00 0.00 6 1 0.37 -0.37 0.39 -0.30 0.30 -0.31 -0.00 0.00 -0.00 7 1 -0.11 -0.16 0.04 0.22 0.35 -0.08 0.01 0.01 -0.00 8 1 0.04 0.13 -0.03 0.13 0.33 -0.07 0.00 0.01 -0.00 9 1 0.55 -0.10 -0.36 0.45 -0.08 -0.30 0.00 -0.00 -0.00 10 1 0.08 0.12 -0.09 0.04 0.07 -0.05 0.02 0.03 -0.03 11 1 -0.07 -0.08 -0.09 -0.11 -0.13 -0.14 0.05 0.06 0.07 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 -0.09 0.02 0.01 15 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.11 -0.11 0.27 16 1 0.00 0.00 0.00 0.02 0.00 -0.00 0.79 0.16 -0.02 17 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.16 -0.23 -0.38 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.08 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.04 20 1 0.01 0.07 0.06 -0.02 -0.13 -0.12 0.01 0.05 0.04 21 1 -0.05 -0.11 0.07 0.04 0.08 -0.05 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3080.4844 3082.3898 3083.4196 Red. masses -- 1.1001 1.0986 1.0960 Frc consts -- 6.1509 6.1500 6.1395 IR Inten -- 23.0591 31.8105 18.7467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.04 2 14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.03 0.01 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 4 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.04 7 1 0.00 0.01 -0.00 0.02 0.03 -0.01 0.08 0.13 -0.03 8 1 -0.03 -0.07 0.02 0.05 0.13 -0.03 0.02 0.05 -0.01 9 1 -0.03 0.01 0.02 0.06 -0.01 -0.04 0.03 -0.01 -0.02 10 1 -0.08 -0.13 0.11 0.16 0.25 -0.20 0.03 0.04 -0.03 11 1 -0.21 -0.23 -0.27 0.38 0.44 0.51 0.05 0.05 0.06 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 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 14 6 -0.01 -0.00 -0.07 0.00 -0.00 -0.04 0.01 -0.00 0.02 15 1 0.26 -0.23 0.52 0.14 -0.12 0.26 -0.08 0.07 -0.15 16 1 0.10 0.02 -0.02 -0.03 -0.01 -0.01 -0.08 -0.01 0.01 17 1 -0.20 0.25 0.38 -0.14 0.17 0.27 0.04 -0.05 -0.07 18 1 -0.07 0.08 0.13 -0.05 0.05 0.08 0.01 -0.01 -0.02 19 1 0.09 -0.07 0.15 0.05 -0.04 0.08 -0.02 0.02 -0.04 20 1 0.03 0.18 0.17 -0.00 -0.01 -0.01 0.11 0.64 0.60 21 1 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.12 0.25 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07706 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 859.076654 1341.997519 1612.949657 X 0.999321 0.036773 -0.002071 Y -0.036716 0.999059 0.023078 Z 0.002917 -0.022986 0.999732 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10082 0.06454 0.05370 Rotational constants (GHZ): 2.10079 1.34482 1.11891 Zero-point vibrational energy 472847.9 (Joules/Mol) 113.01336 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.82 99.93 206.64 213.17 299.45 (Kelvin) 362.14 380.01 407.96 474.97 577.96 717.29 854.86 932.08 1018.16 1021.71 1067.54 1134.74 1219.01 1224.85 1244.89 1338.95 1371.57 1409.42 1412.35 1469.25 1473.36 1514.98 1590.21 1700.92 1763.39 1817.37 1835.56 1846.90 1853.36 1935.71 1943.84 2040.03 2086.64 2091.75 2096.22 2153.74 2162.57 2167.60 2173.24 4327.35 4333.99 4336.80 4344.26 4348.36 4356.06 4378.31 4392.83 4400.29 4426.35 4432.13 4434.87 4436.35 Zero-point correction= 0.180098 (Hartree/Particle) Thermal correction to Energy= 0.190023 Thermal correction to Enthalpy= 0.190967 Thermal correction to Gibbs Free Energy= 0.144913 Sum of electronic and zero-point Energies= -625.854365 Sum of electronic and thermal Energies= -625.844440 Sum of electronic and thermal Enthalpies= -625.843496 Sum of electronic and thermal Free Energies= -625.889550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.241 36.750 96.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.010 Vibrational 117.464 30.789 27.371 Vibration 1 0.597 1.973 4.446 Vibration 2 0.598 1.969 4.169 Vibration 3 0.616 1.910 2.755 Vibration 4 0.618 1.905 2.696 Vibration 5 0.641 1.828 2.060 Vibration 6 0.664 1.760 1.719 Vibration 7 0.671 1.739 1.634 Vibration 8 0.682 1.704 1.512 Vibration 9 0.713 1.615 1.259 Vibration 10 0.767 1.466 0.956 Vibration 11 0.854 1.253 0.662 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.221071D-66 -66.655468 -153.479886 Total V=0 0.152723D+17 16.183905 37.264817 Vib (Bot) 0.759083D-80 -80.119711 -184.482451 Vib (Bot) 1 0.342216D+01 0.534300 1.230272 Vib (Bot) 2 0.296968D+01 0.472710 1.088454 Vib (Bot) 3 0.141439D+01 0.150569 0.346698 Vib (Bot) 4 0.136930D+01 0.136498 0.314299 Vib (Bot) 5 0.955024D+00 -0.019986 -0.046018 Vib (Bot) 6 0.774795D+00 -0.110813 -0.255156 Vib (Bot) 7 0.733888D+00 -0.134370 -0.309399 Vib (Bot) 8 0.676793D+00 -0.169544 -0.390390 Vib (Bot) 9 0.565947D+00 -0.247224 -0.569254 Vib (Bot) 10 0.443149D+00 -0.353450 -0.813848 Vib (Bot) 11 0.330096D+00 -0.481360 -1.108373 Vib (Bot) 12 0.252820D+00 -0.597189 -1.375078 Vib (V=0) 0.524399D+03 2.719662 6.262253 Vib (V=0) 1 0.395850D+01 0.597530 1.375864 Vib (V=0) 2 0.351148D+01 0.545490 1.256037 Vib (V=0) 3 0.200017D+01 0.301066 0.693230 Vib (V=0) 4 0.195773D+01 0.291753 0.671786 Vib (V=0) 5 0.157799D+01 0.198105 0.456155 Vib (V=0) 6 0.142212D+01 0.152937 0.352150 Vib (V=0) 7 0.138803D+01 0.142398 0.327883 Vib (V=0) 8 0.134146D+01 0.127576 0.293756 Vib (V=0) 9 0.125518D+01 0.098706 0.227279 Vib (V=0) 10 0.116812D+01 0.067487 0.155394 Vib (V=0) 11 0.109914D+01 0.041051 0.094524 Vib (V=0) 12 0.106028D+01 0.025422 0.058537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596616D+08 7.775695 17.904199 Rotational 0.488144D+06 5.688548 13.098365 ================================================== 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 = -0.539845 Inertia moments : X= 240.56596 , Y= 375.79758 , Z= 451.67191 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 0.118584D-02 0.000000D+00 3 0.230440D-02 0.160445D-02 0.000000D+00 4 -0.108450D-02 0.364436D-02 0.740196D-02 0.000000D+00 5 -0.834448D-02 -0.617041D-02 0.165547D-02 -0.132275D-02 0.000000D+00 6 0.547484D-02 -0.844630D-02 0.687178D-02 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 -0.194542D-02 -0.197867D-01 0.111619D-01 -0.285462D-02 0.695381D-02 9 -0.219580D-02 -0.132101D-01 -0.249640D-01 0.288396D-02 0.280119D-02 10 -0.243558D-01 0.496686D-02 0.000000D+00 -0.358601D-02 0.996738D-02 11 0.870659D-02 0.000000D+00 0.118779D-02 0.000000D+00 0.104593D-01 12 0.000000D+00 0.000000D+00 0.209614D-02 0.000000D+00 0.000000D+00 13 -0.342442D-02 0.578451D-02 -0.241013D-02 0.000000D+00 0.497151D-02 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-0.745733D-01 -0.825331D-02 38 0.366839D-02 -0.997684D-01 0.734439D-02 0.689726D-01 0.000000D+00 39 0.584347D-02 -0.668217D-01 -0.340960D-02 0.351075D-01 -0.260425D-01 40 0.296106D-01 0.151247D+00 -0.146352D-02 0.642515D-01 0.439548D-01 41 0.119999D+00 -0.137322D+00 -0.498958D-02 -0.100469D+00 0.822206D-01 42 0.131582D+00 -0.129984D-01 -0.138934D+00 0.123784D+00 0.170540D+00 43 0.723143D-01 0.929057D-01 -0.193651D+00 -0.251385D+00 0.731425D-01 44 0.281436D-01 -0.822375D-01 -0.387313D-01 0.777414D-01 0.895438D-01 45 0.349747D-01 0.965412D-01 -0.954576D-01 0.233536D+00 0.146200D+00 46 -0.827608D-01 0.294813D-01 0.161498D+00 0.150914D+00 -0.167322D+00 47 -0.144446D-01 0.185822D+00 0.453146D-01 0.166144D-01 -0.764214D-01 48 -0.812068D-01 0.000000D+00 -0.198546D+00 -0.216959D-01 0.212394D+00 49 -0.446977D-01 -0.883086D-01 0.279403D+00 0.115773D+00 -0.401988D+00 50 0.439496D-01 -0.709003D-01 0.835754D-02 0.224338D+00 0.789383D-01 51 0.621569D-01 -0.710348D-01 0.301688D-01 -0.904137D-01 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-0.151839D-01 0.902536D-01 46 0.183187D-01 -0.209186D-01 -0.122751D+00 0.615973D-01 -0.447430D-01 47 -0.341788D-02 -0.611257D-01 -0.450399D-02 0.368954D-01 0.609656D-01 48 0.399577D-01 -0.111731D-01 0.101230D+00 0.137393D+00 -0.269390D+00 49 0.730318D-02 0.369852D-01 -0.141040D-01 0.394025D-01 0.105540D+00 50 0.345010D+00 -0.648140D-01 0.164545D+00 -0.583357D-01 0.234172D-01 51 0.500348D+00 0.520199D-01 0.464090D-01 0.468680D-01 0.147984D+00 52 -0.259482D+00 0.403884D-01 -0.168889D+00 0.113838D-01 0.396936D+00 53 -0.730012D-01 0.604481D-01 -0.626596D-01 0.195961D-01 0.209012D-01 54 0.110548D-01 -0.203869D-01 -0.207752D+00 -0.255425D+00 -0.824431D-02 55 0.274286D-01 -0.407303D-01 -0.344686D-01 -0.279183D+00 0.127959D+00 56 -0.646755D-01 0.219916D-01 -0.646833D-01 0.180398D+00 0.340696D-01 57 -0.246569D-01 -0.432377D-01 -0.130809D+00 -0.449589D+00 -0.214091D+00 41 42 43 44 45 41 0.000000D+00 42 0.106754D+00 0.000000D+00 43 0.162633D+00 0.192190D-01 0.000000D+00 44 0.426619D-01 0.296122D-02 -0.109777D+00 0.000000D+00 45 0.375044D-01 0.416880D-01 -0.333744D-01 0.937348D-01 0.000000D+00 46 -0.138514D+00 0.247982D-01 -0.600756D-02 -0.619371D-02 -0.225813D-01 47 0.292860D-01 -0.350227D-01 0.778447D-01 0.169666D+00 0.538003D-01 48 -0.521119D-01 0.165799D+00 0.138542D+00 0.258050D-01 0.612612D-01 49 0.170373D+00 0.296959D+00 0.263342D+00 0.375250D-01 0.723825D-01 50 0.729025D-01 0.554217D-01 -0.891603D-01 -0.518450D-01 0.102918D+00 51 0.305118D+00 -0.117745D+00 -0.521188D-01 0.378540D-01 -0.463366D-01 52 0.314035D+00 0.999060D-01 -0.137325D+00 0.848912D-01 -0.101100D+00 53 0.793124D-01 -0.760621D-01 0.114770D+00 -0.883381D-01 0.112986D-02 54 0.115701D+00 -0.159851D+00 -0.196315D+00 0.913636D-01 -0.182746D+00 55 0.868881D-01 -0.218616D+00 -0.186083D+00 0.314079D-01 0.146068D+00 56 -0.859453D-01 0.598393D-01 -0.177222D+00 0.227418D-01 -0.911139D-01 57 0.142842D+00 0.147166D+00 0.466009D-01 0.172775D+00 0.665144D-01 46 47 48 49 50 46 0.000000D+00 47 0.522624D-02 0.000000D+00 48 -0.529512D-01 0.707620D-01 0.000000D+00 49 -0.468336D-01 -0.647534D-01 -0.963422D-01 0.000000D+00 50 -0.136996D-02 -0.436402D-01 -0.117402D-01 0.185281D-01 0.000000D+00 51 0.821416D-01 -0.105347D+00 -0.705267D-01 0.181708D+00 -0.114170D+00 52 0.836244D-01 0.158629D+00 -0.103162D+00 0.291559D+00 -0.802292D-02 53 0.100236D-01 0.224395D+00 -0.305292D-01 0.329993D-01 -0.415820D-01 54 -0.157750D+00 -0.145638D+00 0.109305D+00 -0.539162D-01 0.154335D+00 55 -0.706290D-01 0.256812D+00 0.104140D+00 -0.839469D-01 -0.161338D+00 56 0.794341D-01 -0.185486D+00 0.879350D-02 -0.903768D-01 0.125392D+00 57 -0.200006D+00 -0.606495D-01 -0.752594D-01 0.378250D+00 0.441256D-01 51 52 53 54 55 51 0.000000D+00 52 -0.295681D-01 0.000000D+00 53 0.529629D-01 -0.691642D-02 0.000000D+00 54 0.799128D-01 0.235939D+00 0.345530D-01 0.000000D+00 55 0.217514D+00 0.207131D+00 -0.401317D-01 -0.213937D-01 0.000000D+00 56 0.521136D-02 0.132540D+00 0.197668D+00 0.152685D+00 -0.397222D-01 57 -0.111708D+00 -0.315755D+00 -0.731317D-02 0.164204D-01 -0.730299D-01 56 57 56 0.000000D+00 57 0.000000D+00 0.000000D+00 1533 Coriolis couplings larger than .100D-02 along the X axis 1536 Coriolis couplings larger than .100D-02 along the Y axis 1520 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) 1.11526 -0.14129 0.58919 0.06287 -1.23383 0.73649 Q( 2) -0.85032 0.26168 -0.54533 0.49611 1.18822 -0.51695 Q( 3) 1.03226 -0.15992 0.58898 -1.01231 -0.17563 0.27874 Q( 4) 1.09351 0.54489 -0.61459 0.07510 -0.11376 -1.23229 Q( 5) -0.43717 -0.43340 0.61897 0.76566 -0.41716 0.20102 Q( 6) 1.76172 0.56735 2.64371 0.12840 0.26931 1.90924 Q( 7) 0.03483 0.08041 -0.21327 1.30163 -1.23073 0.09801 Q( 8) 1.91594 -0.94159 0.87932 -0.07433 0.43802 1.41146 Q( 9) -2.46498 0.08223 -3.09623 -0.21494 0.06952 -2.40192 Q( 10) -0.83491 0.69634 0.46072 -0.53778 -0.03706 -0.38753 Q( 11) 1.55461 -0.33889 0.53396 -0.40758 0.62496 1.34197 Q( 12) -2.64491 -0.65320 -2.60391 0.07978 0.15684 -1.00828 Q( 13) -2.59604 1.06475 -1.18373 -0.61224 -0.74697 -3.20954 Q( 14) 0.02465 0.14707 0.13829 1.55911 1.08395 -0.13724 Q( 15) -0.10346 0.18574 -0.33839 0.19097 0.62822 0.97945 Q( 16) -1.27038 1.01348 0.19376 -0.27649 -0.33571 0.95044 Q( 17) -1.07053 -1.30095 1.35769 0.02783 0.01193 -0.22820 Q( 18) 0.59693 -1.04141 0.93742 0.13940 -0.18726 -1.54575 Q( 19) -0.76723 -0.28809 -0.77874 0.01518 -0.63906 2.00276 Q( 20) 0.00245 0.34169 0.77422 0.61568 0.21933 -1.30835 Q( 21) -0.56379 0.33933 1.37893 0.00002 -0.11445 -0.69391 Q( 22) 0.38732 0.37152 1.03250 0.71448 1.47946 -0.86718 Q( 23) 0.43007 0.26027 -0.41466 -0.70971 0.40188 -0.02792 Q( 24) 2.60811 2.09640 -2.83175 -0.40217 -0.22155 0.44823 Q( 25) -1.20158 -0.24674 0.13601 -0.68131 -1.20378 2.99383 Q( 26) 0.17254 0.21806 0.19349 -0.08025 -0.16053 0.22993 Q( 27) 0.15333 0.29499 0.31883 0.82714 2.72667 -0.55544 Q( 28) -1.73264 1.36087 0.73478 0.07929 0.04549 -1.80956 Q( 29) -1.53572 -1.24986 1.60013 -0.95179 0.33348 0.12289 Q( 30) 2.12947 -0.67765 1.16224 0.40089 0.42018 -1.15655 Q( 31) -0.13677 0.15576 -1.28944 0.09508 -0.16089 -1.47083 Q( 32) -1.26287 2.69563 2.26950 1.33186 3.02540 4.75190 Q( 33) 5.35872 1.32179 -0.88882 -0.17653 0.07008 4.04245 Q( 34) 2.20028 -0.34980 -0.58401 1.49466 -0.03870 0.86427 Q( 35) -6.37942 1.33015 0.86816 0.27364 -0.57062 -4.94331 Q( 36) 1.29343 0.57529 -0.99817 -3.71205 1.81143 -0.30159 Q( 37) 0.60466 -0.98159 -0.43818 0.45164 0.59038 -0.98865 Q( 38) 0.86711 -0.44072 -2.68706 -3.60215 2.54328 0.21760 Q( 39) -6.08348 -2.14045 -12.32874 2.31329 1.21541 -4.89978 Q( 40) -9.15886 -1.18544 -5.22801 -0.95764 1.12781 -7.94652 Q( 41) -4.76548 1.08666 2.57467 -0.66846 -0.59348 -7.17966 Q( 42) 7.41225 2.44718 2.99653 0.65579 -2.63308 -0.89393 Q( 43) 4.40303 2.52155 -2.07021 -0.89422 2.62480 0.06246 Q( 44) -9.62245 1.17714 -7.19726 4.03384 1.25845 -3.86004 Q( 45) -2.83734 0.28702 -5.22713 -6.05428 3.55865 -2.00065 Q( 46) 13.60069 0.66938 18.26101 -0.19075 1.72373 12.79852 Q( 47) -4.97813 -2.15516 4.26460 -7.54476 3.42913 -1.60809 Q( 48) -4.47232 -3.11215 -14.58936 -0.31645 -0.58882 -30.42345 Q( 49) -12.53471 9.75163 -0.63143 0.00436 -1.98330 -12.30487 Q( 50) 2.78199 0.39898 1.66408 3.35039 -5.77685 2.66373 Q( 51) 1.44005 -5.55598 6.29704 -3.28866 -0.31360 2.22342 Q( 52) -1.75642 -13.35983 0.21008 3.76787 1.41248 -2.25679 Q( 53) -0.83723 -2.81897 -3.05871 -0.75102 -4.84991 0.38850 Q( 54) 2.25094 -0.44929 -10.34728 4.07597 4.29470 -11.94427 Q( 55) 0.75447 -3.10156 -13.74991 -3.91507 -4.84308 -9.28013 Q( 56) 4.10363 2.60370 -4.44552 4.24954 5.12373 -3.83459 Q( 57) -9.26862 -4.14231 15.05317 3.25760 0.33962 4.89402 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00001 -0.00000 -0.00000 Q( 2) -0.00001 -0.00000 -0.00000 Q( 3) -0.00001 -0.00000 -0.00000 Q( 4) -0.00000 -0.00000 -0.00000 Q( 5) -0.00001 -0.00000 -0.00000 Q( 6) -0.00001 -0.00000 -0.00000 Q( 7) -0.00001 -0.00000 -0.00000 Q( 8) -0.00001 -0.00000 -0.00000 Q( 9) -0.00001 -0.00000 -0.00000 Q( 10) -0.00001 -0.00000 -0.00000 Q( 11) -0.00001 -0.00000 -0.00000 Q( 12) -0.00001 -0.00000 -0.00000 Q( 13) -0.00001 -0.00000 -0.00000 Q( 14) -0.00007 0.00000 -0.00000 Q( 15) -0.00002 -0.00001 -0.00001 Q( 16) -0.00001 -0.00000 -0.00002 Q( 17) -0.00003 -0.00002 -0.00000 Q( 18) -0.00001 -0.00000 -0.00002 Q( 19) -0.00001 -0.00001 -0.00001 Q( 20) 0.00000 -0.00002 -0.00001 Q( 21) 0.00006 -0.00000 0.00002 Q( 22) 0.00001 0.00001 0.00000 Q( 23) 0.00001 0.00001 0.00000 Q( 24) 0.00001 0.00000 0.00000 Q( 25) -0.00002 0.00001 0.00000 Q( 26) 0.00000 -0.00000 0.00001 Q( 27) 0.00002 0.00000 -0.00000 Q( 28) 0.00002 0.00000 -0.00002 Q( 29) 0.00000 0.00000 0.00002 Q( 30) 0.00001 0.00001 -0.00000 Q( 31) -0.00001 -0.00000 0.00000 Q( 32) -0.00002 -0.00002 -0.00000 Q( 33) -0.00003 -0.00000 -0.00001 Q( 34) 0.00004 0.00001 -0.00000 Q( 35) -0.00001 -0.00000 0.00001 Q( 36) 0.00001 0.00001 -0.00001 Q( 37) -0.00000 -0.00001 0.00001 Q( 38) 0.00001 0.00001 -0.00000 Q( 39) -0.00002 -0.00000 -0.00000 Q( 40) -0.00002 -0.00000 -0.00001 Q( 41) -0.00000 -0.00000 0.00000 Q( 42) 0.00001 -0.00001 0.00001 Q( 43) 0.00000 0.00002 0.00001 Q( 44) 0.00002 0.00000 0.00000 Q( 45) 0.00000 0.00001 0.00000 Q( 46) -0.00000 -0.00000 0.00000 Q( 47) 0.00000 0.00000 -0.00000 Q( 48) -0.00000 0.00001 -0.00001 Q( 49) -0.00004 -0.00001 -0.00001 Q( 50) 0.00002 -0.00001 0.00000 Q( 51) 0.00003 0.00000 0.00001 Q( 52) 0.00002 -0.00000 0.00000 Q( 53) 0.00005 0.00000 0.00000 Q( 54) 0.00001 0.00001 0.00001 Q( 55) 0.00001 -0.00000 0.00001 Q( 56) 0.00011 0.00005 0.00001 Q( 57) 0.00004 -0.00001 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.36020 -0.06974 -0.05906 Q( 2) -0.30543 -0.10181 -0.05573 Q( 3) -0.32439 -0.11920 -0.04124 Q( 4) -0.10400 -0.14612 -0.08828 Q( 5) -0.23562 -0.09410 -0.08826 Q( 6) -0.20087 -0.11888 -0.07748 Q( 7) -0.33723 -0.13480 -0.03524 Q( 8) -0.24394 -0.07471 -0.06941 Q( 9) -0.19219 -0.09852 -0.05456 Q( 10) -0.26695 -0.06348 -0.06957 Q( 11) -0.24243 -0.06298 -0.08227 Q( 12) -0.26223 -0.10627 -0.03958 Q( 13) -0.29505 -0.04221 -0.09293 Q( 14) -2.23920 0.08403 -0.09013 Q( 15) -0.57534 -0.33069 -0.23839 Q( 16) -0.33083 -0.14454 -0.51180 Q( 17) -1.01194 -0.60692 -0.08425 Q( 18) -0.16713 -0.06959 -0.46569 Q( 19) -0.19711 -0.31463 -0.16986 Q( 20) 0.13203 -0.47135 -0.18782 Q( 21) 1.93932 -0.00323 0.64947 Q( 22) 0.36275 0.24948 0.06436 Q( 23) 0.33497 0.39073 0.12052 Q( 24) 0.43888 0.06930 0.01586 Q( 25) -0.62560 0.17742 0.00915 Q( 26) 0.02179 -0.00342 0.40776 Q( 27) 0.58079 0.12180 -0.07321 Q( 28) 0.59146 0.07741 -0.53388 Q( 29) 0.13317 0.13825 0.64346 Q( 30) 0.21233 0.19804 -0.03658 Q( 31) -0.17979 -0.10341 0.04749 Q( 32) -0.72247 -0.64667 -0.12707 Q( 33) -0.87380 -0.07531 -0.27056 Q( 34) 1.11567 0.20793 -0.05249 Q( 35) -0.21822 -0.02222 0.25881 Q( 36) 0.20883 0.28614 -0.34924 Q( 37) -0.05760 -0.33906 0.42633 Q( 38) 0.24788 0.20522 -0.08913 Q( 39) -0.53768 -0.06404 -0.07046 Q( 40) -0.68417 -0.06983 -0.27016 Q( 41) -0.12038 -0.09336 0.08088 Q( 42) 0.16652 -0.21991 0.19312 Q( 43) 0.09812 0.66347 0.15724 Q( 44) 0.51075 0.04572 0.03495 Q( 45) 0.11726 0.27870 0.07831 Q( 46) -0.04761 -0.14229 0.02513 Q( 47) 0.01615 0.07384 -0.04766 Q( 48) -0.12892 0.25386 -0.25187 Q( 49) -1.32231 -0.17721 -0.21561 Q( 50) 0.61417 -0.25197 0.00403 Q( 51) 1.03789 0.08047 0.20140 Q( 52) 0.65516 -0.08966 0.12988 Q( 53) 1.46406 0.05962 0.09851 Q( 54) 0.43271 0.33988 0.23899 Q( 55) 0.44855 -0.14923 0.39127 Q( 56) 3.24242 1.45230 0.34387 Q( 57) 1.12705 -0.30436 1.19614 ================================================== 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 -0.1737567256D-06 -0.5209095586D-02 TauP bbaa 0.4667829758D-07 0.1399380157D-02 TauP bbbb -0.8072817092D-07 -0.2420169679D-02 TauP ccaa -0.6814668184D-08 -0.2042986125D-03 TauP ccbb -0.3771846351D-07 -0.1130771089D-02 TauP cccc -0.1310933058D-07 -0.3930078436D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5398445292 | [2B-A-C]/[A-C] Delta : 0.2300777354 | [B-C]/[A-C] Sigma : 7.6927048264 | [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 : 0.1172968769D-07 0.3516471903D-03 DELTA K : 0.6743484824D-07 0.2021645891D-02 DELTA JK : -0.3572535453D-07 -0.1071019185D-02 delta J : 0.4226177522D-08 0.1266976147D-03 delta K : -0.2065911488D-08 -0.6193446831D-04 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 0.070074872 0.070074868 2100.79168 b 0.044858270 0.044858290 1344.81769 c 0.037322731 0.037322716 1118.90687 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1115466973D-07 0.3344085858D-03 DJK -0.3227524682D-07 -0.9675875576D-03 DK 0.6455975848D-07 0.1935452868D-02 dJ 0.4226177522D-08 0.1266976147D-03 R5 0.5456399121D-08 0.1635787304D-03 R6 -0.2875089761D-09 -0.8619302266D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1186396500D-07 0.3556727229D-03 D JK : -0.3653101842D-07 -0.1095172380D-02 D K : 0.6810623481D-07 0.2041773554D-02 d 1 : -0.4226177522D-08 -0.1266976147D-03 d 2 : 0.6713865718D-10 0.2012766306D-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 0.070074872 0.070074867 2100.79166 b 0.044858270 0.044858294 1344.81782 c 0.037322731 0.037322712 1118.90676 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.2018204273D-07 0.6050424197D-03 DJK -0.6370323425D-07 -0.1909774918D-02 DK 0.8696037292D-07 0.2607006394D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1115466973D-07 0.3344085858D-03 DJK -0.3227524682D-07 -0.9675875576D-03 DK 0.6455975848D-07 0.1935452868D-02 dJ 0.4226177522D-08 0.1266976147D-03 R5 0.5456399121D-08 0.1635787304D-03 R6 -0.2875089761D-09 -0.8619302266D-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 0.019524 0.019524 0.103600 2 0.019530 0.019530 0.103669 3 0.019542 0.019542 0.103798 4 0.019568 0.019568 0.104069 5 0.019684 0.019684 0.105305 6 0.019717 0.019717 0.105663 7 0.019782 0.019782 0.106365 8 0.019884 0.019884 0.107454 9 0.019919 0.019919 0.107836 10 0.019938 0.019938 0.108039 11 0.019972 0.019972 0.108411 12 0.019985 0.019985 0.108552 13 0.020015 0.020015 0.108885 14 0.039855 0.039909 0.431715 15 0.039958 0.040014 0.433963 16 0.040051 0.040108 0.435985 17 0.040216 0.040274 0.439569 18 0.041319 0.041392 0.464022 19 0.041407 0.041482 0.466007 20 0.041509 0.041585 0.468293 21 0.042457 0.042548 0.489936 22 0.044558 0.044690 0.539624 23 0.044745 0.044881 0.544167 24 0.046733 0.046920 0.593598 25 0.046897 0.047089 0.597756 26 0.047187 0.047387 0.605165 27 0.047659 0.047874 0.617342 28 0.049118 0.049384 0.655715 29 0.050922 0.051262 0.704767 30 0.054467 0.054995 0.806313 31 0.057172 0.057886 0.888381 32 0.058787 0.059632 0.939274 33 0.058951 0.059811 0.944541 34 0.061326 0.062410 1.022175 35 0.061454 0.062551 1.026436 36 0.063150 0.064432 1.083870 37 0.064688 0.066155 1.137327 38 0.069575 0.071747 1.315670 39 0.070714 0.073078 1.359086 40 0.071052 0.073475 1.372127 41 0.076329 0.079801 1.583497 42 0.081134 0.085784 1.789135 43 0.084774 0.090467 1.953254 44 0.085069 0.090853 1.966892 45 0.092925 0.101456 2.346958 46 0.101319 0.113535 2.790088 47 0.120752 0.144694 3.963017 48 0.149862 0.200251 6.104050 49 0.182356 0.275423 9.038058 50 0.212312 0.357302 12.251380 51 0.227925 0.404807 14.119507 52 0.239175 0.441096 15.547748 53 0.289247 0.623614 22.739238 54 0.406315 1.184595 44.870584 55 0.419160 1.257618 47.752442 56 0.866749 5.220389 204.184813 57 0.997669 6.900869 270.526623 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.052062 0.084998 Y(1) (Angs) 0.060950 0.118477 Z(1) (Angs) 0.042779 0.048460 X(2) (Angs) 0.029797 0.036662 Y(2) (Angs) 0.037322 0.072456 Z(2) (Angs) 0.035078 0.052815 X(3) (Angs) 0.053935 0.085772 Y(3) (Angs) 0.057558 0.105490 Z(3) (Angs) 0.044131 0.056078 X(4) (Angs) 0.065122 0.141513 Y(4) (Angs) 0.056290 0.115786 Z(4) (Angs) 0.039086 0.056635 X(5) (Angs) 0.047969 0.072748 Y(5) (Angs) 0.066679 0.147602 Z(5) (Angs) 0.039880 0.053035 X(6) (Angs) 0.131782 0.195693 Y(6) (Angs) 0.154577 0.272584 Z(6) (Angs) 0.109090 0.117575 X(7) (Angs) 0.131807 0.173185 Y(7) (Angs) 0.130912 0.248715 Z(7) (Angs) 0.139395 0.180804 X(8) (Angs) 0.168759 0.321094 Y(8) (Angs) 0.094556 0.104344 Z(8) (Angs) 0.136685 0.180403 X(9) (Angs) 0.115898 0.188952 Y(9) (Angs) 0.170481 0.303914 Z(9) (Angs) 0.110826 0.119412 X(10) (Angs) 0.143346 0.216776 Y(10) (Angs) 0.126813 0.175764 Z(10) (Angs) 0.142095 0.183639 X(11) (Angs) 0.135537 0.172494 Y(11) (Angs) 0.147427 0.243780 Z(11) (Angs) 0.132888 0.181256 X(12) (Angs) 0.057978 0.103487 Y(12) (Angs) 0.042880 0.074353 Z(12) (Angs) 0.046787 0.075947 X(13) (Angs) 0.047665 0.065516 Y(13) (Angs) 0.042609 0.060632 Z(13) (Angs) 0.066445 0.132501 X(14) (Angs) 0.081345 0.177817 Y(14) (Angs) 0.045574 0.077253 Z(14) (Angs) 0.076156 0.182131 X(15) (Angs) 0.200431 0.351307 Y(15) (Angs) 0.152328 0.265780 Z(15) (Angs) 0.170251 0.361036 X(16) (Angs) 0.116609 0.212820 Y(16) (Angs) 0.139104 0.203442 Z(16) (Angs) 0.200237 0.301964 X(17) (Angs) 0.203119 0.351670 Y(17) (Angs) 0.135491 0.209423 Z(17) (Angs) 0.179725 0.386072 X(18) (Angs) 0.142525 0.186664 Y(18) (Angs) 0.136075 0.219675 Z(18) (Angs) 0.161669 0.311259 X(19) (Angs) 0.137778 0.173123 Y(19) (Angs) 0.148263 0.246929 Z(19) (Angs) 0.153386 0.289255 X(20) (Angs) 0.143140 0.204371 Y(20) (Angs) 0.143312 0.228816 Z(20) (Angs) 0.126903 0.159633 X(21) (Angs) 0.132733 0.173778 Y(21) (Angs) 0.137735 0.239975 Z(21) (Angs) 0.147336 0.199372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000326 0.000001065 -0.000000776 2 14 -0.000000591 0.000000065 -0.000000565 3 6 -0.000000767 -0.000001208 0.000000247 4 6 0.000000057 -0.000000671 0.000000662 5 6 0.000000423 0.000000606 -0.000000126 6 1 0.000001000 0.000001042 0.000000079 7 1 -0.000000306 0.000000450 -0.000000823 8 1 0.000000864 -0.000000358 0.000001355 9 1 0.000000019 -0.000001010 0.000000988 10 1 -0.000001456 -0.000001490 -0.000000111 11 1 -0.000000685 -0.000001731 0.000000886 12 9 -0.000001643 -0.000000021 -0.000001893 13 6 -0.000000377 -0.000000052 -0.000000452 14 6 0.000000562 0.000000016 0.000000769 15 1 0.000001267 0.000000676 0.000000705 16 1 0.000000710 -0.000000050 0.000000838 17 1 0.000000591 -0.000000751 0.000001349 18 1 -0.000000294 0.000000744 -0.000001026 19 1 -0.000000988 -0.000000692 -0.000000406 20 1 0.000000181 0.000001807 -0.000001468 21 1 0.000001110 0.000001563 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000882 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 486.5860658187 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000030 -0.000054 0.000008 Rot= 1.000000 -0.000005 -0.000001 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) = -626.034463351 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62946430D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17174 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16477 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42217 -0.41155 -0.37843 -0.37625 -0.36813 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33045 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07179 0.07510 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10446 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12925 0.13107 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14939 0.15255 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17597 0.18215 0.19566 0.20334 0.20778 Alpha virt. eigenvalues -- 0.21181 0.21916 0.22979 0.23766 0.24743 Alpha virt. eigenvalues -- 0.25463 0.26354 0.27778 0.28766 0.29165 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31742 0.33206 0.34116 Alpha virt. eigenvalues -- 0.34238 0.34821 0.35664 0.36657 0.38195 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41725 0.42023 0.43337 Alpha virt. eigenvalues -- 0.44568 0.46492 0.46945 0.47243 0.48662 Alpha virt. eigenvalues -- 0.52116 0.53041 0.53800 0.54475 0.55801 Alpha virt. eigenvalues -- 0.56759 0.57614 0.59134 0.60158 0.61163 Alpha virt. eigenvalues -- 0.62016 0.62502 0.63760 0.64071 0.65547 Alpha virt. eigenvalues -- 0.66370 0.67397 0.67784 0.70188 0.71174 Alpha virt. eigenvalues -- 0.71527 0.72965 0.73695 0.74219 0.74970 Alpha virt. eigenvalues -- 0.75101 0.75310 0.77341 0.78791 0.81017 Alpha virt. eigenvalues -- 0.82267 0.84563 0.87345 0.89125 0.90701 Alpha virt. eigenvalues -- 0.91400 0.93596 0.95339 0.96957 1.01134 Alpha virt. eigenvalues -- 1.02379 1.04569 1.05723 1.07082 1.09986 Alpha virt. eigenvalues -- 1.12118 1.14536 1.17283 1.18959 1.20857 Alpha virt. eigenvalues -- 1.23266 1.23722 1.25507 1.27670 1.29231 Alpha virt. eigenvalues -- 1.30116 1.31258 1.31620 1.34054 1.38577 Alpha virt. eigenvalues -- 1.38838 1.39738 1.39986 1.41727 1.45641 Alpha virt. eigenvalues -- 1.47304 1.48592 1.49187 1.50195 1.52308 Alpha virt. eigenvalues -- 1.58023 1.66667 1.67313 1.69520 1.70861 Alpha virt. eigenvalues -- 1.72898 1.76212 1.79938 1.81836 1.83333 Alpha virt. eigenvalues -- 1.84409 1.85636 1.86240 1.88307 1.89852 Alpha virt. eigenvalues -- 1.92618 1.94757 1.96208 1.99011 2.01767 Alpha virt. eigenvalues -- 2.04219 2.07633 2.09458 2.13572 2.14759 Alpha virt. eigenvalues -- 2.16227 2.17678 2.21124 2.22209 2.23669 Alpha virt. eigenvalues -- 2.25210 2.26044 2.26548 2.28129 2.30202 Alpha virt. eigenvalues -- 2.32140 2.33036 2.35847 2.36211 2.37936 Alpha virt. eigenvalues -- 2.40356 2.41729 2.44516 2.44937 2.46965 Alpha virt. eigenvalues -- 2.52254 2.55819 2.56847 2.61363 2.64124 Alpha virt. eigenvalues -- 2.72552 2.74230 2.74766 2.77027 2.78312 Alpha virt. eigenvalues -- 2.80600 2.81582 2.82772 2.83669 2.85142 Alpha virt. eigenvalues -- 2.86574 2.89643 2.91911 2.99953 3.02746 Alpha virt. eigenvalues -- 3.11916 3.19996 3.21993 3.23079 3.25839 Alpha virt. eigenvalues -- 3.27570 3.28634 3.32028 3.34371 3.38610 Alpha virt. eigenvalues -- 3.38827 3.41050 3.44257 3.45033 3.45816 Alpha virt. eigenvalues -- 3.49126 3.51544 3.53055 3.55037 3.55879 Alpha virt. eigenvalues -- 3.56962 3.59744 3.61076 3.62674 3.63837 Alpha virt. eigenvalues -- 3.64865 3.66603 3.68747 3.74357 3.75852 Alpha virt. eigenvalues -- 3.79433 3.81477 3.86303 3.89822 3.92635 Alpha virt. eigenvalues -- 4.18868 4.19497 4.21265 4.22517 4.23415 Alpha virt. eigenvalues -- 4.27889 4.31306 4.39660 4.41816 4.42435 Alpha virt. eigenvalues -- 4.46294 5.98017 6.39845 6.43011 6.48866 Alpha virt. eigenvalues -- 9.10147 9.10411 9.22900 9.28028 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68296 11.73878 23.84949 23.89963 Alpha virt. eigenvalues -- 23.96674 23.99104 24.01635 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565517 0.298100 0.092955 -0.119529 0.139277 -0.027239 2 Si 0.298100 11.496129 0.258730 -0.066920 -0.130784 -0.003153 3 C 0.092955 0.258730 5.710151 0.046402 -0.023330 0.011730 4 C -0.119529 -0.066920 0.046402 5.392250 0.110182 -0.037399 5 C 0.139277 -0.130784 -0.023330 0.110182 5.464787 0.412169 6 H -0.027239 -0.003153 0.011730 -0.037399 0.412169 0.606351 7 H -0.058366 0.025309 -0.015545 -0.032939 0.417608 -0.039856 8 H -0.000757 0.023648 -0.075835 0.468423 -0.076167 -0.008176 9 H 0.013338 0.002175 -0.018001 0.386620 -0.027410 -0.000992 10 H -0.010135 -0.016163 0.392664 -0.040106 0.015337 -0.000183 11 H -0.005420 -0.024306 0.394889 -0.029342 0.016695 -0.000180 12 F 0.034378 0.308779 0.027384 -0.020911 -0.021119 -0.000085 13 C -0.042806 0.287425 -0.027605 0.030076 -0.034119 -0.001342 14 C -0.019985 -0.043384 -0.017520 0.021342 0.033832 0.000584 15 H -0.002726 0.006734 -0.002715 -0.001657 -0.000452 0.000027 16 H 0.001404 -0.002532 0.000435 0.001058 -0.000642 -0.000002 17 H -0.002140 0.006422 0.000562 -0.004280 0.000593 0.000003 18 H -0.008912 -0.022854 -0.000551 -0.000521 0.000979 -0.000000 19 H 0.001381 -0.008257 -0.013280 -0.000725 -0.000785 0.000011 20 H 0.390944 -0.046053 -0.003166 0.014610 0.005636 -0.001838 21 H 0.397647 0.019562 -0.016271 0.021378 -0.085923 -0.011242 7 8 9 10 11 12 1 C -0.058366 -0.000757 0.013338 -0.010135 -0.005420 0.034378 2 Si 0.025309 0.023648 0.002175 -0.016163 -0.024306 0.308779 3 C -0.015545 -0.075835 -0.018001 0.392664 0.394889 0.027384 4 C -0.032939 0.468423 0.386620 -0.040106 -0.029342 -0.020911 5 C 0.417608 -0.076167 -0.027410 0.015337 0.016695 -0.021119 6 H -0.039856 -0.008176 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592669 0.007949 -0.008213 0.000924 -0.000211 -0.000986 8 H 0.007949 0.600007 -0.039811 0.007413 -0.010776 -0.000140 9 H -0.008213 -0.039811 0.604880 -0.011744 -0.000580 -0.000025 10 H 0.000924 0.007413 -0.011744 0.561403 -0.030144 -0.002426 11 H -0.000211 -0.010776 -0.000580 -0.030144 0.572435 0.000761 12 F -0.000986 -0.000140 -0.000025 -0.002426 0.000761 9.230673 13 C -0.000001 -0.001006 -0.000659 -0.003029 0.007355 -0.063505 14 C -0.000450 -0.000201 -0.000056 0.003395 -0.006289 0.014823 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000087 0.000713 0.000992 20 H -0.009030 -0.000134 -0.000195 -0.000028 0.000028 -0.001216 21 H 0.007830 0.000592 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042806 -0.019985 -0.002726 0.001404 -0.002140 -0.008912 2 Si 0.287425 -0.043384 0.006734 -0.002532 0.006422 -0.022854 3 C -0.027605 -0.017520 -0.002715 0.000435 0.000562 -0.000551 4 C 0.030076 0.021342 -0.001657 0.001058 -0.004280 -0.000521 5 C -0.034119 0.033832 -0.000452 -0.000642 0.000593 0.000979 6 H -0.001342 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001006 -0.000201 -0.000042 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003395 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007355 -0.006289 0.000118 -0.000101 0.000876 -0.000055 12 F -0.063505 0.014823 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.910820 -0.213152 -0.056926 -0.007532 -0.063334 0.408067 14 C -0.213152 5.461632 0.426707 0.384147 0.430549 -0.037650 15 H -0.056926 0.426707 0.575528 -0.031029 -0.034850 -0.005477 16 H -0.007532 0.384147 -0.031029 0.579867 -0.031270 -0.007514 17 H -0.063334 0.430549 -0.034850 -0.031270 0.573385 0.007671 18 H 0.408067 -0.037650 -0.005477 -0.007514 0.007671 0.572358 19 H 0.393559 -0.035565 0.007519 -0.008098 -0.004788 -0.031817 20 H -0.000892 0.004171 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006368 -0.009354 0.002336 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001381 0.390944 0.397647 2 Si -0.008257 -0.046053 0.019562 3 C -0.013280 -0.003166 -0.016271 4 C -0.000725 0.014610 0.021378 5 C -0.000785 0.005636 -0.085923 6 H 0.000011 -0.001838 -0.011242 7 H 0.000005 -0.009030 0.007830 8 H 0.000038 -0.000134 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000713 0.000028 -0.000106 12 F 0.000992 -0.001216 0.000803 13 C 0.393559 -0.000892 0.006368 14 C -0.035565 0.004171 -0.009354 15 H 0.007519 -0.000063 0.002336 16 H -0.008098 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031817 0.000079 0.000774 19 H 0.571029 -0.000090 -0.000058 20 H -0.000090 0.559585 -0.031302 21 H -0.000058 -0.031302 0.580926 Mulliken charges: 1 1 C -0.636927 2 Si 1.631393 3 C -0.722085 4 C -0.138012 5 C -0.216363 6 H 0.100812 7 H 0.113282 8 H 0.104833 9 H 0.100736 10 H 0.132986 11 H 0.113640 12 F -0.507536 13 C -0.527761 14 C -0.397575 15 H 0.117047 16 H 0.122047 17 H 0.120320 18 H 0.125839 19 H 0.128130 20 H 0.118973 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401733 2 Si 1.631393 3 C -0.475459 4 C 0.067557 5 C -0.002269 12 F -0.507536 13 C -0.273792 14 C -0.038161 APT charges: 1 1 C -0.291429 2 Si 1.590084 3 C -0.290722 4 C 0.115976 5 C 0.116894 6 H -0.057637 7 H -0.039668 8 H -0.043248 9 H -0.053955 10 H -0.016325 11 H -0.003311 12 F -0.713669 13 C -0.273359 14 C 0.085173 15 H -0.014427 16 H -0.033132 17 H -0.014713 18 H -0.021417 19 H -0.022420 20 H -0.010549 21 H -0.008146 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310124 2 Si 1.590084 3 C -0.310358 4 C 0.018773 5 C 0.019589 12 F -0.713669 13 C -0.317196 14 C 0.022902 Electronic spatial extent (au): = 1261.0510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1608 Y= -1.8898 Z= 0.2199 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2428 YY= -63.3090 ZZ= -57.1684 XY= 0.9055 XZ= -0.1735 YZ= 0.5839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4022 ZZ= 1.7383 XY= 0.9055 XZ= -0.1735 YZ= 0.5839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6153 YYY= 2.5962 ZZZ= -1.9565 XYY= 1.7601 XXY= 7.1093 XXZ= -1.6407 XZZ= -2.3489 YZZ= 6.5670 YYZ= 1.9312 XYZ= -1.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8145 YYYY= -477.2947 ZZZZ= -333.1523 XXXY= -3.1207 XXXZ= -3.1418 YYYX= -1.3371 YYYZ= 0.2265 ZZZX= 0.9482 ZZZY= -3.3587 XXYY= -232.4221 XXZZ= -210.9996 YYZZ= -123.8568 XXYZ= -2.4122 YYXZ= 1.2493 ZZXY= -1.2906 N-N= 4.865860658187D+02 E-N=-2.449475131650D+03 KE= 6.240374734163D+02 Exact polarizability: 102.738 -1.182 85.447 0.213 0.957 86.918 Approx polarizability: 131.156 -1.743 123.910 0.044 -0.091 124.103 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 -0.000000342 -0.000003411 0.000000668 2 14 -0.000000592 -0.000003256 0.000000670 3 6 0.000000196 0.000000545 -0.000000180 4 6 0.000002810 0.000002904 -0.000001365 5 6 0.000000608 0.000001986 -0.000000174 6 1 0.000000149 -0.000000864 -0.000000688 7 1 -0.000000325 -0.000000411 0.000000972 8 1 0.000000585 0.000000687 -0.000001789 9 1 -0.000000077 0.000001641 -0.000000805 10 1 -0.000000421 0.000001621 0.000000834 11 1 0.000000084 0.000001865 -0.000000216 12 9 0.000002466 -0.000001807 0.000003392 13 6 -0.000000967 0.000001012 -0.000000324 14 6 -0.000003397 0.000001448 0.000000581 15 1 -0.000000473 -0.000000622 -0.000001209 16 1 -0.000000186 0.000000215 -0.000001096 17 1 -0.000000412 0.000000765 -0.000001032 18 1 0.000000091 -0.000000631 0.000000648 19 1 0.000000067 0.000000829 0.000000804 20 1 -0.000000189 -0.000002592 0.000001081 21 1 0.000000324 -0.000001923 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001380 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 486.5721522100 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000030 0.000054 -0.000008 Rot= 1.000000 0.000005 0.000001 -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) = -626.034463342 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63004668D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64781 -10.17173 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45085 -0.43870 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41151 -0.37844 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34038 -0.33044 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05361 0.05667 Alpha virt. eigenvalues -- 0.06872 0.07182 0.07507 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10224 0.10446 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13104 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14942 0.15256 0.16146 0.17423 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19564 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21183 0.21915 0.22980 0.23766 0.24735 Alpha virt. eigenvalues -- 0.25463 0.26356 0.27778 0.28765 0.29155 Alpha virt. eigenvalues -- 0.29826 0.30379 0.31740 0.33205 0.34111 Alpha virt. eigenvalues -- 0.34239 0.34818 0.35666 0.36662 0.38199 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41740 0.42022 0.43336 Alpha virt. eigenvalues -- 0.44565 0.46479 0.46956 0.47240 0.48660 Alpha virt. eigenvalues -- 0.52121 0.53038 0.53804 0.54472 0.55804 Alpha virt. eigenvalues -- 0.56760 0.57592 0.59138 0.60164 0.61171 Alpha virt. eigenvalues -- 0.62015 0.62487 0.63770 0.64070 0.65539 Alpha virt. eigenvalues -- 0.66372 0.67395 0.67771 0.70187 0.71182 Alpha virt. eigenvalues -- 0.71520 0.72964 0.73696 0.74210 0.74960 Alpha virt. eigenvalues -- 0.75102 0.75296 0.77362 0.78794 0.81023 Alpha virt. eigenvalues -- 0.82267 0.84554 0.87343 0.89124 0.90709 Alpha virt. eigenvalues -- 0.91387 0.93588 0.95353 0.96956 1.01121 Alpha virt. eigenvalues -- 1.02412 1.04581 1.05715 1.07072 1.09979 Alpha virt. eigenvalues -- 1.12121 1.14538 1.17284 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23245 1.23720 1.25510 1.27679 1.29223 Alpha virt. eigenvalues -- 1.30095 1.31258 1.31617 1.34052 1.38592 Alpha virt. eigenvalues -- 1.38830 1.39743 1.39984 1.41714 1.45638 Alpha virt. eigenvalues -- 1.47306 1.48564 1.49192 1.50202 1.52297 Alpha virt. eigenvalues -- 1.58037 1.66656 1.67320 1.69513 1.70852 Alpha virt. eigenvalues -- 1.72898 1.76211 1.79938 1.81849 1.83332 Alpha virt. eigenvalues -- 1.84395 1.85639 1.86237 1.88304 1.89870 Alpha virt. eigenvalues -- 1.92632 1.94743 1.96205 1.99008 2.01781 Alpha virt. eigenvalues -- 2.04209 2.07644 2.09458 2.13571 2.14766 Alpha virt. eigenvalues -- 2.16220 2.17675 2.21146 2.22209 2.23656 Alpha virt. eigenvalues -- 2.25210 2.26052 2.26545 2.28130 2.30197 Alpha virt. eigenvalues -- 2.32144 2.33032 2.35844 2.36214 2.37930 Alpha virt. eigenvalues -- 2.40358 2.41728 2.44522 2.44937 2.46959 Alpha virt. eigenvalues -- 2.52247 2.55825 2.56859 2.61352 2.64121 Alpha virt. eigenvalues -- 2.72539 2.74240 2.74757 2.77025 2.78314 Alpha virt. eigenvalues -- 2.80606 2.81591 2.82767 2.83665 2.85113 Alpha virt. eigenvalues -- 2.86578 2.89632 2.91901 2.99946 3.02747 Alpha virt. eigenvalues -- 3.11919 3.20002 3.21978 3.23076 3.25844 Alpha virt. eigenvalues -- 3.27575 3.28627 3.32004 3.34382 3.38613 Alpha virt. eigenvalues -- 3.38832 3.41036 3.44266 3.45012 3.45801 Alpha virt. eigenvalues -- 3.49125 3.51553 3.53069 3.55022 3.55887 Alpha virt. eigenvalues -- 3.56939 3.59726 3.61072 3.62662 3.63850 Alpha virt. eigenvalues -- 3.64854 3.66600 3.68759 3.74360 3.75845 Alpha virt. eigenvalues -- 3.79423 3.81496 3.86299 3.89832 3.92625 Alpha virt. eigenvalues -- 4.18861 4.19505 4.21261 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31316 4.39657 4.41817 4.42441 Alpha virt. eigenvalues -- 4.46293 5.98009 6.39848 6.43021 6.48874 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22903 9.28035 9.46733 Alpha virt. eigenvalues -- 11.54145 11.68312 11.73860 23.84949 23.89964 Alpha virt. eigenvalues -- 23.96669 23.99109 24.01637 24.05154 66.89882 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565989 0.297961 0.093203 -0.119732 0.139150 -0.027193 2 Si 0.297961 11.496516 0.258587 -0.067554 -0.129946 -0.003146 3 C 0.093203 0.258587 5.710232 0.046260 -0.023492 0.011738 4 C -0.119732 -0.067554 0.046260 5.393783 0.109862 -0.037377 5 C 0.139150 -0.129946 -0.023492 0.109862 5.464163 0.412110 6 H -0.027193 -0.003146 0.011738 -0.037377 0.412110 0.606364 7 H -0.058522 0.025312 -0.015560 -0.032926 0.417827 -0.039857 8 H -0.000798 0.023583 -0.075827 0.468400 -0.076128 -0.008192 9 H 0.013407 0.002222 -0.017997 0.386594 -0.027508 -0.000988 10 H -0.010116 -0.016225 0.392663 -0.039991 0.015308 -0.000183 11 H -0.005403 -0.024241 0.394861 -0.029392 0.016695 -0.000180 12 F 0.034519 0.308647 0.027557 -0.021086 -0.021065 -0.000085 13 C -0.042753 0.287378 -0.027794 0.029858 -0.034086 -0.001345 14 C -0.020107 -0.043482 -0.017488 0.021728 0.033595 0.000582 15 H -0.002739 0.006667 -0.002685 -0.001695 -0.000408 0.000026 16 H 0.001409 -0.002532 0.000430 0.001057 -0.000643 -0.000002 17 H -0.002165 0.006502 0.000530 -0.004285 0.000606 0.000003 18 H -0.008939 -0.022772 -0.000574 -0.000525 0.000961 -0.000000 19 H 0.001388 -0.008275 -0.013260 -0.000744 -0.000763 0.000010 20 H 0.390996 -0.046016 -0.003195 0.014690 0.005516 -0.001852 21 H 0.397529 0.019532 -0.016248 0.021295 -0.085724 -0.011232 7 8 9 10 11 12 1 C -0.058522 -0.000798 0.013407 -0.010116 -0.005403 0.034519 2 Si 0.025312 0.023583 0.002222 -0.016225 -0.024241 0.308647 3 C -0.015560 -0.075827 -0.017997 0.392663 0.394861 0.027557 4 C -0.032926 0.468400 0.386594 -0.039991 -0.029392 -0.021086 5 C 0.417827 -0.076128 -0.027508 0.015308 0.016695 -0.021065 6 H -0.039857 -0.008192 -0.000988 -0.000183 -0.000180 -0.000085 7 H 0.592557 0.007951 -0.008206 0.000921 -0.000212 -0.001002 8 H 0.007951 0.600123 -0.039824 0.007413 -0.010808 -0.000141 9 H -0.008206 -0.039824 0.604886 -0.011759 -0.000564 -0.000025 10 H 0.000921 0.007413 -0.011759 0.561399 -0.030162 -0.002445 11 H -0.000212 -0.010808 -0.000564 -0.030162 0.572529 0.000764 12 F -0.001002 -0.000141 -0.000025 -0.002445 0.000764 9.230787 13 C 0.000005 -0.000961 -0.000660 -0.003014 0.007317 -0.063619 14 C -0.000448 -0.000220 -0.000059 0.003396 -0.006300 0.014841 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000982 20 H -0.009004 -0.000133 -0.000196 -0.000028 0.000028 -0.001226 21 H 0.007830 0.000602 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042753 -0.020107 -0.002739 0.001409 -0.002165 -0.008939 2 Si 0.287378 -0.043482 0.006667 -0.002532 0.006502 -0.022772 3 C -0.027794 -0.017488 -0.002685 0.000430 0.000530 -0.000574 4 C 0.029858 0.021728 -0.001695 0.001057 -0.004285 -0.000525 5 C -0.034086 0.033595 -0.000408 -0.000643 0.000606 0.000961 6 H -0.001345 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000961 -0.000220 -0.000038 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003396 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007317 -0.006300 0.000119 -0.000100 0.000877 -0.000055 12 F -0.063619 0.014841 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910711 -0.212854 -0.056961 -0.007617 -0.063196 0.408306 14 C -0.212854 5.461618 0.426777 0.384228 0.430346 -0.037871 15 H -0.056961 0.426777 0.575500 -0.031026 -0.034847 -0.005478 16 H -0.007617 0.384228 -0.031026 0.579860 -0.031268 -0.007505 17 H -0.063196 0.430346 -0.034847 -0.031268 0.573447 0.007674 18 H 0.408306 -0.037871 -0.005478 -0.007505 0.007674 0.572314 19 H 0.393458 -0.035475 0.007520 -0.008100 -0.004791 -0.031822 20 H -0.000900 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006341 -0.009326 0.002338 -0.000077 0.000162 0.000772 19 20 21 1 C 0.001388 0.390996 0.397529 2 Si -0.008275 -0.046016 0.019532 3 C -0.013260 -0.003195 -0.016248 4 C -0.000744 0.014690 0.021295 5 C -0.000763 0.005516 -0.085724 6 H 0.000010 -0.001852 -0.011232 7 H 0.000005 -0.009004 0.007830 8 H 0.000038 -0.000133 0.000602 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000982 -0.001226 0.000800 13 C 0.393458 -0.000900 0.006341 14 C -0.035475 0.004179 -0.009326 15 H 0.007520 -0.000064 0.002338 16 H -0.008100 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000162 18 H -0.031822 0.000080 0.000772 19 H 0.571071 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031300 21 H -0.000058 -0.031300 0.580924 Mulliken charges: 1 1 C -0.637083 2 Si 1.631282 3 C -0.721944 4 C -0.138221 5 C -0.216031 6 H 0.100799 7 H 0.113307 8 H 0.104816 9 H 0.100739 10 H 0.132984 11 H 0.113620 12 F -0.507550 13 C -0.527612 14 C -0.397660 15 H 0.117074 16 H 0.122049 17 H 0.120289 18 H 0.125859 19 H 0.128107 20 H 0.118964 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401905 2 Si 1.631282 3 C -0.475341 4 C 0.067334 5 C -0.001924 12 F -0.507550 13 C -0.273646 14 C -0.038249 APT charges: 1 1 C -0.291434 2 Si 1.590003 3 C -0.290693 4 C 0.116028 5 C 0.116799 6 H -0.057659 7 H -0.039628 8 H -0.043287 9 H -0.053964 10 H -0.016320 11 H -0.003320 12 F -0.713570 13 C -0.273357 14 C 0.085233 15 H -0.014424 16 H -0.033139 17 H -0.014727 18 H -0.021433 19 H -0.022436 20 H -0.010539 21 H -0.008133 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310107 2 Si 1.590003 3 C -0.310334 4 C 0.018777 5 C 0.019512 12 F -0.713570 13 C -0.317226 14 C 0.022943 Electronic spatial extent (au): = 1261.3154 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8899 Z= 0.2194 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2416 YY= -63.3057 ZZ= -57.1681 XY= 0.9017 XZ= -0.1725 YZ= 0.5827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4006 ZZ= 1.7370 XY= 0.9017 XZ= -0.1725 YZ= 0.5827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6077 YYY= 2.5844 ZZZ= -1.9499 XYY= 1.7557 XXY= 7.1078 XXZ= -1.6370 XZZ= -2.3432 YZZ= 6.5676 YYZ= 1.9253 XYZ= -1.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6758 YYYY= -476.7589 ZZZZ= -333.1785 XXXY= -3.2265 XXXZ= -3.0372 YYYX= -1.4546 YYYZ= 0.2495 ZZZX= 1.0423 ZZZY= -3.3361 XXYY= -232.5053 XXZZ= -211.1526 YYZZ= -123.7842 XXYZ= -2.4072 YYXZ= 1.2832 ZZXY= -1.3185 N-N= 4.865721522100D+02 E-N=-2.449447654900D+03 KE= 6.240374533088D+02 Exact polarizability: 102.762 -1.177 85.432 0.210 0.953 86.923 Approx polarizability: 131.169 -1.741 123.899 0.045 -0.092 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000879 0.000000580 0.000000882 2 14 0.000000469 0.000003164 0.000001025 3 6 0.000000060 0.000002214 0.000000175 4 6 -0.000003031 -0.000001730 -0.000000091 5 6 -0.000000670 -0.000003113 0.000000232 6 1 -0.000000302 -0.000001506 -0.000000620 7 1 0.000000057 -0.000001111 0.000000892 8 1 -0.000000410 0.000000652 -0.000001620 9 1 -0.000000654 0.000000713 -0.000000662 10 1 0.000000018 0.000001715 0.000001136 11 1 0.000000039 0.000002429 -0.000000345 12 9 -0.000002244 0.000002264 0.000001611 13 6 0.000000911 -0.000000786 0.000001662 14 6 0.000003343 -0.000001630 -0.000002543 15 1 0.000000401 -0.000001053 -0.000001727 16 1 0.000000398 -0.000000321 -0.000001170 17 1 0.000000061 0.000000929 -0.000001529 18 1 0.000000229 -0.000001130 0.000001099 19 1 -0.000000041 0.000000842 0.000001156 20 1 0.000000314 -0.000001971 0.000000830 21 1 0.000000172 -0.000001152 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001364 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 486.5767666199 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000011 0.000022 -0.000014 Rot= 1.000000 -0.000015 -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) = -626.034463351 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62973683D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45084 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37843 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34038 -0.33044 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10447 0.10899 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12926 0.13105 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15256 0.16146 0.17425 Alpha virt. eigenvalues -- 0.17594 0.18216 0.19565 0.20331 0.20778 Alpha virt. eigenvalues -- 0.21184 0.21914 0.22978 0.23764 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27778 0.28766 0.29158 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31745 0.33206 0.34115 Alpha virt. eigenvalues -- 0.34239 0.34821 0.35666 0.36655 0.38198 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41729 0.42030 0.43337 Alpha virt. eigenvalues -- 0.44564 0.46484 0.46950 0.47240 0.48660 Alpha virt. eigenvalues -- 0.52117 0.53039 0.53801 0.54482 0.55802 Alpha virt. eigenvalues -- 0.56766 0.57604 0.59135 0.60161 0.61150 Alpha virt. eigenvalues -- 0.62022 0.62497 0.63765 0.64072 0.65548 Alpha virt. eigenvalues -- 0.66369 0.67394 0.67773 0.70187 0.71179 Alpha virt. eigenvalues -- 0.71523 0.72964 0.73696 0.74216 0.74956 Alpha virt. eigenvalues -- 0.75103 0.75303 0.77353 0.78792 0.81021 Alpha virt. eigenvalues -- 0.82268 0.84563 0.87343 0.89120 0.90695 Alpha virt. eigenvalues -- 0.91393 0.93594 0.95348 0.96957 1.01118 Alpha virt. eigenvalues -- 1.02411 1.04576 1.05721 1.07079 1.09977 Alpha virt. eigenvalues -- 1.12120 1.14542 1.17283 1.18956 1.20854 Alpha virt. eigenvalues -- 1.23260 1.23722 1.25507 1.27679 1.29221 Alpha virt. eigenvalues -- 1.30104 1.31263 1.31624 1.34053 1.38586 Alpha virt. eigenvalues -- 1.38832 1.39739 1.39983 1.41719 1.45630 Alpha virt. eigenvalues -- 1.47293 1.48584 1.49188 1.50199 1.52304 Alpha virt. eigenvalues -- 1.58032 1.66668 1.67314 1.69517 1.70861 Alpha virt. eigenvalues -- 1.72896 1.76211 1.79932 1.81845 1.83331 Alpha virt. eigenvalues -- 1.84404 1.85635 1.86235 1.88302 1.89864 Alpha virt. eigenvalues -- 1.92620 1.94761 1.96202 1.99014 2.01777 Alpha virt. eigenvalues -- 2.04210 2.07632 2.09459 2.13575 2.14752 Alpha virt. eigenvalues -- 2.16228 2.17675 2.21139 2.22210 2.23664 Alpha virt. eigenvalues -- 2.25217 2.26048 2.26544 2.28126 2.30200 Alpha virt. eigenvalues -- 2.32139 2.33036 2.35847 2.36210 2.37932 Alpha virt. eigenvalues -- 2.40355 2.41728 2.44515 2.44939 2.46971 Alpha virt. eigenvalues -- 2.52248 2.55818 2.56856 2.61345 2.64128 Alpha virt. eigenvalues -- 2.72544 2.74224 2.74766 2.77035 2.78319 Alpha virt. eigenvalues -- 2.80598 2.81589 2.82768 2.83668 2.85128 Alpha virt. eigenvalues -- 2.86576 2.89640 2.91898 2.99952 3.02746 Alpha virt. eigenvalues -- 3.11915 3.19998 3.21991 3.23078 3.25838 Alpha virt. eigenvalues -- 3.27582 3.28630 3.32010 3.34379 3.38603 Alpha virt. eigenvalues -- 3.38823 3.41048 3.44258 3.45036 3.45801 Alpha virt. eigenvalues -- 3.49124 3.51547 3.53065 3.55047 3.55885 Alpha virt. eigenvalues -- 3.56946 3.59730 3.61075 3.62665 3.63841 Alpha virt. eigenvalues -- 3.64858 3.66596 3.68752 3.74363 3.75850 Alpha virt. eigenvalues -- 3.79424 3.81488 3.86302 3.89828 3.92629 Alpha virt. eigenvalues -- 4.18867 4.19500 4.21261 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31311 4.39659 4.41817 4.42439 Alpha virt. eigenvalues -- 4.46292 5.98010 6.39847 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10415 9.22902 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54147 11.68306 11.73865 23.84951 23.89963 Alpha virt. eigenvalues -- 23.96671 23.99109 24.01633 24.05157 66.89883 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565621 0.297771 0.093183 -0.119477 0.139257 -0.027203 2 Si 0.297771 11.496205 0.258955 -0.067407 -0.130095 -0.003159 3 C 0.093183 0.258955 5.710178 0.046224 -0.023665 0.011746 4 C -0.119477 -0.067407 0.046224 5.393473 0.109730 -0.037393 5 C 0.139257 -0.130095 -0.023665 0.109730 5.464753 0.412129 6 H -0.027203 -0.003159 0.011746 -0.037393 0.412129 0.606358 7 H -0.058453 0.025304 -0.015553 -0.032926 0.417733 -0.039857 8 H -0.000788 0.023551 -0.075811 0.468385 -0.076089 -0.008186 9 H 0.013367 0.002201 -0.018021 0.386613 -0.027441 -0.000990 10 H -0.010107 -0.016246 0.392697 -0.040046 0.015318 -0.000183 11 H -0.005430 -0.024236 0.394825 -0.029373 0.016729 -0.000180 12 F 0.034428 0.308750 0.027522 -0.021040 -0.021089 -0.000085 13 C -0.042949 0.287450 -0.027573 0.029950 -0.034196 -0.001342 14 C -0.019785 -0.043400 -0.017736 0.021609 0.033635 0.000582 15 H -0.002711 0.006736 -0.002708 -0.001669 -0.000448 0.000027 16 H 0.001399 -0.002536 0.000440 0.001055 -0.000641 -0.000002 17 H -0.002158 0.006416 0.000545 -0.004295 0.000630 0.000003 18 H -0.008927 -0.022821 -0.000555 -0.000531 0.000995 -0.000000 19 H 0.001377 -0.008280 -0.013264 -0.000735 -0.000778 0.000010 20 H 0.391008 -0.046018 -0.003207 0.014676 0.005551 -0.001847 21 H 0.397626 0.019523 -0.016250 0.021342 -0.085870 -0.011234 7 8 9 10 11 12 1 C -0.058453 -0.000788 0.013367 -0.010107 -0.005430 0.034428 2 Si 0.025304 0.023551 0.002201 -0.016246 -0.024236 0.308750 3 C -0.015553 -0.075811 -0.018021 0.392697 0.394825 0.027522 4 C -0.032926 0.468385 0.386613 -0.040046 -0.029373 -0.021040 5 C 0.417733 -0.076089 -0.027441 0.015318 0.016729 -0.021089 6 H -0.039857 -0.008186 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592591 0.007949 -0.008209 0.000921 -0.000212 -0.000996 8 H 0.007949 0.600066 -0.039817 0.007413 -0.010795 -0.000141 9 H -0.008209 -0.039817 0.604882 -0.011753 -0.000568 -0.000025 10 H 0.000921 0.007413 -0.011753 0.561392 -0.030155 -0.002440 11 H -0.000212 -0.010795 -0.000568 -0.030155 0.572533 0.000761 12 F -0.000996 -0.000141 -0.000025 -0.002440 0.000761 9.230751 13 C 0.000006 -0.000969 -0.000664 -0.003013 0.007321 -0.063601 14 C -0.000449 -0.000207 -0.000056 0.003402 -0.006304 0.014836 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000887 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000404 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.000994 20 H -0.009012 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007831 0.000597 -0.000095 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042949 -0.019785 -0.002711 0.001399 -0.002158 -0.008927 2 Si 0.287450 -0.043400 0.006736 -0.002536 0.006416 -0.022821 3 C -0.027573 -0.017736 -0.002708 0.000440 0.000545 -0.000555 4 C 0.029950 0.021609 -0.001669 0.001055 -0.004295 -0.000531 5 C -0.034196 0.033635 -0.000448 -0.000641 0.000630 0.000995 6 H -0.001342 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000969 -0.000207 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003013 0.003402 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007321 -0.006304 0.000119 -0.000101 0.000887 -0.000055 12 F -0.063601 0.014836 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910961 -0.213070 -0.056924 -0.007585 -0.063275 0.408070 14 C -0.213070 5.461589 0.426692 0.384203 0.430493 -0.037671 15 H -0.056924 0.426692 0.575538 -0.031033 -0.034847 -0.005473 16 H -0.007585 0.384203 -0.031033 0.579863 -0.031266 -0.007513 17 H -0.063275 0.430493 -0.034847 -0.031266 0.573406 0.007673 18 H 0.408070 -0.037671 -0.005473 -0.007513 0.007673 0.572370 19 H 0.393602 -0.035584 0.007520 -0.008095 -0.004795 -0.031820 20 H -0.000910 0.004174 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006379 -0.009334 0.002325 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001377 0.391008 0.397626 2 Si -0.008280 -0.046018 0.019523 3 C -0.013264 -0.003207 -0.016250 4 C -0.000735 0.014676 0.021342 5 C -0.000778 0.005551 -0.085870 6 H 0.000010 -0.001847 -0.011234 7 H 0.000005 -0.009012 0.007831 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000711 0.000028 -0.000106 12 F 0.000994 -0.001223 0.000804 13 C 0.393602 -0.000910 0.006379 14 C -0.035584 0.004174 -0.009334 15 H 0.007520 -0.000064 0.002325 16 H -0.008095 -0.000002 -0.000077 17 H -0.004795 -0.000017 0.000161 18 H -0.031820 0.000081 0.000775 19 H 0.571022 -0.000090 -0.000058 20 H -0.000090 0.559559 -0.031301 21 H -0.000058 -0.031301 0.580900 Mulliken charges: 1 1 C -0.637051 2 Si 1.631334 3 C -0.721972 4 C -0.138168 5 C -0.216149 6 H 0.100807 7 H 0.113304 8 H 0.104837 9 H 0.100739 10 H 0.132994 11 H 0.113601 12 F -0.507551 13 C -0.527672 14 C -0.397619 15 H 0.117041 16 H 0.122049 17 H 0.120306 18 H 0.125830 19 H 0.128134 20 H 0.118970 21 H 0.116237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401843 2 Si 1.631334 3 C -0.475378 4 C 0.067408 5 C -0.002039 12 F -0.507551 13 C -0.273707 14 C -0.038223 APT charges: 1 1 C -0.291415 2 Si 1.590025 3 C -0.290719 4 C 0.116017 5 C 0.116814 6 H -0.057649 7 H -0.039637 8 H -0.043271 9 H -0.053963 10 H -0.016323 11 H -0.003306 12 F -0.713599 13 C -0.273358 14 C 0.085213 15 H -0.014436 16 H -0.033137 17 H -0.014711 18 H -0.021425 19 H -0.022429 20 H -0.010541 21 H -0.008150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310106 2 Si 1.590025 3 C -0.310347 4 C 0.018783 5 C 0.019528 12 F -0.713599 13 C -0.317212 14 C 0.022930 Electronic spatial extent (au): = 1261.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1618 Y= -1.8898 Z= 0.2203 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2420 YY= -63.3067 ZZ= -57.1682 XY= 0.9028 XZ= -0.1732 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6637 YY= -4.4011 ZZ= 1.7374 XY= 0.9028 XZ= -0.1732 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6110 YYY= 2.5905 ZZZ= -1.9538 XYY= 1.7574 XXY= 7.1075 XXZ= -1.6390 XZZ= -2.3442 YZZ= 6.5655 YYZ= 1.9321 XYZ= -1.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4309 YYYY= -476.9742 ZZZZ= -333.1130 XXXY= -3.2148 XXXZ= -3.1538 YYYX= -1.4330 YYYZ= 0.1478 ZZZX= 0.9226 ZZZY= -3.4293 XXYY= -232.4919 XXZZ= -211.0940 YYZZ= -123.8008 XXYZ= -2.4469 YYXZ= 1.2463 ZZXY= -1.3158 N-N= 4.865767666199D+02 E-N=-2.449456769406D+03 KE= 6.240374523487D+02 Exact polarizability: 102.755 -1.178 85.439 0.213 0.964 86.919 Approx polarizability: 131.165 -1.742 123.903 0.044 -0.088 124.103 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 -0.000001504 -0.000002822 0.000000137 2 14 0.000000099 0.000001439 -0.000001720 3 6 0.000001650 0.000004040 -0.000000907 4 6 -0.000000603 0.000000644 -0.000001524 5 6 -0.000001245 -0.000003179 0.000000535 6 1 -0.000000269 -0.000001623 -0.000000627 7 1 0.000000048 -0.000000800 0.000001121 8 1 -0.000000188 0.000000443 -0.000001914 9 1 -0.000000078 0.000001080 -0.000000863 10 1 0.000000133 0.000002063 0.000001070 11 1 0.000000223 0.000002526 -0.000000542 12 9 -0.000000816 0.000001609 0.000004146 13 6 -0.000000228 -0.000000517 -0.000003055 14 6 0.000002510 -0.000000674 0.000004821 15 1 -0.000000736 0.000000224 -0.000001679 16 1 0.000000433 -0.000000272 -0.000000870 17 1 0.000000024 0.000001074 0.000000600 18 1 0.000000142 -0.000001024 -0.000000454 19 1 0.000000622 -0.000000129 0.000001105 20 1 -0.000000060 -0.000002207 0.000001188 21 1 -0.000000158 -0.000001895 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004821 RMS 0.000001555 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 486.5814080037 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000011 -0.000022 0.000014 Rot= 1.000000 0.000015 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) = -626.034463326 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62977230D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46860 -0.45085 -0.43869 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37843 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35922 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06874 0.07180 0.07508 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10446 0.10897 0.12182 Alpha virt. eigenvalues -- 0.12249 0.12924 0.13106 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15254 0.16145 0.17423 Alpha virt. eigenvalues -- 0.17598 0.18215 0.19566 0.20339 0.20778 Alpha virt. eigenvalues -- 0.21180 0.21917 0.22981 0.23767 0.24738 Alpha virt. eigenvalues -- 0.25463 0.26355 0.27777 0.28766 0.29162 Alpha virt. eigenvalues -- 0.29825 0.30376 0.31737 0.33205 0.34112 Alpha virt. eigenvalues -- 0.34238 0.34818 0.35665 0.36665 0.38196 Alpha virt. eigenvalues -- 0.38773 0.39367 0.41735 0.42016 0.43337 Alpha virt. eigenvalues -- 0.44569 0.46487 0.46952 0.47244 0.48662 Alpha virt. eigenvalues -- 0.52121 0.53040 0.53802 0.54465 0.55804 Alpha virt. eigenvalues -- 0.56752 0.57602 0.59137 0.60161 0.61184 Alpha virt. eigenvalues -- 0.62009 0.62493 0.63765 0.64069 0.65538 Alpha virt. eigenvalues -- 0.66374 0.67398 0.67782 0.70188 0.71177 Alpha virt. eigenvalues -- 0.71524 0.72964 0.73694 0.74213 0.74975 Alpha virt. eigenvalues -- 0.75100 0.75303 0.77350 0.78794 0.81019 Alpha virt. eigenvalues -- 0.82266 0.84554 0.87345 0.89130 0.90715 Alpha virt. eigenvalues -- 0.91395 0.93590 0.95344 0.96956 1.01136 Alpha virt. eigenvalues -- 1.02380 1.04573 1.05718 1.07075 1.09987 Alpha virt. eigenvalues -- 1.12119 1.14531 1.17284 1.18962 1.20858 Alpha virt. eigenvalues -- 1.23251 1.23719 1.25510 1.27670 1.29233 Alpha virt. eigenvalues -- 1.30108 1.31253 1.31614 1.34053 1.38583 Alpha virt. eigenvalues -- 1.38836 1.39742 1.39988 1.41722 1.45649 Alpha virt. eigenvalues -- 1.47316 1.48573 1.49190 1.50198 1.52300 Alpha virt. eigenvalues -- 1.58028 1.66655 1.67319 1.69516 1.70852 Alpha virt. eigenvalues -- 1.72899 1.76212 1.79944 1.81840 1.83334 Alpha virt. eigenvalues -- 1.84401 1.85640 1.86242 1.88309 1.89858 Alpha virt. eigenvalues -- 1.92630 1.94740 1.96211 1.99005 2.01772 Alpha virt. eigenvalues -- 2.04218 2.07644 2.09457 2.13568 2.14772 Alpha virt. eigenvalues -- 2.16219 2.17677 2.21131 2.22208 2.23660 Alpha virt. eigenvalues -- 2.25203 2.26048 2.26548 2.28133 2.30199 Alpha virt. eigenvalues -- 2.32145 2.33032 2.35844 2.36215 2.37933 Alpha virt. eigenvalues -- 2.40359 2.41730 2.44522 2.44935 2.46954 Alpha virt. eigenvalues -- 2.52253 2.55825 2.56850 2.61370 2.64117 Alpha virt. eigenvalues -- 2.72547 2.74245 2.74757 2.77017 2.78308 Alpha virt. eigenvalues -- 2.80608 2.81584 2.82771 2.83666 2.85128 Alpha virt. eigenvalues -- 2.86575 2.89635 2.91913 2.99947 3.02747 Alpha virt. eigenvalues -- 3.11920 3.19999 3.21980 3.23077 3.25845 Alpha virt. eigenvalues -- 3.27564 3.28631 3.32022 3.34374 3.38620 Alpha virt. eigenvalues -- 3.38836 3.41038 3.44265 3.45009 3.45816 Alpha virt. eigenvalues -- 3.49127 3.51550 3.53059 3.55013 3.55881 Alpha virt. eigenvalues -- 3.56955 3.59740 3.61073 3.62671 3.63846 Alpha virt. eigenvalues -- 3.64860 3.66607 3.68755 3.74354 3.75846 Alpha virt. eigenvalues -- 3.79431 3.81484 3.86300 3.89826 3.92631 Alpha virt. eigenvalues -- 4.18863 4.19501 4.21264 4.22516 4.23415 Alpha virt. eigenvalues -- 4.27889 4.31311 4.39658 4.41816 4.42437 Alpha virt. eigenvalues -- 4.46295 5.98016 6.39846 6.43015 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22901 9.28030 9.46735 Alpha virt. eigenvalues -- 11.54145 11.68301 11.73873 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96672 23.99104 24.01639 24.05154 66.89881 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565890 0.298290 0.092973 -0.119781 0.139166 -0.027229 2 Si 0.298290 11.496442 0.258361 -0.067067 -0.130635 -0.003140 3 C 0.092973 0.258361 5.710206 0.046441 -0.023158 0.011722 4 C -0.119781 -0.067067 0.046441 5.392554 0.110314 -0.037384 5 C 0.139166 -0.130635 -0.023158 0.110314 5.464198 0.412150 6 H -0.027229 -0.003140 0.011722 -0.037384 0.412150 0.606358 7 H -0.058435 0.025316 -0.015552 -0.032939 0.417703 -0.039856 8 H -0.000767 0.023680 -0.075851 0.468438 -0.076206 -0.008181 9 H 0.013378 0.002196 -0.017977 0.386601 -0.027477 -0.000990 10 H -0.010143 -0.016142 0.392631 -0.040051 0.015327 -0.000183 11 H -0.005394 -0.024312 0.394926 -0.029361 0.016660 -0.000180 12 F 0.034470 0.308676 0.027419 -0.020957 -0.021095 -0.000085 13 C -0.042610 0.287350 -0.027827 0.029986 -0.034010 -0.001345 14 C -0.020307 -0.043466 -0.017272 0.021460 0.033792 0.000585 15 H -0.002754 0.006665 -0.002692 -0.001684 -0.000411 0.000027 16 H 0.001414 -0.002529 0.000425 0.001060 -0.000644 -0.000002 17 H -0.002147 0.006509 0.000548 -0.004270 0.000569 0.000003 18 H -0.008924 -0.022805 -0.000570 -0.000515 0.000946 -0.000000 19 H 0.001391 -0.008252 -0.013276 -0.000734 -0.000771 0.000011 20 H 0.390932 -0.046051 -0.003154 0.014624 0.005601 -0.001842 21 H 0.397550 0.019572 -0.016268 0.021331 -0.085776 -0.011241 7 8 9 10 11 12 1 C -0.058435 -0.000767 0.013378 -0.010143 -0.005394 0.034470 2 Si 0.025316 0.023680 0.002196 -0.016142 -0.024312 0.308676 3 C -0.015552 -0.075851 -0.017977 0.392631 0.394926 0.027419 4 C -0.032939 0.468438 0.386601 -0.040051 -0.029361 -0.020957 5 C 0.417703 -0.076206 -0.027477 0.015327 0.016660 -0.021095 6 H -0.039856 -0.008181 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592634 0.007951 -0.008210 0.000923 -0.000211 -0.000992 8 H 0.007951 0.600064 -0.039818 0.007414 -0.010789 -0.000140 9 H -0.008210 -0.039818 0.604885 -0.011750 -0.000576 -0.000025 10 H 0.000923 0.007414 -0.011750 0.561410 -0.030151 -0.002430 11 H -0.000211 -0.010789 -0.000576 -0.030151 0.572431 0.000764 12 F -0.000992 -0.000140 -0.000025 -0.002430 0.000764 9.230710 13 C -0.000003 -0.000999 -0.000656 -0.003029 0.007350 -0.063524 14 C -0.000450 -0.000215 -0.000059 0.003389 -0.006284 0.014827 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000867 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000980 20 H -0.009022 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007830 0.000597 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042610 -0.020307 -0.002754 0.001414 -0.002147 -0.008924 2 Si 0.287350 -0.043466 0.006665 -0.002529 0.006509 -0.022805 3 C -0.027827 -0.017272 -0.002692 0.000425 0.000548 -0.000570 4 C 0.029986 0.021460 -0.001684 0.001060 -0.004270 -0.000515 5 C -0.034010 0.033792 -0.000411 -0.000644 0.000569 0.000946 6 H -0.001345 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000999 -0.000215 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000656 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003389 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007350 -0.006284 0.000118 -0.000100 0.000867 -0.000055 12 F -0.063524 0.014827 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.910568 -0.212930 -0.056964 -0.007564 -0.063256 0.408301 14 C -0.212930 5.461658 0.426791 0.384172 0.430402 -0.037849 15 H -0.056964 0.426791 0.575489 -0.031022 -0.034849 -0.005482 16 H -0.007564 0.384172 -0.031022 0.579863 -0.031272 -0.007506 17 H -0.063256 0.430402 -0.034849 -0.031272 0.573426 0.007672 18 H 0.408301 -0.037849 -0.005482 -0.007506 0.007672 0.572301 19 H 0.393415 -0.035456 0.007519 -0.008103 -0.004784 -0.031819 20 H -0.000882 0.004176 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006331 -0.009346 0.002350 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001391 0.390932 0.397550 2 Si -0.008252 -0.046051 0.019572 3 C -0.013276 -0.003154 -0.016268 4 C -0.000734 0.014624 0.021331 5 C -0.000771 0.005601 -0.085776 6 H 0.000011 -0.001842 -0.011241 7 H 0.000005 -0.009022 0.007830 8 H 0.000039 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000718 0.000028 -0.000106 12 F 0.000980 -0.001219 0.000799 13 C 0.393415 -0.000882 0.006331 14 C -0.035456 0.004176 -0.009346 15 H 0.007519 -0.000064 0.002350 16 H -0.008103 -0.000002 -0.000077 17 H -0.004784 -0.000017 0.000161 18 H -0.031819 0.000079 0.000771 19 H 0.571077 -0.000090 -0.000058 20 H -0.000090 0.559596 -0.031301 21 H -0.000058 -0.031301 0.580951 Mulliken charges: 1 1 C -0.636960 2 Si 1.631341 3 C -0.722055 4 C -0.138067 5 C -0.216242 6 H 0.100804 7 H 0.113286 8 H 0.104812 9 H 0.100736 10 H 0.132976 11 H 0.113659 12 F -0.507536 13 C -0.527703 14 C -0.397618 15 H 0.117081 16 H 0.122047 17 H 0.120303 18 H 0.125868 19 H 0.128104 20 H 0.118967 21 H 0.116197 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401796 2 Si 1.631341 3 C -0.475421 4 C 0.067481 5 C -0.002152 12 F -0.507536 13 C -0.273731 14 C -0.038187 APT charges: 1 1 C -0.291449 2 Si 1.590062 3 C -0.290697 4 C 0.115986 5 C 0.116879 6 H -0.057647 7 H -0.039659 8 H -0.043263 9 H -0.053956 10 H -0.016323 11 H -0.003325 12 F -0.713640 13 C -0.273357 14 C 0.085194 15 H -0.014415 16 H -0.033134 17 H -0.014729 18 H -0.021425 19 H -0.022428 20 H -0.010547 21 H -0.008129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310125 2 Si 1.590062 3 C -0.310344 4 C 0.018767 5 C 0.019574 12 F -0.713640 13 C -0.317210 14 C 0.022915 Electronic spatial extent (au): = 1261.1314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8899 Z= 0.2191 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2424 YY= -63.3080 ZZ= -57.1683 XY= 0.9044 XZ= -0.1728 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6638 YY= -4.4017 ZZ= 1.7379 XY= 0.9044 XZ= -0.1728 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6119 YYY= 2.5902 ZZZ= -1.9526 XYY= 1.7584 XXY= 7.1096 XXZ= -1.6387 XZZ= -2.3478 YZZ= 6.5691 YYZ= 1.9245 XYZ= -1.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0597 YYYY= -477.0794 ZZZZ= -333.2180 XXXY= -3.1324 XXXZ= -3.0252 YYYX= -1.3588 YYYZ= 0.3282 ZZZX= 1.0679 ZZZY= -3.2655 XXYY= -232.4355 XXZZ= -211.0581 YYZZ= -123.8404 XXYZ= -2.3724 YYXZ= 1.2862 ZZXY= -1.2933 N-N= 4.865814080037D+02 E-N=-2.449465923858D+03 KE= 6.240374634451D+02 Exact polarizability: 102.745 -1.181 85.440 0.210 0.946 86.923 Approx polarizability: 131.160 -1.742 123.906 0.045 -0.095 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001745 0.000000207 0.000000989 2 14 -0.000000251 -0.000001436 0.000003311 3 6 -0.000001654 -0.000001157 0.000001077 4 6 0.000000448 0.000000677 0.000000317 5 6 0.000001292 0.000001816 -0.000000773 6 1 0.000000246 -0.000000897 -0.000000724 7 1 -0.000000038 -0.000000331 0.000000661 8 1 0.000000153 0.000000384 -0.000001403 9 1 -0.000000081 0.000001119 -0.000000877 10 1 -0.000000447 0.000001481 0.000000815 11 1 -0.000000167 0.000001720 -0.000000023 12 9 0.000001064 -0.000001111 0.000000849 13 6 -0.000000888 0.000000913 0.000004035 14 6 -0.000001351 -0.000000220 -0.000006553 15 1 -0.000000428 -0.000000956 -0.000003410 16 1 0.000000097 -0.000000017 -0.000001243 17 1 -0.000001099 0.000002027 -0.000001309 18 1 0.000000628 -0.000001726 0.000000993 19 1 0.000000214 0.000001069 0.000002443 20 1 0.000000176 -0.000001860 0.000001132 21 1 0.000000339 -0.000001702 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001529 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 486.6029432116 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000019 -0.000032 -0.000055 Rot= 1.000000 0.000021 0.000003 -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) = -626.034463208 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62966647D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64783 -10.17173 -10.17086 -10.17076 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15253 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16477 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43872 -0.43133 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35472 -0.34038 -0.33045 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00841 0.00790 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07182 0.07509 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10445 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12250 0.12925 0.13106 0.13630 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15256 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17597 0.18218 0.19565 0.20342 0.20775 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22980 0.23767 0.24738 Alpha virt. eigenvalues -- 0.25465 0.26358 0.27777 0.28761 0.29163 Alpha virt. eigenvalues -- 0.29826 0.30378 0.31741 0.33207 0.34109 Alpha virt. eigenvalues -- 0.34238 0.34833 0.35665 0.36652 0.38199 Alpha virt. eigenvalues -- 0.38773 0.39362 0.41734 0.42017 0.43337 Alpha virt. eigenvalues -- 0.44562 0.46486 0.46955 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52124 0.53032 0.53800 0.54482 0.55807 Alpha virt. eigenvalues -- 0.56757 0.57611 0.59142 0.60164 0.61169 Alpha virt. eigenvalues -- 0.62007 0.62500 0.63770 0.64072 0.65546 Alpha virt. eigenvalues -- 0.66375 0.67397 0.67777 0.70192 0.71180 Alpha virt. eigenvalues -- 0.71519 0.72964 0.73690 0.74216 0.74962 Alpha virt. eigenvalues -- 0.75106 0.75308 0.77358 0.78801 0.81016 Alpha virt. eigenvalues -- 0.82261 0.84558 0.87343 0.89136 0.90708 Alpha virt. eigenvalues -- 0.91381 0.93596 0.95354 0.96959 1.01133 Alpha virt. eigenvalues -- 1.02403 1.04588 1.05703 1.07077 1.09980 Alpha virt. eigenvalues -- 1.12126 1.14535 1.17290 1.18969 1.20845 Alpha virt. eigenvalues -- 1.23264 1.23717 1.25518 1.27675 1.29224 Alpha virt. eigenvalues -- 1.30100 1.31260 1.31628 1.34045 1.38583 Alpha virt. eigenvalues -- 1.38840 1.39741 1.39986 1.41721 1.45641 Alpha virt. eigenvalues -- 1.47310 1.48580 1.49187 1.50205 1.52311 Alpha virt. eigenvalues -- 1.58041 1.66663 1.67327 1.69519 1.70848 Alpha virt. eigenvalues -- 1.72897 1.76196 1.79944 1.81849 1.83333 Alpha virt. eigenvalues -- 1.84403 1.85628 1.86242 1.88309 1.89869 Alpha virt. eigenvalues -- 1.92635 1.94765 1.96201 1.99010 2.01784 Alpha virt. eigenvalues -- 2.04202 2.07642 2.09459 2.13576 2.14772 Alpha virt. eigenvalues -- 2.16217 2.17681 2.21147 2.22211 2.23661 Alpha virt. eigenvalues -- 2.25208 2.26062 2.26556 2.28133 2.30202 Alpha virt. eigenvalues -- 2.32143 2.33026 2.35848 2.36215 2.37939 Alpha virt. eigenvalues -- 2.40359 2.41732 2.44525 2.44940 2.46960 Alpha virt. eigenvalues -- 2.52255 2.55830 2.56869 2.61361 2.64126 Alpha virt. eigenvalues -- 2.72558 2.74241 2.74757 2.77022 2.78316 Alpha virt. eigenvalues -- 2.80604 2.81587 2.82774 2.83676 2.85126 Alpha virt. eigenvalues -- 2.86574 2.89636 2.91927 2.99952 3.02752 Alpha virt. eigenvalues -- 3.11914 3.20002 3.21981 3.23078 3.25870 Alpha virt. eigenvalues -- 3.27575 3.28624 3.32017 3.34376 3.38624 Alpha virt. eigenvalues -- 3.38835 3.41049 3.44267 3.45021 3.45818 Alpha virt. eigenvalues -- 3.49135 3.51543 3.53048 3.55026 3.55890 Alpha virt. eigenvalues -- 3.56945 3.59739 3.61079 3.62664 3.63849 Alpha virt. eigenvalues -- 3.64867 3.66606 3.68760 3.74367 3.75853 Alpha virt. eigenvalues -- 3.79422 3.81485 3.86283 3.89823 3.92638 Alpha virt. eigenvalues -- 4.18867 4.19506 4.21261 4.22514 4.23419 Alpha virt. eigenvalues -- 4.27885 4.31314 4.39658 4.41815 4.42442 Alpha virt. eigenvalues -- 4.46290 5.98017 6.39846 6.43016 6.48872 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22905 9.28026 9.46736 Alpha virt. eigenvalues -- 11.54150 11.68339 11.73867 23.84951 23.89962 Alpha virt. eigenvalues -- 23.96671 23.99104 24.01639 24.05164 66.89881 Alpha virt. eigenvalues -- 141.47716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565520 0.298205 0.093276 -0.119666 0.139107 -0.027222 2 Si 0.298205 11.496170 0.258501 -0.067518 -0.130140 -0.003129 3 C 0.093276 0.258501 5.710237 0.046127 -0.023238 0.011730 4 C -0.119666 -0.067518 0.046127 5.393730 0.109865 -0.037380 5 C 0.139107 -0.130140 -0.023238 0.109865 5.464367 0.412118 6 H -0.027222 -0.003129 0.011730 -0.037380 0.412118 0.606357 7 H -0.058459 0.025318 -0.015577 -0.032894 0.417725 -0.039854 8 H -0.000763 0.023593 -0.075809 0.468479 -0.076224 -0.008179 9 H 0.013381 0.002200 -0.018018 0.386583 -0.027431 -0.000992 10 H -0.010110 -0.016222 0.392671 -0.039945 0.015264 -0.000183 11 H -0.005427 -0.024188 0.394831 -0.029423 0.016735 -0.000180 12 F 0.034411 0.308838 0.027558 -0.021108 -0.021064 -0.000085 13 C -0.042782 0.287403 -0.027832 0.029893 -0.033922 -0.001341 14 C -0.020144 -0.043444 -0.017463 0.021625 0.033574 0.000580 15 H -0.002740 0.006703 -0.002674 -0.001699 -0.000424 0.000027 16 H 0.001409 -0.002560 0.000434 0.001060 -0.000640 -0.000002 17 H -0.002157 0.006551 0.000541 -0.004290 0.000585 0.000003 18 H -0.008908 -0.022807 -0.000550 -0.000520 0.000946 -0.000000 19 H 0.001380 -0.008219 -0.013290 -0.000741 -0.000771 0.000011 20 H 0.390983 -0.046051 -0.003198 0.014662 0.005596 -0.001852 21 H 0.397641 0.019533 -0.016263 0.021340 -0.085837 -0.011227 7 8 9 10 11 12 1 C -0.058459 -0.000763 0.013381 -0.010110 -0.005427 0.034411 2 Si 0.025318 0.023593 0.002200 -0.016222 -0.024188 0.308838 3 C -0.015577 -0.075809 -0.018018 0.392671 0.394831 0.027558 4 C -0.032894 0.468479 0.386583 -0.039945 -0.029423 -0.021108 5 C 0.417725 -0.076224 -0.027431 0.015264 0.016735 -0.021064 6 H -0.039854 -0.008179 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592563 0.007950 -0.008204 0.000921 -0.000212 -0.000999 8 H 0.007950 0.600060 -0.039819 0.007411 -0.010804 -0.000141 9 H -0.008204 -0.039819 0.604891 -0.011756 -0.000565 -0.000025 10 H 0.000921 0.007411 -0.011756 0.561399 -0.030159 -0.002441 11 H -0.000212 -0.010804 -0.000565 -0.030159 0.572566 0.000762 12 F -0.000999 -0.000141 -0.000025 -0.002441 0.000762 9.230629 13 C 0.000001 -0.000987 -0.000657 -0.003018 0.007294 -0.063480 14 C -0.000448 -0.000199 -0.000062 0.003404 -0.006306 0.014742 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000146 0.000031 0.000000 0.000887 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000388 19 H 0.000005 0.000039 -0.000004 0.000088 0.000717 0.000981 20 H -0.009006 -0.000133 -0.000196 -0.000028 0.000028 -0.001229 21 H 0.007829 0.000596 -0.000094 -0.000172 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042782 -0.020144 -0.002740 0.001409 -0.002157 -0.008908 2 Si 0.287403 -0.043444 0.006703 -0.002560 0.006551 -0.022807 3 C -0.027832 -0.017463 -0.002674 0.000434 0.000541 -0.000550 4 C 0.029893 0.021625 -0.001699 0.001060 -0.004290 -0.000520 5 C -0.033922 0.033574 -0.000424 -0.000640 0.000585 0.000946 6 H -0.001341 0.000580 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000987 -0.000199 -0.000041 -0.000010 0.000146 0.000008 9 H -0.000657 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003018 0.003404 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007294 -0.006306 0.000118 -0.000101 0.000887 -0.000055 12 F -0.063480 0.014742 -0.000052 -0.000152 -0.000047 -0.000388 13 C 5.909635 -0.211807 -0.056980 -0.007560 -0.063305 0.408319 14 C -0.211807 5.460454 0.426817 0.384192 0.430407 -0.037866 15 H -0.056980 0.426817 0.575441 -0.031018 -0.034849 -0.005491 16 H -0.007560 0.384192 -0.031018 0.579846 -0.031268 -0.007486 17 H -0.063305 0.430407 -0.034849 -0.031268 0.573432 0.007671 18 H 0.408319 -0.037866 -0.005491 -0.007486 0.007671 0.572307 19 H 0.393438 -0.035469 0.007517 -0.008114 -0.004772 -0.031821 20 H -0.000887 0.004173 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006325 -0.009305 0.002331 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001380 0.390983 0.397641 2 Si -0.008219 -0.046051 0.019533 3 C -0.013290 -0.003198 -0.016263 4 C -0.000741 0.014662 0.021340 5 C -0.000771 0.005596 -0.085837 6 H 0.000011 -0.001852 -0.011227 7 H 0.000005 -0.009006 0.007829 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000107 12 F 0.000981 -0.001229 0.000804 13 C 0.393438 -0.000887 0.006325 14 C -0.035469 0.004173 -0.009305 15 H 0.007517 -0.000064 0.002331 16 H -0.008114 -0.000002 -0.000077 17 H -0.004772 -0.000017 0.000161 18 H -0.031821 0.000080 0.000771 19 H 0.571074 -0.000090 -0.000058 20 H -0.000090 0.559577 -0.031306 21 H -0.000058 -0.031306 0.580901 Mulliken charges: 1 1 C -0.636935 2 Si 1.631264 3 C -0.721994 4 C -0.138178 5 C -0.216191 6 H 0.100803 7 H 0.113319 8 H 0.104826 9 H 0.100731 10 H 0.132954 11 H 0.113589 12 F -0.507513 13 C -0.527751 14 C -0.397455 15 H 0.117105 16 H 0.122047 17 H 0.120285 18 H 0.125824 19 H 0.128099 20 H 0.118959 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401763 2 Si 1.631264 3 C -0.475451 4 C 0.067379 5 C -0.002069 12 F -0.507513 13 C -0.273827 14 C -0.038018 APT charges: 1 1 C -0.291388 2 Si 1.590056 3 C -0.290744 4 C 0.116023 5 C 0.116793 6 H -0.057652 7 H -0.039621 8 H -0.043266 9 H -0.053965 10 H -0.016305 11 H -0.003338 12 F -0.713595 13 C -0.273421 14 C 0.085104 15 H -0.014404 16 H -0.033120 17 H -0.014697 18 H -0.021375 19 H -0.022418 20 H -0.010544 21 H -0.008122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310055 2 Si 1.590056 3 C -0.310387 4 C 0.018792 5 C 0.019520 12 F -0.713595 13 C -0.317215 14 C 0.022884 Electronic spatial extent (au): = 1260.9429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1630 Y= -1.8897 Z= 0.2196 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2411 YY= -63.3074 ZZ= -57.1682 XY= 0.9014 XZ= -0.1723 YZ= 0.5817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6645 YY= -4.4018 ZZ= 1.7374 XY= 0.9014 XZ= -0.1723 YZ= 0.5817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6059 YYY= 2.5930 ZZZ= -1.9404 XYY= 1.7502 XXY= 7.1075 XXZ= -1.6376 XZZ= -2.3420 YZZ= 6.5718 YYZ= 1.9291 XYZ= -1.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9033 YYYY= -477.0923 ZZZZ= -333.1149 XXXY= -3.1933 XXXZ= -3.1349 YYYX= -1.4279 YYYZ= 0.1744 ZZZX= 0.9228 ZZZY= -3.4214 XXYY= -232.4032 XXZZ= -211.0027 YYZZ= -123.8247 XXYZ= -2.4232 YYXZ= 1.2443 ZZXY= -1.3133 N-N= 4.866029432116D+02 E-N=-2.449509103330D+03 KE= 6.240376041400D+02 Exact polarizability: 102.745 -1.176 85.441 0.219 0.959 86.916 Approx polarizability: 131.161 -1.738 123.908 0.051 -0.088 124.101 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 0.000000834 -0.000002170 -0.000001076 2 14 0.000007177 -0.000005237 -0.000010140 3 6 0.000016845 0.000013326 -0.000002694 4 6 0.000008063 0.000002691 -0.000001844 5 6 0.000002556 -0.000010237 0.000006747 6 1 -0.000000861 -0.000002887 -0.000000048 7 1 0.000001065 -0.000001827 0.000002438 8 1 0.000000210 0.000000539 -0.000002686 9 1 0.000000873 0.000001373 -0.000000532 10 1 0.000001660 0.000003356 0.000002384 11 1 0.000002390 0.000004073 -0.000001684 12 9 -0.000022343 -0.000003820 -0.000009323 13 6 0.000002423 -0.000000173 0.000010571 14 6 -0.000016870 0.000001720 0.000004507 15 1 0.000000127 -0.000001818 -0.000003599 16 1 -0.000000040 0.000001782 0.000002453 17 1 -0.000005429 0.000002025 -0.000001295 18 1 0.000002139 -0.000001072 0.000002436 19 1 -0.000000520 0.000001887 0.000002959 20 1 0.000000144 -0.000001995 0.000000892 21 1 -0.000000442 -0.000001535 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022343 RMS 0.000005750 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 486.5552588034 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000019 0.000032 0.000055 Rot= 1.000000 -0.000021 -0.000003 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) = -626.034463255 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62984254D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17174 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16475 -0.80769 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62393 -0.57003 -0.51305 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45085 -0.43867 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37845 -0.37624 -0.36812 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34039 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06874 0.07179 0.07508 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10447 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13105 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15254 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17596 0.18213 0.19566 0.20328 0.20781 Alpha virt. eigenvalues -- 0.21182 0.21915 0.22979 0.23764 0.24739 Alpha virt. eigenvalues -- 0.25461 0.26352 0.27779 0.28770 0.29157 Alpha virt. eigenvalues -- 0.29820 0.30376 0.31741 0.33204 0.34118 Alpha virt. eigenvalues -- 0.34239 0.34806 0.35666 0.36667 0.38195 Alpha virt. eigenvalues -- 0.38778 0.39369 0.41731 0.42028 0.43337 Alpha virt. eigenvalues -- 0.44571 0.46485 0.46947 0.47241 0.48659 Alpha virt. eigenvalues -- 0.52114 0.53047 0.53803 0.54465 0.55798 Alpha virt. eigenvalues -- 0.56761 0.57595 0.59130 0.60158 0.61166 Alpha virt. eigenvalues -- 0.62024 0.62490 0.63761 0.64068 0.65540 Alpha virt. eigenvalues -- 0.66368 0.67394 0.67779 0.70183 0.71176 Alpha virt. eigenvalues -- 0.71528 0.72964 0.73700 0.74213 0.74969 Alpha virt. eigenvalues -- 0.75096 0.75298 0.77345 0.78784 0.81024 Alpha virt. eigenvalues -- 0.82273 0.84559 0.87344 0.89113 0.90702 Alpha virt. eigenvalues -- 0.91406 0.93589 0.95338 0.96954 1.01121 Alpha virt. eigenvalues -- 1.02388 1.04562 1.05735 1.07077 1.09985 Alpha virt. eigenvalues -- 1.12113 1.14538 1.17277 1.18948 1.20867 Alpha virt. eigenvalues -- 1.23247 1.23725 1.25499 1.27673 1.29230 Alpha virt. eigenvalues -- 1.30112 1.31256 1.31610 1.34061 1.38586 Alpha virt. eigenvalues -- 1.38828 1.39741 1.39985 1.41719 1.45638 Alpha virt. eigenvalues -- 1.47299 1.48576 1.49192 1.50192 1.52293 Alpha virt. eigenvalues -- 1.58020 1.66660 1.67306 1.69515 1.70865 Alpha virt. eigenvalues -- 1.72898 1.76227 1.79932 1.81836 1.83331 Alpha virt. eigenvalues -- 1.84401 1.85647 1.86235 1.88303 1.89853 Alpha virt. eigenvalues -- 1.92616 1.94736 1.96212 1.99009 2.01765 Alpha virt. eigenvalues -- 2.04226 2.07634 2.09457 2.13566 2.14752 Alpha virt. eigenvalues -- 2.16230 2.17671 2.21123 2.22207 2.23664 Alpha virt. eigenvalues -- 2.25212 2.26034 2.26536 2.28126 2.30196 Alpha virt. eigenvalues -- 2.32141 2.33042 2.35843 2.36210 2.37925 Alpha virt. eigenvalues -- 2.40354 2.41726 2.44512 2.44934 2.46965 Alpha virt. eigenvalues -- 2.52246 2.55814 2.56837 2.61354 2.64119 Alpha virt. eigenvalues -- 2.72533 2.74229 2.74766 2.77030 2.78311 Alpha virt. eigenvalues -- 2.80602 2.81585 2.82764 2.83658 2.85130 Alpha virt. eigenvalues -- 2.86577 2.89640 2.91885 2.99947 3.02741 Alpha virt. eigenvalues -- 3.11921 3.19995 3.21990 3.23078 3.25814 Alpha virt. eigenvalues -- 3.27571 3.28637 3.32016 3.34377 3.38600 Alpha virt. eigenvalues -- 3.38823 3.41037 3.44256 3.45024 3.45798 Alpha virt. eigenvalues -- 3.49117 3.51553 3.53076 3.55033 3.55876 Alpha virt. eigenvalues -- 3.56956 3.59731 3.61069 3.62672 3.63838 Alpha virt. eigenvalues -- 3.64852 3.66597 3.68746 3.74350 3.75843 Alpha virt. eigenvalues -- 3.79433 3.81487 3.86319 3.89831 3.92622 Alpha virt. eigenvalues -- 4.18863 4.19496 4.21264 4.22518 4.23407 Alpha virt. eigenvalues -- 4.27890 4.31308 4.39659 4.41818 4.42434 Alpha virt. eigenvalues -- 4.46297 5.98009 6.39847 6.43016 6.48868 Alpha virt. eigenvalues -- 9.10150 9.10414 9.22898 9.28037 9.46731 Alpha virt. eigenvalues -- 11.54142 11.68268 11.73872 23.84947 23.89965 Alpha virt. eigenvalues -- 23.96671 23.99110 24.01633 24.05148 66.89883 Alpha virt. eigenvalues -- 141.47697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565986 0.297857 0.092881 -0.119593 0.139318 -0.027210 2 Si 0.297857 11.496478 0.258819 -0.066958 -0.130590 -0.003170 3 C 0.092881 0.258819 5.710148 0.046536 -0.023586 0.011739 4 C -0.119593 -0.066958 0.046536 5.392301 0.110180 -0.037397 5 C 0.139318 -0.130590 -0.023586 0.110180 5.464583 0.412161 6 H -0.027210 -0.003170 0.011739 -0.037397 0.412161 0.606358 7 H -0.058429 0.025303 -0.015528 -0.032970 0.417712 -0.039859 8 H -0.000793 0.023637 -0.075852 0.468345 -0.076071 -0.008189 9 H 0.013364 0.002196 -0.017980 0.386632 -0.027487 -0.000988 10 H -0.010141 -0.016166 0.392656 -0.040152 0.015381 -0.000183 11 H -0.005397 -0.024359 0.394919 -0.029310 0.016654 -0.000180 12 F 0.034487 0.308588 0.027383 -0.020888 -0.021120 -0.000085 13 C -0.042777 0.287398 -0.027566 0.030042 -0.034285 -0.001345 14 C -0.019948 -0.043421 -0.017547 0.021445 0.033854 0.000587 15 H -0.002726 0.006699 -0.002727 -0.001653 -0.000436 0.000027 16 H 0.001404 -0.002504 0.000431 0.001055 -0.000645 -0.000002 17 H -0.002148 0.006374 0.000552 -0.004275 0.000614 0.000003 18 H -0.008943 -0.022818 -0.000575 -0.000526 0.000995 -0.000000 19 H 0.001388 -0.008313 -0.013250 -0.000729 -0.000777 0.000010 20 H 0.390957 -0.046018 -0.003163 0.014638 0.005557 -0.001837 21 H 0.397535 0.019562 -0.016255 0.021332 -0.085809 -0.011247 7 8 9 10 11 12 1 C -0.058429 -0.000793 0.013364 -0.010141 -0.005397 0.034487 2 Si 0.025303 0.023637 0.002196 -0.016166 -0.024359 0.308588 3 C -0.015528 -0.075852 -0.017980 0.392656 0.394919 0.027383 4 C -0.032970 0.468345 0.386632 -0.040152 -0.029310 -0.020888 5 C 0.417712 -0.076071 -0.027487 0.015381 0.016654 -0.021120 6 H -0.039859 -0.008189 -0.000988 -0.000183 -0.000180 -0.000085 7 H 0.592662 0.007950 -0.008215 0.000924 -0.000211 -0.000989 8 H 0.007950 0.600070 -0.039816 0.007415 -0.010781 -0.000140 9 H -0.008215 -0.039816 0.604876 -0.011748 -0.000579 -0.000025 10 H 0.000924 0.007415 -0.011748 0.561403 -0.030147 -0.002429 11 H -0.000211 -0.010781 -0.000579 -0.030147 0.572398 0.000762 12 F -0.000989 -0.000140 -0.000025 -0.002429 0.000762 9.230831 13 C 0.000002 -0.000981 -0.000663 -0.003024 0.007378 -0.063645 14 C -0.000451 -0.000223 -0.000053 0.003386 -0.006283 0.014922 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000867 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000406 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000993 20 H -0.009028 -0.000134 -0.000195 -0.000028 0.000028 -0.001213 21 H 0.007831 0.000598 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042777 -0.019948 -0.002726 0.001404 -0.002148 -0.008943 2 Si 0.287398 -0.043421 0.006699 -0.002504 0.006374 -0.022818 3 C -0.027566 -0.017547 -0.002727 0.000431 0.000552 -0.000575 4 C 0.030042 0.021445 -0.001653 0.001055 -0.004275 -0.000526 5 C -0.034285 0.033854 -0.000436 -0.000645 0.000614 0.000995 6 H -0.001345 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000223 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000663 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003024 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007378 -0.006283 0.000118 -0.000100 0.000867 -0.000055 12 F -0.063645 0.014922 -0.000052 -0.000153 -0.000047 -0.000406 13 C 5.911897 -0.214200 -0.056908 -0.007590 -0.063225 0.408053 14 C -0.214200 5.462802 0.426666 0.384183 0.430487 -0.037654 15 H -0.056908 0.426666 0.575587 -0.031036 -0.034848 -0.005464 16 H -0.007590 0.384183 -0.031036 0.579881 -0.031269 -0.007532 17 H -0.063225 0.430487 -0.034848 -0.031269 0.573400 0.007674 18 H 0.408053 -0.037654 -0.005464 -0.007532 0.007674 0.572365 19 H 0.393579 -0.035571 0.007522 -0.008084 -0.004807 -0.031818 20 H -0.000905 0.004177 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006384 -0.009376 0.002343 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001388 0.390957 0.397535 2 Si -0.008313 -0.046018 0.019562 3 C -0.013250 -0.003163 -0.016255 4 C -0.000729 0.014638 0.021332 5 C -0.000777 0.005557 -0.085809 6 H 0.000010 -0.001837 -0.011247 7 H 0.000005 -0.009028 0.007831 8 H 0.000038 -0.000134 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000993 -0.001213 0.000799 13 C 0.393579 -0.000905 0.006384 14 C -0.035571 0.004177 -0.009376 15 H 0.007522 -0.000064 0.002343 16 H -0.008084 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000161 18 H -0.031818 0.000080 0.000775 19 H 0.571026 -0.000091 -0.000057 20 H -0.000091 0.559578 -0.031296 21 H -0.000057 -0.031296 0.580949 Mulliken charges: 1 1 C -0.637073 2 Si 1.631408 3 C -0.722034 4 C -0.138055 5 C -0.216202 6 H 0.100808 7 H 0.113271 8 H 0.104823 9 H 0.100744 10 H 0.133016 11 H 0.113671 12 F -0.507573 13 C -0.527620 14 C -0.397782 15 H 0.117016 16 H 0.122049 17 H 0.120325 18 H 0.125874 19 H 0.128138 20 H 0.118978 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401874 2 Si 1.631408 3 C -0.475348 4 C 0.067512 5 C -0.002123 12 F -0.507573 13 C -0.273608 14 C -0.038393 APT charges: 1 1 C -0.291475 2 Si 1.590031 3 C -0.290670 4 C 0.115980 5 C 0.116900 6 H -0.057644 7 H -0.039675 8 H -0.043268 9 H -0.053954 10 H -0.016342 11 H -0.003292 12 F -0.713644 13 C -0.273295 14 C 0.085306 15 H -0.014448 16 H -0.033151 17 H -0.014744 18 H -0.021475 19 H -0.022438 20 H -0.010544 21 H -0.008157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310176 2 Si 1.590031 3 C -0.310304 4 C 0.018758 5 C 0.019581 12 F -0.713644 13 C -0.317208 14 C 0.022962 Electronic spatial extent (au): = 1261.4235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1601 Y= -1.8899 Z= 0.2197 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2432 YY= -63.3073 ZZ= -57.1683 XY= 0.9058 XZ= -0.1737 YZ= 0.5849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6630 YY= -4.4010 ZZ= 1.7380 XY= 0.9058 XZ= -0.1737 YZ= 0.5849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6170 YYY= 2.5878 ZZZ= -1.9660 XYY= 1.7657 XXY= 7.1097 XXZ= -1.6401 XZZ= -2.3500 YZZ= 6.5628 YYZ= 1.9275 XYZ= -1.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5876 YYYY= -476.9616 ZZZZ= -333.2160 XXXY= -3.1541 XXXZ= -3.0440 YYYX= -1.3641 YYYZ= 0.3017 ZZZX= 1.0677 ZZZY= -3.2735 XXYY= -232.5244 XXZZ= -211.1495 YYZZ= -123.8164 XXYZ= -2.3961 YYXZ= 1.2883 ZZXY= -1.2959 N-N= 4.865552588034D+02 E-N=-2.449413639042D+03 KE= 6.240373101511D+02 Exact polarizability: 102.755 -1.183 85.438 0.204 0.951 86.926 Approx polarizability: 131.165 -1.747 123.901 0.038 -0.095 124.107 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 -0.000000514 -0.000000504 0.000002241 2 14 -0.000007339 0.000005442 0.000011539 3 6 -0.000016878 -0.000010343 0.000002403 4 6 -0.000008166 -0.000001416 0.000000630 5 6 -0.000002371 0.000008933 -0.000006945 6 1 0.000000694 0.000000492 -0.000001444 7 1 -0.000001184 0.000000504 -0.000000587 8 1 -0.000000208 0.000000315 -0.000000636 9 1 -0.000001056 0.000000824 -0.000001173 10 1 -0.000002220 -0.000000146 -0.000000246 11 1 -0.000002106 0.000000458 0.000001444 12 9 0.000022589 0.000004098 0.000014330 13 6 -0.000002958 0.000000701 -0.000009649 14 6 0.000016252 -0.000004101 -0.000006748 15 1 -0.000001397 0.000000425 -0.000001149 16 1 0.000003106 -0.000001627 -0.000004603 17 1 0.000003935 0.000001304 0.000001237 18 1 -0.000001668 -0.000001075 -0.000001057 19 1 0.000000869 -0.000000167 -0.000000600 20 1 -0.000000016 -0.000002056 0.000001430 21 1 0.000000636 -0.000002059 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022589 RMS 0.000005742 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 486.5986986312 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000014 -0.000029 0.000049 Rot= 1.000000 -0.000020 -0.000009 -0.000014 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) = -626.034463244 A.U. after 7 cycles NFock= 7 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 0.63001766D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64784 -10.17173 -10.17084 -10.17076 Alpha occ. eigenvalues -- -10.16100 -10.15276 -10.15255 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16477 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65124 -0.62394 -0.57002 -0.51307 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45087 -0.43871 -0.43134 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35471 -0.34038 -0.33043 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04939 0.05361 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10448 0.10895 0.12182 Alpha virt. eigenvalues -- 0.12251 0.12926 0.13103 0.13628 0.14212 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15255 0.16144 0.17424 Alpha virt. eigenvalues -- 0.17601 0.18218 0.19565 0.20334 0.20784 Alpha virt. eigenvalues -- 0.21186 0.21916 0.22977 0.23761 0.24737 Alpha virt. eigenvalues -- 0.25466 0.26356 0.27778 0.28772 0.29158 Alpha virt. eigenvalues -- 0.29819 0.30380 0.31742 0.33206 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34814 0.35667 0.36649 0.38195 Alpha virt. eigenvalues -- 0.38782 0.39360 0.41730 0.42023 0.43334 Alpha virt. eigenvalues -- 0.44563 0.46490 0.46954 0.47246 0.48664 Alpha virt. eigenvalues -- 0.52117 0.53049 0.53801 0.54469 0.55803 Alpha virt. eigenvalues -- 0.56763 0.57605 0.59135 0.60166 0.61158 Alpha virt. eigenvalues -- 0.62015 0.62498 0.63775 0.64073 0.65550 Alpha virt. eigenvalues -- 0.66379 0.67395 0.67778 0.70186 0.71178 Alpha virt. eigenvalues -- 0.71521 0.72965 0.73694 0.74222 0.74966 Alpha virt. eigenvalues -- 0.75097 0.75304 0.77355 0.78802 0.81025 Alpha virt. eigenvalues -- 0.82263 0.84553 0.87338 0.89117 0.90713 Alpha virt. eigenvalues -- 0.91398 0.93603 0.95354 0.96963 1.01118 Alpha virt. eigenvalues -- 1.02402 1.04573 1.05722 1.07076 1.09979 Alpha virt. eigenvalues -- 1.12119 1.14544 1.17278 1.18955 1.20848 Alpha virt. eigenvalues -- 1.23266 1.23722 1.25512 1.27673 1.29225 Alpha virt. eigenvalues -- 1.30106 1.31256 1.31623 1.34060 1.38592 Alpha virt. eigenvalues -- 1.38841 1.39740 1.39981 1.41721 1.45631 Alpha virt. eigenvalues -- 1.47304 1.48587 1.49189 1.50201 1.52314 Alpha virt. eigenvalues -- 1.58041 1.66666 1.67313 1.69514 1.70854 Alpha virt. eigenvalues -- 1.72893 1.76196 1.79940 1.81850 1.83334 Alpha virt. eigenvalues -- 1.84411 1.85639 1.86237 1.88307 1.89855 Alpha virt. eigenvalues -- 1.92637 1.94771 1.96201 1.99006 2.01778 Alpha virt. eigenvalues -- 2.04206 2.07648 2.09459 2.13575 2.14759 Alpha virt. eigenvalues -- 2.16226 2.17684 2.21140 2.22212 2.23661 Alpha virt. eigenvalues -- 2.25213 2.26059 2.26546 2.28144 2.30210 Alpha virt. eigenvalues -- 2.32140 2.33039 2.35849 2.36209 2.37941 Alpha virt. eigenvalues -- 2.40362 2.41736 2.44519 2.44942 2.46969 Alpha virt. eigenvalues -- 2.52250 2.55819 2.56853 2.61349 2.64127 Alpha virt. eigenvalues -- 2.72552 2.74236 2.74768 2.77039 2.78317 Alpha virt. eigenvalues -- 2.80606 2.81585 2.82774 2.83657 2.85143 Alpha virt. eigenvalues -- 2.86576 2.89638 2.91895 2.99944 3.02748 Alpha virt. eigenvalues -- 3.11917 3.20000 3.21989 3.23077 3.25837 Alpha virt. eigenvalues -- 3.27576 3.28615 3.32040 3.34372 3.38618 Alpha virt. eigenvalues -- 3.38834 3.41034 3.44261 3.45018 3.45808 Alpha virt. eigenvalues -- 3.49130 3.51562 3.53067 3.55037 3.55891 Alpha virt. eigenvalues -- 3.56937 3.59738 3.61079 3.62668 3.63849 Alpha virt. eigenvalues -- 3.64852 3.66596 3.68756 3.74365 3.75852 Alpha virt. eigenvalues -- 3.79428 3.81492 3.86293 3.89829 3.92630 Alpha virt. eigenvalues -- 4.18863 4.19506 4.21256 4.22513 4.23414 Alpha virt. eigenvalues -- 4.27889 4.31320 4.39654 4.41815 4.42437 Alpha virt. eigenvalues -- 4.46298 5.98016 6.39846 6.43013 6.48871 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22904 9.28025 9.46736 Alpha virt. eigenvalues -- 11.54151 11.68334 11.73865 23.84950 23.89962 Alpha virt. eigenvalues -- 23.96673 23.99110 24.01636 24.05154 66.89880 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565823 0.297986 0.092970 -0.119578 0.138989 -0.027223 2 Si 0.297986 11.496577 0.258804 -0.067387 -0.130554 -0.003168 3 C 0.092970 0.258804 5.709993 0.046239 -0.023243 0.011739 4 C -0.119578 -0.067387 0.046239 5.393640 0.109648 -0.037412 5 C 0.138989 -0.130554 -0.023243 0.109648 5.465352 0.412185 6 H -0.027223 -0.003168 0.011739 -0.037412 0.412185 0.606363 7 H -0.058440 0.025320 -0.015551 -0.032893 0.417664 -0.039860 8 H -0.000707 0.023596 -0.075828 0.468468 -0.076260 -0.008190 9 H 0.013397 0.002215 -0.018005 0.386588 -0.027484 -0.000986 10 H -0.010099 -0.016249 0.392686 -0.040031 0.015319 -0.000184 11 H -0.005399 -0.024291 0.394880 -0.029380 0.016699 -0.000180 12 F 0.034441 0.308765 0.027441 -0.021064 -0.021022 -0.000085 13 C -0.043090 0.287670 -0.027587 0.029822 -0.033862 -0.001344 14 C -0.019955 -0.043672 -0.017634 0.021613 0.033638 0.000584 15 H -0.002743 0.006768 -0.002704 -0.001674 -0.000448 0.000027 16 H 0.001409 -0.002546 0.000437 0.001056 -0.000641 -0.000002 17 H -0.002135 0.006472 0.000523 -0.004273 0.000590 0.000003 18 H -0.008934 -0.022779 -0.000579 -0.000520 0.000965 -0.000000 19 H 0.001396 -0.008269 -0.013237 -0.000741 -0.000779 0.000010 20 H 0.390946 -0.046030 -0.003179 0.014660 0.005602 -0.001851 21 H 0.397561 0.019676 -0.016273 0.021327 -0.085862 -0.011232 7 8 9 10 11 12 1 C -0.058440 -0.000707 0.013397 -0.010099 -0.005399 0.034441 2 Si 0.025320 0.023596 0.002215 -0.016249 -0.024291 0.308765 3 C -0.015551 -0.075828 -0.018005 0.392686 0.394880 0.027441 4 C -0.032893 0.468468 0.386588 -0.040031 -0.029380 -0.021064 5 C 0.417664 -0.076260 -0.027484 0.015319 0.016699 -0.021022 6 H -0.039860 -0.008190 -0.000986 -0.000184 -0.000180 -0.000085 7 H 0.592602 0.007950 -0.008212 0.000920 -0.000213 -0.000997 8 H 0.007950 0.600078 -0.039820 0.007412 -0.010809 -0.000141 9 H -0.008212 -0.039820 0.604890 -0.011759 -0.000563 -0.000025 10 H 0.000920 0.007412 -0.011759 0.561404 -0.030162 -0.002443 11 H -0.000213 -0.010809 -0.000563 -0.030162 0.572522 0.000766 12 F -0.000997 -0.000141 -0.000025 -0.002443 0.000766 9.230634 13 C 0.000000 -0.000972 -0.000660 -0.003010 0.007330 -0.063441 14 C -0.000450 -0.000215 -0.000057 0.003401 -0.006293 0.014746 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000143 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000405 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000993 20 H -0.009010 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007833 0.000598 -0.000095 -0.000172 -0.000107 0.000800 13 14 15 16 17 18 1 C -0.043090 -0.019955 -0.002743 0.001409 -0.002135 -0.008934 2 Si 0.287670 -0.043672 0.006768 -0.002546 0.006472 -0.022779 3 C -0.027587 -0.017634 -0.002704 0.000437 0.000523 -0.000579 4 C 0.029822 0.021613 -0.001674 0.001056 -0.004273 -0.000520 5 C -0.033862 0.033638 -0.000448 -0.000641 0.000590 0.000965 6 H -0.001344 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000972 -0.000215 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003010 0.003401 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007330 -0.006293 0.000119 -0.000100 0.000879 -0.000055 12 F -0.063441 0.014746 -0.000052 -0.000152 -0.000047 -0.000405 13 C 5.909729 -0.211998 -0.056993 -0.007549 -0.063261 0.408168 14 C -0.211998 5.460640 0.426722 0.384159 0.430493 -0.037737 15 H -0.056993 0.426722 0.575558 -0.031024 -0.034851 -0.005459 16 H -0.007549 0.384159 -0.031024 0.579847 -0.031259 -0.007524 17 H -0.063261 0.430493 -0.034851 -0.031259 0.573355 0.007670 18 H 0.408168 -0.037737 -0.005459 -0.007524 0.007670 0.572348 19 H 0.393536 -0.035539 0.007519 -0.008074 -0.004809 -0.031823 20 H -0.000903 0.004188 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006300 -0.009347 0.002359 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001396 0.390946 0.397561 2 Si -0.008269 -0.046030 0.019676 3 C -0.013237 -0.003179 -0.016273 4 C -0.000741 0.014660 0.021327 5 C -0.000779 0.005602 -0.085862 6 H 0.000010 -0.001851 -0.011232 7 H 0.000005 -0.009010 0.007833 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000107 12 F 0.000993 -0.001223 0.000800 13 C 0.393536 -0.000903 0.006300 14 C -0.035539 0.004188 -0.009347 15 H 0.007519 -0.000064 0.002359 16 H -0.008074 -0.000002 -0.000078 17 H -0.004809 -0.000017 0.000161 18 H -0.031823 0.000081 0.000775 19 H 0.571051 -0.000090 -0.000058 20 H -0.000090 0.559582 -0.031302 21 H -0.000058 -0.031302 0.580993 Mulliken charges: 1 1 C -0.636616 2 Si 1.631099 3 C -0.721890 4 C -0.138107 5 C -0.216495 6 H 0.100807 7 H 0.113310 8 H 0.104833 9 H 0.100738 10 H 0.132984 11 H 0.113617 12 F -0.507489 13 C -0.527884 14 C -0.397284 15 H 0.117009 16 H 0.122050 17 H 0.120327 18 H 0.125833 19 H 0.128074 20 H 0.118942 21 H 0.116142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401532 2 Si 1.631099 3 C -0.475289 4 C 0.067464 5 C -0.002378 12 F -0.507489 13 C -0.273976 14 C -0.037898 APT charges: 1 1 C -0.291465 2 Si 1.590056 3 C -0.290680 4 C 0.116017 5 C 0.116853 6 H -0.057656 7 H -0.039644 8 H -0.043277 9 H -0.053960 10 H -0.016319 11 H -0.003299 12 F -0.713603 13 C -0.273433 14 C 0.085096 15 H -0.014395 16 H -0.033122 17 H -0.014698 18 H -0.021411 19 H -0.022376 20 H -0.010532 21 H -0.008154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310150 2 Si 1.590056 3 C -0.310298 4 C 0.018781 5 C 0.019553 12 F -0.713603 13 C -0.317220 14 C 0.022881 Electronic spatial extent (au): = 1260.9654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -1.8897 Z= 0.2196 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2419 YY= -63.3067 ZZ= -57.1687 XY= 0.9016 XZ= -0.1731 YZ= 0.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4009 ZZ= 1.7371 XY= 0.9016 XZ= -0.1731 YZ= 0.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6069 YYY= 2.5912 ZZZ= -1.9638 XYY= 1.7505 XXY= 7.1102 XXZ= -1.6391 XZZ= -2.3445 YZZ= 6.5705 YYZ= 1.9269 XYZ= -1.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8931 YYYY= -477.0210 ZZZZ= -333.2196 XXXY= -3.1476 XXXZ= -3.0432 YYYX= -1.3907 YYYZ= 0.2913 ZZZX= 1.0618 ZZZY= -3.2831 XXYY= -232.3951 XXZZ= -211.0220 YYZZ= -123.8310 XXYZ= -2.4038 YYXZ= 1.2893 ZZXY= -1.2976 N-N= 4.865986986312D+02 E-N=-2.449500670981D+03 KE= 6.240376052928D+02 Exact polarizability: 102.744 -1.179 85.438 0.205 0.952 86.920 Approx polarizability: 131.158 -1.739 123.906 0.038 -0.096 124.103 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 0.000017676 0.000010954 0.000001457 2 14 0.000009095 -0.000005239 0.000012311 3 6 0.000003149 0.000001993 0.000002644 4 6 -0.000002560 -0.000006460 0.000000701 5 6 0.000011030 -0.000000455 -0.000006673 6 1 0.000001090 -0.000001146 -0.000001119 7 1 0.000001182 -0.000000939 -0.000000614 8 1 -0.000001035 0.000000415 -0.000000753 9 1 -0.000000851 -0.000000674 -0.000000939 10 1 0.000000654 0.000001918 0.000001473 11 1 0.000000055 0.000002635 -0.000000476 12 9 -0.000022849 -0.000002770 0.000014641 13 6 0.000002231 -0.000002527 -0.000010227 14 6 -0.000018778 0.000000345 -0.000005661 15 1 -0.000006072 0.000000450 -0.000001463 16 1 -0.000000180 0.000001264 -0.000005306 17 1 0.000000207 0.000000124 0.000001341 18 1 -0.000000581 -0.000000152 -0.000001433 19 1 0.000002208 0.000000290 -0.000000742 20 1 0.000002202 -0.000000246 -0.000000168 21 1 0.000002126 0.000000219 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022849 RMS 0.000006029 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 486.5594971259 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000014 0.000029 -0.000049 Rot= 1.000000 0.000020 0.000009 0.000014 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) = -626.034463201 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.62948988D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17174 -10.17087 -10.17074 Alpha occ. eigenvalues -- -10.16099 -10.15280 -10.15255 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16474 -0.80771 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51305 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45083 -0.43867 -0.43130 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37844 -0.37624 -0.36811 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34038 -0.33046 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07508 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10444 0.10901 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13108 0.13630 0.14207 Alpha virt. eigenvalues -- 0.14390 0.14940 0.15256 0.16147 0.17423 Alpha virt. eigenvalues -- 0.17591 0.18212 0.19566 0.20336 0.20772 Alpha virt. eigenvalues -- 0.21178 0.21915 0.22982 0.23771 0.24741 Alpha virt. eigenvalues -- 0.25460 0.26353 0.27777 0.28759 0.29162 Alpha virt. eigenvalues -- 0.29828 0.30374 0.31740 0.33205 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34825 0.35664 0.36670 0.38199 Alpha virt. eigenvalues -- 0.38770 0.39370 0.41735 0.42022 0.43339 Alpha virt. eigenvalues -- 0.44571 0.46481 0.46948 0.47238 0.48659 Alpha virt. eigenvalues -- 0.52120 0.53030 0.53802 0.54479 0.55803 Alpha virt. eigenvalues -- 0.56756 0.57601 0.59137 0.60156 0.61176 Alpha virt. eigenvalues -- 0.62016 0.62492 0.63755 0.64068 0.65536 Alpha virt. eigenvalues -- 0.66364 0.67396 0.67777 0.70188 0.71178 Alpha virt. eigenvalues -- 0.71526 0.72964 0.73696 0.74207 0.74965 Alpha virt. eigenvalues -- 0.75105 0.75302 0.77348 0.78784 0.81015 Alpha virt. eigenvalues -- 0.82271 0.84565 0.87350 0.89132 0.90697 Alpha virt. eigenvalues -- 0.91390 0.93581 0.95338 0.96950 1.01136 Alpha virt. eigenvalues -- 1.02389 1.04577 1.05717 1.07078 1.09986 Alpha virt. eigenvalues -- 1.12120 1.14529 1.17288 1.18963 1.20864 Alpha virt. eigenvalues -- 1.23244 1.23719 1.25506 1.27676 1.29230 Alpha virt. eigenvalues -- 1.30105 1.31260 1.31615 1.34046 1.38577 Alpha virt. eigenvalues -- 1.38828 1.39741 1.39990 1.41719 1.45648 Alpha virt. eigenvalues -- 1.47305 1.48569 1.49190 1.50195 1.52291 Alpha virt. eigenvalues -- 1.58020 1.66657 1.67320 1.69520 1.70859 Alpha virt. eigenvalues -- 1.72902 1.76227 1.79936 1.81835 1.83331 Alpha virt. eigenvalues -- 1.84393 1.85636 1.86240 1.88305 1.89867 Alpha virt. eigenvalues -- 1.92614 1.94729 1.96212 1.99013 2.01771 Alpha virt. eigenvalues -- 2.04222 2.07628 2.09458 2.13567 2.14765 Alpha virt. eigenvalues -- 2.16221 2.17668 2.21130 2.22206 2.23663 Alpha virt. eigenvalues -- 2.25207 2.26037 2.26547 2.28115 2.30188 Alpha virt. eigenvalues -- 2.32143 2.33029 2.35842 2.36216 2.37924 Alpha virt. eigenvalues -- 2.40352 2.41722 2.44518 2.44932 2.46956 Alpha virt. eigenvalues -- 2.52251 2.55825 2.56853 2.61367 2.64118 Alpha virt. eigenvalues -- 2.72539 2.74233 2.74756 2.77014 2.78310 Alpha virt. eigenvalues -- 2.80600 2.81588 2.82764 2.83677 2.85113 Alpha virt. eigenvalues -- 2.86575 2.89637 2.91916 2.99955 3.02744 Alpha virt. eigenvalues -- 3.11918 3.19997 3.21982 3.23079 3.25846 Alpha virt. eigenvalues -- 3.27570 3.28646 3.31993 3.34381 3.38606 Alpha virt. eigenvalues -- 3.38825 3.41052 3.44262 3.45027 3.45808 Alpha virt. eigenvalues -- 3.49122 3.51535 3.53057 3.55022 3.55874 Alpha virt. eigenvalues -- 3.56964 3.59732 3.61069 3.62668 3.63838 Alpha virt. eigenvalues -- 3.64867 3.66607 3.68750 3.74351 3.75845 Alpha virt. eigenvalues -- 3.79427 3.81480 3.86309 3.89825 3.92631 Alpha virt. eigenvalues -- 4.18867 4.19496 4.21268 4.22519 4.23412 Alpha virt. eigenvalues -- 4.27886 4.31303 4.39663 4.41819 4.42439 Alpha virt. eigenvalues -- 4.46289 5.98010 6.39846 6.43018 6.48869 Alpha virt. eigenvalues -- 9.10150 9.10415 9.22899 9.28038 9.46731 Alpha virt. eigenvalues -- 11.54141 11.68273 11.73873 23.84948 23.89965 Alpha virt. eigenvalues -- 23.96670 23.99103 24.01635 24.05157 66.89884 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565688 0.298075 0.093188 -0.119680 0.139432 -0.027209 2 Si 0.298075 11.496070 0.258513 -0.067087 -0.130175 -0.003132 3 C 0.093188 0.258513 5.710391 0.046424 -0.023581 0.011730 4 C -0.119680 -0.067087 0.046424 5.392391 0.110395 -0.037365 5 C 0.139432 -0.130175 -0.023581 0.110395 5.463602 0.412095 6 H -0.027209 -0.003132 0.011730 -0.037365 0.412095 0.606352 7 H -0.058449 0.025300 -0.015553 -0.032972 0.417772 -0.039853 8 H -0.000848 0.023635 -0.075833 0.468355 -0.076035 -0.008178 9 H 0.013348 0.002182 -0.017993 0.386627 -0.027434 -0.000995 10 H -0.010152 -0.016138 0.392642 -0.040066 0.015326 -0.000183 11 H -0.005425 -0.024257 0.394871 -0.029354 0.016690 -0.000181 12 F 0.034457 0.308661 0.027500 -0.020933 -0.021162 -0.000085 13 C -0.042468 0.287133 -0.027812 0.030113 -0.034346 -0.001343 14 C -0.020139 -0.043193 -0.017374 0.021457 0.033791 0.000583 15 H -0.002723 0.006634 -0.002697 -0.001678 -0.000412 0.000026 16 H 0.001404 -0.002518 0.000429 0.001059 -0.000644 -0.000002 17 H -0.002170 0.006453 0.000570 -0.004292 0.000609 0.000003 18 H -0.008917 -0.022846 -0.000546 -0.000526 0.000976 -0.000000 19 H 0.001372 -0.008262 -0.013302 -0.000728 -0.000769 0.000011 20 H 0.390994 -0.046039 -0.003182 0.014640 0.005551 -0.001838 21 H 0.397614 0.019419 -0.016245 0.021345 -0.085783 -0.011242 7 8 9 10 11 12 1 C -0.058449 -0.000848 0.013348 -0.010152 -0.005425 0.034457 2 Si 0.025300 0.023635 0.002182 -0.016138 -0.024257 0.308661 3 C -0.015553 -0.075833 -0.017993 0.392642 0.394871 0.027500 4 C -0.032972 0.468355 0.386627 -0.040066 -0.029354 -0.020933 5 C 0.417772 -0.076035 -0.027434 0.015326 0.016690 -0.021162 6 H -0.039853 -0.008178 -0.000995 -0.000183 -0.000181 -0.000085 7 H 0.592624 0.007950 -0.008207 0.000924 -0.000211 -0.000991 8 H 0.007950 0.600052 -0.039815 0.007414 -0.010775 -0.000140 9 H -0.008207 -0.039815 0.604877 -0.011745 -0.000581 -0.000025 10 H 0.000924 0.007414 -0.011745 0.561397 -0.030144 -0.002427 11 H -0.000211 -0.010775 -0.000581 -0.030144 0.572442 0.000759 12 F -0.000991 -0.000140 -0.000025 -0.002427 0.000759 9.230826 13 C 0.000003 -0.000996 -0.000660 -0.003032 0.007342 -0.063683 14 C -0.000449 -0.000207 -0.000058 0.003390 -0.006295 0.014917 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000981 20 H -0.009024 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007827 0.000596 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042468 -0.020139 -0.002723 0.001404 -0.002170 -0.008917 2 Si 0.287133 -0.043193 0.006634 -0.002518 0.006453 -0.022846 3 C -0.027812 -0.017374 -0.002697 0.000429 0.000570 -0.000546 4 C 0.030113 0.021457 -0.001678 0.001059 -0.004292 -0.000526 5 C -0.034346 0.033791 -0.000412 -0.000644 0.000609 0.000976 6 H -0.001343 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000996 -0.000207 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003390 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007342 -0.006295 0.000118 -0.000100 0.000874 -0.000055 12 F -0.063683 0.014917 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.911805 -0.214011 -0.056894 -0.007601 -0.063270 0.408204 14 C -0.214011 5.462618 0.426761 0.384216 0.430402 -0.037784 15 H -0.056894 0.426761 0.575470 -0.031031 -0.034845 -0.005496 16 H -0.007601 0.384216 -0.031031 0.579880 -0.031279 -0.007494 17 H -0.063270 0.430402 -0.034845 -0.031279 0.573478 0.007675 18 H 0.408204 -0.037784 -0.005496 -0.007494 0.007675 0.572323 19 H 0.393481 -0.035500 0.007519 -0.008124 -0.004771 -0.031816 20 H -0.000889 0.004162 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006409 -0.009333 0.002316 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001372 0.390994 0.397614 2 Si -0.008262 -0.046039 0.019419 3 C -0.013302 -0.003182 -0.016245 4 C -0.000728 0.014640 0.021345 5 C -0.000769 0.005551 -0.085783 6 H 0.000011 -0.001838 -0.011242 7 H 0.000005 -0.009024 0.007827 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000106 12 F 0.000981 -0.001219 0.000803 13 C 0.393481 -0.000889 0.006409 14 C -0.035500 0.004162 -0.009333 15 H 0.007519 -0.000064 0.002316 16 H -0.008124 -0.000002 -0.000077 17 H -0.004771 -0.000017 0.000161 18 H -0.031816 0.000079 0.000771 19 H 0.571050 -0.000090 -0.000058 20 H -0.000090 0.559573 -0.031300 21 H -0.000058 -0.031300 0.580858 Mulliken charges: 1 1 C -0.637393 2 Si 1.631574 3 C -0.722140 4 C -0.138126 5 C -0.215898 6 H 0.100805 7 H 0.113280 8 H 0.104816 9 H 0.100737 10 H 0.132985 11 H 0.113643 12 F -0.507597 13 C -0.527486 14 C -0.397953 15 H 0.117112 16 H 0.122045 17 H 0.120282 18 H 0.125865 19 H 0.128163 20 H 0.118995 21 H 0.116292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402106 2 Si 1.631574 3 C -0.475511 4 C 0.067426 5 C -0.001814 12 F -0.507597 13 C -0.273459 14 C -0.038514 APT charges: 1 1 C -0.291399 2 Si 1.590031 3 C -0.290737 4 C 0.115986 5 C 0.116839 6 H -0.057639 7 H -0.039652 8 H -0.043257 9 H -0.053959 10 H -0.016326 11 H -0.003331 12 F -0.713637 13 C -0.273283 14 C 0.085314 15 H -0.014456 16 H -0.033150 17 H -0.014743 18 H -0.021439 19 H -0.022480 20 H -0.010557 21 H -0.008125 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310080 2 Si 1.590031 3 C -0.310394 4 C 0.018769 5 C 0.019548 12 F -0.713637 13 C -0.317203 14 C 0.022965 Electronic spatial extent (au): = 1261.4010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1600 Y= -1.8899 Z= 0.2198 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2425 YY= -63.3081 ZZ= -57.1679 XY= 0.9055 XZ= -0.1730 YZ= 0.5823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4019 ZZ= 1.7383 XY= 0.9055 XZ= -0.1730 YZ= 0.5823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6159 YYY= 2.5896 ZZZ= -1.9425 XYY= 1.7655 XXY= 7.1070 XXZ= -1.6386 XZZ= -2.3475 YZZ= 6.5641 YYZ= 1.9296 XYZ= -1.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5978 YYYY= -477.0329 ZZZZ= -333.1111 XXXY= -3.2000 XXXZ= -3.1358 YYYX= -1.4014 YYYZ= 0.1848 ZZZX= 0.9287 ZZZY= -3.4117 XXYY= -232.5326 XXZZ= -211.1300 YYZZ= -123.8101 XXYZ= -2.4156 YYXZ= 1.2432 ZZXY= -1.3115 N-N= 4.865594971259D+02 E-N=-2.449422065181D+03 KE= 6.240373099929D+02 Exact polarizability: 102.757 -1.180 85.441 0.219 0.959 86.921 Approx polarizability: 131.167 -1.745 123.903 0.051 -0.087 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017512 -0.000013615 0.000000103 2 14 -0.000009259 0.000005439 -0.000010482 3 6 -0.000003245 0.000000811 -0.000002372 4 6 0.000002550 0.000007685 -0.000001865 5 6 -0.000011101 -0.000000993 0.000006486 6 1 -0.000000973 -0.000001487 -0.000000092 7 1 -0.000001178 -0.000000148 0.000002382 8 1 0.000001091 0.000000531 -0.000002557 9 1 0.000000424 0.000002971 -0.000000606 10 1 -0.000000840 0.000001848 0.000000231 11 1 -0.000000151 0.000001482 -0.000000275 12 9 0.000023082 0.000003073 -0.000009596 13 6 -0.000002835 0.000003153 0.000011719 14 6 0.000018207 -0.000002953 0.000004696 15 1 0.000004347 -0.000000795 -0.000004703 16 1 0.000003607 -0.000001113 0.000002888 17 1 -0.000001740 0.000002331 -0.000001901 18 1 0.000001159 -0.000001699 0.000002768 19 1 -0.000001834 0.000001042 0.000003309 20 1 -0.000002169 -0.000004252 0.000002047 21 1 -0.000001631 -0.000003311 -0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023082 RMS 0.000006048 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 486.5727998947 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000010 -0.000008 0.000026 Rot= 1.000000 -0.000030 0.000011 -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) = -626.034463105 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 0.63064379D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17172 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15280 -10.15253 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80768 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62394 -0.57002 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46860 -0.45084 -0.43870 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37844 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34039 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07509 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10448 0.10901 0.12178 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13101 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14389 0.14940 0.15257 0.16146 0.17421 Alpha virt. eigenvalues -- 0.17592 0.18218 0.19565 0.20345 0.20776 Alpha virt. eigenvalues -- 0.21181 0.21915 0.22980 0.23770 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26356 0.27784 0.28759 0.29162 Alpha virt. eigenvalues -- 0.29821 0.30379 0.31739 0.33209 0.34111 Alpha virt. eigenvalues -- 0.34234 0.34824 0.35664 0.36657 0.38195 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41735 0.42017 0.43343 Alpha virt. eigenvalues -- 0.44571 0.46479 0.46948 0.47245 0.48661 Alpha virt. eigenvalues -- 0.52113 0.53028 0.53793 0.54481 0.55801 Alpha virt. eigenvalues -- 0.56754 0.57600 0.59145 0.60153 0.61154 Alpha virt. eigenvalues -- 0.62027 0.62489 0.63764 0.64071 0.65541 Alpha virt. eigenvalues -- 0.66379 0.67398 0.67779 0.70184 0.71181 Alpha virt. eigenvalues -- 0.71522 0.72956 0.73691 0.74218 0.74955 Alpha virt. eigenvalues -- 0.75098 0.75304 0.77346 0.78802 0.81018 Alpha virt. eigenvalues -- 0.82263 0.84556 0.87346 0.89134 0.90709 Alpha virt. eigenvalues -- 0.91388 0.93596 0.95358 0.96969 1.01126 Alpha virt. eigenvalues -- 1.02395 1.04573 1.05696 1.07074 1.09972 Alpha virt. eigenvalues -- 1.12122 1.14532 1.17280 1.18970 1.20850 Alpha virt. eigenvalues -- 1.23243 1.23715 1.25510 1.27674 1.29223 Alpha virt. eigenvalues -- 1.30114 1.31255 1.31620 1.34069 1.38595 Alpha virt. eigenvalues -- 1.38836 1.39744 1.39983 1.41718 1.45642 Alpha virt. eigenvalues -- 1.47312 1.48559 1.49188 1.50194 1.52309 Alpha virt. eigenvalues -- 1.58030 1.66669 1.67306 1.69522 1.70834 Alpha virt. eigenvalues -- 1.72895 1.76206 1.79939 1.81847 1.83336 Alpha virt. eigenvalues -- 1.84395 1.85639 1.86248 1.88302 1.89851 Alpha virt. eigenvalues -- 1.92617 1.94734 1.96214 1.99014 2.01767 Alpha virt. eigenvalues -- 2.04206 2.07653 2.09455 2.13573 2.14765 Alpha virt. eigenvalues -- 2.16213 2.17680 2.21130 2.22214 2.23655 Alpha virt. eigenvalues -- 2.25210 2.26045 2.26538 2.28137 2.30200 Alpha virt. eigenvalues -- 2.32151 2.33031 2.35839 2.36217 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41734 2.44521 2.44915 2.46949 Alpha virt. eigenvalues -- 2.52231 2.55808 2.56852 2.61353 2.64119 Alpha virt. eigenvalues -- 2.72546 2.74241 2.74772 2.77018 2.78311 Alpha virt. eigenvalues -- 2.80608 2.81586 2.82770 2.83671 2.85117 Alpha virt. eigenvalues -- 2.86575 2.89631 2.91905 2.99941 3.02746 Alpha virt. eigenvalues -- 3.11917 3.19990 3.21967 3.23081 3.25869 Alpha virt. eigenvalues -- 3.27533 3.28612 3.31996 3.34374 3.38602 Alpha virt. eigenvalues -- 3.38829 3.41066 3.44255 3.44997 3.45797 Alpha virt. eigenvalues -- 3.49133 3.51533 3.53057 3.55050 3.55894 Alpha virt. eigenvalues -- 3.56944 3.59744 3.61081 3.62674 3.63828 Alpha virt. eigenvalues -- 3.64858 3.66604 3.68748 3.74358 3.75845 Alpha virt. eigenvalues -- 3.79433 3.81512 3.86290 3.89836 3.92622 Alpha virt. eigenvalues -- 4.18859 4.19495 4.21258 4.22515 4.23417 Alpha virt. eigenvalues -- 4.27894 4.31322 4.39649 4.41812 4.42438 Alpha virt. eigenvalues -- 4.46303 5.98012 6.39847 6.43013 6.48869 Alpha virt. eigenvalues -- 9.10149 9.10413 9.22899 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54145 11.68298 11.73866 23.84950 23.89962 Alpha virt. eigenvalues -- 23.96673 23.99111 24.01635 24.05143 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565416 0.298140 0.092745 -0.119181 0.139095 -0.027266 2 Si 0.298140 11.496197 0.258775 -0.067508 -0.130256 -0.003126 3 C 0.092745 0.258775 5.710299 0.046191 -0.023284 0.011703 4 C -0.119181 -0.067508 0.046191 5.393424 0.109610 -0.037385 5 C 0.139095 -0.130256 -0.023284 0.109610 5.465221 0.412187 6 H -0.027266 -0.003126 0.011703 -0.037385 0.412187 0.606368 7 H -0.058379 0.025289 -0.015489 -0.032936 0.417587 -0.039859 8 H -0.000737 0.023580 -0.075710 0.468332 -0.076211 -0.008201 9 H 0.013360 0.002224 -0.018048 0.386618 -0.027447 -0.000982 10 H -0.010127 -0.016198 0.392732 -0.040126 0.015348 -0.000183 11 H -0.005405 -0.024225 0.394787 -0.029333 0.016679 -0.000180 12 F 0.034447 0.308711 0.027336 -0.020967 -0.021012 -0.000085 13 C -0.042949 0.287146 -0.027211 0.029953 -0.034190 -0.001341 14 C -0.019950 -0.043397 -0.017623 0.021548 0.033719 0.000579 15 H -0.002762 0.006644 -0.002674 -0.001701 -0.000408 0.000026 16 H 0.001409 -0.002550 0.000435 0.001061 -0.000642 -0.000002 17 H -0.002165 0.006565 0.000562 -0.004306 0.000598 0.000003 18 H -0.008932 -0.022856 -0.000567 -0.000520 0.000986 -0.000000 19 H 0.001371 -0.008152 -0.013269 -0.000753 -0.000778 0.000011 20 H 0.390980 -0.046032 -0.003167 0.014622 0.005574 -0.001842 21 H 0.397690 0.019486 -0.016248 0.021347 -0.085928 -0.011237 7 8 9 10 11 12 1 C -0.058379 -0.000737 0.013360 -0.010127 -0.005405 0.034447 2 Si 0.025289 0.023580 0.002224 -0.016198 -0.024225 0.308711 3 C -0.015489 -0.075710 -0.018048 0.392732 0.394787 0.027336 4 C -0.032936 0.468332 0.386618 -0.040126 -0.029333 -0.020967 5 C 0.417587 -0.076211 -0.027447 0.015348 0.016679 -0.021012 6 H -0.039859 -0.008201 -0.000982 -0.000183 -0.000180 -0.000085 7 H 0.592670 0.007953 -0.008226 0.000920 -0.000213 -0.000993 8 H 0.007953 0.600130 -0.039818 0.007414 -0.010812 -0.000141 9 H -0.008226 -0.039818 0.604908 -0.011759 -0.000564 -0.000026 10 H 0.000920 0.007414 -0.011759 0.561393 -0.030154 -0.002442 11 H -0.000213 -0.010812 -0.000564 -0.030154 0.572536 0.000763 12 F -0.000993 -0.000141 -0.000026 -0.002442 0.000763 9.230725 13 C 0.000002 -0.000978 -0.000656 -0.003032 0.007346 -0.063526 14 C -0.000450 -0.000215 -0.000062 0.003393 -0.006321 0.014816 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000882 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000407 19 H 0.000005 0.000039 -0.000004 0.000088 0.000714 0.000998 20 H -0.009024 -0.000134 -0.000195 -0.000028 0.000028 -0.001205 21 H 0.007832 0.000601 -0.000095 -0.000172 -0.000106 0.000796 13 14 15 16 17 18 1 C -0.042949 -0.019950 -0.002762 0.001409 -0.002165 -0.008932 2 Si 0.287146 -0.043397 0.006644 -0.002550 0.006565 -0.022856 3 C -0.027211 -0.017623 -0.002674 0.000435 0.000562 -0.000567 4 C 0.029953 0.021548 -0.001701 0.001061 -0.004306 -0.000520 5 C -0.034190 0.033719 -0.000408 -0.000642 0.000598 0.000986 6 H -0.001341 0.000579 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000978 -0.000215 -0.000039 -0.000010 0.000147 0.000008 9 H -0.000656 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003032 0.003393 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007346 -0.006321 0.000118 -0.000101 0.000882 -0.000055 12 F -0.063526 0.014816 -0.000052 -0.000153 -0.000047 -0.000407 13 C 5.910474 -0.212647 -0.056720 -0.007601 -0.063524 0.408211 14 C -0.212647 5.461317 0.426646 0.384231 0.430540 -0.037705 15 H -0.056720 0.426646 0.575423 -0.031014 -0.034846 -0.005538 16 H -0.007601 0.384231 -0.031014 0.579859 -0.031283 -0.007448 17 H -0.063524 0.430540 -0.034846 -0.031283 0.573488 0.007675 18 H 0.408211 -0.037705 -0.005538 -0.007448 0.007675 0.572321 19 H 0.393448 -0.035579 0.007516 -0.008159 -0.004729 -0.031819 20 H -0.000886 0.004171 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006365 -0.009317 0.002329 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001371 0.390980 0.397690 2 Si -0.008152 -0.046032 0.019486 3 C -0.013269 -0.003167 -0.016248 4 C -0.000753 0.014622 0.021347 5 C -0.000778 0.005574 -0.085928 6 H 0.000011 -0.001842 -0.011237 7 H 0.000005 -0.009024 0.007832 8 H 0.000039 -0.000134 0.000601 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000998 -0.001205 0.000796 13 C 0.393448 -0.000886 0.006365 14 C -0.035579 0.004171 -0.009317 15 H 0.007516 -0.000063 0.002329 16 H -0.008159 -0.000002 -0.000077 17 H -0.004729 -0.000017 0.000161 18 H -0.031819 0.000081 0.000773 19 H 0.571068 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031299 21 H -0.000058 -0.031299 0.580907 Mulliken charges: 1 1 C -0.636799 2 Si 1.631543 3 C -0.722275 4 C -0.137989 5 C -0.216446 6 H 0.100814 7 H 0.113289 8 H 0.104803 9 H 0.100735 10 H 0.133011 11 H 0.113615 12 F -0.507537 13 C -0.527685 14 C -0.397693 15 H 0.117142 16 H 0.122044 17 H 0.120259 18 H 0.125826 19 H 0.128133 20 H 0.118961 21 H 0.116249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401589 2 Si 1.631543 3 C -0.475649 4 C 0.067549 5 C -0.002343 12 F -0.507537 13 C -0.273726 14 C -0.038248 APT charges: 1 1 C -0.291461 2 Si 1.590050 3 C -0.290714 4 C 0.116042 5 C 0.116881 6 H -0.057647 7 H -0.039668 8 H -0.043286 9 H -0.053956 10 H -0.016338 11 H -0.003292 12 F -0.713639 13 C -0.273357 14 C 0.085196 15 H -0.014434 16 H -0.033138 17 H -0.014721 18 H -0.021401 19 H -0.022437 20 H -0.010513 21 H -0.008166 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310140 2 Si 1.590050 3 C -0.310345 4 C 0.018799 5 C 0.019566 12 F -0.713639 13 C -0.317195 14 C 0.022903 Electronic spatial extent (au): = 1261.2188 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8894 Z= 0.2220 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2430 YY= -63.3066 ZZ= -57.1686 XY= 0.9044 XZ= -0.1731 YZ= 0.5868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6631 YY= -4.4005 ZZ= 1.7374 XY= 0.9044 XZ= -0.1731 YZ= 0.5868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6141 YYY= 2.5915 ZZZ= -1.9540 XYY= 1.7583 XXY= 7.1103 XXZ= -1.6479 XZZ= -2.3465 YZZ= 6.5677 YYZ= 1.9342 XYZ= -1.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2758 YYYY= -476.9848 ZZZZ= -333.2118 XXXY= -3.1211 XXXZ= -3.0312 YYYX= -1.3602 YYYZ= 0.2923 ZZZX= 0.9928 ZZZY= -3.3103 XXYY= -232.4634 XXZZ= -211.0957 YYZZ= -123.8287 XXYZ= -2.3889 YYXZ= 1.2668 ZZXY= -1.2890 N-N= 4.865727998947D+02 E-N=-2.449448824320D+03 KE= 6.240374016770D+02 Exact polarizability: 102.750 -1.182 85.437 0.211 0.950 86.924 Approx polarizability: 131.160 -1.743 123.902 0.043 -0.098 124.106 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 -0.000000178 0.000010759 -0.000005620 2 14 0.000002087 -0.000007984 -0.000026720 3 6 0.000007067 -0.000006596 -0.000006233 4 6 -0.000011544 -0.000013668 0.000012647 5 6 -0.000000057 0.000019129 -0.000010276 6 1 0.000001474 0.000002708 -0.000001034 7 1 -0.000001606 0.000001288 -0.000002575 8 1 -0.000002887 0.000000875 0.000001921 9 1 -0.000001687 -0.000003265 0.000000741 10 1 0.000002011 0.000000187 0.000000331 11 1 0.000000365 0.000001514 -0.000000942 12 9 0.000008495 0.000003520 0.000063549 13 6 -0.000000074 -0.000005100 -0.000027529 14 6 -0.000004745 -0.000005116 0.000006328 15 1 0.000007955 -0.000000970 -0.000009305 16 1 0.000004480 0.000001755 0.000011753 17 1 -0.000012424 0.000001841 -0.000002385 18 1 0.000000241 0.000000336 -0.000002341 19 1 0.000000038 -0.000001029 -0.000002005 20 1 -0.000000621 0.000000302 -0.000000822 21 1 0.000001611 -0.000000486 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063549 RMS 0.000010951 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 486.5853297922 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000010 0.000008 -0.000026 Rot= 1.000000 0.000030 -0.000011 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) = -626.034463051 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 0.62886850D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15258 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80772 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62393 -0.57005 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45085 -0.43868 -0.43132 Alpha occ. eigenvalues -- -0.42216 -0.41152 -0.37842 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34037 -0.33047 -0.28895 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04939 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10445 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13110 0.13631 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15253 0.16145 0.17426 Alpha virt. eigenvalues -- 0.17600 0.18212 0.19566 0.20324 0.20780 Alpha virt. eigenvalues -- 0.21183 0.21916 0.22979 0.23761 0.24738 Alpha virt. eigenvalues -- 0.25463 0.26353 0.27772 0.28772 0.29158 Alpha virt. eigenvalues -- 0.29825 0.30375 0.31744 0.33202 0.34116 Alpha virt. eigenvalues -- 0.34243 0.34815 0.35667 0.36662 0.38199 Alpha virt. eigenvalues -- 0.38776 0.39368 0.41729 0.42029 0.43331 Alpha virt. eigenvalues -- 0.44563 0.46492 0.46954 0.47238 0.48661 Alpha virt. eigenvalues -- 0.52124 0.53051 0.53811 0.54466 0.55805 Alpha virt. eigenvalues -- 0.56764 0.57606 0.59127 0.60169 0.61180 Alpha virt. eigenvalues -- 0.62004 0.62501 0.63766 0.64070 0.65545 Alpha virt. eigenvalues -- 0.66363 0.67393 0.67776 0.70191 0.71175 Alpha virt. eigenvalues -- 0.71525 0.72972 0.73699 0.74210 0.74975 Alpha virt. eigenvalues -- 0.75104 0.75302 0.77357 0.78784 0.81023 Alpha virt. eigenvalues -- 0.82271 0.84561 0.87342 0.89116 0.90701 Alpha virt. eigenvalues -- 0.91400 0.93588 0.95334 0.96944 1.01128 Alpha virt. eigenvalues -- 1.02396 1.04577 1.05742 1.07080 1.09992 Alpha virt. eigenvalues -- 1.12117 1.14541 1.17287 1.18948 1.20863 Alpha virt. eigenvalues -- 1.23268 1.23726 1.25507 1.27675 1.29231 Alpha virt. eigenvalues -- 1.30098 1.31262 1.31617 1.34037 1.38574 Alpha virt. eigenvalues -- 1.38832 1.39738 1.39988 1.41722 1.45637 Alpha virt. eigenvalues -- 1.47297 1.48596 1.49191 1.50203 1.52296 Alpha virt. eigenvalues -- 1.58031 1.66654 1.67327 1.69511 1.70879 Alpha virt. eigenvalues -- 1.72900 1.76217 1.79936 1.81838 1.83328 Alpha virt. eigenvalues -- 1.84409 1.85636 1.86229 1.88309 1.89871 Alpha virt. eigenvalues -- 1.92634 1.94766 1.96199 1.99005 2.01781 Alpha virt. eigenvalues -- 2.04222 2.07624 2.09461 2.13569 2.14760 Alpha virt. eigenvalues -- 2.16234 2.17672 2.21140 2.22204 2.23670 Alpha virt. eigenvalues -- 2.25209 2.26051 2.26555 2.28122 2.30198 Alpha virt. eigenvalues -- 2.32133 2.33037 2.35852 2.36208 2.37930 Alpha virt. eigenvalues -- 2.40353 2.41724 2.44516 2.44958 2.46975 Alpha virt. eigenvalues -- 2.52270 2.55835 2.56855 2.61362 2.64126 Alpha virt. eigenvalues -- 2.72545 2.74228 2.74752 2.77034 2.78316 Alpha virt. eigenvalues -- 2.80598 2.81587 2.82768 2.83663 2.85139 Alpha virt. eigenvalues -- 2.86576 2.89644 2.91907 2.99958 3.02747 Alpha virt. eigenvalues -- 3.11918 3.20006 3.22003 3.23074 3.25814 Alpha virt. eigenvalues -- 3.27613 3.28649 3.32036 3.34379 3.38622 Alpha virt. eigenvalues -- 3.38830 3.41020 3.44268 3.45048 3.45820 Alpha virt. eigenvalues -- 3.49119 3.51564 3.53067 3.55009 3.55872 Alpha virt. eigenvalues -- 3.56957 3.59726 3.61067 3.62662 3.63859 Alpha virt. eigenvalues -- 3.64861 3.66600 3.68758 3.74359 3.75852 Alpha virt. eigenvalues -- 3.79422 3.81461 3.86312 3.89817 3.92638 Alpha virt. eigenvalues -- 4.18870 4.19506 4.21266 4.22514 4.23411 Alpha virt. eigenvalues -- 4.27881 4.31300 4.39668 4.41822 4.42438 Alpha virt. eigenvalues -- 4.46284 5.98014 6.39846 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10148 9.10415 9.22904 9.28034 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68309 11.73872 23.84948 23.89965 Alpha virt. eigenvalues -- 23.96670 23.99103 24.01635 24.05169 66.89883 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566095 0.297923 0.093411 -0.120079 0.139327 -0.027166 2 Si 0.297923 11.496450 0.258542 -0.066964 -0.130474 -0.003173 3 C 0.093411 0.258542 5.710086 0.046471 -0.023538 0.011765 4 C -0.120079 -0.066964 0.046471 5.392604 0.110438 -0.037391 5 C 0.139327 -0.130474 -0.023538 0.110438 5.463728 0.412092 6 H -0.027166 -0.003173 0.011765 -0.037391 0.412092 0.606348 7 H -0.058510 0.025332 -0.015616 -0.032929 0.417850 -0.039853 8 H -0.000818 0.023651 -0.075952 0.468491 -0.076084 -0.008167 9 H 0.013386 0.002172 -0.017951 0.386597 -0.027471 -0.000998 10 H -0.010124 -0.016189 0.392595 -0.039971 0.015297 -0.000183 11 H -0.005418 -0.024323 0.394963 -0.029401 0.016710 -0.000181 12 F 0.034450 0.308715 0.027605 -0.021029 -0.021172 -0.000085 13 C -0.042608 0.287649 -0.028185 0.029979 -0.034014 -0.001346 14 C -0.020144 -0.043465 -0.017387 0.021523 0.033708 0.000588 15 H -0.002704 0.006758 -0.002726 -0.001651 -0.000452 0.000027 16 H 0.001405 -0.002514 0.000431 0.001054 -0.000643 -0.000002 17 H -0.002140 0.006360 0.000531 -0.004258 0.000600 0.000003 18 H -0.008918 -0.022769 -0.000558 -0.000526 0.000954 -0.000000 19 H 0.001398 -0.008379 -0.013271 -0.000716 -0.000770 0.000010 20 H 0.390960 -0.046037 -0.003193 0.014678 0.005578 -0.001848 21 H 0.397485 0.019608 -0.016270 0.021326 -0.085717 -0.011237 7 8 9 10 11 12 1 C -0.058510 -0.000818 0.013386 -0.010124 -0.005418 0.034450 2 Si 0.025332 0.023651 0.002172 -0.016189 -0.024323 0.308715 3 C -0.015616 -0.075952 -0.017951 0.392595 0.394963 0.027605 4 C -0.032929 0.468491 0.386597 -0.039971 -0.029401 -0.021029 5 C 0.417850 -0.076084 -0.027471 0.015297 0.016710 -0.021172 6 H -0.039853 -0.008167 -0.000998 -0.000183 -0.000181 -0.000085 7 H 0.592555 0.007948 -0.008193 0.000924 -0.000211 -0.000996 8 H 0.007948 0.599999 -0.039817 0.007413 -0.010773 -0.000141 9 H -0.008193 -0.039817 0.604858 -0.011745 -0.000580 -0.000025 10 H 0.000924 0.007413 -0.011745 0.561408 -0.030152 -0.002428 11 H -0.000211 -0.010773 -0.000580 -0.030152 0.572428 0.000761 12 F -0.000996 -0.000141 -0.000025 -0.002428 0.000761 9.230735 13 C 0.000002 -0.000990 -0.000664 -0.003011 0.007325 -0.063597 14 C -0.000449 -0.000206 -0.000053 0.003398 -0.006267 0.014847 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000030 -0.000000 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000386 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000976 20 H -0.009010 -0.000132 -0.000196 -0.000028 0.000028 -0.001237 21 H 0.007828 0.000592 -0.000094 -0.000172 -0.000106 0.000807 13 14 15 16 17 18 1 C -0.042608 -0.020144 -0.002704 0.001405 -0.002140 -0.008918 2 Si 0.287649 -0.043465 0.006758 -0.002514 0.006360 -0.022769 3 C -0.028185 -0.017387 -0.002726 0.000431 0.000531 -0.000558 4 C 0.029979 0.021523 -0.001651 0.001054 -0.004258 -0.000526 5 C -0.034014 0.033708 -0.000452 -0.000643 0.000600 0.000954 6 H -0.001346 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000990 -0.000206 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000664 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003011 0.003398 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007325 -0.006267 0.000119 -0.000100 0.000871 -0.000055 12 F -0.063597 0.014847 -0.000052 -0.000153 -0.000047 -0.000386 13 C 5.911056 -0.213356 -0.057170 -0.007549 -0.063007 0.408160 14 C -0.213356 5.461939 0.426837 0.384143 0.430353 -0.037815 15 H -0.057170 0.426837 0.575605 -0.031041 -0.034849 -0.005417 16 H -0.007549 0.384143 -0.031041 0.579868 -0.031255 -0.007571 17 H -0.063007 0.430353 -0.034849 -0.031255 0.573345 0.007670 18 H 0.408160 -0.037815 -0.005417 -0.007571 0.007670 0.572351 19 H 0.393569 -0.035461 0.007522 -0.008039 -0.004850 -0.031819 20 H -0.000906 0.004179 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006344 -0.009363 0.002346 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001398 0.390960 0.397485 2 Si -0.008379 -0.046037 0.019608 3 C -0.013271 -0.003193 -0.016270 4 C -0.000716 0.014678 0.021326 5 C -0.000770 0.005578 -0.085717 6 H 0.000010 -0.001848 -0.011237 7 H 0.000005 -0.009010 0.007828 8 H 0.000038 -0.000132 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000976 -0.001237 0.000807 13 C 0.393569 -0.000906 0.006344 14 C -0.035461 0.004179 -0.009363 15 H 0.007522 -0.000064 0.002346 16 H -0.008039 -0.000002 -0.000077 17 H -0.004850 -0.000017 0.000161 18 H -0.031819 0.000079 0.000773 19 H 0.571033 -0.000090 -0.000058 20 H -0.000090 0.559585 -0.031304 21 H -0.000058 -0.031304 0.580943 Mulliken charges: 1 1 C -0.637210 2 Si 1.631127 3 C -0.721753 4 C -0.138245 5 C -0.215946 6 H 0.100798 7 H 0.113300 8 H 0.104846 9 H 0.100740 10 H 0.132958 11 H 0.113645 12 F -0.507550 13 C -0.527683 14 C -0.397549 15 H 0.116980 16 H 0.122052 17 H 0.120351 18 H 0.125872 19 H 0.128104 20 H 0.118976 21 H 0.116186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402049 2 Si 1.631127 3 C -0.475149 4 C 0.067341 5 C -0.001848 12 F -0.507550 13 C -0.273707 14 C -0.038165 APT charges: 1 1 C -0.291403 2 Si 1.590037 3 C -0.290702 4 C 0.115962 5 C 0.116812 6 H -0.057649 7 H -0.039628 8 H -0.043249 9 H -0.053963 10 H -0.016307 11 H -0.003338 12 F -0.713600 13 C -0.273364 14 C 0.085221 15 H -0.014419 16 H -0.033135 17 H -0.014722 18 H -0.021448 19 H -0.022418 20 H -0.010575 21 H -0.008113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310091 2 Si 1.590037 3 C -0.310347 4 C 0.018751 5 C 0.019535 12 F -0.713600 13 C -0.317230 14 C 0.022945 Electronic spatial extent (au): = 1261.1477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -1.8902 Z= 0.2173 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2414 YY= -63.3082 ZZ= -57.1679 XY= 0.9028 XZ= -0.1729 YZ= 0.5798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6644 YY= -4.4024 ZZ= 1.7379 XY= 0.9028 XZ= -0.1729 YZ= 0.5798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6086 YYY= 2.5895 ZZZ= -1.9524 XYY= 1.7578 XXY= 7.1070 XXZ= -1.6298 XZZ= -2.3455 YZZ= 6.5669 YYZ= 1.9223 XYZ= -1.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2160 YYYY= -477.0700 ZZZZ= -333.1192 XXXY= -3.2267 XXXZ= -3.1477 YYYX= -1.4324 YYYZ= 0.1839 ZZZX= 0.9977 ZZZY= -3.3845 XXYY= -232.4647 XXZZ= -211.0563 YYZZ= -123.8125 XXYZ= -2.4304 YYXZ= 1.2658 ZZXY= -1.3201 N-N= 4.865853297922D+02 E-N=-2.449473752100D+03 KE= 6.240374848921D+02 Exact polarizability: 102.751 -1.177 85.442 0.212 0.960 86.918 Approx polarizability: 131.166 -1.741 123.907 0.046 -0.085 124.101 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 0.000000450 -0.000013390 0.000007002 2 14 -0.000002164 0.000008392 0.000028329 3 6 -0.000006992 0.000009410 0.000006502 4 6 0.000011661 0.000014657 -0.000013854 5 6 0.000000448 -0.000020533 0.000010027 6 1 -0.000001621 -0.000005083 -0.000000450 7 1 0.000001491 -0.000002697 0.000004413 8 1 0.000003050 0.000000385 -0.000005364 9 1 0.000001065 0.000005600 -0.000002116 10 1 -0.000002269 0.000003451 0.000001495 11 1 -0.000000519 0.000002557 0.000000138 12 9 -0.000008358 -0.000003395 -0.000058530 13 6 -0.000000427 0.000005678 0.000028644 14 6 0.000002448 -0.000001471 -0.000007833 15 1 -0.000011375 0.000000833 -0.000000056 16 1 0.000004762 -0.000000556 -0.000014219 17 1 0.000009027 0.000002696 0.000006188 18 1 -0.000000003 -0.000001916 0.000004163 19 1 0.000000019 0.000002926 0.000003973 20 1 0.000000680 -0.000004555 0.000002993 21 1 -0.000001374 -0.000002990 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058530 RMS 0.000010918 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 486.5705516355 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000045 -0.000051 -0.000023 Rot= 1.000000 0.000005 -0.000003 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) = -626.034462937 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 0.62999370D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64785 -10.17174 -10.17087 -10.17072 Alpha occ. eigenvalues -- -10.16093 -10.15282 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16478 -0.80768 -0.76290 Alpha occ. eigenvalues -- -0.71200 -0.65127 -0.62392 -0.57002 -0.51307 Alpha occ. eigenvalues -- -0.47217 -0.46860 -0.45083 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42218 -0.41156 -0.37844 -0.37624 -0.36814 Alpha occ. eigenvalues -- -0.35918 -0.35470 -0.34040 -0.33043 -0.28894 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04937 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07177 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10445 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13104 0.13628 0.14211 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15261 0.16144 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18217 0.19563 0.20333 0.20776 Alpha virt. eigenvalues -- 0.21187 0.21918 0.22977 0.23762 0.24736 Alpha virt. eigenvalues -- 0.25467 0.26352 0.27779 0.28768 0.29156 Alpha virt. eigenvalues -- 0.29822 0.30379 0.31737 0.33208 0.34114 Alpha virt. eigenvalues -- 0.34237 0.34814 0.35658 0.36662 0.38197 Alpha virt. eigenvalues -- 0.38775 0.39364 0.41730 0.42020 0.43340 Alpha virt. eigenvalues -- 0.44565 0.46487 0.46950 0.47242 0.48664 Alpha virt. eigenvalues -- 0.52119 0.53044 0.53788 0.54475 0.55795 Alpha virt. eigenvalues -- 0.56765 0.57599 0.59129 0.60149 0.61176 Alpha virt. eigenvalues -- 0.62010 0.62502 0.63771 0.64071 0.65553 Alpha virt. eigenvalues -- 0.66372 0.67398 0.67776 0.70188 0.71181 Alpha virt. eigenvalues -- 0.71515 0.72971 0.73696 0.74213 0.74964 Alpha virt. eigenvalues -- 0.75097 0.75301 0.77347 0.78795 0.81029 Alpha virt. eigenvalues -- 0.82263 0.84554 0.87336 0.89107 0.90704 Alpha virt. eigenvalues -- 0.91384 0.93608 0.95333 0.96972 1.01117 Alpha virt. eigenvalues -- 1.02417 1.04579 1.05724 1.07061 1.09970 Alpha virt. eigenvalues -- 1.12120 1.14524 1.17264 1.18960 1.20851 Alpha virt. eigenvalues -- 1.23270 1.23727 1.25516 1.27674 1.29225 Alpha virt. eigenvalues -- 1.30103 1.31260 1.31622 1.34067 1.38600 Alpha virt. eigenvalues -- 1.38835 1.39744 1.39990 1.41721 1.45632 Alpha virt. eigenvalues -- 1.47306 1.48579 1.49182 1.50202 1.52313 Alpha virt. eigenvalues -- 1.58013 1.66667 1.67316 1.69501 1.70866 Alpha virt. eigenvalues -- 1.72897 1.76216 1.79927 1.81854 1.83336 Alpha virt. eigenvalues -- 1.84395 1.85648 1.86238 1.88297 1.89851 Alpha virt. eigenvalues -- 1.92637 1.94761 1.96202 1.99015 2.01761 Alpha virt. eigenvalues -- 2.04194 2.07625 2.09445 2.13577 2.14761 Alpha virt. eigenvalues -- 2.16220 2.17683 2.21130 2.22202 2.23644 Alpha virt. eigenvalues -- 2.25215 2.26033 2.26544 2.28123 2.30195 Alpha virt. eigenvalues -- 2.32148 2.33035 2.35841 2.36207 2.37942 Alpha virt. eigenvalues -- 2.40372 2.41709 2.44518 2.44944 2.46961 Alpha virt. eigenvalues -- 2.52240 2.55791 2.56848 2.61357 2.64140 Alpha virt. eigenvalues -- 2.72553 2.74243 2.74762 2.77027 2.78322 Alpha virt. eigenvalues -- 2.80601 2.81593 2.82766 2.83670 2.85133 Alpha virt. eigenvalues -- 2.86564 2.89626 2.91896 2.99936 3.02731 Alpha virt. eigenvalues -- 3.11925 3.20029 3.21974 3.23078 3.25832 Alpha virt. eigenvalues -- 3.27550 3.28597 3.32032 3.34377 3.38608 Alpha virt. eigenvalues -- 3.38819 3.41037 3.44274 3.45023 3.45796 Alpha virt. eigenvalues -- 3.49130 3.51560 3.53070 3.55035 3.55905 Alpha virt. eigenvalues -- 3.56936 3.59740 3.61087 3.62664 3.63837 Alpha virt. eigenvalues -- 3.64853 3.66591 3.68743 3.74351 3.75851 Alpha virt. eigenvalues -- 3.79432 3.81468 3.86296 3.89846 3.92625 Alpha virt. eigenvalues -- 4.18847 4.19502 4.21256 4.22519 4.23413 Alpha virt. eigenvalues -- 4.27895 4.31335 4.39653 4.41819 4.42442 Alpha virt. eigenvalues -- 4.46294 5.97996 6.39846 6.43011 6.48864 Alpha virt. eigenvalues -- 9.10146 9.10406 9.22891 9.28024 9.46728 Alpha virt. eigenvalues -- 11.54137 11.68275 11.73897 23.84950 23.89971 Alpha virt. eigenvalues -- 23.96664 23.99111 24.01641 24.05137 66.89880 Alpha virt. eigenvalues -- 141.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564478 0.298769 0.092483 -0.119593 0.139566 -0.027326 2 Si 0.298769 11.495462 0.258981 -0.066959 -0.130674 -0.003135 3 C 0.092483 0.258981 5.709032 0.046800 -0.023082 0.011663 4 C -0.119593 -0.066959 0.046800 5.392595 0.109876 -0.037365 5 C 0.139566 -0.130674 -0.023082 0.109876 5.464613 0.412270 6 H -0.027326 -0.003135 0.011663 -0.037365 0.412270 0.606354 7 H -0.058407 0.025305 -0.015530 -0.032875 0.417569 -0.039862 8 H -0.000693 0.023498 -0.075726 0.468453 -0.076240 -0.008204 9 H 0.013398 0.002196 -0.018074 0.386664 -0.027460 -0.000979 10 H -0.010048 -0.016364 0.392696 -0.039942 0.015282 -0.000183 11 H -0.005429 -0.024192 0.394887 -0.029480 0.016712 -0.000180 12 F 0.034326 0.308899 0.027456 -0.020997 -0.021089 -0.000085 13 C -0.041954 0.286859 -0.027286 0.029976 -0.034289 -0.001339 14 C -0.020406 -0.043141 -0.017692 0.021507 0.033864 0.000584 15 H -0.002758 0.006790 -0.002697 -0.001686 -0.000442 0.000027 16 H 0.001419 -0.002567 0.000442 0.001058 -0.000645 -0.000002 17 H -0.002140 0.006484 0.000520 -0.004269 0.000590 0.000003 18 H -0.008905 -0.022745 -0.000558 -0.000522 0.000951 -0.000000 19 H 0.001356 -0.008231 -0.013300 -0.000726 -0.000772 0.000010 20 H 0.391029 -0.046076 -0.003167 0.014624 0.005569 -0.001846 21 H 0.397655 0.019636 -0.016306 0.021426 -0.085997 -0.011231 7 8 9 10 11 12 1 C -0.058407 -0.000693 0.013398 -0.010048 -0.005429 0.034326 2 Si 0.025305 0.023498 0.002196 -0.016364 -0.024192 0.308899 3 C -0.015530 -0.075726 -0.018074 0.392696 0.394887 0.027456 4 C -0.032875 0.468453 0.386664 -0.039942 -0.029480 -0.020997 5 C 0.417569 -0.076240 -0.027460 0.015282 0.016712 -0.021089 6 H -0.039862 -0.008204 -0.000979 -0.000183 -0.000180 -0.000085 7 H 0.592685 0.007952 -0.008230 0.000918 -0.000214 -0.000986 8 H 0.007952 0.600102 -0.039831 0.007408 -0.010831 -0.000139 9 H -0.008230 -0.039831 0.604887 -0.011779 -0.000543 -0.000025 10 H 0.000918 0.007408 -0.011779 0.561451 -0.030167 -0.002399 11 H -0.000214 -0.010831 -0.000543 -0.030167 0.572559 0.000756 12 F -0.000986 -0.000139 -0.000025 -0.002399 0.000756 9.230567 13 C -0.000001 -0.000987 -0.000658 -0.003016 0.007323 -0.063647 14 C -0.000450 -0.000206 -0.000058 0.003410 -0.006318 0.014871 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000888 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000388 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000977 20 H -0.009014 -0.000134 -0.000196 -0.000028 0.000028 -0.001206 21 H 0.007834 0.000601 -0.000095 -0.000172 -0.000107 0.000798 13 14 15 16 17 18 1 C -0.041954 -0.020406 -0.002758 0.001419 -0.002140 -0.008905 2 Si 0.286859 -0.043141 0.006790 -0.002567 0.006484 -0.022745 3 C -0.027286 -0.017692 -0.002697 0.000442 0.000520 -0.000558 4 C 0.029976 0.021507 -0.001686 0.001058 -0.004269 -0.000522 5 C -0.034289 0.033864 -0.000442 -0.000645 0.000590 0.000951 6 H -0.001339 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000987 -0.000206 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000658 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003016 0.003410 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007323 -0.006318 0.000119 -0.000101 0.000888 -0.000055 12 F -0.063647 0.014871 -0.000052 -0.000153 -0.000047 -0.000388 13 C 5.911438 -0.213733 -0.057091 -0.007520 -0.063178 0.408155 14 C -0.213733 5.462295 0.426788 0.384157 0.430371 -0.037819 15 H -0.057091 0.426788 0.575612 -0.031038 -0.034853 -0.005449 16 H -0.007520 0.384157 -0.031038 0.579881 -0.031268 -0.007535 17 H -0.063178 0.430371 -0.034853 -0.031268 0.573445 0.007673 18 H 0.408155 -0.037819 -0.005449 -0.007535 0.007673 0.572331 19 H 0.393471 -0.035452 0.007522 -0.008073 -0.004818 -0.031810 20 H -0.000886 0.004175 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006319 -0.009355 0.002354 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001356 0.391029 0.397655 2 Si -0.008231 -0.046076 0.019636 3 C -0.013300 -0.003167 -0.016306 4 C -0.000726 0.014624 0.021426 5 C -0.000772 0.005569 -0.085997 6 H 0.000010 -0.001846 -0.011231 7 H 0.000005 -0.009014 0.007834 8 H 0.000039 -0.000134 0.000601 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000977 -0.001206 0.000798 13 C 0.393471 -0.000886 0.006319 14 C -0.035452 0.004175 -0.009355 15 H 0.007522 -0.000064 0.002354 16 H -0.008073 -0.000002 -0.000078 17 H -0.004818 -0.000017 0.000161 18 H -0.031810 0.000079 0.000773 19 H 0.571016 -0.000090 -0.000057 20 H -0.000090 0.559568 -0.031303 21 H -0.000057 -0.031303 0.580928 Mulliken charges: 1 1 C -0.636821 2 Si 1.631206 3 C -0.721543 4 C -0.138566 5 C -0.216172 6 H 0.100825 7 H 0.113278 8 H 0.104834 9 H 0.100751 10 H 0.132921 11 H 0.113627 12 F -0.507440 13 C -0.527955 14 C -0.397392 15 H 0.116984 16 H 0.122031 17 H 0.120277 18 H 0.125849 19 H 0.128132 20 H 0.118955 21 H 0.116216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401649 2 Si 1.631206 3 C -0.474994 4 C 0.067020 5 C -0.002069 12 F -0.507440 13 C -0.273974 14 C -0.038100 APT charges: 1 1 C -0.291401 2 Si 1.590128 3 C -0.290764 4 C 0.116047 5 C 0.116873 6 H -0.057637 7 H -0.039673 8 H -0.043287 9 H -0.053934 10 H -0.016294 11 H -0.003344 12 F -0.713711 13 C -0.273344 14 C 0.085174 15 H -0.014441 16 H -0.033156 17 H -0.014733 18 H -0.021410 19 H -0.022417 20 H -0.010531 21 H -0.008145 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310077 2 Si 1.590128 3 C -0.310402 4 C 0.018826 5 C 0.019563 12 F -0.713711 13 C -0.317171 14 C 0.022844 Electronic spatial extent (au): = 1261.2062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -1.8892 Z= 0.2197 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2467 YY= -63.3083 ZZ= -57.1670 XY= 0.9061 XZ= -0.1729 YZ= 0.5829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6606 YY= -4.4010 ZZ= 1.7403 XY= 0.9061 XZ= -0.1729 YZ= 0.5829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6095 YYY= 2.5931 ZZZ= -1.9500 XYY= 1.7646 XXY= 7.1119 XXZ= -1.6360 XZZ= -2.3461 YZZ= 6.5747 YYZ= 1.9286 XYZ= -1.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2651 YYYY= -477.0559 ZZZZ= -333.1592 XXXY= -3.0180 XXXZ= -3.1646 YYYX= -1.2236 YYYZ= 0.2198 ZZZX= 0.9450 ZZZY= -3.3719 XXYY= -232.4799 XXZZ= -211.0656 YYZZ= -123.8274 XXYZ= -2.4160 YYXZ= 1.2541 ZZXY= -1.2452 N-N= 4.865705516355D+02 E-N=-2.449443987410D+03 KE= 6.240373841445D+02 Exact polarizability: 102.746 -1.192 85.438 0.218 0.957 86.921 Approx polarizability: 131.153 -1.758 123.906 0.054 -0.089 124.107 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 -0.000008714 0.000020110 0.000001018 2 14 -0.000025309 -0.000035964 -0.000013235 3 6 0.000022303 0.000049466 -0.000012995 4 6 -0.000030673 0.000004770 0.000005790 5 6 -0.000013061 0.000023968 -0.000010229 6 1 0.000000295 0.000002300 -0.000001438 7 1 -0.000002198 0.000001651 -0.000002263 8 1 -0.000007252 0.000003382 0.000000541 9 1 -0.000003240 -0.000003739 0.000000989 10 1 0.000004670 0.000008857 0.000008876 11 1 0.000006536 0.000011299 -0.000007588 12 9 0.000104234 -0.000024968 -0.000005264 13 6 -0.000013952 -0.000024572 0.000025223 14 6 -0.000024531 -0.000029281 0.000003892 15 1 -0.000007349 -0.000003429 0.000001118 16 1 -0.000001910 -0.000001799 -0.000006603 17 1 0.000002061 -0.000001689 0.000001405 18 1 0.000000906 -0.000004313 0.000004929 19 1 -0.000003319 0.000000196 0.000004918 20 1 -0.000001134 0.000002506 -0.000001984 21 1 0.000001637 0.000001247 0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104234 RMS 0.000018991 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 486.5876706222 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000045 0.000051 0.000023 Rot= 1.000000 -0.000005 0.000003 -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) = -626.034462949 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 0.62950173D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64779 -10.17172 -10.17084 -10.17078 Alpha occ. eigenvalues -- -10.16106 -10.15274 -10.15254 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16473 -0.80771 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65122 -0.62395 -0.57004 -0.51305 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45086 -0.43870 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41150 -0.37843 -0.37626 -0.36810 Alpha occ. eigenvalues -- -0.35925 -0.35474 -0.34036 -0.33046 -0.28896 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04941 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07184 0.07508 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10221 0.10447 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13107 0.13631 0.14208 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15249 0.16147 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18213 0.19568 0.20337 0.20780 Alpha virt. eigenvalues -- 0.21177 0.21913 0.22982 0.23769 0.24741 Alpha virt. eigenvalues -- 0.25459 0.26358 0.27777 0.28763 0.29164 Alpha virt. eigenvalues -- 0.29824 0.30375 0.31745 0.33203 0.34113 Alpha virt. eigenvalues -- 0.34240 0.34825 0.35673 0.36658 0.38197 Alpha virt. eigenvalues -- 0.38777 0.39367 0.41735 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44568 0.46484 0.46952 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52118 0.53035 0.53815 0.54472 0.55811 Alpha virt. eigenvalues -- 0.56754 0.57607 0.59143 0.60172 0.61158 Alpha virt. eigenvalues -- 0.62021 0.62488 0.63760 0.64070 0.65533 Alpha virt. eigenvalues -- 0.66371 0.67393 0.67779 0.70187 0.71175 Alpha virt. eigenvalues -- 0.71532 0.72958 0.73694 0.74216 0.74966 Alpha virt. eigenvalues -- 0.75106 0.75305 0.77355 0.78790 0.81011 Alpha virt. eigenvalues -- 0.82270 0.84563 0.87352 0.89143 0.90706 Alpha virt. eigenvalues -- 0.91404 0.93577 0.95359 0.96941 1.01137 Alpha virt. eigenvalues -- 1.02373 1.04571 1.05715 1.07094 1.09995 Alpha virt. eigenvalues -- 1.12119 1.14549 1.17302 1.18958 1.20861 Alpha virt. eigenvalues -- 1.23240 1.23714 1.25502 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30109 1.31256 1.31616 1.34039 1.38569 Alpha virt. eigenvalues -- 1.38833 1.39737 1.39981 1.41720 1.45648 Alpha virt. eigenvalues -- 1.47304 1.48576 1.49197 1.50195 1.52292 Alpha virt. eigenvalues -- 1.58048 1.66655 1.67317 1.69532 1.70847 Alpha virt. eigenvalues -- 1.72898 1.76207 1.79948 1.81831 1.83329 Alpha virt. eigenvalues -- 1.84409 1.85627 1.86239 1.88315 1.89871 Alpha virt. eigenvalues -- 1.92614 1.94739 1.96211 1.99004 2.01788 Alpha virt. eigenvalues -- 2.04233 2.07652 2.09471 2.13565 2.14763 Alpha virt. eigenvalues -- 2.16227 2.17670 2.21140 2.22216 2.23680 Alpha virt. eigenvalues -- 2.25204 2.26064 2.26549 2.28136 2.30204 Alpha virt. eigenvalues -- 2.32136 2.33033 2.35850 2.36218 2.37923 Alpha virt. eigenvalues -- 2.40342 2.41748 2.44517 2.44932 2.46963 Alpha virt. eigenvalues -- 2.52261 2.55852 2.56859 2.61359 2.64105 Alpha virt. eigenvalues -- 2.72539 2.74226 2.74762 2.77025 2.78305 Alpha virt. eigenvalues -- 2.80605 2.81580 2.82773 2.83664 2.85123 Alpha virt. eigenvalues -- 2.86587 2.89650 2.91916 2.99963 3.02762 Alpha virt. eigenvalues -- 3.11910 3.19968 3.21997 3.23077 3.25851 Alpha virt. eigenvalues -- 3.27596 3.28664 3.32001 3.34376 3.38616 Alpha virt. eigenvalues -- 3.38840 3.41049 3.44248 3.45023 3.45821 Alpha virt. eigenvalues -- 3.49122 3.51536 3.53054 3.55025 3.55860 Alpha virt. eigenvalues -- 3.56966 3.59730 3.61062 3.62672 3.63850 Alpha virt. eigenvalues -- 3.64865 3.66612 3.68763 3.74366 3.75845 Alpha virt. eigenvalues -- 3.79423 3.81504 3.86306 3.89807 3.92636 Alpha virt. eigenvalues -- 4.18882 4.19500 4.21269 4.22514 4.23414 Alpha virt. eigenvalues -- 4.27880 4.31287 4.39664 4.41815 4.42434 Alpha virt. eigenvalues -- 4.46293 5.98031 6.39847 6.43021 6.48876 Alpha virt. eigenvalues -- 9.10151 9.10422 9.22912 9.28038 9.46739 Alpha virt. eigenvalues -- 11.54155 11.68333 11.73841 23.84948 23.89957 Alpha virt. eigenvalues -- 23.96678 23.99102 24.01631 24.05175 66.89884 Alpha virt. eigenvalues -- 141.47729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567035 0.297287 0.093673 -0.119666 0.138857 -0.027106 2 Si 0.297287 11.497195 0.258337 -0.067520 -0.130053 -0.003165 3 C 0.093673 0.258337 5.711353 0.045863 -0.023740 0.011806 4 C -0.119666 -0.067520 0.045863 5.393441 0.110167 -0.037412 5 C 0.138857 -0.130053 -0.023740 0.110167 5.464338 0.412010 6 H -0.027106 -0.003165 0.011806 -0.037412 0.412010 0.606361 7 H -0.058481 0.025315 -0.015575 -0.032990 0.417867 -0.039851 8 H -0.000863 0.023733 -0.075936 0.468370 -0.076055 -0.008164 9 H 0.013348 0.002201 -0.017925 0.386551 -0.027458 -0.001002 10 H -0.010203 -0.016024 0.392632 -0.040156 0.015363 -0.000183 11 H -0.005394 -0.024355 0.394863 -0.029254 0.016677 -0.000181 12 F 0.034571 0.308528 0.027484 -0.021000 -0.021095 -0.000085 13 C -0.043605 0.287941 -0.028112 0.029957 -0.033917 -0.001348 14 C -0.019687 -0.043725 -0.017317 0.021564 0.033564 0.000582 15 H -0.002708 0.006612 -0.002704 -0.001666 -0.000417 0.000026 16 H 0.001394 -0.002498 0.000423 0.001057 -0.000640 -0.000002 17 H -0.002165 0.006441 0.000573 -0.004295 0.000609 0.000003 18 H -0.008945 -0.022879 -0.000567 -0.000524 0.000990 -0.000000 19 H 0.001413 -0.008301 -0.013240 -0.000743 -0.000777 0.000010 20 H 0.390910 -0.045994 -0.003194 0.014676 0.005584 -0.001844 21 H 0.397521 0.019460 -0.016213 0.021247 -0.085650 -0.011243 7 8 9 10 11 12 1 C -0.058481 -0.000863 0.013348 -0.010203 -0.005394 0.034571 2 Si 0.025315 0.023733 0.002201 -0.016024 -0.024355 0.308528 3 C -0.015575 -0.075936 -0.017925 0.392632 0.394863 0.027484 4 C -0.032990 0.468370 0.386551 -0.040156 -0.029254 -0.021000 5 C 0.417867 -0.076055 -0.027458 0.015363 0.016677 -0.021095 6 H -0.039851 -0.008164 -0.001002 -0.000183 -0.000181 -0.000085 7 H 0.592540 0.007948 -0.008189 0.000926 -0.000210 -0.001002 8 H 0.007948 0.600028 -0.039804 0.007418 -0.010753 -0.000143 9 H -0.008189 -0.039804 0.604880 -0.011725 -0.000601 -0.000025 10 H 0.000926 0.007418 -0.011725 0.561351 -0.030139 -0.002472 11 H -0.000210 -0.010753 -0.000601 -0.030139 0.572405 0.000769 12 F -0.001002 -0.000143 -0.000025 -0.002472 0.000769 9.230892 13 C 0.000005 -0.000981 -0.000662 -0.003027 0.007349 -0.063478 14 C -0.000449 -0.000216 -0.000056 0.003381 -0.006270 0.014793 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000146 0.000031 -0.000000 0.000865 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000406 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000997 20 H -0.009020 -0.000133 -0.000195 -0.000028 0.000028 -0.001236 21 H 0.007826 0.000593 -0.000094 -0.000172 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.043605 -0.019687 -0.002708 0.001394 -0.002165 -0.008945 2 Si 0.287941 -0.043725 0.006612 -0.002498 0.006441 -0.022879 3 C -0.028112 -0.017317 -0.002704 0.000423 0.000573 -0.000567 4 C 0.029957 0.021564 -0.001666 0.001057 -0.004295 -0.000524 5 C -0.033917 0.033564 -0.000417 -0.000640 0.000609 0.000990 6 H -0.001348 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000216 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003027 0.003381 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007349 -0.006270 0.000118 -0.000100 0.000865 -0.000055 12 F -0.063478 0.014793 -0.000052 -0.000152 -0.000047 -0.000406 13 C 5.910098 -0.212274 -0.056797 -0.007629 -0.063352 0.408217 14 C -0.212274 5.460958 0.426695 0.384218 0.430523 -0.037702 15 H -0.056797 0.426695 0.575416 -0.031017 -0.034843 -0.005506 16 H -0.007629 0.384218 -0.031017 0.579846 -0.031270 -0.007484 17 H -0.063352 0.430523 -0.034843 -0.031270 0.573387 0.007672 18 H 0.408217 -0.037702 -0.005506 -0.007484 0.007672 0.572341 19 H 0.393547 -0.035588 0.007516 -0.008125 -0.004761 -0.031829 20 H -0.000905 0.004175 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006390 -0.009325 0.002320 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001413 0.390910 0.397521 2 Si -0.008301 -0.045994 0.019460 3 C -0.013240 -0.003194 -0.016213 4 C -0.000743 0.014676 0.021247 5 C -0.000777 0.005584 -0.085650 6 H 0.000010 -0.001844 -0.011243 7 H 0.000005 -0.009020 0.007826 8 H 0.000038 -0.000133 0.000593 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000997 -0.001236 0.000805 13 C 0.393547 -0.000905 0.006390 14 C -0.035588 0.004175 -0.009325 15 H 0.007516 -0.000063 0.002320 16 H -0.008125 -0.000002 -0.000077 17 H -0.004761 -0.000017 0.000161 18 H -0.031829 0.000080 0.000773 19 H 0.571085 -0.000091 -0.000058 20 H -0.000091 0.559587 -0.031299 21 H -0.000058 -0.031299 0.580923 Mulliken charges: 1 1 C -0.637186 2 Si 1.631463 3 C -0.722486 4 C -0.137667 5 C -0.216222 6 H 0.100786 7 H 0.113311 8 H 0.104815 9 H 0.100724 10 H 0.133048 11 H 0.113633 12 F -0.507645 13 C -0.527417 14 C -0.397844 15 H 0.117137 16 H 0.122064 17 H 0.120332 18 H 0.125849 19 H 0.128105 20 H 0.118982 21 H 0.116218 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401987 2 Si 1.631463 3 C -0.475805 4 C 0.067872 5 C -0.002125 12 F -0.507645 13 C -0.273462 14 C -0.038311 APT charges: 1 1 C -0.291462 2 Si 1.589959 3 C -0.290649 4 C 0.115956 5 C 0.116820 6 H -0.057659 7 H -0.039623 8 H -0.043248 9 H -0.053986 10 H -0.016352 11 H -0.003287 12 F -0.713528 13 C -0.273372 14 C 0.085233 15 H -0.014410 16 H -0.033115 17 H -0.014707 18 H -0.021440 19 H -0.022439 20 H -0.010558 21 H -0.008134 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310154 2 Si 1.589959 3 C -0.310288 4 C 0.018723 5 C 0.019538 12 F -0.713528 13 C -0.317251 14 C 0.023001 Electronic spatial extent (au): = 1261.1601 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1652 Y= -1.8904 Z= 0.2196 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2377 YY= -63.3064 ZZ= -57.1696 XY= 0.9011 XZ= -0.1731 YZ= 0.5836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6669 YY= -4.4019 ZZ= 1.7350 XY= 0.9011 XZ= -0.1731 YZ= 0.5836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6135 YYY= 2.5875 ZZZ= -1.9563 XYY= 1.7513 XXY= 7.1051 XXZ= -1.6417 XZZ= -2.3459 YZZ= 6.5599 YYZ= 1.9280 XYZ= -1.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2253 YYYY= -476.9979 ZZZZ= -333.1716 XXXY= -3.3292 XXXZ= -3.0143 YYYX= -1.5681 YYYZ= 0.2563 ZZZX= 1.0455 ZZZY= -3.3230 XXYY= -232.4476 XXZZ= -211.0865 YYZZ= -123.8137 XXYZ= -2.4034 YYXZ= 1.2785 ZZXY= -1.3639 N-N= 4.865876706222D+02 E-N=-2.449478801725D+03 KE= 6.240375366532D+02 Exact polarizability: 102.754 -1.166 85.441 0.205 0.953 86.921 Approx polarizability: 131.172 -1.726 123.903 0.035 -0.094 124.100 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 0.000008918 -0.000022711 0.000000582 2 14 0.000025195 0.000036408 0.000014587 3 6 -0.000022126 -0.000046299 0.000010927 4 6 0.000030757 -0.000003968 -0.000007505 5 6 0.000013144 -0.000025377 0.000010070 6 1 -0.000000272 -0.000004874 0.000000180 7 1 0.000002245 -0.000002745 0.000004046 8 1 0.000007477 -0.000002043 -0.000004044 9 1 0.000002438 0.000006100 -0.000002320 10 1 -0.000006104 -0.000007070 -0.000005881 11 1 -0.000005484 -0.000005888 0.000008431 12 9 -0.000103972 0.000025329 0.000010374 13 6 0.000013733 0.000024991 -0.000024064 14 6 0.000024083 0.000028456 -0.000005565 15 1 0.000006994 0.000001748 -0.000004507 16 1 0.000002854 0.000001818 0.000004375 17 1 -0.000002476 0.000003364 -0.000003737 18 1 -0.000000643 0.000002647 -0.000003088 19 1 0.000003412 0.000001574 -0.000002916 20 1 0.000001150 -0.000006917 0.000003995 21 1 -0.000001323 -0.000004545 -0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103972 RMS 0.000018916 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 486.5964766939 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000015 -0.000019 0.000020 Rot= 1.000000 -0.000002 0.000004 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034462903 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62945644D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64784 -10.17176 -10.17086 -10.17073 Alpha occ. eigenvalues -- -10.16096 -10.15276 -10.15261 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16478 -0.80776 -0.76291 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62392 -0.57009 -0.51307 Alpha occ. eigenvalues -- -0.47217 -0.46863 -0.45084 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42218 -0.41154 -0.37842 -0.37624 -0.36812 Alpha occ. eigenvalues -- -0.35920 -0.35475 -0.34037 -0.33052 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04938 0.05362 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10450 0.10893 0.12186 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13104 0.13629 0.14211 Alpha virt. eigenvalues -- 0.14390 0.14942 0.15254 0.16145 0.17428 Alpha virt. eigenvalues -- 0.17596 0.18216 0.19567 0.20343 0.20770 Alpha virt. eigenvalues -- 0.21181 0.21917 0.22978 0.23765 0.24735 Alpha virt. eigenvalues -- 0.25461 0.26354 0.27764 0.28765 0.29161 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31742 0.33208 0.34111 Alpha virt. eigenvalues -- 0.34238 0.34828 0.35668 0.36664 0.38198 Alpha virt. eigenvalues -- 0.38771 0.39375 0.41727 0.42020 0.43333 Alpha virt. eigenvalues -- 0.44568 0.46487 0.46946 0.47246 0.48660 Alpha virt. eigenvalues -- 0.52127 0.53041 0.53814 0.54474 0.55811 Alpha virt. eigenvalues -- 0.56762 0.57608 0.59148 0.60174 0.61158 Alpha virt. eigenvalues -- 0.62026 0.62493 0.63769 0.64066 0.65535 Alpha virt. eigenvalues -- 0.66373 0.67400 0.67772 0.70194 0.71186 Alpha virt. eigenvalues -- 0.71532 0.72956 0.73691 0.74220 0.74959 Alpha virt. eigenvalues -- 0.75105 0.75308 0.77360 0.78799 0.81005 Alpha virt. eigenvalues -- 0.82273 0.84536 0.87355 0.89134 0.90706 Alpha virt. eigenvalues -- 0.91387 0.93579 0.95360 0.96922 1.01131 Alpha virt. eigenvalues -- 1.02401 1.04590 1.05704 1.07096 1.10001 Alpha virt. eigenvalues -- 1.12128 1.14544 1.17301 1.18960 1.20858 Alpha virt. eigenvalues -- 1.23239 1.23714 1.25518 1.27679 1.29225 Alpha virt. eigenvalues -- 1.30102 1.31272 1.31620 1.34016 1.38572 Alpha virt. eigenvalues -- 1.38837 1.39733 1.39987 1.41711 1.45649 Alpha virt. eigenvalues -- 1.47311 1.48569 1.49181 1.50192 1.52311 Alpha virt. eigenvalues -- 1.58038 1.66672 1.67332 1.69530 1.70868 Alpha virt. eigenvalues -- 1.72895 1.76218 1.79927 1.81844 1.83337 Alpha virt. eigenvalues -- 1.84404 1.85633 1.86244 1.88308 1.89889 Alpha virt. eigenvalues -- 1.92622 1.94750 1.96227 1.99002 2.01795 Alpha virt. eigenvalues -- 2.04209 2.07641 2.09463 2.13583 2.14782 Alpha virt. eigenvalues -- 2.16216 2.17680 2.21135 2.22206 2.23669 Alpha virt. eigenvalues -- 2.25203 2.26074 2.26539 2.28147 2.30190 Alpha virt. eigenvalues -- 2.32136 2.33042 2.35850 2.36216 2.37935 Alpha virt. eigenvalues -- 2.40372 2.41762 2.44514 2.44919 2.46973 Alpha virt. eigenvalues -- 2.52265 2.55853 2.56841 2.61363 2.64116 Alpha virt. eigenvalues -- 2.72548 2.74227 2.74752 2.77029 2.78307 Alpha virt. eigenvalues -- 2.80607 2.81597 2.82773 2.83666 2.85136 Alpha virt. eigenvalues -- 2.86579 2.89649 2.91951 2.99956 3.02742 Alpha virt. eigenvalues -- 3.11921 3.19990 3.22001 3.23086 3.25898 Alpha virt. eigenvalues -- 3.27617 3.28667 3.32013 3.34378 3.38648 Alpha virt. eigenvalues -- 3.38847 3.41062 3.44274 3.45023 3.45847 Alpha virt. eigenvalues -- 3.49135 3.51534 3.53067 3.55045 3.55858 Alpha virt. eigenvalues -- 3.56905 3.59738 3.61065 3.62664 3.63853 Alpha virt. eigenvalues -- 3.64875 3.66593 3.68732 3.74360 3.75804 Alpha virt. eigenvalues -- 3.79426 3.81452 3.86290 3.89812 3.92645 Alpha virt. eigenvalues -- 4.18882 4.19515 4.21264 4.22518 4.23417 Alpha virt. eigenvalues -- 4.27853 4.31281 4.39682 4.41836 4.42446 Alpha virt. eigenvalues -- 4.46288 5.98016 6.39845 6.43014 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10409 9.22891 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54139 11.68293 11.73901 23.84948 23.89967 Alpha virt. eigenvalues -- 23.96672 23.99095 24.01639 24.05182 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566044 0.298471 0.093009 -0.120018 0.139183 -0.027116 2 Si 0.298471 11.495917 0.259132 -0.067361 -0.130141 -0.003139 3 C 0.093009 0.259132 5.709906 0.046332 -0.023749 0.011796 4 C -0.120018 -0.067361 0.046332 5.392364 0.111036 -0.037445 5 C 0.139183 -0.130141 -0.023749 0.111036 5.462980 0.412062 6 H -0.027116 -0.003139 0.011796 -0.037445 0.412062 0.606323 7 H -0.058616 0.025309 -0.015594 -0.032963 0.417999 -0.039856 8 H -0.000822 0.023635 -0.075899 0.468520 -0.076107 -0.008150 9 H 0.013427 0.002210 -0.017974 0.386559 -0.027482 -0.001009 10 H -0.010110 -0.016212 0.392719 -0.040081 0.015306 -0.000183 11 H -0.005375 -0.024332 0.394834 -0.029276 0.016675 -0.000181 12 F 0.034408 0.308810 0.027480 -0.020976 -0.021150 -0.000085 13 C -0.042756 0.287010 -0.027260 0.029958 -0.033951 -0.001350 14 C -0.020237 -0.043148 -0.017656 0.021588 0.033678 0.000584 15 H -0.002731 0.006624 -0.002671 -0.001678 -0.000428 0.000026 16 H 0.001409 -0.002535 0.000431 0.001060 -0.000639 -0.000002 17 H -0.002154 0.006533 0.000529 -0.004291 0.000597 0.000003 18 H -0.008933 -0.022857 -0.000599 -0.000512 0.000974 -0.000000 19 H 0.001416 -0.008270 -0.013201 -0.000754 -0.000778 0.000010 20 H 0.390879 -0.046015 -0.003191 0.014711 0.005580 -0.001875 21 H 0.397545 0.019597 -0.016288 0.021285 -0.085730 -0.011214 7 8 9 10 11 12 1 C -0.058616 -0.000822 0.013427 -0.010110 -0.005375 0.034408 2 Si 0.025309 0.023635 0.002210 -0.016212 -0.024332 0.308810 3 C -0.015594 -0.075899 -0.017974 0.392719 0.394834 0.027480 4 C -0.032963 0.468520 0.386559 -0.040081 -0.029276 -0.020976 5 C 0.417999 -0.076107 -0.027482 0.015306 0.016675 -0.021150 6 H -0.039856 -0.008150 -0.001009 -0.000183 -0.000181 -0.000085 7 H 0.592493 0.007946 -0.008171 0.000922 -0.000210 -0.000998 8 H 0.007946 0.599934 -0.039811 0.007410 -0.010761 -0.000140 9 H -0.008171 -0.039811 0.604827 -0.011735 -0.000586 -0.000025 10 H 0.000922 0.007410 -0.011735 0.561347 -0.030130 -0.002427 11 H -0.000210 -0.010761 -0.000586 -0.030130 0.572381 0.000762 12 F -0.000998 -0.000140 -0.000025 -0.002427 0.000762 9.230546 13 C -0.000005 -0.001000 -0.000657 -0.003044 0.007335 -0.063614 14 C -0.000448 -0.000209 -0.000057 0.003389 -0.006288 0.014856 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000409 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.000998 20 H -0.008963 -0.000131 -0.000196 -0.000028 0.000028 -0.001218 21 H 0.007831 0.000595 -0.000093 -0.000173 -0.000107 0.000798 13 14 15 16 17 18 1 C -0.042756 -0.020237 -0.002731 0.001409 -0.002154 -0.008933 2 Si 0.287010 -0.043148 0.006624 -0.002535 0.006533 -0.022857 3 C -0.027260 -0.017656 -0.002671 0.000431 0.000529 -0.000599 4 C 0.029958 0.021588 -0.001678 0.001060 -0.004291 -0.000512 5 C -0.033951 0.033678 -0.000428 -0.000639 0.000597 0.000974 6 H -0.001350 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000005 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001000 -0.000209 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000657 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003389 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007335 -0.006288 0.000117 -0.000100 0.000878 -0.000055 12 F -0.063614 0.014856 -0.000052 -0.000153 -0.000047 -0.000409 13 C 5.911225 -0.213351 -0.056813 -0.007559 -0.063455 0.408230 14 C -0.213351 5.461876 0.426704 0.384174 0.430535 -0.037715 15 H -0.056813 0.426704 0.575470 -0.031019 -0.034855 -0.005521 16 H -0.007559 0.384174 -0.031019 0.579880 -0.031282 -0.007471 17 H -0.063455 0.430535 -0.034855 -0.031282 0.573493 0.007676 18 H 0.408230 -0.037715 -0.005521 -0.007471 0.007676 0.572298 19 H 0.393412 -0.035524 0.007518 -0.008140 -0.004749 -0.031816 20 H -0.000878 0.004179 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006259 -0.009294 0.002338 -0.000077 0.000162 0.000775 19 20 21 1 C 0.001416 0.390879 0.397545 2 Si -0.008270 -0.046015 0.019597 3 C -0.013201 -0.003191 -0.016288 4 C -0.000754 0.014711 0.021285 5 C -0.000778 0.005580 -0.085730 6 H 0.000010 -0.001875 -0.011214 7 H 0.000005 -0.008963 0.007831 8 H 0.000038 -0.000131 0.000595 9 H -0.000004 -0.000196 -0.000093 10 H 0.000087 -0.000028 -0.000173 11 H 0.000710 0.000028 -0.000107 12 F 0.000998 -0.001218 0.000798 13 C 0.393412 -0.000878 0.006259 14 C -0.035524 0.004179 -0.009294 15 H 0.007518 -0.000063 0.002338 16 H -0.008140 -0.000002 -0.000077 17 H -0.004749 -0.000017 0.000162 18 H -0.031816 0.000081 0.000775 19 H 0.571091 -0.000091 -0.000058 20 H -0.000091 0.559545 -0.031275 21 H -0.000058 -0.031275 0.580865 Mulliken charges: 1 1 C -0.636924 2 Si 1.630762 3 C -0.722087 4 C -0.138058 5 C -0.215914 6 H 0.100800 7 H 0.113298 8 H 0.104848 9 H 0.100740 10 H 0.133021 11 H 0.113682 12 F -0.507364 13 C -0.527737 14 C -0.397635 15 H 0.117103 16 H 0.122034 17 H 0.120261 18 H 0.125876 19 H 0.128098 20 H 0.118938 21 H 0.116258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401728 2 Si 1.630762 3 C -0.475384 4 C 0.067529 5 C -0.001816 12 F -0.507364 13 C -0.273763 14 C -0.038237 APT charges: 1 1 C -0.291418 2 Si 1.590053 3 C -0.290563 4 C 0.115904 5 C 0.116759 6 H -0.057663 7 H -0.039595 8 H -0.043226 9 H -0.053954 10 H -0.016323 11 H -0.003312 12 F -0.713654 13 C -0.273364 14 C 0.085196 15 H -0.014425 16 H -0.033147 17 H -0.014734 18 H -0.021422 19 H -0.022413 20 H -0.010538 21 H -0.008159 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310116 2 Si 1.590053 3 C -0.310198 4 C 0.018724 5 C 0.019501 12 F -0.713654 13 C -0.317200 14 C 0.022889 Electronic spatial extent (au): = 1261.0615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8897 Z= 0.2179 Tot= 1.9089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2444 YY= -63.3088 ZZ= -57.1674 XY= 0.9039 XZ= -0.1737 YZ= 0.5819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6625 YY= -4.4019 ZZ= 1.7395 XY= 0.9039 XZ= -0.1737 YZ= 0.5819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6087 YYY= 2.5936 ZZZ= -1.9509 XYY= 1.7615 XXY= 7.1062 XXZ= -1.6435 XZZ= -2.3455 YZZ= 6.5701 YYZ= 1.9229 XYZ= -1.0141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1318 YYYY= -477.0625 ZZZZ= -333.0610 XXXY= -3.1341 XXXZ= -2.9998 YYYX= -1.3255 YYYZ= 0.2380 ZZZX= 1.0414 ZZZY= -3.3219 XXYY= -232.4522 XXZZ= -211.0380 YYZZ= -123.8163 XXYZ= -2.4062 YYXZ= 1.2719 ZZXY= -1.2887 N-N= 4.865964766939D+02 E-N=-2.449495718503D+03 KE= 6.240376703278D+02 Exact polarizability: 102.746 -1.185 85.441 0.205 0.954 86.916 Approx polarizability: 131.160 -1.751 123.912 0.035 -0.093 124.103 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 0.000019071 0.000044051 0.000023717 2 14 -0.000022054 -0.000010594 0.000057776 3 6 -0.000034107 0.000013583 0.000008727 4 6 0.000011252 0.000035178 -0.000033903 5 6 -0.000000847 -0.000038157 0.000016992 6 1 -0.000005927 -0.000010388 -0.000000459 7 1 0.000005918 -0.000007135 0.000007591 8 1 0.000005778 0.000000699 -0.000010037 9 1 0.000001252 0.000011230 -0.000004098 10 1 -0.000007252 0.000004110 0.000000135 11 1 -0.000003600 0.000001639 0.000002155 12 9 0.000059168 -0.000014106 -0.000023401 13 6 -0.000015275 -0.000017816 -0.000033970 14 6 -0.000014479 -0.000019030 -0.000002453 15 1 0.000005494 -0.000002559 -0.000005585 16 1 -0.000000200 -0.000000513 0.000007519 17 1 -0.000008837 -0.000000937 -0.000004216 18 1 -0.000005829 -0.000000572 -0.000006081 19 1 0.000003049 -0.000003774 -0.000005331 20 1 0.000005857 0.000006649 -0.000004465 21 1 0.000001569 0.000008442 0.000009387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059168 RMS 0.000017940 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 486.5616807931 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000015 0.000019 -0.000020 Rot= 1.000000 0.000002 -0.000004 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034462896 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63001812D+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= 6.63D+01 1.75D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64780 -10.17171 -10.17086 -10.17077 Alpha occ. eigenvalues -- -10.16103 -10.15280 -10.15249 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16474 -0.80763 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65127 -0.62395 -0.56998 -0.51305 Alpha occ. eigenvalues -- -0.47214 -0.46857 -0.45086 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42214 -0.41152 -0.37844 -0.37626 -0.36812 Alpha occ. eigenvalues -- -0.35923 -0.35469 -0.34039 -0.33036 -0.28895 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04940 0.05360 0.05666 Alpha virt. eigenvalues -- 0.06873 0.07182 0.07508 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10443 0.10903 0.12178 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13107 0.13630 0.14208 Alpha virt. eigenvalues -- 0.14392 0.14939 0.15257 0.16146 0.17420 Alpha virt. eigenvalues -- 0.17596 0.18214 0.19564 0.20327 0.20786 Alpha virt. eigenvalues -- 0.21183 0.21915 0.22980 0.23766 0.24742 Alpha virt. eigenvalues -- 0.25465 0.26356 0.27791 0.28766 0.29159 Alpha virt. eigenvalues -- 0.29825 0.30378 0.31740 0.33202 0.34116 Alpha virt. eigenvalues -- 0.34239 0.34811 0.35663 0.36655 0.38197 Alpha virt. eigenvalues -- 0.38781 0.39356 0.41737 0.42025 0.43340 Alpha virt. eigenvalues -- 0.44566 0.46484 0.46956 0.47238 0.48663 Alpha virt. eigenvalues -- 0.52110 0.53038 0.53790 0.54473 0.55794 Alpha virt. eigenvalues -- 0.56757 0.57598 0.59124 0.60148 0.61176 Alpha virt. eigenvalues -- 0.62005 0.62497 0.63762 0.64075 0.65551 Alpha virt. eigenvalues -- 0.66370 0.67392 0.67783 0.70180 0.71170 Alpha virt. eigenvalues -- 0.71516 0.72972 0.73699 0.74208 0.74971 Alpha virt. eigenvalues -- 0.75098 0.75298 0.77343 0.78787 0.81036 Alpha virt. eigenvalues -- 0.82261 0.84581 0.87333 0.89115 0.90705 Alpha virt. eigenvalues -- 0.91400 0.93606 0.95332 0.96991 1.01123 Alpha virt. eigenvalues -- 1.02390 1.04560 1.05734 1.07059 1.09964 Alpha virt. eigenvalues -- 1.12111 1.14530 1.17265 1.18958 1.20854 Alpha virt. eigenvalues -- 1.23272 1.23727 1.25499 1.27670 1.29229 Alpha virt. eigenvalues -- 1.30109 1.31244 1.31618 1.34091 1.38596 Alpha virt. eigenvalues -- 1.38831 1.39748 1.39985 1.41729 1.45630 Alpha virt. eigenvalues -- 1.47298 1.48586 1.49198 1.50205 1.52294 Alpha virt. eigenvalues -- 1.58022 1.66651 1.67302 1.69504 1.70845 Alpha virt. eigenvalues -- 1.72900 1.76205 1.79949 1.81841 1.83328 Alpha virt. eigenvalues -- 1.84400 1.85642 1.86233 1.88303 1.89833 Alpha virt. eigenvalues -- 1.92629 1.94750 1.96186 1.99017 2.01753 Alpha virt. eigenvalues -- 2.04218 2.07636 2.09453 2.13559 2.14743 Alpha virt. eigenvalues -- 2.16231 2.17672 2.21135 2.22212 2.23656 Alpha virt. eigenvalues -- 2.25217 2.26022 2.26554 2.28113 2.30208 Alpha virt. eigenvalues -- 2.32148 2.33026 2.35840 2.36209 2.37931 Alpha virt. eigenvalues -- 2.40341 2.41696 2.44522 2.44955 2.46952 Alpha virt. eigenvalues -- 2.52236 2.55791 2.56866 2.61353 2.64130 Alpha virt. eigenvalues -- 2.72543 2.74242 2.74772 2.77023 2.78320 Alpha virt. eigenvalues -- 2.80599 2.81576 2.82766 2.83667 2.85120 Alpha virt. eigenvalues -- 2.86572 2.89626 2.91860 2.99943 3.02751 Alpha virt. eigenvalues -- 3.11913 3.20007 3.21969 3.23069 3.25785 Alpha virt. eigenvalues -- 3.27530 3.28594 3.32019 3.34375 3.38573 Alpha virt. eigenvalues -- 3.38815 3.41024 3.44249 3.45022 3.45770 Alpha virt. eigenvalues -- 3.49117 3.51562 3.53057 3.55015 3.55908 Alpha virt. eigenvalues -- 3.56996 3.59732 3.61084 3.62672 3.63834 Alpha virt. eigenvalues -- 3.64844 3.66610 3.68775 3.74357 3.75893 Alpha virt. eigenvalues -- 3.79429 3.81521 3.86312 3.89842 3.92616 Alpha virt. eigenvalues -- 4.18846 4.19487 4.21262 4.22514 4.23410 Alpha virt. eigenvalues -- 4.27922 4.31341 4.39635 4.41797 4.42430 Alpha virt. eigenvalues -- 4.46299 5.98011 6.39848 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10419 9.22912 9.28034 9.46736 Alpha virt. eigenvalues -- 11.54153 11.68315 11.73837 23.84950 23.89960 Alpha virt. eigenvalues -- 23.96670 23.99118 24.01633 24.05129 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565467 0.297590 0.093146 -0.119239 0.139239 -0.027316 2 Si 0.297590 11.496735 0.258185 -0.067116 -0.130588 -0.003160 3 C 0.093146 0.258185 5.710478 0.046332 -0.023074 0.011673 4 C -0.119239 -0.067116 0.046332 5.393670 0.109005 -0.037332 5 C 0.139239 -0.130588 -0.023074 0.109005 5.465976 0.412217 6 H -0.027316 -0.003160 0.011673 -0.037332 0.412217 0.606392 7 H -0.058272 0.025311 -0.015511 -0.032902 0.417437 -0.039856 8 H -0.000734 0.023596 -0.075762 0.468303 -0.076187 -0.008218 9 H 0.013318 0.002187 -0.018025 0.386656 -0.027437 -0.000971 10 H -0.010141 -0.016175 0.392608 -0.040017 0.015339 -0.000183 11 H -0.005449 -0.024215 0.394917 -0.029458 0.016715 -0.000180 12 F 0.034490 0.308616 0.027460 -0.021021 -0.021034 -0.000086 13 C -0.042804 0.287793 -0.028138 0.029975 -0.034255 -0.001337 14 C -0.019855 -0.043718 -0.017354 0.021484 0.033749 0.000583 15 H -0.002734 0.006778 -0.002730 -0.001674 -0.000432 0.000027 16 H 0.001404 -0.002529 0.000434 0.001055 -0.000646 -0.000002 17 H -0.002151 0.006391 0.000564 -0.004274 0.000602 0.000003 18 H -0.008917 -0.022768 -0.000526 -0.000534 0.000966 -0.000000 19 H 0.001352 -0.008262 -0.013338 -0.000715 -0.000770 0.000010 20 H 0.391061 -0.046055 -0.003170 0.014589 0.005572 -0.001815 21 H 0.397631 0.019497 -0.016230 0.021387 -0.085915 -0.011260 7 8 9 10 11 12 1 C -0.058272 -0.000734 0.013318 -0.010141 -0.005449 0.034490 2 Si 0.025311 0.023596 0.002187 -0.016175 -0.024215 0.308616 3 C -0.015511 -0.075762 -0.018025 0.392608 0.394917 0.027460 4 C -0.032902 0.468303 0.386656 -0.040017 -0.029458 -0.021021 5 C 0.417437 -0.076187 -0.027437 0.015339 0.016715 -0.021034 6 H -0.039856 -0.008218 -0.000971 -0.000183 -0.000180 -0.000086 7 H 0.592733 0.007954 -0.008248 0.000923 -0.000213 -0.000990 8 H 0.007954 0.600196 -0.039824 0.007416 -0.010824 -0.000141 9 H -0.008248 -0.039824 0.604939 -0.011768 -0.000558 -0.000025 10 H 0.000923 0.007416 -0.011768 0.561454 -0.030176 -0.002443 11 H -0.000213 -0.010824 -0.000558 -0.030176 0.572583 0.000763 12 F -0.000990 -0.000141 -0.000025 -0.002443 0.000763 9.230913 13 C 0.000009 -0.000967 -0.000663 -0.002999 0.007337 -0.063511 14 C -0.000451 -0.000213 -0.000057 0.003402 -0.006300 0.014808 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000144 0.000030 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000385 19 H 0.000006 0.000039 -0.000004 0.000089 0.000718 0.000977 20 H -0.009071 -0.000136 -0.000194 -0.000028 0.000028 -0.001224 21 H 0.007829 0.000599 -0.000096 -0.000171 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.042804 -0.019855 -0.002734 0.001404 -0.002151 -0.008917 2 Si 0.287793 -0.043718 0.006778 -0.002529 0.006391 -0.022768 3 C -0.028138 -0.017354 -0.002730 0.000434 0.000564 -0.000526 4 C 0.029975 0.021484 -0.001674 0.001055 -0.004274 -0.000534 5 C -0.034255 0.033749 -0.000432 -0.000646 0.000602 0.000966 6 H -0.001337 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000967 -0.000213 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000663 -0.000057 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002999 0.003402 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007337 -0.006300 0.000120 -0.000100 0.000876 -0.000055 12 F -0.063511 0.014808 -0.000052 -0.000152 -0.000047 -0.000385 13 C 5.910307 -0.212655 -0.057075 -0.007590 -0.063075 0.408142 14 C -0.212655 5.461375 0.426779 0.384201 0.430359 -0.037806 15 H -0.057075 0.426779 0.575558 -0.031036 -0.034841 -0.005434 16 H -0.007590 0.384201 -0.031036 0.579847 -0.031256 -0.007548 17 H -0.063075 0.430359 -0.034841 -0.031256 0.573339 0.007669 18 H 0.408142 -0.037806 -0.005434 -0.007548 0.007669 0.572373 19 H 0.393605 -0.035515 0.007520 -0.008058 -0.004830 -0.031823 20 H -0.000914 0.004171 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006450 -0.009386 0.002337 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001352 0.391061 0.397631 2 Si -0.008262 -0.046055 0.019497 3 C -0.013338 -0.003170 -0.016230 4 C -0.000715 0.014589 0.021387 5 C -0.000770 0.005572 -0.085915 6 H 0.000010 -0.001815 -0.011260 7 H 0.000006 -0.009071 0.007829 8 H 0.000039 -0.000136 0.000599 9 H -0.000004 -0.000194 -0.000096 10 H 0.000089 -0.000028 -0.000171 11 H 0.000718 0.000028 -0.000105 12 F 0.000977 -0.001224 0.000805 13 C 0.393605 -0.000914 0.006450 14 C -0.035515 0.004171 -0.009386 15 H 0.007520 -0.000064 0.002337 16 H -0.008058 -0.000002 -0.000077 17 H -0.004830 -0.000017 0.000160 18 H -0.031823 0.000078 0.000770 19 H 0.571010 -0.000090 -0.000058 20 H -0.000090 0.559610 -0.031327 21 H -0.000058 -0.031327 0.580985 Mulliken charges: 1 1 C -0.637085 2 Si 1.631905 3 C -0.721940 4 C -0.138174 5 C -0.216478 6 H 0.100812 7 H 0.113292 8 H 0.104801 9 H 0.100736 10 H 0.132949 11 H 0.113578 12 F -0.507722 13 C -0.527634 14 C -0.397601 15 H 0.117018 16 H 0.122062 17 H 0.120348 18 H 0.125822 19 H 0.128139 20 H 0.118999 21 H 0.116176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401910 2 Si 1.631905 3 C -0.475414 4 C 0.067362 5 C -0.002375 12 F -0.507722 13 C -0.273673 14 C -0.038174 APT charges: 1 1 C -0.291444 2 Si 1.590033 3 C -0.290852 4 C 0.116100 5 C 0.116934 6 H -0.057633 7 H -0.039702 8 H -0.043308 9 H -0.053966 10 H -0.016322 11 H -0.003319 12 F -0.713585 13 C -0.273352 14 C 0.085212 15 H -0.014425 16 H -0.033124 17 H -0.014706 18 H -0.021428 19 H -0.022443 20 H -0.010551 21 H -0.008120 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310115 2 Si 1.590033 3 C -0.310493 4 C 0.018826 5 C 0.019600 12 F -0.713585 13 C -0.317223 14 C 0.022956 Electronic spatial extent (au): = 1261.3049 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1637 Y= -1.8899 Z= 0.2215 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2400 YY= -63.3059 ZZ= -57.1692 XY= 0.9033 XZ= -0.1723 YZ= 0.5847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6650 YY= -4.4009 ZZ= 1.7359 XY= 0.9033 XZ= -0.1723 YZ= 0.5847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6143 YYY= 2.5871 ZZZ= -1.9555 XYY= 1.7544 XXY= 7.1109 XXZ= -1.6342 XZZ= -2.3466 YZZ= 6.5645 YYZ= 1.9336 XYZ= -1.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3590 YYYY= -476.9914 ZZZZ= -333.2700 XXXY= -3.2131 XXXZ= -3.1793 YYYX= -1.4663 YYYZ= 0.2380 ZZZX= 0.9490 ZZZY= -3.3729 XXYY= -232.4753 XXZZ= -211.1142 YYZZ= -123.8249 XXYZ= -2.4131 YYXZ= 1.2606 ZZXY= -1.3204 N-N= 4.865616807931D+02 E-N=-2.449426928300D+03 KE= 6.240372354140D+02 Exact polarizability: 102.754 -1.174 85.438 0.219 0.957 86.925 Approx polarizability: 131.165 -1.734 123.897 0.054 -0.090 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019077 -0.000046758 -0.000020442 2 14 0.000021736 0.000010796 -0.000055964 3 6 0.000034286 -0.000010829 -0.000008647 4 6 -0.000010852 -0.000034547 0.000032404 5 6 0.000001991 0.000036861 -0.000016577 6 1 0.000005029 0.000008643 -0.000001655 7 1 -0.000006545 0.000004716 -0.000005495 8 1 -0.000005326 0.000001179 0.000006389 9 1 -0.000002319 -0.000008767 0.000002995 10 1 0.000006858 -0.000000702 0.000001859 11 1 0.000003525 0.000002487 -0.000002862 12 9 -0.000058901 0.000014490 0.000028421 13 6 0.000014559 0.000018841 0.000035102 14 6 0.000013834 0.000017633 0.000000663 15 1 -0.000006097 0.000000938 0.000001710 16 1 0.000001972 0.000000649 -0.000009769 17 1 0.000008105 0.000002931 0.000002559 18 1 0.000006369 -0.000001382 0.000007364 19 1 -0.000002658 0.000005379 0.000007855 20 1 -0.000006047 -0.000012274 0.000005275 21 1 -0.000000443 -0.000010286 -0.000011186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058901 RMS 0.000017881 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 486.5654176860 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000002 -0.000002 0.000011 Rot= 1.000000 0.000022 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) = -626.034462811 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 0.63115736D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17175 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15269 -10.15263 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80765 -0.76291 Alpha occ. eigenvalues -- -0.71200 -0.65127 -0.62394 -0.56999 -0.51306 Alpha occ. eigenvalues -- -0.47216 -0.46858 -0.45085 -0.43868 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37844 -0.37625 -0.36812 Alpha occ. eigenvalues -- -0.35921 -0.35469 -0.34040 -0.33039 -0.28894 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04940 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06876 0.07179 0.07509 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10452 0.10889 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12924 0.13109 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14939 0.15253 0.16148 0.17425 Alpha virt. eigenvalues -- 0.17595 0.18218 0.19564 0.20342 0.20773 Alpha virt. eigenvalues -- 0.21186 0.21913 0.22980 0.23768 0.24741 Alpha virt. eigenvalues -- 0.25464 0.26357 0.27790 0.28764 0.29161 Alpha virt. eigenvalues -- 0.29819 0.30377 0.31742 0.33200 0.34117 Alpha virt. eigenvalues -- 0.34233 0.34822 0.35661 0.36658 0.38196 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41737 0.42024 0.43338 Alpha virt. eigenvalues -- 0.44566 0.46481 0.46953 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52108 0.53037 0.53795 0.54473 0.55795 Alpha virt. eigenvalues -- 0.56757 0.57600 0.59132 0.60149 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62495 0.63768 0.64070 0.65543 Alpha virt. eigenvalues -- 0.66368 0.67403 0.67780 0.70182 0.71175 Alpha virt. eigenvalues -- 0.71520 0.72952 0.73694 0.74222 0.74965 Alpha virt. eigenvalues -- 0.75098 0.75303 0.77354 0.78800 0.81006 Alpha virt. eigenvalues -- 0.82276 0.84566 0.87337 0.89132 0.90705 Alpha virt. eigenvalues -- 0.91390 0.93594 0.95342 0.96980 1.01132 Alpha virt. eigenvalues -- 1.02401 1.04563 1.05708 1.07072 1.09966 Alpha virt. eigenvalues -- 1.12124 1.14538 1.17269 1.18960 1.20854 Alpha virt. eigenvalues -- 1.23242 1.23724 1.25506 1.27673 1.29226 Alpha virt. eigenvalues -- 1.30106 1.31252 1.31611 1.34084 1.38600 Alpha virt. eigenvalues -- 1.38837 1.39746 1.39974 1.41732 1.45641 Alpha virt. eigenvalues -- 1.47307 1.48572 1.49197 1.50209 1.52310 Alpha virt. eigenvalues -- 1.58020 1.66669 1.67308 1.69500 1.70847 Alpha virt. eigenvalues -- 1.72897 1.76212 1.79931 1.81843 1.83332 Alpha virt. eigenvalues -- 1.84408 1.85632 1.86227 1.88306 1.89846 Alpha virt. eigenvalues -- 1.92627 1.94726 1.96221 1.98983 2.01757 Alpha virt. eigenvalues -- 2.04217 2.07621 2.09445 2.13572 2.14783 Alpha virt. eigenvalues -- 2.16202 2.17674 2.21130 2.22203 2.23644 Alpha virt. eigenvalues -- 2.25219 2.26029 2.26537 2.28127 2.30208 Alpha virt. eigenvalues -- 2.32151 2.33030 2.35843 2.36205 2.37932 Alpha virt. eigenvalues -- 2.40352 2.41723 2.44505 2.44933 2.46970 Alpha virt. eigenvalues -- 2.52259 2.55804 2.56878 2.61338 2.64123 Alpha virt. eigenvalues -- 2.72544 2.74238 2.74765 2.77025 2.78321 Alpha virt. eigenvalues -- 2.80600 2.81571 2.82773 2.83653 2.85123 Alpha virt. eigenvalues -- 2.86567 2.89627 2.91889 2.99964 3.02759 Alpha virt. eigenvalues -- 3.11908 3.19979 3.21957 3.23074 3.25845 Alpha virt. eigenvalues -- 3.27513 3.28606 3.32005 3.34370 3.38598 Alpha virt. eigenvalues -- 3.38827 3.41036 3.44246 3.44997 3.45776 Alpha virt. eigenvalues -- 3.49125 3.51538 3.53084 3.55052 3.55901 Alpha virt. eigenvalues -- 3.56994 3.59738 3.61088 3.62665 3.63846 Alpha virt. eigenvalues -- 3.64844 3.66588 3.68742 3.74371 3.75893 Alpha virt. eigenvalues -- 3.79432 3.81483 3.86310 3.89837 3.92619 Alpha virt. eigenvalues -- 4.18849 4.19491 4.21255 4.22516 4.23415 Alpha virt. eigenvalues -- 4.27917 4.31339 4.39643 4.41814 4.42418 Alpha virt. eigenvalues -- 4.46294 5.98006 6.39847 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22909 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54147 11.68302 11.73857 23.84951 23.89963 Alpha virt. eigenvalues -- 23.96666 23.99123 24.01629 24.05135 66.89882 Alpha virt. eigenvalues -- 141.47700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566362 0.297571 0.092704 -0.119636 0.139278 -0.027262 2 Si 0.297571 11.496897 0.258649 -0.067433 -0.130686 -0.003164 3 C 0.092704 0.258649 5.709179 0.046473 -0.022256 0.011710 4 C -0.119636 -0.067433 0.046473 5.393286 0.109840 -0.037383 5 C 0.139278 -0.130686 -0.022256 0.109840 5.464181 0.412179 6 H -0.027262 -0.003164 0.011710 -0.037383 0.412179 0.606423 7 H -0.058315 0.025317 -0.015546 -0.032919 0.417541 -0.039859 8 H -0.000684 0.023586 -0.075772 0.468385 -0.076266 -0.008209 9 H 0.013273 0.002229 -0.018100 0.386618 -0.027309 -0.000975 10 H -0.010057 -0.016229 0.392751 -0.040074 0.015263 -0.000183 11 H -0.005418 -0.024239 0.394881 -0.029358 0.016632 -0.000180 12 F 0.034425 0.308749 0.027572 -0.021022 -0.021144 -0.000086 13 C -0.042586 0.287651 -0.028211 0.030141 -0.034223 -0.001340 14 C -0.020059 -0.043838 -0.017146 0.021476 0.033793 0.000581 15 H -0.002717 0.006685 -0.002686 -0.001685 -0.000436 0.000026 16 H 0.001408 -0.002535 0.000430 0.001060 -0.000645 -0.000002 17 H -0.002174 0.006509 0.000544 -0.004308 0.000615 0.000003 18 H -0.008970 -0.022896 -0.000573 -0.000528 0.001017 -0.000000 19 H 0.001394 -0.008142 -0.013240 -0.000751 -0.000796 0.000011 20 H 0.390950 -0.046081 -0.003194 0.014642 0.005669 -0.001822 21 H 0.397497 0.019597 -0.016284 0.021297 -0.085715 -0.011265 7 8 9 10 11 12 1 C -0.058315 -0.000684 0.013273 -0.010057 -0.005418 0.034425 2 Si 0.025317 0.023586 0.002229 -0.016229 -0.024239 0.308749 3 C -0.015546 -0.075772 -0.018100 0.392751 0.394881 0.027572 4 C -0.032919 0.468385 0.386618 -0.040074 -0.029358 -0.021022 5 C 0.417541 -0.076266 -0.027309 0.015263 0.016632 -0.021144 6 H -0.039859 -0.008209 -0.000975 -0.000183 -0.000180 -0.000086 7 H 0.592720 0.007954 -0.008238 0.000922 -0.000213 -0.000988 8 H 0.007954 0.600124 -0.039816 0.007411 -0.010826 -0.000140 9 H -0.008238 -0.039816 0.604882 -0.011758 -0.000553 -0.000024 10 H 0.000922 0.007411 -0.011758 0.561421 -0.030173 -0.002414 11 H -0.000213 -0.010826 -0.000553 -0.030173 0.572497 0.000759 12 F -0.000988 -0.000140 -0.000024 -0.002414 0.000759 9.230824 13 C 0.000002 -0.000966 -0.000662 -0.003001 0.007372 -0.063569 14 C -0.000451 -0.000223 -0.000058 0.003382 -0.006324 0.014827 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000883 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000402 19 H 0.000006 0.000038 -0.000004 0.000087 0.000711 0.000993 20 H -0.009060 -0.000135 -0.000195 -0.000028 0.000028 -0.001232 21 H 0.007831 0.000600 -0.000095 -0.000171 -0.000105 0.000809 13 14 15 16 17 18 1 C -0.042586 -0.020059 -0.002717 0.001408 -0.002174 -0.008970 2 Si 0.287651 -0.043838 0.006685 -0.002535 0.006509 -0.022896 3 C -0.028211 -0.017146 -0.002686 0.000430 0.000544 -0.000573 4 C 0.030141 0.021476 -0.001685 0.001060 -0.004308 -0.000528 5 C -0.034223 0.033793 -0.000436 -0.000645 0.000615 0.001017 6 H -0.001340 0.000581 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000966 -0.000223 -0.000040 -0.000010 0.000147 0.000008 9 H -0.000662 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003001 0.003382 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007372 -0.006324 0.000118 -0.000101 0.000883 -0.000055 12 F -0.063569 0.014827 -0.000052 -0.000153 -0.000047 -0.000402 13 C 5.910590 -0.212916 -0.056767 -0.007590 -0.063429 0.408169 14 C -0.212916 5.461757 0.426618 0.384210 0.430530 -0.037633 15 H -0.056767 0.426618 0.575438 -0.031016 -0.034845 -0.005523 16 H -0.007590 0.384210 -0.031016 0.579857 -0.031281 -0.007470 17 H -0.063429 0.430530 -0.034845 -0.031281 0.573487 0.007674 18 H 0.408169 -0.037633 -0.005523 -0.007470 0.007674 0.572314 19 H 0.393498 -0.035649 0.007518 -0.008138 -0.004745 -0.031821 20 H -0.000922 0.004198 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006365 -0.009352 0.002328 -0.000077 0.000162 0.000776 19 20 21 1 C 0.001394 0.390950 0.397497 2 Si -0.008142 -0.046081 0.019597 3 C -0.013240 -0.003194 -0.016284 4 C -0.000751 0.014642 0.021297 5 C -0.000796 0.005669 -0.085715 6 H 0.000011 -0.001822 -0.011265 7 H 0.000006 -0.009060 0.007831 8 H 0.000038 -0.000135 0.000600 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000171 11 H 0.000711 0.000028 -0.000105 12 F 0.000993 -0.001232 0.000809 13 C 0.393498 -0.000922 0.006365 14 C -0.035649 0.004198 -0.009352 15 H 0.007518 -0.000064 0.002328 16 H -0.008138 -0.000002 -0.000077 17 H -0.004745 -0.000017 0.000162 18 H -0.031821 0.000080 0.000776 19 H 0.571107 -0.000091 -0.000058 20 H -0.000091 0.559640 -0.031333 21 H -0.000058 -0.031333 0.581046 Mulliken charges: 1 1 C -0.636982 2 Si 1.631803 3 C -0.721885 4 C -0.138121 5 C -0.216533 6 H 0.100797 7 H 0.113274 8 H 0.104831 9 H 0.100749 10 H 0.132928 11 H 0.113665 12 F -0.507685 13 C -0.527607 14 C -0.397723 15 H 0.117125 16 H 0.122051 17 H 0.120255 18 H 0.125867 19 H 0.128074 20 H 0.118969 21 H 0.116146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401867 2 Si 1.631803 3 C -0.475292 4 C 0.067459 5 C -0.002462 12 F -0.507685 13 C -0.273666 14 C -0.038291 APT charges: 1 1 C -0.291580 2 Si 1.590103 3 C -0.290706 4 C 0.116012 5 C 0.116966 6 H -0.057641 7 H -0.039695 8 H -0.043287 9 H -0.053944 10 H -0.016296 11 H -0.003307 12 F -0.713620 13 C -0.273374 14 C 0.085217 15 H -0.014425 16 H -0.033135 17 H -0.014730 18 H -0.021440 19 H -0.022418 20 H -0.010567 21 H -0.008132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310280 2 Si 1.590103 3 C -0.310309 4 C 0.018780 5 C 0.019631 12 F -0.713620 13 C -0.317233 14 C 0.022928 Electronic spatial extent (au): = 1261.2643 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1618 Y= -1.8903 Z= 0.2156 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3078 ZZ= -57.1673 XY= 0.9035 XZ= -0.1743 YZ= 0.5782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6635 YY= -4.4020 ZZ= 1.7385 XY= 0.9035 XZ= -0.1743 YZ= 0.5782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6118 YYY= 2.5864 ZZZ= -1.9515 XYY= 1.7590 XXY= 7.1099 XXZ= -1.6447 XZZ= -2.3468 YZZ= 6.5689 YYZ= 1.9228 XYZ= -1.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2743 YYYY= -477.0718 ZZZZ= -333.2177 XXXY= -3.1516 XXXZ= -3.0265 YYYX= -1.3887 YYYZ= 0.1633 ZZZX= 1.0141 ZZZY= -3.4377 XXYY= -232.4779 XXZZ= -211.0920 YYZZ= -123.8264 XXYZ= -2.4347 YYXZ= 1.2914 ZZXY= -1.3008 N-N= 4.865654176860D+02 E-N=-2.449434165175D+03 KE= 6.240372685035D+02 Exact polarizability: 102.749 -1.181 85.442 0.204 0.965 86.922 Approx polarizability: 131.158 -1.744 123.904 0.033 -0.076 124.103 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 0.000022463 -0.000056257 0.000030395 2 14 0.000002332 0.000010175 0.000115613 3 6 -0.000004426 0.000043323 0.000034806 4 6 -0.000031945 -0.000006670 0.000004707 5 6 0.000017838 0.000019265 -0.000027096 6 1 0.000007077 0.000004583 -0.000005046 7 1 -0.000004363 0.000003478 -0.000005219 8 1 -0.000006408 0.000002203 0.000002022 9 1 -0.000004915 -0.000004493 -0.000001782 10 1 0.000001741 0.000007910 0.000009757 11 1 0.000000203 0.000010808 -0.000001840 12 9 -0.000009361 -0.000015785 -0.000105918 13 6 -0.000001688 0.000002460 -0.000033529 14 6 0.000004194 0.000003683 -0.000004535 15 1 0.000007685 -0.000000767 -0.000005983 16 1 0.000001350 0.000000699 0.000007719 17 1 -0.000007221 0.000001351 -0.000004857 18 1 -0.000006060 0.000001439 -0.000007152 19 1 0.000006220 -0.000002220 -0.000006260 20 1 0.000001401 -0.000013816 0.000010079 21 1 0.000003883 -0.000011370 -0.000005879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115613 RMS 0.000024508 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 486.5927453887 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000002 0.000002 -0.000011 Rot= 1.000000 -0.000022 -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) = -626.034462844 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 0.62832940D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64782 -10.17172 -10.17088 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15287 -10.15248 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16476 -0.80774 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62393 -0.57007 -0.51307 Alpha occ. eigenvalues -- -0.47215 -0.46862 -0.45084 -0.43870 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41153 -0.37842 -0.37625 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35474 -0.34037 -0.33049 -0.28897 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04937 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06874 0.07182 0.07508 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10441 0.10907 0.12180 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13102 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14943 0.15258 0.16143 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18213 0.19567 0.20328 0.20783 Alpha virt. eigenvalues -- 0.21178 0.21918 0.22978 0.23763 0.24737 Alpha virt. eigenvalues -- 0.25461 0.26353 0.27766 0.28768 0.29159 Alpha virt. eigenvalues -- 0.29827 0.30378 0.31741 0.33210 0.34109 Alpha virt. eigenvalues -- 0.34244 0.34817 0.35669 0.36661 0.38199 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41727 0.42022 0.43335 Alpha virt. eigenvalues -- 0.44567 0.46490 0.46949 0.47241 0.48661 Alpha virt. eigenvalues -- 0.52129 0.53042 0.53808 0.54474 0.55810 Alpha virt. eigenvalues -- 0.56762 0.57606 0.59140 0.60173 0.61172 Alpha virt. eigenvalues -- 0.62014 0.62495 0.63762 0.64070 0.65542 Alpha virt. eigenvalues -- 0.66375 0.67388 0.67775 0.70193 0.71181 Alpha virt. eigenvalues -- 0.71528 0.72977 0.73696 0.74206 0.74966 Alpha virt. eigenvalues -- 0.75105 0.75304 0.77349 0.78785 0.81034 Alpha virt. eigenvalues -- 0.82258 0.84551 0.87351 0.89118 0.90705 Alpha virt. eigenvalues -- 0.91397 0.93591 0.95350 0.96933 1.01123 Alpha virt. eigenvalues -- 1.02389 1.04587 1.05730 1.07082 1.09999 Alpha virt. eigenvalues -- 1.12115 1.14535 1.17297 1.18958 1.20859 Alpha virt. eigenvalues -- 1.23269 1.23717 1.25512 1.27675 1.29228 Alpha virt. eigenvalues -- 1.30105 1.31264 1.31626 1.34022 1.38569 Alpha virt. eigenvalues -- 1.38831 1.39735 1.39997 1.41709 1.45638 Alpha virt. eigenvalues -- 1.47302 1.48583 1.49182 1.50188 1.52295 Alpha virt. eigenvalues -- 1.58040 1.66653 1.67325 1.69534 1.70865 Alpha virt. eigenvalues -- 1.72898 1.76211 1.79945 1.81842 1.83333 Alpha virt. eigenvalues -- 1.84396 1.85643 1.86250 1.88305 1.89877 Alpha virt. eigenvalues -- 1.92624 1.94774 1.96192 1.99036 2.01792 Alpha virt. eigenvalues -- 2.04212 2.07656 2.09471 2.13570 2.14742 Alpha virt. eigenvalues -- 2.16245 2.17679 2.21140 2.22215 2.23680 Alpha virt. eigenvalues -- 2.25201 2.26067 2.26556 2.28133 2.30190 Alpha virt. eigenvalues -- 2.32133 2.33038 2.35848 2.36219 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41735 2.44532 2.44942 2.46954 Alpha virt. eigenvalues -- 2.52242 2.55840 2.56828 2.61377 2.64122 Alpha virt. eigenvalues -- 2.72548 2.74232 2.74758 2.77028 2.78306 Alpha virt. eigenvalues -- 2.80606 2.81601 2.82766 2.83681 2.85132 Alpha virt. eigenvalues -- 2.86584 2.89648 2.91923 2.99935 3.02734 Alpha virt. eigenvalues -- 3.11927 3.20018 3.22013 3.23081 3.25838 Alpha virt. eigenvalues -- 3.27633 3.28655 3.32027 3.34383 3.38626 Alpha virt. eigenvalues -- 3.38833 3.41050 3.44277 3.45048 3.45841 Alpha virt. eigenvalues -- 3.49127 3.51559 3.53040 3.55008 3.55865 Alpha virt. eigenvalues -- 3.56908 3.59732 3.61060 3.62671 3.63841 Alpha virt. eigenvalues -- 3.64874 3.66615 3.68765 3.74346 3.75803 Alpha virt. eigenvalues -- 3.79423 3.81490 3.86292 3.89817 3.92642 Alpha virt. eigenvalues -- 4.18880 4.19511 4.21270 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27858 4.31283 4.39674 4.41819 4.42459 Alpha virt. eigenvalues -- 4.46293 5.98020 6.39846 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22894 9.28032 9.46733 Alpha virt. eigenvalues -- 11.54146 11.68305 11.73881 23.84947 23.89964 Alpha virt. eigenvalues -- 23.96676 23.99091 24.01642 24.05176 66.89882 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565158 0.298487 0.093455 -0.119620 0.139132 -0.027171 2 Si 0.298487 11.495756 0.258664 -0.067040 -0.130038 -0.003135 3 C 0.093455 0.258664 5.711217 0.046188 -0.024574 0.011759 4 C -0.119620 -0.067040 0.046188 5.392741 0.110206 -0.037394 5 C 0.139132 -0.130038 -0.024574 0.110206 5.464781 0.412100 6 H -0.027171 -0.003135 0.011759 -0.037394 0.412100 0.606292 7 H -0.058572 0.025303 -0.015559 -0.032946 0.417894 -0.039853 8 H -0.000872 0.023645 -0.075891 0.468439 -0.076029 -0.008159 9 H 0.013473 0.002167 -0.017898 0.386596 -0.027609 -0.001005 10 H -0.010194 -0.016159 0.392576 -0.040023 0.015383 -0.000183 11 H -0.005405 -0.024308 0.394870 -0.029376 0.016757 -0.000181 12 F 0.034472 0.308678 0.027368 -0.020974 -0.021040 -0.000085 13 C -0.042972 0.287149 -0.027186 0.029793 -0.033983 -0.001347 14 C -0.020033 -0.043027 -0.017863 0.021594 0.033635 0.000586 15 H -0.002749 0.006717 -0.002714 -0.001667 -0.000424 0.000027 16 H 0.001406 -0.002530 0.000435 0.001055 -0.000640 -0.000002 17 H -0.002131 0.006415 0.000548 -0.004257 0.000583 0.000003 18 H -0.008880 -0.022729 -0.000552 -0.000518 0.000923 -0.000000 19 H 0.001374 -0.008390 -0.013300 -0.000718 -0.000752 0.000010 20 H 0.390990 -0.045988 -0.003166 0.014658 0.005483 -0.001867 21 H 0.397678 0.019497 -0.016234 0.021376 -0.085931 -0.011209 7 8 9 10 11 12 1 C -0.058572 -0.000872 0.013473 -0.010194 -0.005405 0.034472 2 Si 0.025303 0.023645 0.002167 -0.016159 -0.024308 0.308678 3 C -0.015559 -0.075891 -0.017898 0.392576 0.394870 0.027368 4 C -0.032946 0.468439 0.386596 -0.040023 -0.029376 -0.020974 5 C 0.417894 -0.076029 -0.027609 0.015383 0.016757 -0.021040 6 H -0.039853 -0.008159 -0.001005 -0.000183 -0.000181 -0.000085 7 H 0.592505 0.007946 -0.008181 0.000922 -0.000211 -0.001000 8 H 0.007946 0.600006 -0.039819 0.007415 -0.010758 -0.000141 9 H -0.008181 -0.039819 0.604884 -0.011745 -0.000592 -0.000026 10 H 0.000922 0.007415 -0.011745 0.561380 -0.030133 -0.002457 11 H -0.000211 -0.010758 -0.000592 -0.030133 0.572467 0.000766 12 F -0.001000 -0.000141 -0.000026 -0.002457 0.000766 9.230634 13 C 0.000002 -0.001002 -0.000658 -0.003042 0.007300 -0.063555 14 C -0.000448 -0.000199 -0.000056 0.003409 -0.006264 0.014836 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000031 -0.000000 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000981 20 H -0.008974 -0.000131 -0.000196 -0.000028 0.000028 -0.001210 21 H 0.007829 0.000594 -0.000094 -0.000173 -0.000107 0.000795 13 14 15 16 17 18 1 C -0.042972 -0.020033 -0.002749 0.001406 -0.002131 -0.008880 2 Si 0.287149 -0.043027 0.006717 -0.002530 0.006415 -0.022729 3 C -0.027186 -0.017863 -0.002714 0.000435 0.000548 -0.000552 4 C 0.029793 0.021594 -0.001667 0.001055 -0.004257 -0.000518 5 C -0.033983 0.033635 -0.000424 -0.000640 0.000583 0.000923 6 H -0.001347 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000002 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001002 -0.000199 -0.000041 -0.000009 0.000143 0.000008 9 H -0.000658 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003409 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007300 -0.006264 0.000119 -0.000100 0.000871 -0.000055 12 F -0.063555 0.014836 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.910942 -0.213090 -0.057121 -0.007559 -0.063102 0.408203 14 C -0.213090 5.461494 0.426865 0.384165 0.430365 -0.037887 15 H -0.057121 0.426865 0.575591 -0.031039 -0.034851 -0.005432 16 H -0.007559 0.384165 -0.031039 0.579870 -0.031257 -0.007548 17 H -0.063102 0.430365 -0.034851 -0.031257 0.573346 0.007671 18 H 0.408203 -0.037887 -0.005432 -0.007548 0.007671 0.572358 19 H 0.393520 -0.035391 0.007520 -0.008059 -0.004834 -0.031817 20 H -0.000870 0.004152 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006344 -0.009328 0.002347 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001374 0.390990 0.397678 2 Si -0.008390 -0.045988 0.019497 3 C -0.013300 -0.003166 -0.016234 4 C -0.000718 0.014658 0.021376 5 C -0.000752 0.005483 -0.085931 6 H 0.000010 -0.001867 -0.011209 7 H 0.000005 -0.008974 0.007829 8 H 0.000039 -0.000131 0.000594 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000173 11 H 0.000718 0.000028 -0.000107 12 F 0.000981 -0.001210 0.000795 13 C 0.393520 -0.000870 0.006344 14 C -0.035391 0.004152 -0.009328 15 H 0.007520 -0.000064 0.002347 16 H -0.008059 -0.000002 -0.000077 17 H -0.004834 -0.000017 0.000160 18 H -0.031817 0.000079 0.000770 19 H 0.570993 -0.000090 -0.000058 20 H -0.000090 0.559514 -0.031270 21 H -0.000058 -0.031270 0.580804 Mulliken charges: 1 1 C -0.637026 2 Si 1.630865 3 C -0.722144 4 C -0.138114 5 C -0.215858 6 H 0.100814 7 H 0.113315 8 H 0.104818 9 H 0.100727 10 H 0.133042 11 H 0.113595 12 F -0.507399 13 C -0.527766 14 C -0.397513 15 H 0.116996 16 H 0.122044 17 H 0.120354 18 H 0.125831 19 H 0.128163 20 H 0.118969 21 H 0.116288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401770 2 Si 1.630865 3 C -0.475507 4 C 0.067431 5 C -0.001729 12 F -0.507399 13 C -0.273772 14 C -0.038119 APT charges: 1 1 C -0.291281 2 Si 1.589982 3 C -0.290708 4 C 0.115991 5 C 0.116727 6 H -0.057655 7 H -0.039601 8 H -0.043247 9 H -0.053975 10 H -0.016350 11 H -0.003324 12 F -0.713618 13 C -0.273341 14 C 0.085190 15 H -0.014426 16 H -0.033136 17 H -0.014710 18 H -0.021410 19 H -0.022438 20 H -0.010521 21 H -0.008147 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309950 2 Si 1.589982 3 C -0.310382 4 C 0.018769 5 C 0.019470 12 F -0.713618 13 C -0.317189 14 C 0.022917 Electronic spatial extent (au): = 1261.1021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8893 Z= 0.2237 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2420 YY= -63.3069 ZZ= -57.1693 XY= 0.9037 XZ= -0.1717 YZ= 0.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -4.4008 ZZ= 1.7368 XY= 0.9037 XZ= -0.1717 YZ= 0.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6112 YYY= 2.5942 ZZZ= -1.9549 XYY= 1.7569 XXY= 7.1072 XXZ= -1.6330 XZZ= -2.3452 YZZ= 6.5656 YYZ= 1.9338 XYZ= -1.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2160 YYYY= -476.9820 ZZZZ= -333.1132 XXXY= -3.1956 XXXZ= -3.1526 YYYX= -1.4031 YYYZ= 0.3128 ZZZX= 0.9764 ZZZY= -3.2572 XXYY= -232.4496 XXZZ= -211.0601 YYZZ= -123.8147 XXYZ= -2.3847 YYXZ= 1.2410 ZZXY= -1.3084 N-N= 4.865927453887D+02 E-N=-2.449488494921D+03 KE= 6.240376407552D+02 Exact polarizability: 102.751 -1.178 85.437 0.219 0.945 86.919 Approx polarizability: 131.167 -1.740 123.905 0.056 -0.107 124.105 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 -0.000022060 0.000053533 -0.000027795 2 14 -0.000002808 -0.000009583 -0.000113942 3 6 0.000004475 -0.000040526 -0.000035220 4 6 0.000032096 0.000007732 -0.000006155 5 6 -0.000017303 -0.000020489 0.000027411 6 1 -0.000007548 -0.000006721 0.000003310 7 1 0.000004038 -0.000005188 0.000007249 8 1 0.000006555 -0.000001147 -0.000005399 9 1 0.000004338 0.000006835 0.000000285 10 1 -0.000002224 -0.000004744 -0.000007670 11 1 -0.000000019 -0.000006247 0.000001581 12 9 0.000009478 0.000015868 0.000110909 13 6 0.000000857 -0.000001244 0.000034599 14 6 -0.000004740 -0.000004880 0.000002808 15 1 -0.000008205 -0.000000870 0.000002279 16 1 0.000000085 -0.000000632 -0.000009962 17 1 0.000006617 0.000000513 0.000002932 18 1 0.000006698 -0.000003467 0.000008264 19 1 -0.000005697 0.000003749 0.000009029 20 1 -0.000001400 0.000008596 -0.000008874 21 1 -0.000003234 0.000008912 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113942 RMS 0.000024502 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 486.5419058049 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000089 -0.000114 0.000006 Rot= 1.000000 -0.000001 -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) = -626.034462635 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 0.63018201D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10969 -24.64792 -10.17173 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15278 -10.15254 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63692 -3.63625 -1.16482 -0.80770 -0.76285 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62393 -0.57003 -0.51309 Alpha occ. eigenvalues -- -0.47217 -0.46860 -0.45080 -0.43864 -0.43133 Alpha occ. eigenvalues -- -0.42219 -0.41157 -0.37849 -0.37624 -0.36809 Alpha occ. eigenvalues -- -0.35921 -0.35473 -0.34039 -0.33045 -0.28893 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01412 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04937 0.05363 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07177 0.07509 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09892 0.10221 0.10447 0.10897 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13104 0.13627 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14941 0.15250 0.16148 0.17426 Alpha virt. eigenvalues -- 0.17593 0.18214 0.19566 0.20330 0.20773 Alpha virt. eigenvalues -- 0.21184 0.21905 0.22975 0.23764 0.24736 Alpha virt. eigenvalues -- 0.25467 0.26354 0.27775 0.28766 0.29160 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31738 0.33206 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34819 0.35660 0.36666 0.38195 Alpha virt. eigenvalues -- 0.38773 0.39368 0.41734 0.42026 0.43334 Alpha virt. eigenvalues -- 0.44561 0.46484 0.46949 0.47244 0.48665 Alpha virt. eigenvalues -- 0.52121 0.53029 0.53799 0.54462 0.55802 Alpha virt. eigenvalues -- 0.56757 0.57597 0.59133 0.60161 0.61163 Alpha virt. eigenvalues -- 0.62010 0.62496 0.63763 0.64068 0.65534 Alpha virt. eigenvalues -- 0.66370 0.67402 0.67773 0.70187 0.71180 Alpha virt. eigenvalues -- 0.71522 0.72968 0.73700 0.74217 0.74964 Alpha virt. eigenvalues -- 0.75098 0.75302 0.77337 0.78788 0.81014 Alpha virt. eigenvalues -- 0.82284 0.84547 0.87344 0.89109 0.90695 Alpha virt. eigenvalues -- 0.91373 0.93591 0.95327 0.96963 1.01130 Alpha virt. eigenvalues -- 1.02394 1.04585 1.05728 1.07071 1.09980 Alpha virt. eigenvalues -- 1.12122 1.14529 1.17278 1.18948 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25494 1.27674 1.29225 Alpha virt. eigenvalues -- 1.30099 1.31269 1.31617 1.34048 1.38583 Alpha virt. eigenvalues -- 1.38833 1.39737 1.39971 1.41729 1.45644 Alpha virt. eigenvalues -- 1.47297 1.48572 1.49183 1.50208 1.52304 Alpha virt. eigenvalues -- 1.58015 1.66653 1.67318 1.69506 1.70869 Alpha virt. eigenvalues -- 1.72907 1.76189 1.79935 1.81831 1.83331 Alpha virt. eigenvalues -- 1.84400 1.85637 1.86237 1.88301 1.89847 Alpha virt. eigenvalues -- 1.92618 1.94743 1.96221 1.98982 2.01777 Alpha virt. eigenvalues -- 2.04171 2.07637 2.09453 2.13562 2.14752 Alpha virt. eigenvalues -- 2.16213 2.17668 2.21140 2.22205 2.23649 Alpha virt. eigenvalues -- 2.25205 2.26051 2.26538 2.28109 2.30187 Alpha virt. eigenvalues -- 2.32152 2.33022 2.35834 2.36199 2.37921 Alpha virt. eigenvalues -- 2.40371 2.41727 2.44523 2.44916 2.46972 Alpha virt. eigenvalues -- 2.52249 2.55827 2.56849 2.61365 2.64140 Alpha virt. eigenvalues -- 2.72526 2.74218 2.74757 2.77018 2.78314 Alpha virt. eigenvalues -- 2.80588 2.81587 2.82769 2.83656 2.85117 Alpha virt. eigenvalues -- 2.86561 2.89635 2.91892 2.99942 3.02748 Alpha virt. eigenvalues -- 3.11913 3.20012 3.21978 3.23072 3.25842 Alpha virt. eigenvalues -- 3.27568 3.28598 3.31984 3.34368 3.38631 Alpha virt. eigenvalues -- 3.38845 3.41039 3.44274 3.45004 3.45819 Alpha virt. eigenvalues -- 3.49151 3.51550 3.53046 3.55030 3.55889 Alpha virt. eigenvalues -- 3.56921 3.59736 3.61072 3.62667 3.63842 Alpha virt. eigenvalues -- 3.64869 3.66605 3.68750 3.74352 3.75844 Alpha virt. eigenvalues -- 3.79424 3.81478 3.86339 3.89828 3.92637 Alpha virt. eigenvalues -- 4.18860 4.19503 4.21263 4.22521 4.23413 Alpha virt. eigenvalues -- 4.27881 4.31321 4.39660 4.41795 4.42423 Alpha virt. eigenvalues -- 4.46293 5.97990 6.39843 6.43006 6.48861 Alpha virt. eigenvalues -- 9.10138 9.10402 9.22893 9.28011 9.46717 Alpha virt. eigenvalues -- 11.54150 11.68260 11.73869 23.84948 23.89954 Alpha virt. eigenvalues -- 23.96672 23.99103 24.01630 24.05159 66.89864 Alpha virt. eigenvalues -- 141.47678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565333 0.298734 0.092951 -0.119613 0.139077 -0.027238 2 Si 0.298734 11.495993 0.258904 -0.067359 -0.130554 -0.003133 3 C 0.092951 0.258904 5.709308 0.046658 -0.023146 0.011706 4 C -0.119613 -0.067359 0.046658 5.392752 0.110176 -0.037380 5 C 0.139077 -0.130554 -0.023146 0.110176 5.464221 0.412177 6 H -0.027238 -0.003133 0.011706 -0.037380 0.412177 0.606362 7 H -0.058489 0.025331 -0.015570 -0.032929 0.417750 -0.039861 8 H -0.000789 0.023601 -0.075831 0.468457 -0.076164 -0.008189 9 H 0.013422 0.002199 -0.018024 0.386630 -0.027501 -0.000991 10 H -0.010063 -0.016273 0.392665 -0.039922 0.015230 -0.000183 11 H -0.005441 -0.024230 0.394886 -0.029443 0.016718 -0.000180 12 F 0.034398 0.308759 0.027439 -0.021017 -0.021080 -0.000085 13 C -0.042910 0.287528 -0.027759 0.029989 -0.034006 -0.001345 14 C -0.020024 -0.043667 -0.017425 0.021600 0.033686 0.000582 15 H -0.002739 0.006653 -0.002693 -0.001683 -0.000412 0.000027 16 H 0.001408 -0.002503 0.000434 0.001055 -0.000643 -0.000002 17 H -0.002147 0.006417 0.000534 -0.004260 0.000601 0.000003 18 H -0.008921 -0.022864 -0.000547 -0.000514 0.000964 -0.000000 19 H 0.001398 -0.008278 -0.013290 -0.000735 -0.000776 0.000011 20 H 0.390902 -0.046028 -0.003167 0.014652 0.005615 -0.001860 21 H 0.397629 0.019591 -0.016368 0.021382 -0.085901 -0.011227 7 8 9 10 11 12 1 C -0.058489 -0.000789 0.013422 -0.010063 -0.005441 0.034398 2 Si 0.025331 0.023601 0.002199 -0.016273 -0.024230 0.308759 3 C -0.015570 -0.075831 -0.018024 0.392665 0.394886 0.027439 4 C -0.032929 0.468457 0.386630 -0.039922 -0.029443 -0.021017 5 C 0.417750 -0.076164 -0.027501 0.015230 0.016718 -0.021080 6 H -0.039861 -0.008189 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592611 0.007951 -0.008203 0.000922 -0.000212 -0.000994 8 H 0.007951 0.600081 -0.039818 0.007411 -0.010817 -0.000140 9 H -0.008203 -0.039818 0.604872 -0.011764 -0.000557 -0.000025 10 H 0.000922 0.007411 -0.011764 0.561493 -0.030170 -0.002416 11 H -0.000212 -0.010817 -0.000557 -0.030170 0.572547 0.000758 12 F -0.000994 -0.000140 -0.000025 -0.002416 0.000758 9.230374 13 C -0.000003 -0.000990 -0.000657 -0.003008 0.007347 -0.063309 14 C -0.000446 -0.000210 -0.000060 0.003391 -0.006315 0.014835 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 -0.000000 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000384 19 H 0.000005 0.000039 -0.000004 0.000088 0.000715 0.000997 20 H -0.008992 -0.000132 -0.000196 -0.000027 0.000028 -0.001212 21 H 0.007834 0.000602 -0.000094 -0.000172 -0.000106 0.000796 13 14 15 16 17 18 1 C -0.042910 -0.020024 -0.002739 0.001408 -0.002147 -0.008921 2 Si 0.287528 -0.043667 0.006653 -0.002503 0.006417 -0.022864 3 C -0.027759 -0.017425 -0.002693 0.000434 0.000534 -0.000547 4 C 0.029989 0.021600 -0.001683 0.001055 -0.004260 -0.000514 5 C -0.034006 0.033686 -0.000412 -0.000643 0.000601 0.000964 6 H -0.001345 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000990 -0.000210 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003008 0.003391 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007347 -0.006315 0.000118 -0.000101 0.000881 -0.000055 12 F -0.063309 0.014835 -0.000051 -0.000152 -0.000047 -0.000384 13 C 5.910403 -0.213087 -0.056865 -0.007702 -0.063168 0.408098 14 C -0.213087 5.462164 0.426684 0.384295 0.430366 -0.037761 15 H -0.056865 0.426684 0.575535 -0.031036 -0.034842 -0.005476 16 H -0.007702 0.384295 -0.031036 0.579855 -0.031277 -0.007525 17 H -0.063168 0.430366 -0.034842 -0.031277 0.573462 0.007676 18 H 0.408098 -0.037761 -0.005476 -0.007525 0.007676 0.572441 19 H 0.393399 -0.035509 0.007522 -0.008113 -0.004790 -0.031803 20 H -0.000867 0.004159 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006350 -0.009326 0.002338 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001398 0.390902 0.397629 2 Si -0.008278 -0.046028 0.019591 3 C -0.013290 -0.003167 -0.016368 4 C -0.000735 0.014652 0.021382 5 C -0.000776 0.005615 -0.085901 6 H 0.000011 -0.001860 -0.011227 7 H 0.000005 -0.008992 0.007834 8 H 0.000039 -0.000132 0.000602 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000997 -0.001212 0.000796 13 C 0.393399 -0.000867 0.006350 14 C -0.035509 0.004159 -0.009326 15 H 0.007522 -0.000064 0.002338 16 H -0.008113 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031803 0.000080 0.000773 19 H 0.571152 -0.000091 -0.000057 20 H -0.000091 0.559585 -0.031288 21 H -0.000057 -0.031288 0.580912 Mulliken charges: 1 1 C -0.636877 2 Si 1.631179 3 C -0.721666 4 C -0.138494 5 C -0.216033 6 H 0.100808 7 H 0.113275 8 H 0.104835 9 H 0.100735 10 H 0.132879 11 H 0.113629 12 F -0.507443 13 C -0.527438 14 C -0.397929 15 H 0.117049 16 H 0.122091 17 H 0.120266 18 H 0.125843 19 H 0.128119 20 H 0.118922 21 H 0.116250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401705 2 Si 1.631179 3 C -0.475158 4 C 0.067076 5 C -0.001951 12 F -0.507443 13 C -0.273476 14 C -0.038523 APT charges: 1 1 C -0.291485 2 Si 1.590281 3 C -0.290815 4 C 0.116032 5 C 0.116846 6 H -0.057663 7 H -0.039638 8 H -0.043277 9 H -0.053953 10 H -0.016293 11 H -0.003347 12 F -0.713657 13 C -0.273280 14 C 0.085365 15 H -0.014457 16 H -0.033131 17 H -0.014750 18 H -0.021536 19 H -0.022543 20 H -0.010506 21 H -0.008191 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310182 2 Si 1.590281 3 C -0.310455 4 C 0.018802 5 C 0.019545 12 F -0.713657 13 C -0.317360 14 C 0.023027 Electronic spatial extent (au): = 1261.4384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8887 Z= 0.2197 Tot= 1.9083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2433 YY= -63.3074 ZZ= -57.1697 XY= 0.9036 XZ= -0.1729 YZ= 0.5834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6635 YY= -4.4006 ZZ= 1.7371 XY= 0.9036 XZ= -0.1729 YZ= 0.5834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5997 YYY= 2.5978 ZZZ= -1.9517 XYY= 1.7592 XXY= 7.1104 XXZ= -1.6395 XZZ= -2.3371 YZZ= 6.5767 YYZ= 1.9278 XYZ= -1.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2791 YYYY= -477.3136 ZZZZ= -333.1749 XXXY= -3.3035 XXXZ= -3.0926 YYYX= -1.5404 YYYZ= 0.2633 ZZZX= 0.9930 ZZZY= -3.3246 XXYY= -232.5270 XXZZ= -211.0847 YYZZ= -123.8696 XXYZ= -2.4008 YYXZ= 1.2676 ZZXY= -1.3408 N-N= 4.865419058049D+02 E-N=-2.449385519784D+03 KE= 6.240365407298D+02 Exact polarizability: 102.748 -1.170 85.452 0.213 0.953 86.923 Approx polarizability: 131.156 -1.733 123.924 0.047 -0.095 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011798 0.000016430 0.000001097 2 14 -0.000093211 -0.000149038 0.000010970 3 6 0.000025132 0.000010763 0.000004613 4 6 0.000014595 -0.000007193 -0.000008654 5 6 0.000007348 -0.000004537 -0.000009503 6 1 0.000000450 -0.000001133 -0.000000749 7 1 0.000001050 -0.000001282 -0.000000790 8 1 0.000001000 -0.000000528 -0.000003271 9 1 0.000001484 0.000001013 -0.000001308 10 1 0.000002460 0.000009822 0.000012941 11 1 0.000009790 0.000008404 -0.000009267 12 9 -0.000043718 -0.000113486 0.000021975 13 6 -0.000058513 0.000096159 -0.000004745 14 6 0.000084356 0.000087926 -0.000010317 15 1 0.000012447 0.000011148 -0.000002790 16 1 0.000010517 -0.000004975 -0.000001257 17 1 0.000012780 0.000012990 -0.000002376 18 1 -0.000003705 0.000006626 0.000001354 19 1 -0.000004166 0.000008334 -0.000000058 20 1 0.000001779 0.000007499 -0.000008485 21 1 0.000006327 0.000005055 0.000010621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149038 RMS 0.000035048 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 486.6163609505 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000089 0.000114 -0.000006 Rot= 1.000000 0.000001 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) = -626.034462634 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 0.62932289D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -24.64773 -10.17173 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16098 -10.15278 -10.15256 -5.27957 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63617 -1.16470 -0.80769 -0.76298 Alpha occ. eigenvalues -- -0.71198 -0.65123 -0.62395 -0.57003 -0.51304 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45090 -0.43875 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41149 -0.37837 -0.37625 -0.36815 Alpha occ. eigenvalues -- -0.35922 -0.35471 -0.34037 -0.33044 -0.28898 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01417 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04941 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07185 0.07508 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10445 0.10899 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13107 0.13632 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14940 0.15260 0.16143 0.17421 Alpha virt. eigenvalues -- 0.17599 0.18216 0.19564 0.20340 0.20783 Alpha virt. eigenvalues -- 0.21180 0.21926 0.22984 0.23768 0.24741 Alpha virt. eigenvalues -- 0.25459 0.26355 0.27781 0.28765 0.29160 Alpha virt. eigenvalues -- 0.29825 0.30377 0.31745 0.33205 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34820 0.35670 0.36653 0.38199 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41731 0.42019 0.43339 Alpha virt. eigenvalues -- 0.44572 0.46487 0.46953 0.47240 0.48658 Alpha virt. eigenvalues -- 0.52116 0.53050 0.53804 0.54485 0.55803 Alpha virt. eigenvalues -- 0.56761 0.57609 0.59139 0.60160 0.61171 Alpha virt. eigenvalues -- 0.62021 0.62493 0.63768 0.64073 0.65552 Alpha virt. eigenvalues -- 0.66372 0.67390 0.67782 0.70188 0.71176 Alpha virt. eigenvalues -- 0.71525 0.72961 0.73690 0.74212 0.74966 Alpha virt. eigenvalues -- 0.75105 0.75304 0.77366 0.78797 0.81026 Alpha virt. eigenvalues -- 0.82250 0.84570 0.87344 0.89141 0.90715 Alpha virt. eigenvalues -- 0.91415 0.93594 0.95365 0.96950 1.01125 Alpha virt. eigenvalues -- 1.02396 1.04566 1.05711 1.07084 1.09985 Alpha virt. eigenvalues -- 1.12117 1.14544 1.17288 1.18969 1.20855 Alpha virt. eigenvalues -- 1.23265 1.23715 1.25523 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30112 1.31248 1.31620 1.34058 1.38586 Alpha virt. eigenvalues -- 1.38835 1.39744 1.40000 1.41712 1.45635 Alpha virt. eigenvalues -- 1.47313 1.48584 1.49196 1.50189 1.52301 Alpha virt. eigenvalues -- 1.58046 1.66670 1.67315 1.69528 1.70844 Alpha virt. eigenvalues -- 1.72888 1.76234 1.79941 1.81853 1.83333 Alpha virt. eigenvalues -- 1.84405 1.85638 1.86239 1.88311 1.89875 Alpha virt. eigenvalues -- 1.92633 1.94758 1.96192 1.99037 2.01772 Alpha virt. eigenvalues -- 2.04256 2.07640 2.09463 2.13581 2.14772 Alpha virt. eigenvalues -- 2.16235 2.17685 2.21129 2.22213 2.23676 Alpha virt. eigenvalues -- 2.25214 2.26046 2.26555 2.28149 2.30211 Alpha virt. eigenvalues -- 2.32132 2.33047 2.35857 2.36227 2.37945 Alpha virt. eigenvalues -- 2.40343 2.41731 2.44513 2.44959 2.46953 Alpha virt. eigenvalues -- 2.52253 2.55817 2.56858 2.61350 2.64105 Alpha virt. eigenvalues -- 2.72566 2.74252 2.74767 2.77034 2.78313 Alpha virt. eigenvalues -- 2.80618 2.81586 2.82770 2.83678 2.85139 Alpha virt. eigenvalues -- 2.86590 2.89641 2.91920 2.99957 3.02745 Alpha virt. eigenvalues -- 3.11922 3.19985 3.21992 3.23083 3.25841 Alpha virt. eigenvalues -- 3.27578 3.28663 3.32049 3.34384 3.38590 Alpha virt. eigenvalues -- 3.38816 3.41048 3.44249 3.45041 3.45798 Alpha virt. eigenvalues -- 3.49101 3.51546 3.53078 3.55029 3.55877 Alpha virt. eigenvalues -- 3.56980 3.59734 3.61077 3.62669 3.63845 Alpha virt. eigenvalues -- 3.64850 3.66598 3.68756 3.74365 3.75852 Alpha virt. eigenvalues -- 3.79432 3.81494 3.86263 3.89826 3.92624 Alpha virt. eigenvalues -- 4.18870 4.19499 4.21262 4.22512 4.23414 Alpha virt. eigenvalues -- 4.27894 4.31301 4.39657 4.41838 4.42454 Alpha virt. eigenvalues -- 4.46294 5.98036 6.39850 6.43026 6.48879 Alpha virt. eigenvalues -- 9.10159 9.10426 9.22910 9.28052 9.46750 Alpha virt. eigenvalues -- 11.54142 11.68348 11.73869 23.84950 23.89973 Alpha virt. eigenvalues -- 23.96670 23.99110 24.01642 24.05152 66.89900 Alpha virt. eigenvalues -- 141.47736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566182 0.297324 0.093205 -0.119646 0.139348 -0.027194 2 Si 0.297324 11.496657 0.258412 -0.067115 -0.130175 -0.003167 3 C 0.093205 0.258412 5.711080 0.046004 -0.023675 0.011763 4 C -0.119646 -0.067115 0.046004 5.393280 0.109869 -0.037396 5 C 0.139348 -0.130175 -0.023675 0.109869 5.464725 0.412102 6 H -0.027194 -0.003167 0.011763 -0.037396 0.412102 0.606354 7 H -0.058399 0.025290 -0.015535 -0.032936 0.417686 -0.039852 8 H -0.000767 0.023630 -0.075831 0.468367 -0.076131 -0.008179 9 H 0.013324 0.002198 -0.017974 0.386584 -0.027417 -0.000989 10 H -0.010188 -0.016114 0.392663 -0.040176 0.015415 -0.000183 11 H -0.005383 -0.024318 0.394864 -0.029291 0.016671 -0.000181 12 F 0.034500 0.308668 0.027501 -0.020980 -0.021104 -0.000085 13 C -0.042653 0.287280 -0.027642 0.029946 -0.034199 -0.001342 14 C -0.020066 -0.043202 -0.017582 0.021470 0.033741 0.000584 15 H -0.002727 0.006748 -0.002707 -0.001669 -0.000447 0.000027 16 H 0.001405 -0.002562 0.000431 0.001060 -0.000642 -0.000002 17 H -0.002158 0.006507 0.000559 -0.004305 0.000598 0.000003 18 H -0.008929 -0.022762 -0.000578 -0.000532 0.000977 -0.000000 19 H 0.001370 -0.008254 -0.013249 -0.000734 -0.000772 0.000010 20 H 0.391038 -0.046041 -0.003194 0.014648 0.005537 -0.001829 21 H 0.397546 0.019504 -0.016151 0.021291 -0.085745 -0.011247 7 8 9 10 11 12 1 C -0.058399 -0.000767 0.013324 -0.010188 -0.005383 0.034500 2 Si 0.025290 0.023630 0.002198 -0.016114 -0.024318 0.308668 3 C -0.015535 -0.075831 -0.017974 0.392663 0.394864 0.027501 4 C -0.032936 0.468367 0.386584 -0.040176 -0.029291 -0.020980 5 C 0.417686 -0.076131 -0.027417 0.015415 0.016671 -0.021104 6 H -0.039852 -0.008179 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592614 0.007949 -0.008216 0.000923 -0.000211 -0.000994 8 H 0.007949 0.600049 -0.039817 0.007416 -0.010767 -0.000141 9 H -0.008216 -0.039817 0.604895 -0.011739 -0.000587 -0.000025 10 H 0.000923 0.007416 -0.011739 0.561308 -0.030135 -0.002455 11 H -0.000211 -0.010767 -0.000587 -0.030135 0.572418 0.000766 12 F -0.000994 -0.000141 -0.000025 -0.002455 0.000766 9.231087 13 C 0.000007 -0.000977 -0.000663 -0.003034 0.007325 -0.063817 14 C -0.000453 -0.000212 -0.000054 0.003400 -0.006273 0.014829 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 0.000000 0.000872 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000409 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000977 20 H -0.009042 -0.000135 -0.000195 -0.000028 0.000028 -0.001230 21 H 0.007826 0.000592 -0.000095 -0.000172 -0.000106 0.000807 13 14 15 16 17 18 1 C -0.042653 -0.020066 -0.002727 0.001405 -0.002158 -0.008929 2 Si 0.287280 -0.043202 0.006748 -0.002562 0.006507 -0.022762 3 C -0.027642 -0.017582 -0.002707 0.000431 0.000559 -0.000578 4 C 0.029946 0.021470 -0.001669 0.001060 -0.004305 -0.000532 5 C -0.034199 0.033741 -0.000447 -0.000642 0.000598 0.000977 6 H -0.001342 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000007 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000977 -0.000212 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000663 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003034 0.003400 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007325 -0.006273 0.000119 -0.000100 0.000872 -0.000055 12 F -0.063817 0.014829 -0.000052 -0.000153 -0.000047 -0.000409 13 C 5.911124 -0.212915 -0.057023 -0.007447 -0.063362 0.408274 14 C -0.212915 5.461084 0.426799 0.384081 0.430529 -0.037759 15 H -0.057023 0.426799 0.575493 -0.031019 -0.034855 -0.005480 16 H -0.007447 0.384081 -0.031019 0.579872 -0.031260 -0.007494 17 H -0.063362 0.430529 -0.034855 -0.031260 0.573369 0.007669 18 H 0.408274 -0.037759 -0.005480 -0.007494 0.007669 0.572231 19 H 0.393618 -0.035531 0.007516 -0.008085 -0.004789 -0.031836 20 H -0.000925 0.004191 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006359 -0.009354 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001370 0.391038 0.397546 2 Si -0.008254 -0.046041 0.019504 3 C -0.013249 -0.003194 -0.016151 4 C -0.000734 0.014648 0.021291 5 C -0.000772 0.005537 -0.085745 6 H 0.000010 -0.001829 -0.011247 7 H 0.000005 -0.009042 0.007826 8 H 0.000038 -0.000135 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000977 -0.001230 0.000807 13 C 0.393618 -0.000925 0.006359 14 C -0.035531 0.004191 -0.009354 15 H 0.007516 -0.000064 0.002337 16 H -0.008085 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031836 0.000080 0.000773 19 H 0.570948 -0.000090 -0.000058 20 H -0.000090 0.559569 -0.031314 21 H -0.000058 -0.031314 0.580939 Mulliken charges: 1 1 C -0.637132 2 Si 1.631493 3 C -0.722363 4 C -0.137739 5 C -0.216359 6 H 0.100803 7 H 0.113315 8 H 0.104814 9 H 0.100740 10 H 0.133090 11 H 0.113631 12 F -0.507644 13 C -0.527934 14 C -0.397307 15 H 0.117072 16 H 0.122004 17 H 0.120344 18 H 0.125855 19 H 0.128118 20 H 0.119015 21 H 0.116184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401933 2 Si 1.631493 3 C -0.475642 4 C 0.067815 5 C -0.002241 12 F -0.507644 13 C -0.273961 14 C -0.037888 APT charges: 1 1 C -0.291377 2 Si 1.589808 3 C -0.290599 4 C 0.115970 5 C 0.116846 6 H -0.057632 7 H -0.039657 8 H -0.043257 9 H -0.053966 10 H -0.016353 11 H -0.003284 12 F -0.713582 13 C -0.273437 14 C 0.085042 15 H -0.014393 16 H -0.033140 17 H -0.014690 18 H -0.021313 19 H -0.022312 20 H -0.010583 21 H -0.008088 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310048 2 Si 1.589808 3 C -0.310236 4 C 0.018747 5 C 0.019556 12 F -0.713582 13 C -0.317063 14 C 0.022818 Electronic spatial extent (au): = 1260.9279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1617 Y= -1.8909 Z= 0.2196 Tot= 1.9104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2411 YY= -63.3073 ZZ= -57.1668 XY= 0.9036 XZ= -0.1731 YZ= 0.5832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6640 YY= -4.4022 ZZ= 1.7382 XY= 0.9036 XZ= -0.1731 YZ= 0.5832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6232 YYY= 2.5828 ZZZ= -1.9547 XYY= 1.7567 XXY= 7.1067 XXZ= -1.6382 XZZ= -2.3549 YZZ= 6.5579 YYZ= 1.9288 XYZ= -1.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2114 YYYY= -476.7400 ZZZZ= -333.1558 XXXY= -3.0439 XXXZ= -3.0864 YYYX= -1.2514 YYYZ= 0.2128 ZZZX= 0.9975 ZZZY= -3.3702 XXYY= -232.4004 XXZZ= -211.0674 YYZZ= -123.7714 XXYZ= -2.4186 YYXZ= 1.2649 ZZXY= -1.2685 N-N= 4.866163609505D+02 E-N=-2.449537357551D+03 KE= 6.240383848465D+02 Exact polarizability: 102.752 -1.189 85.427 0.210 0.958 86.919 Approx polarizability: 131.169 -1.751 123.885 0.042 -0.088 124.103 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 -0.000011861 -0.000019218 0.000001538 2 14 0.000093050 0.000148975 -0.000009373 3 6 -0.000025230 -0.000007653 -0.000005967 4 6 -0.000014667 0.000008554 0.000007413 5 6 -0.000007357 0.000003086 0.000009353 6 1 -0.000000355 -0.000001507 -0.000000450 7 1 -0.000000901 0.000000347 0.000002531 8 1 -0.000001102 0.000001137 0.000000005 9 1 -0.000001599 0.000001225 -0.000000447 10 1 -0.000003441 -0.000007266 -0.000010411 11 1 -0.000009165 -0.000003297 0.000009528 12 9 0.000044098 0.000114235 -0.000017009 13 6 0.000058543 -0.000096104 0.000005927 14 6 -0.000085508 -0.000088675 0.000008481 15 1 -0.000012679 -0.000012817 -0.000000086 16 1 -0.000009067 0.000005052 -0.000000984 17 1 -0.000013202 -0.000011230 -0.000000274 18 1 0.000003838 -0.000008260 0.000000709 19 1 0.000004125 -0.000006555 0.000001813 20 1 -0.000001920 -0.000012617 0.000009838 21 1 -0.000005599 -0.000007412 -0.000012135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148975 RMS 0.000035109 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 486.6600085176 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000034 0.000067 -0.000002 Rot= 1.000000 0.000006 -0.000003 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) = -626.034462275 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63020103D+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= 6.62D+01 1.74D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.68 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 -- -66.10950 -24.64777 -10.17177 -10.17090 -10.17071 Alpha occ. eigenvalues -- -10.16085 -10.15279 -10.15255 -5.27950 -3.64030 Alpha occ. eigenvalues -- -3.63677 -3.63611 -1.16475 -0.80776 -0.76290 Alpha occ. eigenvalues -- -0.71208 -0.65127 -0.62391 -0.57007 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46865 -0.45083 -0.43866 -0.43137 Alpha occ. eigenvalues -- -0.42215 -0.41155 -0.37840 -0.37623 -0.36812 Alpha occ. eigenvalues -- -0.35917 -0.35488 -0.34042 -0.33047 -0.28885 Alpha occ. eigenvalues -- -0.28355 Alpha virt. eigenvalues -- -0.00843 0.00792 0.01417 0.01735 0.02557 Alpha virt. eigenvalues -- 0.03857 0.04259 0.04939 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06881 0.07179 0.07509 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10225 0.10454 0.10911 0.12186 Alpha virt. eigenvalues -- 0.12250 0.12928 0.13109 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14940 0.15264 0.16158 0.17426 Alpha virt. eigenvalues -- 0.17597 0.18216 0.19568 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21183 0.21916 0.22980 0.23764 0.24737 Alpha virt. eigenvalues -- 0.25465 0.26352 0.27781 0.28767 0.29161 Alpha virt. eigenvalues -- 0.29824 0.30377 0.31748 0.33208 0.34119 Alpha virt. eigenvalues -- 0.34237 0.34827 0.35672 0.36672 0.38194 Alpha virt. eigenvalues -- 0.38779 0.39372 0.41734 0.42023 0.43335 Alpha virt. eigenvalues -- 0.44566 0.46485 0.46948 0.47237 0.48658 Alpha virt. eigenvalues -- 0.52115 0.53049 0.53806 0.54478 0.55799 Alpha virt. eigenvalues -- 0.56762 0.57602 0.59138 0.60166 0.61177 Alpha virt. eigenvalues -- 0.62023 0.62506 0.63762 0.64077 0.65544 Alpha virt. eigenvalues -- 0.66372 0.67405 0.67786 0.70186 0.71179 Alpha virt. eigenvalues -- 0.71525 0.72973 0.73708 0.74231 0.74971 Alpha virt. eigenvalues -- 0.75102 0.75312 0.77357 0.78802 0.81041 Alpha virt. eigenvalues -- 0.82283 0.84554 0.87331 0.89133 0.90697 Alpha virt. eigenvalues -- 0.91410 0.93594 0.95357 0.96969 1.01137 Alpha virt. eigenvalues -- 1.02412 1.04575 1.05726 1.07084 1.09986 Alpha virt. eigenvalues -- 1.12133 1.14527 1.17278 1.18951 1.20879 Alpha virt. eigenvalues -- 1.23274 1.23729 1.25514 1.27678 1.29228 Alpha virt. eigenvalues -- 1.30099 1.31265 1.31627 1.34051 1.38591 Alpha virt. eigenvalues -- 1.38837 1.39739 1.39994 1.41739 1.45664 Alpha virt. eigenvalues -- 1.47311 1.48576 1.49196 1.50215 1.52311 Alpha virt. eigenvalues -- 1.58006 1.66677 1.67325 1.69505 1.70882 Alpha virt. eigenvalues -- 1.72906 1.76245 1.79944 1.81843 1.83334 Alpha virt. eigenvalues -- 1.84400 1.85625 1.86236 1.88311 1.89872 Alpha virt. eigenvalues -- 1.92630 1.94759 1.96234 1.99026 2.01770 Alpha virt. eigenvalues -- 2.04224 2.07641 2.09473 2.13569 2.14774 Alpha virt. eigenvalues -- 2.16240 2.17678 2.21152 2.22206 2.23662 Alpha virt. eigenvalues -- 2.25223 2.26048 2.26557 2.28136 2.30223 Alpha virt. eigenvalues -- 2.32161 2.33044 2.35841 2.36211 2.37938 Alpha virt. eigenvalues -- 2.40357 2.41749 2.44522 2.44943 2.46986 Alpha virt. eigenvalues -- 2.52265 2.55868 2.56896 2.61378 2.64133 Alpha virt. eigenvalues -- 2.72546 2.74244 2.74762 2.77030 2.78329 Alpha virt. eigenvalues -- 2.80603 2.81607 2.82788 2.83685 2.85134 Alpha virt. eigenvalues -- 2.86594 2.89651 2.91916 2.99964 3.02765 Alpha virt. eigenvalues -- 3.11948 3.20011 3.21982 3.23092 3.25846 Alpha virt. eigenvalues -- 3.27571 3.28630 3.32027 3.34365 3.38629 Alpha virt. eigenvalues -- 3.38836 3.41055 3.44277 3.45021 3.45810 Alpha virt. eigenvalues -- 3.49156 3.51565 3.53088 3.55049 3.55897 Alpha virt. eigenvalues -- 3.56944 3.59741 3.61082 3.62674 3.63853 Alpha virt. eigenvalues -- 3.64880 3.66613 3.68778 3.74372 3.75861 Alpha virt. eigenvalues -- 3.79381 3.81500 3.86314 3.89801 3.92632 Alpha virt. eigenvalues -- 4.18869 4.19502 4.21265 4.22524 4.23419 Alpha virt. eigenvalues -- 4.27887 4.31318 4.39689 4.41820 4.42441 Alpha virt. eigenvalues -- 4.46289 5.98053 6.39858 6.43025 6.48880 Alpha virt. eigenvalues -- 9.10157 9.10424 9.22925 9.28055 9.46757 Alpha virt. eigenvalues -- 11.54209 11.68323 11.73932 23.84944 23.89985 Alpha virt. eigenvalues -- 23.96680 23.99104 24.01647 24.05172 66.89904 Alpha virt. eigenvalues -- 141.47772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567113 0.297801 0.093750 -0.119907 0.138432 -0.027091 2 Si 0.297801 11.495156 0.258588 -0.066950 -0.130561 -0.003185 3 C 0.093750 0.258588 5.711025 0.045323 -0.023338 0.011730 4 C -0.119907 -0.066950 0.045323 5.393521 0.110267 -0.037382 5 C 0.138432 -0.130561 -0.023338 0.110267 5.464747 0.412033 6 H -0.027091 -0.003185 0.011730 -0.037382 0.412033 0.606365 7 H -0.058546 0.025398 -0.015649 -0.032915 0.417820 -0.039840 8 H -0.000839 0.023677 -0.075898 0.468541 -0.076216 -0.008177 9 H 0.013380 0.002169 -0.017921 0.386555 -0.027478 -0.000994 10 H -0.010186 -0.016186 0.392642 -0.039868 0.015287 -0.000183 11 H -0.005435 -0.024207 0.394814 -0.029270 0.016642 -0.000180 12 F 0.034593 0.308651 0.027522 -0.021081 -0.021128 -0.000084 13 C -0.042738 0.287393 -0.027291 0.029784 -0.034308 -0.001345 14 C -0.020144 -0.043189 -0.017813 0.021744 0.033848 0.000583 15 H -0.002729 0.006673 -0.002687 -0.001687 -0.000420 0.000027 16 H 0.001407 -0.002551 0.000441 0.001057 -0.000643 -0.000002 17 H -0.002141 0.006470 0.000541 -0.004285 0.000595 0.000003 18 H -0.008902 -0.022862 -0.000565 -0.000515 0.000965 -0.000000 19 H 0.001387 -0.008289 -0.013261 -0.000745 -0.000766 0.000011 20 H 0.390941 -0.046014 -0.003213 0.014607 0.005677 -0.001842 21 H 0.397503 0.019570 -0.016325 0.021353 -0.085660 -0.011234 7 8 9 10 11 12 1 C -0.058546 -0.000839 0.013380 -0.010186 -0.005435 0.034593 2 Si 0.025398 0.023677 0.002169 -0.016186 -0.024207 0.308651 3 C -0.015649 -0.075898 -0.017921 0.392642 0.394814 0.027522 4 C -0.032915 0.468541 0.386555 -0.039868 -0.029270 -0.021081 5 C 0.417820 -0.076216 -0.027478 0.015287 0.016642 -0.021128 6 H -0.039840 -0.008177 -0.000994 -0.000183 -0.000180 -0.000084 7 H 0.592561 0.007951 -0.008202 0.000927 -0.000212 -0.001002 8 H 0.007951 0.600007 -0.039795 0.007409 -0.010819 -0.000142 9 H -0.008202 -0.039795 0.604879 -0.011748 -0.000567 -0.000025 10 H 0.000927 0.007409 -0.011748 0.561388 -0.030170 -0.002448 11 H -0.000212 -0.010819 -0.000567 -0.030170 0.572474 0.000760 12 F -0.001002 -0.000142 -0.000025 -0.002448 0.000760 9.231057 13 C -0.000001 -0.000979 -0.000656 -0.003019 0.007307 -0.063742 14 C -0.000448 -0.000211 -0.000061 0.003405 -0.006299 0.014928 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000883 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000412 19 H 0.000005 0.000039 -0.000004 0.000087 0.000717 0.000978 20 H -0.009033 -0.000133 -0.000195 -0.000027 0.000028 -0.001226 21 H 0.007827 0.000602 -0.000095 -0.000170 -0.000105 0.000798 13 14 15 16 17 18 1 C -0.042738 -0.020144 -0.002729 0.001407 -0.002141 -0.008902 2 Si 0.287393 -0.043189 0.006673 -0.002551 0.006470 -0.022862 3 C -0.027291 -0.017813 -0.002687 0.000441 0.000541 -0.000565 4 C 0.029784 0.021744 -0.001687 0.001057 -0.004285 -0.000515 5 C -0.034308 0.033848 -0.000420 -0.000643 0.000595 0.000965 6 H -0.001345 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000979 -0.000211 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000656 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003019 0.003405 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007307 -0.006299 0.000119 -0.000101 0.000883 -0.000055 12 F -0.063742 0.014928 -0.000052 -0.000153 -0.000047 -0.000412 13 C 5.912329 -0.214470 -0.056937 -0.007559 -0.063286 0.408215 14 C -0.214470 5.463182 0.426731 0.384194 0.430431 -0.037781 15 H -0.056937 0.426731 0.575572 -0.031038 -0.034857 -0.005481 16 H -0.007559 0.384194 -0.031038 0.579916 -0.031283 -0.007519 17 H -0.063286 0.430431 -0.034857 -0.031283 0.573510 0.007678 18 H 0.408215 -0.037781 -0.005481 -0.007519 0.007678 0.572362 19 H 0.393521 -0.035536 0.007523 -0.008110 -0.004791 -0.031811 20 H -0.000915 0.004192 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006364 -0.009349 0.002336 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001387 0.390941 0.397503 2 Si -0.008289 -0.046014 0.019570 3 C -0.013261 -0.003213 -0.016325 4 C -0.000745 0.014607 0.021353 5 C -0.000766 0.005677 -0.085660 6 H 0.000011 -0.001842 -0.011234 7 H 0.000005 -0.009033 0.007827 8 H 0.000039 -0.000133 0.000602 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000170 11 H 0.000717 0.000028 -0.000105 12 F 0.000978 -0.001226 0.000798 13 C 0.393521 -0.000915 0.006364 14 C -0.035536 0.004192 -0.009349 15 H 0.007523 -0.000064 0.002336 16 H -0.008110 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031811 0.000079 0.000774 19 H 0.571065 -0.000090 -0.000057 20 H -0.000090 0.559522 -0.031306 21 H -0.000057 -0.031306 0.580855 Mulliken charges: 1 1 C -0.637649 2 Si 1.632446 3 C -0.722414 4 C -0.138146 5 C -0.215796 6 H 0.100789 7 H 0.113336 8 H 0.104880 9 H 0.100722 10 H 0.132939 11 H 0.113675 12 F -0.507745 13 C -0.527667 14 C -0.397937 15 H 0.117038 16 H 0.122033 17 H 0.120252 18 H 0.125852 19 H 0.128125 20 H 0.119030 21 H 0.116236 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402383 2 Si 1.632446 3 C -0.475801 4 C 0.067456 5 C -0.001671 12 F -0.507745 13 C -0.273690 14 C -0.038613 APT charges: 1 1 C -0.291826 2 Si 1.590593 3 C -0.291117 4 C 0.116044 5 C 0.116869 6 H -0.057658 7 H -0.039624 8 H -0.043251 9 H -0.053964 10 H -0.016195 11 H -0.003201 12 F -0.713603 13 C -0.273777 14 C 0.085412 15 H -0.014471 16 H -0.033177 17 H -0.014778 18 H -0.021413 19 H -0.022431 20 H -0.010412 21 H -0.008022 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310261 2 Si 1.590593 3 C -0.310513 4 C 0.018830 5 C 0.019587 12 F -0.713603 13 C -0.317621 14 C 0.022987 Electronic spatial extent (au): = 1260.6929 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1565 Y= -1.8898 Z= 0.2200 Tot= 1.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2490 YY= -63.3046 ZZ= -57.1631 XY= 0.9053 XZ= -0.1728 YZ= 0.5848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6566 YY= -4.3991 ZZ= 1.7425 XY= 0.9053 XZ= -0.1728 YZ= 0.5848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5864 YYY= 2.5937 ZZZ= -1.9536 XYY= 1.7683 XXY= 7.1110 XXZ= -1.6401 XZZ= -2.3408 YZZ= 6.5649 YYZ= 1.9288 XYZ= -1.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7255 YYYY= -476.7783 ZZZZ= -333.2832 XXXY= -3.2426 XXXZ= -3.0894 YYYX= -1.4502 YYYZ= 0.2334 ZZZX= 0.9832 ZZZY= -3.3632 XXYY= -232.3469 XXZZ= -211.0103 YYZZ= -123.8010 XXYZ= -2.4102 YYXZ= 1.2681 ZZXY= -1.3112 N-N= 4.866600085176D+02 E-N=-2.449626186320D+03 KE= 6.240401229497D+02 Exact polarizability: 102.706 -1.179 85.419 0.213 0.955 86.916 Approx polarizability: 131.103 -1.744 123.874 0.048 -0.091 124.095 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065184 -0.000016902 -0.000093164 2 14 -0.000231562 0.000143041 -0.000017349 3 6 0.000061337 -0.000038866 0.000087787 4 6 0.000100718 -0.000069980 0.000023923 5 6 0.000109617 -0.000042218 -0.000020036 6 1 0.000004179 -0.000003767 0.000003565 7 1 0.000012322 -0.000006204 -0.000001665 8 1 0.000011269 -0.000006574 0.000001163 9 1 0.000005505 -0.000001906 -0.000004036 10 1 0.000008236 0.000002751 0.000016523 11 1 0.000013190 0.000003418 -0.000002789 12 9 0.000056954 0.000139601 0.000011131 13 6 -0.000168175 -0.000009436 0.000004956 14 6 -0.000028085 -0.000052164 0.000003702 15 1 0.000002296 -0.000001506 -0.000001619 16 1 -0.000000317 -0.000013295 0.000000422 17 1 0.000001511 0.000000491 -0.000001675 18 1 -0.000018197 -0.000005363 0.000001344 19 1 -0.000017039 -0.000004371 0.000001034 20 1 0.000005731 -0.000010183 0.000000363 21 1 0.000005328 -0.000006568 -0.000013580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231562 RMS 0.000054543 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 486.4983129759 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000034 -0.000067 0.000002 Rot= 1.000000 -0.000006 0.000003 -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) = -626.034462286 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62930105D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10978 -24.64787 -10.17170 -10.17081 -10.17079 Alpha occ. eigenvalues -- -10.16114 -10.15277 -10.15256 -5.27971 -3.64051 Alpha occ. eigenvalues -- -3.63700 -3.63631 -1.16476 -0.80764 -0.76293 Alpha occ. eigenvalues -- -0.71189 -0.65122 -0.62396 -0.57000 -0.51306 Alpha occ. eigenvalues -- -0.47210 -0.46856 -0.45087 -0.43872 -0.43127 Alpha occ. eigenvalues -- -0.42216 -0.41151 -0.37847 -0.37627 -0.36812 Alpha occ. eigenvalues -- -0.35926 -0.35456 -0.34035 -0.33042 -0.28906 Alpha occ. eigenvalues -- -0.28340 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04939 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06868 0.07182 0.07508 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10220 0.10438 0.10885 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12922 0.13102 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14942 0.15246 0.16134 0.17421 Alpha virt. eigenvalues -- 0.17596 0.18215 0.19563 0.20333 0.20779 Alpha virt. eigenvalues -- 0.21181 0.21916 0.22979 0.23767 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26358 0.27774 0.28764 0.29159 Alpha virt. eigenvalues -- 0.29822 0.30377 0.31734 0.33203 0.34108 Alpha virt. eigenvalues -- 0.34239 0.34813 0.35659 0.36647 0.38200 Alpha virt. eigenvalues -- 0.38772 0.39358 0.41730 0.42022 0.43339 Alpha virt. eigenvalues -- 0.44568 0.46486 0.46954 0.47247 0.48665 Alpha virt. eigenvalues -- 0.52122 0.53031 0.53797 0.54469 0.55807 Alpha virt. eigenvalues -- 0.56756 0.57604 0.59134 0.60156 0.61157 Alpha virt. eigenvalues -- 0.62008 0.62484 0.63768 0.64064 0.65542 Alpha virt. eigenvalues -- 0.66371 0.67386 0.67770 0.70189 0.71177 Alpha virt. eigenvalues -- 0.71522 0.72955 0.73683 0.74198 0.74959 Alpha virt. eigenvalues -- 0.75100 0.75294 0.77346 0.78784 0.80999 Alpha virt. eigenvalues -- 0.82251 0.84563 0.87357 0.89116 0.90713 Alpha virt. eigenvalues -- 0.91377 0.93590 0.95336 0.96944 1.01118 Alpha virt. eigenvalues -- 1.02378 1.04575 1.05713 1.07071 1.09979 Alpha virt. eigenvalues -- 1.12106 1.14546 1.17288 1.18967 1.20833 Alpha virt. eigenvalues -- 1.23237 1.23712 1.25504 1.27671 1.29227 Alpha virt. eigenvalues -- 1.30112 1.31251 1.31610 1.34055 1.38578 Alpha virt. eigenvalues -- 1.38831 1.39742 1.39977 1.41702 1.45615 Alpha virt. eigenvalues -- 1.47299 1.48580 1.49182 1.50182 1.52293 Alpha virt. eigenvalues -- 1.58055 1.66646 1.67309 1.69529 1.70831 Alpha virt. eigenvalues -- 1.72890 1.76178 1.79932 1.81842 1.83331 Alpha virt. eigenvalues -- 1.84404 1.85650 1.86242 1.88301 1.89850 Alpha virt. eigenvalues -- 1.92621 1.94742 1.96180 1.98993 2.01779 Alpha virt. eigenvalues -- 2.04204 2.07636 2.09444 2.13573 2.14751 Alpha virt. eigenvalues -- 2.16207 2.17674 2.21118 2.22212 2.23663 Alpha virt. eigenvalues -- 2.25197 2.26049 2.26536 2.28123 2.30176 Alpha virt. eigenvalues -- 2.32124 2.33024 2.35850 2.36214 2.37927 Alpha virt. eigenvalues -- 2.40357 2.41709 2.44515 2.44932 2.46939 Alpha virt. eigenvalues -- 2.52237 2.55774 2.56811 2.61338 2.64112 Alpha virt. eigenvalues -- 2.72546 2.74226 2.74762 2.77022 2.78298 Alpha virt. eigenvalues -- 2.80603 2.81566 2.82750 2.83649 2.85122 Alpha virt. eigenvalues -- 2.86557 2.89624 2.91896 2.99936 3.02728 Alpha virt. eigenvalues -- 3.11887 3.19987 3.21989 3.23063 3.25838 Alpha virt. eigenvalues -- 3.27575 3.28631 3.32006 3.34388 3.38594 Alpha virt. eigenvalues -- 3.38824 3.41031 3.44246 3.45024 3.45808 Alpha virt. eigenvalues -- 3.49096 3.51532 3.53036 3.55010 3.55868 Alpha virt. eigenvalues -- 3.56957 3.59728 3.61067 3.62663 3.63834 Alpha virt. eigenvalues -- 3.64839 3.66590 3.68728 3.74344 3.75836 Alpha virt. eigenvalues -- 3.79474 3.81474 3.86287 3.89852 3.92629 Alpha virt. eigenvalues -- 4.18861 4.19500 4.21261 4.22509 4.23408 Alpha virt. eigenvalues -- 4.27889 4.31304 4.39628 4.41811 4.42439 Alpha virt. eigenvalues -- 4.46298 5.97973 6.39835 6.43007 6.48860 Alpha virt. eigenvalues -- 9.10140 9.10404 9.22878 9.28008 9.46711 Alpha virt. eigenvalues -- 11.54084 11.68284 11.73806 23.84954 23.89943 Alpha virt. eigenvalues -- 23.96663 23.99109 24.01625 24.05139 66.89860 Alpha virt. eigenvalues -- 141.47642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564396 0.298258 0.092406 -0.119355 0.139992 -0.027340 2 Si 0.298258 11.497500 0.258726 -0.067522 -0.130169 -0.003115 3 C 0.092406 0.258726 5.709362 0.047339 -0.023487 0.011739 4 C -0.119355 -0.067522 0.047339 5.392511 0.109780 -0.037394 5 C 0.139992 -0.130169 -0.023487 0.109780 5.464204 0.412246 6 H -0.027340 -0.003115 0.011739 -0.037394 0.412246 0.606351 7 H -0.058343 0.025223 -0.015455 -0.032950 0.417617 -0.039873 8 H -0.000716 0.023553 -0.075764 0.468283 -0.076079 -0.008191 9 H 0.013366 0.002227 -0.018077 0.386660 -0.027440 -0.000987 10 H -0.010064 -0.016202 0.392685 -0.040229 0.015358 -0.000183 11 H -0.005389 -0.024340 0.394936 -0.029464 0.016747 -0.000181 12 F 0.034305 0.308775 0.027419 -0.020916 -0.021056 -0.000086 13 C -0.042818 0.287409 -0.028106 0.030150 -0.033901 -0.001342 14 C -0.019949 -0.043677 -0.017196 0.021327 0.033582 0.000583 15 H -0.002737 0.006728 -0.002713 -0.001666 -0.000439 0.000027 16 H 0.001406 -0.002513 0.000424 0.001058 -0.000642 -0.000002 17 H -0.002164 0.006454 0.000552 -0.004280 0.000604 0.000003 18 H -0.008949 -0.022763 -0.000560 -0.000530 0.000975 -0.000000 19 H 0.001381 -0.008243 -0.013279 -0.000724 -0.000782 0.000010 20 H 0.390999 -0.046055 -0.003148 0.014692 0.005476 -0.001847 21 H 0.397672 0.019525 -0.016192 0.021319 -0.085986 -0.011240 7 8 9 10 11 12 1 C -0.058343 -0.000716 0.013366 -0.010064 -0.005389 0.034305 2 Si 0.025223 0.023553 0.002227 -0.016202 -0.024340 0.308775 3 C -0.015455 -0.075764 -0.018077 0.392685 0.394936 0.027419 4 C -0.032950 0.468283 0.386660 -0.040229 -0.029464 -0.020916 5 C 0.417617 -0.076079 -0.027440 0.015358 0.016747 -0.021056 6 H -0.039873 -0.008191 -0.000987 -0.000183 -0.000181 -0.000086 7 H 0.592664 0.007949 -0.008217 0.000918 -0.000212 -0.000986 8 H 0.007949 0.600123 -0.039840 0.007417 -0.010765 -0.000139 9 H -0.008217 -0.039840 0.604888 -0.011756 -0.000577 -0.000025 10 H 0.000918 0.007417 -0.011756 0.561414 -0.030136 -0.002422 11 H -0.000212 -0.010765 -0.000577 -0.030136 0.572491 0.000764 12 F -0.000986 -0.000139 -0.000025 -0.002422 0.000764 9.230403 13 C 0.000004 -0.000988 -0.000664 -0.003023 0.007365 -0.063383 14 C -0.000451 -0.000211 -0.000053 0.003386 -0.006289 0.014736 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000144 0.000031 -0.000000 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000382 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000996 20 H -0.009001 -0.000133 -0.000196 -0.000029 0.000028 -0.001217 21 H 0.007833 0.000592 -0.000094 -0.000174 -0.000107 0.000806 13 14 15 16 17 18 1 C -0.042818 -0.019949 -0.002737 0.001406 -0.002164 -0.008949 2 Si 0.287409 -0.043677 0.006728 -0.002513 0.006454 -0.022763 3 C -0.028106 -0.017196 -0.002713 0.000424 0.000552 -0.000560 4 C 0.030150 0.021327 -0.001666 0.001058 -0.004280 -0.000530 5 C -0.033901 0.033582 -0.000439 -0.000642 0.000604 0.000975 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000988 -0.000211 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000053 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003023 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007365 -0.006289 0.000118 -0.000100 0.000871 -0.000056 12 F -0.063383 0.014736 -0.000051 -0.000152 -0.000047 -0.000382 13 C 5.909207 -0.211542 -0.056950 -0.007589 -0.063244 0.408157 14 C -0.211542 5.460075 0.426752 0.384182 0.430463 -0.037739 15 H -0.056950 0.426752 0.575456 -0.031016 -0.034839 -0.005474 16 H -0.007589 0.384182 -0.031016 0.579811 -0.031255 -0.007500 17 H -0.063244 0.430463 -0.034839 -0.031255 0.573322 0.007667 18 H 0.408157 -0.037739 -0.005474 -0.007500 0.007667 0.572309 19 H 0.393496 -0.035504 0.007515 -0.008088 -0.004788 -0.031828 20 H -0.000876 0.004158 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006345 -0.009331 0.002338 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001381 0.390999 0.397672 2 Si -0.008243 -0.046055 0.019525 3 C -0.013279 -0.003148 -0.016192 4 C -0.000724 0.014692 0.021319 5 C -0.000782 0.005476 -0.085986 6 H 0.000010 -0.001847 -0.011240 7 H 0.000005 -0.009001 0.007833 8 H 0.000038 -0.000133 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000029 -0.000174 11 H 0.000712 0.000028 -0.000107 12 F 0.000996 -0.001217 0.000806 13 C 0.393496 -0.000876 0.006345 14 C -0.035504 0.004158 -0.009331 15 H 0.007515 -0.000064 0.002338 16 H -0.008088 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031828 0.000080 0.000771 19 H 0.571035 -0.000090 -0.000058 20 H -0.000090 0.559632 -0.031297 21 H -0.000058 -0.031297 0.580996 Mulliken charges: 1 1 C -0.636356 2 Si 1.630220 3 C -0.721610 4 C -0.138089 5 C -0.216597 6 H 0.100822 7 H 0.113254 8 H 0.104769 9 H 0.100753 10 H 0.133030 11 H 0.113585 12 F -0.507341 13 C -0.527706 14 C -0.397299 15 H 0.117082 16 H 0.122062 17 H 0.120357 18 H 0.125846 19 H 0.128112 20 H 0.118907 21 H 0.116197 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401252 2 Si 1.630220 3 C -0.474994 4 C 0.067433 5 C -0.002521 12 F -0.507341 13 C -0.273748 14 C -0.037797 APT charges: 1 1 C -0.291036 2 Si 1.589493 3 C -0.290298 4 C 0.115959 5 C 0.116824 6 H -0.057637 7 H -0.039672 8 H -0.043283 9 H -0.053955 10 H -0.016451 11 H -0.003430 12 F -0.713636 13 C -0.272938 14 C 0.084994 15 H -0.014380 16 H -0.033094 17 H -0.014662 18 H -0.021437 19 H -0.022425 20 H -0.010677 21 H -0.008256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309970 2 Si 1.589493 3 C -0.310179 4 C 0.018720 5 C 0.019514 12 F -0.713636 13 C -0.316800 14 C 0.022858 Electronic spatial extent (au): = 1261.6733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1667 Y= -1.8898 Z= 0.2193 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2353 YY= -63.3100 ZZ= -57.1735 XY= 0.9019 XZ= -0.1733 YZ= 0.5818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6710 YY= -4.4038 ZZ= 1.7328 XY= 0.9019 XZ= -0.1733 YZ= 0.5818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6366 YYY= 2.5869 ZZZ= -1.9528 XYY= 1.7476 XXY= 7.1061 XXZ= -1.6377 XZZ= -2.3512 YZZ= 6.5696 YYZ= 1.9278 XYZ= -1.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7646 YYYY= -477.2751 ZZZZ= -333.0475 XXXY= -3.1045 XXXZ= -3.0896 YYYX= -1.3414 YYYZ= 0.2426 ZZZX= 1.0073 ZZZY= -3.3317 XXYY= -232.5804 XXZZ= -211.1418 YYZZ= -123.8400 XXYZ= -2.4091 YYXZ= 1.2644 ZZXY= -1.2979 N-N= 4.864983129759D+02 E-N=-2.449296812483D+03 KE= 6.240348176816D+02 Exact polarizability: 102.794 -1.180 85.460 0.210 0.955 86.926 Approx polarizability: 131.222 -1.741 123.935 0.041 -0.092 124.112 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 -0.000064951 0.000014667 0.000094931 2 14 0.000231792 -0.000142733 0.000019015 3 6 -0.000061665 0.000041507 -0.000088539 4 6 -0.000100581 0.000071028 -0.000025281 5 6 -0.000109244 0.000040763 0.000020062 6 1 -0.000004198 0.000001293 -0.000004892 7 1 -0.000012190 0.000005227 0.000003413 8 1 -0.000011350 0.000007197 -0.000004420 9 1 -0.000005775 0.000004135 0.000002364 10 1 -0.000008588 0.000000797 -0.000014540 11 1 -0.000012931 0.000001111 0.000002410 12 9 -0.000056759 -0.000139012 -0.000006130 13 6 0.000167426 0.000009178 -0.000003759 14 6 0.000027712 0.000052113 -0.000005557 15 1 -0.000002340 -0.000000312 -0.000001084 16 1 0.000000617 0.000013258 -0.000002632 17 1 -0.000001707 0.000001081 -0.000001180 18 1 0.000018431 0.000003728 0.000000655 19 1 0.000017099 0.000006160 0.000000791 20 1 -0.000005639 0.000005826 0.000001755 21 1 -0.000005160 0.000002990 0.000012617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231792 RMS 0.000054538 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 486.5730601820 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000036 0.000063 -0.000040 Rot= 1.000000 0.000000 -0.000002 -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) = -626.034461687 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 0.62979150D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10966 -24.64785 -10.17173 -10.17086 -10.17074 Alpha occ. eigenvalues -- -10.16097 -10.15279 -10.15255 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16476 -0.80770 -0.76290 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47213 -0.46863 -0.45083 -0.43866 -0.43134 Alpha occ. eigenvalues -- -0.42218 -0.41154 -0.37843 -0.37623 -0.36813 Alpha occ. eigenvalues -- -0.35920 -0.35472 -0.34040 -0.33044 -0.28894 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04940 0.05360 0.05670 Alpha virt. eigenvalues -- 0.06875 0.07183 0.07508 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10221 0.10450 0.10895 0.12181 Alpha virt. eigenvalues -- 0.12250 0.12926 0.13103 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14937 0.15255 0.16146 0.17425 Alpha virt. eigenvalues -- 0.17596 0.18216 0.19572 0.20333 0.20774 Alpha virt. eigenvalues -- 0.21181 0.21911 0.22981 0.23764 0.24736 Alpha virt. eigenvalues -- 0.25465 0.26355 0.27777 0.28763 0.29158 Alpha virt. eigenvalues -- 0.29822 0.30386 0.31752 0.33202 0.34120 Alpha virt. eigenvalues -- 0.34238 0.34804 0.35672 0.36663 0.38193 Alpha virt. eigenvalues -- 0.38775 0.39357 0.41736 0.42025 0.43337 Alpha virt. eigenvalues -- 0.44566 0.46478 0.46947 0.47250 0.48671 Alpha virt. eigenvalues -- 0.52106 0.53040 0.53807 0.54480 0.55811 Alpha virt. eigenvalues -- 0.56762 0.57597 0.59137 0.60166 0.61165 Alpha virt. eigenvalues -- 0.62013 0.62491 0.63758 0.64067 0.65539 Alpha virt. eigenvalues -- 0.66374 0.67400 0.67772 0.70185 0.71181 Alpha virt. eigenvalues -- 0.71526 0.72968 0.73698 0.74216 0.74961 Alpha virt. eigenvalues -- 0.75105 0.75301 0.77352 0.78792 0.81009 Alpha virt. eigenvalues -- 0.82266 0.84573 0.87345 0.89117 0.90703 Alpha virt. eigenvalues -- 0.91379 0.93596 0.95368 0.96953 1.01110 Alpha virt. eigenvalues -- 1.02388 1.04562 1.05732 1.07087 1.09973 Alpha virt. eigenvalues -- 1.12136 1.14517 1.17284 1.18958 1.20849 Alpha virt. eigenvalues -- 1.23268 1.23727 1.25504 1.27676 1.29219 Alpha virt. eigenvalues -- 1.30118 1.31262 1.31629 1.34060 1.38574 Alpha virt. eigenvalues -- 1.38839 1.39735 1.39981 1.41727 1.45633 Alpha virt. eigenvalues -- 1.47305 1.48591 1.49184 1.50188 1.52301 Alpha virt. eigenvalues -- 1.58039 1.66661 1.67308 1.69526 1.70849 Alpha virt. eigenvalues -- 1.72904 1.76211 1.79945 1.81817 1.83341 Alpha virt. eigenvalues -- 1.84386 1.85623 1.86229 1.88324 1.89868 Alpha virt. eigenvalues -- 1.92635 1.94757 1.96210 1.99001 2.01769 Alpha virt. eigenvalues -- 2.04226 2.07634 2.09447 2.13570 2.14758 Alpha virt. eigenvalues -- 2.16223 2.17673 2.21137 2.22212 2.23655 Alpha virt. eigenvalues -- 2.25208 2.26059 2.26560 2.28121 2.30178 Alpha virt. eigenvalues -- 2.32147 2.33048 2.35837 2.36222 2.37934 Alpha virt. eigenvalues -- 2.40347 2.41735 2.44508 2.44940 2.47001 Alpha virt. eigenvalues -- 2.52230 2.55748 2.56879 2.61373 2.64120 Alpha virt. eigenvalues -- 2.72541 2.74228 2.74760 2.77043 2.78305 Alpha virt. eigenvalues -- 2.80597 2.81586 2.82771 2.83659 2.85122 Alpha virt. eigenvalues -- 2.86549 2.89639 2.91907 2.99947 3.02747 Alpha virt. eigenvalues -- 3.11927 3.19991 3.21983 3.23079 3.25828 Alpha virt. eigenvalues -- 3.27589 3.28647 3.32026 3.34385 3.38579 Alpha virt. eigenvalues -- 3.38833 3.41046 3.44271 3.45035 3.45776 Alpha virt. eigenvalues -- 3.49132 3.51545 3.53080 3.55037 3.55885 Alpha virt. eigenvalues -- 3.56951 3.59717 3.61074 3.62651 3.63848 Alpha virt. eigenvalues -- 3.64850 3.66624 3.68757 3.74399 3.75814 Alpha virt. eigenvalues -- 3.79441 3.81475 3.86311 3.89814 3.92631 Alpha virt. eigenvalues -- 4.18858 4.19509 4.21261 4.22519 4.23415 Alpha virt. eigenvalues -- 4.27888 4.31312 4.39651 4.41763 4.42491 Alpha virt. eigenvalues -- 4.46299 5.98008 6.39844 6.43014 6.48866 Alpha virt. eigenvalues -- 9.10144 9.10411 9.22896 9.28024 9.46722 Alpha virt. eigenvalues -- 11.54145 11.68310 11.73854 23.84950 23.89964 Alpha virt. eigenvalues -- 23.96666 23.99111 24.01637 24.05152 66.89876 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566216 0.297066 0.093286 -0.119030 0.139522 -0.027103 2 Si 0.297066 11.496912 0.259371 -0.067218 -0.130623 -0.003137 3 C 0.093286 0.259371 5.709838 0.046221 -0.024440 0.011830 4 C -0.119030 -0.067218 0.046221 5.393255 0.110276 -0.037305 5 C 0.139522 -0.130623 -0.024440 0.110276 5.464024 0.411785 6 H -0.027103 -0.003137 0.011830 -0.037305 0.411785 0.606345 7 H -0.058816 0.025415 -0.015617 -0.033132 0.418159 -0.039811 8 H -0.000818 0.023642 -0.075637 0.468029 -0.075906 -0.008135 9 H 0.013303 0.002238 -0.018007 0.386794 -0.027551 -0.000991 10 H -0.010174 -0.016226 0.392705 -0.040204 0.015413 -0.000184 11 H -0.005438 -0.024374 0.394875 -0.029355 0.016824 -0.000183 12 F 0.034442 0.308652 0.027492 -0.021009 -0.021024 -0.000084 13 C -0.042528 0.287160 -0.027566 0.029799 -0.034015 -0.001347 14 C -0.020091 -0.043442 -0.017660 0.021712 0.033723 0.000580 15 H -0.002739 0.006718 -0.002703 -0.001680 -0.000434 0.000027 16 H 0.001407 -0.002539 0.000432 0.001055 -0.000642 -0.000002 17 H -0.002159 0.006446 0.000567 -0.004287 0.000613 0.000003 18 H -0.008943 -0.022710 -0.000566 -0.000527 0.000963 -0.000000 19 H 0.001386 -0.008341 -0.013259 -0.000731 -0.000783 0.000011 20 H 0.391088 -0.046003 -0.003180 0.014569 0.005508 -0.001858 21 H 0.397359 0.019693 -0.016215 0.021179 -0.085566 -0.011186 7 8 9 10 11 12 1 C -0.058816 -0.000818 0.013303 -0.010174 -0.005438 0.034442 2 Si 0.025415 0.023642 0.002238 -0.016226 -0.024374 0.308652 3 C -0.015617 -0.075637 -0.018007 0.392705 0.394875 0.027492 4 C -0.033132 0.468029 0.386794 -0.040204 -0.029355 -0.021009 5 C 0.418159 -0.075906 -0.027551 0.015413 0.016824 -0.021024 6 H -0.039811 -0.008135 -0.000991 -0.000184 -0.000183 -0.000084 7 H 0.592613 0.007953 -0.008257 0.000919 -0.000209 -0.001006 8 H 0.007953 0.600080 -0.039862 0.007409 -0.010745 -0.000140 9 H -0.008257 -0.039862 0.604916 -0.011802 -0.000565 -0.000025 10 H 0.000919 0.007409 -0.011802 0.561388 -0.030125 -0.002430 11 H -0.000209 -0.010745 -0.000565 -0.030125 0.572433 0.000759 12 F -0.001006 -0.000140 -0.000025 -0.002430 0.000759 9.230471 13 C 0.000000 -0.000947 -0.000661 -0.003009 0.007354 -0.063553 14 C -0.000449 -0.000240 -0.000058 0.003396 -0.006286 0.014848 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000870 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000984 20 H -0.009048 -0.000136 -0.000193 -0.000029 0.000028 -0.001216 21 H 0.007837 0.000617 -0.000095 -0.000172 -0.000105 0.000800 13 14 15 16 17 18 1 C -0.042528 -0.020091 -0.002739 0.001407 -0.002159 -0.008943 2 Si 0.287160 -0.043442 0.006718 -0.002539 0.006446 -0.022710 3 C -0.027566 -0.017660 -0.002703 0.000432 0.000567 -0.000566 4 C 0.029799 0.021712 -0.001680 0.001055 -0.004287 -0.000527 5 C -0.034015 0.033723 -0.000434 -0.000642 0.000613 0.000963 6 H -0.001347 0.000580 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000947 -0.000240 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003009 0.003396 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007354 -0.006286 0.000118 -0.000100 0.000870 -0.000055 12 F -0.063553 0.014848 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.911360 -0.213301 -0.056884 -0.007588 -0.063294 0.408020 14 C -0.213301 5.461967 0.426662 0.384207 0.430483 -0.037714 15 H -0.056884 0.426662 0.575547 -0.031031 -0.034842 -0.005475 16 H -0.007588 0.384207 -0.031031 0.579879 -0.031271 -0.007517 17 H -0.063294 0.430483 -0.034842 -0.031271 0.573379 0.007673 18 H 0.408020 -0.037714 -0.005475 -0.007517 0.007673 0.572388 19 H 0.393600 -0.035568 0.007521 -0.008103 -0.004788 -0.031815 20 H -0.000912 0.004179 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006342 -0.009354 0.002338 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001386 0.391088 0.397359 2 Si -0.008341 -0.046003 0.019693 3 C -0.013259 -0.003180 -0.016215 4 C -0.000731 0.014569 0.021179 5 C -0.000783 0.005508 -0.085566 6 H 0.000011 -0.001858 -0.011186 7 H 0.000005 -0.009048 0.007837 8 H 0.000038 -0.000136 0.000617 9 H -0.000004 -0.000193 -0.000095 10 H 0.000087 -0.000029 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000984 -0.001216 0.000800 13 C 0.393600 -0.000912 0.006342 14 C -0.035568 0.004179 -0.009354 15 H 0.007521 -0.000064 0.002338 16 H -0.008103 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031815 0.000079 0.000773 19 H 0.571077 -0.000090 -0.000057 20 H -0.000090 0.559542 -0.031316 21 H -0.000057 -0.031316 0.580938 Mulliken charges: 1 1 C -0.637236 2 Si 1.631300 3 C -0.721766 4 C -0.138411 5 C -0.215825 6 H 0.100746 7 H 0.113422 8 H 0.104693 9 H 0.100785 10 H 0.133116 11 H 0.113567 12 F -0.507316 13 C -0.528033 14 C -0.397593 15 H 0.117036 16 H 0.122050 17 H 0.120329 18 H 0.125843 19 H 0.128119 20 H 0.119070 21 H 0.116104 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402061 2 Si 1.631300 3 C -0.475084 4 C 0.067067 5 C -0.001657 12 F -0.507316 13 C -0.274071 14 C -0.038178 APT charges: 1 1 C -0.291745 2 Si 1.590099 3 C -0.290441 4 C 0.115825 5 C 0.117012 6 H -0.057736 7 H -0.039659 8 H -0.043227 9 H -0.053872 10 H -0.016399 11 H -0.003395 12 F -0.713588 13 C -0.273436 14 C 0.085260 15 H -0.014442 16 H -0.033141 17 H -0.014713 18 H -0.021463 19 H -0.022437 20 H -0.010447 21 H -0.008056 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310247 2 Si 1.590099 3 C -0.310234 4 C 0.018725 5 C 0.019618 12 F -0.713588 13 C -0.317337 14 C 0.022963 Electronic spatial extent (au): = 1261.2094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1601 Y= -1.8882 Z= 0.2209 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2426 YY= -63.3076 ZZ= -57.1686 XY= 0.9050 XZ= -0.1745 YZ= 0.5850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4013 ZZ= 1.7377 XY= 0.9050 XZ= -0.1745 YZ= 0.5850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6106 YYY= 2.5807 ZZZ= -1.9351 XYY= 1.7583 XXY= 7.1067 XXZ= -1.6435 XZZ= -2.3477 YZZ= 6.5643 YYZ= 1.9314 XYZ= -1.0126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1741 YYYY= -477.1296 ZZZZ= -333.1545 XXXY= -3.1652 XXXZ= -3.0010 YYYX= -1.3786 YYYZ= 0.1999 ZZZX= 1.1263 ZZZY= -3.3999 XXYY= -232.4858 XXZZ= -211.0574 YYZZ= -123.8442 XXYZ= -2.4243 YYXZ= 1.2993 ZZXY= -1.2911 N-N= 4.865730601820D+02 E-N=-2.449449009928D+03 KE= 6.240372569960D+02 Exact polarizability: 102.744 -1.181 85.447 0.201 0.959 86.921 Approx polarizability: 131.153 -1.746 123.914 0.031 -0.087 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129843 -0.000036477 -0.000060412 2 14 -0.000049224 -0.000092616 -0.000192931 3 6 -0.000100866 0.000083054 -0.000067186 4 6 -0.000127430 0.000189342 0.000126641 5 6 0.000227277 0.000006957 0.000143915 6 1 -0.000009742 -0.000036143 0.000003149 7 1 0.000047545 -0.000013626 0.000038851 8 1 -0.000038889 0.000034426 0.000032324 9 1 -0.000025375 -0.000026504 0.000003987 10 1 -0.000019230 -0.000001072 -0.000025375 11 1 -0.000007582 -0.000014586 0.000014454 12 9 0.000017265 -0.000088534 0.000012817 13 6 -0.000055860 0.000017700 -0.000012867 14 6 0.000009250 0.000012012 -0.000003280 15 1 0.000003732 0.000003692 -0.000001303 16 1 0.000002235 -0.000005661 -0.000000649 17 1 0.000003691 0.000003000 -0.000001120 18 1 -0.000001570 0.000000395 0.000001516 19 1 -0.000006566 0.000002464 0.000000849 20 1 -0.000011208 -0.000019210 0.000013537 21 1 0.000012704 -0.000018614 -0.000026916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227277 RMS 0.000064038 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 486.5851768614 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000036 -0.000063 0.000040 Rot= 1.000000 -0.000000 0.000002 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) = -626.034461696 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 0.62965667D+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= 6.63D+01 1.75D+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= 4.45D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64779 -10.17174 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16102 -10.15277 -10.15256 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16475 -0.80769 -0.76294 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47218 -0.46857 -0.45086 -0.43873 -0.43130 Alpha occ. eigenvalues -- -0.42214 -0.41152 -0.37844 -0.37627 -0.36811 Alpha occ. eigenvalues -- -0.35923 -0.35472 -0.34036 -0.33044 -0.28897 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01416 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04938 0.05363 0.05665 Alpha virt. eigenvalues -- 0.06874 0.07179 0.07509 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10442 0.10900 0.12182 Alpha virt. eigenvalues -- 0.12248 0.12924 0.13108 0.13630 0.14209 Alpha virt. eigenvalues -- 0.14389 0.14944 0.15255 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18214 0.19558 0.20336 0.20782 Alpha virt. eigenvalues -- 0.21183 0.21920 0.22978 0.23767 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26355 0.27778 0.28768 0.29162 Alpha virt. eigenvalues -- 0.29825 0.30369 0.31730 0.33209 0.34106 Alpha virt. eigenvalues -- 0.34239 0.34835 0.35659 0.36656 0.38201 Alpha virt. eigenvalues -- 0.38776 0.39374 0.41729 0.42020 0.43336 Alpha virt. eigenvalues -- 0.44568 0.46493 0.46955 0.47234 0.48652 Alpha virt. eigenvalues -- 0.52131 0.53040 0.53797 0.54467 0.55795 Alpha virt. eigenvalues -- 0.56756 0.57609 0.59135 0.60156 0.61170 Alpha virt. eigenvalues -- 0.62018 0.62499 0.63773 0.64074 0.65547 Alpha virt. eigenvalues -- 0.66369 0.67392 0.67784 0.70189 0.71175 Alpha virt. eigenvalues -- 0.71521 0.72961 0.73693 0.74213 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75306 0.77351 0.78794 0.81031 Alpha virt. eigenvalues -- 0.82268 0.84544 0.87342 0.89133 0.90707 Alpha virt. eigenvalues -- 0.91409 0.93588 0.95324 0.96960 1.01144 Alpha virt. eigenvalues -- 1.02402 1.04589 1.05706 1.07068 1.09992 Alpha virt. eigenvalues -- 1.12103 1.14556 1.17283 1.18959 1.20864 Alpha virt. eigenvalues -- 1.23242 1.23714 1.25513 1.27673 1.29235 Alpha virt. eigenvalues -- 1.30093 1.31255 1.31608 1.34047 1.38595 Alpha virt. eigenvalues -- 1.38829 1.39746 1.39990 1.41714 1.45646 Alpha virt. eigenvalues -- 1.47305 1.48565 1.49195 1.50209 1.52304 Alpha virt. eigenvalues -- 1.58021 1.66661 1.67326 1.69508 1.70864 Alpha virt. eigenvalues -- 1.72891 1.76212 1.79930 1.81868 1.83324 Alpha virt. eigenvalues -- 1.84418 1.85653 1.86248 1.88287 1.89854 Alpha virt. eigenvalues -- 1.92616 1.94743 1.96203 1.99018 2.01779 Alpha virt. eigenvalues -- 2.04202 2.07642 2.09469 2.13572 2.14767 Alpha virt. eigenvalues -- 2.16224 2.17679 2.21133 2.22205 2.23669 Alpha virt. eigenvalues -- 2.25210 2.26038 2.26533 2.28139 2.30221 Alpha virt. eigenvalues -- 2.32137 2.33020 2.35854 2.36204 2.37931 Alpha virt. eigenvalues -- 2.40366 2.41722 2.44529 2.44934 2.46924 Alpha virt. eigenvalues -- 2.52271 2.55896 2.56827 2.61342 2.64125 Alpha virt. eigenvalues -- 2.72551 2.74241 2.74765 2.77009 2.78322 Alpha virt. eigenvalues -- 2.80609 2.81586 2.82768 2.83675 2.85133 Alpha virt. eigenvalues -- 2.86603 2.89636 2.91905 2.99952 3.02746 Alpha virt. eigenvalues -- 3.11908 3.20006 3.21988 3.23077 3.25855 Alpha virt. eigenvalues -- 3.27556 3.28614 3.32006 3.34368 3.38645 Alpha virt. eigenvalues -- 3.38826 3.41040 3.44252 3.45010 3.45841 Alpha virt. eigenvalues -- 3.49120 3.51552 3.53043 3.55023 3.55880 Alpha virt. eigenvalues -- 3.56951 3.59753 3.61075 3.62685 3.63839 Alpha virt. eigenvalues -- 3.64869 3.66580 3.68749 3.74317 3.75884 Alpha virt. eigenvalues -- 3.79414 3.81498 3.86291 3.89840 3.92630 Alpha virt. eigenvalues -- 4.18870 4.19493 4.21264 4.22514 4.23412 Alpha virt. eigenvalues -- 4.27887 4.31308 4.39661 4.41873 4.42387 Alpha virt. eigenvalues -- 4.46288 5.98018 6.39849 6.43018 6.48875 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22907 9.28039 9.46746 Alpha virt. eigenvalues -- 11.54147 11.68298 11.73885 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96677 23.99102 24.01635 24.05158 66.89888 Alpha virt. eigenvalues -- 141.47715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565299 0.298999 0.092873 -0.120234 0.138894 -0.027329 2 Si 0.298999 11.495741 0.257947 -0.067256 -0.130111 -0.003163 3 C 0.092873 0.257947 5.710556 0.046431 -0.022383 0.011640 4 C -0.120234 -0.067256 0.046431 5.392801 0.109760 -0.037474 5 C 0.138894 -0.130111 -0.022383 0.109760 5.464952 0.412494 6 H -0.027329 -0.003163 0.011640 -0.037474 0.412494 0.606371 7 H -0.058074 0.025206 -0.015489 -0.032733 0.417279 -0.039901 8 H -0.000738 0.023587 -0.076025 0.468796 -0.076389 -0.008232 9 H 0.013444 0.002158 -0.017991 0.386419 -0.027369 -0.000990 10 H -0.010077 -0.016163 0.392623 -0.039894 0.015232 -0.000182 11 H -0.005386 -0.024173 0.394875 -0.029380 0.016566 -0.000178 12 F 0.034456 0.308777 0.027450 -0.020988 -0.021161 -0.000086 13 C -0.043024 0.287641 -0.027831 0.030135 -0.034194 -0.001340 14 C -0.020005 -0.043423 -0.017349 0.021358 0.033707 0.000587 15 H -0.002727 0.006683 -0.002698 -0.001672 -0.000426 0.000027 16 H 0.001406 -0.002526 0.000433 0.001060 -0.000643 -0.000002 17 H -0.002146 0.006478 0.000526 -0.004277 0.000586 0.000003 18 H -0.008907 -0.022915 -0.000558 -0.000519 0.000977 -0.000000 19 H 0.001382 -0.008191 -0.013280 -0.000738 -0.000765 0.000010 20 H 0.390852 -0.046066 -0.003180 0.014731 0.005643 -0.001831 21 H 0.397818 0.019401 -0.016303 0.021494 -0.086081 -0.011288 7 8 9 10 11 12 1 C -0.058074 -0.000738 0.013444 -0.010077 -0.005386 0.034456 2 Si 0.025206 0.023587 0.002158 -0.016163 -0.024173 0.308777 3 C -0.015489 -0.076025 -0.017991 0.392623 0.394875 0.027450 4 C -0.032733 0.468796 0.386419 -0.039894 -0.029380 -0.020988 5 C 0.417279 -0.076389 -0.027369 0.015232 0.016566 -0.021161 6 H -0.039901 -0.008232 -0.000990 -0.000182 -0.000178 -0.000086 7 H 0.592612 0.007947 -0.008162 0.000925 -0.000214 -0.000983 8 H 0.007947 0.600049 -0.039772 0.007417 -0.010840 -0.000141 9 H -0.008162 -0.039772 0.604852 -0.011702 -0.000579 -0.000025 10 H 0.000925 0.007417 -0.011702 0.561413 -0.030180 -0.002440 11 H -0.000214 -0.010840 -0.000579 -0.030180 0.572531 0.000766 12 F -0.000983 -0.000141 -0.000025 -0.002440 0.000766 9.230986 13 C 0.000003 -0.001021 -0.000659 -0.003034 0.007318 -0.063570 14 C -0.000450 -0.000181 -0.000057 0.003395 -0.006303 0.014816 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000884 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000039 -0.000004 0.000088 0.000717 0.000990 20 H -0.008986 -0.000131 -0.000197 -0.000027 0.000028 -0.001226 21 H 0.007823 0.000576 -0.000095 -0.000172 -0.000108 0.000803 13 14 15 16 17 18 1 C -0.043024 -0.020005 -0.002727 0.001406 -0.002146 -0.008907 2 Si 0.287641 -0.043423 0.006683 -0.002526 0.006478 -0.022915 3 C -0.027831 -0.017349 -0.002698 0.000433 0.000526 -0.000558 4 C 0.030135 0.021358 -0.001672 0.001060 -0.004277 -0.000519 5 C -0.034194 0.033707 -0.000426 -0.000643 0.000586 0.000977 6 H -0.001340 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.001021 -0.000181 -0.000042 -0.000010 0.000145 0.000008 9 H -0.000659 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003034 0.003395 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007318 -0.006303 0.000119 -0.000101 0.000884 -0.000055 12 F -0.063570 0.014816 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910157 -0.212699 -0.057004 -0.007561 -0.063236 0.408352 14 C -0.212699 5.461279 0.426821 0.384169 0.430411 -0.037807 15 H -0.057004 0.426821 0.575481 -0.031024 -0.034855 -0.005480 16 H -0.007561 0.384169 -0.031024 0.579847 -0.031267 -0.007502 17 H -0.063236 0.430411 -0.034855 -0.031267 0.573453 0.007672 18 H 0.408352 -0.037807 -0.005480 -0.007502 0.007672 0.572283 19 H 0.393418 -0.035472 0.007517 -0.008095 -0.004791 -0.031824 20 H -0.000880 0.004171 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006367 -0.009326 0.002337 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001382 0.390852 0.397818 2 Si -0.008191 -0.046066 0.019401 3 C -0.013280 -0.003180 -0.016303 4 C -0.000738 0.014731 0.021494 5 C -0.000765 0.005643 -0.086081 6 H 0.000010 -0.001831 -0.011288 7 H 0.000005 -0.008986 0.007823 8 H 0.000039 -0.000131 0.000576 9 H -0.000004 -0.000197 -0.000095 10 H 0.000088 -0.000027 -0.000172 11 H 0.000717 0.000028 -0.000108 12 F 0.000990 -0.001226 0.000803 13 C 0.393418 -0.000880 0.006367 14 C -0.035472 0.004171 -0.009326 15 H 0.007517 -0.000064 0.002337 16 H -0.008095 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031824 0.000080 0.000773 19 H 0.571023 -0.000090 -0.000058 20 H -0.000090 0.559613 -0.031286 21 H -0.000058 -0.031286 0.580912 Mulliken charges: 1 1 C -0.636776 2 Si 1.631368 3 C -0.722265 4 C -0.137823 5 C -0.216568 6 H 0.100866 7 H 0.113169 8 H 0.104957 9 H 0.100691 10 H 0.132855 11 H 0.113694 12 F -0.507770 13 C -0.527338 14 C -0.397641 15 H 0.117084 16 H 0.122045 17 H 0.120281 18 H 0.125855 19 H 0.128118 20 H 0.118867 21 H 0.116331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401578 2 Si 1.631368 3 C -0.475717 4 C 0.067825 5 C -0.002533 12 F -0.507770 13 C -0.273365 14 C -0.038231 APT charges: 1 1 C -0.291118 2 Si 1.589989 3 C -0.290974 4 C 0.116180 5 C 0.116683 6 H -0.057562 7 H -0.039637 8 H -0.043307 9 H -0.054049 10 H -0.016247 11 H -0.003237 12 F -0.713652 13 C -0.273281 14 C 0.085146 15 H -0.014408 16 H -0.033129 17 H -0.014727 18 H -0.021386 19 H -0.022419 20 H -0.010643 21 H -0.008223 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309983 2 Si 1.589989 3 C -0.310457 4 C 0.018824 5 C 0.019483 12 F -0.713652 13 C -0.317086 14 C 0.022882 Electronic spatial extent (au): = 1261.1570 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1631 Y= -1.8915 Z= 0.2184 Tot= 1.9110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2418 YY= -63.3071 ZZ= -57.1680 XY= 0.9023 XZ= -0.1715 YZ= 0.5815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6639 YY= -4.4015 ZZ= 1.7377 XY= 0.9023 XZ= -0.1715 YZ= 0.5815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6127 YYY= 2.5999 ZZZ= -1.9712 XYY= 1.7575 XXY= 7.1105 XXZ= -1.6342 XZZ= -2.3444 YZZ= 6.5703 YYZ= 1.9251 XYZ= -1.0193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3169 YYYY= -476.9238 ZZZZ= -333.1766 XXXY= -3.1814 XXXZ= -3.1779 YYYX= -1.4130 YYYZ= 0.2762 ZZZX= 0.8641 ZZZY= -3.2951 XXYY= -232.4417 XXZZ= -211.0950 YYZZ= -123.7969 XXYZ= -2.3950 YYXZ= 1.2331 ZZXY= -1.3179 N-N= 4.865851768614D+02 E-N=-2.449473782622D+03 KE= 6.240376474014D+02 Exact polarizability: 102.756 -1.178 85.432 0.222 0.951 86.921 Approx polarizability: 131.172 -1.738 123.895 0.058 -0.096 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129867 0.000034462 0.000063839 2 14 0.000048470 0.000092918 0.000194557 3 6 0.000100306 -0.000080437 0.000065233 4 6 0.000129849 -0.000190338 -0.000129359 5 6 -0.000223968 -0.000009005 -0.000142361 6 1 0.000008073 0.000035863 -0.000006528 7 1 -0.000048893 0.000010289 -0.000036636 8 1 0.000039848 -0.000031244 -0.000036095 9 1 0.000022272 0.000028845 -0.000003775 10 1 0.000018583 0.000004016 0.000027596 11 1 0.000008325 0.000019633 -0.000014292 12 9 -0.000017034 0.000089082 -0.000007801 13 6 0.000055947 -0.000017458 0.000014024 14 6 -0.000009461 -0.000012175 0.000001422 15 1 -0.000003708 -0.000005598 -0.000001312 16 1 -0.000002196 0.000005547 -0.000001545 17 1 -0.000003810 -0.000001530 -0.000001809 18 1 0.000001702 -0.000001957 0.000000530 19 1 0.000006523 -0.000000620 0.000000906 20 1 0.000011138 0.000013855 -0.000012242 21 1 -0.000012098 0.000015852 0.000025648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223968 RMS 0.000064012 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 486.6911999814 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000003 0.000027 -0.000027 Rot= 1.000000 -0.000023 0.000016 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) = -626.034461004 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62895198D+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= 6.62D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.67 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 -24.64780 -10.17171 -10.17083 -10.17076 Alpha occ. eigenvalues -- -10.16092 -10.15263 -10.15244 -5.27939 -3.64019 Alpha occ. eigenvalues -- -3.63666 -3.63599 -1.16481 -0.80775 -0.76300 Alpha occ. eigenvalues -- -0.71196 -0.65133 -0.62399 -0.57005 -0.51304 Alpha occ. eigenvalues -- -0.47219 -0.46863 -0.45089 -0.43874 -0.43131 Alpha occ. eigenvalues -- -0.42220 -0.41149 -0.37848 -0.37630 -0.36813 Alpha occ. eigenvalues -- -0.35924 -0.35463 -0.34037 -0.33044 -0.28904 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01416 0.01736 0.02565 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04942 0.05364 0.05669 Alpha virt. eigenvalues -- 0.06876 0.07184 0.07511 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10225 0.10450 0.10901 0.12186 Alpha virt. eigenvalues -- 0.12250 0.12927 0.13111 0.13634 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14942 0.15264 0.16159 0.17431 Alpha virt. eigenvalues -- 0.17592 0.18217 0.19571 0.20335 0.20786 Alpha virt. eigenvalues -- 0.21203 0.21916 0.22975 0.23771 0.24743 Alpha virt. eigenvalues -- 0.25464 0.26359 0.27784 0.28774 0.29155 Alpha virt. eigenvalues -- 0.29829 0.30380 0.31743 0.33226 0.34123 Alpha virt. eigenvalues -- 0.34260 0.34816 0.35670 0.36671 0.38214 Alpha virt. eigenvalues -- 0.38783 0.39367 0.41732 0.42027 0.43344 Alpha virt. eigenvalues -- 0.44580 0.46483 0.46949 0.47247 0.48661 Alpha virt. eigenvalues -- 0.52134 0.53038 0.53799 0.54486 0.55803 Alpha virt. eigenvalues -- 0.56767 0.57606 0.59145 0.60156 0.61169 Alpha virt. eigenvalues -- 0.62013 0.62500 0.63770 0.64083 0.65539 Alpha virt. eigenvalues -- 0.66376 0.67399 0.67782 0.70215 0.71176 Alpha virt. eigenvalues -- 0.71527 0.72977 0.73711 0.74249 0.74977 Alpha virt. eigenvalues -- 0.75108 0.75312 0.77381 0.78809 0.81045 Alpha virt. eigenvalues -- 0.82272 0.84563 0.87376 0.89130 0.90710 Alpha virt. eigenvalues -- 0.91414 0.93621 0.95384 0.96954 1.01150 Alpha virt. eigenvalues -- 1.02384 1.04586 1.05744 1.07093 1.09993 Alpha virt. eigenvalues -- 1.12142 1.14584 1.17292 1.18962 1.20865 Alpha virt. eigenvalues -- 1.23264 1.23737 1.25505 1.27684 1.29249 Alpha virt. eigenvalues -- 1.30121 1.31278 1.31631 1.34075 1.38600 Alpha virt. eigenvalues -- 1.38837 1.39757 1.40005 1.41729 1.45631 Alpha virt. eigenvalues -- 1.47304 1.48575 1.49206 1.50184 1.52331 Alpha virt. eigenvalues -- 1.58056 1.66655 1.67333 1.69569 1.70823 Alpha virt. eigenvalues -- 1.72909 1.76209 1.79912 1.81867 1.83318 Alpha virt. eigenvalues -- 1.84419 1.85639 1.86271 1.88294 1.89857 Alpha virt. eigenvalues -- 1.92662 1.94745 1.96210 1.99063 2.01833 Alpha virt. eigenvalues -- 2.04272 2.07653 2.09483 2.13578 2.14772 Alpha virt. eigenvalues -- 2.16230 2.17696 2.21159 2.22230 2.23694 Alpha virt. eigenvalues -- 2.25205 2.26086 2.26563 2.28161 2.30199 Alpha virt. eigenvalues -- 2.32145 2.33039 2.35849 2.36218 2.37933 Alpha virt. eigenvalues -- 2.40360 2.41728 2.44539 2.44982 2.46963 Alpha virt. eigenvalues -- 2.52254 2.55848 2.56848 2.61409 2.64142 Alpha virt. eigenvalues -- 2.72543 2.74228 2.74788 2.77040 2.78327 Alpha virt. eigenvalues -- 2.80612 2.81596 2.82785 2.83666 2.85148 Alpha virt. eigenvalues -- 2.86605 2.89655 2.91920 2.99962 3.02813 Alpha virt. eigenvalues -- 3.11941 3.20054 3.22041 3.23106 3.25861 Alpha virt. eigenvalues -- 3.27573 3.28666 3.32059 3.34416 3.38620 Alpha virt. eigenvalues -- 3.38844 3.41097 3.44263 3.45056 3.45844 Alpha virt. eigenvalues -- 3.49164 3.51577 3.53104 3.55036 3.55884 Alpha virt. eigenvalues -- 3.56957 3.59768 3.61095 3.62683 3.63880 Alpha virt. eigenvalues -- 3.64858 3.66634 3.68790 3.74382 3.75880 Alpha virt. eigenvalues -- 3.79497 3.81483 3.86302 3.89830 3.92671 Alpha virt. eigenvalues -- 4.18859 4.19508 4.21285 4.22523 4.23416 Alpha virt. eigenvalues -- 4.27883 4.31295 4.39677 4.41858 4.42477 Alpha virt. eigenvalues -- 4.46325 5.98116 6.39850 6.43024 6.48877 Alpha virt. eigenvalues -- 9.10160 9.10428 9.22930 9.28072 9.46773 Alpha virt. eigenvalues -- 11.54176 11.68360 11.73916 23.84965 23.89983 Alpha virt. eigenvalues -- 23.96692 23.99123 24.01648 24.05169 66.89901 Alpha virt. eigenvalues -- 141.47829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565058 0.298570 0.091877 -0.118773 0.139308 -0.027336 2 Si 0.298570 11.496034 0.258125 -0.067371 -0.130801 -0.003214 3 C 0.091877 0.258125 5.711719 0.046704 -0.023224 0.011774 4 C -0.118773 -0.067371 0.046704 5.392383 0.109986 -0.037406 5 C 0.139308 -0.130801 -0.023224 0.109986 5.465341 0.412321 6 H -0.027336 -0.003214 0.011774 -0.037406 0.412321 0.606414 7 H -0.058260 0.025296 -0.015430 -0.032931 0.417437 -0.039886 8 H -0.000651 0.023615 -0.075802 0.468203 -0.076095 -0.008213 9 H 0.013435 0.002154 -0.017984 0.386652 -0.027518 -0.000975 10 H -0.010091 -0.016202 0.392593 -0.040342 0.015463 -0.000183 11 H -0.005374 -0.024319 0.394962 -0.029439 0.016705 -0.000180 12 F 0.034206 0.308865 0.027451 -0.020865 -0.021062 -0.000086 13 C -0.042454 0.287407 -0.028173 0.029991 -0.034162 -0.001343 14 C -0.020205 -0.043578 -0.017332 0.021510 0.033852 0.000585 15 H -0.002784 0.006788 -0.002712 -0.001693 -0.000419 0.000027 16 H 0.001420 -0.002551 0.000425 0.001063 -0.000646 -0.000002 17 H -0.002149 0.006396 0.000576 -0.004281 0.000598 0.000003 18 H -0.008941 -0.022861 -0.000561 -0.000520 0.000962 -0.000000 19 H 0.001365 -0.008197 -0.013336 -0.000734 -0.000788 0.000011 20 H 0.391094 -0.046166 -0.003130 0.014657 0.005537 -0.001852 21 H 0.397519 0.019665 -0.016273 0.021413 -0.086129 -0.011274 7 8 9 10 11 12 1 C -0.058260 -0.000651 0.013435 -0.010091 -0.005374 0.034206 2 Si 0.025296 0.023615 0.002154 -0.016202 -0.024319 0.308865 3 C -0.015430 -0.075802 -0.017984 0.392593 0.394962 0.027451 4 C -0.032931 0.468203 0.386652 -0.040342 -0.029439 -0.020865 5 C 0.417437 -0.076095 -0.027518 0.015463 0.016705 -0.021062 6 H -0.039886 -0.008213 -0.000975 -0.000183 -0.000180 -0.000086 7 H 0.592642 0.007942 -0.008229 0.000914 -0.000212 -0.000989 8 H 0.007942 0.600085 -0.039845 0.007422 -0.010731 -0.000140 9 H -0.008229 -0.039845 0.604939 -0.011781 -0.000585 -0.000025 10 H 0.000914 0.007422 -0.011781 0.561395 -0.030110 -0.002439 11 H -0.000212 -0.010731 -0.000585 -0.030110 0.572448 0.000762 12 F -0.000989 -0.000140 -0.000025 -0.002439 0.000762 9.230899 13 C 0.000006 -0.000977 -0.000665 -0.003038 0.007346 -0.063600 14 C -0.000453 -0.000220 -0.000058 0.003404 -0.006296 0.014847 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000868 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000972 20 H -0.008969 -0.000133 -0.000195 -0.000030 0.000028 -0.001229 21 H 0.007837 0.000585 -0.000095 -0.000175 -0.000108 0.000809 13 14 15 16 17 18 1 C -0.042454 -0.020205 -0.002784 0.001420 -0.002149 -0.008941 2 Si 0.287407 -0.043578 0.006788 -0.002551 0.006396 -0.022861 3 C -0.028173 -0.017332 -0.002712 0.000425 0.000576 -0.000561 4 C 0.029991 0.021510 -0.001693 0.001063 -0.004281 -0.000520 5 C -0.034162 0.033852 -0.000419 -0.000646 0.000598 0.000962 6 H -0.001343 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000453 0.000005 0.000000 0.000006 0.000010 8 H -0.000977 -0.000220 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000665 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003404 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007346 -0.006296 0.000119 -0.000100 0.000868 -0.000056 12 F -0.063600 0.014847 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.912256 -0.213901 -0.056963 -0.007587 -0.063230 0.408122 14 C -0.213901 5.462711 0.426702 0.384201 0.430468 -0.037684 15 H -0.056963 0.426702 0.575524 -0.031036 -0.034835 -0.005458 16 H -0.007587 0.384201 -0.031036 0.579898 -0.031267 -0.007532 17 H -0.063230 0.430468 -0.034835 -0.031267 0.573336 0.007674 18 H 0.408122 -0.037684 -0.005458 -0.007532 0.007674 0.572365 19 H 0.393476 -0.035554 0.007525 -0.008112 -0.004807 -0.031807 20 H -0.000891 0.004180 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006339 -0.009367 0.002354 -0.000078 0.000161 0.000776 19 20 21 1 C 0.001365 0.391094 0.397519 2 Si -0.008197 -0.046166 0.019665 3 C -0.013336 -0.003130 -0.016273 4 C -0.000734 0.014657 0.021413 5 C -0.000788 0.005537 -0.086129 6 H 0.000011 -0.001852 -0.011274 7 H 0.000005 -0.008969 0.007837 8 H 0.000039 -0.000133 0.000585 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000030 -0.000175 11 H 0.000719 0.000028 -0.000108 12 F 0.000972 -0.001229 0.000809 13 C 0.393476 -0.000891 0.006339 14 C -0.035554 0.004180 -0.009367 15 H 0.007525 -0.000064 0.002354 16 H -0.008112 -0.000002 -0.000078 17 H -0.004807 -0.000017 0.000161 18 H -0.031807 0.000081 0.000776 19 H 0.571068 -0.000091 -0.000057 20 H -0.000091 0.559597 -0.031269 21 H -0.000057 -0.031269 0.581042 Mulliken charges: 1 1 C -0.636836 2 Si 1.632345 3 C -0.722251 4 C -0.138207 5 C -0.216666 6 H 0.100817 7 H 0.113257 8 H 0.104814 9 H 0.100742 10 H 0.133190 11 H 0.113551 12 F -0.507731 13 C -0.527960 14 C -0.397812 15 H 0.117044 16 H 0.122066 17 H 0.120372 18 H 0.125859 19 H 0.128220 20 H 0.118864 21 H 0.116323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401649 2 Si 1.632345 3 C -0.475509 4 C 0.067349 5 C -0.002592 12 F -0.507731 13 C -0.273881 14 C -0.038331 APT charges: 1 1 C -0.291929 2 Si 1.590545 3 C -0.291067 4 C 0.116132 5 C 0.117019 6 H -0.057646 7 H -0.039660 8 H -0.043264 9 H -0.053977 10 H -0.016354 11 H -0.003235 12 F -0.713524 13 C -0.273912 14 C 0.085421 15 H -0.014437 16 H -0.033143 17 H -0.014684 18 H -0.021332 19 H -0.022352 20 H -0.010428 21 H -0.008174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310530 2 Si 1.590545 3 C -0.310656 4 C 0.018892 5 C 0.019713 12 F -0.713524 13 C -0.317596 14 C 0.023157 Electronic spatial extent (au): = 1260.7236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1645 Y= -1.8889 Z= 0.2190 Tot= 1.9086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2389 YY= -63.3020 ZZ= -57.1660 XY= 0.9026 XZ= -0.1726 YZ= 0.5824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6634 YY= -4.3997 ZZ= 1.7363 XY= 0.9026 XZ= -0.1726 YZ= 0.5824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6245 YYY= 2.5906 ZZZ= -1.9495 XYY= 1.7545 XXY= 7.1164 XXZ= -1.6353 XZZ= -2.3544 YZZ= 6.5671 YYZ= 1.9274 XYZ= -1.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0006 YYYY= -476.8936 ZZZZ= -332.8871 XXXY= -3.1589 XXXZ= -3.1015 YYYX= -1.4108 YYYZ= 0.2113 ZZZX= 1.0222 ZZZY= -3.3238 XXYY= -232.4156 XXZZ= -210.9901 YYZZ= -123.7568 XXYZ= -2.4094 YYXZ= 1.2632 ZZXY= -1.3110 N-N= 4.866911999814D+02 E-N=-2.449692232002D+03 KE= 6.240427608979D+02 Exact polarizability: 102.696 -1.175 85.418 0.208 0.956 86.885 Approx polarizability: 131.083 -1.732 123.872 0.037 -0.092 124.049 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 0.000101540 -0.000200126 0.000399399 2 14 0.000117491 0.000060462 -0.000038443 3 6 0.000188448 0.000037026 -0.000288151 4 6 0.000008449 0.000023697 -0.000029559 5 6 -0.000015437 -0.000035174 0.000021738 6 1 0.000032174 0.000009346 -0.000019653 7 1 -0.000030045 0.000012655 -0.000005009 8 1 -0.000021033 0.000011413 -0.000003548 9 1 0.000007519 -0.000019482 0.000014193 10 1 0.000008155 -0.000029670 -0.000072582 11 1 -0.000011995 -0.000024131 0.000023064 12 9 -0.000043798 0.000178429 -0.000074770 13 6 -0.000316563 0.000034496 -0.000040726 14 6 -0.000043119 -0.000055462 0.000005039 15 1 0.000007844 0.000012788 0.000001728 16 1 0.000002540 -0.000032786 0.000001798 17 1 0.000010824 -0.000000341 0.000003786 18 1 -0.000009345 -0.000011552 0.000015130 19 1 -0.000048683 0.000008296 0.000012944 20 1 0.000028732 0.000015482 -0.000006388 21 1 0.000026301 0.000004635 0.000080012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399399 RMS 0.000091162 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 486.4671160428 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000003 -0.000027 0.000027 Rot= 1.000000 0.000023 -0.000016 -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) = -626.034460967 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63052781D+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= 6.64D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.74 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 -- -66.10993 -24.64784 -10.17176 -10.17088 -10.17074 Alpha occ. eigenvalues -- -10.16107 -10.15294 -10.15267 -5.27982 -3.64063 Alpha occ. eigenvalues -- -3.63710 -3.63643 -1.16471 -0.80765 -0.76284 Alpha occ. eigenvalues -- -0.71201 -0.65117 -0.62389 -0.57001 -0.51309 Alpha occ. eigenvalues -- -0.47213 -0.46858 -0.45081 -0.43864 -0.43133 Alpha occ. eigenvalues -- -0.42212 -0.41156 -0.37838 -0.37620 -0.36811 Alpha occ. eigenvalues -- -0.35919 -0.35481 -0.34039 -0.33044 -0.28887 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01735 0.02553 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04936 0.05358 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07178 0.07506 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10220 0.10442 0.10895 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13100 0.13624 0.14209 Alpha virt. eigenvalues -- 0.14389 0.14940 0.15247 0.16132 0.17417 Alpha virt. eigenvalues -- 0.17600 0.18214 0.19560 0.20334 0.20769 Alpha virt. eigenvalues -- 0.21161 0.21915 0.22984 0.23760 0.24734 Alpha virt. eigenvalues -- 0.25462 0.26350 0.27772 0.28757 0.29165 Alpha virt. eigenvalues -- 0.29817 0.30375 0.31739 0.33184 0.34103 Alpha virt. eigenvalues -- 0.34218 0.34823 0.35661 0.36648 0.38180 Alpha virt. eigenvalues -- 0.38769 0.39363 0.41733 0.42018 0.43330 Alpha virt. eigenvalues -- 0.44554 0.46488 0.46953 0.47236 0.48661 Alpha virt. eigenvalues -- 0.52104 0.53041 0.53804 0.54462 0.55803 Alpha virt. eigenvalues -- 0.56751 0.57600 0.59127 0.60166 0.61165 Alpha virt. eigenvalues -- 0.62017 0.62490 0.63761 0.64058 0.65547 Alpha virt. eigenvalues -- 0.66366 0.67393 0.67774 0.70159 0.71180 Alpha virt. eigenvalues -- 0.71520 0.72951 0.73680 0.74179 0.74953 Alpha virt. eigenvalues -- 0.75095 0.75295 0.77322 0.78776 0.80995 Alpha virt. eigenvalues -- 0.82261 0.84554 0.87312 0.89119 0.90700 Alpha virt. eigenvalues -- 0.91374 0.93563 0.95309 0.96959 1.01104 Alpha virt. eigenvalues -- 1.02407 1.04565 1.05694 1.07061 1.09972 Alpha virt. eigenvalues -- 1.12096 1.14489 1.17276 1.18956 1.20848 Alpha virt. eigenvalues -- 1.23247 1.23705 1.25512 1.27665 1.29206 Alpha virt. eigenvalues -- 1.30090 1.31238 1.31607 1.34031 1.38569 Alpha virt. eigenvalues -- 1.38830 1.39724 1.39967 1.41711 1.45648 Alpha virt. eigenvalues -- 1.47305 1.48581 1.49173 1.50213 1.52274 Alpha virt. eigenvalues -- 1.58005 1.66667 1.67301 1.69464 1.70888 Alpha virt. eigenvalues -- 1.72886 1.76214 1.79962 1.81819 1.83346 Alpha virt. eigenvalues -- 1.84385 1.85635 1.86207 1.88317 1.89865 Alpha virt. eigenvalues -- 1.92589 1.94755 1.96202 1.98956 2.01715 Alpha virt. eigenvalues -- 2.04157 2.07624 2.09433 2.13563 2.14753 Alpha virt. eigenvalues -- 2.16217 2.17657 2.21111 2.22188 2.23631 Alpha virt. eigenvalues -- 2.25213 2.26013 2.26531 2.28098 2.30199 Alpha virt. eigenvalues -- 2.32138 2.33029 2.35842 2.36207 2.37932 Alpha virt. eigenvalues -- 2.40353 2.41730 2.44497 2.44892 2.46961 Alpha virt. eigenvalues -- 2.52246 2.55794 2.56860 2.61306 2.64104 Alpha virt. eigenvalues -- 2.72548 2.74240 2.74737 2.77012 2.78300 Alpha virt. eigenvalues -- 2.80594 2.81577 2.82753 2.83668 2.85108 Alpha virt. eigenvalues -- 2.86546 2.89620 2.91893 2.99936 3.02680 Alpha virt. eigenvalues -- 3.11894 3.19943 3.21929 3.23051 3.25822 Alpha virt. eigenvalues -- 3.27572 3.28597 3.31974 3.34338 3.38603 Alpha virt. eigenvalues -- 3.38816 3.40989 3.44259 3.44989 3.45773 Alpha virt. eigenvalues -- 3.49087 3.51519 3.53020 3.55023 3.55882 Alpha virt. eigenvalues -- 3.56943 3.59701 3.61054 3.62652 3.63808 Alpha virt. eigenvalues -- 3.64860 3.66570 3.68717 3.74334 3.75816 Alpha virt. eigenvalues -- 3.79357 3.81492 3.86300 3.89824 3.92589 Alpha virt. eigenvalues -- 4.18870 4.19494 4.21240 4.22509 4.23411 Alpha virt. eigenvalues -- 4.27892 4.31327 4.39640 4.41774 4.42400 Alpha virt. eigenvalues -- 4.46262 5.97911 6.39843 6.43008 6.48863 Alpha virt. eigenvalues -- 9.10138 9.10400 9.22873 9.27991 9.46695 Alpha virt. eigenvalues -- 11.54117 11.68247 11.73822 23.84933 23.89944 Alpha virt. eigenvalues -- 23.96650 23.99090 24.01625 24.05141 66.89863 Alpha virt. eigenvalues -- 141.47586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566457 0.297498 0.094262 -0.120490 0.139121 -0.027097 2 Si 0.297498 11.496622 0.259195 -0.067105 -0.129933 -0.003085 3 C 0.094262 0.259195 5.708664 0.045967 -0.023594 0.011695 4 C -0.120490 -0.067105 0.045967 5.393650 0.110057 -0.037371 5 C 0.139121 -0.129933 -0.023594 0.110057 5.463611 0.411959 6 H -0.027097 -0.003085 0.011695 -0.037371 0.411959 0.606302 7 H -0.058628 0.025324 -0.015674 -0.032934 0.417999 -0.039827 8 H -0.000904 0.023615 -0.075859 0.468620 -0.076200 -0.008154 9 H 0.013310 0.002243 -0.018016 0.386564 -0.027401 -0.001005 10 H -0.010157 -0.016187 0.392735 -0.039757 0.015182 -0.000183 11 H -0.005449 -0.024229 0.394788 -0.029297 0.016684 -0.000181 12 F 0.034687 0.308566 0.027487 -0.021131 -0.021121 -0.000084 13 C -0.043105 0.287402 -0.027230 0.029945 -0.034046 -0.001344 14 C -0.019886 -0.043291 -0.017674 0.021559 0.033576 0.000581 15 H -0.002682 0.006613 -0.002689 -0.001659 -0.000440 0.000027 16 H 0.001393 -0.002513 0.000440 0.001052 -0.000639 -0.000002 17 H -0.002156 0.006528 0.000517 -0.004284 0.000600 0.000003 18 H -0.008909 -0.022764 -0.000563 -0.000526 0.000978 -0.000000 19 H 0.001403 -0.008335 -0.013204 -0.000735 -0.000761 0.000010 20 H 0.390845 -0.045904 -0.003230 0.014643 0.005614 -0.001838 21 H 0.397656 0.019428 -0.016244 0.021260 -0.085518 -0.011200 7 8 9 10 11 12 1 C -0.058628 -0.000904 0.013310 -0.010157 -0.005449 0.034687 2 Si 0.025324 0.023615 0.002243 -0.016187 -0.024229 0.308566 3 C -0.015674 -0.075859 -0.018016 0.392735 0.394788 0.027487 4 C -0.032934 0.468620 0.386564 -0.039757 -0.029297 -0.021131 5 C 0.417999 -0.076200 -0.027401 0.015182 0.016684 -0.021121 6 H -0.039827 -0.008154 -0.001005 -0.000183 -0.000181 -0.000084 7 H 0.592584 0.007958 -0.008190 0.000931 -0.000212 -0.000999 8 H 0.007958 0.600045 -0.039790 0.007405 -0.010854 -0.000141 9 H -0.008190 -0.039790 0.604828 -0.011722 -0.000559 -0.000025 10 H 0.000931 0.007405 -0.011722 0.561405 -0.030195 -0.002431 11 H -0.000212 -0.010854 -0.000559 -0.030195 0.572516 0.000763 12 F -0.000999 -0.000141 -0.000025 -0.002431 0.000763 9.230559 13 C -0.000002 -0.000991 -0.000655 -0.003005 0.007326 -0.063524 14 C -0.000446 -0.000201 -0.000057 0.003387 -0.006293 0.014817 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000145 0.000031 -0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.001002 20 H -0.009065 -0.000133 -0.000196 -0.000026 0.000028 -0.001213 21 H 0.007823 0.000608 -0.000095 -0.000169 -0.000104 0.000794 13 14 15 16 17 18 1 C -0.043105 -0.019886 -0.002682 0.001393 -0.002156 -0.008909 2 Si 0.287402 -0.043291 0.006613 -0.002513 0.006528 -0.022764 3 C -0.027230 -0.017674 -0.002689 0.000440 0.000517 -0.000563 4 C 0.029945 0.021559 -0.001659 0.001052 -0.004284 -0.000526 5 C -0.034046 0.033576 -0.000440 -0.000639 0.000600 0.000978 6 H -0.001344 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000446 0.000005 0.000000 0.000007 0.000010 8 H -0.000991 -0.000201 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003387 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007326 -0.006293 0.000118 -0.000101 0.000885 -0.000055 12 F -0.063524 0.014817 -0.000052 -0.000152 -0.000047 -0.000401 13 C 5.909274 -0.212105 -0.056924 -0.007562 -0.063300 0.408249 14 C -0.212105 5.460540 0.426781 0.384174 0.430426 -0.037836 15 H -0.056924 0.426781 0.575504 -0.031019 -0.034861 -0.005497 16 H -0.007562 0.384174 -0.031019 0.579828 -0.031271 -0.007487 17 H -0.063300 0.430426 -0.034861 -0.031271 0.573496 0.007671 18 H 0.408249 -0.037836 -0.005497 -0.007487 0.007671 0.572307 19 H 0.393542 -0.035485 0.007513 -0.008086 -0.004772 -0.031831 20 H -0.000901 0.004170 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006371 -0.009314 0.002321 -0.000077 0.000161 0.000770 19 20 21 1 C 0.001403 0.390845 0.397656 2 Si -0.008335 -0.045904 0.019428 3 C -0.013204 -0.003230 -0.016244 4 C -0.000735 0.014643 0.021260 5 C -0.000761 0.005614 -0.085518 6 H 0.000010 -0.001838 -0.011200 7 H 0.000005 -0.009065 0.007823 8 H 0.000038 -0.000133 0.000608 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000026 -0.000169 11 H 0.000710 0.000028 -0.000104 12 F 0.001002 -0.001213 0.000794 13 C 0.393542 -0.000901 0.006371 14 C -0.035485 0.004170 -0.009314 15 H 0.007513 -0.000063 0.002321 16 H -0.008086 -0.000002 -0.000077 17 H -0.004772 -0.000017 0.000161 18 H -0.031831 0.000079 0.000770 19 H 0.571032 -0.000090 -0.000058 20 H -0.000090 0.559557 -0.031333 21 H -0.000058 -0.031333 0.580807 Mulliken charges: 1 1 C -0.637168 2 Si 1.630312 3 C -0.721771 4 C -0.138029 5 C -0.215728 6 H 0.100794 7 H 0.113332 8 H 0.104835 9 H 0.100734 10 H 0.132780 11 H 0.113709 12 F -0.507353 13 C -0.527414 14 C -0.397423 15 H 0.117077 16 H 0.122030 17 H 0.120237 18 H 0.125839 19 H 0.128018 20 H 0.119073 21 H 0.116113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401981 2 Si 1.630312 3 C -0.475281 4 C 0.067541 5 C -0.001601 12 F -0.507353 13 C -0.273557 14 C -0.038079 APT charges: 1 1 C -0.290932 2 Si 1.589543 3 C -0.290347 4 C 0.115871 5 C 0.116674 6 H -0.057650 7 H -0.039636 8 H -0.043271 9 H -0.053942 10 H -0.016292 11 H -0.003397 12 F -0.713715 13 C -0.272804 14 C 0.084986 15 H -0.014413 16 H -0.033128 17 H -0.014756 18 H -0.021518 19 H -0.022505 20 H -0.010662 21 H -0.008106 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309700 2 Si 1.589543 3 C -0.310036 4 C 0.018658 5 C 0.019389 12 F -0.713715 13 C -0.316826 14 C 0.022689 Electronic spatial extent (au): = 1261.6428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= -1.8908 Z= 0.2203 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2455 YY= -63.3127 ZZ= -57.1705 XY= 0.9045 XZ= -0.1734 YZ= 0.5842 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6641 YY= -4.4032 ZZ= 1.7391 XY= 0.9045 XZ= -0.1734 YZ= 0.5842 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5986 YYY= 2.5900 ZZZ= -1.9568 XYY= 1.7613 XXY= 7.1007 XXZ= -1.6425 XZZ= -2.3376 YZZ= 6.5675 YYZ= 1.9292 XYZ= -1.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4899 YYYY= -477.1600 ZZZZ= -333.4438 XXXY= -3.1884 XXXZ= -3.0775 YYYX= -1.3808 YYYZ= 0.2647 ZZZX= 0.9681 ZZZY= -3.3712 XXYY= -232.5118 XXZZ= -211.1621 YYZZ= -123.8844 XXYZ= -2.4099 YYXZ= 1.2694 ZZXY= -1.2982 N-N= 4.864671160428D+02 E-N=-2.449230738078D+03 KE= 6.240321618194D+02 Exact polarizability: 102.805 -1.184 85.461 0.215 0.955 86.956 Approx polarizability: 131.243 -1.752 123.937 0.052 -0.091 124.158 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 -0.000099307 0.000197769 -0.000393999 2 14 -0.000118048 -0.000059028 0.000038907 3 6 -0.000188399 -0.000035326 0.000284715 4 6 -0.000008071 -0.000022828 0.000027837 5 6 0.000016331 0.000033572 -0.000020997 6 1 -0.000032838 -0.000011061 0.000017653 7 1 0.000029680 -0.000014359 0.000007069 8 1 0.000021132 -0.000010388 0.000000094 9 1 -0.000008255 0.000021765 -0.000015583 10 1 -0.000009538 0.000031481 0.000075758 11 1 0.000013568 0.000030394 -0.000022038 12 9 0.000043823 -0.000177406 0.000079573 13 6 0.000314261 -0.000034577 0.000042365 14 6 0.000042507 0.000055126 -0.000006886 15 1 -0.000008013 -0.000014492 -0.000004629 16 1 -0.000001897 0.000032774 -0.000003968 17 1 -0.000011033 0.000001961 -0.000006584 18 1 0.000009687 0.000009746 -0.000013666 19 1 0.000048867 -0.000006637 -0.000010792 20 1 -0.000029191 -0.000021792 0.000007129 21 1 -0.000025265 -0.000006695 -0.000081958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393999 RMS 0.000090517 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 486.5535797051 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000021 -0.000054 -0.000085 Rot= 1.000000 -0.000001 0.000030 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) = -626.034460529 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 0.62917282D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10971 -24.64781 -10.17174 -10.17089 -10.17074 Alpha occ. eigenvalues -- -10.16102 -10.15279 -10.15265 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16477 -0.80770 -0.76287 Alpha occ. eigenvalues -- -0.71202 -0.65123 -0.62390 -0.57004 -0.51308 Alpha occ. eigenvalues -- -0.47218 -0.46858 -0.45079 -0.43869 -0.43133 Alpha occ. eigenvalues -- -0.42214 -0.41156 -0.37842 -0.37624 -0.36810 Alpha occ. eigenvalues -- -0.35919 -0.35480 -0.34039 -0.33046 -0.28890 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04937 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06872 0.07181 0.07508 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10445 0.10899 0.12181 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13105 0.13628 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14944 0.15248 0.16142 0.17426 Alpha virt. eigenvalues -- 0.17593 0.18215 0.19563 0.20336 0.20773 Alpha virt. eigenvalues -- 0.21178 0.21918 0.22976 0.23766 0.24728 Alpha virt. eigenvalues -- 0.25462 0.26351 0.27778 0.28763 0.29166 Alpha virt. eigenvalues -- 0.29832 0.30368 0.31729 0.33210 0.34095 Alpha virt. eigenvalues -- 0.34241 0.34829 0.35653 0.36656 0.38200 Alpha virt. eigenvalues -- 0.38770 0.39369 0.41730 0.42024 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46488 0.46947 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52128 0.53023 0.53796 0.54478 0.55792 Alpha virt. eigenvalues -- 0.56758 0.57600 0.59148 0.60164 0.61165 Alpha virt. eigenvalues -- 0.62022 0.62494 0.63764 0.64073 0.65554 Alpha virt. eigenvalues -- 0.66365 0.67398 0.67780 0.70180 0.71178 Alpha virt. eigenvalues -- 0.71525 0.72951 0.73672 0.74224 0.74963 Alpha virt. eigenvalues -- 0.75094 0.75312 0.77347 0.78789 0.81013 Alpha virt. eigenvalues -- 0.82259 0.84542 0.87354 0.89110 0.90691 Alpha virt. eigenvalues -- 0.91406 0.93599 0.95319 0.96951 1.01122 Alpha virt. eigenvalues -- 1.02393 1.04575 1.05719 1.07062 1.09979 Alpha virt. eigenvalues -- 1.12118 1.14541 1.17285 1.18952 1.20865 Alpha virt. eigenvalues -- 1.23248 1.23705 1.25494 1.27667 1.29237 Alpha virt. eigenvalues -- 1.30097 1.31256 1.31603 1.34037 1.38578 Alpha virt. eigenvalues -- 1.38822 1.39748 1.39982 1.41714 1.45639 Alpha virt. eigenvalues -- 1.47306 1.48561 1.49188 1.50190 1.52313 Alpha virt. eigenvalues -- 1.58013 1.66647 1.67320 1.69525 1.70825 Alpha virt. eigenvalues -- 1.72899 1.76215 1.79917 1.81863 1.83346 Alpha virt. eigenvalues -- 1.84399 1.85656 1.86232 1.88302 1.89859 Alpha virt. eigenvalues -- 1.92603 1.94764 1.96167 1.99028 2.01799 Alpha virt. eigenvalues -- 2.04174 2.07638 2.09465 2.13549 2.14754 Alpha virt. eigenvalues -- 2.16245 2.17676 2.21137 2.22196 2.23669 Alpha virt. eigenvalues -- 2.25203 2.26062 2.26557 2.28113 2.30201 Alpha virt. eigenvalues -- 2.32139 2.33014 2.35835 2.36205 2.37931 Alpha virt. eigenvalues -- 2.40355 2.41702 2.44508 2.44989 2.46918 Alpha virt. eigenvalues -- 2.52232 2.55826 2.56852 2.61345 2.64138 Alpha virt. eigenvalues -- 2.72554 2.74242 2.74747 2.77016 2.78313 Alpha virt. eigenvalues -- 2.80605 2.81579 2.82786 2.83677 2.85126 Alpha virt. eigenvalues -- 2.86581 2.89635 2.91904 2.99941 3.02744 Alpha virt. eigenvalues -- 3.11908 3.19967 3.22006 3.23081 3.25804 Alpha virt. eigenvalues -- 3.27570 3.28608 3.32006 3.34342 3.38590 Alpha virt. eigenvalues -- 3.38807 3.41090 3.44228 3.45037 3.45828 Alpha virt. eigenvalues -- 3.49101 3.51521 3.53075 3.54993 3.55878 Alpha virt. eigenvalues -- 3.56932 3.59737 3.61065 3.62665 3.63839 Alpha virt. eigenvalues -- 3.64854 3.66582 3.68742 3.74325 3.75859 Alpha virt. eigenvalues -- 3.79396 3.81464 3.86297 3.89822 3.92613 Alpha virt. eigenvalues -- 4.18866 4.19503 4.21261 4.22514 4.23412 Alpha virt. eigenvalues -- 4.27867 4.31300 4.39650 4.41805 4.42409 Alpha virt. eigenvalues -- 4.46297 5.97990 6.39847 6.43016 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22900 9.28022 9.46738 Alpha virt. eigenvalues -- 11.54138 11.68281 11.73870 23.84944 23.89954 Alpha virt. eigenvalues -- 23.96667 23.99094 24.01632 24.05159 66.89884 Alpha virt. eigenvalues -- 141.47681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566153 0.298557 0.093055 -0.119964 0.138907 -0.027292 2 Si 0.298557 11.495813 0.258826 -0.066994 -0.130736 -0.003159 3 C 0.093055 0.258826 5.709597 0.045981 -0.023112 0.011708 4 C -0.119964 -0.066994 0.045981 5.393031 0.110104 -0.037431 5 C 0.138907 -0.130736 -0.023112 0.110104 5.465260 0.412253 6 H -0.027292 -0.003159 0.011708 -0.037431 0.412253 0.606440 7 H -0.058378 0.025285 -0.015561 -0.032854 0.417615 -0.039864 8 H -0.000779 0.023590 -0.075870 0.468545 -0.076209 -0.008200 9 H 0.013448 0.002150 -0.017858 0.386517 -0.027505 -0.000994 10 H -0.010098 -0.016196 0.392697 -0.039970 0.015260 -0.000183 11 H -0.005388 -0.024168 0.394996 -0.029475 0.016641 -0.000180 12 F 0.034482 0.308775 0.027349 -0.020948 -0.021172 -0.000086 13 C -0.042720 0.287544 -0.027857 0.030087 -0.034168 -0.001342 14 C -0.020112 -0.043471 -0.017440 0.021404 0.033850 0.000583 15 H -0.002767 0.006774 -0.002692 -0.001693 -0.000421 0.000027 16 H 0.001408 -0.002523 0.000428 0.001059 -0.000643 -0.000002 17 H -0.002126 0.006400 0.000547 -0.004258 0.000578 0.000003 18 H -0.008847 -0.022728 -0.000500 -0.000518 0.000924 -0.000000 19 H 0.001334 -0.008242 -0.013304 -0.000746 -0.000765 0.000011 20 H 0.390891 -0.046028 -0.003187 0.014664 0.005696 -0.001856 21 H 0.397640 0.019513 -0.016310 0.021441 -0.086022 -0.011266 7 8 9 10 11 12 1 C -0.058378 -0.000779 0.013448 -0.010098 -0.005388 0.034482 2 Si 0.025285 0.023590 0.002150 -0.016196 -0.024168 0.308775 3 C -0.015561 -0.075870 -0.017858 0.392697 0.394996 0.027349 4 C -0.032854 0.468545 0.386517 -0.039970 -0.029475 -0.020948 5 C 0.417615 -0.076209 -0.027505 0.015260 0.016641 -0.021172 6 H -0.039864 -0.008200 -0.000994 -0.000183 -0.000180 -0.000086 7 H 0.592545 0.007947 -0.008194 0.000924 -0.000212 -0.000990 8 H 0.007947 0.600063 -0.039811 0.007414 -0.010808 -0.000141 9 H -0.008194 -0.039811 0.604803 -0.011715 -0.000570 -0.000025 10 H 0.000924 0.007414 -0.011715 0.561478 -0.030192 -0.002425 11 H -0.000212 -0.010808 -0.000570 -0.030192 0.572536 0.000762 12 F -0.000990 -0.000141 -0.000025 -0.002425 0.000762 9.230928 13 C 0.000004 -0.001012 -0.000662 -0.003006 0.007307 -0.063546 14 C -0.000449 -0.000190 -0.000056 0.003385 -0.006292 0.014827 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000143 0.000031 0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000364 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000956 20 H -0.008982 -0.000132 -0.000195 -0.000028 0.000028 -0.001225 21 H 0.007831 0.000592 -0.000095 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042720 -0.020112 -0.002767 0.001408 -0.002126 -0.008847 2 Si 0.287544 -0.043471 0.006774 -0.002523 0.006400 -0.022728 3 C -0.027857 -0.017440 -0.002692 0.000428 0.000547 -0.000500 4 C 0.030087 0.021404 -0.001693 0.001059 -0.004258 -0.000518 5 C -0.034168 0.033850 -0.000421 -0.000643 0.000578 0.000924 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001012 -0.000190 -0.000040 -0.000010 0.000143 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003006 0.003385 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007307 -0.006292 0.000119 -0.000100 0.000879 -0.000055 12 F -0.063546 0.014827 -0.000052 -0.000153 -0.000047 -0.000364 13 C 5.909719 -0.212496 -0.057046 -0.007577 -0.063171 0.408072 14 C -0.212496 5.461200 0.426742 0.384191 0.430430 -0.037664 15 H -0.057046 0.426742 0.575612 -0.031045 -0.034857 -0.005401 16 H -0.007577 0.384191 -0.031045 0.579845 -0.031248 -0.007513 17 H -0.063171 0.430430 -0.034857 -0.031248 0.573396 0.007660 18 H 0.408072 -0.037664 -0.005401 -0.007513 0.007660 0.572279 19 H 0.393751 -0.035749 0.007528 -0.008072 -0.004864 -0.031825 20 H -0.000891 0.004172 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006364 -0.009335 0.002345 -0.000077 0.000158 0.000766 19 20 21 1 C 0.001334 0.390891 0.397640 2 Si -0.008242 -0.046028 0.019513 3 C -0.013304 -0.003187 -0.016310 4 C -0.000746 0.014664 0.021441 5 C -0.000765 0.005696 -0.086022 6 H 0.000011 -0.001856 -0.011266 7 H 0.000005 -0.008982 0.007831 8 H 0.000039 -0.000132 0.000592 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000719 0.000028 -0.000106 12 F 0.000956 -0.001225 0.000801 13 C 0.393751 -0.000891 0.006364 14 C -0.035749 0.004172 -0.009335 15 H 0.007528 -0.000064 0.002345 16 H -0.008072 -0.000002 -0.000077 17 H -0.004864 -0.000017 0.000158 18 H -0.031825 0.000079 0.000766 19 H 0.571040 -0.000090 -0.000057 20 H -0.000090 0.559447 -0.031263 21 H -0.000057 -0.031263 0.580813 Mulliken charges: 1 1 C -0.637402 2 Si 1.631020 3 C -0.721494 4 C -0.137980 5 C -0.216336 6 H 0.100831 7 H 0.113305 8 H 0.104861 9 H 0.100729 10 H 0.132818 11 H 0.113560 12 F -0.507707 13 C -0.527353 14 C -0.397528 15 H 0.116958 16 H 0.122033 17 H 0.120358 18 H 0.125659 19 H 0.128246 20 H 0.118985 21 H 0.116439 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401978 2 Si 1.631020 3 C -0.475116 4 C 0.067610 5 C -0.002200 12 F -0.507707 13 C -0.273448 14 C -0.038180 APT charges: 1 1 C -0.292118 2 Si 1.589915 3 C -0.289871 4 C 0.115772 5 C 0.117015 6 H -0.057696 7 H -0.039621 8 H -0.043299 9 H -0.053942 10 H -0.016482 11 H -0.003437 12 F -0.713676 13 C -0.273035 14 C 0.085096 15 H -0.014494 16 H -0.033144 17 H -0.014697 18 H -0.021381 19 H -0.022573 20 H -0.010280 21 H -0.008051 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310450 2 Si 1.589915 3 C -0.309790 4 C 0.018531 5 C 0.019698 12 F -0.713676 13 C -0.316989 14 C 0.022761 Electronic spatial extent (au): = 1261.2900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8901 Z= 0.2235 Tot= 1.9100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2456 YY= -63.3080 ZZ= -57.1670 XY= 0.9039 XZ= -0.1711 YZ= 0.5875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6613 YY= -4.4012 ZZ= 1.7399 XY= 0.9039 XZ= -0.1711 YZ= 0.5875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5974 YYY= 2.6033 ZZZ= -1.9264 XYY= 1.7596 XXY= 7.1111 XXZ= -1.6268 XZZ= -2.3380 YZZ= 6.5736 YYZ= 1.9397 XYZ= -1.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3224 YYYY= -477.0530 ZZZZ= -333.2184 XXXY= -3.1668 XXXZ= -3.0666 YYYX= -1.3979 YYYZ= 0.1822 ZZZX= 1.0971 ZZZY= -3.3708 XXYY= -232.4671 XXZZ= -211.1074 YYZZ= -123.8323 XXYZ= -2.3942 YYXZ= 1.2801 ZZXY= -1.3000 N-N= 4.865535797051D+02 E-N=-2.449408379728D+03 KE= 6.240360287597D+02 Exact polarizability: 102.769 -1.181 85.443 0.195 0.959 86.930 Approx polarizability: 131.189 -1.743 123.910 0.014 -0.084 124.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085720 -0.000185536 0.000153019 2 14 -0.000173959 -0.000046601 -0.000541002 3 6 -0.000209970 0.000110035 0.000422425 4 6 -0.000042905 0.000008165 0.000057144 5 6 0.000095606 -0.000062906 0.000013035 6 1 0.000038014 0.000012803 -0.000011132 7 1 -0.000019175 0.000007161 -0.000014872 8 1 0.000021782 -0.000012365 -0.000011672 9 1 -0.000016714 0.000036925 -0.000024563 10 1 -0.000015686 0.000016152 0.000044984 11 1 -0.000027340 0.000029895 0.000027117 12 9 0.000005313 0.000077514 -0.000005758 13 6 0.000165918 -0.000047483 -0.000275784 14 6 0.000022389 0.000019793 -0.000017401 15 1 -0.000007399 0.000037283 0.000017668 16 1 -0.000001690 0.000022370 0.000010331 17 1 -0.000005857 -0.000043224 0.000024487 18 1 0.000101854 -0.000040993 0.000044585 19 1 -0.000064754 0.000045812 0.000050272 20 1 0.000020030 0.000013259 -0.000020848 21 1 0.000028823 0.000001938 0.000057966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541002 RMS 0.000112667 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 486.6046656290 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000021 0.000054 0.000085 Rot= 1.000000 0.000001 -0.000030 -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) = -626.034460541 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 0.63032212D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10957 -24.64784 -10.17172 -10.17082 -10.17076 Alpha occ. eigenvalues -- -10.16097 -10.15277 -10.15246 -5.27955 -3.64036 Alpha occ. eigenvalues -- -3.63683 -3.63616 -1.16475 -0.80770 -0.76297 Alpha occ. eigenvalues -- -0.71195 -0.65127 -0.62397 -0.57002 -0.51304 Alpha occ. eigenvalues -- -0.47213 -0.46863 -0.45090 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42217 -0.41150 -0.37845 -0.37626 -0.36813 Alpha occ. eigenvalues -- -0.35924 -0.35464 -0.34037 -0.33043 -0.28900 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04941 0.05359 0.05670 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09894 0.10223 0.10448 0.10897 0.12182 Alpha virt. eigenvalues -- 0.12250 0.12924 0.13106 0.13631 0.14209 Alpha virt. eigenvalues -- 0.14391 0.14938 0.15262 0.16149 0.17421 Alpha virt. eigenvalues -- 0.17599 0.18216 0.19568 0.20334 0.20783 Alpha virt. eigenvalues -- 0.21186 0.21914 0.22983 0.23765 0.24749 Alpha virt. eigenvalues -- 0.25464 0.26358 0.27778 0.28768 0.29154 Alpha virt. eigenvalues -- 0.29815 0.30386 0.31753 0.33201 0.34132 Alpha virt. eigenvalues -- 0.34236 0.34810 0.35678 0.36663 0.38195 Alpha virt. eigenvalues -- 0.38781 0.39362 0.41735 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46483 0.46955 0.47242 0.48661 Alpha virt. eigenvalues -- 0.52109 0.53056 0.53808 0.54470 0.55813 Alpha virt. eigenvalues -- 0.56760 0.57606 0.59124 0.60158 0.61169 Alpha virt. eigenvalues -- 0.62009 0.62496 0.63767 0.64068 0.65532 Alpha virt. eigenvalues -- 0.66377 0.67394 0.67775 0.70194 0.71178 Alpha virt. eigenvalues -- 0.71522 0.72976 0.73717 0.74207 0.74969 Alpha virt. eigenvalues -- 0.75108 0.75295 0.77355 0.78797 0.81027 Alpha virt. eigenvalues -- 0.82275 0.84576 0.87334 0.89139 0.90719 Alpha virt. eigenvalues -- 0.91382 0.93584 0.95375 0.96962 1.01133 Alpha virt. eigenvalues -- 1.02397 1.04576 1.05719 1.07092 1.09986 Alpha virt. eigenvalues -- 1.12120 1.14532 1.17281 1.18966 1.20848 Alpha virt. eigenvalues -- 1.23262 1.23737 1.25523 1.27682 1.29218 Alpha virt. eigenvalues -- 1.30114 1.31260 1.31635 1.34069 1.38591 Alpha virt. eigenvalues -- 1.38846 1.39733 1.39989 1.41727 1.45640 Alpha virt. eigenvalues -- 1.47304 1.48595 1.49191 1.50207 1.52291 Alpha virt. eigenvalues -- 1.58047 1.66675 1.67313 1.69508 1.70887 Alpha virt. eigenvalues -- 1.72897 1.76207 1.79958 1.81820 1.83319 Alpha virt. eigenvalues -- 1.84405 1.85620 1.86245 1.88309 1.89861 Alpha virt. eigenvalues -- 1.92648 1.94734 1.96246 1.98991 2.01751 Alpha virt. eigenvalues -- 2.04253 2.07638 2.09452 2.13593 2.14771 Alpha virt. eigenvalues -- 2.16202 2.17676 2.21133 2.22222 2.23655 Alpha virt. eigenvalues -- 2.25217 2.26035 2.26536 2.28146 2.30198 Alpha virt. eigenvalues -- 2.32145 2.33053 2.35855 2.36219 2.37934 Alpha virt. eigenvalues -- 2.40357 2.41756 2.44524 2.44888 2.47006 Alpha virt. eigenvalues -- 2.52269 2.55817 2.56854 2.61370 2.64108 Alpha virt. eigenvalues -- 2.72538 2.74228 2.74776 2.77036 2.78313 Alpha virt. eigenvalues -- 2.80601 2.81594 2.82753 2.83658 2.85130 Alpha virt. eigenvalues -- 2.86571 2.89641 2.91908 2.99958 3.02749 Alpha virt. eigenvalues -- 3.11926 3.20030 3.21965 3.23073 3.25879 Alpha virt. eigenvalues -- 3.27575 3.28653 3.32027 3.34411 3.38625 Alpha virt. eigenvalues -- 3.38859 3.40996 3.44295 3.45008 3.45789 Alpha virt. eigenvalues -- 3.49151 3.51576 3.53050 3.55067 3.55887 Alpha virt. eigenvalues -- 3.56969 3.59733 3.61083 3.62671 3.63848 Alpha virt. eigenvalues -- 3.64864 3.66621 3.68765 3.74392 3.75838 Alpha virt. eigenvalues -- 3.79459 3.81509 3.86304 3.89832 3.92648 Alpha virt. eigenvalues -- 4.18863 4.19497 4.21264 4.22517 4.23416 Alpha virt. eigenvalues -- 4.27908 4.31322 4.39667 4.41829 4.42467 Alpha virt. eigenvalues -- 4.46290 5.98037 6.39845 6.43016 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22903 9.28041 9.46730 Alpha virt. eigenvalues -- 11.54154 11.68327 11.73869 23.84954 23.89972 Alpha virt. eigenvalues -- 23.96676 23.99120 24.01639 24.05152 66.89879 Alpha virt. eigenvalues -- 141.47733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565362 0.297509 0.093102 -0.119297 0.139517 -0.027139 2 Si 0.297509 11.496831 0.258498 -0.067482 -0.129997 -0.003141 3 C 0.093102 0.258498 5.710799 0.046676 -0.023712 0.011761 4 C -0.119297 -0.067482 0.046676 5.393001 0.109945 -0.037346 5 C 0.139517 -0.129997 -0.023712 0.109945 5.463690 0.412027 6 H -0.027139 -0.003141 0.011761 -0.037346 0.412027 0.606276 7 H -0.058510 0.025336 -0.015544 -0.033011 0.417820 -0.039849 8 H -0.000776 0.023640 -0.075791 0.468279 -0.076086 -0.008168 9 H 0.013298 0.002247 -0.018140 0.386696 -0.027414 -0.000986 10 H -0.010153 -0.016192 0.392629 -0.040126 0.015385 -0.000183 11 H -0.005435 -0.024380 0.394754 -0.029258 0.016748 -0.000180 12 F 0.034415 0.308655 0.027592 -0.021049 -0.021012 -0.000085 13 C -0.042840 0.287257 -0.027549 0.029850 -0.034037 -0.001345 14 C -0.019982 -0.043392 -0.017569 0.021666 0.033577 0.000583 15 H -0.002698 0.006627 -0.002709 -0.001659 -0.000438 0.000026 16 H 0.001406 -0.002542 0.000437 0.001056 -0.000642 -0.000002 17 H -0.002179 0.006524 0.000546 -0.004306 0.000621 0.000003 18 H -0.009003 -0.022898 -0.000625 -0.000528 0.001017 -0.000000 19 H 0.001434 -0.008291 -0.013234 -0.000724 -0.000783 0.000010 20 H 0.391049 -0.046041 -0.003173 0.014636 0.005456 -0.001833 21 H 0.397534 0.019582 -0.016208 0.021231 -0.085624 -0.011209 7 8 9 10 11 12 1 C -0.058510 -0.000776 0.013298 -0.010153 -0.005435 0.034415 2 Si 0.025336 0.023640 0.002247 -0.016192 -0.024380 0.308655 3 C -0.015544 -0.075791 -0.018140 0.392629 0.394754 0.027592 4 C -0.033011 0.468279 0.386696 -0.040126 -0.029258 -0.021049 5 C 0.417820 -0.076086 -0.027414 0.015385 0.016748 -0.021012 6 H -0.039849 -0.008168 -0.000986 -0.000183 -0.000180 -0.000085 7 H 0.592681 0.007953 -0.008225 0.000920 -0.000211 -0.000998 8 H 0.007953 0.600067 -0.039824 0.007413 -0.010776 -0.000141 9 H -0.008225 -0.039824 0.604964 -0.011789 -0.000574 -0.000025 10 H 0.000920 0.007413 -0.011789 0.561323 -0.030113 -0.002445 11 H -0.000211 -0.010776 -0.000574 -0.030113 0.572427 0.000762 12 F -0.000998 -0.000141 -0.000025 -0.002445 0.000762 9.230531 13 C -0.000001 -0.000955 -0.000658 -0.003036 0.007364 -0.063579 14 C -0.000450 -0.000232 -0.000059 0.003406 -0.006296 0.014837 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000147 0.000031 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000430 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.001018 20 H -0.009052 -0.000134 -0.000196 -0.000028 0.000028 -0.001217 21 H 0.007829 0.000601 -0.000094 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042840 -0.019982 -0.002698 0.001406 -0.002179 -0.009003 2 Si 0.287257 -0.043392 0.006627 -0.002542 0.006524 -0.022898 3 C -0.027549 -0.017569 -0.002709 0.000437 0.000546 -0.000625 4 C 0.029850 0.021666 -0.001659 0.001056 -0.004306 -0.000528 5 C -0.034037 0.033577 -0.000438 -0.000642 0.000621 0.001017 6 H -0.001345 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000955 -0.000232 -0.000041 -0.000009 0.000147 0.000008 9 H -0.000658 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003036 0.003406 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007364 -0.006296 0.000117 -0.000101 0.000875 -0.000055 12 F -0.063579 0.014837 -0.000051 -0.000153 -0.000047 -0.000430 13 C 5.911813 -0.213496 -0.056841 -0.007573 -0.063358 0.408298 14 C -0.213496 5.462038 0.426741 0.384186 0.430464 -0.037858 15 H -0.056841 0.426741 0.575417 -0.031010 -0.034840 -0.005555 16 H -0.007573 0.384186 -0.031010 0.579881 -0.031289 -0.007506 17 H -0.063358 0.430464 -0.034840 -0.031289 0.573437 0.007685 18 H 0.408298 -0.037858 -0.005555 -0.007506 0.007685 0.572393 19 H 0.393267 -0.035294 0.007510 -0.008126 -0.004716 -0.031813 20 H -0.000901 0.004178 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006345 -0.009345 0.002330 -0.000077 0.000164 0.000780 19 20 21 1 C 0.001434 0.391049 0.397534 2 Si -0.008291 -0.046041 0.019582 3 C -0.013234 -0.003173 -0.016208 4 C -0.000724 0.014636 0.021231 5 C -0.000783 0.005456 -0.085624 6 H 0.000010 -0.001833 -0.011209 7 H 0.000005 -0.009052 0.007829 8 H 0.000038 -0.000134 0.000601 9 H -0.000004 -0.000196 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000710 0.000028 -0.000106 12 F 0.001018 -0.001217 0.000802 13 C 0.393267 -0.000901 0.006345 14 C -0.035294 0.004178 -0.009345 15 H 0.007510 -0.000063 0.002330 16 H -0.008126 -0.000002 -0.000077 17 H -0.004716 -0.000017 0.000164 18 H -0.031813 0.000080 0.000780 19 H 0.571061 -0.000090 -0.000058 20 H -0.000090 0.559708 -0.031339 21 H -0.000058 -0.031339 0.581037 Mulliken charges: 1 1 C -0.636612 2 Si 1.631649 3 C -0.722539 4 C -0.138250 5 C -0.216057 6 H 0.100780 7 H 0.113284 8 H 0.104789 9 H 0.100746 10 H 0.133153 11 H 0.113701 12 F -0.507379 13 C -0.528025 14 C -0.397704 15 H 0.117163 16 H 0.122063 17 H 0.120252 18 H 0.126042 19 H 0.127993 20 H 0.118953 21 H 0.115997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401662 2 Si 1.631649 3 C -0.475685 4 C 0.067285 5 C -0.001992 12 F -0.507379 13 C -0.273990 14 C -0.038226 APT charges: 1 1 C -0.290746 2 Si 1.590177 3 C -0.291546 4 C 0.116233 5 C 0.116678 6 H -0.057599 7 H -0.039675 8 H -0.043236 9 H -0.053977 10 H -0.016163 11 H -0.003193 12 F -0.713563 13 C -0.273679 14 C 0.085311 15 H -0.014357 16 H -0.033126 17 H -0.014744 18 H -0.021472 19 H -0.022286 20 H -0.010808 21 H -0.008228 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309782 2 Si 1.590177 3 C -0.310902 4 C 0.019020 5 C 0.019403 12 F -0.713563 13 C -0.317437 14 C 0.023084 Electronic spatial extent (au): = 1261.0764 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1636 Y= -1.8895 Z= 0.2159 Tot= 1.9088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2388 YY= -63.3067 ZZ= -57.1696 XY= 0.9033 XZ= -0.1750 YZ= 0.5790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6662 YY= -4.4017 ZZ= 1.7354 XY= 0.9033 XZ= -0.1750 YZ= 0.5790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6256 YYY= 2.5773 ZZZ= -1.9800 XYY= 1.7564 XXY= 7.1060 XXZ= -1.6509 XZZ= -2.3538 YZZ= 6.5610 YYZ= 1.9168 XYZ= -1.0140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1680 YYYY= -477.0004 ZZZZ= -333.1127 XXXY= -3.1804 XXXZ= -3.1124 YYYX= -1.3936 YYYZ= 0.2938 ZZZX= 0.8934 ZZZY= -3.3241 XXYY= -232.4603 XXZZ= -211.0452 YYZZ= -123.8089 XXYZ= -2.4252 YYXZ= 1.2524 ZZXY= -1.3091 N-N= 4.866046656290D+02 E-N=-2.449514427428D+03 KE= 6.240388758845D+02 Exact polarizability: 102.732 -1.178 85.436 0.228 0.951 86.912 Approx polarizability: 131.136 -1.741 123.899 0.075 -0.099 124.088 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 -0.000084468 0.000182458 -0.000149070 2 14 0.000170472 0.000049466 0.000543755 3 6 0.000212412 -0.000109312 -0.000424673 4 6 0.000043446 -0.000007228 -0.000059119 5 6 -0.000094883 0.000061496 -0.000012891 6 1 -0.000038336 -0.000014985 0.000009418 7 1 0.000018969 -0.000008639 0.000016863 8 1 -0.000021756 0.000013533 0.000008144 9 1 0.000015589 -0.000034579 0.000023523 10 1 0.000015532 -0.000012359 -0.000043291 11 1 0.000027383 -0.000025688 -0.000027805 12 9 -0.000005116 -0.000077187 0.000010669 13 6 -0.000172054 0.000052961 0.000276285 14 6 -0.000022246 -0.000021334 0.000015413 15 1 0.000007132 -0.000038916 -0.000021226 16 1 0.000002042 -0.000022425 -0.000012659 17 1 0.000005117 0.000045429 -0.000026049 18 1 -0.000098968 0.000036284 -0.000048605 19 1 0.000067999 -0.000046088 -0.000041705 20 1 -0.000020200 -0.000018428 0.000022388 21 1 -0.000028065 -0.000004457 -0.000059365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543755 RMS 0.000112991 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 486.5184072446 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000051 0.000004 -0.000017 Rot= 1.000000 -0.000037 0.000011 -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) = -626.034460021 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63102238D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -- -66.10979 -24.64778 -10.17183 -10.17091 -10.17071 Alpha occ. eigenvalues -- -10.16097 -10.15286 -10.15272 -5.27972 -3.64052 Alpha occ. eigenvalues -- -3.63700 -3.63633 -1.16464 -0.80769 -0.76282 Alpha occ. eigenvalues -- -0.71207 -0.65123 -0.62387 -0.57008 -0.51304 Alpha occ. eigenvalues -- -0.47212 -0.46862 -0.45077 -0.43863 -0.43131 Alpha occ. eigenvalues -- -0.42207 -0.41150 -0.37836 -0.37619 -0.36821 Alpha occ. eigenvalues -- -0.35916 -0.35490 -0.34043 -0.33050 -0.28884 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04938 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06879 0.07181 0.07507 0.08867 0.09005 Alpha virt. eigenvalues -- 0.09887 0.10222 0.10446 0.10891 0.12186 Alpha virt. eigenvalues -- 0.12251 0.12926 0.13107 0.13627 0.14212 Alpha virt. eigenvalues -- 0.14389 0.14939 0.15253 0.16135 0.17415 Alpha virt. eigenvalues -- 0.17598 0.18216 0.19570 0.20332 0.20756 Alpha virt. eigenvalues -- 0.21178 0.21915 0.22974 0.23766 0.24728 Alpha virt. eigenvalues -- 0.25446 0.26354 0.27774 0.28762 0.29150 Alpha virt. eigenvalues -- 0.29821 0.30378 0.31726 0.33216 0.34109 Alpha virt. eigenvalues -- 0.34237 0.34801 0.35655 0.36661 0.38200 Alpha virt. eigenvalues -- 0.38780 0.39360 0.41732 0.42024 0.43336 Alpha virt. eigenvalues -- 0.44586 0.46477 0.46939 0.47249 0.48656 Alpha virt. eigenvalues -- 0.52116 0.53031 0.53796 0.54487 0.55789 Alpha virt. eigenvalues -- 0.56767 0.57600 0.59146 0.60161 0.61168 Alpha virt. eigenvalues -- 0.62010 0.62487 0.63764 0.64068 0.65543 Alpha virt. eigenvalues -- 0.66367 0.67385 0.67770 0.70186 0.71181 Alpha virt. eigenvalues -- 0.71511 0.72942 0.73682 0.74188 0.74958 Alpha virt. eigenvalues -- 0.75105 0.75296 0.77339 0.78786 0.81025 Alpha virt. eigenvalues -- 0.82249 0.84526 0.87370 0.89120 0.90695 Alpha virt. eigenvalues -- 0.91379 0.93588 0.95376 0.96928 1.01113 Alpha virt. eigenvalues -- 1.02355 1.04540 1.05700 1.07070 1.09978 Alpha virt. eigenvalues -- 1.12108 1.14543 1.17286 1.18959 1.20856 Alpha virt. eigenvalues -- 1.23263 1.23725 1.25490 1.27673 1.29217 Alpha virt. eigenvalues -- 1.30109 1.31253 1.31606 1.34042 1.38577 Alpha virt. eigenvalues -- 1.38804 1.39731 1.39981 1.41695 1.45625 Alpha virt. eigenvalues -- 1.47311 1.48567 1.49173 1.50166 1.52307 Alpha virt. eigenvalues -- 1.58019 1.66652 1.67306 1.69568 1.70801 Alpha virt. eigenvalues -- 1.72901 1.76200 1.79863 1.81864 1.83330 Alpha virt. eigenvalues -- 1.84394 1.85606 1.86230 1.88298 1.89851 Alpha virt. eigenvalues -- 1.92666 1.94722 1.96194 1.99050 2.01793 Alpha virt. eigenvalues -- 2.04232 2.07628 2.09449 2.13571 2.14774 Alpha virt. eigenvalues -- 2.16233 2.17681 2.21130 2.22191 2.23673 Alpha virt. eigenvalues -- 2.25183 2.26050 2.26540 2.28134 2.30195 Alpha virt. eigenvalues -- 2.32139 2.33022 2.35823 2.36202 2.37930 Alpha virt. eigenvalues -- 2.40343 2.41717 2.44474 2.44949 2.46946 Alpha virt. eigenvalues -- 2.52196 2.55864 2.56817 2.61341 2.64114 Alpha virt. eigenvalues -- 2.72556 2.74214 2.74776 2.77022 2.78296 Alpha virt. eigenvalues -- 2.80585 2.81590 2.82760 2.83654 2.85125 Alpha virt. eigenvalues -- 2.86522 2.89611 2.91882 2.99911 3.02725 Alpha virt. eigenvalues -- 3.11895 3.19994 3.21982 3.23082 3.25818 Alpha virt. eigenvalues -- 3.27558 3.28597 3.32010 3.34299 3.38581 Alpha virt. eigenvalues -- 3.38827 3.41058 3.44227 3.45038 3.45788 Alpha virt. eigenvalues -- 3.49101 3.51550 3.53036 3.55020 3.55859 Alpha virt. eigenvalues -- 3.56888 3.59723 3.61058 3.62664 3.63825 Alpha virt. eigenvalues -- 3.64833 3.66571 3.68795 3.74413 3.75837 Alpha virt. eigenvalues -- 3.79356 3.81447 3.86303 3.89773 3.92632 Alpha virt. eigenvalues -- 4.18858 4.19512 4.21273 4.22517 4.23416 Alpha virt. eigenvalues -- 4.27845 4.31263 4.39628 4.41771 4.42374 Alpha virt. eigenvalues -- 4.46293 5.97993 6.39851 6.43015 6.48872 Alpha virt. eigenvalues -- 9.10147 9.10411 9.22888 9.28013 9.46699 Alpha virt. eigenvalues -- 11.54133 11.68246 11.73837 23.84938 23.89956 Alpha virt. eigenvalues -- 23.96660 23.99052 24.01632 24.05174 66.89871 Alpha virt. eigenvalues -- 141.47661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563536 0.298658 0.092192 -0.118396 0.139191 -0.027127 2 Si 0.298658 11.496498 0.258510 -0.068079 -0.129982 -0.003218 3 C 0.092192 0.258510 5.712090 0.045378 -0.022781 0.011831 4 C -0.118396 -0.068079 0.045378 5.393547 0.110274 -0.037518 5 C 0.139191 -0.129982 -0.022781 0.110274 5.463486 0.412143 6 H -0.027127 -0.003218 0.011831 -0.037518 0.412143 0.606374 7 H -0.058504 0.025297 -0.015614 -0.032867 0.417793 -0.039872 8 H -0.000782 0.023640 -0.075931 0.468388 -0.075998 -0.008190 9 H 0.013440 0.002140 -0.017928 0.386566 -0.027533 -0.000991 10 H -0.010254 -0.016070 0.392498 -0.040278 0.015472 -0.000184 11 H -0.005348 -0.024325 0.395115 -0.029234 0.016595 -0.000179 12 F 0.033973 0.309014 0.027457 -0.020926 -0.020953 -0.000085 13 C -0.042235 0.287146 -0.027874 0.030064 -0.034052 -0.001343 14 C -0.020160 -0.043471 -0.017428 0.021628 0.033602 0.000585 15 H -0.002739 0.006787 -0.002685 -0.001706 -0.000424 0.000027 16 H 0.001409 -0.002531 0.000418 0.001062 -0.000641 -0.000002 17 H -0.002141 0.006391 0.000581 -0.004286 0.000597 0.000003 18 H -0.008877 -0.022796 -0.000581 -0.000519 0.000944 -0.000000 19 H 0.001399 -0.008151 -0.013208 -0.000781 -0.000772 0.000010 20 H 0.391368 -0.046025 -0.003106 0.014546 0.005373 -0.001845 21 H 0.397590 0.019616 -0.016274 0.021261 -0.085785 -0.011244 7 8 9 10 11 12 1 C -0.058504 -0.000782 0.013440 -0.010254 -0.005348 0.033973 2 Si 0.025297 0.023640 0.002140 -0.016070 -0.024325 0.309014 3 C -0.015614 -0.075931 -0.017928 0.392498 0.395115 0.027457 4 C -0.032867 0.468388 0.386566 -0.040278 -0.029234 -0.020926 5 C 0.417793 -0.075998 -0.027533 0.015472 0.016595 -0.020953 6 H -0.039872 -0.008190 -0.000991 -0.000184 -0.000179 -0.000085 7 H 0.592569 0.007935 -0.008248 0.000924 -0.000210 -0.000996 8 H 0.007935 0.599837 -0.039834 0.007418 -0.010677 -0.000139 9 H -0.008248 -0.039834 0.605010 -0.011817 -0.000591 -0.000024 10 H 0.000924 0.007418 -0.011817 0.561205 -0.030110 -0.002402 11 H -0.000210 -0.010677 -0.000591 -0.030110 0.572032 0.000756 12 F -0.000996 -0.000139 -0.000024 -0.002402 0.000756 9.230281 13 C 0.000011 -0.000935 -0.000665 -0.003035 0.007291 -0.063464 14 C -0.000452 -0.000248 -0.000060 0.003390 -0.006240 0.014830 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000860 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000387 19 H 0.000005 0.000038 -0.000004 0.000086 0.000716 0.000979 20 H -0.008975 -0.000133 -0.000195 -0.000028 0.000028 -0.001205 21 H 0.007838 0.000598 -0.000097 -0.000173 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042235 -0.020160 -0.002739 0.001409 -0.002141 -0.008877 2 Si 0.287146 -0.043471 0.006787 -0.002531 0.006391 -0.022796 3 C -0.027874 -0.017428 -0.002685 0.000418 0.000581 -0.000581 4 C 0.030064 0.021628 -0.001706 0.001062 -0.004286 -0.000519 5 C -0.034052 0.033602 -0.000424 -0.000641 0.000597 0.000944 6 H -0.001343 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000452 0.000005 0.000000 0.000006 0.000010 8 H -0.000935 -0.000248 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000665 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003035 0.003390 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007291 -0.006240 0.000119 -0.000100 0.000860 -0.000055 12 F -0.063464 0.014830 -0.000052 -0.000153 -0.000047 -0.000387 13 C 5.909832 -0.212263 -0.056941 -0.007610 -0.063255 0.408256 14 C -0.212263 5.461053 0.426665 0.384228 0.430467 -0.037749 15 H -0.056941 0.426665 0.575552 -0.031028 -0.034856 -0.005457 16 H -0.007610 0.384228 -0.031028 0.579869 -0.031269 -0.007497 17 H -0.063255 0.430467 -0.034856 -0.031269 0.573455 0.007669 18 H 0.408256 -0.037749 -0.005457 -0.007497 0.007669 0.572301 19 H 0.393480 -0.035659 0.007520 -0.008093 -0.004808 -0.031823 20 H -0.000887 0.004165 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006307 -0.009341 0.002341 -0.000077 0.000161 0.000769 19 20 21 1 C 0.001399 0.391368 0.397590 2 Si -0.008151 -0.046025 0.019616 3 C -0.013208 -0.003106 -0.016274 4 C -0.000781 0.014546 0.021261 5 C -0.000772 0.005373 -0.085785 6 H 0.000010 -0.001845 -0.011244 7 H 0.000005 -0.008975 0.007838 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000097 10 H 0.000086 -0.000028 -0.000173 11 H 0.000716 0.000028 -0.000106 12 F 0.000979 -0.001205 0.000803 13 C 0.393480 -0.000887 0.006307 14 C -0.035659 0.004165 -0.009341 15 H 0.007520 -0.000064 0.002341 16 H -0.008093 -0.000002 -0.000077 17 H -0.004808 -0.000017 0.000161 18 H -0.031823 0.000080 0.000769 19 H 0.571122 -0.000090 -0.000057 20 H -0.000090 0.559505 -0.031327 21 H -0.000057 -0.031327 0.580985 Mulliken charges: 1 1 C -0.636191 2 Si 1.630952 3 C -0.722658 4 C -0.138121 5 C -0.216549 6 H 0.100825 7 H 0.113345 8 H 0.104907 9 H 0.100794 10 H 0.133436 11 H 0.113661 12 F -0.507261 13 C -0.527829 14 C -0.397543 15 H 0.117008 16 H 0.122025 17 H 0.120313 18 H 0.125749 19 H 0.128088 20 H 0.118834 21 H 0.116213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401143 2 Si 1.630952 3 C -0.475560 4 C 0.067581 5 C -0.002379 12 F -0.507261 13 C -0.273992 14 C -0.038197 APT charges: 1 1 C -0.290943 2 Si 1.589942 3 C -0.291087 4 C 0.116076 5 C 0.116724 6 H -0.057659 7 H -0.039661 8 H -0.043202 9 H -0.054047 10 H -0.016338 11 H -0.002910 12 F -0.713712 13 C -0.273117 14 C 0.085125 15 H -0.014462 16 H -0.033160 17 H -0.014753 18 H -0.021455 19 H -0.022560 20 H -0.010486 21 H -0.008315 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309744 2 Si 1.589942 3 C -0.310336 4 C 0.018827 5 C 0.019404 12 F -0.713712 13 C -0.317132 14 C 0.022750 Electronic spatial extent (au): = 1261.4063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1551 Y= -1.8922 Z= 0.2133 Tot= 1.9105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2489 YY= -63.3155 ZZ= -57.1606 XY= 0.9049 XZ= -0.1723 YZ= 0.5844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6594 YY= -4.4072 ZZ= 1.7477 XY= 0.9049 XZ= -0.1723 YZ= 0.5844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5952 YYY= 2.5700 ZZZ= -1.9768 XYY= 1.7663 XXY= 7.1126 XXZ= -1.6328 XZZ= -2.3398 YZZ= 6.5593 YYZ= 1.9223 XYZ= -1.0167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3583 YYYY= -477.1216 ZZZZ= -333.2417 XXXY= -3.1724 XXXZ= -3.1395 YYYX= -1.4273 YYYZ= 0.2180 ZZZX= 0.9734 ZZZY= -3.2773 XXYY= -232.4946 XXZZ= -211.1311 YYZZ= -123.8606 XXYZ= -2.4188 YYXZ= 1.2431 ZZXY= -1.3066 N-N= 4.865184072446D+02 E-N=-2.449335817133D+03 KE= 6.240339623865D+02 Exact polarizability: 102.771 -1.179 85.454 0.218 0.954 86.938 Approx polarizability: 131.188 -1.743 123.929 0.056 -0.096 124.138 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 -0.000242187 -0.000133793 -0.000441685 2 14 -0.000311278 0.000135392 0.000540026 3 6 0.000303167 0.000326598 0.000182233 4 6 0.000168054 -0.000007986 -0.000009239 5 6 0.000008831 -0.000062872 -0.000146387 6 1 -0.000015438 0.000009280 0.000016997 7 1 -0.000005765 0.000000587 -0.000001807 8 1 -0.000049149 0.000030263 0.000014702 9 1 0.000002928 -0.000068300 0.000003461 10 1 -0.000014011 -0.000048764 -0.000111610 11 1 -0.000053337 -0.000031716 0.000130899 12 9 0.000049039 -0.000243113 -0.000069323 13 6 0.000130054 -0.000031354 -0.000083967 14 6 0.000031929 0.000040837 -0.000014179 15 1 -0.000003572 0.000014544 0.000005977 16 1 -0.000000257 0.000019689 0.000004234 17 1 -0.000005212 -0.000017004 0.000007969 18 1 0.000032971 -0.000018702 0.000016365 19 1 -0.000006707 0.000022647 0.000015802 20 1 -0.000020398 0.000040207 -0.000092806 21 1 0.000000338 0.000023560 0.000032341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540026 RMS 0.000133273 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 486.6397953449 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000051 -0.000004 0.000017 Rot= 1.000000 0.000037 -0.000011 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) = -626.034459953 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62842098D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.11D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.36D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10949 -24.64786 -10.17164 -10.17080 -10.17079 Alpha occ. eigenvalues -- -10.16102 -10.15270 -10.15239 -5.27949 -3.64029 Alpha occ. eigenvalues -- -3.63677 -3.63609 -1.16487 -0.80770 -0.76301 Alpha occ. eigenvalues -- -0.71190 -0.65126 -0.62400 -0.56999 -0.51308 Alpha occ. eigenvalues -- -0.47219 -0.46859 -0.45093 -0.43875 -0.43133 Alpha occ. eigenvalues -- -0.42224 -0.41156 -0.37851 -0.37631 -0.36803 Alpha occ. eigenvalues -- -0.35927 -0.35453 -0.34033 -0.33038 -0.28907 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04940 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06870 0.07181 0.07510 0.08870 0.09008 Alpha virt. eigenvalues -- 0.09896 0.10223 0.10447 0.10905 0.12177 Alpha virt. eigenvalues -- 0.12248 0.12924 0.13104 0.13632 0.14207 Alpha virt. eigenvalues -- 0.14393 0.14942 0.15257 0.16156 0.17432 Alpha virt. eigenvalues -- 0.17594 0.18214 0.19561 0.20338 0.20800 Alpha virt. eigenvalues -- 0.21186 0.21916 0.22984 0.23766 0.24750 Alpha virt. eigenvalues -- 0.25480 0.26356 0.27782 0.28769 0.29170 Alpha virt. eigenvalues -- 0.29825 0.30377 0.31755 0.33194 0.34119 Alpha virt. eigenvalues -- 0.34241 0.34838 0.35675 0.36659 0.38194 Alpha virt. eigenvalues -- 0.38771 0.39370 0.41733 0.42022 0.43338 Alpha virt. eigenvalues -- 0.44547 0.46494 0.46963 0.47234 0.48666 Alpha virt. eigenvalues -- 0.52121 0.53048 0.53807 0.54460 0.55816 Alpha virt. eigenvalues -- 0.56752 0.57606 0.59126 0.60161 0.61166 Alpha virt. eigenvalues -- 0.62021 0.62502 0.63767 0.64072 0.65543 Alpha virt. eigenvalues -- 0.66375 0.67406 0.67785 0.70189 0.71175 Alpha virt. eigenvalues -- 0.71536 0.72987 0.73708 0.74241 0.74972 Alpha virt. eigenvalues -- 0.75097 0.75310 0.77364 0.78800 0.81015 Alpha virt. eigenvalues -- 0.82285 0.84592 0.87319 0.89130 0.90715 Alpha virt. eigenvalues -- 0.91409 0.93596 0.95316 0.96985 1.01141 Alpha virt. eigenvalues -- 1.02434 1.04611 1.05739 1.07086 1.09986 Alpha virt. eigenvalues -- 1.12131 1.14530 1.17281 1.18959 1.20857 Alpha virt. eigenvalues -- 1.23247 1.23717 1.25527 1.27676 1.29238 Alpha virt. eigenvalues -- 1.30102 1.31263 1.31631 1.34064 1.38591 Alpha virt. eigenvalues -- 1.38864 1.39750 1.39990 1.41745 1.45654 Alpha virt. eigenvalues -- 1.47298 1.48588 1.49205 1.50232 1.52298 Alpha virt. eigenvalues -- 1.58042 1.66670 1.67327 1.69466 1.70910 Alpha virt. eigenvalues -- 1.72895 1.76223 1.80013 1.81821 1.83334 Alpha virt. eigenvalues -- 1.84411 1.85663 1.86252 1.88312 1.89872 Alpha virt. eigenvalues -- 1.92585 1.94779 1.96220 1.98968 2.01754 Alpha virt. eigenvalues -- 2.04197 2.07649 2.09468 2.13570 2.14752 Alpha virt. eigenvalues -- 2.16215 2.17672 2.21138 2.22225 2.23653 Alpha virt. eigenvalues -- 2.25236 2.26046 2.26554 2.28126 2.30203 Alpha virt. eigenvalues -- 2.32145 2.33045 2.35868 2.36222 2.37936 Alpha virt. eigenvalues -- 2.40370 2.41741 2.44561 2.44927 2.46978 Alpha virt. eigenvalues -- 2.52305 2.55778 2.56889 2.61374 2.64131 Alpha virt. eigenvalues -- 2.72536 2.74255 2.74748 2.77030 2.78331 Alpha virt. eigenvalues -- 2.80620 2.81582 2.82779 2.83680 2.85131 Alpha virt. eigenvalues -- 2.86630 2.89665 2.91930 2.99988 3.02768 Alpha virt. eigenvalues -- 3.11939 3.20002 3.21989 3.23074 3.25865 Alpha virt. eigenvalues -- 3.27588 3.28664 3.32022 3.34453 3.38642 Alpha virt. eigenvalues -- 3.38832 3.41027 3.44295 3.45008 3.45828 Alpha virt. eigenvalues -- 3.49152 3.51547 3.53088 3.55039 3.55905 Alpha virt. eigenvalues -- 3.57015 3.59747 3.61091 3.62672 3.63863 Alpha virt. eigenvalues -- 3.64885 3.66632 3.68712 3.74304 3.75860 Alpha virt. eigenvalues -- 3.79500 3.81527 3.86299 3.89881 3.92628 Alpha virt. eigenvalues -- 4.18870 4.19489 4.21251 4.22516 4.23411 Alpha virt. eigenvalues -- 4.27928 4.31358 4.39689 4.41861 4.42501 Alpha virt. eigenvalues -- 4.46296 5.98035 6.39842 6.43017 6.48868 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22914 9.28050 9.46768 Alpha virt. eigenvalues -- 11.54160 11.68361 11.73902 23.84960 23.89971 Alpha virt. eigenvalues -- 23.96682 23.99160 24.01640 24.05136 66.89893 Alpha virt. eigenvalues -- 141.47754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567998 0.297407 0.093934 -0.120855 0.139230 -0.027306 2 Si 0.297407 11.496152 0.258822 -0.066408 -0.130744 -0.003081 3 C 0.093934 0.258822 5.708289 0.047316 -0.024045 0.011638 4 C -0.120855 -0.066408 0.047316 5.392468 0.109771 -0.037260 5 C 0.139230 -0.130744 -0.024045 0.109771 5.465461 0.412138 6 H -0.027306 -0.003081 0.011638 -0.037260 0.412138 0.606342 7 H -0.058383 0.025323 -0.015490 -0.032997 0.417643 -0.039841 8 H -0.000774 0.023589 -0.075728 0.468437 -0.076298 -0.008178 9 H 0.013306 0.002256 -0.018070 0.386650 -0.027386 -0.000989 10 H -0.009995 -0.016321 0.392829 -0.039822 0.015172 -0.000182 11 H -0.005475 -0.024223 0.394631 -0.029503 0.016794 -0.000182 12 F 0.034923 0.308419 0.027474 -0.021068 -0.021231 -0.000085 13 C -0.043325 0.287663 -0.027526 0.029870 -0.034156 -0.001344 14 C -0.019932 -0.043401 -0.017577 0.021442 0.033826 0.000581 15 H -0.002727 0.006614 -0.002715 -0.001646 -0.000435 0.000027 16 H 0.001405 -0.002533 0.000447 0.001054 -0.000644 -0.000002 17 H -0.002164 0.006533 0.000511 -0.004278 0.000601 0.000003 18 H -0.008973 -0.022828 -0.000543 -0.000527 0.000997 -0.000000 19 H 0.001369 -0.008383 -0.013331 -0.000689 -0.000776 0.000010 20 H 0.390567 -0.046043 -0.003253 0.014753 0.005780 -0.001845 21 H 0.397584 0.019476 -0.016242 0.021411 -0.085860 -0.011230 7 8 9 10 11 12 1 C -0.058383 -0.000774 0.013306 -0.009995 -0.005475 0.034923 2 Si 0.025323 0.023589 0.002256 -0.016321 -0.024223 0.308419 3 C -0.015490 -0.075728 -0.018070 0.392829 0.394631 0.027474 4 C -0.032997 0.468437 0.386650 -0.039822 -0.029503 -0.021068 5 C 0.417643 -0.076298 -0.027386 0.015172 0.016794 -0.021231 6 H -0.039841 -0.008178 -0.000989 -0.000182 -0.000182 -0.000085 7 H 0.592656 0.007965 -0.008172 0.000921 -0.000214 -0.000992 8 H 0.007965 0.600293 -0.039801 0.007408 -0.010909 -0.000142 9 H -0.008172 -0.039801 0.604756 -0.011687 -0.000553 -0.000026 10 H 0.000921 0.007408 -0.011687 0.561595 -0.030193 -0.002467 11 H -0.000214 -0.010909 -0.000553 -0.030193 0.572934 0.000769 12 F -0.000992 -0.000142 -0.000026 -0.002467 0.000769 9.231175 13 C -0.000008 -0.001033 -0.000655 -0.003007 0.007381 -0.063659 14 C -0.000447 -0.000174 -0.000055 0.003400 -0.006349 0.014833 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000893 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000407 19 H 0.000005 0.000039 -0.000004 0.000089 0.000713 0.000995 20 H -0.009059 -0.000133 -0.000196 -0.000027 0.000028 -0.001238 21 H 0.007822 0.000596 -0.000093 -0.000171 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.043325 -0.019932 -0.002727 0.001405 -0.002164 -0.008973 2 Si 0.287663 -0.043401 0.006614 -0.002533 0.006533 -0.022828 3 C -0.027526 -0.017577 -0.002715 0.000447 0.000511 -0.000543 4 C 0.029870 0.021442 -0.001646 0.001054 -0.004278 -0.000527 5 C -0.034156 0.033826 -0.000435 -0.000644 0.000601 0.000997 6 H -0.001344 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000008 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.001033 -0.000174 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000655 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003007 0.003400 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007381 -0.006349 0.000118 -0.000101 0.000893 -0.000055 12 F -0.063659 0.014833 -0.000052 -0.000153 -0.000047 -0.000407 13 C 5.911701 -0.213742 -0.056946 -0.007539 -0.063275 0.408113 14 C -0.213742 5.462196 0.426818 0.384148 0.430428 -0.037770 15 H -0.056946 0.426818 0.575476 -0.031027 -0.034840 -0.005499 16 H -0.007539 0.384148 -0.031027 0.579858 -0.031269 -0.007522 17 H -0.063275 0.430428 -0.034840 -0.031269 0.573376 0.007676 18 H 0.408113 -0.037770 -0.005499 -0.007522 0.007676 0.572371 19 H 0.393539 -0.035381 0.007518 -0.008105 -0.004771 -0.031815 20 H -0.000904 0.004185 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006402 -0.009340 0.002333 -0.000077 0.000162 0.000777 19 20 21 1 C 0.001369 0.390567 0.397584 2 Si -0.008383 -0.046043 0.019476 3 C -0.013331 -0.003253 -0.016242 4 C -0.000689 0.014753 0.021411 5 C -0.000776 0.005780 -0.085860 6 H 0.000010 -0.001845 -0.011230 7 H 0.000005 -0.009059 0.007822 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000196 -0.000093 10 H 0.000089 -0.000027 -0.000171 11 H 0.000713 0.000028 -0.000106 12 F 0.000995 -0.001238 0.000800 13 C 0.393539 -0.000904 0.006402 14 C -0.035381 0.004185 -0.009340 15 H 0.007518 -0.000063 0.002333 16 H -0.008105 -0.000002 -0.000077 17 H -0.004771 -0.000017 0.000162 18 H -0.031815 0.000080 0.000777 19 H 0.570978 -0.000091 -0.000058 20 H -0.000091 0.559649 -0.031274 21 H -0.000058 -0.031274 0.580866 Mulliken charges: 1 1 C -0.637816 2 Si 1.631711 3 C -0.721374 4 C -0.138119 5 C -0.215839 6 H 0.100786 7 H 0.113245 8 H 0.104741 9 H 0.100682 10 H 0.132538 11 H 0.113602 12 F -0.507822 13 C -0.527550 14 C -0.397690 15 H 0.117113 16 H 0.122070 17 H 0.120296 18 H 0.125950 19 H 0.128149 20 H 0.119105 21 H 0.116222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402489 2 Si 1.631711 3 C -0.475234 4 C 0.067304 5 C -0.001809 12 F -0.507822 13 C -0.273452 14 C -0.038210 APT charges: 1 1 C -0.291921 2 Si 1.590149 3 C -0.290327 4 C 0.115926 5 C 0.116972 6 H -0.057637 7 H -0.039635 8 H -0.043333 9 H -0.053872 10 H -0.016311 11 H -0.003722 12 F -0.713527 13 C -0.273600 14 C 0.085281 15 H -0.014388 16 H -0.033111 17 H -0.014687 18 H -0.021395 19 H -0.022296 20 H -0.010602 21 H -0.007965 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310487 2 Si 1.590149 3 C -0.310359 4 C 0.018721 5 C 0.019699 12 F -0.713527 13 C -0.317291 14 C 0.023095 Electronic spatial extent (au): = 1260.9601 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1681 Y= -1.8874 Z= 0.2261 Tot= 1.9083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2355 YY= -63.2993 ZZ= -57.1760 XY= 0.9023 XZ= -0.1738 YZ= 0.5823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6681 YY= -4.3957 ZZ= 1.7276 XY= 0.9023 XZ= -0.1738 YZ= 0.5823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6279 YYY= 2.6106 ZZZ= -1.9295 XYY= 1.7495 XXY= 7.1045 XXZ= -1.6448 XZZ= -2.3522 YZZ= 6.5753 YYZ= 1.9343 XYZ= -1.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1322 YYYY= -476.9322 ZZZZ= -333.0890 XXXY= -3.1748 XXXZ= -3.0394 YYYX= -1.3644 YYYZ= 0.2580 ZZZX= 1.0171 ZZZY= -3.4175 XXYY= -232.4328 XXZZ= -211.0212 YYZZ= -123.7808 XXYZ= -2.4005 YYXZ= 1.2894 ZZXY= -1.3027 N-N= 4.866397953449D+02 E-N=-2.449586879584D+03 KE= 6.240409237076D+02 Exact polarizability: 102.729 -1.180 85.425 0.205 0.957 86.904 Approx polarizability: 131.138 -1.741 123.880 0.033 -0.087 124.070 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 0.000243052 0.000129299 0.000446475 2 14 0.000309861 -0.000134677 -0.000540169 3 6 -0.000304032 -0.000322416 -0.000190878 4 6 -0.000167030 0.000006849 0.000007055 5 6 -0.000008221 0.000061513 0.000147204 6 1 0.000015220 -0.000011701 -0.000018467 7 1 0.000005870 -0.000001588 0.000003512 8 1 0.000050106 -0.000027921 -0.000018440 9 1 -0.000004676 0.000070728 -0.000004108 10 1 0.000009411 0.000045691 0.000117040 11 1 0.000058004 0.000041542 -0.000126422 12 9 -0.000048976 0.000244164 0.000074314 13 6 -0.000130590 0.000031887 0.000084859 14 6 -0.000032117 -0.000041176 0.000012289 15 1 0.000003588 -0.000016434 -0.000008667 16 1 0.000000336 -0.000019788 -0.000006461 17 1 0.000004998 0.000018606 -0.000010698 18 1 -0.000032720 0.000016970 -0.000014621 19 1 0.000006878 -0.000020937 -0.000013561 20 1 0.000020249 -0.000045754 0.000093728 21 1 0.000000790 -0.000024855 -0.000033984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540169 RMS 0.000133693 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 486.5636140852 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000034 0.000029 -0.000056 Rot= 1.000000 0.000012 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) = -626.034459949 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63003809D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10969 -24.64781 -10.17169 -10.17081 -10.17079 Alpha occ. eigenvalues -- -10.16100 -10.15272 -10.15260 -5.27965 -3.64044 Alpha occ. eigenvalues -- -3.63693 -3.63625 -1.16461 -0.80764 -0.76308 Alpha occ. eigenvalues -- -0.71192 -0.65122 -0.62404 -0.56997 -0.51300 Alpha occ. eigenvalues -- -0.47209 -0.46856 -0.45093 -0.43877 -0.43128 Alpha occ. eigenvalues -- -0.42209 -0.41146 -0.37844 -0.37631 -0.36811 Alpha occ. eigenvalues -- -0.35931 -0.35463 -0.34035 -0.33037 -0.28905 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01412 0.01736 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04940 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06870 0.07179 0.07509 0.08867 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10454 0.10892 0.12179 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13103 0.13632 0.14207 Alpha virt. eigenvalues -- 0.14392 0.14942 0.15253 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17590 0.18212 0.19568 0.20340 0.20780 Alpha virt. eigenvalues -- 0.21177 0.21907 0.22983 0.23769 0.24755 Alpha virt. eigenvalues -- 0.25460 0.26355 0.27778 0.28765 0.29161 Alpha virt. eigenvalues -- 0.29827 0.30372 0.31749 0.33202 0.34112 Alpha virt. eigenvalues -- 0.34230 0.34826 0.35665 0.36661 0.38201 Alpha virt. eigenvalues -- 0.38771 0.39363 0.41739 0.42018 0.43333 Alpha virt. eigenvalues -- 0.44567 0.46480 0.46958 0.47233 0.48663 Alpha virt. eigenvalues -- 0.52120 0.53031 0.53812 0.54483 0.55806 Alpha virt. eigenvalues -- 0.56755 0.57600 0.59118 0.60163 0.61158 Alpha virt. eigenvalues -- 0.62008 0.62497 0.63759 0.64078 0.65535 Alpha virt. eigenvalues -- 0.66367 0.67399 0.67780 0.70201 0.71178 Alpha virt. eigenvalues -- 0.71520 0.72990 0.73687 0.74201 0.74969 Alpha virt. eigenvalues -- 0.75102 0.75298 0.77367 0.78790 0.81017 Alpha virt. eigenvalues -- 0.82271 0.84575 0.87330 0.89127 0.90669 Alpha virt. eigenvalues -- 0.91398 0.93589 0.95351 0.96960 1.01125 Alpha virt. eigenvalues -- 1.02386 1.04586 1.05714 1.07084 1.09979 Alpha virt. eigenvalues -- 1.12143 1.14535 1.17284 1.18955 1.20856 Alpha virt. eigenvalues -- 1.23249 1.23725 1.25507 1.27675 1.29235 Alpha virt. eigenvalues -- 1.30107 1.31265 1.31626 1.34049 1.38589 Alpha virt. eigenvalues -- 1.38833 1.39739 1.39974 1.41725 1.45650 Alpha virt. eigenvalues -- 1.47303 1.48588 1.49201 1.50194 1.52282 Alpha virt. eigenvalues -- 1.58050 1.66640 1.67324 1.69509 1.70847 Alpha virt. eigenvalues -- 1.72920 1.76219 1.79973 1.81838 1.83280 Alpha virt. eigenvalues -- 1.84408 1.85603 1.86229 1.88316 1.89883 Alpha virt. eigenvalues -- 1.92593 1.94793 1.96228 1.99046 2.01740 Alpha virt. eigenvalues -- 2.04255 2.07653 2.09430 2.13546 2.14721 Alpha virt. eigenvalues -- 2.16212 2.17665 2.21119 2.22203 2.23663 Alpha virt. eigenvalues -- 2.25235 2.26031 2.26568 2.28103 2.30201 Alpha virt. eigenvalues -- 2.32141 2.33034 2.35873 2.36227 2.37926 Alpha virt. eigenvalues -- 2.40340 2.41741 2.44504 2.44960 2.46937 Alpha virt. eigenvalues -- 2.52256 2.55813 2.56835 2.61344 2.64127 Alpha virt. eigenvalues -- 2.72522 2.74230 2.74758 2.77011 2.78299 Alpha virt. eigenvalues -- 2.80606 2.81586 2.82755 2.83680 2.85118 Alpha virt. eigenvalues -- 2.86543 2.89618 2.91894 2.99971 3.02722 Alpha virt. eigenvalues -- 3.11922 3.19997 3.21970 3.23066 3.25818 Alpha virt. eigenvalues -- 3.27606 3.28646 3.32022 3.34396 3.38604 Alpha virt. eigenvalues -- 3.38833 3.41110 3.44198 3.45056 3.45805 Alpha virt. eigenvalues -- 3.49133 3.51556 3.53107 3.55015 3.55872 Alpha virt. eigenvalues -- 3.56977 3.59738 3.61085 3.62660 3.63864 Alpha virt. eigenvalues -- 3.64867 3.66619 3.68763 3.74356 3.75823 Alpha virt. eigenvalues -- 3.79434 3.81510 3.86298 3.89851 3.92642 Alpha virt. eigenvalues -- 4.18875 4.19491 4.21259 4.22519 4.23398 Alpha virt. eigenvalues -- 4.27912 4.31316 4.39679 4.41868 4.42421 Alpha virt. eigenvalues -- 4.46302 5.98011 6.39843 6.43017 6.48870 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22889 9.28030 9.46682 Alpha virt. eigenvalues -- 11.54133 11.68320 11.73814 23.84954 23.89978 Alpha virt. eigenvalues -- 23.96663 23.99124 24.01633 24.05147 66.89861 Alpha virt. eigenvalues -- 141.47695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566149 0.297808 0.093491 -0.120144 0.139169 -0.027200 2 Si 0.297808 11.496943 0.258643 -0.067933 -0.129359 -0.003076 3 C 0.093491 0.258643 5.711036 0.046332 -0.023950 0.011666 4 C -0.120144 -0.067933 0.046332 5.393651 0.110133 -0.037324 5 C 0.139169 -0.129359 -0.023950 0.110133 5.463723 0.412078 6 H -0.027200 -0.003076 0.011666 -0.037324 0.412078 0.606299 7 H -0.058475 0.025278 -0.015594 -0.032932 0.417809 -0.039847 8 H -0.000843 0.023618 -0.075925 0.468478 -0.076128 -0.008173 9 H 0.013341 0.002217 -0.017922 0.386468 -0.027396 -0.000996 10 H -0.010200 -0.016139 0.392521 -0.039980 0.015356 -0.000182 11 H -0.005414 -0.024133 0.394830 -0.029385 0.016680 -0.000180 12 F 0.034540 0.308879 0.027350 -0.021031 -0.021086 -0.000085 13 C -0.043147 0.287433 -0.027631 0.029655 -0.033910 -0.001342 14 C -0.019973 -0.043579 -0.017701 0.021884 0.033588 0.000581 15 H -0.002671 0.006681 -0.002699 -0.001688 -0.000405 0.000027 16 H 0.001408 -0.002554 0.000443 0.001056 -0.000644 -0.000002 17 H -0.002196 0.006459 0.000527 -0.004290 0.000623 0.000003 18 H -0.008977 -0.022674 -0.000567 -0.000509 0.000948 -0.000000 19 H 0.001388 -0.008335 -0.013367 -0.000737 -0.000767 0.000011 20 H 0.390886 -0.046083 -0.003181 0.014686 0.005568 -0.001832 21 H 0.397812 0.019294 -0.016091 0.021223 -0.085667 -0.011207 7 8 9 10 11 12 1 C -0.058475 -0.000843 0.013341 -0.010200 -0.005414 0.034540 2 Si 0.025278 0.023618 0.002217 -0.016139 -0.024133 0.308879 3 C -0.015594 -0.075925 -0.017922 0.392521 0.394830 0.027350 4 C -0.032932 0.468478 0.386468 -0.039980 -0.029385 -0.021031 5 C 0.417809 -0.076128 -0.027396 0.015356 0.016680 -0.021086 6 H -0.039847 -0.008173 -0.000996 -0.000182 -0.000180 -0.000085 7 H 0.592694 0.007959 -0.008199 0.000928 -0.000211 -0.000996 8 H 0.007959 0.600140 -0.039816 0.007417 -0.010787 -0.000140 9 H -0.008199 -0.039816 0.604921 -0.011738 -0.000582 -0.000025 10 H 0.000928 0.007417 -0.011738 0.561379 -0.030164 -0.002419 11 H -0.000211 -0.010787 -0.000582 -0.030164 0.572501 0.000771 12 F -0.000996 -0.000140 -0.000025 -0.002419 0.000771 9.230057 13 C -0.000001 -0.000993 -0.000659 -0.003030 0.007299 -0.063499 14 C -0.000444 -0.000194 -0.000062 0.003409 -0.006312 0.014830 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000374 19 H 0.000006 0.000039 -0.000004 0.000089 0.000723 0.000972 20 H -0.009092 -0.000136 -0.000197 -0.000028 0.000028 -0.001210 21 H 0.007822 0.000597 -0.000095 -0.000171 -0.000105 0.000798 13 14 15 16 17 18 1 C -0.043147 -0.019973 -0.002671 0.001408 -0.002196 -0.008977 2 Si 0.287433 -0.043579 0.006681 -0.002554 0.006459 -0.022674 3 C -0.027631 -0.017701 -0.002699 0.000443 0.000527 -0.000567 4 C 0.029655 0.021884 -0.001688 0.001056 -0.004290 -0.000509 5 C -0.033910 0.033588 -0.000405 -0.000644 0.000623 0.000948 6 H -0.001342 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000444 0.000005 0.000000 0.000006 0.000010 8 H -0.000993 -0.000194 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000659 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003030 0.003409 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007299 -0.006312 0.000120 -0.000100 0.000881 -0.000055 12 F -0.063499 0.014830 -0.000052 -0.000153 -0.000047 -0.000374 13 C 5.912472 -0.214012 -0.057050 -0.007565 -0.063166 0.407930 14 C -0.214012 5.462697 0.426867 0.384169 0.430405 -0.037518 15 H -0.057050 0.426867 0.575314 -0.031041 -0.034824 -0.005397 16 H -0.007565 0.384169 -0.031041 0.579896 -0.031254 -0.007534 17 H -0.063166 0.430405 -0.034824 -0.031254 0.573348 0.007663 18 H 0.407930 -0.037518 -0.005397 -0.007534 0.007663 0.572207 19 H 0.393616 -0.035703 0.007529 -0.008127 -0.004862 -0.031803 20 H -0.000920 0.004182 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006397 -0.009299 0.002302 -0.000077 0.000160 0.000768 19 20 21 1 C 0.001388 0.390886 0.397812 2 Si -0.008335 -0.046083 0.019294 3 C -0.013367 -0.003181 -0.016091 4 C -0.000737 0.014686 0.021223 5 C -0.000767 0.005568 -0.085667 6 H 0.000011 -0.001832 -0.011207 7 H 0.000006 -0.009092 0.007822 8 H 0.000039 -0.000136 0.000597 9 H -0.000004 -0.000197 -0.000095 10 H 0.000089 -0.000028 -0.000171 11 H 0.000723 0.000028 -0.000105 12 F 0.000972 -0.001210 0.000798 13 C 0.393616 -0.000920 0.006397 14 C -0.035703 0.004182 -0.009299 15 H 0.007529 -0.000064 0.002302 16 H -0.008127 -0.000002 -0.000077 17 H -0.004862 -0.000017 0.000160 18 H -0.031803 0.000080 0.000768 19 H 0.571072 -0.000091 -0.000058 20 H -0.000091 0.559723 -0.031340 21 H -0.000058 -0.031340 0.580904 Mulliken charges: 1 1 C -0.636752 2 Si 1.630611 3 C -0.722208 4 C -0.137614 5 C -0.216362 6 H 0.100782 7 H 0.113272 8 H 0.104785 9 H 0.100708 10 H 0.133030 11 H 0.113592 12 F -0.507082 13 C -0.527876 14 C -0.397815 15 H 0.117119 16 H 0.122088 17 H 0.120405 18 H 0.125836 19 H 0.128409 20 H 0.119039 21 H 0.116034 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401679 2 Si 1.630611 3 C -0.475586 4 C 0.067878 5 C -0.002308 12 F -0.507082 13 C -0.273632 14 C -0.038203 APT charges: 1 1 C -0.291025 2 Si 1.589968 3 C -0.290469 4 C 0.116030 5 C 0.116770 6 H -0.057583 7 H -0.039664 8 H -0.043306 9 H -0.054029 10 H -0.016368 11 H -0.003333 12 F -0.713579 13 C -0.274172 14 C 0.085396 15 H -0.014340 16 H -0.033099 17 H -0.014640 18 H -0.021112 19 H -0.022459 20 H -0.010837 21 H -0.008149 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310011 2 Si 1.589968 3 C -0.310170 4 C 0.018695 5 C 0.019522 12 F -0.713579 13 C -0.317743 14 C 0.023317 Electronic spatial extent (au): = 1261.1959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1689 Y= -1.8915 Z= 0.2160 Tot= 1.9113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2327 YY= -63.3114 ZZ= -57.1730 XY= 0.9038 XZ= -0.1728 YZ= 0.5830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6730 YY= -4.4057 ZZ= 1.7327 XY= 0.9038 XZ= -0.1728 YZ= 0.5830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6602 YYY= 2.5682 ZZZ= -1.9743 XYY= 1.7490 XXY= 7.1053 XXZ= -1.6274 XZZ= -2.3630 YZZ= 6.5489 YYZ= 1.9398 XYZ= -1.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0678 YYYY= -477.1218 ZZZZ= -333.2576 XXXY= -3.1651 XXXZ= -3.1267 YYYX= -1.3451 YYYZ= 0.2551 ZZZX= 0.9501 ZZZY= -3.3542 XXYY= -232.4513 XXZZ= -211.0668 YYZZ= -123.8233 XXYZ= -2.3856 YYXZ= 1.2469 ZZXY= -1.2996 N-N= 4.865636140852D+02 E-N=-2.449430322446D+03 KE= 6.240370412429D+02 Exact polarizability: 102.734 -1.187 85.449 0.214 0.951 86.929 Approx polarizability: 131.142 -1.758 123.924 0.046 -0.100 124.114 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 -0.000027241 0.000386063 -0.000024637 2 14 0.000677143 0.000125291 0.000274765 3 6 0.000051935 0.000033782 0.000072375 4 6 -0.000026303 -0.000079795 -0.000111134 5 6 -0.000102811 0.000059514 -0.000078845 6 1 -0.000040207 -0.000010728 0.000009098 7 1 0.000025989 -0.000018403 -0.000008034 8 1 0.000005777 -0.000011428 -0.000019409 9 1 0.000005662 0.000008098 -0.000001614 10 1 0.000005370 -0.000004458 -0.000004248 11 1 -0.000031596 0.000019049 0.000021702 12 9 -0.000020333 -0.000397011 0.000056328 13 6 -0.000382427 0.000047801 -0.000309751 14 6 -0.000075297 -0.000071603 -0.000032268 15 1 0.000019289 0.000069602 0.000017352 16 1 0.000005019 -0.000053287 0.000029567 17 1 0.000013289 -0.000043483 0.000031145 18 1 0.000044751 -0.000057430 0.000052494 19 1 -0.000106778 0.000065739 0.000049432 20 1 -0.000010080 -0.000050708 0.000080012 21 1 -0.000031151 -0.000016607 -0.000104328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677143 RMS 0.000139819 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 486.5946044148 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000034 -0.000029 0.000056 Rot= 1.000000 -0.000012 -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) = -626.034459978 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62941857D+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= 6.63D+01 1.74D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.86D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10959 -24.64784 -10.17178 -10.17093 -10.17069 Alpha occ. eigenvalues -- -10.16099 -10.15285 -10.15250 -5.27956 -3.64037 Alpha occ. eigenvalues -- -3.63684 -3.63617 -1.16490 -0.80776 -0.76275 Alpha occ. eigenvalues -- -0.71206 -0.65127 -0.62383 -0.57010 -0.51312 Alpha occ. eigenvalues -- -0.47223 -0.46864 -0.45077 -0.43861 -0.43137 Alpha occ. eigenvalues -- -0.42223 -0.41160 -0.37843 -0.37618 -0.36813 Alpha occ. eigenvalues -- -0.35912 -0.35481 -0.34041 -0.33051 -0.28886 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01416 0.01736 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04938 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06879 0.07183 0.07508 0.08870 0.09009 Alpha virt. eigenvalues -- 0.09890 0.10223 0.10438 0.10904 0.12184 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13108 0.13627 0.14212 Alpha virt. eigenvalues -- 0.14390 0.14940 0.15257 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17603 0.18218 0.19562 0.20330 0.20776 Alpha virt. eigenvalues -- 0.21187 0.21925 0.22976 0.23763 0.24722 Alpha virt. eigenvalues -- 0.25465 0.26355 0.27777 0.28766 0.29158 Alpha virt. eigenvalues -- 0.29819 0.30382 0.31733 0.33209 0.34115 Alpha virt. eigenvalues -- 0.34247 0.34813 0.35666 0.36658 0.38193 Alpha virt. eigenvalues -- 0.38781 0.39368 0.41726 0.42028 0.43341 Alpha virt. eigenvalues -- 0.44566 0.46491 0.46944 0.47250 0.48659 Alpha virt. eigenvalues -- 0.52117 0.53048 0.53791 0.54464 0.55800 Alpha virt. eigenvalues -- 0.56763 0.57607 0.59154 0.60158 0.61176 Alpha virt. eigenvalues -- 0.62023 0.62493 0.63771 0.64063 0.65550 Alpha virt. eigenvalues -- 0.66375 0.67392 0.67775 0.70174 0.71178 Alpha virt. eigenvalues -- 0.71527 0.72939 0.73703 0.74228 0.74961 Alpha virt. eigenvalues -- 0.75100 0.75307 0.77336 0.78795 0.81023 Alpha virt. eigenvalues -- 0.82263 0.84542 0.87358 0.89123 0.90742 Alpha virt. eigenvalues -- 0.91391 0.93595 0.95342 0.96953 1.01129 Alpha virt. eigenvalues -- 1.02405 1.04564 1.05724 1.07070 1.09986 Alpha virt. eigenvalues -- 1.12096 1.14538 1.17283 1.18963 1.20857 Alpha virt. eigenvalues -- 1.23261 1.23717 1.25510 1.27674 1.29220 Alpha virt. eigenvalues -- 1.30104 1.31250 1.31612 1.34057 1.38580 Alpha virt. eigenvalues -- 1.38835 1.39742 1.39996 1.41715 1.45629 Alpha virt. eigenvalues -- 1.47306 1.48569 1.49178 1.50203 1.52322 Alpha virt. eigenvalues -- 1.58010 1.66681 1.67310 1.69525 1.70864 Alpha virt. eigenvalues -- 1.72877 1.76204 1.79902 1.81847 1.83383 Alpha virt. eigenvalues -- 1.84396 1.85671 1.86248 1.88295 1.89839 Alpha virt. eigenvalues -- 1.92659 1.94708 1.96185 1.98973 2.01809 Alpha virt. eigenvalues -- 2.04172 2.07623 2.09487 2.13596 2.14804 Alpha virt. eigenvalues -- 2.16234 2.17686 2.21152 2.22215 2.23660 Alpha virt. eigenvalues -- 2.25184 2.26067 2.26525 2.28156 2.30197 Alpha virt. eigenvalues -- 2.32142 2.33033 2.35817 2.36197 2.37939 Alpha virt. eigenvalues -- 2.40371 2.41717 2.44528 2.44917 2.46988 Alpha virt. eigenvalues -- 2.52245 2.55830 2.56871 2.61370 2.64120 Alpha virt. eigenvalues -- 2.72569 2.74239 2.74767 2.77042 2.78328 Alpha virt. eigenvalues -- 2.80600 2.81587 2.82783 2.83654 2.85137 Alpha virt. eigenvalues -- 2.86609 2.89657 2.91920 2.99928 3.02771 Alpha virt. eigenvalues -- 3.11913 3.20000 3.21998 3.23091 3.25865 Alpha virt. eigenvalues -- 3.27539 3.28615 3.32011 3.34357 3.38610 Alpha virt. eigenvalues -- 3.38835 3.40976 3.44323 3.44988 3.45816 Alpha virt. eigenvalues -- 3.49119 3.51541 3.53018 3.55044 3.55894 Alpha virt. eigenvalues -- 3.56924 3.59732 3.61064 3.62676 3.63823 Alpha virt. eigenvalues -- 3.64853 3.66585 3.68744 3.74360 3.75874 Alpha virt. eigenvalues -- 3.79422 3.81463 3.86304 3.89803 3.92618 Alpha virt. eigenvalues -- 4.18854 4.19509 4.21266 4.22511 4.23430 Alpha virt. eigenvalues -- 4.27862 4.31306 4.39637 4.41765 4.42456 Alpha virt. eigenvalues -- 4.46286 5.98016 6.39849 6.43014 6.48870 Alpha virt. eigenvalues -- 9.10152 9.10418 9.22914 9.28033 9.46786 Alpha virt. eigenvalues -- 11.54160 11.68288 11.73925 23.84944 23.89949 Alpha virt. eigenvalues -- 23.96680 23.99089 24.01638 24.05164 66.89903 Alpha virt. eigenvalues -- 141.47720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565379 0.298252 0.092657 -0.119116 0.139260 -0.027231 2 Si 0.298252 11.495709 0.258676 -0.066542 -0.131371 -0.003224 3 C 0.092657 0.258676 5.709360 0.046326 -0.022869 0.011803 4 C -0.119116 -0.066542 0.046326 5.392383 0.109912 -0.037453 5 C 0.139260 -0.131371 -0.022869 0.109912 5.465217 0.412203 6 H -0.027231 -0.003224 0.011803 -0.037453 0.412203 0.606416 7 H -0.058414 0.025343 -0.015511 -0.032933 0.417628 -0.039866 8 H -0.000713 0.023613 -0.075737 0.468346 -0.076166 -0.008195 9 H 0.013405 0.002180 -0.018076 0.386746 -0.027523 -0.000985 10 H -0.010050 -0.016249 0.392804 -0.040116 0.015288 -0.000184 11 H -0.005409 -0.024414 0.394920 -0.029349 0.016709 -0.000181 12 F 0.034354 0.308549 0.027591 -0.020966 -0.021096 -0.000086 13 C -0.042414 0.287371 -0.027767 0.030278 -0.034296 -0.001345 14 C -0.020118 -0.043288 -0.017309 0.021188 0.033839 0.000586 15 H -0.002795 0.006721 -0.002701 -0.001664 -0.000455 0.000027 16 H 0.001405 -0.002511 0.000422 0.001059 -0.000641 -0.000002 17 H -0.002109 0.006465 0.000566 -0.004275 0.000576 0.000003 18 H -0.008873 -0.022954 -0.000558 -0.000537 0.000992 -0.000000 19 H 0.001380 -0.008198 -0.013172 -0.000732 -0.000781 0.000010 20 H 0.391052 -0.045986 -0.003179 0.014614 0.005582 -0.001858 21 H 0.397361 0.019801 -0.016426 0.021449 -0.085979 -0.011268 7 8 9 10 11 12 1 C -0.058414 -0.000713 0.013405 -0.010050 -0.005409 0.034354 2 Si 0.025343 0.023613 0.002180 -0.016249 -0.024414 0.308549 3 C -0.015511 -0.075737 -0.018076 0.392804 0.394920 0.027591 4 C -0.032933 0.468346 0.386746 -0.040116 -0.029349 -0.020966 5 C 0.417628 -0.076166 -0.027523 0.015288 0.016709 -0.021096 6 H -0.039866 -0.008195 -0.000985 -0.000184 -0.000181 -0.000086 7 H 0.592532 0.007941 -0.008220 0.000916 -0.000213 -0.000992 8 H 0.007941 0.599990 -0.039819 0.007410 -0.010798 -0.000141 9 H -0.008220 -0.039819 0.604847 -0.011765 -0.000562 -0.000025 10 H 0.000916 0.007410 -0.011765 0.561423 -0.030142 -0.002451 11 H -0.000213 -0.010798 -0.000562 -0.030142 0.572463 0.000754 12 F -0.000992 -0.000141 -0.000025 -0.002451 0.000754 9.231404 13 C 0.000004 -0.000975 -0.000661 -0.003012 0.007371 -0.063626 14 C -0.000455 -0.000228 -0.000053 0.003381 -0.006276 0.014834 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000872 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000420 19 H 0.000005 0.000038 -0.000004 0.000086 0.000705 0.001002 20 H -0.008942 -0.000131 -0.000194 -0.000027 0.000028 -0.001232 21 H 0.007838 0.000597 -0.000094 -0.000173 -0.000107 0.000805 13 14 15 16 17 18 1 C -0.042414 -0.020118 -0.002795 0.001405 -0.002109 -0.008873 2 Si 0.287371 -0.043288 0.006721 -0.002511 0.006465 -0.022954 3 C -0.027767 -0.017309 -0.002701 0.000422 0.000566 -0.000558 4 C 0.030278 0.021188 -0.001664 0.001059 -0.004275 -0.000537 5 C -0.034296 0.033839 -0.000455 -0.000641 0.000576 0.000992 6 H -0.001345 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000455 0.000005 0.000000 0.000007 0.000010 8 H -0.000975 -0.000228 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000053 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003012 0.003381 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007371 -0.006276 0.000117 -0.000100 0.000872 -0.000055 12 F -0.063626 0.014834 -0.000052 -0.000153 -0.000048 -0.000420 13 C 5.909066 -0.211991 -0.056837 -0.007584 -0.063362 0.408441 14 C -0.211991 5.460552 0.426615 0.384207 0.430489 -0.038003 15 H -0.056837 0.426615 0.575715 -0.031013 -0.034872 -0.005559 16 H -0.007584 0.384207 -0.031013 0.579831 -0.031284 -0.007485 17 H -0.063362 0.430489 -0.034872 -0.031284 0.573485 0.007682 18 H 0.408441 -0.038003 -0.005559 -0.007485 0.007682 0.572465 19 H 0.393401 -0.035338 0.007509 -0.008071 -0.004718 -0.031835 20 H -0.000871 0.004168 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006311 -0.009381 0.002373 -0.000078 0.000162 0.000778 19 20 21 1 C 0.001380 0.391052 0.397361 2 Si -0.008198 -0.045986 0.019801 3 C -0.013172 -0.003179 -0.016426 4 C -0.000732 0.014614 0.021449 5 C -0.000781 0.005582 -0.085979 6 H 0.000010 -0.001858 -0.011268 7 H 0.000005 -0.008942 0.007838 8 H 0.000038 -0.000131 0.000597 9 H -0.000004 -0.000194 -0.000094 10 H 0.000086 -0.000027 -0.000173 11 H 0.000705 0.000028 -0.000107 12 F 0.001002 -0.001232 0.000805 13 C 0.393401 -0.000871 0.006311 14 C -0.035338 0.004168 -0.009381 15 H 0.007509 -0.000063 0.002373 16 H -0.008071 -0.000002 -0.000078 17 H -0.004718 -0.000017 0.000162 18 H -0.031835 0.000079 0.000778 19 H 0.571026 -0.000090 -0.000057 20 H -0.000090 0.559432 -0.031261 21 H -0.000057 -0.031261 0.580946 Mulliken charges: 1 1 C -0.637263 2 Si 1.632058 3 C -0.721820 4 C -0.138616 5 C -0.216030 6 H 0.100829 7 H 0.113317 8 H 0.104864 9 H 0.100767 10 H 0.132940 11 H 0.113668 12 F -0.508005 13 C -0.527504 14 C -0.397417 15 H 0.117001 16 H 0.122008 17 H 0.120204 18 H 0.125864 19 H 0.127833 20 H 0.118900 21 H 0.116403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401961 2 Si 1.632058 3 C -0.475213 4 C 0.067015 5 C -0.001884 12 F -0.508005 13 C -0.273807 14 C -0.038203 APT charges: 1 1 C -0.291840 2 Si 1.590125 3 C -0.290946 4 C 0.115973 5 C 0.116923 6 H -0.057712 7 H -0.039633 8 H -0.043228 9 H -0.053890 10 H -0.016278 11 H -0.003297 12 F -0.713659 13 C -0.272544 14 C 0.085013 15 H -0.014512 16 H -0.033172 17 H -0.014801 18 H -0.021739 19 H -0.022400 20 H -0.010252 21 H -0.008131 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310223 2 Si 1.590125 3 C -0.310521 4 C 0.018855 5 C 0.019578 12 F -0.713659 13 C -0.316683 14 C 0.022528 Electronic spatial extent (au): = 1261.1705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1543 Y= -1.8881 Z= 0.2233 Tot= 1.9075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2516 YY= -63.3033 ZZ= -57.1636 XY= 0.9034 XZ= -0.1732 YZ= 0.5836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6545 YY= -4.3971 ZZ= 1.7426 XY= 0.9034 XZ= -0.1732 YZ= 0.5836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5627 YYY= 2.6124 ZZZ= -1.9321 XYY= 1.7669 XXY= 7.1118 XXZ= -1.6504 XZZ= -2.3289 YZZ= 6.5856 YYZ= 1.9167 XYZ= -1.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4232 YYYY= -476.9317 ZZZZ= -333.0733 XXXY= -3.1824 XXXZ= -3.0522 YYYX= -1.4465 YYYZ= 0.2209 ZZZX= 1.0403 ZZZY= -3.3407 XXYY= -232.4760 XXZZ= -211.0857 YYZZ= -123.8180 XXYZ= -2.4338 YYXZ= 1.2855 ZZXY= -1.3096 N-N= 4.865946044148D+02 E-N=-2.449492414056D+03 KE= 6.240378507004D+02 Exact polarizability: 102.766 -1.172 85.431 0.209 0.959 86.913 Approx polarizability: 131.183 -1.726 123.886 0.043 -0.083 124.094 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 0.000026993 -0.000388662 0.000031293 2 14 -0.000674811 -0.000125020 -0.000273585 3 6 -0.000052317 -0.000031275 -0.000072458 4 6 0.000026334 0.000080982 0.000109729 5 6 0.000103849 -0.000060932 0.000079031 6 1 0.000040015 0.000008447 -0.000010662 7 1 -0.000026107 0.000016864 0.000009965 8 1 -0.000005897 0.000012105 0.000016146 9 1 -0.000005866 -0.000005848 -0.000000120 10 1 -0.000005649 0.000008240 0.000006016 11 1 0.000031774 -0.000014577 -0.000022046 12 9 0.000020209 0.000398708 -0.000051710 13 6 0.000375840 -0.000044192 0.000312001 14 6 0.000074815 0.000069431 0.000031231 15 1 -0.000020468 -0.000070578 -0.000022283 16 1 -0.000003729 0.000053382 -0.000031524 17 1 -0.000013651 0.000045472 -0.000033063 18 1 -0.000042477 0.000053409 -0.000055626 19 1 0.000108762 -0.000065439 -0.000043179 20 1 0.000009267 0.000042532 -0.000080782 21 1 0.000033114 0.000016952 0.000101627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674811 RMS 0.000139488 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 486.5394779592 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000055 -0.000038 0.000060 Rot= 1.000000 -0.000001 -0.000004 0.000014 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) = -626.034459656 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62863422D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.08D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10974 -24.64778 -10.17166 -10.17084 -10.17082 Alpha occ. eigenvalues -- -10.16101 -10.15288 -10.15254 -5.27968 -3.64048 Alpha occ. eigenvalues -- -3.63696 -3.63628 -1.16464 -0.80756 -0.76312 Alpha occ. eigenvalues -- -0.71191 -0.65117 -0.62406 -0.56994 -0.51302 Alpha occ. eigenvalues -- -0.47207 -0.46848 -0.45101 -0.43876 -0.43123 Alpha occ. eigenvalues -- -0.42210 -0.41148 -0.37844 -0.37633 -0.36809 Alpha occ. eigenvalues -- -0.35932 -0.35469 -0.34035 -0.33037 -0.28904 Alpha occ. eigenvalues -- -0.28333 Alpha virt. eigenvalues -- -0.00843 0.00789 0.01414 0.01736 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04938 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06870 0.07182 0.07507 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10442 0.10906 0.12179 Alpha virt. eigenvalues -- 0.12251 0.12924 0.13104 0.13627 0.14205 Alpha virt. eigenvalues -- 0.14396 0.14945 0.15256 0.16143 0.17421 Alpha virt. eigenvalues -- 0.17589 0.18213 0.19570 0.20324 0.20757 Alpha virt. eigenvalues -- 0.21187 0.21911 0.22983 0.23767 0.24729 Alpha virt. eigenvalues -- 0.25461 0.26361 0.27778 0.28765 0.29155 Alpha virt. eigenvalues -- 0.29819 0.30372 0.31735 0.33219 0.34107 Alpha virt. eigenvalues -- 0.34244 0.34811 0.35665 0.36667 0.38194 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41737 0.42028 0.43337 Alpha virt. eigenvalues -- 0.44569 0.46483 0.46949 0.47241 0.48661 Alpha virt. eigenvalues -- 0.52121 0.53048 0.53806 0.54471 0.55797 Alpha virt. eigenvalues -- 0.56749 0.57599 0.59127 0.60171 0.61159 Alpha virt. eigenvalues -- 0.62016 0.62493 0.63765 0.64068 0.65528 Alpha virt. eigenvalues -- 0.66371 0.67384 0.67775 0.70194 0.71183 Alpha virt. eigenvalues -- 0.71526 0.72960 0.73686 0.74200 0.74944 Alpha virt. eigenvalues -- 0.75100 0.75304 0.77341 0.78800 0.81015 Alpha virt. eigenvalues -- 0.82265 0.84536 0.87350 0.89126 0.90707 Alpha virt. eigenvalues -- 0.91388 0.93569 0.95356 0.96952 1.01143 Alpha virt. eigenvalues -- 1.02367 1.04545 1.05732 1.07065 1.09988 Alpha virt. eigenvalues -- 1.12101 1.14539 1.17284 1.18978 1.20861 Alpha virt. eigenvalues -- 1.23246 1.23742 1.25500 1.27675 1.29222 Alpha virt. eigenvalues -- 1.30115 1.31270 1.31617 1.34039 1.38584 Alpha virt. eigenvalues -- 1.38813 1.39747 1.39975 1.41705 1.45635 Alpha virt. eigenvalues -- 1.47290 1.48577 1.49194 1.50180 1.52298 Alpha virt. eigenvalues -- 1.58039 1.66678 1.67300 1.69526 1.70844 Alpha virt. eigenvalues -- 1.72896 1.76200 1.79921 1.81840 1.83303 Alpha virt. eigenvalues -- 1.84396 1.85651 1.86244 1.88322 1.89800 Alpha virt. eigenvalues -- 1.92651 1.94720 1.96237 1.99033 2.01770 Alpha virt. eigenvalues -- 2.04226 2.07597 2.09465 2.13581 2.14744 Alpha virt. eigenvalues -- 2.16218 2.17672 2.21142 2.22195 2.23685 Alpha virt. eigenvalues -- 2.25179 2.26048 2.26535 2.28136 2.30205 Alpha virt. eigenvalues -- 2.32142 2.33056 2.35841 2.36213 2.37928 Alpha virt. eigenvalues -- 2.40347 2.41734 2.44499 2.44891 2.46970 Alpha virt. eigenvalues -- 2.52225 2.55805 2.56836 2.61365 2.64087 Alpha virt. eigenvalues -- 2.72522 2.74216 2.74770 2.77017 2.78311 Alpha virt. eigenvalues -- 2.80592 2.81572 2.82754 2.83679 2.85129 Alpha virt. eigenvalues -- 2.86552 2.89639 2.91879 2.99937 3.02709 Alpha virt. eigenvalues -- 3.11937 3.19965 3.21990 3.23069 3.25856 Alpha virt. eigenvalues -- 3.27568 3.28633 3.32031 3.34344 3.38610 Alpha virt. eigenvalues -- 3.38864 3.41012 3.44305 3.44997 3.45791 Alpha virt. eigenvalues -- 3.49141 3.51546 3.53014 3.55033 3.55877 Alpha virt. eigenvalues -- 3.56939 3.59743 3.61082 3.62688 3.63847 Alpha virt. eigenvalues -- 3.64845 3.66585 3.68757 3.74347 3.75869 Alpha virt. eigenvalues -- 3.79405 3.81477 3.86285 3.89832 3.92649 Alpha virt. eigenvalues -- 4.18876 4.19495 4.21269 4.22515 4.23401 Alpha virt. eigenvalues -- 4.27876 4.31295 4.39663 4.41813 4.42432 Alpha virt. eigenvalues -- 4.46296 5.97991 6.39849 6.43020 6.48879 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22886 9.28033 9.46696 Alpha virt. eigenvalues -- 11.54116 11.68321 11.73808 23.84944 23.89984 Alpha virt. eigenvalues -- 23.96668 23.99071 24.01625 24.05161 66.89867 Alpha virt. eigenvalues -- 141.47674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565425 0.298112 0.093179 -0.119373 0.139440 -0.027300 2 Si 0.298112 11.496658 0.258892 -0.067116 -0.130560 -0.003168 3 C 0.093179 0.258892 5.708802 0.046141 -0.022850 0.011748 4 C -0.119373 -0.067116 0.046141 5.393225 0.109590 -0.037376 5 C 0.139440 -0.130560 -0.022850 0.109590 5.464586 0.412167 6 H -0.027300 -0.003168 0.011748 -0.037376 0.412167 0.606495 7 H -0.058347 0.025274 -0.015521 -0.032917 0.417654 -0.039868 8 H -0.000846 0.023611 -0.075954 0.468511 -0.076107 -0.008225 9 H 0.013353 0.002192 -0.017979 0.386662 -0.027500 -0.000999 10 H -0.010130 -0.016142 0.392610 -0.039987 0.015283 -0.000184 11 H -0.005352 -0.024356 0.395354 -0.029636 0.016661 -0.000181 12 F 0.034379 0.308902 0.027404 -0.021030 -0.021088 -0.000086 13 C -0.042836 0.287250 -0.028117 0.030195 -0.034427 -0.001335 14 C -0.020083 -0.043352 -0.017518 0.021525 0.033833 0.000579 15 H -0.002764 0.006706 -0.002755 -0.001671 -0.000419 0.000027 16 H 0.001420 -0.002534 0.000433 0.001063 -0.000651 -0.000002 17 H -0.002170 0.006428 0.000626 -0.004308 0.000622 0.000003 18 H -0.008985 -0.022983 -0.000512 -0.000553 0.001016 -0.000001 19 H 0.001374 -0.008218 -0.013309 -0.000714 -0.000781 0.000011 20 H 0.390974 -0.045932 -0.003186 0.014665 0.005540 -0.001843 21 H 0.397561 0.019604 -0.016263 0.021306 -0.085888 -0.011279 7 8 9 10 11 12 1 C -0.058347 -0.000846 0.013353 -0.010130 -0.005352 0.034379 2 Si 0.025274 0.023611 0.002192 -0.016142 -0.024356 0.308902 3 C -0.015521 -0.075954 -0.017979 0.392610 0.395354 0.027404 4 C -0.032917 0.468511 0.386662 -0.039987 -0.029636 -0.021030 5 C 0.417654 -0.076107 -0.027500 0.015283 0.016661 -0.021088 6 H -0.039868 -0.008225 -0.000999 -0.000184 -0.000181 -0.000086 7 H 0.592547 0.007949 -0.008192 0.000927 -0.000212 -0.000984 8 H 0.007949 0.600196 -0.039830 0.007425 -0.010784 -0.000140 9 H -0.008192 -0.039830 0.604885 -0.011732 -0.000577 -0.000025 10 H 0.000927 0.007425 -0.011732 0.561547 -0.030214 -0.002424 11 H -0.000212 -0.010784 -0.000577 -0.030214 0.572515 0.000763 12 F -0.000984 -0.000140 -0.000025 -0.002424 0.000763 9.230390 13 C -0.000002 -0.001004 -0.000663 -0.003033 0.007347 -0.063474 14 C -0.000448 -0.000200 -0.000053 0.003392 -0.006253 0.014833 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000146 0.000031 -0.000001 0.000857 -0.000048 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000056 -0.000413 19 H 0.000005 0.000038 -0.000004 0.000089 0.000709 0.001002 20 H -0.008988 -0.000132 -0.000195 -0.000028 0.000028 -0.001215 21 H 0.007830 0.000596 -0.000094 -0.000172 -0.000106 0.000808 13 14 15 16 17 18 1 C -0.042836 -0.020083 -0.002764 0.001420 -0.002170 -0.008985 2 Si 0.287250 -0.043352 0.006706 -0.002534 0.006428 -0.022983 3 C -0.028117 -0.017518 -0.002755 0.000433 0.000626 -0.000512 4 C 0.030195 0.021525 -0.001671 0.001063 -0.004308 -0.000553 5 C -0.034427 0.033833 -0.000419 -0.000651 0.000622 0.001016 6 H -0.001335 0.000579 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000002 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001004 -0.000200 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000663 -0.000053 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003033 0.003392 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007347 -0.006253 0.000118 -0.000100 0.000857 -0.000056 12 F -0.063474 0.014833 -0.000052 -0.000152 -0.000048 -0.000413 13 C 5.912847 -0.214106 -0.056851 -0.007597 -0.063309 0.408227 14 C -0.214106 5.462671 0.426694 0.384172 0.430556 -0.037866 15 H -0.056851 0.426694 0.575463 -0.031016 -0.034823 -0.005544 16 H -0.007597 0.384172 -0.031016 0.579881 -0.031266 -0.007541 17 H -0.063309 0.430556 -0.034823 -0.031266 0.573158 0.007681 18 H 0.408227 -0.037866 -0.005544 -0.007541 0.007681 0.572390 19 H 0.393320 -0.035287 0.007513 -0.008117 -0.004730 -0.031801 20 H -0.000910 0.004177 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006341 -0.009346 0.002347 -0.000077 0.000163 0.000781 19 20 21 1 C 0.001374 0.390974 0.397561 2 Si -0.008218 -0.045932 0.019604 3 C -0.013309 -0.003186 -0.016263 4 C -0.000714 0.014665 0.021306 5 C -0.000781 0.005540 -0.085888 6 H 0.000011 -0.001843 -0.011279 7 H 0.000005 -0.008988 0.007830 8 H 0.000038 -0.000132 0.000596 9 H -0.000004 -0.000195 -0.000094 10 H 0.000089 -0.000028 -0.000172 11 H 0.000709 0.000028 -0.000106 12 F 0.001002 -0.001215 0.000808 13 C 0.393320 -0.000910 0.006341 14 C -0.035287 0.004177 -0.009346 15 H 0.007513 -0.000064 0.002347 16 H -0.008117 -0.000002 -0.000077 17 H -0.004730 -0.000017 0.000163 18 H -0.031801 0.000081 0.000781 19 H 0.570894 -0.000090 -0.000058 20 H -0.000090 0.559533 -0.031314 21 H -0.000058 -0.031314 0.581020 Mulliken charges: 1 1 C -0.637032 2 Si 1.630732 3 C -0.721224 4 C -0.138200 5 C -0.216121 6 H 0.100818 7 H 0.113272 8 H 0.104792 9 H 0.100714 10 H 0.132851 11 H 0.113473 12 F -0.507351 13 C -0.527861 14 C -0.397919 15 H 0.117155 16 H 0.122095 17 H 0.120395 18 H 0.126100 19 H 0.128155 20 H 0.118916 21 H 0.116241 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401875 2 Si 1.630732 3 C -0.474900 4 C 0.067306 5 C -0.002031 12 F -0.507351 13 C -0.273606 14 C -0.038274 APT charges: 1 1 C -0.291176 2 Si 1.589971 3 C -0.289906 4 C 0.115897 5 C 0.116914 6 H -0.057722 7 H -0.039652 8 H -0.043364 9 H -0.054014 10 H -0.016601 11 H -0.003503 12 F -0.713645 13 C -0.274313 14 C 0.085399 15 H -0.014352 16 H -0.033088 17 H -0.014593 18 H -0.021412 19 H -0.022090 20 H -0.010490 21 H -0.008259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309925 2 Si 1.589971 3 C -0.310010 4 C 0.018518 5 C 0.019540 12 F -0.713645 13 C -0.317815 14 C 0.023366 Electronic spatial extent (au): = 1261.2800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1705 Y= -1.8916 Z= 0.2271 Tot= 1.9128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2317 YY= -63.3122 ZZ= -57.1708 XY= 0.9029 XZ= -0.1716 YZ= 0.5853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6732 YY= -4.4073 ZZ= 1.7341 XY= 0.9029 XZ= -0.1716 YZ= 0.5853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6763 YYY= 2.5742 ZZZ= -1.9301 XYY= 1.7441 XXY= 7.1143 XXZ= -1.6375 XZZ= -2.3599 YZZ= 6.5651 YYZ= 1.9254 XYZ= -1.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0702 YYYY= -477.0803 ZZZZ= -333.3349 XXXY= -3.1222 XXXZ= -3.0547 YYYX= -1.3311 YYYZ= 0.2173 ZZZX= 1.0285 ZZZY= -3.3489 XXYY= -232.4511 XXZZ= -211.0970 YYZZ= -123.8508 XXYZ= -2.4271 YYXZ= 1.2867 ZZXY= -1.2880 N-N= 4.865394779592D+02 E-N=-2.449380527372D+03 KE= 6.240357106164D+02 Exact polarizability: 102.747 -1.189 85.447 0.206 0.962 86.943 Approx polarizability: 131.163 -1.759 123.922 0.036 -0.079 124.137 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 -0.000043633 -0.000118311 -0.000195015 2 14 0.000927015 0.000041569 -0.000596322 3 6 -0.000124258 0.000289827 0.000444128 4 6 -0.000053950 -0.000019197 0.000096486 5 6 -0.000011454 -0.000070579 0.000054805 6 1 0.000038680 0.000037108 0.000005630 7 1 -0.000043824 0.000012279 -0.000028990 8 1 0.000011458 -0.000014216 -0.000024277 9 1 -0.000016795 0.000039480 -0.000020663 10 1 -0.000016048 0.000000909 0.000001422 11 1 -0.000067232 0.000034478 0.000075103 12 9 -0.000055099 -0.000231016 0.000050370 13 6 -0.000372770 0.000106827 0.000271391 14 6 -0.000095117 -0.000100532 0.000057263 15 1 0.000010523 -0.000051439 -0.000025063 16 1 0.000002542 -0.000063074 -0.000024438 17 1 0.000019242 0.000063645 -0.000029464 18 1 -0.000090882 0.000054635 -0.000041406 19 1 0.000015712 -0.000060317 -0.000033705 20 1 -0.000012593 0.000027461 -0.000055646 21 1 -0.000021518 0.000020463 0.000018392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927015 RMS 0.000175955 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 486.6188340758 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000055 0.000038 -0.000060 Rot= 1.000000 0.000001 0.000004 -0.000014 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) = -626.034459646 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63084345D+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= 6.63D+01 1.74D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10954 -24.64787 -10.17181 -10.17087 -10.17068 Alpha occ. eigenvalues -- -10.16098 -10.15268 -10.15256 -5.27953 -3.64033 Alpha occ. eigenvalues -- -3.63680 -3.63614 -1.16488 -0.80783 -0.76271 Alpha occ. eigenvalues -- -0.71206 -0.65133 -0.62381 -0.57013 -0.51310 Alpha occ. eigenvalues -- -0.47224 -0.46872 -0.45068 -0.43862 -0.43141 Alpha occ. eigenvalues -- -0.42222 -0.41158 -0.37844 -0.37616 -0.36815 Alpha occ. eigenvalues -- -0.35910 -0.35475 -0.34041 -0.33051 -0.28887 Alpha occ. eigenvalues -- -0.28361 Alpha virt. eigenvalues -- -0.00841 0.00792 0.01414 0.01735 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04940 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06879 0.07179 0.07510 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10450 0.10890 0.12184 Alpha virt. eigenvalues -- 0.12248 0.12926 0.13107 0.13631 0.14214 Alpha virt. eigenvalues -- 0.14386 0.14936 0.15254 0.16149 0.17426 Alpha virt. eigenvalues -- 0.17603 0.18217 0.19561 0.20345 0.20799 Alpha virt. eigenvalues -- 0.21177 0.21921 0.22976 0.23764 0.24748 Alpha virt. eigenvalues -- 0.25464 0.26348 0.27777 0.28766 0.29165 Alpha virt. eigenvalues -- 0.29827 0.30382 0.31747 0.33192 0.34119 Alpha virt. eigenvalues -- 0.34234 0.34828 0.35666 0.36652 0.38200 Alpha virt. eigenvalues -- 0.38776 0.39369 0.41728 0.42017 0.43337 Alpha virt. eigenvalues -- 0.44564 0.46489 0.46953 0.47242 0.48662 Alpha virt. eigenvalues -- 0.52116 0.53031 0.53798 0.54476 0.55808 Alpha virt. eigenvalues -- 0.56770 0.57607 0.59145 0.60150 0.61175 Alpha virt. eigenvalues -- 0.62015 0.62497 0.63765 0.64072 0.65558 Alpha virt. eigenvalues -- 0.66372 0.67407 0.67781 0.70181 0.71173 Alpha virt. eigenvalues -- 0.71521 0.72968 0.73704 0.74229 0.74986 Alpha virt. eigenvalues -- 0.75102 0.75302 0.77362 0.78785 0.81025 Alpha virt. eigenvalues -- 0.82269 0.84582 0.87338 0.89124 0.90702 Alpha virt. eigenvalues -- 0.91400 0.93615 0.95336 0.96961 1.01111 Alpha virt. eigenvalues -- 1.02423 1.04605 1.05706 1.07089 1.09977 Alpha virt. eigenvalues -- 1.12138 1.14534 1.17283 1.18939 1.20851 Alpha virt. eigenvalues -- 1.23263 1.23700 1.25517 1.27674 1.29232 Alpha virt. eigenvalues -- 1.30096 1.31246 1.31621 1.34067 1.38585 Alpha virt. eigenvalues -- 1.38855 1.39733 1.39997 1.41736 1.45644 Alpha virt. eigenvalues -- 1.47320 1.48579 1.49185 1.50217 1.52307 Alpha virt. eigenvalues -- 1.58021 1.66644 1.67333 1.69508 1.70868 Alpha virt. eigenvalues -- 1.72900 1.76223 1.79955 1.81844 1.83361 Alpha virt. eigenvalues -- 1.84408 1.85624 1.86233 1.88289 1.89922 Alpha virt. eigenvalues -- 1.92600 1.94780 1.96177 1.98986 2.01779 Alpha virt. eigenvalues -- 2.04201 2.07679 2.09452 2.13562 2.14780 Alpha virt. eigenvalues -- 2.16229 2.17680 2.21128 2.22222 2.23639 Alpha virt. eigenvalues -- 2.25241 2.26049 2.26558 2.28123 2.30194 Alpha virt. eigenvalues -- 2.32142 2.33011 2.35850 2.36212 2.37938 Alpha virt. eigenvalues -- 2.40365 2.41724 2.44535 2.44985 2.46953 Alpha virt. eigenvalues -- 2.52276 2.55838 2.56870 2.61350 2.64159 Alpha virt. eigenvalues -- 2.72569 2.74253 2.74753 2.77035 2.78317 Alpha virt. eigenvalues -- 2.80614 2.81601 2.82785 2.83655 2.85127 Alpha virt. eigenvalues -- 2.86599 2.89636 2.91932 2.99962 3.02783 Alpha virt. eigenvalues -- 3.11898 3.20032 3.21981 3.23086 3.25827 Alpha virt. eigenvalues -- 3.27578 3.28628 3.32002 3.34409 3.38609 Alpha virt. eigenvalues -- 3.38800 3.41073 3.44217 3.45047 3.45827 Alpha virt. eigenvalues -- 3.49111 3.51552 3.53110 3.55027 3.55889 Alpha virt. eigenvalues -- 3.56962 3.59727 3.61066 3.62648 3.63839 Alpha virt. eigenvalues -- 3.64874 3.66619 3.68749 3.74369 3.75829 Alpha virt. eigenvalues -- 3.79450 3.81496 3.86316 3.89822 3.92611 Alpha virt. eigenvalues -- 4.18853 4.19506 4.21256 4.22516 4.23426 Alpha virt. eigenvalues -- 4.27899 4.31327 4.39653 4.41818 4.42448 Alpha virt. eigenvalues -- 4.46291 5.98035 6.39844 6.43012 6.48861 Alpha virt. eigenvalues -- 9.10147 9.10415 9.22917 9.28030 9.46771 Alpha virt. eigenvalues -- 11.54176 11.68287 11.73931 23.84955 23.89943 Alpha virt. eigenvalues -- 23.96674 23.99143 24.01646 24.05150 66.89897 Alpha virt. eigenvalues -- 141.47740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566086 0.297950 0.092970 -0.119885 0.138991 -0.027132 2 Si 0.297950 11.495998 0.258430 -0.067363 -0.130171 -0.003132 3 C 0.092970 0.258430 5.711588 0.046523 -0.023972 0.011722 4 C -0.119885 -0.067363 0.046523 5.392809 0.110452 -0.037401 5 C 0.138991 -0.130171 -0.023972 0.110452 5.464362 0.412113 6 H -0.027132 -0.003132 0.011722 -0.037401 0.412113 0.606221 7 H -0.058543 0.025347 -0.015584 -0.032947 0.417781 -0.039845 8 H -0.000710 0.023619 -0.075708 0.468313 -0.076187 -0.008143 9 H 0.013392 0.002205 -0.018018 0.386551 -0.027418 -0.000981 10 H -0.010120 -0.016247 0.392716 -0.040110 0.015362 -0.000182 11 H -0.005472 -0.024190 0.394393 -0.029098 0.016729 -0.000180 12 F 0.034518 0.308526 0.027535 -0.020966 -0.021095 -0.000084 13 C -0.042721 0.287554 -0.027280 0.029737 -0.033780 -0.001352 14 C -0.020010 -0.043517 -0.017491 0.021547 0.033593 0.000588 15 H -0.002702 0.006696 -0.002645 -0.001681 -0.000441 0.000027 16 H 0.001393 -0.002530 0.000432 0.001053 -0.000634 -0.000002 17 H -0.002135 0.006496 0.000467 -0.004257 0.000576 0.000003 18 H -0.008866 -0.022644 -0.000612 -0.000493 0.000925 -0.000000 19 H 0.001394 -0.008315 -0.013230 -0.000755 -0.000767 0.000010 20 H 0.390965 -0.046137 -0.003174 0.014635 0.005612 -0.001847 21 H 0.397614 0.019491 -0.016255 0.021367 -0.085758 -0.011195 7 8 9 10 11 12 1 C -0.058543 -0.000710 0.013392 -0.010120 -0.005472 0.034518 2 Si 0.025347 0.023619 0.002205 -0.016247 -0.024190 0.308526 3 C -0.015584 -0.075708 -0.018018 0.392716 0.394393 0.027535 4 C -0.032947 0.468313 0.386551 -0.040110 -0.029098 -0.020966 5 C 0.417781 -0.076187 -0.027418 0.015362 0.016729 -0.021095 6 H -0.039845 -0.008143 -0.000981 -0.000182 -0.000180 -0.000084 7 H 0.592680 0.007951 -0.008227 0.000918 -0.000212 -0.001004 8 H 0.007951 0.599934 -0.039805 0.007401 -0.010801 -0.000142 9 H -0.008227 -0.039805 0.604882 -0.011772 -0.000567 -0.000025 10 H 0.000918 0.007401 -0.011772 0.561255 -0.030092 -0.002446 11 H -0.000212 -0.010801 -0.000567 -0.030092 0.572449 0.000762 12 F -0.001004 -0.000142 -0.000025 -0.002446 0.000762 9.231070 13 C 0.000006 -0.000963 -0.000657 -0.003009 0.007324 -0.063650 14 C -0.000451 -0.000222 -0.000062 0.003399 -0.006336 0.014831 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 0.000000 0.000897 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000381 19 H 0.000005 0.000039 -0.000004 0.000086 0.000720 0.000972 20 H -0.009046 -0.000134 -0.000196 -0.000028 0.000028 -0.001228 21 H 0.007830 0.000598 -0.000096 -0.000172 -0.000106 0.000795 13 14 15 16 17 18 1 C -0.042721 -0.020010 -0.002702 0.001393 -0.002135 -0.008866 2 Si 0.287554 -0.043517 0.006696 -0.002530 0.006496 -0.022644 3 C -0.027280 -0.017491 -0.002645 0.000432 0.000467 -0.000612 4 C 0.029737 0.021547 -0.001681 0.001053 -0.004257 -0.000493 5 C -0.033780 0.033593 -0.000441 -0.000634 0.000576 0.000925 6 H -0.001352 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000963 -0.000222 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000657 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003009 0.003399 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007324 -0.006336 0.000118 -0.000101 0.000897 -0.000054 12 F -0.063650 0.014831 -0.000052 -0.000153 -0.000046 -0.000381 13 C 5.908683 -0.211895 -0.057037 -0.007552 -0.063220 0.408144 14 C -0.211895 5.460579 0.426788 0.384204 0.430338 -0.037655 15 H -0.057037 0.426788 0.575565 -0.031039 -0.034874 -0.005412 16 H -0.007552 0.384204 -0.031039 0.579846 -0.031272 -0.007478 17 H -0.063220 0.430338 -0.034874 -0.031272 0.573675 0.007664 18 H 0.408144 -0.037655 -0.005412 -0.007478 0.007664 0.572280 19 H 0.393698 -0.035753 0.007525 -0.008081 -0.004849 -0.031837 20 H -0.000882 0.004172 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006369 -0.009334 0.002327 -0.000077 0.000159 0.000765 19 20 21 1 C 0.001394 0.390965 0.397614 2 Si -0.008315 -0.046137 0.019491 3 C -0.013230 -0.003174 -0.016255 4 C -0.000755 0.014635 0.021367 5 C -0.000767 0.005612 -0.085758 6 H 0.000010 -0.001847 -0.011195 7 H 0.000005 -0.009046 0.007830 8 H 0.000039 -0.000134 0.000598 9 H -0.000004 -0.000196 -0.000096 10 H 0.000086 -0.000028 -0.000172 11 H 0.000720 0.000028 -0.000106 12 F 0.000972 -0.001228 0.000795 13 C 0.393698 -0.000882 0.006369 14 C -0.035753 0.004172 -0.009334 15 H 0.007525 -0.000064 0.002327 16 H -0.008081 -0.000002 -0.000077 17 H -0.004849 -0.000017 0.000159 18 H -0.031837 0.000078 0.000765 19 H 0.571207 -0.000091 -0.000058 20 H -0.000091 0.559621 -0.031288 21 H -0.000058 -0.031288 0.580830 Mulliken charges: 1 1 C -0.636978 2 Si 1.631934 3 C -0.722805 4 C -0.138032 5 C -0.216271 6 H 0.100794 7 H 0.113318 8 H 0.104857 9 H 0.100761 10 H 0.133119 11 H 0.113789 12 F -0.507736 13 C -0.527516 14 C -0.397313 15 H 0.116966 16 H 0.122000 17 H 0.120214 18 H 0.125601 19 H 0.128083 20 H 0.119021 21 H 0.116194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401763 2 Si 1.631934 3 C -0.475897 4 C 0.067586 5 C -0.002160 12 F -0.507736 13 C -0.273832 14 C -0.038132 APT charges: 1 1 C -0.291687 2 Si 1.590122 3 C -0.291513 4 C 0.116108 5 C 0.116779 6 H -0.057573 7 H -0.039644 8 H -0.043171 9 H -0.053905 10 H -0.016044 11 H -0.003128 12 F -0.713594 13 C -0.272405 14 C 0.085010 15 H -0.014499 16 H -0.033183 17 H -0.014848 18 H -0.021440 19 H -0.022766 20 H -0.010599 21 H -0.008020 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310306 2 Si 1.590122 3 C -0.310685 4 C 0.019032 5 C 0.019561 12 F -0.713594 13 C -0.316611 14 C 0.022480 Electronic spatial extent (au): = 1261.0864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1527 Y= -1.8880 Z= 0.2123 Tot= 1.9060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2527 YY= -63.3025 ZZ= -57.1658 XY= 0.9043 XZ= -0.1745 YZ= 0.5813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6543 YY= -4.3955 ZZ= 1.7412 XY= 0.9043 XZ= -0.1745 YZ= 0.5813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5466 YYY= 2.6064 ZZZ= -1.9762 XYY= 1.7718 XXY= 7.1028 XXZ= -1.6401 XZZ= -2.3320 YZZ= 6.5694 YYZ= 1.9311 XYZ= -1.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4210 YYYY= -476.9732 ZZZZ= -332.9962 XXXY= -3.2251 XXXZ= -3.1242 YYYX= -1.4605 YYYZ= 0.2587 ZZZX= 0.9620 ZZZY= -3.3460 XXYY= -232.4763 XXZZ= -211.0554 YYZZ= -123.7903 XXYZ= -2.3922 YYXZ= 1.2458 ZZXY= -1.3212 N-N= 4.866188340758D+02 E-N=-2.449542426699D+03 KE= 6.240392150130D+02 Exact polarizability: 102.753 -1.169 85.433 0.217 0.949 86.898 Approx polarizability: 131.162 -1.725 123.887 0.053 -0.104 124.071 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 0.000043498 0.000115638 0.000197531 2 14 -0.000926141 -0.000038224 0.000601565 3 6 0.000126975 -0.000289314 -0.000448638 4 6 0.000054183 0.000020024 -0.000098268 5 6 0.000012564 0.000069514 -0.000054588 6 1 -0.000039177 -0.000039012 -0.000007512 7 1 0.000043559 -0.000014122 0.000031011 8 1 -0.000011452 0.000015207 0.000020852 9 1 0.000016063 -0.000037170 0.000019358 10 1 0.000015399 0.000002215 0.000000369 11 1 0.000067795 -0.000029748 -0.000075137 12 9 0.000055081 0.000231723 -0.000045271 13 6 0.000367578 -0.000105281 -0.000271051 14 6 0.000094485 0.000098511 -0.000059539 15 1 -0.000010700 0.000049791 0.000021612 16 1 -0.000001376 0.000063090 0.000021970 17 1 -0.000020296 -0.000061079 0.000028335 18 1 0.000091897 -0.000057388 0.000041139 19 1 -0.000014430 0.000061267 0.000038463 20 1 0.000012576 -0.000032225 0.000057355 21 1 0.000021921 -0.000023417 -0.000019556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926141 RMS 0.000176187 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 486.5509268229 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000032 0.000024 0.000044 Rot= 1.000000 0.000010 0.000003 -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) = -626.034459161 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.63005149D+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= 6.63D+01 1.74D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10970 -24.64762 -10.17181 -10.17101 -10.17072 Alpha occ. eigenvalues -- -10.16097 -10.15287 -10.15258 -5.27965 -3.64045 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16426 -0.80783 -0.76279 Alpha occ. eigenvalues -- -0.71211 -0.65136 -0.62387 -0.57017 -0.51287 Alpha occ. eigenvalues -- -0.47221 -0.46864 -0.45077 -0.43861 -0.43124 Alpha occ. eigenvalues -- -0.42185 -0.41136 -0.37839 -0.37620 -0.36825 Alpha occ. eigenvalues -- -0.35915 -0.35485 -0.34046 -0.33055 -0.28893 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01413 0.01733 0.02554 Alpha virt. eigenvalues -- 0.03854 0.04257 0.04939 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06876 0.07177 0.07508 0.08866 0.09005 Alpha virt. eigenvalues -- 0.09889 0.10224 0.10442 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13101 0.13621 0.14210 Alpha virt. eigenvalues -- 0.14388 0.14934 0.15257 0.16143 0.17419 Alpha virt. eigenvalues -- 0.17601 0.18219 0.19560 0.20334 0.20776 Alpha virt. eigenvalues -- 0.21177 0.21920 0.22978 0.23770 0.24733 Alpha virt. eigenvalues -- 0.25448 0.26348 0.27772 0.28764 0.29154 Alpha virt. eigenvalues -- 0.29820 0.30375 0.31742 0.33204 0.34118 Alpha virt. eigenvalues -- 0.34250 0.34812 0.35666 0.36661 0.38196 Alpha virt. eigenvalues -- 0.38771 0.39368 0.41728 0.42013 0.43329 Alpha virt. eigenvalues -- 0.44569 0.46485 0.46938 0.47230 0.48658 Alpha virt. eigenvalues -- 0.52109 0.53044 0.53798 0.54473 0.55792 Alpha virt. eigenvalues -- 0.56753 0.57600 0.59131 0.60153 0.61160 Alpha virt. eigenvalues -- 0.62025 0.62495 0.63753 0.64070 0.65542 Alpha virt. eigenvalues -- 0.66371 0.67391 0.67789 0.70176 0.71168 Alpha virt. eigenvalues -- 0.71521 0.72969 0.73709 0.74207 0.74969 Alpha virt. eigenvalues -- 0.75105 0.75302 0.77321 0.78787 0.81027 Alpha virt. eigenvalues -- 0.82267 0.84564 0.87329 0.89130 0.90709 Alpha virt. eigenvalues -- 0.91388 0.93573 0.95357 0.96936 1.01121 Alpha virt. eigenvalues -- 1.02377 1.04554 1.05723 1.07085 1.09975 Alpha virt. eigenvalues -- 1.12111 1.14545 1.17267 1.18947 1.20866 Alpha virt. eigenvalues -- 1.23260 1.23718 1.25514 1.27674 1.29217 Alpha virt. eigenvalues -- 1.30090 1.31246 1.31618 1.34046 1.38580 Alpha virt. eigenvalues -- 1.38816 1.39744 1.39994 1.41718 1.45647 Alpha virt. eigenvalues -- 1.47312 1.48608 1.49189 1.50188 1.52305 Alpha virt. eigenvalues -- 1.58003 1.66670 1.67322 1.69540 1.70847 Alpha virt. eigenvalues -- 1.72884 1.76218 1.79956 1.81877 1.83326 Alpha virt. eigenvalues -- 1.84399 1.85606 1.86245 1.88287 1.89892 Alpha virt. eigenvalues -- 1.92621 1.94721 1.96198 1.99029 2.01779 Alpha virt. eigenvalues -- 2.04257 2.07629 2.09475 2.13568 2.14740 Alpha virt. eigenvalues -- 2.16219 2.17674 2.21095 2.22202 2.23688 Alpha virt. eigenvalues -- 2.25199 2.26028 2.26544 2.28142 2.30210 Alpha virt. eigenvalues -- 2.32132 2.33036 2.35857 2.36201 2.37931 Alpha virt. eigenvalues -- 2.40357 2.41728 2.44492 2.44903 2.46953 Alpha virt. eigenvalues -- 2.52259 2.55857 2.56860 2.61355 2.64109 Alpha virt. eigenvalues -- 2.72549 2.74244 2.74761 2.77021 2.78276 Alpha virt. eigenvalues -- 2.80590 2.81559 2.82760 2.83650 2.85104 Alpha virt. eigenvalues -- 2.86457 2.89583 2.91865 2.99921 3.02765 Alpha virt. eigenvalues -- 3.11876 3.19979 3.21990 3.23069 3.25831 Alpha virt. eigenvalues -- 3.27561 3.28657 3.32001 3.34369 3.38600 Alpha virt. eigenvalues -- 3.38831 3.41014 3.44265 3.45025 3.45792 Alpha virt. eigenvalues -- 3.49128 3.51555 3.53071 3.55034 3.55848 Alpha virt. eigenvalues -- 3.56980 3.59723 3.61078 3.62670 3.63853 Alpha virt. eigenvalues -- 3.64831 3.66578 3.68768 3.74335 3.75809 Alpha virt. eigenvalues -- 3.79446 3.81486 3.86298 3.89800 3.92605 Alpha virt. eigenvalues -- 4.18865 4.19476 4.21265 4.22512 4.23419 Alpha virt. eigenvalues -- 4.27892 4.31281 4.39634 4.41809 4.42399 Alpha virt. eigenvalues -- 4.46249 5.98035 6.39859 6.43023 6.48883 Alpha virt. eigenvalues -- 9.10153 9.10425 9.22907 9.28019 9.46625 Alpha virt. eigenvalues -- 11.54156 11.68219 11.73819 23.84933 23.89949 Alpha virt. eigenvalues -- 23.96668 23.99112 24.01640 24.05157 66.89863 Alpha virt. eigenvalues -- 141.47698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567130 0.297915 0.092954 -0.119649 0.138578 -0.027253 2 Si 0.297915 11.496267 0.259104 -0.067513 -0.129956 -0.003169 3 C 0.092954 0.259104 5.710561 0.046061 -0.023810 0.011735 4 C -0.119649 -0.067513 0.046061 5.393375 0.109905 -0.037426 5 C 0.138578 -0.129956 -0.023810 0.109905 5.465490 0.412243 6 H -0.027253 -0.003169 0.011735 -0.037426 0.412243 0.606246 7 H -0.058235 0.025303 -0.015461 -0.032864 0.417502 -0.039825 8 H -0.000773 0.023589 -0.075911 0.468428 -0.076098 -0.008209 9 H 0.013334 0.002206 -0.017892 0.386558 -0.027469 -0.000981 10 H -0.010228 -0.016209 0.392654 -0.040251 0.015501 -0.000184 11 H -0.005370 -0.024327 0.395033 -0.029249 0.016595 -0.000180 12 F 0.034403 0.309316 0.027175 -0.020909 -0.021128 -0.000085 13 C -0.042488 0.286378 -0.027178 0.030151 -0.034336 -0.001343 14 C -0.020015 -0.042844 -0.017661 0.021350 0.033828 0.000581 15 H -0.002733 0.006705 -0.002716 -0.001661 -0.000449 0.000027 16 H 0.001406 -0.002569 0.000435 0.001058 -0.000639 -0.000002 17 H -0.002140 0.006500 0.000585 -0.004291 0.000582 0.000003 18 H -0.008890 -0.022785 -0.000558 -0.000532 0.000979 -0.000000 19 H 0.001345 -0.008198 -0.013238 -0.000726 -0.000781 0.000010 20 H 0.390770 -0.046114 -0.003250 0.014691 0.005736 -0.001834 21 H 0.397628 0.019416 -0.016097 0.021338 -0.085756 -0.011243 7 8 9 10 11 12 1 C -0.058235 -0.000773 0.013334 -0.010228 -0.005370 0.034403 2 Si 0.025303 0.023589 0.002206 -0.016209 -0.024327 0.309316 3 C -0.015461 -0.075911 -0.017892 0.392654 0.395033 0.027175 4 C -0.032864 0.468428 0.386558 -0.040251 -0.029249 -0.020909 5 C 0.417502 -0.076098 -0.027469 0.015501 0.016595 -0.021128 6 H -0.039825 -0.008209 -0.000981 -0.000184 -0.000180 -0.000085 7 H 0.592382 0.007939 -0.008165 0.000923 -0.000211 -0.000990 8 H 0.007939 0.600009 -0.039808 0.007420 -0.010733 -0.000138 9 H -0.008165 -0.039808 0.604784 -0.011735 -0.000586 -0.000025 10 H 0.000923 0.007420 -0.011735 0.561207 -0.030113 -0.002393 11 H -0.000211 -0.010733 -0.000586 -0.030113 0.572196 0.000758 12 F -0.000990 -0.000138 -0.000025 -0.002393 0.000758 9.229595 13 C 0.000005 -0.000970 -0.000658 -0.003043 0.007280 -0.063569 14 C -0.000452 -0.000224 -0.000055 0.003386 -0.006221 0.014889 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000864 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.001000 20 H -0.009050 -0.000135 -0.000195 -0.000029 0.000028 -0.001191 21 H 0.007803 0.000583 -0.000094 -0.000173 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042488 -0.020015 -0.002733 0.001406 -0.002140 -0.008890 2 Si 0.286378 -0.042844 0.006705 -0.002569 0.006500 -0.022785 3 C -0.027178 -0.017661 -0.002716 0.000435 0.000585 -0.000558 4 C 0.030151 0.021350 -0.001661 0.001058 -0.004291 -0.000532 5 C -0.034336 0.033828 -0.000449 -0.000639 0.000582 0.000979 6 H -0.001343 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000005 -0.000452 0.000005 0.000000 0.000006 0.000010 8 H -0.000970 -0.000224 -0.000042 -0.000009 0.000145 0.000008 9 H -0.000658 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003043 0.003386 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007280 -0.006221 0.000118 -0.000100 0.000864 -0.000055 12 F -0.063569 0.014889 -0.000051 -0.000153 -0.000047 -0.000399 13 C 5.910901 -0.212975 -0.056962 -0.007552 -0.063242 0.408242 14 C -0.212975 5.461189 0.426716 0.384215 0.430397 -0.037885 15 H -0.056962 0.426716 0.575694 -0.031034 -0.034866 -0.005505 16 H -0.007552 0.384215 -0.031034 0.579823 -0.031264 -0.007502 17 H -0.063242 0.430397 -0.034866 -0.031264 0.573408 0.007671 18 H 0.408242 -0.037885 -0.005505 -0.007502 0.007671 0.572398 19 H 0.393509 -0.035448 0.007513 -0.008071 -0.004759 -0.031820 20 H -0.000965 0.004193 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006378 -0.009348 0.002338 -0.000078 0.000162 0.000774 19 20 21 1 C 0.001345 0.390770 0.397628 2 Si -0.008198 -0.046114 0.019416 3 C -0.013238 -0.003250 -0.016097 4 C -0.000726 0.014691 0.021338 5 C -0.000781 0.005736 -0.085756 6 H 0.000010 -0.001834 -0.011243 7 H 0.000005 -0.009050 0.007803 8 H 0.000038 -0.000135 0.000583 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000029 -0.000173 11 H 0.000711 0.000028 -0.000106 12 F 0.001000 -0.001191 0.000797 13 C 0.393509 -0.000965 0.006378 14 C -0.035448 0.004193 -0.009348 15 H 0.007513 -0.000064 0.002338 16 H -0.008071 -0.000002 -0.000078 17 H -0.004759 -0.000017 0.000162 18 H -0.031820 0.000080 0.000774 19 H 0.570972 -0.000091 -0.000057 20 H -0.000091 0.559375 -0.031238 21 H -0.000057 -0.031238 0.580591 Mulliken charges: 1 1 C -0.637689 2 Si 1.630985 3 C -0.722527 4 C -0.137842 5 C -0.216518 6 H 0.100888 7 H 0.113370 8 H 0.104892 9 H 0.100747 10 H 0.133258 11 H 0.113666 12 F -0.506855 13 C -0.527562 14 C -0.397616 15 H 0.116998 16 H 0.122035 17 H 0.120273 18 H 0.125812 19 H 0.128001 20 H 0.119301 21 H 0.116381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402007 2 Si 1.630985 3 C -0.475602 4 C 0.067797 5 C -0.002259 12 F -0.506855 13 C -0.273749 14 C -0.038310 APT charges: 1 1 C -0.292086 2 Si 1.589887 3 C -0.290888 4 C 0.115924 5 C 0.116883 6 H -0.057511 7 H -0.039514 8 H -0.043234 9 H -0.053949 10 H -0.016332 11 H -0.003082 12 F -0.713749 13 C -0.272916 14 C 0.085068 15 H -0.014515 16 H -0.033157 17 H -0.014749 18 H -0.021560 19 H -0.022409 20 H -0.010408 21 H -0.007704 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310197 2 Si 1.589887 3 C -0.310302 4 C 0.018741 5 C 0.019857 12 F -0.713749 13 C -0.316885 14 C 0.022648 Electronic spatial extent (au): = 1261.2567 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1518 Y= -1.8964 Z= 0.2266 Tot= 1.9159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2464 YY= -63.3249 ZZ= -57.1604 XY= 0.9070 XZ= -0.1707 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6642 YY= -4.4143 ZZ= 1.7502 XY= 0.9070 XZ= -0.1707 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5606 YYY= 2.5373 ZZZ= -1.9510 XYY= 1.7849 XXY= 7.1018 XXZ= -1.6291 XZZ= -2.3426 YZZ= 6.5465 YYZ= 1.9397 XYZ= -1.0153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2293 YYYY= -477.3428 ZZZZ= -333.0365 XXXY= -3.1810 XXXZ= -3.0428 YYYX= -1.3987 YYYZ= 0.2700 ZZZX= 1.0057 ZZZY= -3.3378 XXYY= -232.4753 XXZZ= -211.0773 YYZZ= -123.8156 XXYZ= -2.4127 YYXZ= 1.2850 ZZXY= -1.3369 N-N= 4.865509268229D+02 E-N=-2.449403751193D+03 KE= 6.240354990270D+02 Exact polarizability: 102.747 -1.178 85.463 0.204 0.956 86.908 Approx polarizability: 131.151 -1.742 123.941 0.034 -0.089 124.089 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 0.000250578 0.000286310 0.000374511 2 14 -0.000815128 0.000644230 -0.000581570 3 6 0.000225216 0.000241508 0.000031804 4 6 -0.000004676 -0.000100506 0.000042094 5 6 -0.000102139 -0.000142474 -0.000026311 6 1 0.000032486 0.000019938 -0.000010592 7 1 -0.000024416 -0.000016598 -0.000061774 8 1 0.000010900 -0.000026263 -0.000058597 9 1 0.000016954 0.000039712 0.000015833 10 1 0.000020804 -0.000042805 -0.000079057 11 1 -0.000025091 -0.000018164 0.000069311 12 9 0.000101336 -0.000838394 0.000149473 13 6 0.000173265 -0.000051092 0.000126561 14 6 0.000057321 0.000088200 0.000031116 15 1 -0.000013354 -0.000040714 -0.000012437 16 1 -0.000001466 0.000035287 -0.000024031 17 1 -0.000005322 0.000034012 -0.000020375 18 1 -0.000002276 0.000031193 -0.000021271 19 1 0.000026726 -0.000043509 -0.000014415 20 1 0.000078190 -0.000077512 0.000124297 21 1 0.000000093 -0.000022358 -0.000054572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838394 RMS 0.000207781 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 486.6074099684 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000032 -0.000024 -0.000044 Rot= 1.000000 -0.000010 -0.000003 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) = -626.034459175 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.62942037D+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= 6.63D+01 1.75D+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= 4.45D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10958 -24.64803 -10.17166 -10.17078 -10.17070 Alpha occ. eigenvalues -- -10.16102 -10.15269 -10.15253 -5.27956 -3.64037 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16525 -0.80757 -0.76304 Alpha occ. eigenvalues -- -0.71186 -0.65113 -0.62400 -0.56989 -0.51326 Alpha occ. eigenvalues -- -0.47210 -0.46857 -0.45093 -0.43877 -0.43141 Alpha occ. eigenvalues -- -0.42247 -0.41169 -0.37848 -0.37630 -0.36799 Alpha occ. eigenvalues -- -0.35928 -0.35459 -0.34030 -0.33033 -0.28898 Alpha occ. eigenvalues -- -0.28329 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01738 0.02564 Alpha virt. eigenvalues -- 0.03857 0.04260 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06873 0.07184 0.07509 0.08871 0.09008 Alpha virt. eigenvalues -- 0.09895 0.10221 0.10450 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13110 0.13638 0.14209 Alpha virt. eigenvalues -- 0.14394 0.14947 0.15254 0.16148 0.17428 Alpha virt. eigenvalues -- 0.17592 0.18211 0.19571 0.20336 0.20780 Alpha virt. eigenvalues -- 0.21187 0.21911 0.22981 0.23761 0.24744 Alpha virt. eigenvalues -- 0.25477 0.26362 0.27784 0.28767 0.29166 Alpha virt. eigenvalues -- 0.29826 0.30379 0.31740 0.33207 0.34110 Alpha virt. eigenvalues -- 0.34227 0.34827 0.35665 0.36659 0.38199 Alpha virt. eigenvalues -- 0.38781 0.39362 0.41737 0.42033 0.43345 Alpha virt. eigenvalues -- 0.44564 0.46486 0.46964 0.47254 0.48665 Alpha virt. eigenvalues -- 0.52128 0.53035 0.53805 0.54474 0.55813 Alpha virt. eigenvalues -- 0.56765 0.57606 0.59141 0.60168 0.61174 Alpha virt. eigenvalues -- 0.62005 0.62495 0.63778 0.64071 0.65544 Alpha virt. eigenvalues -- 0.66372 0.67401 0.67766 0.70198 0.71188 Alpha virt. eigenvalues -- 0.71526 0.72960 0.73680 0.74223 0.74961 Alpha virt. eigenvalues -- 0.75098 0.75305 0.77383 0.78799 0.81013 Alpha virt. eigenvalues -- 0.82267 0.84553 0.87359 0.89120 0.90701 Alpha virt. eigenvalues -- 0.91400 0.93611 0.95334 0.96978 1.01133 Alpha virt. eigenvalues -- 1.02414 1.04596 1.05716 1.07069 1.09990 Alpha virt. eigenvalues -- 1.12128 1.14528 1.17300 1.18970 1.20847 Alpha virt. eigenvalues -- 1.23250 1.23723 1.25503 1.27675 1.29238 Alpha virt. eigenvalues -- 1.30121 1.31271 1.31619 1.34060 1.38589 Alpha virt. eigenvalues -- 1.38852 1.39736 1.39977 1.41723 1.45632 Alpha virt. eigenvalues -- 1.47297 1.48546 1.49191 1.50209 1.52300 Alpha virt. eigenvalues -- 1.58057 1.66652 1.67311 1.69493 1.70865 Alpha virt. eigenvalues -- 1.72911 1.76204 1.79919 1.81808 1.83338 Alpha virt. eigenvalues -- 1.84404 1.85666 1.86234 1.88325 1.89831 Alpha virt. eigenvalues -- 1.92631 1.94780 1.96215 1.98990 2.01770 Alpha virt. eigenvalues -- 2.04172 2.07648 2.09441 2.13574 2.14784 Alpha virt. eigenvalues -- 2.16229 2.17679 2.21173 2.22217 2.23636 Alpha virt. eigenvalues -- 2.25221 2.26068 2.26549 2.28117 2.30188 Alpha virt. eigenvalues -- 2.32152 2.33032 2.35834 2.36223 2.37935 Alpha virt. eigenvalues -- 2.40355 2.41730 2.44544 2.44971 2.46972 Alpha virt. eigenvalues -- 2.52242 2.55785 2.56844 2.61360 2.64136 Alpha virt. eigenvalues -- 2.72542 2.74225 2.74763 2.77031 2.78350 Alpha virt. eigenvalues -- 2.80615 2.81613 2.82778 2.83685 2.85149 Alpha virt. eigenvalues -- 2.86695 2.89693 2.91951 2.99979 3.02727 Alpha virt. eigenvalues -- 3.11959 3.20018 3.21981 3.23086 3.25852 Alpha virt. eigenvalues -- 3.27585 3.28604 3.32032 3.34384 3.38623 Alpha virt. eigenvalues -- 3.38828 3.41072 3.44258 3.45020 3.45825 Alpha virt. eigenvalues -- 3.49123 3.51541 3.53053 3.55025 3.55918 Alpha virt. eigenvalues -- 3.56922 3.59747 3.61070 3.62666 3.63835 Alpha virt. eigenvalues -- 3.64887 3.66626 3.68739 3.74382 3.75889 Alpha virt. eigenvalues -- 3.79409 3.81487 3.86304 3.89854 3.92655 Alpha virt. eigenvalues -- 4.18863 4.19526 4.21260 4.22521 4.23408 Alpha virt. eigenvalues -- 4.27882 4.31342 4.39682 4.41825 4.42478 Alpha virt. eigenvalues -- 4.46339 5.97992 6.39833 6.43009 6.48857 Alpha virt. eigenvalues -- 9.10144 9.10404 9.22896 9.28044 9.46844 Alpha virt. eigenvalues -- 11.54136 11.68388 11.73921 23.84965 23.89978 Alpha virt. eigenvalues -- 23.96675 23.99101 24.01632 24.05153 66.89901 Alpha virt. eigenvalues -- 141.47716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564404 0.298141 0.093195 -0.119610 0.139849 -0.027179 2 Si 0.298141 11.496399 0.258206 -0.066967 -0.130768 -0.003130 3 C 0.093195 0.258206 5.709848 0.046608 -0.023021 0.011734 4 C -0.119610 -0.066967 0.046608 5.392655 0.110139 -0.037351 5 C 0.139849 -0.130768 -0.023021 0.110139 5.463458 0.412036 6 H -0.027179 -0.003130 0.011734 -0.037351 0.412036 0.606469 7 H -0.058653 0.025318 -0.015644 -0.033001 0.417935 -0.039888 8 H -0.000782 0.023641 -0.075752 0.468398 -0.076197 -0.008159 9 H 0.013412 0.002191 -0.018106 0.386655 -0.027449 -0.000999 10 H -0.010023 -0.016179 0.392670 -0.039844 0.015145 -0.000182 11 H -0.005453 -0.024219 0.394716 -0.029488 0.016795 -0.000181 12 F 0.034493 0.308107 0.027765 -0.021089 -0.021055 -0.000086 13 C -0.043071 0.288419 -0.028218 0.029785 -0.033870 -0.001344 14 C -0.020076 -0.044022 -0.017349 0.021722 0.033598 0.000585 15 H -0.002733 0.006696 -0.002685 -0.001691 -0.000411 0.000027 16 H 0.001407 -0.002496 0.000430 0.001058 -0.000646 -0.000002 17 H -0.002165 0.006424 0.000508 -0.004274 0.000616 0.000003 18 H -0.008961 -0.022840 -0.000566 -0.000514 0.000961 -0.000000 19 H 0.001423 -0.008334 -0.013301 -0.000743 -0.000767 0.000011 20 H 0.391165 -0.045955 -0.003110 0.014610 0.005415 -0.001856 21 H 0.397546 0.019677 -0.016421 0.021334 -0.085890 -0.011231 7 8 9 10 11 12 1 C -0.058653 -0.000782 0.013412 -0.010023 -0.005453 0.034493 2 Si 0.025318 0.023641 0.002191 -0.016179 -0.024219 0.308107 3 C -0.015644 -0.075752 -0.018106 0.392670 0.394716 0.027765 4 C -0.033001 0.468398 0.386655 -0.039844 -0.029488 -0.021089 5 C 0.417935 -0.076197 -0.027449 0.015145 0.016795 -0.021055 6 H -0.039888 -0.008159 -0.000999 -0.000182 -0.000181 -0.000086 7 H 0.592844 0.007961 -0.008254 0.000921 -0.000213 -0.000998 8 H 0.007961 0.600122 -0.039827 0.007406 -0.010851 -0.000143 9 H -0.008254 -0.039827 0.604983 -0.011769 -0.000558 -0.000025 10 H 0.000921 0.007406 -0.011769 0.561594 -0.030193 -0.002477 11 H -0.000213 -0.010851 -0.000558 -0.030193 0.572769 0.000766 12 F -0.000998 -0.000143 -0.000025 -0.002477 0.000766 9.231873 13 C -0.000001 -0.000997 -0.000662 -0.003000 0.007391 -0.063556 14 C -0.000446 -0.000198 -0.000060 0.003405 -0.006368 0.014774 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000890 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000974 20 H -0.008984 -0.000131 -0.000196 -0.000026 0.000028 -0.001251 21 H 0.007857 0.000611 -0.000096 -0.000171 -0.000106 0.000806 13 14 15 16 17 18 1 C -0.043071 -0.020076 -0.002733 0.001407 -0.002165 -0.008961 2 Si 0.288419 -0.044022 0.006696 -0.002496 0.006424 -0.022840 3 C -0.028218 -0.017349 -0.002685 0.000430 0.000508 -0.000566 4 C 0.029785 0.021722 -0.001691 0.001058 -0.004274 -0.000514 5 C -0.033870 0.033598 -0.000411 -0.000646 0.000616 0.000961 6 H -0.001344 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000997 -0.000198 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000662 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003405 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007391 -0.006368 0.000118 -0.000101 0.000890 -0.000055 12 F -0.063556 0.014774 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.910630 -0.213025 -0.056926 -0.007596 -0.063287 0.408130 14 C -0.213025 5.462057 0.426768 0.384160 0.430497 -0.037636 15 H -0.056926 0.426768 0.575334 -0.031020 -0.034830 -0.005451 16 H -0.007596 0.384160 -0.031020 0.579904 -0.031274 -0.007517 17 H -0.063287 0.430497 -0.034830 -0.031274 0.573424 0.007674 18 H 0.408130 -0.037636 -0.005451 -0.007517 0.007674 0.572273 19 H 0.393507 -0.035592 0.007525 -0.008127 -0.004820 -0.031818 20 H -0.000827 0.004156 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006331 -0.009333 0.002336 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001423 0.391165 0.397546 2 Si -0.008334 -0.045955 0.019677 3 C -0.013301 -0.003110 -0.016421 4 C -0.000743 0.014610 0.021334 5 C -0.000767 0.005415 -0.085890 6 H 0.000011 -0.001856 -0.011231 7 H 0.000005 -0.008984 0.007857 8 H 0.000039 -0.000131 0.000611 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000026 -0.000171 11 H 0.000718 0.000028 -0.000106 12 F 0.000974 -0.001251 0.000806 13 C 0.393507 -0.000827 0.006331 14 C -0.035592 0.004156 -0.009333 15 H 0.007525 -0.000064 0.002336 16 H -0.008127 -0.000002 -0.000077 17 H -0.004820 -0.000017 0.000161 18 H -0.031818 0.000080 0.000772 19 H 0.571128 -0.000090 -0.000058 20 H -0.000090 0.559777 -0.031363 21 H -0.000058 -0.031363 0.581260 Mulliken charges: 1 1 C -0.636330 2 Si 1.631691 3 C -0.721507 4 C -0.138391 5 C -0.215871 6 H 0.100723 7 H 0.113219 8 H 0.104756 9 H 0.100729 10 H 0.132713 11 H 0.113594 12 F -0.508232 13 C -0.527813 14 C -0.397617 15 H 0.117123 16 H 0.122060 17 H 0.120336 18 H 0.125886 19 H 0.128237 20 H 0.118640 21 H 0.116054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401636 2 Si 1.631691 3 C -0.475200 4 C 0.067094 5 C -0.001929 12 F -0.508232 13 C -0.273690 14 C -0.038098 APT charges: 1 1 C -0.290782 2 Si 1.590205 3 C -0.290528 4 C 0.116079 5 C 0.116811 6 H -0.057784 7 H -0.039782 8 H -0.043301 9 H -0.053970 10 H -0.016314 11 H -0.003548 12 F -0.713489 13 C -0.273800 14 C 0.085338 15 H -0.014335 16 H -0.033114 17 H -0.014691 18 H -0.021290 19 H -0.022447 20 H -0.010681 21 H -0.008575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310038 2 Si 1.590205 3 C -0.310391 4 C 0.018808 5 C 0.019244 12 F -0.713489 13 C -0.317537 14 C 0.023197 Electronic spatial extent (au): = 1261.1097 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1714 Y= -1.8832 Z= 0.2127 Tot= 1.9030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2379 YY= -63.2898 ZZ= -57.1761 XY= 0.9002 XZ= -0.1753 YZ= 0.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6634 YY= -4.3885 ZZ= 1.7252 XY= 0.9002 XZ= -0.1753 YZ= 0.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6626 YYY= 2.6433 ZZZ= -1.9554 XYY= 1.7309 XXY= 7.1153 XXZ= -1.6486 XZZ= -2.3494 YZZ= 6.5880 YYZ= 1.9168 XYZ= -1.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2613 YYYY= -476.7110 ZZZZ= -333.2945 XXXY= -3.1661 XXXZ= -3.1362 YYYX= -1.3930 YYYZ= 0.2061 ZZZX= 0.9848 ZZZY= -3.3571 XXYY= -232.4521 XXZZ= -211.0748 YYZZ= -123.8256 XXYZ= -2.4066 YYXZ= 1.2475 ZZXY= -1.2723 N-N= 4.866074099684D+02 E-N=-2.449519244790D+03 KE= 6.240394290065D+02 Exact polarizability: 102.753 -1.181 85.417 0.219 0.955 86.934 Approx polarizability: 131.175 -1.742 123.868 0.055 -0.094 124.119 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 -0.000248758 -0.000288464 -0.000367052 2 14 0.000813029 -0.000651033 0.000580744 3 6 -0.000225314 -0.000237865 -0.000033519 4 6 0.000004927 0.000100797 -0.000043661 5 6 0.000103121 0.000141817 0.000026577 6 1 -0.000032754 -0.000022125 0.000008921 7 1 0.000024178 0.000014949 0.000063799 8 1 -0.000010572 0.000027675 0.000055057 9 1 -0.000017618 -0.000037506 -0.000017151 10 1 -0.000022232 0.000044654 0.000081769 11 1 0.000025993 0.000023574 -0.000068995 12 9 -0.000100741 0.000846499 -0.000145053 13 6 -0.000174048 0.000051765 -0.000125080 14 6 -0.000057526 -0.000088994 -0.000032727 15 1 0.000013092 0.000039044 0.000009230 16 1 0.000001775 -0.000035349 0.000021893 17 1 0.000005146 -0.000032423 0.000017711 18 1 0.000002579 -0.000033037 0.000022767 19 1 -0.000026548 0.000045257 0.000016616 20 1 -0.000078596 0.000069711 -0.000124986 21 1 0.000000866 0.000021053 0.000053141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846499 RMS 0.000208155 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 486.6524352421 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000046 0.000028 0.000015 Rot= 1.000000 0.000010 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034458503 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63033212D+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= 6.63D+01 1.75D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -24.64821 -10.17152 -10.17068 -10.17067 Alpha occ. eigenvalues -- -10.16092 -10.15268 -10.15247 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16544 -0.80791 -0.76279 Alpha occ. eigenvalues -- -0.71204 -0.65122 -0.62386 -0.56988 -0.51339 Alpha occ. eigenvalues -- -0.47222 -0.46877 -0.45075 -0.43870 -0.43155 Alpha occ. eigenvalues -- -0.42258 -0.41182 -0.37843 -0.37617 -0.36813 Alpha occ. eigenvalues -- -0.35913 -0.35469 -0.34038 -0.33031 -0.28886 Alpha occ. eigenvalues -- -0.28338 Alpha virt. eigenvalues -- -0.00837 0.00792 0.01412 0.01738 0.02563 Alpha virt. eigenvalues -- 0.03857 0.04264 0.04940 0.05363 0.05673 Alpha virt. eigenvalues -- 0.06879 0.07180 0.07512 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10224 0.10448 0.10909 0.12181 Alpha virt. eigenvalues -- 0.12254 0.12928 0.13105 0.13629 0.14215 Alpha virt. eigenvalues -- 0.14395 0.14940 0.15262 0.16144 0.17427 Alpha virt. eigenvalues -- 0.17603 0.18223 0.19577 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21192 0.21919 0.22995 0.23771 0.24770 Alpha virt. eigenvalues -- 0.25468 0.26357 0.27797 0.28768 0.29164 Alpha virt. eigenvalues -- 0.29817 0.30390 0.31760 0.33205 0.34108 Alpha virt. eigenvalues -- 0.34248 0.34807 0.35669 0.36666 0.38205 Alpha virt. eigenvalues -- 0.38784 0.39373 0.41739 0.42026 0.43337 Alpha virt. eigenvalues -- 0.44570 0.46492 0.46957 0.47245 0.48672 Alpha virt. eigenvalues -- 0.52117 0.53049 0.53814 0.54481 0.55827 Alpha virt. eigenvalues -- 0.56769 0.57608 0.59136 0.60191 0.61164 Alpha virt. eigenvalues -- 0.62025 0.62500 0.63771 0.64070 0.65546 Alpha virt. eigenvalues -- 0.66374 0.67393 0.67796 0.70198 0.71197 Alpha virt. eigenvalues -- 0.71537 0.72975 0.73701 0.74229 0.74959 Alpha virt. eigenvalues -- 0.75108 0.75311 0.77359 0.78796 0.81029 Alpha virt. eigenvalues -- 0.82266 0.84582 0.87352 0.89121 0.90736 Alpha virt. eigenvalues -- 0.91379 0.93619 0.95350 0.96988 1.01147 Alpha virt. eigenvalues -- 1.02387 1.04557 1.05722 1.07093 1.10002 Alpha virt. eigenvalues -- 1.12144 1.14552 1.17272 1.18960 1.20863 Alpha virt. eigenvalues -- 1.23277 1.23744 1.25515 1.27683 1.29243 Alpha virt. eigenvalues -- 1.30129 1.31263 1.31641 1.34089 1.38612 Alpha virt. eigenvalues -- 1.38827 1.39763 1.40006 1.41726 1.45666 Alpha virt. eigenvalues -- 1.47307 1.48564 1.49179 1.50185 1.52305 Alpha virt. eigenvalues -- 1.58039 1.66666 1.67289 1.69533 1.70853 Alpha virt. eigenvalues -- 1.72910 1.76200 1.79962 1.81834 1.83341 Alpha virt. eigenvalues -- 1.84397 1.85636 1.86240 1.88348 1.89841 Alpha virt. eigenvalues -- 1.92630 1.94762 1.96222 1.99005 2.01755 Alpha virt. eigenvalues -- 2.04220 2.07637 2.09474 2.13579 2.14763 Alpha virt. eigenvalues -- 2.16261 2.17678 2.21132 2.22233 2.23695 Alpha virt. eigenvalues -- 2.25222 2.26064 2.26547 2.28130 2.30208 Alpha virt. eigenvalues -- 2.32159 2.33035 2.35873 2.36213 2.37939 Alpha virt. eigenvalues -- 2.40373 2.41751 2.44495 2.44932 2.46973 Alpha virt. eigenvalues -- 2.52276 2.55838 2.56897 2.61349 2.64108 Alpha virt. eigenvalues -- 2.72555 2.74235 2.74778 2.77052 2.78354 Alpha virt. eigenvalues -- 2.80657 2.81617 2.82780 2.83713 2.85151 Alpha virt. eigenvalues -- 2.86689 2.89720 2.91979 3.00017 3.02761 Alpha virt. eigenvalues -- 3.11936 3.20029 3.22033 3.23079 3.25871 Alpha virt. eigenvalues -- 3.27663 3.28651 3.32027 3.34461 3.38613 Alpha virt. eigenvalues -- 3.38857 3.41045 3.44251 3.45028 3.45795 Alpha virt. eigenvalues -- 3.49123 3.51556 3.53047 3.55044 3.55876 Alpha virt. eigenvalues -- 3.56968 3.59743 3.61106 3.62674 3.63844 Alpha virt. eigenvalues -- 3.64863 3.66606 3.68806 3.74392 3.75890 Alpha virt. eigenvalues -- 3.79456 3.81485 3.86320 3.89844 3.92668 Alpha virt. eigenvalues -- 4.18897 4.19512 4.21278 4.22527 4.23422 Alpha virt. eigenvalues -- 4.27932 4.31337 4.39761 4.41935 4.42501 Alpha virt. eigenvalues -- 4.46605 5.98017 6.39821 6.42991 6.48827 Alpha virt. eigenvalues -- 9.10127 9.10390 9.22893 9.28028 9.46848 Alpha virt. eigenvalues -- 11.54147 11.68357 11.73956 23.85044 23.89962 Alpha virt. eigenvalues -- 23.96717 23.99158 24.01643 24.05142 66.89887 Alpha virt. eigenvalues -- 141.47736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566356 0.298059 0.092821 -0.119725 0.138520 -0.027237 2 Si 0.298059 11.495973 0.258936 -0.067999 -0.130002 -0.003158 3 C 0.092821 0.258936 5.709532 0.046097 -0.023327 0.011723 4 C -0.119725 -0.067999 0.046097 5.395278 0.108721 -0.037480 5 C 0.138520 -0.130002 -0.023327 0.108721 5.466567 0.412256 6 H -0.027237 -0.003158 0.011723 -0.037480 0.412256 0.606478 7 H -0.058560 0.025395 -0.015625 -0.032872 0.417657 -0.039875 8 H -0.000807 0.023621 -0.075992 0.468587 -0.076275 -0.008226 9 H 0.013407 0.002222 -0.018003 0.386528 -0.027534 -0.001007 10 H -0.010232 -0.016049 0.392506 -0.040180 0.015394 -0.000184 11 H -0.005368 -0.024236 0.395256 -0.029460 0.016629 -0.000180 12 F 0.034655 0.308281 0.027762 -0.021139 -0.021075 -0.000085 13 C -0.042353 0.286805 -0.027093 0.029896 -0.034103 -0.001344 14 C -0.020274 -0.043150 -0.017995 0.021781 0.033708 0.000583 15 H -0.002726 0.006721 -0.002739 -0.001675 -0.000437 0.000027 16 H 0.001410 -0.002540 0.000438 0.001053 -0.000642 -0.000002 17 H -0.002159 0.006459 0.000591 -0.004283 0.000605 0.000003 18 H -0.008941 -0.022756 -0.000524 -0.000537 0.000983 -0.000000 19 H 0.001381 -0.008135 -0.013318 -0.000739 -0.000786 0.000011 20 H 0.390927 -0.046060 -0.003196 0.014639 0.005528 -0.001850 21 H 0.397588 0.019522 -0.016173 0.021415 -0.085859 -0.011244 7 8 9 10 11 12 1 C -0.058560 -0.000807 0.013407 -0.010232 -0.005368 0.034655 2 Si 0.025395 0.023621 0.002222 -0.016049 -0.024236 0.308281 3 C -0.015625 -0.075992 -0.018003 0.392506 0.395256 0.027762 4 C -0.032872 0.468587 0.386528 -0.040180 -0.029460 -0.021139 5 C 0.417657 -0.076275 -0.027534 0.015394 0.016629 -0.021075 6 H -0.039875 -0.008226 -0.001007 -0.000184 -0.000180 -0.000085 7 H 0.592880 0.007976 -0.008266 0.000932 -0.000210 -0.001002 8 H 0.007976 0.600209 -0.039838 0.007438 -0.010768 -0.000142 9 H -0.008266 -0.039838 0.605247 -0.011817 -0.000577 -0.000025 10 H 0.000932 0.007438 -0.011817 0.561771 -0.030196 -0.002455 11 H -0.000210 -0.010768 -0.000577 -0.030196 0.572352 0.000762 12 F -0.001002 -0.000142 -0.000025 -0.002455 0.000762 9.231252 13 C 0.000003 -0.000947 -0.000666 -0.003006 0.007274 -0.063587 14 C -0.000449 -0.000226 -0.000054 0.003390 -0.006225 0.014754 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000860 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000990 20 H -0.009117 -0.000135 -0.000197 -0.000029 0.000028 -0.001219 21 H 0.007846 0.000600 -0.000096 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042353 -0.020274 -0.002726 0.001410 -0.002159 -0.008941 2 Si 0.286805 -0.043150 0.006721 -0.002540 0.006459 -0.022756 3 C -0.027093 -0.017995 -0.002739 0.000438 0.000591 -0.000524 4 C 0.029896 0.021781 -0.001675 0.001053 -0.004283 -0.000537 5 C -0.034103 0.033708 -0.000437 -0.000642 0.000605 0.000983 6 H -0.001344 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000947 -0.000226 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000666 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003006 0.003390 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007274 -0.006225 0.000119 -0.000100 0.000860 -0.000055 12 F -0.063587 0.014754 -0.000051 -0.000153 -0.000047 -0.000396 13 C 5.910375 -0.212420 -0.056981 -0.007590 -0.063278 0.408042 14 C -0.212420 5.461054 0.426747 0.384190 0.430501 -0.037769 15 H -0.056981 0.426747 0.575621 -0.031042 -0.034843 -0.005498 16 H -0.007590 0.384190 -0.031042 0.579941 -0.031268 -0.007525 17 H -0.063278 0.430501 -0.034843 -0.031268 0.573334 0.007675 18 H 0.408042 -0.037769 -0.005498 -0.007525 0.007675 0.572573 19 H 0.393359 -0.035438 0.007522 -0.008094 -0.004767 -0.031844 20 H -0.000932 0.004180 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006351 -0.009340 0.002334 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001381 0.390927 0.397588 2 Si -0.008135 -0.046060 0.019522 3 C -0.013318 -0.003196 -0.016173 4 C -0.000739 0.014639 0.021415 5 C -0.000786 0.005528 -0.085859 6 H 0.000011 -0.001850 -0.011244 7 H 0.000005 -0.009117 0.007846 8 H 0.000038 -0.000135 0.000600 9 H -0.000004 -0.000197 -0.000096 10 H 0.000088 -0.000029 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000990 -0.001219 0.000802 13 C 0.393359 -0.000932 0.006351 14 C -0.035438 0.004180 -0.009340 15 H 0.007522 -0.000063 0.002334 16 H -0.008094 -0.000002 -0.000077 17 H -0.004767 -0.000017 0.000161 18 H -0.031844 0.000079 0.000773 19 H 0.571195 -0.000090 -0.000058 20 H -0.000090 0.559858 -0.031301 21 H -0.000058 -0.031301 0.580898 Mulliken charges: 1 1 C -0.636743 2 Si 1.632091 3 C -0.721678 4 C -0.137908 5 C -0.216526 6 H 0.100792 7 H 0.113261 8 H 0.104782 9 H 0.100644 10 H 0.132879 11 H 0.113488 12 F -0.507880 13 C -0.527805 14 C -0.397547 15 H 0.117030 16 H 0.122011 17 H 0.120293 18 H 0.125745 19 H 0.127969 20 H 0.118968 21 H 0.116135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401640 2 Si 1.632091 3 C -0.475311 4 C 0.067518 5 C -0.002474 12 F -0.507880 13 C -0.274091 14 C -0.038213 APT charges: 1 1 C -0.291311 2 Si 1.590297 3 C -0.290527 4 C 0.116017 5 C 0.116858 6 H -0.057614 7 H -0.039723 8 H -0.043330 9 H -0.054189 10 H -0.016653 11 H -0.003169 12 F -0.713334 13 C -0.273165 14 C 0.085217 15 H -0.014490 16 H -0.033181 17 H -0.014716 18 H -0.021631 19 H -0.022560 20 H -0.010790 21 H -0.008005 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310107 2 Si 1.590297 3 C -0.310349 4 C 0.018498 5 C 0.019521 12 F -0.713334 13 C -0.317356 14 C 0.022829 Electronic spatial extent (au): = 1260.9879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1591 Y= -1.8764 Z= 0.2222 Tot= 1.8962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2546 YY= -63.2806 ZZ= -57.1743 XY= 0.9020 XZ= -0.1698 YZ= 0.5794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6486 YY= -4.3775 ZZ= 1.7289 XY= 0.9020 XZ= -0.1698 YZ= 0.5794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6029 YYY= 2.6739 ZZZ= -1.9609 XYY= 1.7537 XXY= 7.1230 XXZ= -1.6195 XZZ= -2.3531 YZZ= 6.5524 YYZ= 1.9227 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3506 YYYY= -476.7264 ZZZZ= -333.1045 XXXY= -3.1944 XXXZ= -3.0536 YYYX= -1.4406 YYYZ= 0.2454 ZZZX= 0.9932 ZZZY= -3.3308 XXYY= -232.4661 XXZZ= -211.0948 YYZZ= -123.7776 XXYZ= -2.4310 YYXZ= 1.2959 ZZXY= -1.3180 N-N= 4.866524352421D+02 E-N=-2.449610681744D+03 KE= 6.240428201290D+02 Exact polarizability: 102.739 -1.177 85.424 0.207 0.952 86.905 Approx polarizability: 131.140 -1.741 123.884 0.042 -0.098 124.075 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 -0.000280183 0.000437037 0.000398473 2 14 -0.000225606 -0.001230052 -0.000202401 3 6 0.000096755 0.000325508 0.000160329 4 6 0.000202821 -0.000448565 -0.000425033 5 6 0.000292959 0.000094039 0.000081458 6 1 -0.000001150 0.000017180 0.000040823 7 1 0.000045344 -0.000013886 -0.000019857 8 1 -0.000036581 -0.000015547 -0.000041549 9 1 -0.000003818 -0.000078113 -0.000055503 10 1 -0.000053374 0.000010946 -0.000055295 11 1 -0.000109340 0.000036642 0.000096230 12 9 0.000049625 0.000848402 -0.000064734 13 6 0.000023337 -0.000031957 0.000068340 14 6 0.000020801 0.000071209 0.000047878 15 1 0.000002795 -0.000030083 -0.000014275 16 1 0.000004401 -0.000009027 -0.000022216 17 1 0.000011830 0.000047031 -0.000019208 18 1 0.000030446 0.000048856 -0.000012720 19 1 0.000017908 -0.000021878 -0.000010609 20 1 -0.000082819 -0.000027329 0.000107755 21 1 -0.000006151 -0.000030412 -0.000057887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230052 RMS 0.000236275 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 486.5059290193 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000046 -0.000028 -0.000015 Rot= 1.000000 -0.000010 -0.000002 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034458538 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.62911314D+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= 6.63D+01 1.75D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -- -66.10968 -24.64743 -10.17195 -10.17103 -10.17083 Alpha occ. eigenvalues -- -10.16107 -10.15288 -10.15263 -5.27963 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63623 -1.16407 -0.80749 -0.76305 Alpha occ. eigenvalues -- -0.71193 -0.65128 -0.62402 -0.57019 -0.51274 Alpha occ. eigenvalues -- -0.47209 -0.46843 -0.45094 -0.43868 -0.43110 Alpha occ. eigenvalues -- -0.42174 -0.41123 -0.37843 -0.37633 -0.36810 Alpha occ. eigenvalues -- -0.35930 -0.35475 -0.34038 -0.33057 -0.28905 Alpha occ. eigenvalues -- -0.28356 Alpha virt. eigenvalues -- -0.00847 0.00789 0.01417 0.01733 0.02555 Alpha virt. eigenvalues -- 0.03854 0.04254 0.04938 0.05359 0.05663 Alpha virt. eigenvalues -- 0.06870 0.07182 0.07505 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10221 0.10445 0.10887 0.12182 Alpha virt. eigenvalues -- 0.12245 0.12922 0.13106 0.13630 0.14204 Alpha virt. eigenvalues -- 0.14387 0.14941 0.15249 0.16147 0.17420 Alpha virt. eigenvalues -- 0.17590 0.18207 0.19554 0.20335 0.20778 Alpha virt. eigenvalues -- 0.21172 0.21912 0.22964 0.23760 0.24707 Alpha virt. eigenvalues -- 0.25457 0.26352 0.27758 0.28763 0.29156 Alpha virt. eigenvalues -- 0.29830 0.30364 0.31722 0.33205 0.34119 Alpha virt. eigenvalues -- 0.34229 0.34832 0.35662 0.36653 0.38189 Alpha virt. eigenvalues -- 0.38768 0.39357 0.41726 0.42019 0.43337 Alpha virt. eigenvalues -- 0.44564 0.46479 0.46945 0.47238 0.48651 Alpha virt. eigenvalues -- 0.52121 0.53031 0.53789 0.54466 0.55779 Alpha virt. eigenvalues -- 0.56749 0.57598 0.59136 0.60131 0.61170 Alpha virt. eigenvalues -- 0.62006 0.62489 0.63760 0.64071 0.65539 Alpha virt. eigenvalues -- 0.66368 0.67398 0.67759 0.70176 0.71159 Alpha virt. eigenvalues -- 0.71510 0.72953 0.73690 0.74200 0.74971 Alpha virt. eigenvalues -- 0.75094 0.75295 0.77345 0.78790 0.81012 Alpha virt. eigenvalues -- 0.82268 0.84535 0.87336 0.89129 0.90674 Alpha virt. eigenvalues -- 0.91409 0.93566 0.95341 0.96925 1.01108 Alpha virt. eigenvalues -- 1.02403 1.04593 1.05716 1.07062 1.09963 Alpha virt. eigenvalues -- 1.12095 1.14521 1.17294 1.18958 1.20850 Alpha virt. eigenvalues -- 1.23234 1.23697 1.25502 1.27666 1.29212 Alpha virt. eigenvalues -- 1.30082 1.31253 1.31597 1.34017 1.38557 Alpha virt. eigenvalues -- 1.38840 1.39718 1.39965 1.41715 1.45613 Alpha virt. eigenvalues -- 1.47302 1.48590 1.49201 1.50212 1.52299 Alpha virt. eigenvalues -- 1.58022 1.66656 1.67344 1.69500 1.70860 Alpha virt. eigenvalues -- 1.72886 1.76223 1.79913 1.81851 1.83324 Alpha virt. eigenvalues -- 1.84405 1.85639 1.86238 1.88263 1.89882 Alpha virt. eigenvalues -- 1.92622 1.94738 1.96191 1.99014 2.01795 Alpha virt. eigenvalues -- 2.04208 2.07639 2.09443 2.13563 2.14762 Alpha virt. eigenvalues -- 2.16186 2.17675 2.21137 2.22184 2.23628 Alpha virt. eigenvalues -- 2.25197 2.26033 2.26546 2.28130 2.30190 Alpha virt. eigenvalues -- 2.32126 2.33033 2.35818 2.36212 2.37927 Alpha virt. eigenvalues -- 2.40340 2.41707 2.44540 2.44943 2.46952 Alpha virt. eigenvalues -- 2.52226 2.55804 2.56809 2.61365 2.64137 Alpha virt. eigenvalues -- 2.72536 2.74233 2.74746 2.76999 2.78272 Alpha virt. eigenvalues -- 2.80548 2.81555 2.82759 2.83621 2.85105 Alpha virt. eigenvalues -- 2.86461 2.89559 2.91834 2.99883 3.02732 Alpha virt. eigenvalues -- 3.11899 3.19968 3.21938 3.23077 3.25812 Alpha virt. eigenvalues -- 3.27482 3.28610 3.32006 3.34292 3.38610 Alpha virt. eigenvalues -- 3.38802 3.41041 3.44270 3.45017 3.45823 Alpha virt. eigenvalues -- 3.49128 3.51541 3.53077 3.55015 3.55888 Alpha virt. eigenvalues -- 3.56936 3.59726 3.61043 3.62662 3.63843 Alpha virt. eigenvalues -- 3.64853 3.66600 3.68701 3.74325 3.75809 Alpha virt. eigenvalues -- 3.79399 3.81488 3.86282 3.89810 3.92593 Alpha virt. eigenvalues -- 4.18832 4.19490 4.21247 4.22506 4.23405 Alpha virt. eigenvalues -- 4.27842 4.31285 4.39548 4.41687 4.42394 Alpha virt. eigenvalues -- 4.45984 5.98010 6.39872 6.43041 6.48914 Alpha virt. eigenvalues -- 9.10171 9.10438 9.22910 9.28035 9.46620 Alpha virt. eigenvalues -- 11.54145 11.68249 11.73783 23.84855 23.89965 Alpha virt. eigenvalues -- 23.96625 23.99056 24.01629 24.05168 66.89877 Alpha virt. eigenvalues -- 141.47678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565158 0.297999 0.093336 -0.119535 0.139905 -0.027196 2 Si 0.297999 11.496690 0.258374 -0.066477 -0.130727 -0.003142 3 C 0.093336 0.258374 5.710858 0.046574 -0.023496 0.011746 4 C -0.119535 -0.066477 0.046574 5.390759 0.111316 -0.037297 5 C 0.139905 -0.130727 -0.023496 0.111316 5.462391 0.412025 6 H -0.027196 -0.003142 0.011746 -0.037297 0.412025 0.606237 7 H -0.058327 0.025225 -0.015480 -0.032991 0.417777 -0.039838 8 H -0.000749 0.023610 -0.075671 0.468237 -0.076020 -0.008142 9 H 0.013339 0.002174 -0.017994 0.386685 -0.027385 -0.000973 10 H -0.010019 -0.016339 0.392820 -0.039918 0.015252 -0.000182 11 H -0.005455 -0.024311 0.394493 -0.029276 0.016761 -0.000181 12 F 0.034243 0.309139 0.027180 -0.020858 -0.021109 -0.000085 13 C -0.043206 0.287999 -0.028309 0.030038 -0.034102 -0.001343 14 C -0.019818 -0.043717 -0.017011 0.021290 0.033719 0.000584 15 H -0.002739 0.006680 -0.002662 -0.001677 -0.000423 0.000027 16 H 0.001403 -0.002524 0.000427 0.001062 -0.000643 -0.000002 17 H -0.002146 0.006466 0.000502 -0.004281 0.000594 0.000003 18 H -0.008910 -0.022868 -0.000601 -0.000509 0.000958 -0.000000 19 H 0.001387 -0.008398 -0.013221 -0.000731 -0.000762 0.000010 20 H 0.391012 -0.046009 -0.003164 0.014659 0.005623 -0.001840 21 H 0.397587 0.019572 -0.016346 0.021260 -0.085788 -0.011231 7 8 9 10 11 12 1 C -0.058327 -0.000749 0.013339 -0.010019 -0.005455 0.034243 2 Si 0.025225 0.023610 0.002174 -0.016339 -0.024311 0.309139 3 C -0.015480 -0.075671 -0.017994 0.392820 0.394493 0.027180 4 C -0.032991 0.468237 0.386685 -0.039918 -0.029276 -0.020858 5 C 0.417777 -0.076020 -0.027385 0.015252 0.016761 -0.021109 6 H -0.039838 -0.008142 -0.000973 -0.000182 -0.000181 -0.000085 7 H 0.592347 0.007924 -0.008154 0.000913 -0.000213 -0.000986 8 H 0.007924 0.599921 -0.039797 0.007389 -0.010817 -0.000139 9 H -0.008154 -0.039797 0.604520 -0.011687 -0.000567 -0.000025 10 H 0.000913 0.007389 -0.011687 0.561030 -0.030109 -0.002415 11 H -0.000213 -0.010817 -0.000567 -0.030109 0.572613 0.000763 12 F -0.000986 -0.000139 -0.000025 -0.002415 0.000763 9.230214 13 C 0.000001 -0.001021 -0.000654 -0.003037 0.007399 -0.063535 14 C -0.000450 -0.000195 -0.000061 0.003401 -0.006365 0.014909 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000145 0.000031 0.000000 0.000894 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000984 20 H -0.008918 -0.000132 -0.000194 -0.000027 0.000028 -0.001224 21 H 0.007814 0.000594 -0.000094 -0.000172 -0.000107 0.000801 13 14 15 16 17 18 1 C -0.043206 -0.019818 -0.002739 0.001403 -0.002146 -0.008910 2 Si 0.287999 -0.043717 0.006680 -0.002524 0.006466 -0.022868 3 C -0.028309 -0.017011 -0.002662 0.000427 0.000502 -0.000601 4 C 0.030038 0.021290 -0.001677 0.001062 -0.004281 -0.000509 5 C -0.034102 0.033719 -0.000423 -0.000643 0.000594 0.000958 6 H -0.001343 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001021 -0.000195 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000654 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003037 0.003401 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007399 -0.006365 0.000118 -0.000101 0.000894 -0.000055 12 F -0.063535 0.014909 -0.000052 -0.000152 -0.000047 -0.000398 13 C 5.911161 -0.213589 -0.056907 -0.007558 -0.063252 0.408330 14 C -0.213589 5.462200 0.426737 0.384186 0.430393 -0.037752 15 H -0.056907 0.426737 0.575406 -0.031013 -0.034854 -0.005457 16 H -0.007558 0.384186 -0.031013 0.579786 -0.031270 -0.007494 17 H -0.063252 0.430393 -0.034854 -0.031270 0.573499 0.007671 18 H 0.408330 -0.037752 -0.005457 -0.007494 0.007671 0.572098 19 H 0.393658 -0.035602 0.007517 -0.008104 -0.004812 -0.031795 20 H -0.000861 0.004170 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006359 -0.009341 0.002340 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001387 0.391012 0.397587 2 Si -0.008398 -0.046009 0.019572 3 C -0.013221 -0.003164 -0.016346 4 C -0.000731 0.014659 0.021260 5 C -0.000762 0.005623 -0.085788 6 H 0.000010 -0.001840 -0.011231 7 H 0.000005 -0.008918 0.007814 8 H 0.000039 -0.000132 0.000594 9 H -0.000004 -0.000194 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000984 -0.001224 0.000801 13 C 0.393658 -0.000861 0.006359 14 C -0.035602 0.004170 -0.009341 15 H 0.007517 -0.000064 0.002340 16 H -0.008104 -0.000002 -0.000077 17 H -0.004812 -0.000017 0.000161 18 H -0.031795 0.000080 0.000773 19 H 0.570905 -0.000091 -0.000058 20 H -0.000091 0.559297 -0.031300 21 H -0.000058 -0.031300 0.580952 Mulliken charges: 1 1 C -0.637268 2 Si 1.630584 3 C -0.722352 4 C -0.138330 5 C -0.215866 6 H 0.100820 7 H 0.113329 8 H 0.104867 9 H 0.100832 10 H 0.133091 11 H 0.113774 12 F -0.507208 13 C -0.527571 14 C -0.397687 15 H 0.117091 16 H 0.122085 17 H 0.120316 18 H 0.125953 19 H 0.128268 20 H 0.118971 21 H 0.116300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401998 2 Si 1.630584 3 C -0.475487 4 C 0.067369 5 C -0.001716 12 F -0.507208 13 C -0.273349 14 C -0.038195 APT charges: 1 1 C -0.291550 2 Si 1.589792 3 C -0.290889 4 C 0.115987 5 C 0.116836 6 H -0.057682 7 H -0.039574 8 H -0.043205 9 H -0.053730 10 H -0.015993 11 H -0.003463 12 F -0.713905 13 C -0.273551 14 C 0.085190 15 H -0.014360 16 H -0.033089 17 H -0.014724 18 H -0.021218 19 H -0.022296 20 H -0.010299 21 H -0.008274 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310124 2 Si 1.589792 3 C -0.310345 4 C 0.019051 5 C 0.019581 12 F -0.713905 13 C -0.317066 14 C 0.023016 Electronic spatial extent (au): = 1261.3785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1640 Y= -1.9032 Z= 0.2172 Tot= 1.9226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2298 YY= -63.3341 ZZ= -57.1623 XY= 0.9052 XZ= -0.1763 YZ= 0.5872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6789 YY= -4.4254 ZZ= 1.7465 XY= 0.9052 XZ= -0.1763 YZ= 0.5872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6202 YYY= 2.5066 ZZZ= -1.9454 XYY= 1.7621 XXY= 7.0940 XXZ= -1.6582 XZZ= -2.3389 YZZ= 6.5822 YYZ= 1.9338 XYZ= -1.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1398 YYYY= -477.3275 ZZZZ= -333.2264 XXXY= -3.1527 XXXZ= -3.1254 YYYX= -1.3510 YYYZ= 0.2306 ZZZX= 0.9971 ZZZY= -3.3641 XXYY= -232.4613 XXZZ= -211.0573 YYZZ= -123.8635 XXYZ= -2.3884 YYXZ= 1.2366 ZZXY= -1.2913 N-N= 4.865059290193D+02 E-N=-2.449312381513D+03 KE= 6.240321265492D+02 Exact polarizability: 102.761 -1.182 85.455 0.216 0.958 86.936 Approx polarizability: 131.186 -1.744 123.926 0.047 -0.085 124.133 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 0.000276827 -0.000438469 -0.000393558 2 14 0.000225656 0.001221546 0.000206190 3 6 -0.000097406 -0.000323470 -0.000163003 4 6 -0.000203164 0.000447410 0.000420668 5 6 -0.000289749 -0.000095011 -0.000080465 6 1 0.000001125 -0.000019548 -0.000042207 7 1 -0.000045169 0.000012692 0.000021567 8 1 0.000036730 0.000016579 0.000038092 9 1 0.000003403 0.000080299 0.000053740 10 1 0.000052222 -0.000008202 0.000057553 11 1 0.000111296 -0.000030757 -0.000094982 12 9 -0.000049518 -0.000838985 0.000068500 13 6 -0.000023730 0.000032731 -0.000066771 14 6 -0.000020924 -0.000071831 -0.000049808 15 1 -0.000002824 0.000028260 0.000011405 16 1 -0.000004287 0.000008935 0.000019980 17 1 -0.000012106 -0.000045456 0.000016606 18 1 -0.000030010 -0.000050672 0.000014237 19 1 -0.000017916 0.000023691 0.000012500 20 1 0.000082277 0.000021598 -0.000106466 21 1 0.000007268 0.000028659 0.000056222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221546 RMS 0.000234694 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 486.5182840967 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000031 0.000053 -0.000005 Rot= 1.000000 0.000006 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) = -626.034458475 A.U. after 7 cycles NFock= 7 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 0.63145978D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10957 -24.64803 -10.17194 -10.17107 -10.17070 Alpha occ. eigenvalues -- -10.16094 -10.15283 -10.15263 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16516 -0.80721 -0.76286 Alpha occ. eigenvalues -- -0.71176 -0.65115 -0.62387 -0.57016 -0.51318 Alpha occ. eigenvalues -- -0.47198 -0.46847 -0.45080 -0.43867 -0.43135 Alpha occ. eigenvalues -- -0.42238 -0.41160 -0.37837 -0.37621 -0.36809 Alpha occ. eigenvalues -- -0.35917 -0.35461 -0.34029 -0.33053 -0.28891 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00839 0.00792 0.01414 0.01736 0.02568 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04939 0.05363 0.05672 Alpha virt. eigenvalues -- 0.06876 0.07181 0.07511 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10444 0.10899 0.12183 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13104 0.13624 0.14210 Alpha virt. eigenvalues -- 0.14389 0.14939 0.15254 0.16149 0.17425 Alpha virt. eigenvalues -- 0.17599 0.18215 0.19565 0.20333 0.20782 Alpha virt. eigenvalues -- 0.21177 0.21910 0.22971 0.23759 0.24723 Alpha virt. eigenvalues -- 0.25445 0.26347 0.27754 0.28761 0.29156 Alpha virt. eigenvalues -- 0.29820 0.30355 0.31726 0.33200 0.34115 Alpha virt. eigenvalues -- 0.34236 0.34812 0.35669 0.36659 0.38197 Alpha virt. eigenvalues -- 0.38777 0.39366 0.41733 0.42027 0.43341 Alpha virt. eigenvalues -- 0.44569 0.46480 0.46948 0.47244 0.48660 Alpha virt. eigenvalues -- 0.52116 0.53040 0.53786 0.54476 0.55785 Alpha virt. eigenvalues -- 0.56753 0.57601 0.59134 0.60126 0.61168 Alpha virt. eigenvalues -- 0.62018 0.62489 0.63753 0.64066 0.65530 Alpha virt. eigenvalues -- 0.66380 0.67394 0.67776 0.70181 0.71169 Alpha virt. eigenvalues -- 0.71523 0.72958 0.73702 0.74228 0.74962 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77357 0.78789 0.81011 Alpha virt. eigenvalues -- 0.82270 0.84549 0.87335 0.89125 0.90706 Alpha virt. eigenvalues -- 0.91382 0.93572 0.95343 0.96902 1.01099 Alpha virt. eigenvalues -- 1.02384 1.04569 1.05718 1.07061 1.09952 Alpha virt. eigenvalues -- 1.12111 1.14521 1.17289 1.18958 1.20843 Alpha virt. eigenvalues -- 1.23253 1.23721 1.25497 1.27665 1.29200 Alpha virt. eigenvalues -- 1.30088 1.31258 1.31616 1.33996 1.38540 Alpha virt. eigenvalues -- 1.38798 1.39699 1.39972 1.41713 1.45603 Alpha virt. eigenvalues -- 1.47299 1.48537 1.49168 1.50172 1.52298 Alpha virt. eigenvalues -- 1.58035 1.66661 1.67295 1.69520 1.70858 Alpha virt. eigenvalues -- 1.72908 1.76192 1.79953 1.81824 1.83326 Alpha virt. eigenvalues -- 1.84392 1.85620 1.86220 1.88225 1.89871 Alpha virt. eigenvalues -- 1.92607 1.94768 1.96216 1.99013 2.01749 Alpha virt. eigenvalues -- 2.04212 2.07637 2.09420 2.13564 2.14758 Alpha virt. eigenvalues -- 2.16235 2.17676 2.21101 2.22176 2.23657 Alpha virt. eigenvalues -- 2.25166 2.26021 2.26540 2.28141 2.30169 Alpha virt. eigenvalues -- 2.32134 2.33025 2.35842 2.36205 2.37936 Alpha virt. eigenvalues -- 2.40346 2.41757 2.44500 2.44929 2.46944 Alpha virt. eigenvalues -- 2.52236 2.55799 2.56824 2.61333 2.64112 Alpha virt. eigenvalues -- 2.72542 2.74232 2.74759 2.77030 2.78320 Alpha virt. eigenvalues -- 2.80518 2.81553 2.82766 2.83581 2.85121 Alpha virt. eigenvalues -- 2.86613 2.89650 2.91885 2.99938 3.02706 Alpha virt. eigenvalues -- 3.11902 3.19964 3.21905 3.23062 3.25829 Alpha virt. eigenvalues -- 3.27474 3.28637 3.31981 3.34253 3.38588 Alpha virt. eigenvalues -- 3.38838 3.41025 3.44259 3.45040 3.45772 Alpha virt. eigenvalues -- 3.49153 3.51608 3.53085 3.55051 3.55857 Alpha virt. eigenvalues -- 3.56969 3.59714 3.61056 3.62633 3.63848 Alpha virt. eigenvalues -- 3.64860 3.66561 3.68764 3.74361 3.75756 Alpha virt. eigenvalues -- 3.79425 3.81519 3.86315 3.89802 3.92615 Alpha virt. eigenvalues -- 4.18832 4.19484 4.21255 4.22520 4.23417 Alpha virt. eigenvalues -- 4.27846 4.31264 4.39481 4.41671 4.42227 Alpha virt. eigenvalues -- 4.45818 5.98001 6.39834 6.43002 6.48842 Alpha virt. eigenvalues -- 9.10137 9.10403 9.22903 9.28026 9.46807 Alpha virt. eigenvalues -- 11.54144 11.68326 11.73882 23.84811 23.89963 Alpha virt. eigenvalues -- 23.96574 23.99054 24.01627 24.05180 66.89888 Alpha virt. eigenvalues -- 141.47715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565736 0.297730 0.092770 -0.118969 0.139409 -0.027105 2 Si 0.297730 11.495988 0.258464 -0.067601 -0.129720 -0.003110 3 C 0.092770 0.258464 5.708756 0.047982 -0.023477 0.011669 4 C -0.118969 -0.067601 0.047982 5.389692 0.111329 -0.037287 5 C 0.139409 -0.129720 -0.023477 0.111329 5.462091 0.412097 6 H -0.027105 -0.003110 0.011669 -0.037287 0.412097 0.605920 7 H -0.058476 0.025311 -0.015522 -0.032929 0.417770 -0.039839 8 H -0.000720 0.023628 -0.075718 0.468174 -0.075992 -0.008084 9 H 0.013343 0.002238 -0.018028 0.386661 -0.027454 -0.000963 10 H -0.010094 -0.016098 0.392581 -0.039989 0.015220 -0.000181 11 H -0.005427 -0.024250 0.394862 -0.029294 0.016705 -0.000179 12 F 0.034493 0.308450 0.027517 -0.020931 -0.021051 -0.000084 13 C -0.042670 0.287159 -0.027181 0.029662 -0.033892 -0.001350 14 C -0.019998 -0.043366 -0.017739 0.021611 0.033603 0.000583 15 H -0.002748 0.006684 -0.002706 -0.001673 -0.000422 0.000026 16 H 0.001410 -0.002533 0.000437 0.001051 -0.000640 -0.000002 17 H -0.002158 0.006461 0.000554 -0.004266 0.000597 0.000003 18 H -0.008934 -0.022787 -0.000547 -0.000523 0.000973 -0.000000 19 H 0.001372 -0.008196 -0.013281 -0.000737 -0.000769 0.000010 20 H 0.390870 -0.046099 -0.003199 0.014715 0.005560 -0.001843 21 H 0.397444 0.019461 -0.016165 0.021232 -0.085551 -0.011161 7 8 9 10 11 12 1 C -0.058476 -0.000720 0.013343 -0.010094 -0.005427 0.034493 2 Si 0.025311 0.023628 0.002238 -0.016098 -0.024250 0.308450 3 C -0.015522 -0.075718 -0.018028 0.392581 0.394862 0.027517 4 C -0.032929 0.468174 0.386661 -0.039989 -0.029294 -0.020931 5 C 0.417770 -0.075992 -0.027454 0.015220 0.016705 -0.021051 6 H -0.039839 -0.008084 -0.000963 -0.000181 -0.000179 -0.000084 7 H 0.592514 0.007916 -0.008151 0.000918 -0.000209 -0.001001 8 H 0.007916 0.599824 -0.039789 0.007387 -0.010680 -0.000141 9 H -0.008151 -0.039789 0.604655 -0.011708 -0.000564 -0.000025 10 H 0.000918 0.007387 -0.011708 0.561438 -0.030153 -0.002451 11 H -0.000209 -0.010680 -0.000564 -0.030153 0.572306 0.000757 12 F -0.001001 -0.000141 -0.000025 -0.002451 0.000757 9.231099 13 C 0.000009 -0.000947 -0.000658 -0.003026 0.007330 -0.063496 14 C -0.000451 -0.000237 -0.000058 0.003401 -0.006266 0.014771 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000869 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000404 19 H 0.000005 0.000038 -0.000003 0.000088 0.000714 0.000987 20 H -0.008993 -0.000134 -0.000195 -0.000029 0.000028 -0.001216 21 H 0.007813 0.000592 -0.000094 -0.000171 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042670 -0.019998 -0.002748 0.001410 -0.002158 -0.008934 2 Si 0.287159 -0.043366 0.006684 -0.002533 0.006461 -0.022787 3 C -0.027181 -0.017739 -0.002706 0.000437 0.000554 -0.000547 4 C 0.029662 0.021611 -0.001673 0.001051 -0.004266 -0.000523 5 C -0.033892 0.033603 -0.000422 -0.000640 0.000597 0.000973 6 H -0.001350 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000947 -0.000237 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000658 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003026 0.003401 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007330 -0.006266 0.000118 -0.000100 0.000869 -0.000055 12 F -0.063496 0.014771 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910441 -0.212699 -0.056970 -0.007623 -0.063207 0.408192 14 C -0.212699 5.461502 0.426767 0.384219 0.430416 -0.037832 15 H -0.056970 0.426767 0.575569 -0.031040 -0.034845 -0.005489 16 H -0.007623 0.384219 -0.031040 0.579925 -0.031269 -0.007523 17 H -0.063207 0.430416 -0.034845 -0.031269 0.573375 0.007675 18 H 0.408192 -0.037832 -0.005489 -0.007523 0.007675 0.572473 19 H 0.393384 -0.035457 0.007522 -0.008101 -0.004781 -0.031835 20 H -0.000920 0.004193 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006402 -0.009364 0.002341 -0.000077 0.000162 0.000774 19 20 21 1 C 0.001372 0.390870 0.397444 2 Si -0.008196 -0.046099 0.019461 3 C -0.013281 -0.003199 -0.016165 4 C -0.000737 0.014715 0.021232 5 C -0.000769 0.005560 -0.085551 6 H 0.000010 -0.001843 -0.011161 7 H 0.000005 -0.008993 0.007813 8 H 0.000038 -0.000134 0.000592 9 H -0.000003 -0.000195 -0.000094 10 H 0.000088 -0.000029 -0.000171 11 H 0.000714 0.000028 -0.000106 12 F 0.000987 -0.001216 0.000797 13 C 0.393384 -0.000920 0.006402 14 C -0.035457 0.004193 -0.009364 15 H 0.007522 -0.000064 0.002341 16 H -0.008101 -0.000002 -0.000077 17 H -0.004781 -0.000017 0.000162 18 H -0.031835 0.000081 0.000774 19 H 0.571145 -0.000091 -0.000058 20 H -0.000091 0.559554 -0.031282 21 H -0.000058 -0.031282 0.580787 Mulliken charges: 1 1 C -0.637276 2 Si 1.632185 3 C -0.722028 4 C -0.137909 5 C -0.216386 6 H 0.100880 7 H 0.113295 8 H 0.104779 9 H 0.100758 10 H 0.132948 11 H 0.113595 12 F -0.507816 13 C -0.527940 14 C -0.397600 15 H 0.117047 16 H 0.122029 17 H 0.120296 18 H 0.125786 19 H 0.128044 20 H 0.119085 21 H 0.116226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401965 2 Si 1.632185 3 C -0.475485 4 C 0.067629 5 C -0.002211 12 F -0.507816 13 C -0.274109 14 C -0.038227 APT charges: 1 1 C -0.291485 2 Si 1.590124 3 C -0.290770 4 C 0.116043 5 C 0.116838 6 H -0.057476 7 H -0.039629 8 H -0.043234 9 H -0.053985 10 H -0.016459 11 H -0.003303 12 F -0.713429 13 C -0.273338 14 C 0.085242 15 H -0.014453 16 H -0.033168 17 H -0.014715 18 H -0.021511 19 H -0.022501 20 H -0.010728 21 H -0.008064 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310277 2 Si 1.590124 3 C -0.310531 4 C 0.018824 5 C 0.019733 12 F -0.713429 13 C -0.317351 14 C 0.022907 Electronic spatial extent (au): = 1261.4371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8816 Z= 0.2216 Tot= 1.9015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2473 YY= -63.2935 ZZ= -57.1711 XY= 0.9007 XZ= -0.1703 YZ= 0.5820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6566 YY= -4.3895 ZZ= 1.7329 XY= 0.9007 XZ= -0.1703 YZ= 0.5820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5961 YYY= 2.6398 ZZZ= -1.9557 XYY= 1.7538 XXY= 7.1089 XXZ= -1.6232 XZZ= -2.3535 YZZ= 6.5633 YYZ= 1.9260 XYZ= -1.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4560 YYYY= -476.9269 ZZZZ= -333.4174 XXXY= -3.1755 XXXZ= -3.0648 YYYX= -1.3798 YYYZ= 0.2151 ZZZX= 0.9719 ZZZY= -3.3794 XXYY= -232.5150 XXZZ= -211.1364 YYZZ= -123.8595 XXYZ= -2.4348 YYXZ= 1.2601 ZZXY= -1.3123 N-N= 4.865182840967D+02 E-N=-2.449335605570D+03 KE= 6.240318674247D+02 Exact polarizability: 102.776 -1.188 85.447 0.217 0.964 86.965 Approx polarizability: 131.199 -1.759 123.915 0.058 -0.079 124.173 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 0.000245482 0.000060872 -0.000045111 2 14 0.000063795 -0.000772879 -0.000158227 3 6 0.000492707 -0.000183338 0.000546204 4 6 -0.000239784 0.000583997 0.000205336 5 6 -0.000652051 -0.000080327 -0.000608573 6 1 -0.000092125 -0.000086872 -0.000092089 7 1 0.000008192 -0.000036864 -0.000007449 8 1 -0.000027585 0.000050230 0.000011161 9 1 0.000002946 0.000041657 0.000055285 10 1 -0.000005362 -0.000018266 0.000004085 11 1 0.000058374 -0.000074163 0.000086705 12 9 0.000006846 0.000562182 -0.000018667 13 6 -0.000032725 -0.000000866 0.000032846 14 6 -0.000009310 0.000015105 0.000029877 15 1 0.000004714 -0.000016043 -0.000009031 16 1 0.000002855 -0.000017597 -0.000012258 17 1 0.000010192 0.000029111 -0.000011557 18 1 0.000018381 0.000030814 -0.000005944 19 1 0.000006365 -0.000009342 -0.000005540 20 1 0.000101250 -0.000053014 0.000037490 21 1 0.000036843 -0.000024397 -0.000034546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772879 RMS 0.000214612 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 486.6401377595 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000031 -0.000053 0.000005 Rot= 1.000000 -0.000006 -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) = -626.034458473 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62799122D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.68 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 -- -66.10971 -24.64761 -10.17152 -10.17080 -10.17064 Alpha occ. eigenvalues -- -10.16105 -10.15273 -10.15247 -5.27966 -3.64047 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16436 -0.80819 -0.76298 Alpha occ. eigenvalues -- -0.71221 -0.65135 -0.62400 -0.56990 -0.51295 Alpha occ. eigenvalues -- -0.47234 -0.46874 -0.45090 -0.43871 -0.43130 Alpha occ. eigenvalues -- -0.42193 -0.41145 -0.37850 -0.37629 -0.36815 Alpha occ. eigenvalues -- -0.35926 -0.35483 -0.34048 -0.33035 -0.28900 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00845 0.00789 0.01415 0.01735 0.02550 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04939 0.05359 0.05663 Alpha virt. eigenvalues -- 0.06873 0.07180 0.07506 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10224 0.10448 0.10897 0.12180 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13107 0.13634 0.14209 Alpha virt. eigenvalues -- 0.14393 0.14942 0.15256 0.16143 0.17422 Alpha virt. eigenvalues -- 0.17593 0.18215 0.19566 0.20336 0.20774 Alpha virt. eigenvalues -- 0.21187 0.21922 0.22988 0.23772 0.24755 Alpha virt. eigenvalues -- 0.25481 0.26362 0.27801 0.28770 0.29164 Alpha virt. eigenvalues -- 0.29826 0.30400 0.31756 0.33211 0.34112 Alpha virt. eigenvalues -- 0.34241 0.34827 0.35661 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38775 0.39365 0.41731 0.42018 0.43333 Alpha virt. eigenvalues -- 0.44565 0.46491 0.46953 0.47240 0.48663 Alpha virt. eigenvalues -- 0.52121 0.53039 0.53817 0.54471 0.55821 Alpha virt. eigenvalues -- 0.56765 0.57605 0.59138 0.60196 0.61165 Alpha virt. eigenvalues -- 0.62013 0.62501 0.63777 0.64075 0.65556 Alpha virt. eigenvalues -- 0.66363 0.67397 0.67779 0.70193 0.71187 Alpha virt. eigenvalues -- 0.71524 0.72970 0.73688 0.74201 0.74969 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77346 0.78797 0.81029 Alpha virt. eigenvalues -- 0.82264 0.84568 0.87353 0.89124 0.90704 Alpha virt. eigenvalues -- 0.91405 0.93613 0.95349 0.97012 1.01155 Alpha virt. eigenvalues -- 1.02407 1.04581 1.05720 1.07093 1.10013 Alpha virt. eigenvalues -- 1.12128 1.14553 1.17278 1.18960 1.20870 Alpha virt. eigenvalues -- 1.23258 1.23721 1.25520 1.27684 1.29254 Alpha virt. eigenvalues -- 1.30123 1.31257 1.31621 1.34111 1.38628 Alpha virt. eigenvalues -- 1.38871 1.39782 1.39999 1.41728 1.45676 Alpha virt. eigenvalues -- 1.47310 1.48619 1.49211 1.50225 1.52307 Alpha virt. eigenvalues -- 1.58026 1.66662 1.67338 1.69514 1.70855 Alpha virt. eigenvalues -- 1.72887 1.76231 1.79922 1.81860 1.83338 Alpha virt. eigenvalues -- 1.84412 1.85653 1.86259 1.88387 1.89850 Alpha virt. eigenvalues -- 1.92645 1.94733 1.96197 1.99006 2.01800 Alpha virt. eigenvalues -- 2.04216 2.07639 2.09497 2.13579 2.14766 Alpha virt. eigenvalues -- 2.16212 2.17677 2.21169 2.22242 2.23667 Alpha virt. eigenvalues -- 2.25253 2.26075 2.26554 2.28118 2.30229 Alpha virt. eigenvalues -- 2.32151 2.33043 2.35849 2.36220 2.37929 Alpha virt. eigenvalues -- 2.40368 2.41700 2.44536 2.44946 2.46981 Alpha virt. eigenvalues -- 2.52265 2.55843 2.56883 2.61383 2.64133 Alpha virt. eigenvalues -- 2.72550 2.74236 2.74764 2.77022 2.78305 Alpha virt. eigenvalues -- 2.80686 2.81618 2.82772 2.83756 2.85135 Alpha virt. eigenvalues -- 2.86538 2.89628 2.91929 2.99962 3.02788 Alpha virt. eigenvalues -- 3.11933 3.20032 3.22065 3.23095 3.25853 Alpha virt. eigenvalues -- 3.27672 3.28624 3.32052 3.34500 3.38635 Alpha virt. eigenvalues -- 3.38821 3.41061 3.44263 3.45006 3.45845 Alpha virt. eigenvalues -- 3.49099 3.51489 3.53039 3.55008 3.55908 Alpha virt. eigenvalues -- 3.56933 3.59757 3.61093 3.62703 3.63840 Alpha virt. eigenvalues -- 3.64857 3.66644 3.68744 3.74357 3.75941 Alpha virt. eigenvalues -- 3.79430 3.81454 3.86287 3.89852 3.92646 Alpha virt. eigenvalues -- 4.18896 4.19519 4.21271 4.22512 4.23410 Alpha virt. eigenvalues -- 4.27929 4.31358 4.39824 4.41938 4.42682 Alpha virt. eigenvalues -- 4.46774 5.98025 6.39859 6.43029 6.48898 Alpha virt. eigenvalues -- 9.10160 9.10425 9.22900 9.28037 9.46661 Alpha virt. eigenvalues -- 11.54148 11.68281 11.73857 23.85089 23.89965 Alpha virt. eigenvalues -- 23.96769 23.99160 24.01646 24.05131 66.89876 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565773 0.298333 0.093388 -0.120300 0.139022 -0.027327 2 Si 0.298333 11.496660 0.258852 -0.066871 -0.131011 -0.003190 3 C 0.093388 0.258852 5.711642 0.044668 -0.023345 0.011801 4 C -0.120300 -0.066871 0.044668 5.396383 0.108696 -0.037490 5 C 0.139022 -0.131011 -0.023345 0.108696 5.466877 0.412180 6 H -0.027327 -0.003190 0.011801 -0.037490 0.412180 0.606797 7 H -0.058413 0.025310 -0.015583 -0.032936 0.417667 -0.039874 8 H -0.000836 0.023601 -0.075944 0.468650 -0.076302 -0.008284 9 H 0.013403 0.002158 -0.017971 0.386552 -0.027463 -0.001018 10 H -0.010157 -0.016290 0.392746 -0.040108 0.015426 -0.000185 11 H -0.005395 -0.024297 0.394888 -0.029439 0.016684 -0.000182 12 F 0.034405 0.308974 0.027424 -0.021066 -0.021133 -0.000086 13 C -0.042890 0.287642 -0.028217 0.030275 -0.034317 -0.001337 14 C -0.020095 -0.043498 -0.017270 0.021458 0.033825 0.000584 15 H -0.002717 0.006718 -0.002694 -0.001679 -0.000438 0.000027 16 H 0.001403 -0.002532 0.000428 0.001064 -0.000646 -0.000002 17 H -0.002147 0.006463 0.000539 -0.004299 0.000601 0.000003 18 H -0.008916 -0.022838 -0.000578 -0.000523 0.000967 -0.000000 19 H 0.001396 -0.008336 -0.013259 -0.000732 -0.000779 0.000011 20 H 0.391069 -0.045970 -0.003161 0.014585 0.005592 -0.001846 21 H 0.397732 0.019633 -0.016354 0.021442 -0.086094 -0.011314 7 8 9 10 11 12 1 C -0.058413 -0.000836 0.013403 -0.010157 -0.005395 0.034405 2 Si 0.025310 0.023601 0.002158 -0.016290 -0.024297 0.308974 3 C -0.015583 -0.075944 -0.017971 0.392746 0.394888 0.027424 4 C -0.032936 0.468650 0.386552 -0.040108 -0.029439 -0.021066 5 C 0.417667 -0.076302 -0.027463 0.015426 0.016684 -0.021133 6 H -0.039874 -0.008284 -0.001018 -0.000185 -0.000182 -0.000086 7 H 0.592712 0.007985 -0.008268 0.000926 -0.000214 -0.000987 8 H 0.007985 0.600307 -0.039846 0.007440 -0.010906 -0.000140 9 H -0.008268 -0.039846 0.605113 -0.011796 -0.000580 -0.000025 10 H 0.000926 0.007440 -0.011796 0.561365 -0.030153 -0.002419 11 H -0.000214 -0.010906 -0.000580 -0.030153 0.572659 0.000768 12 F -0.000987 -0.000140 -0.000025 -0.002419 0.000768 9.230363 13 C -0.000005 -0.001021 -0.000662 -0.003017 0.007341 -0.063628 14 C -0.000448 -0.000184 -0.000057 0.003390 -0.006322 0.014892 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000143 0.000031 -0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000390 19 H 0.000005 0.000039 -0.000004 0.000087 0.000714 0.000987 20 H -0.009041 -0.000132 -0.000196 -0.000027 0.000028 -0.001226 21 H 0.007847 0.000602 -0.000095 -0.000173 -0.000107 0.000806 13 14 15 16 17 18 1 C -0.042890 -0.020095 -0.002717 0.001403 -0.002147 -0.008916 2 Si 0.287642 -0.043498 0.006718 -0.002532 0.006463 -0.022838 3 C -0.028217 -0.017270 -0.002694 0.000428 0.000539 -0.000578 4 C 0.030275 0.021458 -0.001679 0.001064 -0.004299 -0.000523 5 C -0.034317 0.033825 -0.000438 -0.000646 0.000601 0.000967 6 H -0.001337 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000005 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001021 -0.000184 -0.000041 -0.000010 0.000143 0.000008 9 H -0.000662 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003017 0.003390 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007341 -0.006322 0.000119 -0.000101 0.000885 -0.000055 12 F -0.063628 0.014892 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.911094 -0.213308 -0.056918 -0.007525 -0.063323 0.408180 14 C -0.213308 5.461748 0.426716 0.384157 0.430479 -0.037689 15 H -0.056918 0.426716 0.575459 -0.031015 -0.034851 -0.005466 16 H -0.007525 0.384157 -0.031015 0.579801 -0.031269 -0.007495 17 H -0.063323 0.430479 -0.034851 -0.031269 0.573457 0.007670 18 H 0.408180 -0.037689 -0.005466 -0.007495 0.007670 0.572198 19 H 0.393633 -0.035583 0.007516 -0.008097 -0.004798 -0.031804 20 H -0.000872 0.004157 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006307 -0.009316 0.002333 -0.000077 0.000160 0.000772 19 20 21 1 C 0.001396 0.391069 0.397732 2 Si -0.008336 -0.045970 0.019633 3 C -0.013259 -0.003161 -0.016354 4 C -0.000732 0.014585 0.021442 5 C -0.000779 0.005592 -0.086094 6 H 0.000011 -0.001846 -0.011314 7 H 0.000005 -0.009041 0.007847 8 H 0.000039 -0.000132 0.000602 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000027 -0.000173 11 H 0.000714 0.000028 -0.000107 12 F 0.000987 -0.001226 0.000806 13 C 0.393633 -0.000872 0.006307 14 C -0.035583 0.004157 -0.009316 15 H 0.007516 -0.000063 0.002333 16 H -0.008097 -0.000002 -0.000077 17 H -0.004798 -0.000017 0.000160 18 H -0.031804 0.000079 0.000772 19 H 0.570956 -0.000090 -0.000058 20 H -0.000090 0.559601 -0.031320 21 H -0.000058 -0.031320 0.581063 Mulliken charges: 1 1 C -0.636731 2 Si 1.630488 3 C -0.722001 4 C -0.138330 5 C -0.216010 6 H 0.100733 7 H 0.113295 8 H 0.104871 9 H 0.100718 10 H 0.133021 11 H 0.113666 12 F -0.507270 13 C -0.527434 14 C -0.397635 15 H 0.117074 16 H 0.122067 17 H 0.120313 18 H 0.125912 19 H 0.128193 20 H 0.118852 21 H 0.116208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401670 2 Si 1.630488 3 C -0.475314 4 C 0.067259 5 C -0.001983 12 F -0.507270 13 C -0.273329 14 C -0.038182 APT charges: 1 1 C -0.291379 2 Si 1.589962 3 C -0.290643 4 C 0.115962 5 C 0.116858 6 H -0.057821 7 H -0.039668 8 H -0.043302 9 H -0.053935 10 H -0.016188 11 H -0.003328 12 F -0.713809 13 C -0.273378 14 C 0.085164 15 H -0.014397 16 H -0.033102 17 H -0.014725 18 H -0.021338 19 H -0.022355 20 H -0.010361 21 H -0.008215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309954 2 Si 1.589962 3 C -0.310159 4 C 0.018725 5 C 0.019368 12 F -0.713809 13 C -0.317071 14 C 0.022939 Electronic spatial extent (au): = 1260.9292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8980 Z= 0.2177 Tot= 1.9173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2370 YY= -63.3212 ZZ= -57.1655 XY= 0.9065 XZ= -0.1757 YZ= 0.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6709 YY= -4.4133 ZZ= 1.7424 XY= 0.9065 XZ= -0.1757 YZ= 0.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6269 YYY= 2.5407 ZZZ= -1.9507 XYY= 1.7620 XXY= 7.1082 XXZ= -1.6544 XZZ= -2.3385 YZZ= 6.5712 YYZ= 1.9305 XYZ= -1.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0344 YYYY= -477.1266 ZZZZ= -332.9137 XXXY= -3.1714 XXXZ= -3.1141 YYYX= -1.4118 YYYZ= 0.2610 ZZZX= 1.0186 ZZZY= -3.3155 XXYY= -232.4125 XXZZ= -211.0155 YYZZ= -123.7816 XXYZ= -2.3844 YYXZ= 1.2722 ZZXY= -1.2968 N-N= 4.866401377595D+02 E-N=-2.449587593342D+03 KE= 6.240431002443D+02 Exact polarizability: 102.724 -1.171 85.432 0.206 0.946 86.876 Approx polarizability: 131.127 -1.725 123.894 0.032 -0.104 124.035 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 -0.000245935 -0.000062183 0.000048169 2 14 -0.000064409 0.000769205 0.000160362 3 6 -0.000497792 0.000189314 -0.000551226 4 6 0.000242714 -0.000588577 -0.000209422 5 6 0.000656424 0.000081835 0.000615374 6 1 0.000091664 0.000085291 0.000090461 7 1 -0.000008544 0.000034865 0.000009484 8 1 0.000027532 -0.000049886 -0.000014388 9 1 -0.000003283 -0.000039518 -0.000056937 10 1 0.000004855 0.000021462 -0.000002083 11 1 -0.000058234 0.000078957 -0.000087253 12 9 -0.000006569 -0.000558032 0.000023174 13 6 0.000032695 0.000001338 -0.000031494 14 6 0.000009162 -0.000015420 -0.000031818 15 1 -0.000004684 0.000014153 0.000006358 16 1 -0.000002796 0.000017492 0.000010037 17 1 -0.000010388 -0.000027581 0.000008771 18 1 -0.000018141 -0.000032471 0.000007794 19 1 -0.000006399 0.000011181 0.000007333 20 1 -0.000101130 0.000047565 -0.000036340 21 1 -0.000036740 0.000021010 0.000033646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769205 RMS 0.000215576 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 486.5806738315 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000034 -0.000032 0.000038 Rot= 1.000000 -0.000003 0.000007 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034458319 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62683530D+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= 6.63D+01 1.75D+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= 4.45D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10961 -24.64808 -10.17170 -10.17093 -10.17069 Alpha occ. eigenvalues -- -10.16092 -10.15285 -10.15248 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16518 -0.80760 -0.76281 Alpha occ. eigenvalues -- -0.71194 -0.65120 -0.62386 -0.57004 -0.51323 Alpha occ. eigenvalues -- -0.47217 -0.46858 -0.45077 -0.43866 -0.43145 Alpha occ. eigenvalues -- -0.42241 -0.41166 -0.37836 -0.37616 -0.36821 Alpha occ. eigenvalues -- -0.35915 -0.35470 -0.34034 -0.33042 -0.28887 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00840 0.00792 0.01414 0.01737 0.02563 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04940 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06877 0.07182 0.07511 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09890 0.10224 0.10452 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12251 0.12926 0.13106 0.13629 0.14213 Alpha virt. eigenvalues -- 0.14391 0.14944 0.15260 0.16147 0.17419 Alpha virt. eigenvalues -- 0.17603 0.18214 0.19558 0.20347 0.20776 Alpha virt. eigenvalues -- 0.21184 0.21921 0.22978 0.23781 0.24714 Alpha virt. eigenvalues -- 0.25456 0.26357 0.27778 0.28764 0.29152 Alpha virt. eigenvalues -- 0.29819 0.30383 0.31739 0.33213 0.34109 Alpha virt. eigenvalues -- 0.34233 0.34834 0.35658 0.36663 0.38194 Alpha virt. eigenvalues -- 0.38775 0.39370 0.41746 0.42023 0.43329 Alpha virt. eigenvalues -- 0.44574 0.46490 0.46942 0.47236 0.48669 Alpha virt. eigenvalues -- 0.52128 0.53041 0.53810 0.54480 0.55786 Alpha virt. eigenvalues -- 0.56762 0.57599 0.59127 0.60167 0.61170 Alpha virt. eigenvalues -- 0.62023 0.62501 0.63759 0.64071 0.65545 Alpha virt. eigenvalues -- 0.66370 0.67396 0.67783 0.70191 0.71180 Alpha virt. eigenvalues -- 0.71525 0.72973 0.73691 0.74219 0.74969 Alpha virt. eigenvalues -- 0.75109 0.75296 0.77363 0.78792 0.81012 Alpha virt. eigenvalues -- 0.82272 0.84558 0.87333 0.89139 0.90682 Alpha virt. eigenvalues -- 0.91377 0.93587 0.95370 0.96945 1.01125 Alpha virt. eigenvalues -- 1.02390 1.04567 1.05727 1.07095 1.09997 Alpha virt. eigenvalues -- 1.12087 1.14558 1.17281 1.18952 1.20873 Alpha virt. eigenvalues -- 1.23251 1.23718 1.25516 1.27675 1.29225 Alpha virt. eigenvalues -- 1.30092 1.31261 1.31602 1.34035 1.38590 Alpha virt. eigenvalues -- 1.38825 1.39752 1.39973 1.41705 1.45628 Alpha virt. eigenvalues -- 1.47301 1.48565 1.49175 1.50200 1.52297 Alpha virt. eigenvalues -- 1.58036 1.66665 1.67294 1.69527 1.70857 Alpha virt. eigenvalues -- 1.72917 1.76208 1.79911 1.81879 1.83285 Alpha virt. eigenvalues -- 1.84412 1.85607 1.86254 1.88291 1.89831 Alpha virt. eigenvalues -- 1.92624 1.94772 1.96226 1.98988 2.01766 Alpha virt. eigenvalues -- 2.04236 2.07598 2.09499 2.13556 2.14762 Alpha virt. eigenvalues -- 2.16217 2.17682 2.21123 2.22193 2.23676 Alpha virt. eigenvalues -- 2.25227 2.26048 2.26547 2.28121 2.30189 Alpha virt. eigenvalues -- 2.32138 2.33033 2.35859 2.36207 2.37936 Alpha virt. eigenvalues -- 2.40361 2.41710 2.44520 2.44938 2.46948 Alpha virt. eigenvalues -- 2.52227 2.55842 2.56812 2.61350 2.64131 Alpha virt. eigenvalues -- 2.72544 2.74268 2.74754 2.77009 2.78336 Alpha virt. eigenvalues -- 2.80620 2.81547 2.82764 2.83667 2.85127 Alpha virt. eigenvalues -- 2.86627 2.89665 2.91921 2.99986 3.02737 Alpha virt. eigenvalues -- 3.11896 3.20029 3.21984 3.23062 3.25807 Alpha virt. eigenvalues -- 3.27564 3.28650 3.32005 3.34360 3.38625 Alpha virt. eigenvalues -- 3.38852 3.41056 3.44264 3.45010 3.45816 Alpha virt. eigenvalues -- 3.49160 3.51504 3.53068 3.55024 3.55855 Alpha virt. eigenvalues -- 3.56985 3.59729 3.61091 3.62715 3.63901 Alpha virt. eigenvalues -- 3.64828 3.66607 3.68713 3.74326 3.75845 Alpha virt. eigenvalues -- 3.79442 3.81485 3.86308 3.89832 3.92643 Alpha virt. eigenvalues -- 4.18879 4.19480 4.21267 4.22523 4.23416 Alpha virt. eigenvalues -- 4.27891 4.31281 4.39599 4.41717 4.42499 Alpha virt. eigenvalues -- 4.46215 5.98012 6.39829 6.42997 6.48843 Alpha virt. eigenvalues -- 9.10134 9.10398 9.22898 9.28024 9.46802 Alpha virt. eigenvalues -- 11.54146 11.68317 11.73914 23.84922 23.89965 Alpha virt. eigenvalues -- 23.96679 23.99077 24.01636 24.05162 66.89880 Alpha virt. eigenvalues -- 141.47722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564383 0.297587 0.092820 -0.119643 0.141028 -0.027312 2 Si 0.297587 11.495741 0.258539 -0.066544 -0.130298 -0.003111 3 C 0.092820 0.258539 5.711970 0.045014 -0.023330 0.011799 4 C -0.119643 -0.066544 0.045014 5.393198 0.110593 -0.037412 5 C 0.141028 -0.130298 -0.023330 0.110593 5.461674 0.412058 6 H -0.027312 -0.003111 0.011799 -0.037412 0.412058 0.606470 7 H -0.058168 0.025237 -0.015376 -0.033062 0.417668 -0.039813 8 H -0.000896 0.023560 -0.076048 0.468420 -0.075932 -0.008260 9 H 0.013229 0.002164 -0.017858 0.386699 -0.027382 -0.000989 10 H -0.010143 -0.016293 0.392653 -0.040332 0.015481 -0.000185 11 H -0.005381 -0.024367 0.394778 -0.029175 0.016648 -0.000182 12 F 0.034444 0.308645 0.027656 -0.021115 -0.020973 -0.000085 13 C -0.042805 0.286966 -0.027794 0.030206 -0.033992 -0.001340 14 C -0.020005 -0.043159 -0.017382 0.021329 0.033605 0.000578 15 H -0.002697 0.006688 -0.002693 -0.001660 -0.000434 0.000027 16 H 0.001407 -0.002539 0.000429 0.001061 -0.000641 -0.000002 17 H -0.002178 0.006450 0.000547 -0.004292 0.000601 0.000003 18 H -0.008952 -0.022721 -0.000575 -0.000513 0.000955 -0.000000 19 H 0.001419 -0.008294 -0.013267 -0.000708 -0.000794 0.000011 20 H 0.391163 -0.045885 -0.003216 0.014636 0.005315 -0.001819 21 H 0.397513 0.019527 -0.016191 0.021269 -0.085484 -0.011228 7 8 9 10 11 12 1 C -0.058168 -0.000896 0.013229 -0.010143 -0.005381 0.034444 2 Si 0.025237 0.023560 0.002164 -0.016293 -0.024367 0.308645 3 C -0.015376 -0.076048 -0.017858 0.392653 0.394778 0.027656 4 C -0.033062 0.468420 0.386699 -0.040332 -0.029175 -0.021115 5 C 0.417668 -0.075932 -0.027382 0.015481 0.016648 -0.020973 6 H -0.039813 -0.008260 -0.000989 -0.000185 -0.000182 -0.000085 7 H 0.592389 0.007945 -0.008108 0.000923 -0.000212 -0.000992 8 H 0.007945 0.600283 -0.039857 0.007452 -0.010793 -0.000140 9 H -0.008108 -0.039857 0.604675 -0.011741 -0.000598 -0.000026 10 H 0.000923 0.007452 -0.011741 0.561457 -0.030130 -0.002417 11 H -0.000212 -0.010793 -0.000598 -0.030130 0.572453 0.000761 12 F -0.000992 -0.000140 -0.000026 -0.002417 0.000761 9.230964 13 C -0.000010 -0.001048 -0.000656 -0.003053 0.007369 -0.063653 14 C -0.000442 -0.000162 -0.000056 0.003400 -0.006304 0.014811 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000088 0.000713 0.000991 20 H -0.009003 -0.000132 -0.000193 -0.000029 0.000028 -0.001224 21 H 0.007782 0.000585 -0.000092 -0.000172 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.042805 -0.020005 -0.002697 0.001407 -0.002178 -0.008952 2 Si 0.286966 -0.043159 0.006688 -0.002539 0.006450 -0.022721 3 C -0.027794 -0.017382 -0.002693 0.000429 0.000547 -0.000575 4 C 0.030206 0.021329 -0.001660 0.001061 -0.004292 -0.000513 5 C -0.033992 0.033605 -0.000434 -0.000641 0.000601 0.000955 6 H -0.001340 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000010 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.001048 -0.000162 -0.000042 -0.000009 0.000145 0.000008 9 H -0.000656 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003053 0.003400 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007369 -0.006304 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063653 0.014811 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.911076 -0.212942 -0.056901 -0.007600 -0.063279 0.408045 14 C -0.212942 5.461389 0.426729 0.384213 0.430455 -0.037653 15 H -0.056901 0.426729 0.575483 -0.031028 -0.034849 -0.005457 16 H -0.007600 0.384213 -0.031028 0.579920 -0.031281 -0.007505 17 H -0.063279 0.430455 -0.034849 -0.031281 0.573490 0.007674 18 H 0.408045 -0.037653 -0.005457 -0.007505 0.007674 0.572425 19 H 0.393563 -0.035618 0.007521 -0.008118 -0.004806 -0.031840 20 H -0.000917 0.004171 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006346 -0.009272 0.002318 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001419 0.391163 0.397513 2 Si -0.008294 -0.045885 0.019527 3 C -0.013267 -0.003216 -0.016191 4 C -0.000708 0.014636 0.021269 5 C -0.000794 0.005315 -0.085484 6 H 0.000011 -0.001819 -0.011228 7 H 0.000005 -0.009003 0.007782 8 H 0.000038 -0.000132 0.000585 9 H -0.000004 -0.000193 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000106 12 F 0.000991 -0.001224 0.000798 13 C 0.393563 -0.000917 0.006346 14 C -0.035618 0.004171 -0.009272 15 H 0.007521 -0.000063 0.002318 16 H -0.008118 -0.000002 -0.000077 17 H -0.004806 -0.000017 0.000161 18 H -0.031840 0.000080 0.000772 19 H 0.571229 -0.000090 -0.000058 20 H -0.000090 0.559593 -0.031315 21 H -0.000058 -0.031315 0.580790 Mulliken charges: 1 1 C -0.636814 2 Si 1.632105 3 C -0.722476 4 C -0.137970 5 C -0.216366 6 H 0.100795 7 H 0.113215 8 H 0.104884 9 H 0.100757 10 H 0.133119 11 H 0.113657 12 F -0.507800 13 C -0.527582 14 C -0.397683 15 H 0.117018 16 H 0.122025 17 H 0.120308 18 H 0.125736 19 H 0.128018 20 H 0.118920 21 H 0.116134 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401760 2 Si 1.632105 3 C -0.475700 4 C 0.067670 5 C -0.002357 12 F -0.507800 13 C -0.273828 14 C -0.038331 APT charges: 1 1 C -0.291557 2 Si 1.590230 3 C -0.290589 4 C 0.115874 5 C 0.116998 6 H -0.057818 7 H -0.039665 8 H -0.043285 9 H -0.053802 10 H -0.016505 11 H -0.003337 12 F -0.713394 13 C -0.273299 14 C 0.085209 15 H -0.014433 16 H -0.033175 17 H -0.014768 18 H -0.021524 19 H -0.022567 20 H -0.010584 21 H -0.008008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310150 2 Si 1.590230 3 C -0.310431 4 C 0.018787 5 C 0.019514 12 F -0.713394 13 C -0.317391 14 C 0.022834 Electronic spatial extent (au): = 1261.2136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1598 Y= -1.8826 Z= 0.2158 Tot= 1.9017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2546 YY= -63.2886 ZZ= -57.1709 XY= 0.8986 XZ= -0.1754 YZ= 0.5825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6501 YY= -4.3839 ZZ= 1.7338 XY= 0.8986 XZ= -0.1754 YZ= 0.5825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6078 YYY= 2.6491 ZZZ= -1.9666 XYY= 1.7713 XXY= 7.1078 XXZ= -1.6660 XZZ= -2.3519 YZZ= 6.5586 YYZ= 1.9265 XYZ= -1.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4322 YYYY= -476.9258 ZZZZ= -333.2246 XXXY= -3.1874 XXXZ= -3.0966 YYYX= -1.4225 YYYZ= 0.1778 ZZZX= 1.0077 ZZZY= -3.3687 XXYY= -232.4453 XXZZ= -211.1317 YYZZ= -123.7991 XXYZ= -2.3649 YYXZ= 1.2644 ZZXY= -1.3214 N-N= 4.865806738315D+02 E-N=-2.449463441560D+03 KE= 6.240370670182D+02 Exact polarizability: 102.757 -1.183 85.440 0.204 0.963 86.931 Approx polarizability: 131.165 -1.752 123.909 0.024 -0.077 124.118 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 0.000546295 0.000047290 -0.000526889 2 14 -0.000156244 -0.000761808 0.000360033 3 6 -0.000154061 0.000423961 -0.000426183 4 6 -0.000205011 -0.000129829 0.000553833 5 6 -0.000207697 -0.000229527 0.000410013 6 1 0.000062793 0.000100061 0.000067054 7 1 -0.000086056 -0.000013870 -0.000109666 8 1 0.000056530 -0.000072511 -0.000105083 9 1 0.000036399 0.000150584 0.000087733 10 1 0.000013480 -0.000014694 -0.000078618 11 1 -0.000019796 -0.000007243 0.000007455 12 9 0.000046435 0.000483450 -0.000094708 13 6 -0.000008791 -0.000038507 -0.000041121 14 6 -0.000000107 0.000046375 -0.000070579 15 1 0.000014801 0.000052886 0.000008509 16 1 0.000004462 -0.000010644 0.000023575 17 1 0.000003653 -0.000029247 0.000017416 18 1 0.000004563 -0.000026271 0.000013596 19 1 0.000035156 0.000053633 0.000002992 20 1 0.000013849 -0.000021340 -0.000014548 21 1 -0.000000651 -0.000002749 -0.000084814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761808 RMS 0.000206902 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 486.5775817631 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000034 0.000032 -0.000038 Rot= 1.000000 0.000003 -0.000007 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034458306 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63254559D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10967 -24.64757 -10.17177 -10.17081 -10.17079 Alpha occ. eigenvalues -- -10.16107 -10.15271 -10.15263 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16433 -0.80780 -0.76302 Alpha occ. eigenvalues -- -0.71204 -0.65129 -0.62401 -0.57002 -0.51290 Alpha occ. eigenvalues -- -0.47215 -0.46862 -0.45093 -0.43872 -0.43119 Alpha occ. eigenvalues -- -0.42191 -0.41140 -0.37850 -0.37634 -0.36803 Alpha occ. eigenvalues -- -0.35928 -0.35473 -0.34042 -0.33046 -0.28904 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00844 0.00789 0.01414 0.01734 0.02554 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04938 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06872 0.07180 0.07506 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09894 0.10221 0.10441 0.10900 0.12178 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13105 0.13629 0.14206 Alpha virt. eigenvalues -- 0.14391 0.14938 0.15250 0.16144 0.17428 Alpha virt. eigenvalues -- 0.17590 0.18216 0.19573 0.20323 0.20780 Alpha virt. eigenvalues -- 0.21180 0.21910 0.22980 0.23750 0.24763 Alpha virt. eigenvalues -- 0.25470 0.26352 0.27778 0.28767 0.29169 Alpha virt. eigenvalues -- 0.29828 0.30372 0.31743 0.33198 0.34116 Alpha virt. eigenvalues -- 0.34246 0.34805 0.35672 0.36657 0.38200 Alpha virt. eigenvalues -- 0.38777 0.39361 0.41719 0.42023 0.43345 Alpha virt. eigenvalues -- 0.44559 0.46481 0.46960 0.47247 0.48654 Alpha virt. eigenvalues -- 0.52110 0.53038 0.53793 0.54467 0.55819 Alpha virt. eigenvalues -- 0.56757 0.57608 0.59145 0.60154 0.61164 Alpha virt. eigenvalues -- 0.62008 0.62489 0.63772 0.64069 0.65540 Alpha virt. eigenvalues -- 0.66372 0.67395 0.67772 0.70184 0.71176 Alpha virt. eigenvalues -- 0.71521 0.72956 0.73699 0.74210 0.74959 Alpha virt. eigenvalues -- 0.75095 0.75310 0.77340 0.78793 0.81028 Alpha virt. eigenvalues -- 0.82262 0.84559 0.87355 0.89111 0.90727 Alpha virt. eigenvalues -- 0.91412 0.93597 0.95321 0.96970 1.01129 Alpha virt. eigenvalues -- 1.02401 1.04583 1.05712 1.07059 1.09968 Alpha virt. eigenvalues -- 1.12153 1.14514 1.17287 1.18966 1.20840 Alpha virt. eigenvalues -- 1.23260 1.23724 1.25501 1.27674 1.29229 Alpha virt. eigenvalues -- 1.30119 1.31255 1.31635 1.34070 1.38579 Alpha virt. eigenvalues -- 1.38842 1.39729 1.39999 1.41736 1.45651 Alpha virt. eigenvalues -- 1.47308 1.48591 1.49204 1.50197 1.52308 Alpha virt. eigenvalues -- 1.58025 1.66657 1.67339 1.69506 1.70856 Alpha virt. eigenvalues -- 1.72879 1.76214 1.79964 1.81806 1.83379 Alpha virt. eigenvalues -- 1.84391 1.85668 1.86225 1.88320 1.89891 Alpha virt. eigenvalues -- 1.92627 1.94728 1.96187 1.99030 2.01783 Alpha virt. eigenvalues -- 2.04193 2.07677 2.09417 2.13586 2.14763 Alpha virt. eigenvalues -- 2.16231 2.17671 2.21147 2.22225 2.23648 Alpha virt. eigenvalues -- 2.25193 2.26048 2.26547 2.28139 2.30209 Alpha virt. eigenvalues -- 2.32146 2.33036 2.35832 2.36218 2.37929 Alpha virt. eigenvalues -- 2.40351 2.41746 2.44517 2.44935 2.46976 Alpha virt. eigenvalues -- 2.52272 2.55801 2.56892 2.61366 2.64114 Alpha virt. eigenvalues -- 2.72547 2.74201 2.74769 2.77043 2.78291 Alpha virt. eigenvalues -- 2.80583 2.81628 2.82770 2.83672 2.85129 Alpha virt. eigenvalues -- 2.86524 2.89613 2.91891 2.99914 3.02756 Alpha virt. eigenvalues -- 3.11938 3.19966 3.21985 3.23092 3.25877 Alpha virt. eigenvalues -- 3.27580 3.28617 3.32028 3.34392 3.38591 Alpha virt. eigenvalues -- 3.38814 3.41031 3.44260 3.45034 3.45800 Alpha virt. eigenvalues -- 3.49091 3.51594 3.53057 3.55035 3.55910 Alpha virt. eigenvalues -- 3.56919 3.59741 3.61059 3.62620 3.63788 Alpha virt. eigenvalues -- 3.64892 3.66596 3.68794 3.74392 3.75852 Alpha virt. eigenvalues -- 3.79413 3.81489 3.86294 3.89822 3.92617 Alpha virt. eigenvalues -- 4.18848 4.19522 4.21259 4.22510 4.23410 Alpha virt. eigenvalues -- 4.27882 4.31340 4.39693 4.41915 4.42384 Alpha virt. eigenvalues -- 4.46392 5.98015 6.39863 6.43035 6.48897 Alpha virt. eigenvalues -- 9.10164 9.10430 9.22905 9.28039 9.46666 Alpha virt. eigenvalues -- 11.54146 11.68290 11.73825 23.84976 23.89962 Alpha virt. eigenvalues -- 23.96665 23.99138 24.01636 24.05147 66.89884 Alpha virt. eigenvalues -- 141.47692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567146 0.298475 0.093333 -0.119620 0.137381 -0.027119 2 Si 0.298475 11.496902 0.258779 -0.067928 -0.130428 -0.003188 3 C 0.093333 0.258779 5.708419 0.047651 -0.023501 0.011671 4 C -0.119620 -0.067928 0.047651 5.392850 0.109450 -0.037365 5 C 0.137381 -0.130428 -0.023501 0.109450 5.467304 0.412219 6 H -0.027119 -0.003188 0.011671 -0.037365 0.412219 0.606246 7 H -0.058723 0.025383 -0.015729 -0.032803 0.417767 -0.039900 8 H -0.000659 0.023669 -0.075616 0.468403 -0.076362 -0.008108 9 H 0.013518 0.002233 -0.018140 0.386513 -0.027539 -0.000992 10 H -0.010107 -0.016097 0.392673 -0.039763 0.015162 -0.000181 11 H -0.005442 -0.024179 0.394971 -0.029561 0.016742 -0.000179 12 F 0.034453 0.308782 0.027284 -0.020882 -0.021211 -0.000085 13 C -0.042753 0.287837 -0.027605 0.029727 -0.034214 -0.001347 14 C -0.020088 -0.043707 -0.017626 0.021740 0.033823 0.000589 15 H -0.002769 0.006714 -0.002707 -0.001692 -0.000426 0.000026 16 H 0.001406 -0.002525 0.000436 0.001054 -0.000644 -0.000002 17 H -0.002128 0.006474 0.000546 -0.004272 0.000598 0.000003 18 H -0.008898 -0.022905 -0.000550 -0.000533 0.000985 -0.000000 19 H 0.001349 -0.008239 -0.013273 -0.000761 -0.000754 0.000010 20 H 0.390776 -0.046183 -0.003144 0.014665 0.005835 -0.001870 21 H 0.397662 0.019567 -0.016327 0.021404 -0.086163 -0.011247 7 8 9 10 11 12 1 C -0.058723 -0.000659 0.013518 -0.010107 -0.005442 0.034453 2 Si 0.025383 0.023669 0.002233 -0.016097 -0.024179 0.308782 3 C -0.015729 -0.075616 -0.018140 0.392673 0.394971 0.027284 4 C -0.032803 0.468403 0.386513 -0.039763 -0.029561 -0.020882 5 C 0.417767 -0.076362 -0.027539 0.015162 0.016742 -0.021211 6 H -0.039900 -0.008108 -0.000992 -0.000181 -0.000179 -0.000085 7 H 0.592839 0.007955 -0.008312 0.000922 -0.000211 -0.000996 8 H 0.007955 0.599849 -0.039777 0.007375 -0.010792 -0.000141 9 H -0.008312 -0.039777 0.605092 -0.011762 -0.000546 -0.000024 10 H 0.000922 0.007375 -0.011762 0.561346 -0.030176 -0.002453 11 H -0.000211 -0.010792 -0.000546 -0.030176 0.572512 0.000764 12 F -0.000996 -0.000141 -0.000024 -0.002453 0.000764 9.230496 13 C 0.000013 -0.000920 -0.000664 -0.002990 0.007303 -0.063471 14 C -0.000457 -0.000259 -0.000059 0.003391 -0.006285 0.014852 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000007 0.000145 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000400 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000983 20 H -0.009031 -0.000134 -0.000198 -0.000027 0.000028 -0.001218 21 H 0.007879 0.000609 -0.000098 -0.000172 -0.000107 0.000806 13 14 15 16 17 18 1 C -0.042753 -0.020088 -0.002769 0.001406 -0.002128 -0.008898 2 Si 0.287837 -0.043707 0.006714 -0.002525 0.006474 -0.022905 3 C -0.027605 -0.017626 -0.002707 0.000436 0.000546 -0.000550 4 C 0.029727 0.021740 -0.001692 0.001054 -0.004272 -0.000533 5 C -0.034214 0.033823 -0.000426 -0.000644 0.000598 0.000985 6 H -0.001347 0.000589 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000457 0.000005 0.000000 0.000007 0.000010 8 H -0.000920 -0.000259 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000664 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002990 0.003391 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007303 -0.006285 0.000118 -0.000101 0.000876 -0.000055 12 F -0.063471 0.014852 -0.000052 -0.000152 -0.000047 -0.000400 13 C 5.910451 -0.213061 -0.056987 -0.007549 -0.063250 0.408327 14 C -0.213061 5.461862 0.426754 0.384163 0.430440 -0.037868 15 H -0.056987 0.426754 0.575546 -0.031026 -0.034848 -0.005499 16 H -0.007549 0.384163 -0.031026 0.579807 -0.031257 -0.007514 17 H -0.063250 0.430440 -0.034848 -0.031257 0.573342 0.007671 18 H 0.408327 -0.037868 -0.005499 -0.007514 0.007671 0.572246 19 H 0.393454 -0.035423 0.007518 -0.008080 -0.004773 -0.031798 20 H -0.000875 0.004179 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006364 -0.009409 0.002357 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001349 0.390776 0.397662 2 Si -0.008239 -0.046183 0.019567 3 C -0.013273 -0.003144 -0.016327 4 C -0.000761 0.014665 0.021404 5 C -0.000754 0.005835 -0.086163 6 H 0.000010 -0.001870 -0.011247 7 H 0.000005 -0.009031 0.007879 8 H 0.000038 -0.000134 0.000609 9 H -0.000004 -0.000198 -0.000098 10 H 0.000087 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000107 12 F 0.000983 -0.001218 0.000806 13 C 0.393454 -0.000875 0.006364 14 C -0.035423 0.004179 -0.009409 15 H 0.007518 -0.000064 0.002357 16 H -0.008080 -0.000002 -0.000077 17 H -0.004773 -0.000017 0.000161 18 H -0.031798 0.000079 0.000774 19 H 0.570871 -0.000091 -0.000057 20 H -0.000091 0.559563 -0.031287 21 H -0.000057 -0.031287 0.581062 Mulliken charges: 1 1 C -0.637195 2 Si 1.630564 3 C -0.721546 4 C -0.138275 5 C -0.216025 6 H 0.100819 7 H 0.113375 8 H 0.104766 9 H 0.100721 10 H 0.132850 11 H 0.113602 12 F -0.507286 13 C -0.527792 14 C -0.397550 15 H 0.117103 16 H 0.122070 17 H 0.120301 18 H 0.125962 19 H 0.128219 20 H 0.119017 21 H 0.116300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401878 2 Si 1.630564 3 C -0.475094 4 C 0.067213 5 C -0.001831 12 F -0.507286 13 C -0.273611 14 C -0.038076 APT charges: 1 1 C -0.291303 2 Si 1.589858 3 C -0.290823 4 C 0.116131 5 C 0.116696 6 H -0.057477 7 H -0.039634 8 H -0.043252 9 H -0.054117 10 H -0.016142 11 H -0.003295 12 F -0.713844 13 C -0.273416 14 C 0.085197 15 H -0.014418 16 H -0.033096 17 H -0.014672 18 H -0.021325 19 H -0.022289 20 H -0.010505 21 H -0.008272 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310080 2 Si 1.589858 3 C -0.310260 4 C 0.018761 5 C 0.019585 12 F -0.713844 13 C -0.317031 14 C 0.023011 Electronic spatial extent (au): = 1261.1529 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1634 Y= -1.8970 Z= 0.2235 Tot= 1.9171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2299 YY= -63.3261 ZZ= -57.1656 XY= 0.9087 XZ= -0.1706 YZ= 0.5841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6773 YY= -4.4189 ZZ= 1.7416 XY= 0.9087 XZ= -0.1706 YZ= 0.5841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6156 YYY= 2.5316 ZZZ= -1.9397 XYY= 1.7445 XXY= 7.1094 XXZ= -1.6116 XZZ= -2.3401 YZZ= 6.5760 YYZ= 1.9300 XYZ= -1.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0600 YYYY= -477.1282 ZZZZ= -333.1065 XXXY= -3.1592 XXXZ= -3.0820 YYYX= -1.3691 YYYZ= 0.2984 ZZZX= 0.9829 ZZZY= -3.3262 XXYY= -232.4824 XXZZ= -211.0205 YYZZ= -123.8420 XXYZ= -2.4543 YYXZ= 1.2679 ZZXY= -1.2877 N-N= 4.865775817631D+02 E-N=-2.449459378210D+03 KE= 6.240378502758D+02 Exact polarizability: 102.744 -1.176 85.440 0.219 0.947 86.911 Approx polarizability: 131.161 -1.732 123.901 0.065 -0.107 124.090 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 -0.000550989 -0.000048002 0.000531112 2 14 0.000156467 0.000758366 -0.000358274 3 6 0.000151374 -0.000419290 0.000424298 4 6 0.000208931 0.000124262 -0.000556216 5 6 0.000216000 0.000228480 -0.000410360 6 1 -0.000064599 -0.000100211 -0.000070369 7 1 0.000084724 0.000009347 0.000112679 8 1 -0.000053973 0.000077339 0.000100406 9 1 -0.000040933 -0.000148230 -0.000086998 10 1 -0.000013930 0.000018074 0.000080479 11 1 0.000019976 0.000011734 -0.000007890 12 9 -0.000046196 -0.000479790 0.000099448 13 6 0.000008454 0.000039197 0.000041726 14 6 0.000000038 -0.000047023 0.000068886 15 1 -0.000014969 -0.000054717 -0.000011537 16 1 -0.000004307 0.000010575 -0.000025737 17 1 -0.000003828 0.000030851 -0.000020070 18 1 -0.000004397 0.000024680 -0.000011653 19 1 -0.000034870 -0.000051961 -0.000000646 20 1 -0.000013807 0.000017022 0.000016701 21 1 0.000000837 -0.000000703 0.000084013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758366 RMS 0.000206938 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 486.5714816471 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000074 -0.000038 -0.000013 Rot= 1.000000 -0.000011 0.000006 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) = -626.034457527 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 0.62970022D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10963 -24.64783 -10.17170 -10.17085 -10.17074 Alpha occ. eigenvalues -- -10.16098 -10.15278 -10.15250 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16477 -0.80767 -0.76291 Alpha occ. eigenvalues -- -0.71202 -0.65117 -0.62392 -0.56994 -0.51308 Alpha occ. eigenvalues -- -0.47223 -0.46862 -0.45084 -0.43872 -0.43125 Alpha occ. eigenvalues -- -0.42217 -0.41152 -0.37845 -0.37623 -0.36805 Alpha occ. eigenvalues -- -0.35920 -0.35467 -0.34026 -0.33061 -0.28888 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01734 0.02552 Alpha virt. eigenvalues -- 0.03857 0.04255 0.04939 0.05364 0.05669 Alpha virt. eigenvalues -- 0.06878 0.07182 0.07507 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10446 0.10902 0.12183 Alpha virt. eigenvalues -- 0.12250 0.12924 0.13104 0.13632 0.14208 Alpha virt. eigenvalues -- 0.14397 0.14938 0.15253 0.16151 0.17420 Alpha virt. eigenvalues -- 0.17596 0.18212 0.19567 0.20350 0.20780 Alpha virt. eigenvalues -- 0.21163 0.21918 0.22982 0.23777 0.24725 Alpha virt. eigenvalues -- 0.25464 0.26370 0.27776 0.28772 0.29162 Alpha virt. eigenvalues -- 0.29847 0.30386 0.31749 0.33193 0.34118 Alpha virt. eigenvalues -- 0.34221 0.34815 0.35663 0.36663 0.38217 Alpha virt. eigenvalues -- 0.38776 0.39362 0.41736 0.42023 0.43331 Alpha virt. eigenvalues -- 0.44565 0.46488 0.46955 0.47255 0.48674 Alpha virt. eigenvalues -- 0.52117 0.53042 0.53788 0.54471 0.55790 Alpha virt. eigenvalues -- 0.56763 0.57611 0.59137 0.60143 0.61164 Alpha virt. eigenvalues -- 0.62013 0.62498 0.63778 0.64071 0.65551 Alpha virt. eigenvalues -- 0.66381 0.67395 0.67781 0.70188 0.71183 Alpha virt. eigenvalues -- 0.71525 0.72965 0.73692 0.74219 0.74970 Alpha virt. eigenvalues -- 0.75050 0.75284 0.77358 0.78778 0.81041 Alpha virt. eigenvalues -- 0.82273 0.84556 0.87301 0.89097 0.90704 Alpha virt. eigenvalues -- 0.91409 0.93654 0.95334 0.96980 1.01151 Alpha virt. eigenvalues -- 1.02390 1.04601 1.05724 1.07115 1.09972 Alpha virt. eigenvalues -- 1.12094 1.14497 1.17250 1.18952 1.20848 Alpha virt. eigenvalues -- 1.23253 1.23713 1.25510 1.27673 1.29219 Alpha virt. eigenvalues -- 1.30117 1.31269 1.31622 1.34056 1.38602 Alpha virt. eigenvalues -- 1.38845 1.39765 1.40007 1.41726 1.45668 Alpha virt. eigenvalues -- 1.47310 1.48571 1.49185 1.50203 1.52281 Alpha virt. eigenvalues -- 1.58020 1.66676 1.67328 1.69495 1.70890 Alpha virt. eigenvalues -- 1.72908 1.76213 1.80047 1.81832 1.83332 Alpha virt. eigenvalues -- 1.84401 1.85628 1.86217 1.88281 1.89839 Alpha virt. eigenvalues -- 1.92605 1.94807 1.96217 1.99001 2.01743 Alpha virt. eigenvalues -- 2.04172 2.07591 2.09448 2.13573 2.14753 Alpha virt. eigenvalues -- 2.16225 2.17674 2.21136 2.22239 2.23636 Alpha virt. eigenvalues -- 2.25205 2.26014 2.26526 2.28189 2.30186 Alpha virt. eigenvalues -- 2.32145 2.33036 2.35847 2.36198 2.37926 Alpha virt. eigenvalues -- 2.40366 2.41749 2.44572 2.44939 2.46962 Alpha virt. eigenvalues -- 2.52202 2.55812 2.56898 2.61343 2.64137 Alpha virt. eigenvalues -- 2.72551 2.74198 2.74734 2.77000 2.78333 Alpha virt. eigenvalues -- 2.80591 2.81563 2.82772 2.83660 2.85164 Alpha virt. eigenvalues -- 2.86594 2.89681 2.91882 2.99924 3.02794 Alpha virt. eigenvalues -- 3.11937 3.20008 3.21950 3.23078 3.25842 Alpha virt. eigenvalues -- 3.27483 3.28557 3.32024 3.34375 3.38617 Alpha virt. eigenvalues -- 3.38830 3.41067 3.44283 3.45005 3.45742 Alpha virt. eigenvalues -- 3.49112 3.51554 3.53075 3.55032 3.55896 Alpha virt. eigenvalues -- 3.56960 3.59746 3.61089 3.62673 3.63856 Alpha virt. eigenvalues -- 3.64894 3.66643 3.68763 3.74445 3.75902 Alpha virt. eigenvalues -- 3.79418 3.81401 3.86288 3.89788 3.92684 Alpha virt. eigenvalues -- 4.18822 4.19497 4.21287 4.22520 4.23416 Alpha virt. eigenvalues -- 4.27956 4.31388 4.39693 4.41832 4.42491 Alpha virt. eigenvalues -- 4.46255 5.97975 6.39848 6.43017 6.48866 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22897 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54150 11.68312 11.73876 23.84965 23.89971 Alpha virt. eigenvalues -- 23.96685 23.99081 24.01629 24.05137 66.89886 Alpha virt. eigenvalues -- 141.47676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564488 0.298705 0.093100 -0.119859 0.139292 -0.027567 2 Si 0.298705 11.496486 0.259410 -0.068450 -0.130529 -0.003075 3 C 0.093100 0.259410 5.707133 0.046821 -0.022964 0.011614 4 C -0.119859 -0.068450 0.046821 5.392479 0.111800 -0.037236 5 C 0.139292 -0.130529 -0.022964 0.111800 5.462622 0.412245 6 H -0.027567 -0.003075 0.011614 -0.037236 0.412245 0.606620 7 H -0.057868 0.025202 -0.015483 -0.032679 0.417314 -0.039834 8 H -0.000704 0.023559 -0.075446 0.468124 -0.075970 -0.008243 9 H 0.013340 0.002336 -0.018322 0.386461 -0.027312 -0.000965 10 H -0.010191 -0.015925 0.392825 -0.039960 0.015119 -0.000182 11 H -0.005469 -0.024215 0.394770 -0.029279 0.016641 -0.000181 12 F 0.034612 0.308529 0.027562 -0.021060 -0.021165 -0.000086 13 C -0.043123 0.287892 -0.027378 0.029671 -0.034294 -0.001341 14 C -0.020115 -0.043729 -0.017726 0.021963 0.033726 0.000576 15 H -0.002634 0.006612 -0.002643 -0.001700 -0.000420 0.000027 16 H 0.001396 -0.002504 0.000435 0.001050 -0.000642 -0.000002 17 H -0.002198 0.006499 0.000483 -0.004249 0.000598 0.000003 18 H -0.008973 -0.022746 -0.000590 -0.000525 0.000978 -0.000000 19 H 0.001422 -0.008386 -0.013217 -0.000742 -0.000771 0.000011 20 H 0.390672 -0.046057 -0.003241 0.014588 0.005956 -0.001826 21 H 0.398023 0.019497 -0.016309 0.021239 -0.085805 -0.011354 7 8 9 10 11 12 1 C -0.057868 -0.000704 0.013340 -0.010191 -0.005469 0.034612 2 Si 0.025202 0.023559 0.002336 -0.015925 -0.024215 0.308529 3 C -0.015483 -0.075446 -0.018322 0.392825 0.394770 0.027562 4 C -0.032679 0.468124 0.386461 -0.039960 -0.029279 -0.021060 5 C 0.417314 -0.075970 -0.027312 0.015119 0.016641 -0.021165 6 H -0.039834 -0.008243 -0.000965 -0.000182 -0.000181 -0.000086 7 H 0.592355 0.007907 -0.008263 0.000917 -0.000211 -0.000985 8 H 0.007907 0.599851 -0.039789 0.007406 -0.010750 -0.000141 9 H -0.008263 -0.039789 0.605254 -0.011879 -0.000541 -0.000025 10 H 0.000917 0.007406 -0.011879 0.561754 -0.030200 -0.002465 11 H -0.000211 -0.010750 -0.000541 -0.030200 0.572658 0.000766 12 F -0.000985 -0.000141 -0.000025 -0.002465 0.000766 9.230683 13 C 0.000016 -0.000919 -0.000664 -0.003014 0.007380 -0.063505 14 C -0.000449 -0.000242 -0.000061 0.003384 -0.006357 0.014803 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000408 19 H 0.000005 0.000038 -0.000004 0.000086 0.000710 0.000988 20 H -0.008995 -0.000133 -0.000196 -0.000026 0.000029 -0.001217 21 H 0.007808 0.000591 -0.000094 -0.000170 -0.000104 0.000796 13 14 15 16 17 18 1 C -0.043123 -0.020115 -0.002634 0.001396 -0.002198 -0.008973 2 Si 0.287892 -0.043729 0.006612 -0.002504 0.006499 -0.022746 3 C -0.027378 -0.017726 -0.002643 0.000435 0.000483 -0.000590 4 C 0.029671 0.021963 -0.001700 0.001050 -0.004249 -0.000525 5 C -0.034294 0.033726 -0.000420 -0.000642 0.000598 0.000978 6 H -0.001341 0.000576 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000016 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000919 -0.000242 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000664 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003384 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007380 -0.006357 0.000118 -0.000100 0.000885 -0.000055 12 F -0.063505 0.014803 -0.000051 -0.000153 -0.000047 -0.000408 13 C 5.911239 -0.213270 -0.056986 -0.007531 -0.063269 0.408106 14 C -0.213270 5.461899 0.426844 0.384119 0.430419 -0.037719 15 H -0.056986 0.426844 0.575410 -0.031021 -0.034850 -0.005459 16 H -0.007531 0.384119 -0.031021 0.579902 -0.031278 -0.007506 17 H -0.063269 0.430419 -0.034850 -0.031278 0.573501 0.007676 18 H 0.408106 -0.037719 -0.005459 -0.007506 0.007676 0.572358 19 H 0.393503 -0.035502 0.007517 -0.008114 -0.004807 -0.031810 20 H -0.000906 0.004178 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006404 -0.009292 0.002302 -0.000077 0.000163 0.000770 19 20 21 1 C 0.001422 0.390672 0.398023 2 Si -0.008386 -0.046057 0.019497 3 C -0.013217 -0.003241 -0.016309 4 C -0.000742 0.014588 0.021239 5 C -0.000771 0.005956 -0.085805 6 H 0.000011 -0.001826 -0.011354 7 H 0.000005 -0.008995 0.007808 8 H 0.000038 -0.000133 0.000591 9 H -0.000004 -0.000196 -0.000094 10 H 0.000086 -0.000026 -0.000170 11 H 0.000710 0.000029 -0.000104 12 F 0.000988 -0.001217 0.000796 13 C 0.393503 -0.000906 0.006404 14 C -0.035502 0.004178 -0.009292 15 H 0.007517 -0.000064 0.002302 16 H -0.008114 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000163 18 H -0.031810 0.000080 0.000770 19 H 0.571079 -0.000091 -0.000059 20 H -0.000091 0.559633 -0.031323 21 H -0.000059 -0.031323 0.580864 Mulliken charges: 1 1 C -0.636348 2 Si 1.630890 3 C -0.720834 4 C -0.138456 5 C -0.216419 6 H 0.100798 7 H 0.113222 8 H 0.104758 9 H 0.100687 10 H 0.132600 11 H 0.113506 12 F -0.507431 13 C -0.528012 14 C -0.397448 15 H 0.117064 16 H 0.122035 17 H 0.120309 18 H 0.125847 19 H 0.128143 20 H 0.118959 21 H 0.116130 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401259 2 Si 1.630890 3 C -0.474729 4 C 0.066989 5 C -0.002399 12 F -0.507431 13 C -0.274022 14 C -0.038040 APT charges: 1 1 C -0.291515 2 Si 1.590195 3 C -0.290671 4 C 0.115961 5 C 0.116817 6 H -0.057791 7 H -0.039517 8 H -0.043137 9 H -0.054121 10 H -0.016214 11 H -0.003451 12 F -0.713647 13 C -0.273431 14 C 0.085248 15 H -0.014385 16 H -0.033147 17 H -0.014764 18 H -0.021439 19 H -0.022437 20 H -0.010653 21 H -0.007901 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310068 2 Si 1.590195 3 C -0.310336 4 C 0.018704 5 C 0.019508 12 F -0.713647 13 C -0.317307 14 C 0.022953 Electronic spatial extent (au): = 1261.2076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1607 Y= -1.8897 Z= 0.2215 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3043 ZZ= -57.1682 XY= 0.9055 XZ= -0.1744 YZ= 0.5798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6626 YY= -4.3994 ZZ= 1.7367 XY= 0.9055 XZ= -0.1744 YZ= 0.5798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6266 YYY= 2.5844 ZZZ= -1.9511 XYY= 1.7564 XXY= 7.1372 XXZ= -1.6713 XZZ= -2.3481 YZZ= 6.5636 YYZ= 1.9591 XYZ= -1.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3149 YYYY= -476.9712 ZZZZ= -333.1835 XXXY= -3.0535 XXXZ= -3.1248 YYYX= -1.4315 YYYZ= 0.2179 ZZZX= 0.9697 ZZZY= -3.3813 XXYY= -232.4905 XXZZ= -211.0966 YYZZ= -123.8329 XXYZ= -2.4304 YYXZ= 1.2941 ZZXY= -1.3057 N-N= 4.865714816471D+02 E-N=-2.449447237384D+03 KE= 6.240376489951D+02 Exact polarizability: 102.749 -1.183 85.436 0.213 0.956 86.928 Approx polarizability: 131.159 -1.752 123.888 0.048 -0.089 124.117 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 0.000009219 0.000229467 -0.000016219 2 14 0.000063819 -0.000088429 -0.000160411 3 6 -0.000182617 -0.000082030 0.000062883 4 6 0.000504469 0.000282275 -0.000069537 5 6 -0.000015711 -0.000560550 0.000099002 6 1 0.000150661 0.000091250 -0.000012791 7 1 -0.000177909 0.000054892 -0.000030447 8 1 -0.000157413 0.000110256 0.000009702 9 1 0.000019675 -0.000178745 0.000022481 10 1 -0.000221447 0.000146639 0.000044460 11 1 0.000101458 -0.000085181 -0.000010590 12 9 0.000000661 0.000038885 0.000082645 13 6 -0.000008840 0.000015219 0.000026591 14 6 -0.000010501 -0.000020618 -0.000087805 15 1 0.000007506 0.000046336 0.000010188 16 1 0.000001193 -0.000005332 0.000027586 17 1 -0.000003128 -0.000043017 0.000018576 18 1 -0.000029224 -0.000033728 0.000008111 19 1 0.000032263 0.000040205 0.000000430 20 1 0.000137305 -0.000045527 0.000037386 21 1 -0.000221437 0.000087735 -0.000062241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560550 RMS 0.000134242 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 486.5866203058 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000074 0.000038 0.000013 Rot= 1.000000 0.000011 -0.000006 -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) = -626.034457511 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 0.62970749D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.37D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64782 -10.17177 -10.17087 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15279 -10.15261 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16474 -0.80773 -0.76292 Alpha occ. eigenvalues -- -0.71196 -0.65132 -0.62396 -0.57012 -0.51305 Alpha occ. eigenvalues -- -0.47209 -0.46858 -0.45086 -0.43866 -0.43139 Alpha occ. eigenvalues -- -0.42215 -0.41154 -0.37841 -0.37627 -0.36818 Alpha occ. eigenvalues -- -0.35923 -0.35477 -0.34050 -0.33027 -0.28903 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01737 0.02566 Alpha virt. eigenvalues -- 0.03854 0.04263 0.04939 0.05358 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07180 0.07510 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10446 0.10894 0.12180 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13107 0.13627 0.14211 Alpha virt. eigenvalues -- 0.14385 0.14943 0.15257 0.16141 0.17428 Alpha virt. eigenvalues -- 0.17597 0.18218 0.19563 0.20320 0.20776 Alpha virt. eigenvalues -- 0.21201 0.21913 0.22976 0.23755 0.24752 Alpha virt. eigenvalues -- 0.25462 0.26340 0.27780 0.28759 0.29158 Alpha virt. eigenvalues -- 0.29800 0.30369 0.31733 0.33217 0.34109 Alpha virt. eigenvalues -- 0.34256 0.34826 0.35668 0.36657 0.38177 Alpha virt. eigenvalues -- 0.38776 0.39369 0.41729 0.42023 0.43343 Alpha virt. eigenvalues -- 0.44569 0.46482 0.46948 0.47229 0.48648 Alpha virt. eigenvalues -- 0.52121 0.53037 0.53816 0.54476 0.55815 Alpha virt. eigenvalues -- 0.56755 0.57595 0.59135 0.60178 0.61170 Alpha virt. eigenvalues -- 0.62017 0.62493 0.63753 0.64070 0.65535 Alpha virt. eigenvalues -- 0.66362 0.67397 0.67775 0.70186 0.71172 Alpha virt. eigenvalues -- 0.71522 0.72964 0.73698 0.74209 0.74960 Alpha virt. eigenvalues -- 0.75152 0.75321 0.77346 0.78808 0.80999 Alpha virt. eigenvalues -- 0.82260 0.84561 0.87388 0.89153 0.90706 Alpha virt. eigenvalues -- 0.91378 0.93531 0.95358 0.96933 1.01101 Alpha virt. eigenvalues -- 1.02401 1.04550 1.05714 1.07040 1.09993 Alpha virt. eigenvalues -- 1.12143 1.14577 1.17318 1.18967 1.20865 Alpha virt. eigenvalues -- 1.23257 1.23729 1.25507 1.27676 1.29234 Alpha virt. eigenvalues -- 1.30094 1.31246 1.31616 1.34050 1.38562 Alpha virt. eigenvalues -- 1.38823 1.39715 1.39967 1.41715 1.45611 Alpha virt. eigenvalues -- 1.47299 1.48584 1.49193 1.50193 1.52324 Alpha virt. eigenvalues -- 1.58041 1.66647 1.67306 1.69538 1.70821 Alpha virt. eigenvalues -- 1.72887 1.76207 1.79823 1.81851 1.83332 Alpha virt. eigenvalues -- 1.84405 1.85641 1.86266 1.88332 1.89884 Alpha virt. eigenvalues -- 1.92647 1.94693 1.96196 1.99019 2.01805 Alpha virt. eigenvalues -- 2.04256 2.07685 2.09468 2.13570 2.14772 Alpha virt. eigenvalues -- 2.16222 2.17679 2.21132 2.22179 2.23687 Alpha virt. eigenvalues -- 2.25214 2.26083 2.26567 2.28071 2.30212 Alpha virt. eigenvalues -- 2.32138 2.33032 2.35843 2.36225 2.37939 Alpha virt. eigenvalues -- 2.40345 2.41706 2.44459 2.44938 2.46961 Alpha virt. eigenvalues -- 2.52297 2.55818 2.56818 2.61370 2.64108 Alpha virt. eigenvalues -- 2.72540 2.74271 2.74790 2.77052 2.78296 Alpha virt. eigenvalues -- 2.80615 2.81610 2.82766 2.83674 2.85092 Alpha virt. eigenvalues -- 2.86558 2.89594 2.91930 2.99974 3.02699 Alpha virt. eigenvalues -- 3.11898 3.19988 3.22020 3.23076 3.25840 Alpha virt. eigenvalues -- 3.27654 3.28715 3.32008 3.34379 3.38607 Alpha virt. eigenvalues -- 3.38829 3.41019 3.44241 3.45039 3.45879 Alpha virt. eigenvalues -- 3.49140 3.51541 3.53049 3.55028 3.55871 Alpha virt. eigenvalues -- 3.56942 3.59725 3.61059 3.62660 3.63833 Alpha virt. eigenvalues -- 3.64828 3.66561 3.68744 3.74271 3.75793 Alpha virt. eigenvalues -- 3.79439 3.81575 3.86314 3.89866 3.92576 Alpha virt. eigenvalues -- 4.18902 4.19508 4.21238 4.22513 4.23410 Alpha virt. eigenvalues -- 4.27815 4.31230 4.39624 4.41797 4.42380 Alpha virt. eigenvalues -- 4.46343 5.98052 6.39845 6.43015 6.48874 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22906 9.28029 9.46733 Alpha virt. eigenvalues -- 11.54143 11.68296 11.73862 23.84933 23.89956 Alpha virt. eigenvalues -- 23.96657 23.99131 24.01643 24.05170 66.89878 Alpha virt. eigenvalues -- 141.47738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567032 0.297364 0.093052 -0.119401 0.139123 -0.026865 2 Si 0.297364 11.496178 0.257902 -0.066030 -0.130204 -0.003221 3 C 0.093052 0.257902 5.713275 0.045839 -0.023860 0.011852 4 C -0.119401 -0.066030 0.045839 5.393590 0.108237 -0.037536 5 C 0.139123 -0.130204 -0.023860 0.108237 5.466357 0.412025 6 H -0.026865 -0.003221 0.011852 -0.037536 0.412025 0.606098 7 H -0.059023 0.025417 -0.015621 -0.033190 0.418124 -0.039878 8 H -0.000851 0.023669 -0.076220 0.468698 -0.076325 -0.008125 9 H 0.013405 0.002063 -0.017678 0.386747 -0.027605 -0.001015 10 H -0.010060 -0.016464 0.392490 -0.040132 0.015525 -0.000184 11 H -0.005354 -0.024332 0.394986 -0.029463 0.016748 -0.000180 12 F 0.034283 0.308905 0.027377 -0.020936 -0.021020 -0.000084 13 C -0.042432 0.286913 -0.028027 0.030264 -0.033914 -0.001346 14 C -0.019979 -0.043143 -0.017279 0.021106 0.033704 0.000590 15 H -0.002832 0.006790 -0.002758 -0.001653 -0.000439 0.000026 16 H 0.001417 -0.002560 0.000430 0.001065 -0.000643 -0.000002 17 H -0.002107 0.006425 0.000610 -0.004316 0.000601 0.000003 18 H -0.008877 -0.022880 -0.000534 -0.000520 0.000962 -0.000000 19 H 0.001346 -0.008145 -0.013323 -0.000727 -0.000777 0.000010 20 H 0.391268 -0.046012 -0.003119 0.014713 0.005192 -0.001863 21 H 0.397147 0.019599 -0.016210 0.021432 -0.085837 -0.011121 7 8 9 10 11 12 1 C -0.059023 -0.000851 0.013405 -0.010060 -0.005354 0.034283 2 Si 0.025417 0.023669 0.002063 -0.016464 -0.024332 0.308905 3 C -0.015621 -0.076220 -0.017678 0.392490 0.394986 0.027377 4 C -0.033190 0.468698 0.386747 -0.040132 -0.029463 -0.020936 5 C 0.418124 -0.076325 -0.027605 0.015525 0.016748 -0.021020 6 H -0.039878 -0.008125 -0.001015 -0.000184 -0.000180 -0.000084 7 H 0.592874 0.007994 -0.008156 0.000928 -0.000213 -0.001003 8 H 0.007994 0.600283 -0.039845 0.007421 -0.010835 -0.000140 9 H -0.008156 -0.039845 0.604515 -0.011626 -0.000603 -0.000025 10 H 0.000928 0.007421 -0.011626 0.561052 -0.030105 -0.002404 11 H -0.000213 -0.010835 -0.000603 -0.030105 0.572306 0.000759 12 F -0.001003 -0.000140 -0.000025 -0.002404 0.000759 9.230769 13 C -0.000012 -0.001049 -0.000656 -0.003028 0.007291 -0.063619 14 C -0.000450 -0.000179 -0.000054 0.003406 -0.006231 0.014860 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000868 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000385 19 H 0.000005 0.000039 -0.000004 0.000089 0.000719 0.000986 20 H -0.009039 -0.000134 -0.000195 -0.000029 0.000027 -0.001226 21 H 0.007852 0.000603 -0.000095 -0.000174 -0.000108 0.000807 13 14 15 16 17 18 1 C -0.042432 -0.019979 -0.002832 0.001417 -0.002107 -0.008877 2 Si 0.286913 -0.043143 0.006790 -0.002560 0.006425 -0.022880 3 C -0.028027 -0.017279 -0.002758 0.000430 0.000610 -0.000534 4 C 0.030264 0.021106 -0.001653 0.001065 -0.004316 -0.000520 5 C -0.033914 0.033704 -0.000439 -0.000643 0.000601 0.000962 6 H -0.001346 0.000590 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000012 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001049 -0.000179 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000656 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003028 0.003406 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007291 -0.006231 0.000119 -0.000100 0.000868 -0.000055 12 F -0.063619 0.014860 -0.000052 -0.000153 -0.000047 -0.000385 13 C 5.910298 -0.212737 -0.056902 -0.007618 -0.063260 0.408264 14 C -0.212737 5.461357 0.426638 0.384256 0.430476 -0.037800 15 H -0.056902 0.426638 0.575617 -0.031033 -0.034846 -0.005497 16 H -0.007618 0.384256 -0.031033 0.579825 -0.031260 -0.007513 17 H -0.063260 0.430476 -0.034846 -0.031260 0.573331 0.007669 18 H 0.408264 -0.037800 -0.005497 -0.007513 0.007669 0.572314 19 H 0.393515 -0.035539 0.007521 -0.008084 -0.004772 -0.031828 20 H -0.000886 0.004172 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006305 -0.009389 0.002372 -0.000078 0.000160 0.000776 19 20 21 1 C 0.001346 0.391268 0.397147 2 Si -0.008145 -0.046012 0.019599 3 C -0.013323 -0.003119 -0.016210 4 C -0.000727 0.014713 0.021432 5 C -0.000777 0.005192 -0.085837 6 H 0.000010 -0.001863 -0.011121 7 H 0.000005 -0.009039 0.007852 8 H 0.000039 -0.000134 0.000603 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000029 -0.000174 11 H 0.000719 0.000027 -0.000108 12 F 0.000986 -0.001226 0.000807 13 C 0.393515 -0.000886 0.006305 14 C -0.035539 0.004172 -0.009389 15 H 0.007521 -0.000063 0.002372 16 H -0.008084 -0.000002 -0.000078 17 H -0.004772 -0.000017 0.000160 18 H -0.031828 0.000080 0.000776 19 H 0.571021 -0.000090 -0.000057 20 H -0.000090 0.559524 -0.031279 21 H -0.000057 -0.031279 0.580990 Mulliken charges: 1 1 C -0.637657 2 Si 1.631765 3 C -0.723184 4 C -0.137789 5 C -0.215975 6 H 0.100815 7 H 0.113368 8 H 0.104892 9 H 0.100791 10 H 0.133371 11 H 0.113754 12 F -0.507650 13 C -0.527364 14 C -0.397784 15 H 0.117057 16 H 0.122060 17 H 0.120301 18 H 0.125851 19 H 0.128094 20 H 0.118977 21 H 0.116305 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402375 2 Si 1.631765 3 C -0.476059 4 C 0.067894 5 C -0.001791 12 F -0.507650 13 C -0.273418 14 C -0.038366 APT charges: 1 1 C -0.291345 2 Si 1.589894 3 C -0.290743 4 C 0.116041 5 C 0.116874 6 H -0.057503 7 H -0.039780 8 H -0.043400 9 H -0.053797 10 H -0.016433 11 H -0.003179 12 F -0.713591 13 C -0.273285 14 C 0.085157 15 H -0.014465 16 H -0.033124 17 H -0.014676 18 H -0.021411 19 H -0.022419 20 H -0.010435 21 H -0.008381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310161 2 Si 1.589894 3 C -0.310355 4 C 0.018845 5 C 0.019591 12 F -0.713591 13 C -0.317115 14 C 0.022892 Electronic spatial extent (au): = 1261.1591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1625 Y= -1.8899 Z= 0.2179 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2421 YY= -63.3105 ZZ= -57.1685 XY= 0.9017 XZ= -0.1716 YZ= 0.5868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6650 YY= -4.4035 ZZ= 1.7385 XY= 0.9017 XZ= -0.1716 YZ= 0.5868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5967 YYY= 2.5963 ZZZ= -1.9553 XYY= 1.7593 XXY= 7.0798 XXZ= -1.6063 XZZ= -2.3441 YZZ= 6.5710 YYZ= 1.8975 XYZ= -0.9964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1762 YYYY= -477.0828 ZZZZ= -333.1492 XXXY= -3.2934 XXXZ= -3.0541 YYYX= -1.3602 YYYZ= 0.2582 ZZZX= 1.0210 ZZZY= -3.3132 XXYY= -232.4371 XXZZ= -211.0559 YYZZ= -123.8085 XXYZ= -2.3888 YYXZ= 1.2384 ZZXY= -1.3035 N-N= 4.865866203058D+02 E-N=-2.449475206591D+03 KE= 6.240371977174D+02 Exact polarizability: 102.752 -1.175 85.444 0.210 0.955 86.914 Approx polarizability: 131.168 -1.732 123.922 0.041 -0.094 124.091 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 -0.000011781 -0.000234986 0.000022902 2 14 -0.000063539 0.000088217 0.000162178 3 6 0.000184082 0.000089465 -0.000068966 4 6 -0.000501951 -0.000286781 0.000066847 5 6 0.000021348 0.000560150 -0.000097089 6 1 -0.000152962 -0.000090229 0.000008237 7 1 0.000176225 -0.000060251 0.000033638 8 1 0.000160093 -0.000105142 -0.000014529 9 1 -0.000024275 0.000180790 -0.000021066 10 1 0.000217143 -0.000148415 -0.000039560 11 1 -0.000100271 0.000091361 0.000011024 12 9 -0.000000606 -0.000038411 -0.000077655 13 6 0.000008758 -0.000014653 -0.000025555 14 6 0.000010425 0.000020088 0.000085978 15 1 -0.000007587 -0.000048182 -0.000013115 16 1 -0.000001082 0.000005274 -0.000029778 17 1 0.000002939 0.000044593 -0.000021217 18 1 0.000029424 0.000032129 -0.000006260 19 1 -0.000032195 -0.000038384 0.000001605 20 1 -0.000137991 0.000038961 -0.000036608 21 1 0.000223801 -0.000085591 0.000058987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560150 RMS 0.000134506 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 486.5786793497 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000003 0.000003 -0.000073 Rot= 1.000000 0.000006 -0.000004 -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) = -626.034457221 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 0.63168613D+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= 6.63D+01 1.75D+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= 4.46D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64780 -10.17158 -10.17101 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15289 -10.15245 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16472 -0.80770 -0.76294 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62395 -0.57003 -0.51304 Alpha occ. eigenvalues -- -0.47218 -0.46860 -0.45085 -0.43867 -0.43135 Alpha occ. eigenvalues -- -0.42215 -0.41149 -0.37841 -0.37623 -0.36820 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34037 -0.33043 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03857 0.04256 0.04940 0.05360 0.05670 Alpha virt. eigenvalues -- 0.06871 0.07181 0.07509 0.08870 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10224 0.10440 0.10904 0.12177 Alpha virt. eigenvalues -- 0.12249 0.12925 0.13108 0.13625 0.14207 Alpha virt. eigenvalues -- 0.14394 0.14941 0.15256 0.16146 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18210 0.19572 0.20334 0.20782 Alpha virt. eigenvalues -- 0.21184 0.21910 0.22979 0.23761 0.24742 Alpha virt. eigenvalues -- 0.25455 0.26355 0.27788 0.28760 0.29155 Alpha virt. eigenvalues -- 0.29820 0.30401 0.31729 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34803 0.35672 0.36661 0.38199 Alpha virt. eigenvalues -- 0.38781 0.39364 0.41730 0.42023 0.43331 Alpha virt. eigenvalues -- 0.44565 0.46491 0.46956 0.47233 0.48658 Alpha virt. eigenvalues -- 0.52127 0.53036 0.53801 0.54473 0.55806 Alpha virt. eigenvalues -- 0.56754 0.57612 0.59147 0.60146 0.61160 Alpha virt. eigenvalues -- 0.62017 0.62487 0.63760 0.64076 0.65543 Alpha virt. eigenvalues -- 0.66370 0.67401 0.67781 0.70182 0.71167 Alpha virt. eigenvalues -- 0.71536 0.72942 0.73696 0.74235 0.74969 Alpha virt. eigenvalues -- 0.75102 0.75315 0.77345 0.78792 0.81021 Alpha virt. eigenvalues -- 0.82268 0.84557 0.87357 0.89108 0.90708 Alpha virt. eigenvalues -- 0.91401 0.93606 0.95326 0.96974 1.01084 Alpha virt. eigenvalues -- 1.02404 1.04580 1.05709 1.07090 1.09989 Alpha virt. eigenvalues -- 1.12120 1.14538 1.17280 1.18961 1.20834 Alpha virt. eigenvalues -- 1.23250 1.23731 1.25521 1.27668 1.29227 Alpha virt. eigenvalues -- 1.30105 1.31252 1.31627 1.34053 1.38581 Alpha virt. eigenvalues -- 1.38832 1.39747 1.39980 1.41711 1.45653 Alpha virt. eigenvalues -- 1.47300 1.48585 1.49185 1.50198 1.52304 Alpha virt. eigenvalues -- 1.58024 1.66650 1.67305 1.69525 1.70864 Alpha virt. eigenvalues -- 1.72896 1.76192 1.79980 1.81831 1.83354 Alpha virt. eigenvalues -- 1.84389 1.85669 1.86227 1.88277 1.89908 Alpha virt. eigenvalues -- 1.92601 1.94739 1.96195 1.99035 2.01785 Alpha virt. eigenvalues -- 2.04230 2.07591 2.09435 2.13577 2.14762 Alpha virt. eigenvalues -- 2.16228 2.17678 2.21131 2.22197 2.23707 Alpha virt. eigenvalues -- 2.25204 2.26034 2.26538 2.28131 2.30214 Alpha virt. eigenvalues -- 2.32145 2.33041 2.35829 2.36226 2.37932 Alpha virt. eigenvalues -- 2.40386 2.41766 2.44456 2.44924 2.46956 Alpha virt. eigenvalues -- 2.52295 2.55825 2.56837 2.61377 2.64113 Alpha virt. eigenvalues -- 2.72551 2.74234 2.74763 2.77023 2.78298 Alpha virt. eigenvalues -- 2.80628 2.81582 2.82772 2.83686 2.85114 Alpha virt. eigenvalues -- 2.86585 2.89609 2.91904 2.99948 3.02735 Alpha virt. eigenvalues -- 3.11928 3.20012 3.21990 3.23073 3.25809 Alpha virt. eigenvalues -- 3.27549 3.28649 3.32038 3.34371 3.38578 Alpha virt. eigenvalues -- 3.38842 3.41051 3.44202 3.45032 3.45837 Alpha virt. eigenvalues -- 3.49123 3.51518 3.53114 3.55025 3.55922 Alpha virt. eigenvalues -- 3.56972 3.59681 3.61098 3.62648 3.63878 Alpha virt. eigenvalues -- 3.64884 3.66579 3.68736 3.74391 3.75817 Alpha virt. eigenvalues -- 3.79452 3.81434 3.86298 3.89838 3.92623 Alpha virt. eigenvalues -- 4.18865 4.19492 4.21260 4.22514 4.23413 Alpha virt. eigenvalues -- 4.27868 4.31341 4.39622 4.41765 4.42540 Alpha virt. eigenvalues -- 4.46290 5.98015 6.39848 6.43019 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10414 9.22903 9.28032 9.46726 Alpha virt. eigenvalues -- 11.54141 11.68301 11.73867 23.84938 23.89971 Alpha virt. eigenvalues -- 23.96681 23.99093 24.01643 24.05156 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566047 0.297518 0.092983 -0.119515 0.139818 -0.026846 2 Si 0.297518 11.496847 0.259422 -0.068356 -0.129708 -0.003124 3 C 0.092983 0.259422 5.709403 0.046344 -0.023436 0.011623 4 C -0.119515 -0.068356 0.046344 5.394340 0.109723 -0.037376 5 C 0.139818 -0.129708 -0.023436 0.109723 5.463057 0.412078 6 H -0.026846 -0.003124 0.011623 -0.037376 0.412078 0.605822 7 H -0.058543 0.025305 -0.015576 -0.032853 0.417758 -0.039825 8 H -0.000833 0.023640 -0.075941 0.468633 -0.076260 -0.008139 9 H 0.013455 0.002245 -0.018183 0.386362 -0.027422 -0.000988 10 H -0.010090 -0.016051 0.392777 -0.040112 0.015107 -0.000183 11 H -0.005355 -0.024354 0.395231 -0.029758 0.016777 -0.000181 12 F 0.034275 0.308621 0.027544 -0.020931 -0.021032 -0.000084 13 C -0.042722 0.287631 -0.027502 0.029652 -0.034060 -0.001335 14 C -0.019869 -0.043700 -0.017828 0.021848 0.033589 0.000584 15 H -0.002782 0.006760 -0.002737 -0.001687 -0.000411 0.000026 16 H 0.001408 -0.002530 0.000436 0.001054 -0.000642 -0.000002 17 H -0.002127 0.006441 0.000592 -0.004288 0.000593 0.000003 18 H -0.008906 -0.022854 -0.000543 -0.000530 0.000972 -0.000000 19 H 0.001353 -0.008172 -0.013301 -0.000746 -0.000748 0.000010 20 H 0.390822 -0.046017 -0.003230 0.014645 0.005759 -0.001832 21 H 0.397201 0.019509 -0.016263 0.021421 -0.085515 -0.011079 7 8 9 10 11 12 1 C -0.058543 -0.000833 0.013455 -0.010090 -0.005355 0.034275 2 Si 0.025305 0.023640 0.002245 -0.016051 -0.024354 0.308621 3 C -0.015576 -0.075941 -0.018183 0.392777 0.395231 0.027544 4 C -0.032853 0.468633 0.386362 -0.040112 -0.029758 -0.020931 5 C 0.417758 -0.076260 -0.027422 0.015107 0.016777 -0.021032 6 H -0.039825 -0.008139 -0.000988 -0.000183 -0.000181 -0.000084 7 H 0.592556 0.007953 -0.008255 0.000934 -0.000214 -0.001001 8 H 0.007953 0.600148 -0.039839 0.007454 -0.010906 -0.000142 9 H -0.008255 -0.039839 0.605430 -0.011907 -0.000573 -0.000025 10 H 0.000934 0.007454 -0.011907 0.561774 -0.030236 -0.002449 11 H -0.000214 -0.010906 -0.000573 -0.030236 0.572722 0.000765 12 F -0.001001 -0.000142 -0.000025 -0.002449 0.000765 9.230699 13 C 0.000013 -0.000925 -0.000668 -0.002989 0.007302 -0.063493 14 C -0.000454 -0.000244 -0.000059 0.003381 -0.006262 0.014827 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000869 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000050 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000988 20 H -0.008919 -0.000132 -0.000194 -0.000027 0.000028 -0.001208 21 H 0.007793 0.000594 -0.000095 -0.000172 -0.000107 0.000802 13 14 15 16 17 18 1 C -0.042722 -0.019869 -0.002782 0.001408 -0.002127 -0.008906 2 Si 0.287631 -0.043700 0.006760 -0.002530 0.006441 -0.022854 3 C -0.027502 -0.017828 -0.002737 0.000436 0.000592 -0.000543 4 C 0.029652 0.021848 -0.001687 0.001054 -0.004288 -0.000530 5 C -0.034060 0.033589 -0.000411 -0.000642 0.000593 0.000972 6 H -0.001335 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000454 0.000005 0.000000 0.000006 0.000010 8 H -0.000925 -0.000244 -0.000038 -0.000009 0.000144 0.000008 9 H -0.000668 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.002989 0.003381 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007302 -0.006262 0.000119 -0.000100 0.000869 -0.000055 12 F -0.063493 0.014827 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910532 -0.212990 -0.057044 -0.007553 -0.063210 0.408247 14 C -0.212990 5.461835 0.426768 0.384159 0.430433 -0.037795 15 H -0.057044 0.426768 0.575600 -0.031039 -0.034847 -0.005495 16 H -0.007553 0.384159 -0.031039 0.579857 -0.031253 -0.007518 17 H -0.063210 0.430433 -0.034847 -0.031253 0.573344 0.007669 18 H 0.408247 -0.037795 -0.005495 -0.007518 0.007669 0.572331 19 H 0.393373 -0.035471 0.007525 -0.008088 -0.004778 -0.031816 20 H -0.000910 0.004196 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006366 -0.009392 0.002360 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001353 0.390822 0.397201 2 Si -0.008172 -0.046017 0.019509 3 C -0.013301 -0.003230 -0.016263 4 C -0.000746 0.014645 0.021421 5 C -0.000748 0.005759 -0.085515 6 H 0.000010 -0.001832 -0.011079 7 H 0.000005 -0.008919 0.007793 8 H 0.000039 -0.000132 0.000594 9 H -0.000004 -0.000194 -0.000095 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000988 -0.001208 0.000802 13 C 0.393373 -0.000910 0.006366 14 C -0.035471 0.004196 -0.009392 15 H 0.007525 -0.000065 0.002360 16 H -0.008088 -0.000002 -0.000077 17 H -0.004778 -0.000017 0.000161 18 H -0.031816 0.000081 0.000773 19 H 0.571026 -0.000091 -0.000057 20 H -0.000091 0.559251 -0.031235 21 H -0.000057 -0.031235 0.580681 Mulliken charges: 1 1 C -0.637291 2 Si 1.630928 3 C -0.721816 4 C -0.137869 5 C -0.215995 6 H 0.100847 7 H 0.113304 8 H 0.104796 9 H 0.100684 10 H 0.132779 11 H 0.113573 12 F -0.507506 13 C -0.527716 14 C -0.397556 15 H 0.117065 16 H 0.122053 17 H 0.120281 18 H 0.125860 19 H 0.128148 20 H 0.119098 21 H 0.116331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401863 2 Si 1.630928 3 C -0.475463 4 C 0.067612 5 C -0.001844 12 F -0.507506 13 C -0.273707 14 C -0.038156 APT charges: 1 1 C -0.291745 2 Si 1.589976 3 C -0.290329 4 C 0.115864 5 C 0.116965 6 H -0.057379 7 H -0.039633 8 H -0.043275 9 H -0.054217 10 H -0.016411 11 H -0.003331 12 F -0.713635 13 C -0.273358 14 C 0.085205 15 H -0.014462 16 H -0.033130 17 H -0.014678 18 H -0.021361 19 H -0.022466 20 H -0.010515 21 H -0.008086 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310346 2 Si 1.589976 3 C -0.310071 4 C 0.018372 5 C 0.019953 12 F -0.713635 13 C -0.317184 14 C 0.022935 Electronic spatial extent (au): = 1261.1812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8907 Z= 0.2177 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2392 YY= -63.3096 ZZ= -57.1694 XY= 0.9037 XZ= -0.1867 YZ= 0.5894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6669 YY= -4.4036 ZZ= 1.7367 XY= 0.9037 XZ= -0.1867 YZ= 0.5894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6024 YYY= 2.5828 ZZZ= -1.9772 XYY= 1.7472 XXY= 7.1099 XXZ= -1.6312 XZZ= -2.3487 YZZ= 6.5650 YYZ= 1.9229 XYZ= -1.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2317 YYYY= -476.9867 ZZZZ= -333.1682 XXXY= -3.1803 XXXZ= -3.0001 YYYX= -1.3932 YYYZ= 0.2382 ZZZX= 0.9748 ZZZY= -3.3413 XXYY= -232.4906 XXZZ= -211.0757 YYZZ= -123.8109 XXYZ= -2.4783 YYXZ= 1.3053 ZZXY= -1.3197 N-N= 4.865786793497D+02 E-N=-2.449460526273D+03 KE= 6.240374593928D+02 Exact polarizability: 102.758 -1.177 85.435 0.187 0.968 86.919 Approx polarizability: 131.176 -1.739 123.898 -0.001 -0.070 124.101 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 0.000476273 -0.000218613 -0.000169213 2 14 0.000049390 0.000069177 -0.000175894 3 6 -0.000470533 0.000248587 -0.000203563 4 6 0.000760890 -0.000428278 0.000110663 5 6 -0.000791292 0.000384574 0.000058360 6 1 -0.000188219 0.000003674 0.000097695 7 1 0.000014939 0.000002365 0.000101964 8 1 -0.000009132 0.000015751 0.000096238 9 1 0.000101927 -0.000140365 0.000101193 10 1 -0.000112174 0.000097091 0.000025102 11 1 -0.000142631 0.000118438 -0.000019442 12 9 -0.000009086 -0.000041732 0.000002692 13 6 -0.000000211 0.000020747 -0.000089087 14 6 -0.000000471 -0.000019312 0.000101121 15 1 -0.000007902 -0.000055553 -0.000013926 16 1 -0.000001392 -0.000001526 -0.000030831 17 1 0.000003834 0.000046169 -0.000022345 18 1 0.000045709 0.000039138 -0.000005164 19 1 -0.000051664 -0.000039894 0.000004882 20 1 0.000190815 -0.000060324 0.000000164 21 1 0.000140929 -0.000040112 0.000029393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791292 RMS 0.000198371 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 486.5796170995 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000003 -0.000003 0.000073 Rot= 1.000000 -0.000006 0.000004 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) = -626.034457240 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 0.62731891D+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= 6.63D+01 1.75D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.22D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64785 -10.17189 -10.17074 -10.17070 Alpha occ. eigenvalues -- -10.16098 -10.15268 -10.15265 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16480 -0.80770 -0.76289 Alpha occ. eigenvalues -- -0.71199 -0.65124 -0.62393 -0.57003 -0.51309 Alpha occ. eigenvalues -- -0.47214 -0.46861 -0.45084 -0.43872 -0.43130 Alpha occ. eigenvalues -- -0.42216 -0.41157 -0.37845 -0.37627 -0.36804 Alpha occ. eigenvalues -- -0.35921 -0.35471 -0.34039 -0.33046 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03854 0.04262 0.04938 0.05363 0.05665 Alpha virt. eigenvalues -- 0.06878 0.07181 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10452 0.10892 0.12186 Alpha virt. eigenvalues -- 0.12249 0.12926 0.13103 0.13634 0.14212 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15254 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17598 0.18220 0.19559 0.20336 0.20774 Alpha virt. eigenvalues -- 0.21180 0.21922 0.22979 0.23771 0.24735 Alpha virt. eigenvalues -- 0.25471 0.26354 0.27767 0.28771 0.29165 Alpha virt. eigenvalues -- 0.29826 0.30354 0.31753 0.33209 0.34112 Alpha virt. eigenvalues -- 0.34235 0.34836 0.35658 0.36658 0.38195 Alpha virt. eigenvalues -- 0.38770 0.39367 0.41734 0.42022 0.43343 Alpha virt. eigenvalues -- 0.44568 0.46480 0.46945 0.47252 0.48664 Alpha virt. eigenvalues -- 0.52111 0.53043 0.53802 0.54474 0.55799 Alpha virt. eigenvalues -- 0.56764 0.57594 0.59124 0.60176 0.61174 Alpha virt. eigenvalues -- 0.62013 0.62503 0.63771 0.64065 0.65543 Alpha virt. eigenvalues -- 0.66372 0.67390 0.67775 0.70192 0.71189 Alpha virt. eigenvalues -- 0.71511 0.72987 0.73694 0.74194 0.74961 Alpha virt. eigenvalues -- 0.75100 0.75291 0.77358 0.78793 0.81018 Alpha virt. eigenvalues -- 0.82265 0.84560 0.87331 0.89141 0.90702 Alpha virt. eigenvalues -- 0.91387 0.93578 0.95366 0.96939 1.01170 Alpha virt. eigenvalues -- 1.02386 1.04569 1.05729 1.07065 1.09976 Alpha virt. eigenvalues -- 1.12119 1.14535 1.17287 1.18957 1.20879 Alpha virt. eigenvalues -- 1.23261 1.23710 1.25497 1.27681 1.29228 Alpha virt. eigenvalues -- 1.30107 1.31264 1.31611 1.34053 1.38587 Alpha virt. eigenvalues -- 1.38836 1.39735 1.39992 1.41730 1.45626 Alpha virt. eigenvalues -- 1.47309 1.48571 1.49193 1.50199 1.52300 Alpha virt. eigenvalues -- 1.58037 1.66670 1.67330 1.69508 1.70848 Alpha virt. eigenvalues -- 1.72899 1.76230 1.79895 1.81853 1.83310 Alpha virt. eigenvalues -- 1.84415 1.85606 1.86247 1.88341 1.89814 Alpha virt. eigenvalues -- 1.92650 1.94762 1.96219 1.98983 2.01762 Alpha virt. eigenvalues -- 2.04197 2.07684 2.09482 2.13565 2.14762 Alpha virt. eigenvalues -- 2.16219 2.17675 2.21137 2.22220 2.23616 Alpha virt. eigenvalues -- 2.25216 2.26061 2.26556 2.28130 2.30184 Alpha virt. eigenvalues -- 2.32138 2.33027 2.35862 2.36199 2.37934 Alpha virt. eigenvalues -- 2.40324 2.41690 2.44574 2.44956 2.46969 Alpha virt. eigenvalues -- 2.52204 2.55818 2.56869 2.61337 2.64132 Alpha virt. eigenvalues -- 2.72540 2.74234 2.74760 2.77030 2.78330 Alpha virt. eigenvalues -- 2.80578 2.81588 2.82767 2.83648 2.85143 Alpha virt. eigenvalues -- 2.86568 2.89668 2.91909 2.99949 3.02758 Alpha virt. eigenvalues -- 3.11906 3.19983 3.21979 3.23083 3.25874 Alpha virt. eigenvalues -- 3.27595 3.28614 3.31994 3.34382 3.38646 Alpha virt. eigenvalues -- 3.38818 3.41036 3.44321 3.45014 3.45783 Alpha virt. eigenvalues -- 3.49129 3.51578 3.53010 3.55034 3.55842 Alpha virt. eigenvalues -- 3.56931 3.59788 3.61051 3.62687 3.63808 Alpha virt. eigenvalues -- 3.64840 3.66625 3.68771 3.74323 3.75885 Alpha virt. eigenvalues -- 3.79403 3.81540 3.86304 3.89817 3.92638 Alpha virt. eigenvalues -- 4.18864 4.19509 4.21265 4.22519 4.23413 Alpha virt. eigenvalues -- 4.27904 4.31283 4.39655 4.41862 4.42343 Alpha virt. eigenvalues -- 4.46339 5.98012 6.39845 6.43013 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22900 9.28030 9.46741 Alpha virt. eigenvalues -- 11.54151 11.68306 11.73871 23.84959 23.89956 Alpha virt. eigenvalues -- 23.96665 23.99119 24.01629 24.05153 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565479 0.298548 0.093180 -0.119755 0.138595 -0.027588 2 Si 0.298548 11.495811 0.257899 -0.066129 -0.131021 -0.003175 3 C 0.093180 0.257899 5.711002 0.046307 -0.023398 0.011846 4 C -0.119755 -0.066129 0.046307 5.391724 0.110325 -0.037399 5 C 0.138595 -0.131021 -0.023398 0.110325 5.465913 0.412199 6 H -0.027588 -0.003175 0.011846 -0.037399 0.412199 0.606895 7 H -0.058345 0.025316 -0.015529 -0.033014 0.417680 -0.039888 8 H -0.000723 0.023590 -0.075721 0.468190 -0.076034 -0.008229 9 H 0.013292 0.002153 -0.017815 0.386847 -0.027496 -0.000992 10 H -0.010161 -0.016337 0.392552 -0.039984 0.015536 -0.000183 11 H -0.005470 -0.024192 0.394519 -0.028979 0.016615 -0.000180 12 F 0.034622 0.308807 0.027395 -0.021065 -0.021152 -0.000086 13 C -0.042837 0.287168 -0.027896 0.030283 -0.034147 -0.001352 14 C -0.020224 -0.043168 -0.017182 0.021225 0.033839 0.000583 15 H -0.002684 0.006641 -0.002664 -0.001665 -0.000448 0.000027 16 H 0.001406 -0.002534 0.000430 0.001061 -0.000643 -0.000002 17 H -0.002178 0.006483 0.000501 -0.004277 0.000605 0.000003 18 H -0.008945 -0.022771 -0.000582 -0.000516 0.000968 -0.000000 19 H 0.001415 -0.008360 -0.013239 -0.000723 -0.000800 0.000011 20 H 0.391117 -0.046052 -0.003132 0.014658 0.005391 -0.001857 21 H 0.397977 0.019585 -0.016255 0.021249 -0.086130 -0.011398 7 8 9 10 11 12 1 C -0.058345 -0.000723 0.013292 -0.010161 -0.005470 0.034622 2 Si 0.025316 0.023590 0.002153 -0.016337 -0.024192 0.308807 3 C -0.015529 -0.075721 -0.017815 0.392552 0.394519 0.027395 4 C -0.033014 0.468190 0.386847 -0.039984 -0.028979 -0.021065 5 C 0.417680 -0.076034 -0.027496 0.015536 0.016615 -0.021152 6 H -0.039888 -0.008229 -0.000992 -0.000183 -0.000180 -0.000086 7 H 0.592671 0.007948 -0.008164 0.000910 -0.000209 -0.000987 8 H 0.007948 0.599984 -0.039796 0.007373 -0.010680 -0.000139 9 H -0.008164 -0.039796 0.604338 -0.011599 -0.000571 -0.000025 10 H 0.000910 0.007373 -0.011599 0.561028 -0.030070 -0.002421 11 H -0.000209 -0.010680 -0.000571 -0.030070 0.572243 0.000760 12 F -0.000987 -0.000139 -0.000025 -0.002421 0.000760 9.230759 13 C -0.000009 -0.001043 -0.000652 -0.003054 0.007369 -0.063632 14 C -0.000445 -0.000178 -0.000056 0.003410 -0.006326 0.014836 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 0.000000 0.000885 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000088 0.000713 0.000986 20 H -0.009115 -0.000135 -0.000197 -0.000028 0.000028 -0.001234 21 H 0.007868 0.000600 -0.000094 -0.000172 -0.000105 0.000801 13 14 15 16 17 18 1 C -0.042837 -0.020224 -0.002684 0.001406 -0.002178 -0.008945 2 Si 0.287168 -0.043168 0.006641 -0.002534 0.006483 -0.022771 3 C -0.027896 -0.017182 -0.002664 0.000430 0.000501 -0.000582 4 C 0.030283 0.021225 -0.001665 0.001061 -0.004277 -0.000516 5 C -0.034147 0.033839 -0.000448 -0.000643 0.000605 0.000968 6 H -0.001352 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000445 0.000005 0.000000 0.000007 0.000010 8 H -0.001043 -0.000178 -0.000042 -0.000010 0.000145 0.000008 9 H -0.000652 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003054 0.003410 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007369 -0.006326 0.000118 -0.000100 0.000885 -0.000055 12 F -0.063632 0.014836 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.911006 -0.213016 -0.056844 -0.007595 -0.063320 0.408124 14 C -0.213016 5.461417 0.426715 0.384216 0.430461 -0.037726 15 H -0.056844 0.426715 0.575428 -0.031015 -0.034849 -0.005460 16 H -0.007595 0.384216 -0.031015 0.579870 -0.031284 -0.007500 17 H -0.063320 0.430461 -0.034849 -0.031284 0.573488 0.007676 18 H 0.408124 -0.037726 -0.005460 -0.007500 0.007676 0.572340 19 H 0.393644 -0.035569 0.007514 -0.008110 -0.004802 -0.031822 20 H -0.000882 0.004154 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006343 -0.009288 0.002314 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001415 0.391117 0.397977 2 Si -0.008360 -0.046052 0.019585 3 C -0.013239 -0.003132 -0.016255 4 C -0.000723 0.014658 0.021249 5 C -0.000800 0.005391 -0.086130 6 H 0.000011 -0.001857 -0.011398 7 H 0.000005 -0.009115 0.007868 8 H 0.000038 -0.000135 0.000600 9 H -0.000004 -0.000197 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000713 0.000028 -0.000105 12 F 0.000986 -0.001234 0.000801 13 C 0.393644 -0.000882 0.006343 14 C -0.035569 0.004154 -0.009288 15 H 0.007514 -0.000063 0.002314 16 H -0.008110 -0.000002 -0.000077 17 H -0.004802 -0.000017 0.000161 18 H -0.031822 0.000079 0.000773 19 H 0.571074 -0.000090 -0.000058 20 H -0.000090 0.559905 -0.031368 21 H -0.000058 -0.031368 0.581170 Mulliken charges: 1 1 C -0.636720 2 Si 1.631736 3 C -0.722217 4 C -0.138363 5 C -0.216397 6 H 0.100768 7 H 0.113285 8 H 0.104852 9 H 0.100794 10 H 0.133192 11 H 0.113688 12 F -0.507579 13 C -0.527658 14 C -0.397677 15 H 0.117055 16 H 0.122042 17 H 0.120328 18 H 0.125838 19 H 0.128089 20 H 0.118841 21 H 0.116104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401775 2 Si 1.631736 3 C -0.475337 4 C 0.067283 5 C -0.002345 12 F -0.507579 13 C -0.273732 14 C -0.038251 APT charges: 1 1 C -0.291116 2 Si 1.590108 3 C -0.291084 4 C 0.116141 5 C 0.116731 6 H -0.057917 7 H -0.039664 8 H -0.043260 9 H -0.053702 10 H -0.016235 11 H -0.003300 12 F -0.713604 13 C -0.273359 14 C 0.085200 15 H -0.014388 16 H -0.033140 17 H -0.014762 18 H -0.021489 19 H -0.022391 20 H -0.010574 21 H -0.008194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309884 2 Si 1.590108 3 C -0.310620 4 C 0.019178 5 C 0.019150 12 F -0.713604 13 C -0.317238 14 C 0.022910 Electronic spatial extent (au): = 1261.1853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1608 Y= -1.8889 Z= 0.2216 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2451 YY= -63.3051 ZZ= -57.1672 XY= 0.9035 XZ= -0.1593 YZ= 0.5772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6607 YY= -4.3993 ZZ= 1.7386 XY= 0.9035 XZ= -0.1593 YZ= 0.5772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6205 YYY= 2.5978 ZZZ= -1.9292 XYY= 1.7687 XXY= 7.1071 XXZ= -1.6465 XZZ= -2.3434 YZZ= 6.5696 YYZ= 1.9337 XYZ= -1.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2585 YYYY= -477.0669 ZZZZ= -333.1635 XXXY= -3.1670 XXXZ= -3.1788 YYYX= -1.3984 YYYZ= 0.2379 ZZZX= 1.0157 ZZZY= -3.3537 XXYY= -232.4368 XXZZ= -211.0766 YYZZ= -123.8302 XXYZ= -2.3411 YYXZ= 1.2271 ZZXY= -1.2894 N-N= 4.865796170995D+02 E-N=-2.449462383644D+03 KE= 6.240374724099D+02 Exact polarizability: 102.742 -1.182 85.444 0.237 0.943 86.923 Approx polarizability: 131.151 -1.746 123.912 0.090 -0.113 124.107 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 -0.000482760 0.000218911 0.000176079 2 14 -0.000050015 -0.000068991 0.000177568 3 6 0.000464842 -0.000242163 0.000198047 4 6 -0.000754601 0.000423991 -0.000107804 5 6 0.000800247 -0.000388111 -0.000061944 6 1 0.000187945 -0.000005153 -0.000100935 7 1 -0.000015655 -0.000004821 -0.000099690 8 1 0.000009745 -0.000013662 -0.000099990 9 1 -0.000103072 0.000142276 -0.000101167 10 1 0.000111133 -0.000093821 -0.000022740 11 1 0.000143139 -0.000113033 0.000019643 12 9 0.000009296 0.000042318 0.000002251 13 6 -0.000000085 -0.000020003 0.000090175 14 6 0.000000418 0.000018777 -0.000102963 15 1 0.000007809 0.000053685 0.000011001 16 1 0.000001516 0.000001442 0.000028635 17 1 -0.000004043 -0.000044581 0.000019719 18 1 -0.000045486 -0.000040827 0.000006891 19 1 0.000051801 0.000041633 -0.000002696 20 1 -0.000191394 0.000054698 0.000000801 21 1 -0.000140779 0.000037436 -0.000030881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800247 RMS 0.000198426 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 486.5986665606 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000109 -0.000021 0.000022 Rot= 1.000000 0.000003 -0.000002 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) = -626.034456870 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62985961D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10968 -24.64777 -10.17177 -10.17086 -10.17051 Alpha occ. eigenvalues -- -10.16083 -10.15277 -10.15260 -5.27963 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16468 -0.80775 -0.76333 Alpha occ. eigenvalues -- -0.71204 -0.65123 -0.62363 -0.57006 -0.51308 Alpha occ. eigenvalues -- -0.47220 -0.46865 -0.45101 -0.43883 -0.43133 Alpha occ. eigenvalues -- -0.42210 -0.41153 -0.37841 -0.37634 -0.36815 Alpha occ. eigenvalues -- -0.35898 -0.35478 -0.34037 -0.33048 -0.28886 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01419 0.01734 0.02554 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04939 0.05359 0.05667 Alpha virt. eigenvalues -- 0.06870 0.07179 0.07510 0.08871 0.09005 Alpha virt. eigenvalues -- 0.09894 0.10224 0.10443 0.10893 0.12184 Alpha virt. eigenvalues -- 0.12251 0.12931 0.13103 0.13629 0.14216 Alpha virt. eigenvalues -- 0.14391 0.14935 0.15261 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17601 0.18213 0.19572 0.20342 0.20783 Alpha virt. eigenvalues -- 0.21177 0.21915 0.22992 0.23780 0.24736 Alpha virt. eigenvalues -- 0.25462 0.26362 0.27780 0.28774 0.29178 Alpha virt. eigenvalues -- 0.29830 0.30379 0.31746 0.33209 0.34117 Alpha virt. eigenvalues -- 0.34240 0.34817 0.35662 0.36665 0.38201 Alpha virt. eigenvalues -- 0.38773 0.39363 0.41732 0.42032 0.43332 Alpha virt. eigenvalues -- 0.44567 0.46480 0.46949 0.47235 0.48654 Alpha virt. eigenvalues -- 0.52119 0.53078 0.53792 0.54518 0.55802 Alpha virt. eigenvalues -- 0.56781 0.57598 0.59139 0.60162 0.61167 Alpha virt. eigenvalues -- 0.62021 0.62497 0.63762 0.64071 0.65516 Alpha virt. eigenvalues -- 0.66371 0.67388 0.67769 0.70180 0.71175 Alpha virt. eigenvalues -- 0.71529 0.72953 0.73694 0.74214 0.74964 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77346 0.78814 0.81030 Alpha virt. eigenvalues -- 0.82277 0.84561 0.87338 0.89110 0.90723 Alpha virt. eigenvalues -- 0.91388 0.93598 0.95345 0.96962 1.01133 Alpha virt. eigenvalues -- 1.02410 1.04579 1.05746 1.07081 1.09986 Alpha virt. eigenvalues -- 1.12108 1.14538 1.17277 1.18978 1.20861 Alpha virt. eigenvalues -- 1.23264 1.23748 1.25521 1.27686 1.29235 Alpha virt. eigenvalues -- 1.30124 1.31282 1.31641 1.34068 1.38601 Alpha virt. eigenvalues -- 1.38836 1.39741 1.40000 1.41719 1.45637 Alpha virt. eigenvalues -- 1.47295 1.48589 1.49198 1.50208 1.52306 Alpha virt. eigenvalues -- 1.58026 1.66662 1.67336 1.69523 1.70882 Alpha virt. eigenvalues -- 1.73044 1.76129 1.79940 1.81819 1.83305 Alpha virt. eigenvalues -- 1.84407 1.85604 1.86231 1.88302 1.89885 Alpha virt. eigenvalues -- 1.92596 1.94751 1.96310 1.98978 2.01790 Alpha virt. eigenvalues -- 2.04144 2.07651 2.09461 2.13576 2.14785 Alpha virt. eigenvalues -- 2.16253 2.17712 2.21115 2.22213 2.23662 Alpha virt. eigenvalues -- 2.25222 2.26051 2.26538 2.28130 2.30208 Alpha virt. eigenvalues -- 2.32188 2.32995 2.35850 2.36205 2.37959 Alpha virt. eigenvalues -- 2.40371 2.41728 2.44507 2.44963 2.46944 Alpha virt. eigenvalues -- 2.52262 2.55850 2.56876 2.61379 2.64115 Alpha virt. eigenvalues -- 2.72498 2.74241 2.74763 2.77034 2.78350 Alpha virt. eigenvalues -- 2.80602 2.81597 2.82777 2.83656 2.85161 Alpha virt. eigenvalues -- 2.86555 2.89633 2.91899 2.99944 3.02759 Alpha virt. eigenvalues -- 3.12028 3.20069 3.22041 3.23160 3.25940 Alpha virt. eigenvalues -- 3.27576 3.28639 3.32044 3.34349 3.38466 Alpha virt. eigenvalues -- 3.38868 3.41000 3.44226 3.45009 3.45796 Alpha virt. eigenvalues -- 3.49190 3.51561 3.53048 3.55070 3.55885 Alpha virt. eigenvalues -- 3.56967 3.59758 3.61087 3.62673 3.63832 Alpha virt. eigenvalues -- 3.64840 3.66573 3.68777 3.74372 3.75842 Alpha virt. eigenvalues -- 3.79432 3.81504 3.86358 3.89826 3.92645 Alpha virt. eigenvalues -- 4.18889 4.19563 4.21276 4.22541 4.23403 Alpha virt. eigenvalues -- 4.27887 4.31311 4.39850 4.41996 4.42674 Alpha virt. eigenvalues -- 4.46311 5.98000 6.39850 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10153 9.10416 9.22909 9.28029 9.46727 Alpha virt. eigenvalues -- 11.54147 11.68307 11.73869 23.84955 23.90126 Alpha virt. eigenvalues -- 23.96682 23.99100 24.01594 24.05154 66.89882 Alpha virt. eigenvalues -- 141.47693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565693 0.298224 0.092899 -0.119618 0.138888 -0.027228 2 Si 0.298224 11.496194 0.258846 -0.067418 -0.130538 -0.003150 3 C 0.092899 0.258846 5.711218 0.045816 -0.023545 0.011764 4 C -0.119618 -0.067418 0.045816 5.393096 0.110434 -0.037445 5 C 0.138888 -0.130538 -0.023545 0.110434 5.464891 0.412140 6 H -0.027228 -0.003150 0.011764 -0.037445 0.412140 0.606406 7 H -0.058388 0.025329 -0.015539 -0.032916 0.417619 -0.039851 8 H -0.000765 0.023645 -0.075806 0.468339 -0.076113 -0.008183 9 H 0.013360 0.002168 -0.017894 0.386524 -0.027427 -0.000989 10 H -0.010135 -0.016169 0.392633 -0.040085 0.015358 -0.000183 11 H -0.005432 -0.024353 0.394710 -0.029212 0.016710 -0.000180 12 F 0.034455 0.308842 0.027389 -0.020959 -0.021134 -0.000085 13 C -0.042777 0.287154 -0.027825 0.030033 -0.034074 -0.001349 14 C -0.020177 -0.043828 -0.017542 0.021519 0.033943 0.000586 15 H -0.002750 0.006640 -0.002712 -0.001690 -0.000401 0.000027 16 H 0.001413 -0.002524 0.000428 0.001071 -0.000645 -0.000002 17 H -0.002145 0.006457 0.000567 -0.004307 0.000609 0.000003 18 H -0.008867 -0.022673 -0.000576 -0.000519 0.000950 -0.000000 19 H 0.001382 -0.008185 -0.013197 -0.000754 -0.000771 0.000010 20 H 0.390921 -0.046040 -0.003171 0.014615 0.005686 -0.001846 21 H 0.397694 0.019570 -0.016244 0.021340 -0.085939 -0.011251 7 8 9 10 11 12 1 C -0.058388 -0.000765 0.013360 -0.010135 -0.005432 0.034455 2 Si 0.025329 0.023645 0.002168 -0.016169 -0.024353 0.308842 3 C -0.015539 -0.075806 -0.017894 0.392633 0.394710 0.027389 4 C -0.032916 0.468339 0.386524 -0.040085 -0.029212 -0.020959 5 C 0.417619 -0.076113 -0.027427 0.015358 0.016710 -0.021134 6 H -0.039851 -0.008183 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592592 0.007945 -0.008208 0.000920 -0.000212 -0.000993 8 H 0.007945 0.600017 -0.039808 0.007411 -0.010793 -0.000140 9 H -0.008208 -0.039808 0.604836 -0.011744 -0.000575 -0.000025 10 H 0.000920 0.007411 -0.011744 0.561297 -0.030120 -0.002424 11 H -0.000212 -0.010793 -0.000575 -0.030120 0.572434 0.000762 12 F -0.000993 -0.000140 -0.000025 -0.002424 0.000762 9.230667 13 C 0.000006 -0.000979 -0.000660 -0.003044 0.007378 -0.063628 14 C -0.000455 -0.000225 -0.000057 0.003401 -0.006266 0.014843 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000154 17 H 0.000006 0.000147 0.000031 0.000000 0.000869 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000375 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.000995 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007832 0.000596 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042777 -0.020177 -0.002750 0.001413 -0.002145 -0.008867 2 Si 0.287154 -0.043828 0.006640 -0.002524 0.006457 -0.022673 3 C -0.027825 -0.017542 -0.002712 0.000428 0.000567 -0.000576 4 C 0.030033 0.021519 -0.001690 0.001071 -0.004307 -0.000519 5 C -0.034074 0.033943 -0.000401 -0.000645 0.000609 0.000950 6 H -0.001349 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000455 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000225 -0.000039 -0.000010 0.000147 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003401 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007378 -0.006266 0.000118 -0.000101 0.000869 -0.000056 12 F -0.063628 0.014843 -0.000051 -0.000154 -0.000046 -0.000375 13 C 5.914509 -0.215981 -0.057129 -0.007913 -0.063179 0.408657 14 C -0.215981 5.465074 0.426924 0.384257 0.430440 -0.038323 15 H -0.057129 0.426924 0.575680 -0.031092 -0.034855 -0.005549 16 H -0.007913 0.384257 -0.031092 0.580529 -0.031289 -0.007637 17 H -0.063179 0.430440 -0.034855 -0.031289 0.573472 0.007720 18 H 0.408657 -0.038323 -0.005549 -0.007637 0.007720 0.572648 19 H 0.393693 -0.035931 0.007585 -0.008221 -0.004836 -0.031891 20 H -0.000921 0.004194 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006394 -0.009370 0.002339 -0.000078 0.000161 0.000768 19 20 21 1 C 0.001382 0.390921 0.397694 2 Si -0.008185 -0.046040 0.019570 3 C -0.013197 -0.003171 -0.016244 4 C -0.000754 0.014615 0.021340 5 C -0.000771 0.005686 -0.085939 6 H 0.000010 -0.001846 -0.011251 7 H 0.000005 -0.009018 0.007832 8 H 0.000038 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000711 0.000028 -0.000106 12 F 0.000995 -0.001221 0.000800 13 C 0.393693 -0.000921 0.006394 14 C -0.035931 0.004194 -0.009370 15 H 0.007585 -0.000064 0.002339 16 H -0.008221 -0.000002 -0.000078 17 H -0.004836 -0.000017 0.000161 18 H -0.031891 0.000080 0.000768 19 H 0.571494 -0.000090 -0.000058 20 H -0.000090 0.559545 -0.031296 21 H -0.000058 -0.031296 0.580903 Mulliken charges: 1 1 C -0.636645 2 Si 1.631810 3 C -0.722219 4 C -0.137866 5 C -0.216641 6 H 0.100806 7 H 0.113309 8 H 0.104846 9 H 0.100756 10 H 0.133075 11 H 0.113686 12 F -0.507516 13 C -0.528367 14 C -0.397025 15 H 0.117042 16 H 0.121969 17 H 0.120192 18 H 0.125667 19 H 0.127936 20 H 0.118973 21 H 0.116211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401461 2 Si 1.631810 3 C -0.475458 4 C 0.067736 5 C -0.002526 12 F -0.507516 13 C -0.274763 14 C -0.037822 APT charges: 1 1 C -0.291474 2 Si 1.589937 3 C -0.290714 4 C 0.115986 5 C 0.116835 6 H -0.057679 7 H -0.039632 8 H -0.043222 9 H -0.053912 10 H -0.016240 11 H -0.003262 12 F -0.713699 13 C -0.272763 14 C 0.085192 15 H -0.014480 16 H -0.033493 17 H -0.014688 18 H -0.021441 19 H -0.022657 20 H -0.010497 21 H -0.008098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310069 2 Si 1.589937 3 C -0.310216 4 C 0.018853 5 C 0.019525 12 F -0.713699 13 C -0.316862 14 C 0.022531 Electronic spatial extent (au): = 1261.1104 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -1.8907 Z= 0.2183 Tot= 1.9100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2328 YY= -63.3211 ZZ= -57.1633 XY= 0.8993 XZ= -0.1763 YZ= 0.5847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6729 YY= -4.4153 ZZ= 1.7424 XY= 0.8993 XZ= -0.1763 YZ= 0.5847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6397 YYY= 2.5988 ZZZ= -1.9535 XYY= 1.8094 XXY= 7.1384 XXZ= -1.6309 XZZ= -2.3498 YZZ= 6.5628 YYZ= 1.9177 XYZ= -1.0207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1799 YYYY= -476.8600 ZZZZ= -333.1342 XXXY= -3.3191 XXXZ= -3.1456 YYYX= -1.4513 YYYZ= 0.2559 ZZZX= 0.9919 ZZZY= -3.3587 XXYY= -232.5985 XXZZ= -211.0578 YYZZ= -123.7841 XXYZ= -2.3899 YYXZ= 1.2891 ZZXY= -1.2810 N-N= 4.865986665606D+02 E-N=-2.449502995256D+03 KE= 6.240407944137D+02 Exact polarizability: 102.752 -1.186 85.404 0.211 0.956 86.916 Approx polarizability: 131.172 -1.753 123.847 0.044 -0.092 124.096 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 -0.000058468 0.000001065 -0.000014021 2 14 -0.000400700 0.000177314 0.000186326 3 6 -0.000064217 -0.000010786 -0.000075256 4 6 0.000001019 0.000035222 0.000038924 5 6 0.000102628 -0.000070971 -0.000006904 6 1 0.000021629 0.000003802 -0.000003167 7 1 -0.000008741 0.000004634 -0.000000539 8 1 0.000009020 0.000000594 0.000007462 9 1 -0.000005042 0.000004845 -0.000006135 10 1 0.000019723 -0.000011581 -0.000002372 11 1 0.000026500 -0.000010529 -0.000021916 12 9 0.000023706 -0.000071661 -0.000004697 13 6 0.000368554 0.000801136 -0.000235171 14 6 -0.000553979 -0.000970837 0.000230708 15 1 0.000078338 -0.000066562 -0.000037188 16 1 0.000004265 -0.000308953 -0.000013326 17 1 0.000092623 0.000068209 -0.000010277 18 1 0.000243374 0.000253318 -0.000022680 19 1 0.000104277 0.000168674 -0.000014860 20 1 0.000015513 -0.000005693 0.000001024 21 1 -0.000020023 0.000008755 0.000004065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970837 RMS 0.000206549 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 486.5596677302 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000109 0.000021 -0.000022 Rot= 1.000000 -0.000003 0.000002 -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) = -626.034456904 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62958134D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.23D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -24.64787 -10.17170 -10.17100 -10.17085 Alpha occ. eigenvalues -- -10.16116 -10.15279 -10.15251 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63618 -1.16483 -0.80764 -0.76251 Alpha occ. eigenvalues -- -0.71193 -0.65127 -0.62424 -0.57000 -0.51304 Alpha occ. eigenvalues -- -0.47212 -0.46855 -0.45069 -0.43855 -0.43132 Alpha occ. eigenvalues -- -0.42222 -0.41153 -0.37846 -0.37615 -0.36809 Alpha occ. eigenvalues -- -0.35944 -0.35466 -0.34039 -0.33041 -0.28905 Alpha occ. eigenvalues -- -0.28343 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01410 0.01737 0.02564 Alpha virt. eigenvalues -- 0.03855 0.04261 0.04939 0.05363 0.05669 Alpha virt. eigenvalues -- 0.06879 0.07182 0.07507 0.08866 0.09008 Alpha virt. eigenvalues -- 0.09890 0.10221 0.10450 0.10903 0.12179 Alpha virt. eigenvalues -- 0.12247 0.12919 0.13108 0.13629 0.14203 Alpha virt. eigenvalues -- 0.14391 0.14946 0.15249 0.16145 0.17426 Alpha virt. eigenvalues -- 0.17591 0.18217 0.19559 0.20328 0.20773 Alpha virt. eigenvalues -- 0.21187 0.21916 0.22966 0.23751 0.24741 Alpha virt. eigenvalues -- 0.25464 0.26348 0.27776 0.28757 0.29142 Alpha virt. eigenvalues -- 0.29817 0.30375 0.31736 0.33202 0.34110 Alpha virt. eigenvalues -- 0.34237 0.34822 0.35669 0.36654 0.38193 Alpha virt. eigenvalues -- 0.38779 0.39368 0.41733 0.42013 0.43342 Alpha virt. eigenvalues -- 0.44566 0.46491 0.46953 0.47248 0.48669 Alpha virt. eigenvalues -- 0.52118 0.53001 0.53811 0.54429 0.55804 Alpha virt. eigenvalues -- 0.56738 0.57608 0.59133 0.60160 0.61167 Alpha virt. eigenvalues -- 0.62010 0.62493 0.63768 0.64070 0.65569 Alpha virt. eigenvalues -- 0.66372 0.67404 0.67787 0.70193 0.71182 Alpha virt. eigenvalues -- 0.71518 0.72975 0.73697 0.74215 0.74967 Alpha virt. eigenvalues -- 0.75101 0.75303 0.77357 0.78772 0.81010 Alpha virt. eigenvalues -- 0.82256 0.84557 0.87350 0.89139 0.90687 Alpha virt. eigenvalues -- 0.91400 0.93586 0.95346 0.96952 1.01121 Alpha virt. eigenvalues -- 1.02381 1.04571 1.05693 1.07074 1.09978 Alpha virt. eigenvalues -- 1.12131 1.14535 1.17289 1.18940 1.20852 Alpha virt. eigenvalues -- 1.23247 1.23692 1.25496 1.27663 1.29219 Alpha virt. eigenvalues -- 1.30087 1.31234 1.31596 1.34039 1.38568 Alpha virt. eigenvalues -- 1.38832 1.39740 1.39972 1.41721 1.45642 Alpha virt. eigenvalues -- 1.47314 1.48567 1.49181 1.50189 1.52298 Alpha virt. eigenvalues -- 1.58033 1.66660 1.67296 1.69510 1.70827 Alpha virt. eigenvalues -- 1.72753 1.76291 1.79935 1.81865 1.83359 Alpha virt. eigenvalues -- 1.84398 1.85673 1.86246 1.88309 1.89835 Alpha virt. eigenvalues -- 1.92654 1.94749 1.96109 1.99038 2.01759 Alpha virt. eigenvalues -- 2.04284 2.07626 2.09456 2.13566 2.14737 Alpha virt. eigenvalues -- 2.16194 2.17642 2.21155 2.22205 2.23662 Alpha virt. eigenvalues -- 2.25196 2.26046 2.26553 2.28128 2.30188 Alpha virt. eigenvalues -- 2.32090 2.33079 2.35841 2.36221 2.37905 Alpha virt. eigenvalues -- 2.40343 2.41729 2.44529 2.44911 2.46976 Alpha virt. eigenvalues -- 2.52239 2.55795 2.56830 2.61334 2.64131 Alpha virt. eigenvalues -- 2.72597 2.74228 2.74762 2.77018 2.78277 Alpha virt. eigenvalues -- 2.80605 2.81576 2.82761 2.83679 2.85095 Alpha virt. eigenvalues -- 2.86598 2.89644 2.91913 2.99954 3.02733 Alpha virt. eigenvalues -- 3.11805 3.19927 3.21922 3.22993 3.25750 Alpha virt. eigenvalues -- 3.27568 3.28626 3.31990 3.34404 3.38751 Alpha virt. eigenvalues -- 3.38795 3.41087 3.44298 3.45039 3.45823 Alpha virt. eigenvalues -- 3.49060 3.51537 3.53076 3.54990 3.55882 Alpha virt. eigenvalues -- 3.56934 3.59713 3.61063 3.62663 3.63855 Alpha virt. eigenvalues -- 3.64879 3.66631 3.68731 3.74346 3.75855 Alpha virt. eigenvalues -- 3.79423 3.81470 3.86244 3.89828 3.92615 Alpha virt. eigenvalues -- 4.18835 4.19443 4.21250 4.22489 4.23422 Alpha virt. eigenvalues -- 4.27888 4.31311 4.39410 4.41569 4.42329 Alpha virt. eigenvalues -- 4.46278 5.98027 6.39843 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10144 9.10412 9.22894 9.28034 9.46740 Alpha virt. eigenvalues -- 11.54145 11.68301 11.73869 23.84943 23.89804 Alpha virt. eigenvalues -- 23.96661 23.99114 24.01676 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565816 0.297840 0.093255 -0.119645 0.139540 -0.027204 2 Si 0.297840 11.496451 0.258472 -0.067050 -0.130194 -0.003150 3 C 0.093255 0.258472 5.709172 0.046844 -0.023279 0.011705 4 C -0.119645 -0.067050 0.046844 5.392933 0.109612 -0.037332 5 C 0.139540 -0.130194 -0.023279 0.109612 5.464060 0.412140 6 H -0.027204 -0.003150 0.011705 -0.037332 0.412140 0.606310 7 H -0.058500 0.025291 -0.015566 -0.032948 0.417817 -0.039862 8 H -0.000790 0.023585 -0.075855 0.468485 -0.076183 -0.008184 9 H 0.013385 0.002229 -0.018105 0.386691 -0.027491 -0.000992 10 H -0.010116 -0.016218 0.392695 -0.040013 0.015286 -0.000183 11 H -0.005391 -0.024196 0.395041 -0.029521 0.016680 -0.000180 12 F 0.034443 0.308587 0.027553 -0.021037 -0.021049 -0.000085 13 C -0.042785 0.287650 -0.027577 0.029902 -0.034138 -0.001338 14 C -0.019914 -0.043041 -0.017465 0.021550 0.033487 0.000581 15 H -0.002716 0.006761 -0.002689 -0.001662 -0.000459 0.000027 16 H 0.001401 -0.002539 0.000438 0.001044 -0.000640 -0.000002 17 H -0.002160 0.006466 0.000527 -0.004258 0.000590 0.000003 18 H -0.008984 -0.022952 -0.000549 -0.000527 0.000991 -0.000000 19 H 0.001387 -0.008349 -0.013343 -0.000715 -0.000777 0.000011 20 H 0.391019 -0.046029 -0.003189 0.014684 0.005466 -0.001844 21 H 0.397481 0.019524 -0.016275 0.021333 -0.085707 -0.011223 7 8 9 10 11 12 1 C -0.058500 -0.000790 0.013385 -0.010116 -0.005391 0.034443 2 Si 0.025291 0.023585 0.002229 -0.016218 -0.024196 0.308587 3 C -0.015566 -0.075855 -0.018105 0.392695 0.395041 0.027553 4 C -0.032948 0.468485 0.386691 -0.040013 -0.029521 -0.021037 5 C 0.417817 -0.076183 -0.027491 0.015286 0.016680 -0.021049 6 H -0.039862 -0.008184 -0.000992 -0.000183 -0.000180 -0.000085 7 H 0.592633 0.007955 -0.008211 0.000924 -0.000212 -0.000995 8 H 0.007955 0.600113 -0.039827 0.007415 -0.010791 -0.000141 9 H -0.008211 -0.039827 0.604931 -0.011759 -0.000569 -0.000025 10 H 0.000924 0.007415 -0.011759 0.561505 -0.030186 -0.002446 11 H -0.000212 -0.010791 -0.000569 -0.030186 0.572530 0.000763 12 F -0.000995 -0.000141 -0.000025 -0.002446 0.000763 9.230793 13 C -0.000002 -0.000989 -0.000660 -0.002999 0.007294 -0.063500 14 C -0.000444 -0.000197 -0.000058 0.003390 -0.006322 0.014822 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000151 17 H 0.000006 0.000142 0.000031 -0.000001 0.000884 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000418 19 H 0.000005 0.000038 -0.000004 0.000088 0.000717 0.000979 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042785 -0.019914 -0.002716 0.001401 -0.002160 -0.008984 2 Si 0.287650 -0.043041 0.006761 -0.002539 0.006466 -0.022952 3 C -0.027577 -0.017465 -0.002689 0.000438 0.000527 -0.000549 4 C 0.029902 0.021550 -0.001662 0.001044 -0.004258 -0.000527 5 C -0.034138 0.033487 -0.000459 -0.000640 0.000590 0.000991 6 H -0.001338 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000444 0.000005 0.000000 0.000006 0.000010 8 H -0.000989 -0.000197 -0.000041 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002999 0.003390 -0.000030 0.000002 -0.000001 -0.000051 11 H 0.007294 -0.006322 0.000118 -0.000100 0.000884 -0.000054 12 F -0.063500 0.014822 -0.000052 -0.000151 -0.000048 -0.000418 13 C 5.907091 -0.210073 -0.056760 -0.007240 -0.063351 0.407716 14 C -0.210073 5.458229 0.426559 0.384117 0.430453 -0.037202 15 H -0.056760 0.426559 0.575350 -0.030962 -0.034843 -0.005408 16 H -0.007240 0.384117 -0.030962 0.579200 -0.031248 -0.007383 17 H -0.063351 0.430453 -0.034843 -0.031248 0.573363 0.007625 18 H 0.407716 -0.037202 -0.005408 -0.007383 0.007625 0.572027 19 H 0.393330 -0.035111 0.007454 -0.007979 -0.004743 -0.031749 20 H -0.000871 0.004156 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006317 -0.009311 0.002335 -0.000076 0.000161 0.000778 19 20 21 1 C 0.001387 0.391019 0.397481 2 Si -0.008349 -0.046029 0.019524 3 C -0.013343 -0.003189 -0.016275 4 C -0.000715 0.014684 0.021333 5 C -0.000777 0.005466 -0.085707 6 H 0.000011 -0.001844 -0.011223 7 H 0.000005 -0.009016 0.007828 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000106 12 F 0.000979 -0.001221 0.000803 13 C 0.393330 -0.000871 0.006317 14 C -0.035111 0.004156 -0.009311 15 H 0.007454 -0.000064 0.002335 16 H -0.007979 -0.000002 -0.000076 17 H -0.004743 -0.000017 0.000161 18 H -0.031749 0.000080 0.000778 19 H 0.570606 -0.000091 -0.000058 20 H -0.000091 0.559609 -0.031306 21 H -0.000058 -0.031306 0.580948 Mulliken charges: 1 1 C -0.637362 2 Si 1.630863 3 C -0.721809 4 C -0.138370 5 C -0.215751 6 H 0.100805 7 H 0.113280 8 H 0.104803 9 H 0.100719 10 H 0.132895 11 H 0.113574 12 F -0.507572 13 C -0.527019 14 C -0.398207 15 H 0.117079 16 H 0.122130 17 H 0.120418 18 H 0.126034 19 H 0.128303 20 H 0.118964 21 H 0.116223 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402176 2 Si 1.630863 3 C -0.475340 4 C 0.067152 5 C -0.001666 12 F -0.507572 13 C -0.272682 14 C -0.038579 APT charges: 1 1 C -0.291389 2 Si 1.590150 3 C -0.290702 4 C 0.116017 5 C 0.116858 6 H -0.057617 7 H -0.039664 8 H -0.043312 9 H -0.054007 10 H -0.016406 11 H -0.003368 12 F -0.713541 13 C -0.273945 14 C 0.085220 15 H -0.014373 16 H -0.032778 17 H -0.014754 18 H -0.021413 19 H -0.022201 20 H -0.010591 21 H -0.008181 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310162 2 Si 1.590150 3 C -0.310477 4 C 0.018697 5 C 0.019577 12 F -0.713541 13 C -0.317559 14 C 0.023315 Electronic spatial extent (au): = 1261.2561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1629 Y= -1.8889 Z= 0.2210 Tot= 1.9088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2517 YY= -63.2936 ZZ= -57.1733 XY= 0.9080 XZ= -0.1696 YZ= 0.5819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6545 YY= -4.3874 ZZ= 1.7329 XY= 0.9080 XZ= -0.1696 YZ= 0.5819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5827 YYY= 2.5817 ZZZ= -1.9529 XYY= 1.7064 XXY= 7.0785 XXZ= -1.6469 XZZ= -2.3419 YZZ= 6.5718 YYZ= 1.9389 XYZ= -1.0112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3127 YYYY= -477.1935 ZZZZ= -333.1966 XXXY= -3.0277 XXXZ= -3.0330 YYYX= -1.3400 YYYZ= 0.2201 ZZZX= 0.9988 ZZZY= -3.3361 XXYY= -232.3287 XXZZ= -211.0948 YYZZ= -123.8571 XXYZ= -2.4296 YYXZ= 1.2434 ZZXY= -1.3283 N-N= 4.865596677302D+02 E-N=-2.449419986376D+03 KE= 6.240341349862D+02 Exact polarizability: 102.748 -1.172 85.476 0.212 0.955 86.926 Approx polarizability: 131.154 -1.731 123.962 0.045 -0.092 124.112 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 0.000058586 -0.000003674 0.000015203 2 14 0.000402051 -0.000177140 -0.000184699 3 6 0.000064194 0.000013578 0.000075348 4 6 -0.000001116 -0.000033889 -0.000040153 5 6 -0.000102541 0.000069595 0.000006703 6 1 -0.000021530 -0.000006421 0.000001959 7 1 0.000008861 -0.000005590 0.000002287 8 1 -0.000009137 0.000000010 -0.000010724 9 1 0.000004925 -0.000002628 0.000004382 10 1 -0.000019946 0.000015342 0.000004108 11 1 -0.000026577 0.000014647 0.000021178 12 9 -0.000023448 0.000072233 0.000009662 13 6 -0.000370698 -0.000782892 0.000239208 14 6 0.000549194 0.000952777 -0.000232325 15 1 -0.000079248 0.000065222 0.000033292 16 1 0.000000388 0.000307339 0.000010672 17 1 -0.000094886 -0.000064336 0.000010333 18 1 -0.000240269 -0.000256894 0.000019706 19 1 -0.000103552 -0.000166470 0.000017453 20 1 -0.000015411 0.000001613 0.000001277 21 1 0.000020160 -0.000012422 -0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952777 RMS 0.000203999 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 486.5848060006 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000036 0.000003 -0.000070 Rot= 1.000000 -0.000015 0.000006 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034456867 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62976999D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64779 -10.17169 -10.17092 -10.17069 Alpha occ. eigenvalues -- -10.16096 -10.15289 -10.15248 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16472 -0.80773 -0.76301 Alpha occ. eigenvalues -- -0.71198 -0.65127 -0.62386 -0.57006 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45098 -0.43867 -0.43132 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37841 -0.37628 -0.36815 Alpha occ. eigenvalues -- -0.35916 -0.35473 -0.34042 -0.33042 -0.28897 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04936 0.05360 0.05669 Alpha virt. eigenvalues -- 0.06874 0.07180 0.07509 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10437 0.10909 0.12182 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13105 0.13625 0.14211 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15257 0.16143 0.17422 Alpha virt. eigenvalues -- 0.17602 0.18217 0.19566 0.20344 0.20766 Alpha virt. eigenvalues -- 0.21190 0.21910 0.22980 0.23765 0.24747 Alpha virt. eigenvalues -- 0.25461 0.26355 0.27779 0.28759 0.29154 Alpha virt. eigenvalues -- 0.29819 0.30386 0.31737 0.33195 0.34119 Alpha virt. eigenvalues -- 0.34244 0.34826 0.35664 0.36660 0.38187 Alpha virt. eigenvalues -- 0.38793 0.39362 0.41734 0.42023 0.43336 Alpha virt. eigenvalues -- 0.44563 0.46485 0.46950 0.47232 0.48653 Alpha virt. eigenvalues -- 0.52124 0.53051 0.53813 0.54483 0.55811 Alpha virt. eigenvalues -- 0.56772 0.57614 0.59133 0.60154 0.61176 Alpha virt. eigenvalues -- 0.61992 0.62495 0.63755 0.64068 0.65549 Alpha virt. eigenvalues -- 0.66372 0.67387 0.67772 0.70195 0.71172 Alpha virt. eigenvalues -- 0.71520 0.72971 0.73699 0.74199 0.74953 Alpha virt. eigenvalues -- 0.75116 0.75315 0.77323 0.78803 0.81010 Alpha virt. eigenvalues -- 0.82273 0.84565 0.87341 0.89162 0.90703 Alpha virt. eigenvalues -- 0.91354 0.93597 0.95381 0.96957 1.01114 Alpha virt. eigenvalues -- 1.02404 1.04609 1.05696 1.07065 1.09995 Alpha virt. eigenvalues -- 1.12090 1.14525 1.17302 1.18964 1.20865 Alpha virt. eigenvalues -- 1.23260 1.23719 1.25530 1.27655 1.29243 Alpha virt. eigenvalues -- 1.30105 1.31263 1.31630 1.34067 1.38578 Alpha virt. eigenvalues -- 1.38830 1.39744 1.39984 1.41723 1.45640 Alpha virt. eigenvalues -- 1.47310 1.48568 1.49190 1.50190 1.52310 Alpha virt. eigenvalues -- 1.58035 1.66706 1.67297 1.69516 1.70815 Alpha virt. eigenvalues -- 1.72967 1.76193 1.79932 1.81802 1.83309 Alpha virt. eigenvalues -- 1.84382 1.85665 1.86244 1.88311 1.89871 Alpha virt. eigenvalues -- 1.92661 1.94780 1.96253 1.98890 2.01779 Alpha virt. eigenvalues -- 2.04192 2.07651 2.09454 2.13594 2.14819 Alpha virt. eigenvalues -- 2.16202 2.17683 2.21127 2.22210 2.23689 Alpha virt. eigenvalues -- 2.25167 2.26045 2.26542 2.28142 2.30217 Alpha virt. eigenvalues -- 2.32155 2.33006 2.35843 2.36247 2.37933 Alpha virt. eigenvalues -- 2.40363 2.41719 2.44552 2.44880 2.46989 Alpha virt. eigenvalues -- 2.52277 2.55806 2.56828 2.61365 2.64129 Alpha virt. eigenvalues -- 2.72532 2.74262 2.74759 2.77004 2.78309 Alpha virt. eigenvalues -- 2.80600 2.81592 2.82780 2.83621 2.85147 Alpha virt. eigenvalues -- 2.86583 2.89635 2.91928 2.99967 3.02731 Alpha virt. eigenvalues -- 3.11937 3.20036 3.21981 3.23093 3.25898 Alpha virt. eigenvalues -- 3.27560 3.28653 3.32025 3.34377 3.38662 Alpha virt. eigenvalues -- 3.38808 3.41016 3.44240 3.45005 3.45815 Alpha virt. eigenvalues -- 3.49138 3.51549 3.53013 3.55062 3.55880 Alpha virt. eigenvalues -- 3.56946 3.59708 3.61078 3.62669 3.63869 Alpha virt. eigenvalues -- 3.64892 3.66586 3.68729 3.74386 3.75826 Alpha virt. eigenvalues -- 3.79431 3.81488 3.86315 3.89833 3.92621 Alpha virt. eigenvalues -- 4.18889 4.19511 4.21258 4.22524 4.23403 Alpha virt. eigenvalues -- 4.27870 4.31302 4.39688 4.41869 4.42476 Alpha virt. eigenvalues -- 4.46314 5.98021 6.39850 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22906 9.28030 9.46731 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73866 23.84947 23.90003 Alpha virt. eigenvalues -- 23.96664 23.99116 24.01623 24.05160 66.89882 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566533 0.298148 0.093278 -0.119826 0.139085 -0.027104 2 Si 0.298148 11.495438 0.258307 -0.067269 -0.129587 -0.003184 3 C 0.093278 0.258307 5.708611 0.047333 -0.023435 0.011760 4 C -0.119826 -0.067269 0.047333 5.392994 0.109306 -0.037445 5 C 0.139085 -0.129587 -0.023435 0.109306 5.464729 0.412220 6 H -0.027104 -0.003184 0.011760 -0.037445 0.412220 0.606133 7 H -0.058581 0.025291 -0.015648 -0.032862 0.417806 -0.039867 8 H -0.000817 0.023602 -0.075922 0.468523 -0.076182 -0.008162 9 H 0.013453 0.002213 -0.018051 0.386704 -0.027655 -0.000992 10 H -0.010167 -0.016148 0.392652 -0.040121 0.015406 -0.000184 11 H -0.005319 -0.024145 0.395145 -0.029548 0.016588 -0.000180 12 F 0.034405 0.308723 0.027481 -0.020965 -0.021088 -0.000085 13 C -0.042894 0.287320 -0.026997 0.029818 -0.034174 -0.001350 14 C -0.020234 -0.042999 -0.017725 0.021580 0.033610 0.000584 15 H -0.002791 0.006900 -0.002653 -0.001736 -0.000393 0.000026 16 H 0.001413 -0.002557 0.000439 0.001061 -0.000644 -0.000002 17 H -0.002162 0.006241 0.000554 -0.004260 0.000625 0.000003 18 H -0.008926 -0.022783 -0.000550 -0.000533 0.000972 -0.000000 19 H 0.001359 -0.008331 -0.013174 -0.000740 -0.000743 0.000010 20 H 0.390825 -0.045961 -0.003192 0.014660 0.005596 -0.001851 21 H 0.397414 0.019233 -0.016317 0.021496 -0.085680 -0.011194 7 8 9 10 11 12 1 C -0.058581 -0.000817 0.013453 -0.010167 -0.005319 0.034405 2 Si 0.025291 0.023602 0.002213 -0.016148 -0.024145 0.308723 3 C -0.015648 -0.075922 -0.018051 0.392652 0.395145 0.027481 4 C -0.032862 0.468523 0.386704 -0.040121 -0.029548 -0.020965 5 C 0.417806 -0.076182 -0.027655 0.015406 0.016588 -0.021088 6 H -0.039867 -0.008162 -0.000992 -0.000184 -0.000180 -0.000085 7 H 0.592641 0.007960 -0.008227 0.000927 -0.000211 -0.000999 8 H 0.007960 0.600095 -0.039826 0.007420 -0.010806 -0.000141 9 H -0.008227 -0.039826 0.604993 -0.011759 -0.000571 -0.000024 10 H 0.000927 0.007420 -0.011759 0.561470 -0.030176 -0.002448 11 H -0.000211 -0.010806 -0.000571 -0.030176 0.572496 0.000764 12 F -0.000999 -0.000141 -0.000024 -0.002448 0.000764 9.230673 13 C 0.000012 -0.000970 -0.000652 -0.003011 0.007328 -0.063499 14 C -0.000442 -0.000196 -0.000065 0.003412 -0.006401 0.014803 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000120 -0.000050 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000142 0.000031 -0.000001 0.000894 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000410 19 H 0.000005 0.000038 -0.000004 0.000088 0.000711 0.000991 20 H -0.009000 -0.000133 -0.000195 -0.000028 0.000028 -0.001211 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000107 0.000801 13 14 15 16 17 18 1 C -0.042894 -0.020234 -0.002791 0.001413 -0.002162 -0.008926 2 Si 0.287320 -0.042999 0.006900 -0.002557 0.006241 -0.022783 3 C -0.026997 -0.017725 -0.002653 0.000439 0.000554 -0.000550 4 C 0.029818 0.021580 -0.001736 0.001061 -0.004260 -0.000533 5 C -0.034174 0.033610 -0.000393 -0.000644 0.000625 0.000972 6 H -0.001350 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000012 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.000970 -0.000196 -0.000039 -0.000010 0.000142 0.000008 9 H -0.000652 -0.000065 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003011 0.003412 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007328 -0.006401 0.000120 -0.000101 0.000894 -0.000054 12 F -0.063499 0.014803 -0.000050 -0.000153 -0.000048 -0.000410 13 C 5.910933 -0.213388 -0.056470 -0.007684 -0.063771 0.407860 14 C -0.213388 5.461978 0.426432 0.384246 0.430821 -0.037772 15 H -0.056470 0.426432 0.575274 -0.030959 -0.034854 -0.005453 16 H -0.007684 0.384246 -0.030959 0.580048 -0.031365 -0.007514 17 H -0.063771 0.430821 -0.034854 -0.031365 0.573708 0.007721 18 H 0.407860 -0.037772 -0.005453 -0.007514 0.007721 0.572641 19 H 0.393986 -0.035718 0.007498 -0.008165 -0.004840 -0.031832 20 H -0.000920 0.004170 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006391 -0.009201 0.002314 -0.000078 0.000159 0.000774 19 20 21 1 C 0.001359 0.390825 0.397414 2 Si -0.008331 -0.045961 0.019233 3 C -0.013174 -0.003192 -0.016317 4 C -0.000740 0.014660 0.021496 5 C -0.000743 0.005596 -0.085680 6 H 0.000010 -0.001851 -0.011194 7 H 0.000005 -0.009000 0.007828 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000711 0.000028 -0.000107 12 F 0.000991 -0.001211 0.000801 13 C 0.393986 -0.000920 0.006391 14 C -0.035718 0.004170 -0.009201 15 H 0.007498 -0.000062 0.002314 16 H -0.008165 -0.000002 -0.000078 17 H -0.004840 -0.000017 0.000159 18 H -0.031832 0.000079 0.000774 19 H 0.570991 -0.000090 -0.000059 20 H -0.000090 0.559468 -0.031253 21 H -0.000059 -0.031253 0.580763 Mulliken charges: 1 1 C -0.637093 2 Si 1.631548 3 C -0.721897 4 C -0.138172 5 C -0.216362 6 H 0.100862 7 H 0.113347 8 H 0.104820 9 H 0.100716 10 H 0.132916 11 H 0.113545 12 F -0.507519 13 C -0.527869 14 C -0.397497 15 H 0.116923 16 H 0.122025 17 H 0.120414 18 H 0.125802 19 H 0.128016 20 H 0.119090 21 H 0.116384 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401619 2 Si 1.631548 3 C -0.475436 4 C 0.067364 5 C -0.002153 12 F -0.507519 13 C -0.274050 14 C -0.038135 APT charges: 1 1 C -0.291414 2 Si 1.590023 3 C -0.290781 4 C 0.116015 5 C 0.116839 6 H -0.057471 7 H -0.039646 8 H -0.043304 9 H -0.054061 10 H -0.016422 11 H -0.003275 12 F -0.713654 13 C -0.273175 14 C 0.085179 15 H -0.014271 16 H -0.033239 17 H -0.014876 18 H -0.021851 19 H -0.022063 20 H -0.010489 21 H -0.008065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309968 2 Si 1.590023 3 C -0.310478 4 C 0.018650 5 C 0.019722 12 F -0.713654 13 C -0.317088 14 C 0.022793 Electronic spatial extent (au): = 1261.1651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1606 Y= -1.8896 Z= 0.2246 Tot= 1.9096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2368 YY= -63.3130 ZZ= -57.1676 XY= 0.9040 XZ= -0.1598 YZ= 0.5850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6690 YY= -4.4072 ZZ= 1.7382 XY= 0.9040 XZ= -0.1598 YZ= 0.5850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6091 YYY= 2.6003 ZZZ= -1.9379 XYY= 1.7684 XXY= 7.1100 XXZ= -1.6728 XZZ= -2.3445 YZZ= 6.5594 YYZ= 1.9519 XYZ= -1.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1717 YYYY= -477.0134 ZZZZ= -333.1410 XXXY= -3.2193 XXXZ= -2.8399 YYYX= -1.4142 YYYZ= 0.1738 ZZZX= 0.9895 ZZZY= -3.3421 XXYY= -232.5160 XXZZ= -211.0834 YYZZ= -123.7902 XXYZ= -2.4195 YYXZ= 1.2257 ZZXY= -1.2941 N-N= 4.865848060006D+02 E-N=-2.449473248023D+03 KE= 6.240382186440D+02 Exact polarizability: 102.753 -1.180 85.432 0.214 0.963 86.915 Approx polarizability: 131.170 -1.742 123.894 0.051 -0.074 124.094 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 0.000004618 -0.000067586 0.000161665 2 14 -0.000166408 0.000006059 -0.000669721 3 6 0.000087417 0.000085773 0.000153711 4 6 0.000108750 -0.000169252 -0.000111065 5 6 -0.000187684 0.000238594 -0.000050628 6 1 -0.000068305 -0.000033546 -0.000002831 7 1 0.000039975 -0.000004677 0.000044239 8 1 0.000012706 -0.000007023 0.000021993 9 1 -0.000001025 -0.000021167 -0.000022585 10 1 0.000016508 -0.000013757 -0.000007891 11 1 -0.000062370 0.000042709 0.000036243 12 9 0.000016655 -0.000025531 0.000048889 13 6 0.000119286 0.000230932 0.000598446 14 6 -0.000178073 -0.000280657 -0.000505035 15 1 0.000055898 0.000249231 0.000044452 16 1 0.000005382 -0.000078194 0.000141439 17 1 0.000001551 -0.000220919 0.000101007 18 1 -0.000207892 -0.000105092 0.000000367 19 1 0.000309763 0.000215188 -0.000033000 20 1 0.000022570 -0.000012456 0.000016990 21 1 0.000070679 -0.000028630 0.000033314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669721 RMS 0.000172016 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 486.5733392861 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000036 -0.000003 0.000070 Rot= 1.000000 0.000015 -0.000006 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034456853 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 0.62976520D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64785 -10.17178 -10.17082 -10.17079 Alpha occ. eigenvalues -- -10.16104 -10.15267 -10.15262 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16480 -0.80766 -0.76282 Alpha occ. eigenvalues -- -0.71199 -0.65122 -0.62401 -0.57001 -0.51306 Alpha occ. eigenvalues -- -0.47217 -0.46862 -0.45072 -0.43871 -0.43132 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37846 -0.37622 -0.36809 Alpha occ. eigenvalues -- -0.35927 -0.35471 -0.34034 -0.33046 -0.28895 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04941 0.05362 0.05666 Alpha virt. eigenvalues -- 0.06875 0.07182 0.07508 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10455 0.10887 0.12181 Alpha virt. eigenvalues -- 0.12252 0.12927 0.13106 0.13633 0.14208 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15254 0.16149 0.17426 Alpha virt. eigenvalues -- 0.17590 0.18214 0.19565 0.20325 0.20789 Alpha virt. eigenvalues -- 0.21174 0.21921 0.22979 0.23767 0.24730 Alpha virt. eigenvalues -- 0.25465 0.26354 0.27777 0.28771 0.29166 Alpha virt. eigenvalues -- 0.29827 0.30369 0.31745 0.33215 0.34107 Alpha virt. eigenvalues -- 0.34233 0.34814 0.35666 0.36660 0.38207 Alpha virt. eigenvalues -- 0.38759 0.39368 0.41730 0.42022 0.43338 Alpha virt. eigenvalues -- 0.44570 0.46486 0.46952 0.47251 0.48669 Alpha virt. eigenvalues -- 0.52113 0.53028 0.53791 0.54464 0.55795 Alpha virt. eigenvalues -- 0.56746 0.57592 0.59139 0.60168 0.61158 Alpha virt. eigenvalues -- 0.62038 0.62495 0.63775 0.64072 0.65537 Alpha virt. eigenvalues -- 0.66371 0.67404 0.67784 0.70180 0.71184 Alpha virt. eigenvalues -- 0.71527 0.72957 0.73690 0.74229 0.74977 Alpha virt. eigenvalues -- 0.75087 0.75290 0.77380 0.78782 0.81031 Alpha virt. eigenvalues -- 0.82261 0.84552 0.87347 0.89087 0.90707 Alpha virt. eigenvalues -- 0.91433 0.93588 0.95310 0.96956 1.01138 Alpha virt. eigenvalues -- 1.02386 1.04540 1.05744 1.07090 1.09970 Alpha virt. eigenvalues -- 1.12149 1.14549 1.17264 1.18954 1.20848 Alpha virt. eigenvalues -- 1.23250 1.23722 1.25486 1.27694 1.29212 Alpha virt. eigenvalues -- 1.30106 1.31253 1.31607 1.34039 1.38591 Alpha virt. eigenvalues -- 1.38838 1.39737 1.39987 1.41718 1.45639 Alpha virt. eigenvalues -- 1.47298 1.48588 1.49189 1.50207 1.52294 Alpha virt. eigenvalues -- 1.58024 1.66608 1.67341 1.69517 1.70894 Alpha virt. eigenvalues -- 1.72832 1.76228 1.79943 1.81881 1.83359 Alpha virt. eigenvalues -- 1.84423 1.85610 1.86234 1.88299 1.89851 Alpha virt. eigenvalues -- 1.92585 1.94719 1.96160 1.99131 2.01770 Alpha virt. eigenvalues -- 2.04239 2.07625 2.09462 2.13548 2.14703 Alpha virt. eigenvalues -- 2.16244 2.17670 2.21145 2.22207 2.23635 Alpha virt. eigenvalues -- 2.25252 2.26051 2.26551 2.28116 2.30181 Alpha virt. eigenvalues -- 2.32127 2.33059 2.35847 2.36176 2.37930 Alpha virt. eigenvalues -- 2.40349 2.41737 2.44484 2.44991 2.46935 Alpha virt. eigenvalues -- 2.52224 2.55837 2.56876 2.61349 2.64118 Alpha virt. eigenvalues -- 2.72561 2.74208 2.74765 2.77049 2.78318 Alpha virt. eigenvalues -- 2.80607 2.81581 2.82759 2.83715 2.85110 Alpha virt. eigenvalues -- 2.86570 2.89640 2.91884 2.99932 3.02762 Alpha virt. eigenvalues -- 3.11896 3.19959 3.21989 3.23061 3.25784 Alpha virt. eigenvalues -- 3.27584 3.28610 3.32007 3.34377 3.38562 Alpha virt. eigenvalues -- 3.38847 3.41070 3.44286 3.45041 3.45803 Alpha virt. eigenvalues -- 3.49114 3.51548 3.53113 3.54997 3.55886 Alpha virt. eigenvalues -- 3.56955 3.59762 3.61071 3.62667 3.63819 Alpha virt. eigenvalues -- 3.64827 3.66617 3.68778 3.74330 3.75871 Alpha virt. eigenvalues -- 3.79425 3.81485 3.86286 3.89821 3.92639 Alpha virt. eigenvalues -- 4.18840 4.19491 4.21266 4.22507 4.23418 Alpha virt. eigenvalues -- 4.27906 4.31321 4.39625 4.41760 4.42408 Alpha virt. eigenvalues -- 4.46275 5.98006 6.39843 6.43015 6.48871 Alpha virt. eigenvalues -- 9.10147 9.10412 9.22897 9.28033 9.46736 Alpha virt. eigenvalues -- 11.54147 11.68304 11.73872 23.84951 23.89923 Alpha virt. eigenvalues -- 23.96678 23.99097 24.01646 24.05151 66.89882 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564976 0.297920 0.092860 -0.119433 0.139351 -0.027329 2 Si 0.297920 11.497218 0.259017 -0.067215 -0.131151 -0.003115 3 C 0.092860 0.259017 5.711788 0.045328 -0.023382 0.011708 4 C -0.119433 -0.067215 0.045328 5.393043 0.110740 -0.037332 5 C 0.139351 -0.131151 -0.023382 0.110740 5.464208 0.412060 6 H -0.027329 -0.003115 0.011708 -0.037332 0.412060 0.606583 7 H -0.058309 0.025330 -0.015455 -0.033005 0.417632 -0.039845 8 H -0.000739 0.023628 -0.075739 0.468301 -0.076112 -0.008206 9 H 0.013292 0.002184 -0.017947 0.386509 -0.027263 -0.000989 10 H -0.010083 -0.016241 0.392674 -0.039974 0.015237 -0.000182 11 H -0.005504 -0.024400 0.394604 -0.029186 0.016801 -0.000181 12 F 0.034491 0.308711 0.027460 -0.021032 -0.021094 -0.000085 13 C -0.042662 0.287452 -0.028413 0.030127 -0.034034 -0.001336 14 C -0.019855 -0.043873 -0.017278 0.021489 0.033818 0.000582 15 H -0.002673 0.006501 -0.002749 -0.001616 -0.000468 0.000027 16 H 0.001401 -0.002505 0.000426 0.001054 -0.000641 -0.000002 17 H -0.002143 0.006681 0.000540 -0.004305 0.000574 0.000003 18 H -0.008924 -0.022839 -0.000575 -0.000513 0.000968 -0.000000 19 H 0.001410 -0.008194 -0.013366 -0.000729 -0.000806 0.000011 20 H 0.391117 -0.046109 -0.003169 0.014641 0.005553 -0.001839 21 H 0.397757 0.019863 -0.016198 0.021174 -0.085961 -0.011281 7 8 9 10 11 12 1 C -0.058309 -0.000739 0.013292 -0.010083 -0.005504 0.034491 2 Si 0.025330 0.023628 0.002184 -0.016241 -0.024400 0.308711 3 C -0.015455 -0.075739 -0.017947 0.392674 0.394604 0.027460 4 C -0.033005 0.468301 0.386509 -0.039974 -0.029186 -0.021032 5 C 0.417632 -0.076112 -0.027263 0.015237 0.016801 -0.021094 6 H -0.039845 -0.008206 -0.000989 -0.000182 -0.000181 -0.000085 7 H 0.592585 0.007940 -0.008192 0.000917 -0.000212 -0.000989 8 H 0.007940 0.600035 -0.039809 0.007407 -0.010778 -0.000140 9 H -0.008192 -0.039809 0.604774 -0.011744 -0.000573 -0.000026 10 H 0.000917 0.007407 -0.011744 0.561332 -0.030130 -0.002422 11 H -0.000212 -0.010778 -0.000573 -0.030130 0.572468 0.000760 12 F -0.000989 -0.000140 -0.000026 -0.002422 0.000760 9.230788 13 C -0.000009 -0.000998 -0.000668 -0.003030 0.007342 -0.063633 14 C -0.000457 -0.000225 -0.000050 0.003378 -0.006187 0.014863 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000148 0.000030 0.000001 0.000859 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000383 19 H 0.000006 0.000039 -0.000004 0.000087 0.000718 0.000983 20 H -0.009033 -0.000133 -0.000195 -0.000028 0.000028 -0.001231 21 H 0.007832 0.000596 -0.000094 -0.000172 -0.000105 0.000802 13 14 15 16 17 18 1 C -0.042662 -0.019855 -0.002673 0.001401 -0.002143 -0.008924 2 Si 0.287452 -0.043873 0.006501 -0.002505 0.006681 -0.022839 3 C -0.028413 -0.017278 -0.002749 0.000426 0.000540 -0.000575 4 C 0.030127 0.021489 -0.001616 0.001054 -0.004305 -0.000513 5 C -0.034034 0.033818 -0.000468 -0.000641 0.000574 0.000968 6 H -0.001336 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000457 0.000005 0.000000 0.000007 0.000010 8 H -0.000998 -0.000225 -0.000041 -0.000009 0.000148 0.000008 9 H -0.000668 -0.000050 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003030 0.003378 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007342 -0.006187 0.000117 -0.000100 0.000859 -0.000056 12 F -0.063633 0.014863 -0.000054 -0.000152 -0.000046 -0.000383 13 C 5.910685 -0.212624 -0.057420 -0.007465 -0.062760 0.408502 14 C -0.212624 5.461295 0.427045 0.384127 0.430069 -0.037752 15 H -0.057420 0.427045 0.575756 -0.031095 -0.034840 -0.005502 16 H -0.007465 0.384127 -0.031095 0.579681 -0.031173 -0.007505 17 H -0.062760 0.430069 -0.034840 -0.031173 0.573124 0.007625 18 H 0.408502 -0.037752 -0.005502 -0.007505 0.007625 0.572036 19 H 0.393015 -0.035326 0.007541 -0.008034 -0.004740 -0.031803 20 H -0.000871 0.004179 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006314 -0.009477 0.002361 -0.000077 0.000164 0.000772 19 20 21 1 C 0.001410 0.391117 0.397757 2 Si -0.008194 -0.046109 0.019863 3 C -0.013366 -0.003169 -0.016198 4 C -0.000729 0.014641 0.021174 5 C -0.000806 0.005553 -0.085961 6 H 0.000011 -0.001839 -0.011281 7 H 0.000006 -0.009033 0.007832 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000718 0.000028 -0.000105 12 F 0.000983 -0.001231 0.000802 13 C 0.393015 -0.000871 0.006314 14 C -0.035326 0.004179 -0.009477 15 H 0.007541 -0.000065 0.002361 16 H -0.008034 -0.000002 -0.000077 17 H -0.004740 -0.000017 0.000164 18 H -0.031803 0.000081 0.000772 19 H 0.571119 -0.000091 -0.000056 20 H -0.000091 0.559686 -0.031349 21 H -0.000056 -0.031349 0.581087 Mulliken charges: 1 1 C -0.636920 2 Si 1.631139 3 C -0.722134 4 C -0.138065 5 C -0.216030 6 H 0.100750 7 H 0.113243 8 H 0.104829 9 H 0.100759 10 H 0.133053 11 H 0.113715 12 F -0.507571 13 C -0.527512 14 C -0.397742 15 H 0.117202 16 H 0.122070 17 H 0.120200 18 H 0.125895 19 H 0.128221 20 H 0.118847 21 H 0.116051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402022 2 Si 1.631139 3 C -0.475365 4 C 0.067523 5 C -0.002038 12 F -0.507571 13 C -0.273397 14 C -0.038270 APT charges: 1 1 C -0.291451 2 Si 1.590070 3 C -0.290635 4 C 0.115987 5 C 0.116855 6 H -0.057824 7 H -0.039650 8 H -0.043230 9 H -0.053858 10 H -0.016223 11 H -0.003355 12 F -0.713583 13 C -0.273535 14 C 0.085221 15 H -0.014580 16 H -0.033033 17 H -0.014564 18 H -0.021001 19 H -0.022798 20 H -0.010600 21 H -0.008213 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310264 2 Si 1.590070 3 C -0.310213 4 C 0.018899 5 C 0.019380 12 F -0.713583 13 C -0.317334 14 C 0.023044 Electronic spatial extent (au): = 1261.2016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1626 Y= -1.8900 Z= 0.2148 Tot= 1.9091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2477 YY= -63.3017 ZZ= -57.1691 XY= 0.9033 XZ= -0.1863 YZ= 0.5816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6585 YY= -4.3955 ZZ= 1.7370 XY= 0.9033 XZ= -0.1863 YZ= 0.5816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6133 YYY= 2.5802 ZZZ= -1.9685 XYY= 1.7476 XXY= 7.1069 XXZ= -1.6048 XZZ= -2.3471 YZZ= 6.5752 YYZ= 1.9047 XYZ= -1.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3206 YYYY= -477.0398 ZZZZ= -333.1904 XXXY= -3.1277 XXXZ= -3.3395 YYYX= -1.3773 YYYZ= 0.3022 ZZZX= 1.0009 ZZZY= -3.3526 XXYY= -232.4121 XXZZ= -211.0696 YYZZ= -123.8511 XXYZ= -2.3997 YYXZ= 1.3066 ZZXY= -1.3151 N-N= 4.865733392861D+02 E-N=-2.449449276361D+03 KE= 6.240366334593D+02 Exact polarizability: 102.748 -1.179 85.448 0.209 0.947 86.927 Approx polarizability: 131.157 -1.742 123.916 0.038 -0.110 124.115 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 -0.000004470 0.000064701 -0.000159802 2 14 0.000166900 -0.000006172 0.000671217 3 6 -0.000087747 -0.000083248 -0.000153954 4 6 -0.000108910 0.000170357 0.000109711 5 6 0.000188294 -0.000239778 0.000050686 6 1 0.000068192 0.000031247 0.000001305 7 1 -0.000040046 0.000003271 -0.000042310 8 1 -0.000012783 0.000007743 -0.000025282 9 1 0.000000878 0.000023397 0.000020791 10 1 -0.000016799 0.000017496 0.000009627 11 1 0.000062554 -0.000038347 -0.000036735 12 9 -0.000016698 0.000025627 -0.000043802 13 6 -0.000125805 -0.000220866 -0.000602473 14 6 0.000179256 0.000272301 0.000505297 15 1 -0.000059096 -0.000249226 -0.000054556 16 1 -0.000001740 0.000078544 -0.000143167 17 1 -0.000003120 0.000223890 -0.000098765 18 1 0.000209393 0.000101525 -0.000003950 19 1 -0.000305421 -0.000216143 0.000045134 20 1 -0.000022458 0.000008379 -0.000014663 21 1 -0.000070377 0.000025301 -0.000034309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671217 RMS 0.000172018 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 486.5450884046 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000104 -0.000035 -0.000006 Rot= 1.000000 -0.000002 -0.000002 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) = -626.034456346 A.U. after 7 cycles NFock= 7 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 0.62924041D+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= 6.63D+01 1.75D+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= 4.46D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10959 -24.64771 -10.17173 -10.17090 -10.17085 Alpha occ. eigenvalues -- -10.16112 -10.15276 -10.15254 -5.27955 -3.64036 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16466 -0.80770 -0.76250 Alpha occ. eigenvalues -- -0.71203 -0.65122 -0.62401 -0.57003 -0.51302 Alpha occ. eigenvalues -- -0.47212 -0.46859 -0.45066 -0.43855 -0.43131 Alpha occ. eigenvalues -- -0.42200 -0.41147 -0.37801 -0.37629 -0.36816 Alpha occ. eigenvalues -- -0.35949 -0.35477 -0.34035 -0.33043 -0.28904 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01415 0.01738 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04261 0.04941 0.05361 0.05667 Alpha virt. eigenvalues -- 0.06871 0.07177 0.07511 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10226 0.10449 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12246 0.12925 0.13104 0.13631 0.14210 Alpha virt. eigenvalues -- 0.14390 0.14941 0.15263 0.16133 0.17422 Alpha virt. eigenvalues -- 0.17594 0.18214 0.19559 0.20342 0.20782 Alpha virt. eigenvalues -- 0.21188 0.21876 0.22976 0.23767 0.24735 Alpha virt. eigenvalues -- 0.25462 0.26343 0.27782 0.28763 0.29167 Alpha virt. eigenvalues -- 0.29818 0.30380 0.31736 0.33201 0.34115 Alpha virt. eigenvalues -- 0.34234 0.34813 0.35652 0.36653 0.38199 Alpha virt. eigenvalues -- 0.38774 0.39371 0.41732 0.42034 0.43345 Alpha virt. eigenvalues -- 0.44571 0.46475 0.46956 0.47231 0.48659 Alpha virt. eigenvalues -- 0.52112 0.53039 0.53805 0.54490 0.55799 Alpha virt. eigenvalues -- 0.56747 0.57590 0.59118 0.60153 0.61170 Alpha virt. eigenvalues -- 0.62019 0.62499 0.63751 0.64076 0.65511 Alpha virt. eigenvalues -- 0.66368 0.67389 0.67767 0.70192 0.71174 Alpha virt. eigenvalues -- 0.71532 0.72967 0.73686 0.74208 0.74959 Alpha virt. eigenvalues -- 0.75110 0.75307 0.77363 0.78795 0.81030 Alpha virt. eigenvalues -- 0.82260 0.84549 0.87337 0.89117 0.90651 Alpha virt. eigenvalues -- 0.91381 0.93563 0.95378 0.96957 1.01132 Alpha virt. eigenvalues -- 1.02410 1.04589 1.05727 1.07070 1.09978 Alpha virt. eigenvalues -- 1.12099 1.14535 1.17272 1.18946 1.20841 Alpha virt. eigenvalues -- 1.23258 1.23737 1.25489 1.27686 1.29226 Alpha virt. eigenvalues -- 1.30092 1.31256 1.31585 1.34058 1.38585 Alpha virt. eigenvalues -- 1.38836 1.39745 1.39991 1.41710 1.45636 Alpha virt. eigenvalues -- 1.47284 1.48573 1.49196 1.50197 1.52300 Alpha virt. eigenvalues -- 1.58036 1.66648 1.67310 1.69520 1.70867 Alpha virt. eigenvalues -- 1.72962 1.76186 1.79926 1.81805 1.83297 Alpha virt. eigenvalues -- 1.84384 1.85616 1.86232 1.88289 1.89905 Alpha virt. eigenvalues -- 1.92590 1.94753 1.96277 1.99001 2.01790 Alpha virt. eigenvalues -- 2.04171 2.07654 2.09455 2.13575 2.14779 Alpha virt. eigenvalues -- 2.16221 2.17626 2.21122 2.22218 2.23657 Alpha virt. eigenvalues -- 2.25218 2.26039 2.26561 2.28115 2.30195 Alpha virt. eigenvalues -- 2.32169 2.32984 2.35849 2.36227 2.37933 Alpha virt. eigenvalues -- 2.40353 2.41722 2.44532 2.44934 2.46918 Alpha virt. eigenvalues -- 2.52282 2.55861 2.56851 2.61333 2.64022 Alpha virt. eigenvalues -- 2.72488 2.74234 2.74758 2.77017 2.78303 Alpha virt. eigenvalues -- 2.80623 2.81569 2.82772 2.83664 2.85079 Alpha virt. eigenvalues -- 2.86568 2.89615 2.91874 2.99958 3.02755 Alpha virt. eigenvalues -- 3.11779 3.19939 3.21919 3.22952 3.25810 Alpha virt. eigenvalues -- 3.27567 3.28642 3.31934 3.34379 3.38685 Alpha virt. eigenvalues -- 3.39011 3.41070 3.44242 3.44985 3.45818 Alpha virt. eigenvalues -- 3.49143 3.51572 3.53073 3.55015 3.55901 Alpha virt. eigenvalues -- 3.56938 3.59720 3.61053 3.62657 3.63826 Alpha virt. eigenvalues -- 3.64850 3.66632 3.68754 3.74369 3.75855 Alpha virt. eigenvalues -- 3.79411 3.81502 3.86254 3.89842 3.92629 Alpha virt. eigenvalues -- 4.18857 4.19511 4.21232 4.22488 4.23416 Alpha virt. eigenvalues -- 4.27882 4.31314 4.39482 4.41570 4.42340 Alpha virt. eigenvalues -- 4.46299 5.98011 6.39852 6.43022 6.48874 Alpha virt. eigenvalues -- 9.10160 9.10422 9.22913 9.28042 9.46740 Alpha virt. eigenvalues -- 11.54145 11.68280 11.73885 23.84952 23.89830 Alpha virt. eigenvalues -- 23.96680 23.99101 24.01620 24.05157 66.89891 Alpha virt. eigenvalues -- 141.47713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565848 0.298377 0.092821 -0.119501 0.138412 -0.027258 2 Si 0.298377 11.495678 0.258567 -0.067420 -0.130062 -0.003165 3 C 0.092821 0.258567 5.711404 0.046471 -0.024100 0.011727 4 C -0.119501 -0.067420 0.046471 5.392278 0.110366 -0.037397 5 C 0.138412 -0.130062 -0.024100 0.110366 5.465625 0.412224 6 H -0.027258 -0.003165 0.011727 -0.037397 0.412224 0.606347 7 H -0.058310 0.025284 -0.015584 -0.032825 0.417517 -0.039855 8 H -0.000686 0.023635 -0.075872 0.468455 -0.076223 -0.008153 9 H 0.013376 0.002162 -0.017835 0.386451 -0.027449 -0.000990 10 H -0.010093 -0.016224 0.392564 -0.040006 0.015347 -0.000182 11 H -0.005429 -0.024310 0.394893 -0.029392 0.016734 -0.000181 12 F 0.034476 0.308818 0.027349 -0.020876 -0.021196 -0.000085 13 C -0.042847 0.287326 -0.027840 0.030145 -0.034049 -0.001344 14 C -0.020130 -0.043754 -0.017362 0.021376 0.033784 0.000583 15 H -0.002768 0.006563 -0.002675 -0.001698 -0.000339 0.000026 16 H 0.001412 -0.002451 0.000430 0.001063 -0.000653 -0.000002 17 H -0.002150 0.006387 0.000509 -0.004268 0.000629 0.000003 18 H -0.008910 -0.022623 -0.000557 -0.000534 0.000971 -0.000000 19 H 0.001400 -0.008184 -0.013218 -0.000743 -0.000752 0.000010 20 H 0.390832 -0.046050 -0.003156 0.014625 0.005747 -0.001847 21 H 0.397869 0.019410 -0.016235 0.021379 -0.085993 -0.011264 7 8 9 10 11 12 1 C -0.058310 -0.000686 0.013376 -0.010093 -0.005429 0.034476 2 Si 0.025284 0.023635 0.002162 -0.016224 -0.024310 0.308818 3 C -0.015584 -0.075872 -0.017835 0.392564 0.394893 0.027349 4 C -0.032825 0.468455 0.386451 -0.040006 -0.029392 -0.020876 5 C 0.417517 -0.076223 -0.027449 0.015347 0.016734 -0.021196 6 H -0.039855 -0.008153 -0.000990 -0.000182 -0.000181 -0.000085 7 H 0.592622 0.007945 -0.008224 0.000921 -0.000213 -0.000995 8 H 0.007945 0.600077 -0.039816 0.007415 -0.010836 -0.000141 9 H -0.008224 -0.039816 0.604907 -0.011740 -0.000574 -0.000025 10 H 0.000921 0.007415 -0.011740 0.561306 -0.030136 -0.002418 11 H -0.000213 -0.010836 -0.000574 -0.030136 0.572483 0.000764 12 F -0.000995 -0.000141 -0.000025 -0.002418 0.000764 9.230974 13 C 0.000012 -0.000964 -0.000666 -0.003016 0.007280 -0.063693 14 C -0.000454 -0.000241 -0.000053 0.003379 -0.006211 0.014739 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000030 0.000001 0.000865 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000414 19 H 0.000005 0.000039 -0.000004 0.000089 0.000714 0.000972 20 H -0.008998 -0.000133 -0.000195 -0.000028 0.000028 -0.001212 21 H 0.007833 0.000594 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042847 -0.020130 -0.002768 0.001412 -0.002150 -0.008910 2 Si 0.287326 -0.043754 0.006563 -0.002451 0.006387 -0.022623 3 C -0.027840 -0.017362 -0.002675 0.000430 0.000509 -0.000557 4 C 0.030145 0.021376 -0.001698 0.001063 -0.004268 -0.000534 5 C -0.034049 0.033784 -0.000339 -0.000653 0.000629 0.000971 6 H -0.001344 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000012 -0.000454 0.000005 0.000000 0.000006 0.000010 8 H -0.000964 -0.000241 -0.000039 -0.000010 0.000148 0.000008 9 H -0.000666 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003016 0.003379 -0.000029 0.000002 0.000001 -0.000051 11 H 0.007280 -0.006211 0.000118 -0.000101 0.000865 -0.000056 12 F -0.063693 0.014739 -0.000053 -0.000152 -0.000049 -0.000414 13 C 5.906322 -0.208944 -0.056377 -0.008159 -0.062531 0.408388 14 C -0.208944 5.458717 0.426600 0.384371 0.430114 -0.037871 15 H -0.056377 0.426600 0.574965 -0.030974 -0.034830 -0.005420 16 H -0.008159 0.384371 -0.030974 0.579955 -0.031206 -0.007502 17 H -0.062531 0.430114 -0.034830 -0.031206 0.572922 0.007599 18 H 0.408388 -0.037871 -0.005420 -0.007502 0.007599 0.572143 19 H 0.393593 -0.035501 0.007447 -0.008095 -0.004738 -0.031833 20 H -0.000903 0.004172 -0.000063 -0.000002 -0.000017 0.000082 21 H 0.006355 -0.009276 0.002310 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001400 0.390832 0.397869 2 Si -0.008184 -0.046050 0.019410 3 C -0.013218 -0.003156 -0.016235 4 C -0.000743 0.014625 0.021379 5 C -0.000752 0.005747 -0.085993 6 H 0.000010 -0.001847 -0.011264 7 H 0.000005 -0.008998 0.007833 8 H 0.000039 -0.000133 0.000594 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000972 -0.001212 0.000799 13 C 0.393593 -0.000903 0.006355 14 C -0.035501 0.004172 -0.009276 15 H 0.007447 -0.000063 0.002310 16 H -0.008095 -0.000002 -0.000077 17 H -0.004738 -0.000017 0.000161 18 H -0.031833 0.000082 0.000772 19 H 0.570903 -0.000091 -0.000059 20 H -0.000091 0.559549 -0.031308 21 H -0.000059 -0.031308 0.580871 Mulliken charges: 1 1 C -0.636742 2 Si 1.632036 3 C -0.722303 4 C -0.137947 5 C -0.216539 6 H 0.100804 7 H 0.113297 8 H 0.104798 9 H 0.100733 10 H 0.133071 11 H 0.113665 12 F -0.507581 13 C -0.528090 14 C -0.398038 15 H 0.117233 16 H 0.122152 17 H 0.120416 18 H 0.125790 19 H 0.128044 20 H 0.118970 21 H 0.116232 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401540 2 Si 1.632036 3 C -0.475567 4 C 0.067583 5 C -0.002439 12 F -0.507581 13 C -0.274255 14 C -0.038237 APT charges: 1 1 C -0.291352 2 Si 1.590257 3 C -0.290566 4 C 0.116018 5 C 0.116805 6 H -0.057637 7 H -0.039653 8 H -0.043253 9 H -0.053971 10 H -0.016323 11 H -0.003288 12 F -0.713846 13 C -0.273594 14 C 0.084759 15 H -0.014300 16 H -0.033295 17 H -0.014586 18 H -0.021255 19 H -0.022282 20 H -0.010550 21 H -0.008088 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309990 2 Si 1.590257 3 C -0.310177 4 C 0.018794 5 C 0.019515 12 F -0.713846 13 C -0.317131 14 C 0.022578 Electronic spatial extent (au): = 1261.3240 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1641 Y= -1.8929 Z= 0.2197 Tot= 1.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2357 YY= -63.3062 ZZ= -57.1659 XY= 0.9019 XZ= -0.1735 YZ= 0.5833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6669 YY= -4.4036 ZZ= 1.7367 XY= 0.9019 XZ= -0.1735 YZ= 0.5833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6338 YYY= 2.5644 ZZZ= -1.9428 XYY= 1.7652 XXY= 7.1373 XXZ= -1.6380 XZZ= -2.3528 YZZ= 6.5607 YYZ= 1.9239 XYZ= -1.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2119 YYYY= -477.1655 ZZZZ= -333.1638 XXXY= -3.3225 XXXZ= -3.0869 YYYX= -1.3875 YYYZ= 0.2553 ZZZX= 1.0029 ZZZY= -3.3602 XXYY= -232.5834 XXZZ= -211.0769 YYZZ= -123.8116 XXYZ= -2.4052 YYXZ= 1.2649 ZZXY= -1.2982 N-N= 4.865450884046D+02 E-N=-2.449393242425D+03 KE= 6.240345161301D+02 Exact polarizability: 102.745 -1.183 85.469 0.211 0.954 86.925 Approx polarizability: 131.150 -1.759 123.952 0.044 -0.092 124.103 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 -0.000097354 -0.000030235 -0.000006006 2 14 -0.000060025 0.000140732 0.000027727 3 6 -0.000145211 0.000045763 -0.000062525 4 6 0.000098170 0.000024343 0.000089369 5 6 0.000072240 -0.000025903 -0.000116211 6 1 0.000016077 -0.000026969 -0.000041843 7 1 -0.000024928 0.000036414 0.000070392 8 1 0.000059622 0.000002358 0.000093249 9 1 -0.000020818 -0.000002280 -0.000035481 10 1 0.000087209 -0.000051784 0.000001536 11 1 -0.000036758 0.000048171 -0.000024413 12 9 0.000101094 0.000030299 -0.000007226 13 6 -0.000023635 -0.001411224 0.000096914 14 6 -0.000551770 0.001021087 -0.000051513 15 1 0.000142580 0.000192626 -0.000050242 16 1 0.000028577 -0.000240682 0.000012006 17 1 0.000146054 0.000216421 0.000004111 18 1 0.000118205 0.000008112 -0.000005543 19 1 0.000101913 -0.000000010 0.000001485 20 1 0.000080683 -0.000017338 -0.000002385 21 1 -0.000091927 0.000040098 0.000006601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411224 RMS 0.000243267 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 486.6131906768 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000104 0.000035 0.000006 Rot= 1.000000 0.000002 0.000002 -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) = -626.034456303 A.U. after 7 cycles NFock= 7 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 0.63024456D+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= 6.63D+01 1.75D+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= 4.45D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.16D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10970 -24.64793 -10.17174 -10.17087 -10.17060 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15256 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63627 -1.16486 -0.80769 -0.76334 Alpha occ. eigenvalues -- -0.71195 -0.65127 -0.62386 -0.57003 -0.51310 Alpha occ. eigenvalues -- -0.47219 -0.46862 -0.45104 -0.43883 -0.43133 Alpha occ. eigenvalues -- -0.42232 -0.41159 -0.37888 -0.37619 -0.36808 Alpha occ. eigenvalues -- -0.35893 -0.35467 -0.34041 -0.33045 -0.28887 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00841 0.00790 0.01414 0.01733 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04937 0.05361 0.05668 Alpha virt. eigenvalues -- 0.06878 0.07185 0.07506 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10219 0.10444 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12253 0.12925 0.13107 0.13627 0.14209 Alpha virt. eigenvalues -- 0.14392 0.14940 0.15247 0.16158 0.17426 Alpha virt. eigenvalues -- 0.17598 0.18216 0.19571 0.20327 0.20775 Alpha virt. eigenvalues -- 0.21176 0.21953 0.22983 0.23765 0.24742 Alpha virt. eigenvalues -- 0.25464 0.26366 0.27774 0.28769 0.29153 Alpha virt. eigenvalues -- 0.29828 0.30374 0.31746 0.33210 0.34113 Alpha virt. eigenvalues -- 0.34242 0.34826 0.35678 0.36667 0.38195 Alpha virt. eigenvalues -- 0.38777 0.39359 0.41733 0.42011 0.43329 Alpha virt. eigenvalues -- 0.44562 0.46496 0.46945 0.47252 0.48663 Alpha virt. eigenvalues -- 0.52125 0.53039 0.53799 0.54459 0.55807 Alpha virt. eigenvalues -- 0.56771 0.57616 0.59155 0.60169 0.61164 Alpha virt. eigenvalues -- 0.62011 0.62491 0.63779 0.64065 0.65575 Alpha virt. eigenvalues -- 0.66375 0.67403 0.67789 0.70182 0.71182 Alpha virt. eigenvalues -- 0.71515 0.72961 0.73705 0.74220 0.74972 Alpha virt. eigenvalues -- 0.75092 0.75298 0.77340 0.78790 0.81010 Alpha virt. eigenvalues -- 0.82275 0.84568 0.87351 0.89132 0.90758 Alpha virt. eigenvalues -- 0.91406 0.93622 0.95313 0.96956 1.01121 Alpha virt. eigenvalues -- 1.02380 1.04560 1.05712 1.07085 1.09988 Alpha virt. eigenvalues -- 1.12140 1.14538 1.17295 1.18972 1.20871 Alpha virt. eigenvalues -- 1.23250 1.23705 1.25529 1.27663 1.29229 Alpha virt. eigenvalues -- 1.30118 1.31259 1.31653 1.34048 1.38583 Alpha virt. eigenvalues -- 1.38832 1.39737 1.39980 1.41730 1.45643 Alpha virt. eigenvalues -- 1.47325 1.48583 1.49183 1.50200 1.52304 Alpha virt. eigenvalues -- 1.58025 1.66672 1.67323 1.69513 1.70844 Alpha virt. eigenvalues -- 1.72836 1.76234 1.79948 1.81878 1.83371 Alpha virt. eigenvalues -- 1.84420 1.85661 1.86245 1.88322 1.89816 Alpha virt. eigenvalues -- 1.92660 1.94748 1.96138 1.99018 2.01759 Alpha virt. eigenvalues -- 2.04257 2.07623 2.09461 2.13566 2.14744 Alpha virt. eigenvalues -- 2.16226 2.17727 2.21148 2.22199 2.23666 Alpha virt. eigenvalues -- 2.25201 2.26057 2.26532 2.28146 2.30203 Alpha virt. eigenvalues -- 2.32114 2.33084 2.35840 2.36200 2.37931 Alpha virt. eigenvalues -- 2.40361 2.41735 2.44500 2.44937 2.47005 Alpha virt. eigenvalues -- 2.52218 2.55784 2.56855 2.61381 2.64227 Alpha virt. eigenvalues -- 2.72605 2.74236 2.74766 2.77035 2.78323 Alpha virt. eigenvalues -- 2.80583 2.81604 2.82767 2.83671 2.85178 Alpha virt. eigenvalues -- 2.86584 2.89661 2.91939 2.99940 3.02738 Alpha virt. eigenvalues -- 3.12051 3.20058 3.22038 3.23215 3.25876 Alpha virt. eigenvalues -- 3.27580 3.28621 3.32100 3.34374 3.38485 Alpha virt. eigenvalues -- 3.38699 3.41015 3.44268 3.45077 3.45802 Alpha virt. eigenvalues -- 3.49109 3.51526 3.53052 3.55044 3.55865 Alpha virt. eigenvalues -- 3.56964 3.59750 3.61097 3.62679 3.63862 Alpha virt. eigenvalues -- 3.64869 3.66572 3.68752 3.74348 3.75842 Alpha virt. eigenvalues -- 3.79445 3.81471 3.86347 3.89812 3.92631 Alpha virt. eigenvalues -- 4.18872 4.19490 4.21293 4.22539 4.23409 Alpha virt. eigenvalues -- 4.27893 4.31308 4.39765 4.42004 4.42665 Alpha virt. eigenvalues -- 4.46292 5.98016 6.39841 6.43009 6.48866 Alpha virt. eigenvalues -- 9.10137 9.10406 9.22890 9.28021 9.46727 Alpha virt. eigenvalues -- 11.54147 11.68328 11.73853 23.84947 23.90101 Alpha virt. eigenvalues -- 23.96662 23.99112 24.01650 24.05154 66.89873 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565664 0.297681 0.093333 -0.119756 0.140015 -0.027174 2 Si 0.297681 11.496970 0.258747 -0.067051 -0.130664 -0.003134 3 C 0.093333 0.258747 5.709001 0.046183 -0.022725 0.011742 4 C -0.119756 -0.067051 0.046183 5.393763 0.109673 -0.037380 5 C 0.140015 -0.130664 -0.022725 0.109673 5.463328 0.412056 6 H -0.027174 -0.003134 0.011742 -0.037380 0.412056 0.606368 7 H -0.058579 0.025337 -0.015521 -0.033040 0.417920 -0.039858 8 H -0.000870 0.023596 -0.075789 0.468366 -0.076070 -0.008215 9 H 0.013369 0.002234 -0.018164 0.386764 -0.027469 -0.000991 10 H -0.010157 -0.016164 0.392761 -0.040091 0.015297 -0.000184 11 H -0.005395 -0.024238 0.394855 -0.029341 0.016656 -0.000180 12 F 0.034422 0.308610 0.027592 -0.021120 -0.020988 -0.000085 13 C -0.042708 0.287485 -0.027559 0.029790 -0.034164 -0.001343 14 C -0.019963 -0.043117 -0.017645 0.021693 0.033646 0.000584 15 H -0.002699 0.006838 -0.002726 -0.001655 -0.000520 0.000027 16 H 0.001402 -0.002612 0.000435 0.001053 -0.000632 -0.000002 17 H -0.002156 0.006536 0.000585 -0.004297 0.000570 0.000003 18 H -0.008941 -0.023004 -0.000568 -0.000512 0.000970 -0.000000 19 H 0.001368 -0.008350 -0.013321 -0.000726 -0.000796 0.000011 20 H 0.391108 -0.046019 -0.003204 0.014675 0.005403 -0.001842 21 H 0.397302 0.019685 -0.016282 0.021293 -0.085651 -0.011211 7 8 9 10 11 12 1 C -0.058579 -0.000870 0.013369 -0.010157 -0.005395 0.034422 2 Si 0.025337 0.023596 0.002234 -0.016164 -0.024238 0.308610 3 C -0.015521 -0.075789 -0.018164 0.392761 0.394855 0.027592 4 C -0.033040 0.468366 0.386764 -0.040091 -0.029341 -0.021120 5 C 0.417920 -0.076070 -0.027469 0.015297 0.016656 -0.020988 6 H -0.039858 -0.008215 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592604 0.007955 -0.008195 0.000924 -0.000211 -0.000994 8 H 0.007955 0.600053 -0.039819 0.007412 -0.010748 -0.000140 9 H -0.008195 -0.039819 0.604860 -0.011763 -0.000570 -0.000025 10 H 0.000924 0.007412 -0.011763 0.561496 -0.030170 -0.002452 11 H -0.000211 -0.010748 -0.000570 -0.030170 0.572481 0.000761 12 F -0.000994 -0.000140 -0.000025 -0.002452 0.000761 9.230485 13 C -0.000008 -0.001004 -0.000654 -0.003027 0.007392 -0.063432 14 C -0.000445 -0.000181 -0.000062 0.003411 -0.006377 0.014926 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000001 0.000889 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000380 19 H 0.000006 0.000038 -0.000004 0.000086 0.000715 0.001002 20 H -0.009036 -0.000133 -0.000196 -0.000028 0.000028 -0.001230 21 H 0.007827 0.000600 -0.000095 -0.000171 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042708 -0.019963 -0.002699 0.001402 -0.002156 -0.008941 2 Si 0.287485 -0.043117 0.006838 -0.002612 0.006536 -0.023004 3 C -0.027559 -0.017645 -0.002726 0.000435 0.000585 -0.000568 4 C 0.029790 0.021693 -0.001655 0.001053 -0.004297 -0.000512 5 C -0.034164 0.033646 -0.000520 -0.000632 0.000570 0.000970 6 H -0.001343 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000008 -0.000445 0.000005 0.000000 0.000007 0.000010 8 H -0.001004 -0.000181 -0.000042 -0.000009 0.000142 0.000008 9 H -0.000654 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003027 0.003411 -0.000030 0.000002 -0.000001 -0.000050 11 H 0.007392 -0.006377 0.000119 -0.000100 0.000889 -0.000054 12 F -0.063432 0.014926 -0.000051 -0.000153 -0.000046 -0.000380 13 C 5.915252 -0.217104 -0.057516 -0.006989 -0.064006 0.407980 14 C -0.217104 5.464591 0.426884 0.383998 0.430783 -0.037647 15 H -0.057516 0.426884 0.576067 -0.031080 -0.034867 -0.005536 16 H -0.006989 0.383998 -0.031080 0.579772 -0.031332 -0.007516 17 H -0.064006 0.430783 -0.034867 -0.031332 0.573915 0.007747 18 H 0.407980 -0.037647 -0.005536 -0.007516 0.007747 0.572532 19 H 0.393423 -0.035538 0.007592 -0.008103 -0.004842 -0.031808 20 H -0.000888 0.004178 -0.000064 -0.000001 -0.000018 0.000078 21 H 0.006354 -0.009405 0.002365 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001368 0.391108 0.397302 2 Si -0.008350 -0.046019 0.019685 3 C -0.013321 -0.003204 -0.016282 4 C -0.000726 0.014675 0.021293 5 C -0.000796 0.005403 -0.085651 6 H 0.000011 -0.001842 -0.011211 7 H 0.000006 -0.009036 0.007827 8 H 0.000038 -0.000133 0.000600 9 H -0.000004 -0.000196 -0.000095 10 H 0.000086 -0.000028 -0.000171 11 H 0.000715 0.000028 -0.000106 12 F 0.001002 -0.001230 0.000805 13 C 0.393423 -0.000888 0.006354 14 C -0.035538 0.004178 -0.009405 15 H 0.007592 -0.000064 0.002365 16 H -0.008103 -0.000001 -0.000077 17 H -0.004842 -0.000018 0.000161 18 H -0.031808 0.000078 0.000774 19 H 0.571201 -0.000090 -0.000056 20 H -0.000090 0.559606 -0.031294 21 H -0.000056 -0.031294 0.580980 Mulliken charges: 1 1 C -0.637266 2 Si 1.630634 3 C -0.721728 4 C -0.138285 5 C -0.215855 6 H 0.100808 7 H 0.113293 8 H 0.104851 9 H 0.100743 10 H 0.132899 11 H 0.113595 12 F -0.507505 13 C -0.527275 14 C -0.397210 15 H 0.116889 16 H 0.121946 17 H 0.120196 18 H 0.125908 19 H 0.128193 20 H 0.118967 21 H 0.116202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402097 2 Si 1.630634 3 C -0.475234 4 C 0.067309 5 C -0.001754 12 F -0.507505 13 C -0.273174 14 C -0.038179 APT charges: 1 1 C -0.291512 2 Si 1.589833 3 C -0.290850 4 C 0.115985 5 C 0.116889 6 H -0.057659 7 H -0.039643 8 H -0.043281 9 H -0.053948 10 H -0.016323 11 H -0.003342 12 F -0.713393 13 C -0.273110 14 C 0.085643 15 H -0.014554 16 H -0.032975 17 H -0.014858 18 H -0.021598 19 H -0.022577 20 H -0.010538 21 H -0.008190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310241 2 Si 1.589833 3 C -0.310514 4 C 0.018756 5 C 0.019587 12 F -0.713393 13 C -0.317284 14 C 0.023256 Electronic spatial extent (au): = 1261.0425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= -1.8867 Z= 0.2197 Tot= 1.9061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2487 YY= -63.3086 ZZ= -57.1707 XY= 0.9052 XZ= -0.1725 YZ= 0.5832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6606 YY= -4.3993 ZZ= 1.7387 XY= 0.9052 XZ= -0.1725 YZ= 0.5832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5886 YYY= 2.6163 ZZZ= -1.9635 XYY= 1.7507 XXY= 7.0799 XXZ= -1.6397 XZZ= -2.3390 YZZ= 6.5739 YYZ= 1.9327 XYZ= -1.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2810 YYYY= -476.8885 ZZZZ= -333.1672 XXXY= -3.0256 XXXZ= -3.0920 YYYX= -1.4040 YYYZ= 0.2208 ZZZX= 0.9877 ZZZY= -3.3345 XXYY= -232.3443 XXZZ= -211.0756 YYZZ= -123.8296 XXYZ= -2.4142 YYXZ= 1.2676 ZZXY= -1.3112 N-N= 4.866131906768D+02 E-N=-2.449529608538D+03 KE= 6.240403990514D+02 Exact polarizability: 102.755 -1.175 85.411 0.212 0.956 86.916 Approx polarizability: 131.177 -1.725 123.859 0.045 -0.092 124.105 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 0.000097051 0.000027617 0.000008106 2 14 0.000060190 -0.000141255 -0.000026032 3 6 0.000145146 -0.000042077 0.000061890 4 6 -0.000098340 -0.000024057 -0.000090486 5 6 -0.000071570 0.000025196 0.000115951 6 1 -0.000016002 0.000024470 0.000040576 7 1 0.000024756 -0.000037909 -0.000068507 8 1 -0.000059387 -0.000001136 -0.000096714 9 1 0.000020498 0.000004480 0.000033867 10 1 -0.000087897 0.000054849 0.000000671 11 1 0.000036711 -0.000043889 0.000023692 12 9 -0.000100831 -0.000029675 0.000012201 13 6 0.000023109 0.001432902 -0.000097035 14 6 0.000545842 -0.001042853 0.000051258 15 1 -0.000144972 -0.000194489 0.000045149 16 1 -0.000019071 0.000242422 -0.000014600 17 1 -0.000148755 -0.000214481 -0.000004275 18 1 -0.000117079 -0.000010827 0.000006117 19 1 -0.000101011 0.000001147 0.000001480 20 1 -0.000080674 0.000012740 0.000004322 21 1 0.000092286 -0.000043173 -0.000007632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432902 RMS 0.000246536 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 486.5611579531 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000019 -0.000022 0.000004 Rot= 1.000000 0.000001 -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) = -626.034456285 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63032467D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10961 -24.64777 -10.17176 -10.17088 -10.17073 Alpha occ. eigenvalues -- -10.16095 -10.15290 -10.15268 -5.27957 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16470 -0.80770 -0.76286 Alpha occ. eigenvalues -- -0.71157 -0.65159 -0.62395 -0.57002 -0.51301 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45079 -0.43869 -0.43124 Alpha occ. eigenvalues -- -0.42211 -0.41142 -0.37834 -0.37627 -0.36826 Alpha occ. eigenvalues -- -0.35920 -0.35437 -0.34058 -0.33056 -0.28898 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01416 0.01736 0.02557 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04941 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06877 0.07179 0.07510 0.08869 0.09005 Alpha virt. eigenvalues -- 0.09892 0.10222 0.10445 0.10895 0.12185 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13106 0.13633 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14938 0.15258 0.16145 0.17410 Alpha virt. eigenvalues -- 0.17598 0.18211 0.19567 0.20336 0.20778 Alpha virt. eigenvalues -- 0.21174 0.21918 0.22986 0.23764 0.24750 Alpha virt. eigenvalues -- 0.25462 0.26359 0.27747 0.28757 0.29151 Alpha virt. eigenvalues -- 0.29824 0.30350 0.31749 0.33213 0.34112 Alpha virt. eigenvalues -- 0.34244 0.34819 0.35661 0.36663 0.38202 Alpha virt. eigenvalues -- 0.38780 0.39367 0.41729 0.42021 0.43326 Alpha virt. eigenvalues -- 0.44561 0.46476 0.46934 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52110 0.53044 0.53805 0.54476 0.55827 Alpha virt. eigenvalues -- 0.56751 0.57598 0.59136 0.60141 0.61169 Alpha virt. eigenvalues -- 0.62017 0.62497 0.63759 0.64069 0.65541 Alpha virt. eigenvalues -- 0.66371 0.67390 0.67785 0.70185 0.71181 Alpha virt. eigenvalues -- 0.71529 0.72967 0.73696 0.74218 0.74961 Alpha virt. eigenvalues -- 0.75091 0.75306 0.77351 0.78789 0.81041 Alpha virt. eigenvalues -- 0.82269 0.84556 0.87341 0.89116 0.90696 Alpha virt. eigenvalues -- 0.91398 0.93587 0.95346 0.96973 1.01107 Alpha virt. eigenvalues -- 1.02393 1.04579 1.05718 1.07051 1.09977 Alpha virt. eigenvalues -- 1.12095 1.14523 1.17261 1.18958 1.20865 Alpha virt. eigenvalues -- 1.23270 1.23721 1.25513 1.27673 1.29219 Alpha virt. eigenvalues -- 1.30096 1.31256 1.31620 1.34059 1.38569 Alpha virt. eigenvalues -- 1.38846 1.39737 1.39971 1.41726 1.45634 Alpha virt. eigenvalues -- 1.47308 1.48575 1.49193 1.50203 1.52305 Alpha virt. eigenvalues -- 1.58015 1.66661 1.67301 1.69510 1.70853 Alpha virt. eigenvalues -- 1.72907 1.76201 1.79937 1.81833 1.83332 Alpha virt. eigenvalues -- 1.84367 1.85597 1.86217 1.88324 1.89847 Alpha virt. eigenvalues -- 1.92637 1.94751 1.96217 1.99022 2.01734 Alpha virt. eigenvalues -- 2.04199 2.07651 2.09457 2.13566 2.14762 Alpha virt. eigenvalues -- 2.16229 2.17676 2.21134 2.22203 2.23659 Alpha virt. eigenvalues -- 2.25193 2.26051 2.26539 2.28131 2.30215 Alpha virt. eigenvalues -- 2.32161 2.33026 2.35841 2.36202 2.37935 Alpha virt. eigenvalues -- 2.40371 2.41702 2.44504 2.44939 2.46953 Alpha virt. eigenvalues -- 2.52215 2.55837 2.56881 2.61353 2.64123 Alpha virt. eigenvalues -- 2.72549 2.74227 2.74760 2.77013 2.78303 Alpha virt. eigenvalues -- 2.80630 2.81555 2.82744 2.83658 2.85094 Alpha virt. eigenvalues -- 2.86553 2.89618 2.91894 2.99968 3.02694 Alpha virt. eigenvalues -- 3.11920 3.19972 3.21945 3.23045 3.25870 Alpha virt. eigenvalues -- 3.27648 3.28528 3.32026 3.34431 3.38623 Alpha virt. eigenvalues -- 3.38840 3.41014 3.44243 3.45013 3.45771 Alpha virt. eigenvalues -- 3.49121 3.51545 3.53057 3.55030 3.55877 Alpha virt. eigenvalues -- 3.56952 3.59739 3.61069 3.62708 3.63880 Alpha virt. eigenvalues -- 3.64946 3.66676 3.68748 3.74319 3.75825 Alpha virt. eigenvalues -- 3.79436 3.81500 3.86301 3.89767 3.92550 Alpha virt. eigenvalues -- 4.18868 4.19500 4.21256 4.22514 4.23418 Alpha virt. eigenvalues -- 4.27868 4.31287 4.39368 4.41784 4.42350 Alpha virt. eigenvalues -- 4.46346 5.98018 6.39852 6.43019 6.48874 Alpha virt. eigenvalues -- 9.10153 9.10419 9.22911 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54163 11.68295 11.73860 23.84929 23.89956 Alpha virt. eigenvalues -- 23.96535 23.99177 24.01645 24.05162 66.89889 Alpha virt. eigenvalues -- 141.47715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565116 0.297732 0.092827 -0.119526 0.140379 -0.027055 2 Si 0.297732 11.495326 0.258447 -0.067272 -0.130144 -0.003211 3 C 0.092827 0.258447 5.709646 0.046889 -0.022995 0.011809 4 C -0.119526 -0.067272 0.046889 5.392757 0.109742 -0.037522 5 C 0.140379 -0.130144 -0.022995 0.109742 5.463214 0.412042 6 H -0.027055 -0.003211 0.011809 -0.037522 0.412042 0.606420 7 H -0.058263 0.025337 -0.015767 -0.032878 0.417733 -0.039853 8 H -0.000975 0.023679 -0.075667 0.468612 -0.076343 -0.008296 9 H 0.013448 0.002103 -0.017785 0.386443 -0.027535 -0.001014 10 H -0.010170 -0.016200 0.392546 -0.039814 0.015349 -0.000185 11 H -0.005359 -0.024191 0.394731 -0.029175 0.016590 -0.000181 12 F 0.034336 0.308831 0.027341 -0.020978 -0.020969 -0.000085 13 C -0.042806 0.287633 -0.027621 0.030079 -0.034307 -0.001329 14 C -0.019928 -0.043443 -0.017433 0.021498 0.033649 0.000579 15 H -0.002729 0.006684 -0.002686 -0.001692 -0.000416 0.000027 16 H 0.001405 -0.002528 0.000434 0.001058 -0.000644 -0.000002 17 H -0.002152 0.006460 0.000518 -0.004266 0.000606 0.000003 18 H -0.008906 -0.022802 -0.000567 -0.000523 0.000962 -0.000000 19 H 0.001387 -0.008250 -0.013227 -0.000765 -0.000757 0.000010 20 H 0.390992 -0.045973 -0.003149 0.014570 0.005621 -0.001835 21 H 0.397413 0.019491 -0.016291 0.021397 -0.085491 -0.011168 7 8 9 10 11 12 1 C -0.058263 -0.000975 0.013448 -0.010170 -0.005359 0.034336 2 Si 0.025337 0.023679 0.002103 -0.016200 -0.024191 0.308831 3 C -0.015767 -0.075667 -0.017785 0.392546 0.394731 0.027341 4 C -0.032878 0.468612 0.386443 -0.039814 -0.029175 -0.020978 5 C 0.417733 -0.076343 -0.027535 0.015349 0.016590 -0.020969 6 H -0.039853 -0.008296 -0.001014 -0.000185 -0.000181 -0.000085 7 H 0.592537 0.008002 -0.008325 0.000930 -0.000210 -0.000993 8 H 0.008002 0.599971 -0.039815 0.007360 -0.010682 -0.000141 9 H -0.008325 -0.039815 0.604930 -0.011668 -0.000570 -0.000024 10 H 0.000930 0.007360 -0.011668 0.561167 -0.030106 -0.002436 11 H -0.000210 -0.010682 -0.000570 -0.030106 0.572263 0.000762 12 F -0.000993 -0.000141 -0.000024 -0.002436 0.000762 9.230809 13 C 0.000010 -0.000946 -0.000661 -0.003014 0.007287 -0.063550 14 C -0.000450 -0.000238 -0.000051 0.003392 -0.006267 0.014830 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000030 0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000984 20 H -0.008915 -0.000131 -0.000196 -0.000028 0.000027 -0.001223 21 H 0.007773 0.000605 -0.000097 -0.000171 -0.000107 0.000799 13 14 15 16 17 18 1 C -0.042806 -0.019928 -0.002729 0.001405 -0.002152 -0.008906 2 Si 0.287633 -0.043443 0.006684 -0.002528 0.006460 -0.022802 3 C -0.027621 -0.017433 -0.002686 0.000434 0.000518 -0.000567 4 C 0.030079 0.021498 -0.001692 0.001058 -0.004266 -0.000523 5 C -0.034307 0.033649 -0.000416 -0.000644 0.000606 0.000962 6 H -0.001329 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000010 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000946 -0.000238 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000051 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003014 0.003392 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007287 -0.006267 0.000118 -0.000100 0.000876 -0.000055 12 F -0.063550 0.014830 -0.000052 -0.000153 -0.000047 -0.000401 13 C 5.910194 -0.212670 -0.056920 -0.007641 -0.063175 0.408271 14 C -0.212670 5.461453 0.426716 0.384221 0.430407 -0.037805 15 H -0.056920 0.426716 0.575547 -0.031033 -0.034854 -0.005477 16 H -0.007641 0.384221 -0.031033 0.579899 -0.031262 -0.007511 17 H -0.063175 0.430407 -0.034854 -0.031262 0.573386 0.007666 18 H 0.408271 -0.037805 -0.005477 -0.007511 0.007666 0.572335 19 H 0.393529 -0.035580 0.007519 -0.008099 -0.004788 -0.031825 20 H -0.000909 0.004182 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006358 -0.009335 0.002336 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001387 0.390992 0.397413 2 Si -0.008250 -0.045973 0.019491 3 C -0.013227 -0.003149 -0.016291 4 C -0.000765 0.014570 0.021397 5 C -0.000757 0.005621 -0.085491 6 H 0.000010 -0.001835 -0.011168 7 H 0.000005 -0.008915 0.007773 8 H 0.000038 -0.000131 0.000605 9 H -0.000004 -0.000196 -0.000097 10 H 0.000087 -0.000028 -0.000171 11 H 0.000716 0.000027 -0.000107 12 F 0.000984 -0.001223 0.000799 13 C 0.393529 -0.000909 0.006358 14 C -0.035580 0.004182 -0.009335 15 H 0.007519 -0.000063 0.002336 16 H -0.008099 -0.000002 -0.000077 17 H -0.004788 -0.000017 0.000161 18 H -0.031825 0.000081 0.000772 19 H 0.571090 -0.000090 -0.000057 20 H -0.000090 0.559336 -0.031260 21 H -0.000057 -0.031260 0.580681 Mulliken charges: 1 1 C -0.637167 2 Si 1.632290 3 C -0.722001 4 C -0.138634 5 C -0.216286 6 H 0.100846 7 H 0.113304 8 H 0.104860 9 H 0.100785 10 H 0.133039 11 H 0.113633 12 F -0.507640 13 C -0.527814 14 C -0.397729 15 H 0.117042 16 H 0.122043 17 H 0.120296 18 H 0.125810 19 H 0.128076 20 H 0.118983 21 H 0.116265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401919 2 Si 1.632290 3 C -0.475329 4 C 0.067012 5 C -0.002136 12 F -0.507640 13 C -0.273928 14 C -0.038349 APT charges: 1 1 C -0.291715 2 Si 1.590232 3 C -0.290986 4 C 0.115975 5 C 0.116783 6 H -0.057617 7 H -0.039627 8 H -0.043250 9 H -0.053911 10 H -0.016194 11 H -0.003225 12 F -0.713630 13 C -0.273326 14 C 0.085190 15 H -0.014459 16 H -0.033177 17 H -0.014725 18 H -0.021404 19 H -0.022476 20 H -0.010465 21 H -0.007992 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310172 2 Si 1.590232 3 C -0.310405 4 C 0.018813 5 C 0.019538 12 F -0.713630 13 C -0.317207 14 C 0.022830 Electronic spatial extent (au): = 1261.2585 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1564 Y= -1.8921 Z= 0.2196 Tot= 1.9112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2325 YY= -63.3075 ZZ= -57.1734 XY= 0.8974 XZ= -0.1757 YZ= 0.5786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6720 YY= -4.4030 ZZ= 1.7310 XY= 0.8974 XZ= -0.1757 YZ= 0.5786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5484 YYY= 2.5795 ZZZ= -1.9547 XYY= 1.7735 XXY= 7.0931 XXZ= -1.6461 XZZ= -2.3698 YZZ= 6.5767 YYZ= 1.9352 XYZ= -1.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2186 YYYY= -477.0423 ZZZZ= -333.1018 XXXY= -3.2055 XXXZ= -3.1078 YYYX= -1.3850 YYYZ= 0.2760 ZZZX= 1.0119 ZZZY= -3.3007 XXYY= -232.4788 XXZZ= -211.1600 YYZZ= -123.8158 XXYZ= -2.4117 YYXZ= 1.2871 ZZXY= -1.2662 N-N= 4.865611579531D+02 E-N=-2.449424614323D+03 KE= 6.240354947628D+02 Exact polarizability: 102.776 -1.196 85.444 0.205 0.939 86.914 Approx polarizability: 131.205 -1.774 123.910 0.033 -0.122 124.092 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 0.000735446 -0.000169006 -0.000377330 2 14 -0.000178595 0.000078689 0.000031389 3 6 0.000548496 -0.000478736 0.000396888 4 6 -0.000589447 0.000018801 -0.001148617 5 6 -0.000386990 0.000477057 0.001117543 6 1 -0.000028575 0.000113207 0.000158159 7 1 -0.000105502 0.000096631 0.000135325 8 1 -0.000108639 0.000020218 -0.000120820 9 1 -0.000111623 -0.000036350 -0.000178248 10 1 0.000047051 -0.000047628 0.000022442 11 1 0.000039369 -0.000031691 0.000031308 12 9 0.000019345 -0.000005554 0.000016291 13 6 0.000004650 -0.000109393 -0.000038812 14 6 -0.000043876 0.000063645 0.000025591 15 1 0.000010717 0.000002223 -0.000007512 16 1 0.000001595 -0.000020022 -0.000007060 17 1 0.000013021 0.000028525 -0.000005839 18 1 0.000030853 0.000013405 -0.000000010 19 1 -0.000000656 0.000001855 0.000002807 20 1 0.000077204 -0.000020544 -0.000028272 21 1 0.000026155 0.000004667 -0.000025222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148617 RMS 0.000279519 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 486.5972880654 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000019 0.000022 -0.000004 Rot= 1.000000 -0.000001 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) = -626.034456285 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62867166D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.37D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10968 -24.64787 -10.17171 -10.17084 -10.17077 Alpha occ. eigenvalues -- -10.16104 -10.15266 -10.15242 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63692 -3.63624 -1.16481 -0.80770 -0.76298 Alpha occ. eigenvalues -- -0.71240 -0.65090 -0.62392 -0.57004 -0.51311 Alpha occ. eigenvalues -- -0.47217 -0.46861 -0.45090 -0.43870 -0.43140 Alpha occ. eigenvalues -- -0.42220 -0.41164 -0.37852 -0.37623 -0.36798 Alpha occ. eigenvalues -- -0.35923 -0.35507 -0.34020 -0.33032 -0.28892 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01413 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03857 0.04258 0.04937 0.05360 0.05669 Alpha virt. eigenvalues -- 0.06872 0.07183 0.07507 0.08868 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10447 0.10901 0.12178 Alpha virt. eigenvalues -- 0.12248 0.12923 0.13105 0.13626 0.14210 Alpha virt. eigenvalues -- 0.14393 0.14944 0.15252 0.16146 0.17437 Alpha virt. eigenvalues -- 0.17595 0.18219 0.19564 0.20333 0.20778 Alpha virt. eigenvalues -- 0.21191 0.21913 0.22973 0.23767 0.24726 Alpha virt. eigenvalues -- 0.25465 0.26351 0.27808 0.28774 0.29169 Alpha virt. eigenvalues -- 0.29822 0.30406 0.31734 0.33198 0.34115 Alpha virt. eigenvalues -- 0.34233 0.34820 0.35669 0.36656 0.38193 Alpha virt. eigenvalues -- 0.38771 0.39363 0.41735 0.42024 0.43348 Alpha virt. eigenvalues -- 0.44572 0.46495 0.46969 0.47246 0.48673 Alpha virt. eigenvalues -- 0.52127 0.53035 0.53798 0.54471 0.55779 Alpha virt. eigenvalues -- 0.56768 0.57608 0.59136 0.60181 0.61165 Alpha virt. eigenvalues -- 0.62014 0.62493 0.63772 0.64071 0.65545 Alpha virt. eigenvalues -- 0.66371 0.67401 0.67770 0.70189 0.71175 Alpha virt. eigenvalues -- 0.71518 0.72961 0.73695 0.74210 0.74969 Alpha virt. eigenvalues -- 0.75112 0.75300 0.77352 0.78797 0.80999 Alpha virt. eigenvalues -- 0.82264 0.84561 0.87347 0.89133 0.90714 Alpha virt. eigenvalues -- 0.91389 0.93597 0.95346 0.96939 1.01147 Alpha virt. eigenvalues -- 1.02398 1.04571 1.05721 1.07104 1.09988 Alpha virt. eigenvalues -- 1.12144 1.14550 1.17306 1.18960 1.20847 Alpha virt. eigenvalues -- 1.23240 1.23720 1.25505 1.27676 1.29236 Alpha virt. eigenvalues -- 1.30115 1.31260 1.31618 1.34047 1.38599 Alpha virt. eigenvalues -- 1.38821 1.39746 1.40001 1.41714 1.45645 Alpha virt. eigenvalues -- 1.47302 1.48581 1.49186 1.50194 1.52299 Alpha virt. eigenvalues -- 1.58046 1.66662 1.67332 1.69524 1.70860 Alpha virt. eigenvalues -- 1.72888 1.76222 1.79938 1.81852 1.83333 Alpha virt. eigenvalues -- 1.84437 1.85675 1.86263 1.88288 1.89875 Alpha virt. eigenvalues -- 1.92615 1.94751 1.96197 1.98996 2.01813 Alpha virt. eigenvalues -- 2.04229 2.07625 2.09459 2.13577 2.14763 Alpha virt. eigenvalues -- 2.16218 2.17676 2.21135 2.22215 2.23665 Alpha virt. eigenvalues -- 2.25226 2.26047 2.26554 2.28128 2.30184 Alpha virt. eigenvalues -- 2.32123 2.33042 2.35850 2.36223 2.37930 Alpha virt. eigenvalues -- 2.40342 2.41754 2.44534 2.44936 2.46972 Alpha virt. eigenvalues -- 2.52286 2.55806 2.56824 2.61362 2.64122 Alpha virt. eigenvalues -- 2.72542 2.74242 2.74764 2.77039 2.78324 Alpha virt. eigenvalues -- 2.80575 2.81620 2.82795 2.83676 2.85161 Alpha virt. eigenvalues -- 2.86600 2.89658 2.91918 2.99929 3.02799 Alpha virt. eigenvalues -- 3.11914 3.20021 3.22022 3.23115 3.25815 Alpha virt. eigenvalues -- 3.27492 3.28737 3.32007 3.34328 3.38597 Alpha virt. eigenvalues -- 3.38821 3.41072 3.44279 3.45031 3.45849 Alpha virt. eigenvalues -- 3.49128 3.51548 3.53063 3.55028 3.55891 Alpha virt. eigenvalues -- 3.56950 3.59730 3.61080 3.62630 3.63799 Alpha virt. eigenvalues -- 3.64784 3.66532 3.68759 3.74399 3.75873 Alpha virt. eigenvalues -- 3.79421 3.81476 3.86301 3.89887 3.92711 Alpha virt. eigenvalues -- 4.18862 4.19502 4.21270 4.22519 4.23409 Alpha virt. eigenvalues -- 4.27907 4.31335 4.39929 4.41792 4.42520 Alpha virt. eigenvalues -- 4.46330 5.98008 6.39840 6.43013 6.48866 Alpha virt. eigenvalues -- 9.10144 9.10409 9.22892 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54130 11.68313 11.73878 23.84973 23.89972 Alpha virt. eigenvalues -- 23.96806 23.99040 24.01629 24.05147 66.89875 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566411 0.298332 0.093339 -0.119745 0.138029 -0.027375 2 Si 0.298332 11.497323 0.258870 -0.067202 -0.130589 -0.003088 3 C 0.093339 0.258870 5.710757 0.045755 -0.023834 0.011662 4 C -0.119745 -0.067202 0.045755 5.393322 0.110288 -0.037256 5 C 0.138029 -0.130589 -0.023834 0.110288 5.465781 0.412234 6 H -0.027375 -0.003088 0.011662 -0.037256 0.412234 0.606298 7 H -0.058627 0.025284 -0.015338 -0.032989 0.417706 -0.039861 8 H -0.000580 0.023551 -0.075997 0.468215 -0.075954 -0.008073 9 H 0.013300 0.002294 -0.018213 0.386767 -0.027385 -0.000967 10 H -0.010081 -0.016188 0.392781 -0.040284 0.015295 -0.000181 11 H -0.005466 -0.024356 0.395019 -0.029561 0.016801 -0.000180 12 F 0.034562 0.308596 0.027601 -0.021020 -0.021215 -0.000086 13 C -0.042754 0.287171 -0.027777 0.029856 -0.033900 -0.001358 14 C -0.020165 -0.043425 -0.017577 0.021574 0.033779 0.000587 15 H -0.002737 0.006717 -0.002715 -0.001660 -0.000443 0.000027 16 H 0.001408 -0.002537 0.000432 0.001057 -0.000641 -0.000002 17 H -0.002153 0.006464 0.000575 -0.004299 0.000593 0.000003 18 H -0.008944 -0.022823 -0.000557 -0.000523 0.000979 -0.000000 19 H 0.001381 -0.008282 -0.013313 -0.000704 -0.000792 0.000011 20 H 0.390947 -0.046097 -0.003213 0.014731 0.005530 -0.001854 21 H 0.397763 0.019604 -0.016227 0.021276 -0.086156 -0.011307 7 8 9 10 11 12 1 C -0.058627 -0.000580 0.013300 -0.010081 -0.005466 0.034562 2 Si 0.025284 0.023551 0.002294 -0.016188 -0.024356 0.308596 3 C -0.015338 -0.075997 -0.018213 0.392781 0.395019 0.027601 4 C -0.032989 0.468215 0.386767 -0.040284 -0.029561 -0.021020 5 C 0.417706 -0.075954 -0.027385 0.015295 0.016801 -0.021215 6 H -0.039861 -0.008073 -0.000967 -0.000181 -0.000180 -0.000086 7 H 0.592690 0.007899 -0.008095 0.000915 -0.000214 -0.000995 8 H 0.007899 0.600160 -0.039821 0.007467 -0.010903 -0.000140 9 H -0.008095 -0.039821 0.604839 -0.011836 -0.000574 -0.000026 10 H 0.000915 0.007467 -0.011836 0.561636 -0.030200 -0.002434 11 H -0.000214 -0.010903 -0.000574 -0.030200 0.572703 0.000763 12 F -0.000995 -0.000140 -0.000026 -0.002434 0.000763 9.230651 13 C -0.000007 -0.001022 -0.000659 -0.003029 0.007385 -0.063574 14 C -0.000449 -0.000184 -0.000063 0.003398 -0.006321 0.014833 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000990 20 H -0.009120 -0.000136 -0.000195 -0.000027 0.000029 -0.001219 21 H 0.007887 0.000588 -0.000092 -0.000173 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042754 -0.020165 -0.002737 0.001408 -0.002153 -0.008944 2 Si 0.287171 -0.043425 0.006717 -0.002537 0.006464 -0.022823 3 C -0.027777 -0.017577 -0.002715 0.000432 0.000575 -0.000557 4 C 0.029856 0.021574 -0.001660 0.001057 -0.004299 -0.000523 5 C -0.033900 0.033779 -0.000443 -0.000641 0.000593 0.000979 6 H -0.001358 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001022 -0.000184 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000063 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003398 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007385 -0.006321 0.000119 -0.000100 0.000878 -0.000055 12 F -0.063574 0.014833 -0.000052 -0.000153 -0.000047 -0.000393 13 C 5.911334 -0.213335 -0.056968 -0.007508 -0.063355 0.408101 14 C -0.213335 5.461798 0.426767 0.384154 0.430487 -0.037716 15 H -0.056968 0.426767 0.575481 -0.031021 -0.034842 -0.005478 16 H -0.007508 0.384154 -0.031021 0.579828 -0.031276 -0.007507 17 H -0.063355 0.430487 -0.034842 -0.031276 0.573446 0.007679 18 H 0.408101 -0.037716 -0.005478 -0.007507 0.007679 0.572336 19 H 0.393488 -0.035460 0.007519 -0.008099 -0.004791 -0.031814 20 H -0.000883 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006351 -0.009346 0.002339 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001381 0.390947 0.397763 2 Si -0.008282 -0.046097 0.019604 3 C -0.013313 -0.003213 -0.016227 4 C -0.000704 0.014731 0.021276 5 C -0.000792 0.005530 -0.086156 6 H 0.000011 -0.001854 -0.011307 7 H 0.000005 -0.009120 0.007887 8 H 0.000039 -0.000136 0.000588 9 H -0.000004 -0.000195 -0.000092 10 H 0.000088 -0.000027 -0.000173 11 H 0.000713 0.000029 -0.000106 12 F 0.000990 -0.001219 0.000804 13 C 0.393488 -0.000883 0.006351 14 C -0.035460 0.004168 -0.009346 15 H 0.007519 -0.000064 0.002339 16 H -0.008099 -0.000002 -0.000077 17 H -0.004791 -0.000017 0.000161 18 H -0.031814 0.000079 0.000774 19 H 0.571010 -0.000090 -0.000058 20 H -0.000090 0.559819 -0.031343 21 H -0.000058 -0.031343 0.581171 Mulliken charges: 1 1 C -0.636844 2 Si 1.630380 3 C -0.722030 4 C -0.137599 5 C -0.216107 6 H 0.100767 7 H 0.113287 8 H 0.104789 9 H 0.100692 10 H 0.132930 11 H 0.113627 12 F -0.507446 13 C -0.527558 14 C -0.397505 15 H 0.117079 16 H 0.122053 17 H 0.120313 18 H 0.125888 19 H 0.128161 20 H 0.118955 21 H 0.116168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401722 2 Si 1.630380 3 C -0.475473 4 C 0.067883 5 C -0.002053 12 F -0.507446 13 C -0.273510 14 C -0.038060 APT charges: 1 1 C -0.291147 2 Si 1.589851 3 C -0.290429 4 C 0.116036 5 C 0.116916 6 H -0.057680 7 H -0.039671 8 H -0.043286 9 H -0.054009 10 H -0.016453 11 H -0.003407 12 F -0.713609 13 C -0.273390 14 C 0.085216 15 H -0.014391 16 H -0.033094 17 H -0.014715 18 H -0.021445 19 H -0.022380 20 H -0.010624 21 H -0.008289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310060 2 Si 1.589851 3 C -0.310288 4 C 0.018740 5 C 0.019566 12 F -0.713609 13 C -0.317215 14 C 0.023015 Electronic spatial extent (au): = 1261.1078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1668 Y= -1.8875 Z= 0.2198 Tot= 1.9076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2519 YY= -63.3072 ZZ= -57.1631 XY= 0.9098 XZ= -0.1703 YZ= 0.5880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6555 YY= -4.3998 ZZ= 1.7443 XY= 0.9098 XZ= -0.1703 YZ= 0.5880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6746 YYY= 2.6011 ZZZ= -1.9516 XYY= 1.7424 XXY= 7.1239 XXZ= -1.6316 XZZ= -2.3221 YZZ= 6.5578 YYZ= 1.9214 XYZ= -1.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2714 YYYY= -477.0110 ZZZZ= -333.2290 XXXY= -3.1416 XXXZ= -3.0713 YYYX= -1.4067 YYYZ= 0.2000 ZZZX= 0.9786 ZZZY= -3.3941 XXYY= -232.4485 XXZZ= -210.9922 YYZZ= -123.8252 XXYZ= -2.4077 YYXZ= 1.2455 ZZXY= -1.3429 N-N= 4.865972880654D+02 E-N=-2.449498657768D+03 KE= 6.240395121524D+02 Exact polarizability: 102.724 -1.163 85.435 0.218 0.972 86.928 Approx polarizability: 131.121 -1.711 123.899 0.056 -0.061 124.116 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 -0.000743255 0.000167978 0.000382222 2 14 0.000178572 -0.000078826 -0.000029694 3 6 -0.000554485 0.000487035 -0.000400928 4 6 0.000592504 -0.000030205 0.001139371 5 6 0.000398668 -0.000472795 -0.001109322 6 1 0.000028882 -0.000115177 -0.000158927 7 1 0.000105814 -0.000097902 -0.000133507 8 1 0.000108684 -0.000019787 0.000117633 9 1 0.000111058 0.000037924 0.000176187 10 1 -0.000047372 0.000051733 -0.000020846 11 1 -0.000039845 0.000035972 -0.000032313 12 9 -0.000019115 0.000006124 -0.000011305 13 6 -0.000004625 0.000109831 0.000040047 14 6 0.000043713 -0.000063919 -0.000027476 15 1 -0.000010681 -0.000004133 0.000004886 16 1 -0.000001572 0.000019914 0.000004851 17 1 -0.000013173 -0.000027054 0.000002956 18 1 -0.000030700 -0.000015019 0.000001988 19 1 0.000000614 -0.000000004 -0.000001035 20 1 -0.000077576 0.000016685 0.000030830 21 1 -0.000026113 -0.000008377 0.000024382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139371 RMS 0.000279587 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 486.5946910760 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000022 -0.000015 -0.000029 Rot= 1.000000 -0.000004 -0.000007 -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) = -626.034455882 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62911789D+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= 6.63D+01 1.75D+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= 4.46D+00 2.65D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10967 -24.64808 -10.17173 -10.17086 -10.17064 Alpha occ. eigenvalues -- -10.16088 -10.15279 -10.15254 -5.27964 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63625 -1.16507 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71201 -0.65122 -0.62385 -0.57003 -0.51322 Alpha occ. eigenvalues -- -0.47213 -0.46866 -0.45079 -0.43875 -0.43151 Alpha occ. eigenvalues -- -0.42238 -0.41159 -0.37852 -0.37609 -0.36826 Alpha occ. eigenvalues -- -0.35905 -0.35474 -0.34038 -0.33043 -0.28884 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00839 0.00791 0.01412 0.01736 0.02563 Alpha virt. eigenvalues -- 0.03858 0.04261 0.04937 0.05364 0.05670 Alpha virt. eigenvalues -- 0.06876 0.07175 0.07506 0.08871 0.09006 Alpha virt. eigenvalues -- 0.09888 0.10223 0.10446 0.10896 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12928 0.13104 0.13631 0.14213 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15256 0.16147 0.17424 Alpha virt. eigenvalues -- 0.17598 0.18220 0.19568 0.20341 0.20773 Alpha virt. eigenvalues -- 0.21183 0.21927 0.22993 0.23762 0.24739 Alpha virt. eigenvalues -- 0.25464 0.26356 0.27769 0.28765 0.29161 Alpha virt. eigenvalues -- 0.29815 0.30374 0.31738 0.33216 0.34119 Alpha virt. eigenvalues -- 0.34242 0.34824 0.35662 0.36663 0.38196 Alpha virt. eigenvalues -- 0.38775 0.39358 0.41720 0.42014 0.43345 Alpha virt. eigenvalues -- 0.44566 0.46487 0.46967 0.47246 0.48673 Alpha virt. eigenvalues -- 0.52122 0.53038 0.53831 0.54467 0.55795 Alpha virt. eigenvalues -- 0.56758 0.57607 0.59149 0.60139 0.61161 Alpha virt. eigenvalues -- 0.62021 0.62499 0.63758 0.64077 0.65573 Alpha virt. eigenvalues -- 0.66376 0.67391 0.67774 0.70202 0.71160 Alpha virt. eigenvalues -- 0.71528 0.72969 0.73700 0.74223 0.74980 Alpha virt. eigenvalues -- 0.75117 0.75297 0.77362 0.78784 0.81013 Alpha virt. eigenvalues -- 0.82277 0.84548 0.87327 0.89131 0.90741 Alpha virt. eigenvalues -- 0.91370 0.93589 0.95349 0.96967 1.01135 Alpha virt. eigenvalues -- 1.02406 1.04586 1.05716 1.07058 1.09993 Alpha virt. eigenvalues -- 1.12127 1.14549 1.17280 1.18957 1.20866 Alpha virt. eigenvalues -- 1.23256 1.23734 1.25524 1.27679 1.29225 Alpha virt. eigenvalues -- 1.30061 1.31264 1.31645 1.34045 1.38568 Alpha virt. eigenvalues -- 1.38843 1.39743 1.39974 1.41704 1.45637 Alpha virt. eigenvalues -- 1.47314 1.48558 1.49179 1.50190 1.52310 Alpha virt. eigenvalues -- 1.58028 1.66664 1.67317 1.69519 1.70849 Alpha virt. eigenvalues -- 1.72883 1.76272 1.79882 1.81783 1.83351 Alpha virt. eigenvalues -- 1.84400 1.85578 1.86216 1.88295 1.89926 Alpha virt. eigenvalues -- 1.92637 1.94768 1.96207 1.99010 2.01764 Alpha virt. eigenvalues -- 2.04238 2.07682 2.09473 2.13577 2.14746 Alpha virt. eigenvalues -- 2.16209 2.17694 2.21127 2.22223 2.23628 Alpha virt. eigenvalues -- 2.25194 2.26037 2.26548 2.28153 2.30202 Alpha virt. eigenvalues -- 2.32132 2.33062 2.35838 2.36211 2.37937 Alpha virt. eigenvalues -- 2.40324 2.41732 2.44550 2.44929 2.46999 Alpha virt. eigenvalues -- 2.52226 2.55831 2.56820 2.61325 2.64154 Alpha virt. eigenvalues -- 2.72579 2.74234 2.74786 2.77019 2.78366 Alpha virt. eigenvalues -- 2.80612 2.81556 2.82776 2.83678 2.85148 Alpha virt. eigenvalues -- 2.86605 2.89616 2.91881 2.99971 3.02746 Alpha virt. eigenvalues -- 3.11984 3.20016 3.22027 3.23116 3.25832 Alpha virt. eigenvalues -- 3.27552 3.28610 3.32014 3.34370 3.38595 Alpha virt. eigenvalues -- 3.38800 3.41038 3.44269 3.45058 3.45786 Alpha virt. eigenvalues -- 3.49161 3.51549 3.53061 3.55029 3.55913 Alpha virt. eigenvalues -- 3.56926 3.59752 3.61074 3.62650 3.63885 Alpha virt. eigenvalues -- 3.64821 3.66616 3.68763 3.74373 3.75819 Alpha virt. eigenvalues -- 3.79392 3.81542 3.86307 3.89847 3.92645 Alpha virt. eigenvalues -- 4.18858 4.19511 4.21264 4.22532 4.23416 Alpha virt. eigenvalues -- 4.27877 4.31303 4.39725 4.41875 4.42483 Alpha virt. eigenvalues -- 4.46298 5.98022 6.39825 6.42997 6.48840 Alpha virt. eigenvalues -- 9.10131 9.10396 9.22897 9.28019 9.46754 Alpha virt. eigenvalues -- 11.54136 11.68302 11.73911 23.84952 23.90002 Alpha virt. eigenvalues -- 23.96680 23.99100 24.01651 24.05155 66.89860 Alpha virt. eigenvalues -- 141.47721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564330 0.299210 0.092372 -0.118838 0.138464 -0.027431 2 Si 0.299210 11.495914 0.258538 -0.067493 -0.130152 -0.003120 3 C 0.092372 0.258538 5.711927 0.047702 -0.024930 0.011640 4 C -0.118838 -0.067493 0.047702 5.389788 0.111292 -0.037273 5 C 0.138464 -0.130152 -0.024930 0.111292 5.465248 0.412355 6 H -0.027431 -0.003120 0.011640 -0.037273 0.412355 0.606305 7 H -0.058163 0.025265 -0.015589 -0.032857 0.417468 -0.039848 8 H -0.000614 0.023597 -0.075853 0.468417 -0.076224 -0.008128 9 H 0.013423 0.002175 -0.017793 0.386521 -0.027625 -0.000989 10 H -0.010102 -0.016468 0.392515 -0.040016 0.015510 -0.000182 11 H -0.005401 -0.024142 0.394978 -0.029508 0.016690 -0.000180 12 F 0.034430 0.309061 0.027170 -0.020798 -0.021149 -0.000086 13 C -0.042860 0.286576 -0.027451 0.029956 -0.034005 -0.001349 14 C -0.020003 -0.042822 -0.017582 0.021275 0.033719 0.000585 15 H -0.002581 0.006676 -0.002745 -0.001660 -0.000474 0.000027 16 H 0.001401 -0.002590 0.000443 0.001058 -0.000638 -0.000002 17 H -0.002215 0.006591 0.000585 -0.004291 0.000584 0.000003 18 H -0.008972 -0.022741 -0.000536 -0.000517 0.000942 -0.000000 19 H 0.001416 -0.008231 -0.013367 -0.000713 -0.000766 0.000010 20 H 0.390801 -0.046105 -0.003152 0.014621 0.005819 -0.001852 21 H 0.398120 0.019499 -0.016108 0.021165 -0.085982 -0.011294 7 8 9 10 11 12 1 C -0.058163 -0.000614 0.013423 -0.010102 -0.005401 0.034430 2 Si 0.025265 0.023597 0.002175 -0.016468 -0.024142 0.309061 3 C -0.015589 -0.075853 -0.017793 0.392515 0.394978 0.027170 4 C -0.032857 0.468417 0.386521 -0.040016 -0.029508 -0.020798 5 C 0.417468 -0.076224 -0.027625 0.015510 0.016690 -0.021149 6 H -0.039848 -0.008128 -0.000989 -0.000182 -0.000180 -0.000086 7 H 0.592613 0.007948 -0.008260 0.000917 -0.000214 -0.000994 8 H 0.007948 0.600083 -0.039822 0.007415 -0.010883 -0.000141 9 H -0.008260 -0.039822 0.604901 -0.011703 -0.000569 -0.000025 10 H 0.000917 0.007415 -0.011703 0.561212 -0.030116 -0.002383 11 H -0.000214 -0.010883 -0.000569 -0.030116 0.572436 0.000767 12 F -0.000994 -0.000141 -0.000025 -0.002383 0.000767 9.230364 13 C 0.000003 -0.001003 -0.000663 -0.003042 0.007243 -0.063590 14 C -0.000447 -0.000206 -0.000055 0.003420 -0.006262 0.014868 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000120 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000055 -0.000392 19 H 0.000005 0.000039 -0.000003 0.000090 0.000718 0.001002 20 H -0.008958 -0.000133 -0.000195 -0.000029 0.000028 -0.001202 21 H 0.007822 0.000594 -0.000095 -0.000173 -0.000107 0.000797 13 14 15 16 17 18 1 C -0.042860 -0.020003 -0.002581 0.001401 -0.002215 -0.008972 2 Si 0.286576 -0.042822 0.006676 -0.002590 0.006591 -0.022741 3 C -0.027451 -0.017582 -0.002745 0.000443 0.000585 -0.000536 4 C 0.029956 0.021275 -0.001660 0.001058 -0.004291 -0.000517 5 C -0.034005 0.033719 -0.000474 -0.000638 0.000584 0.000942 6 H -0.001349 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000447 0.000005 0.000000 0.000007 0.000010 8 H -0.001003 -0.000206 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000663 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003420 -0.000030 0.000002 -0.000001 -0.000052 11 H 0.007243 -0.006262 0.000120 -0.000100 0.000874 -0.000055 12 F -0.063590 0.014868 -0.000051 -0.000153 -0.000047 -0.000392 13 C 5.912375 -0.214065 -0.057247 -0.007323 -0.063506 0.408065 14 C -0.214065 5.462083 0.426910 0.384117 0.430471 -0.037772 15 H -0.057247 0.426910 0.575688 -0.031047 -0.034858 -0.005494 16 H -0.007323 0.384117 -0.031047 0.579820 -0.031288 -0.007503 17 H -0.063506 0.430471 -0.034858 -0.031288 0.573664 0.007699 18 H 0.408065 -0.037772 -0.005494 -0.007503 0.007699 0.572534 19 H 0.393333 -0.035447 0.007546 -0.008093 -0.004807 -0.031846 20 H -0.000926 0.004179 -0.000066 -0.000002 -0.000017 0.000083 21 H 0.006278 -0.009296 0.002311 -0.000077 0.000164 0.000772 19 20 21 1 C 0.001416 0.390801 0.398120 2 Si -0.008231 -0.046105 0.019499 3 C -0.013367 -0.003152 -0.016108 4 C -0.000713 0.014621 0.021165 5 C -0.000766 0.005819 -0.085982 6 H 0.000010 -0.001852 -0.011294 7 H 0.000005 -0.008958 0.007822 8 H 0.000039 -0.000133 0.000594 9 H -0.000003 -0.000195 -0.000095 10 H 0.000090 -0.000029 -0.000173 11 H 0.000718 0.000028 -0.000107 12 F 0.001002 -0.001202 0.000797 13 C 0.393333 -0.000926 0.006278 14 C -0.035447 0.004179 -0.009296 15 H 0.007546 -0.000066 0.002311 16 H -0.008093 -0.000002 -0.000077 17 H -0.004807 -0.000017 0.000164 18 H -0.031846 0.000083 0.000772 19 H 0.571245 -0.000092 -0.000057 20 H -0.000092 0.559558 -0.031343 21 H -0.000057 -0.031343 0.580821 Mulliken charges: 1 1 C -0.636789 2 Si 1.630763 3 C -0.722762 4 C -0.137833 5 C -0.216147 6 H 0.100808 7 H 0.113267 8 H 0.104812 9 H 0.100742 10 H 0.133216 11 H 0.113685 12 F -0.507449 13 C -0.526800 14 C -0.397671 15 H 0.117013 16 H 0.121985 17 H 0.120213 18 H 0.125757 19 H 0.128019 20 H 0.118982 21 H 0.116189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401619 2 Si 1.630763 3 C -0.475862 4 C 0.067721 5 C -0.002072 12 F -0.507449 13 C -0.273024 14 C -0.038460 APT charges: 1 1 C -0.291459 2 Si 1.589973 3 C -0.290636 4 C 0.116034 5 C 0.116745 6 H -0.057638 7 H -0.039686 8 H -0.043243 9 H -0.053989 10 H -0.016513 11 H -0.003183 12 F -0.713257 13 C -0.273336 14 C 0.085365 15 H -0.014495 16 H -0.033069 17 H -0.014811 18 H -0.021607 19 H -0.022606 20 H -0.010671 21 H -0.007920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310050 2 Si 1.589973 3 C -0.310332 4 C 0.018803 5 C 0.019421 12 F -0.713257 13 C -0.317549 14 C 0.022990 Electronic spatial extent (au): = 1261.1378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1577 Y= -1.8836 Z= 0.2190 Tot= 1.9028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2629 YY= -63.2902 ZZ= -57.1703 XY= 0.8979 XZ= -0.1716 YZ= 0.5803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6449 YY= -4.3824 ZZ= 1.7375 XY= 0.8979 XZ= -0.1716 YZ= 0.5803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5881 YYY= 2.6292 ZZZ= -1.9293 XYY= 1.7506 XXY= 7.0948 XXZ= -1.6347 XZZ= -2.3498 YZZ= 6.5589 YYZ= 1.9121 XYZ= -1.0253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2494 YYYY= -476.9655 ZZZZ= -333.1766 XXXY= -3.1078 XXXZ= -3.0984 YYYX= -1.3946 YYYZ= 0.2508 ZZZX= 1.0449 ZZZY= -3.3753 XXYY= -232.4687 XXZZ= -211.1549 YYZZ= -123.7761 XXYZ= -2.4356 YYXZ= 1.2464 ZZXY= -1.3544 N-N= 4.865946910760D+02 E-N=-2.449491628603D+03 KE= 6.240385036877D+02 Exact polarizability: 102.748 -1.182 85.440 0.207 0.957 86.925 Approx polarizability: 131.145 -1.751 123.919 0.038 -0.088 124.112 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 0.000093513 0.000083240 -0.000094493 2 14 -0.000253227 -0.000717171 0.000108255 3 6 -0.000051337 0.000172568 -0.000121204 4 6 0.000047401 0.000047988 0.000027436 5 6 0.000061725 -0.000000873 -0.000057181 6 1 0.000062440 -0.000061424 -0.000118017 7 1 -0.000113967 0.000129239 0.000227679 8 1 0.000163812 -0.000000996 0.000241360 9 1 -0.000076319 0.000007921 -0.000118168 10 1 0.000272045 -0.000175155 -0.000026646 11 1 -0.000178472 0.000160214 -0.000001801 12 9 0.000039639 0.000138871 -0.000009784 13 6 -0.000091247 0.000435779 -0.000039771 14 6 0.000285555 -0.000258905 0.000014331 15 1 -0.000058746 -0.000073385 0.000016677 16 1 -0.000003625 0.000111725 -0.000007664 17 1 -0.000058444 -0.000072313 -0.000005524 18 1 -0.000029226 0.000000315 0.000006376 19 1 -0.000032084 0.000001881 -0.000002425 20 1 0.000229269 -0.000059650 0.000015759 21 1 -0.000308705 0.000130132 -0.000055195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717171 RMS 0.000160294 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 486.5634148336 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000022 0.000015 0.000029 Rot= 1.000000 0.000004 0.000007 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) = -626.034455877 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63035021D+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= 6.63D+01 1.75D+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= 4.46D+00 2.48D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10961 -24.64756 -10.17174 -10.17086 -10.17085 Alpha occ. eigenvalues -- -10.16112 -10.15277 -10.15257 -5.27958 -3.64039 Alpha occ. eigenvalues -- -3.63685 -3.63617 -1.16444 -0.80770 -0.76290 Alpha occ. eigenvalues -- -0.71197 -0.65127 -0.62402 -0.57003 -0.51291 Alpha occ. eigenvalues -- -0.47218 -0.46855 -0.45090 -0.43863 -0.43113 Alpha occ. eigenvalues -- -0.42193 -0.41147 -0.37836 -0.37640 -0.36797 Alpha occ. eigenvalues -- -0.35938 -0.35470 -0.34038 -0.33045 -0.28906 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00845 0.00790 0.01416 0.01735 0.02554 Alpha virt. eigenvalues -- 0.03853 0.04256 0.04940 0.05358 0.05666 Alpha virt. eigenvalues -- 0.06873 0.07186 0.07511 0.08866 0.09007 Alpha virt. eigenvalues -- 0.09895 0.10222 0.10446 0.10900 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12922 0.13107 0.13627 0.14206 Alpha virt. eigenvalues -- 0.14393 0.14941 0.15254 0.16144 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18210 0.19563 0.20329 0.20783 Alpha virt. eigenvalues -- 0.21181 0.21904 0.22966 0.23770 0.24739 Alpha virt. eigenvalues -- 0.25462 0.26353 0.27787 0.28766 0.29159 Alpha virt. eigenvalues -- 0.29831 0.30380 0.31744 0.33194 0.34106 Alpha virt. eigenvalues -- 0.34238 0.34814 0.35669 0.36656 0.38198 Alpha virt. eigenvalues -- 0.38777 0.39373 0.41744 0.42032 0.43328 Alpha virt. eigenvalues -- 0.44567 0.46484 0.46935 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52116 0.53041 0.53772 0.54480 0.55810 Alpha virt. eigenvalues -- 0.56760 0.57599 0.59123 0.60184 0.61173 Alpha virt. eigenvalues -- 0.62009 0.62491 0.63772 0.64063 0.65513 Alpha virt. eigenvalues -- 0.66367 0.67400 0.67781 0.70172 0.71196 Alpha virt. eigenvalues -- 0.71519 0.72959 0.73690 0.74206 0.74948 Alpha virt. eigenvalues -- 0.75085 0.75309 0.77341 0.78802 0.81027 Alpha virt. eigenvalues -- 0.82257 0.84569 0.87359 0.89119 0.90670 Alpha virt. eigenvalues -- 0.91418 0.93595 0.95343 0.96946 1.01118 Alpha virt. eigenvalues -- 1.02384 1.04565 1.05722 1.07096 1.09971 Alpha virt. eigenvalues -- 1.12111 1.14524 1.17286 1.18961 1.20847 Alpha virt. eigenvalues -- 1.23254 1.23707 1.25493 1.27670 1.29229 Alpha virt. eigenvalues -- 1.30150 1.31252 1.31593 1.34061 1.38596 Alpha virt. eigenvalues -- 1.38827 1.39738 1.39997 1.41736 1.45642 Alpha virt. eigenvalues -- 1.47295 1.48597 1.49199 1.50207 1.52294 Alpha virt. eigenvalues -- 1.58032 1.66658 1.67317 1.69509 1.70865 Alpha virt. eigenvalues -- 1.72912 1.76148 1.79984 1.81898 1.83310 Alpha virt. eigenvalues -- 1.84410 1.85701 1.86260 1.88317 1.89795 Alpha virt. eigenvalues -- 1.92615 1.94733 1.96208 1.99010 2.01785 Alpha virt. eigenvalues -- 2.04190 2.07597 2.09445 2.13565 2.14779 Alpha virt. eigenvalues -- 2.16239 2.17659 2.21141 2.22195 2.23696 Alpha virt. eigenvalues -- 2.25223 2.26061 2.26545 2.28107 2.30196 Alpha virt. eigenvalues -- 2.32151 2.33006 2.35851 2.36213 2.37928 Alpha virt. eigenvalues -- 2.40387 2.41723 2.44481 2.44943 2.46925 Alpha virt. eigenvalues -- 2.52272 2.55811 2.56881 2.61389 2.64091 Alpha virt. eigenvalues -- 2.72513 2.74234 2.74739 2.77033 2.78265 Alpha virt. eigenvalues -- 2.80595 2.81617 2.82762 2.83659 2.85108 Alpha virt. eigenvalues -- 2.86548 2.89658 2.91933 2.99928 3.02750 Alpha virt. eigenvalues -- 3.11851 3.19979 3.21941 3.23040 3.25851 Alpha virt. eigenvalues -- 3.27592 3.28650 3.32018 3.34381 3.38616 Alpha virt. eigenvalues -- 3.38871 3.41048 3.44251 3.44986 3.45835 Alpha virt. eigenvalues -- 3.49091 3.51547 3.53063 3.55033 3.55852 Alpha virt. eigenvalues -- 3.56975 3.59718 3.61074 3.62686 3.63803 Alpha virt. eigenvalues -- 3.64898 3.66588 3.68745 3.74340 3.75876 Alpha virt. eigenvalues -- 3.79467 3.81433 3.86294 3.89807 3.92614 Alpha virt. eigenvalues -- 4.18871 4.19491 4.21260 4.22500 4.23410 Alpha virt. eigenvalues -- 4.27893 4.31309 4.39590 4.41750 4.42403 Alpha virt. eigenvalues -- 4.46297 5.98005 6.39868 6.43035 6.48900 Alpha virt. eigenvalues -- 9.10166 9.10433 9.22906 9.28044 9.46714 Alpha virt. eigenvalues -- 11.54156 11.68305 11.73828 23.84945 23.89926 Alpha virt. eigenvalues -- 23.96662 23.99112 24.01621 24.05153 66.89904 Alpha virt. eigenvalues -- 141.47694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567216 0.296850 0.093782 -0.120432 0.139957 -0.027005 2 Si 0.296850 11.496751 0.258766 -0.066982 -0.130584 -0.003178 3 C 0.093782 0.258766 5.708528 0.044932 -0.021897 0.011829 4 C -0.120432 -0.066982 0.044932 5.396291 0.108757 -0.037506 5 C 0.139957 -0.130584 -0.021897 0.108757 5.463725 0.411926 6 H -0.027005 -0.003178 0.011829 -0.037506 0.411926 0.606410 7 H -0.058725 0.025357 -0.015514 -0.033012 0.417961 -0.039863 8 H -0.000941 0.023635 -0.075809 0.468397 -0.076069 -0.008240 9 H 0.013324 0.002223 -0.018210 0.386698 -0.027299 -0.000991 10 H -0.010148 -0.015918 0.392794 -0.040078 0.015136 -0.000184 11 H -0.005421 -0.024406 0.394773 -0.029232 0.016700 -0.000180 12 F 0.034466 0.308371 0.027767 -0.021198 -0.021035 -0.000085 13 C -0.042705 0.288233 -0.027955 0.029982 -0.034201 -0.001338 14 C -0.020086 -0.044051 -0.017423 0.021794 0.033709 0.000581 15 H -0.002884 0.006726 -0.002656 -0.001692 -0.000386 0.000027 16 H 0.001413 -0.002474 0.000422 0.001058 -0.000647 -0.000002 17 H -0.002090 0.006333 0.000510 -0.004275 0.000615 0.000003 18 H -0.008879 -0.022884 -0.000588 -0.000530 0.000999 -0.000000 19 H 0.001352 -0.008300 -0.013173 -0.000756 -0.000783 0.000010 20 H 0.391137 -0.045964 -0.003207 0.014681 0.005327 -0.001838 21 H 0.397043 0.019599 -0.016411 0.021508 -0.085664 -0.011181 7 8 9 10 11 12 1 C -0.058725 -0.000941 0.013324 -0.010148 -0.005421 0.034466 2 Si 0.025357 0.023635 0.002223 -0.015918 -0.024406 0.308371 3 C -0.015514 -0.075809 -0.018210 0.392794 0.394773 0.027767 4 C -0.033012 0.468397 0.386698 -0.040078 -0.029232 -0.021198 5 C 0.417961 -0.076069 -0.027299 0.015136 0.016700 -0.021035 6 H -0.039863 -0.008240 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592616 0.007952 -0.008159 0.000928 -0.000209 -0.000994 8 H 0.007952 0.600050 -0.039811 0.007412 -0.010702 -0.000141 9 H -0.008159 -0.039811 0.604866 -0.011800 -0.000575 -0.000025 10 H 0.000928 0.007412 -0.011800 0.561598 -0.030188 -0.002486 11 H -0.000209 -0.010702 -0.000575 -0.030188 0.572530 0.000758 12 F -0.000994 -0.000141 -0.000025 -0.002486 0.000758 9.231090 13 C 0.000001 -0.000965 -0.000657 -0.003000 0.007429 -0.063535 14 C -0.000452 -0.000216 -0.000060 0.003370 -0.006326 0.014795 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000001 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000402 19 H 0.000005 0.000038 -0.000004 0.000085 0.000711 0.000972 20 H -0.009076 -0.000134 -0.000196 -0.000027 0.000028 -0.001240 21 H 0.007839 0.000600 -0.000095 -0.000171 -0.000105 0.000807 13 14 15 16 17 18 1 C -0.042705 -0.020086 -0.002884 0.001413 -0.002090 -0.008879 2 Si 0.288233 -0.044051 0.006726 -0.002474 0.006333 -0.022884 3 C -0.027955 -0.017423 -0.002656 0.000422 0.000510 -0.000588 4 C 0.029982 0.021794 -0.001692 0.001058 -0.004275 -0.000530 5 C -0.034201 0.033709 -0.000386 -0.000647 0.000615 0.000999 6 H -0.001338 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000452 0.000005 0.000000 0.000006 0.000010 8 H -0.000965 -0.000216 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003370 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007429 -0.006326 0.000117 -0.000101 0.000879 -0.000056 12 F -0.063535 0.014795 -0.000052 -0.000153 -0.000047 -0.000402 13 C 5.909169 -0.211949 -0.056642 -0.007825 -0.063025 0.408304 14 C -0.211949 5.461179 0.426574 0.384256 0.430425 -0.037747 15 H -0.056642 0.426574 0.575338 -0.031007 -0.034838 -0.005462 16 H -0.007825 0.384256 -0.031007 0.579907 -0.031249 -0.007515 17 H -0.063025 0.430425 -0.034838 -0.031249 0.573167 0.007646 18 H 0.408304 -0.037747 -0.005462 -0.007515 0.007646 0.572138 19 H 0.393685 -0.035593 0.007493 -0.008105 -0.004772 -0.031793 20 H -0.000865 0.004170 -0.000062 -0.000002 -0.000018 0.000077 21 H 0.006432 -0.009386 0.002364 -0.000078 0.000158 0.000774 19 20 21 1 C 0.001352 0.391137 0.397043 2 Si -0.008300 -0.045964 0.019599 3 C -0.013173 -0.003207 -0.016411 4 C -0.000756 0.014681 0.021508 5 C -0.000783 0.005327 -0.085664 6 H 0.000010 -0.001838 -0.011181 7 H 0.000005 -0.009076 0.007839 8 H 0.000038 -0.000134 0.000600 9 H -0.000004 -0.000196 -0.000095 10 H 0.000085 -0.000027 -0.000171 11 H 0.000711 0.000028 -0.000105 12 F 0.000972 -0.001240 0.000807 13 C 0.393685 -0.000865 0.006432 14 C -0.035593 0.004170 -0.009386 15 H 0.007493 -0.000062 0.002364 16 H -0.008105 -0.000002 -0.000078 17 H -0.004772 -0.000018 0.000158 18 H -0.031793 0.000077 0.000774 19 H 0.570855 -0.000089 -0.000058 20 H -0.000089 0.559601 -0.031258 21 H -0.000058 -0.031258 0.581036 Mulliken charges: 1 1 C -0.637222 2 Si 1.631897 3 C -0.721259 4 C -0.138406 5 C -0.216249 6 H 0.100805 7 H 0.113324 8 H 0.104839 9 H 0.100735 10 H 0.132753 11 H 0.113576 12 F -0.507633 13 C -0.528571 14 C -0.397566 15 H 0.117109 16 H 0.122111 17 H 0.120397 18 H 0.125941 19 H 0.128219 20 H 0.118954 21 H 0.116246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402021 2 Si 1.631897 3 C -0.474930 4 C 0.067168 5 C -0.002120 12 F -0.507633 13 C -0.274412 14 C -0.037949 APT charges: 1 1 C -0.291407 2 Si 1.590116 3 C -0.290783 4 C 0.115972 5 C 0.116952 6 H -0.057657 7 H -0.039613 8 H -0.043295 9 H -0.053930 10 H -0.016132 11 H -0.003447 12 F -0.713982 13 C -0.273379 14 C 0.085038 15 H -0.014355 16 H -0.033201 17 H -0.014628 18 H -0.021243 19 H -0.022250 20 H -0.010416 21 H -0.008361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310184 2 Si 1.590116 3 C -0.310363 4 C 0.018748 5 C 0.019682 12 F -0.713982 13 C -0.316872 14 C 0.022854 Electronic spatial extent (au): = 1261.2289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1654 Y= -1.8960 Z= 0.2203 Tot= 1.9159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2214 YY= -63.3246 ZZ= -57.1664 XY= 0.9092 XZ= -0.1744 YZ= 0.5864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6827 YY= -4.4205 ZZ= 1.7378 XY= 0.9092 XZ= -0.1744 YZ= 0.5864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6352 YYY= 2.5517 ZZZ= -1.9771 XYY= 1.7650 XXY= 7.1221 XXZ= -1.6430 XZZ= -2.3423 YZZ= 6.5757 YYZ= 1.9445 XYZ= -1.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2425 YYYY= -477.0889 ZZZZ= -333.1567 XXXY= -3.2399 XXXZ= -3.0807 YYYX= -1.3967 YYYZ= 0.2252 ZZZX= 0.9458 ZZZY= -3.3193 XXYY= -232.4591 XXZZ= -210.9972 YYZZ= -123.8654 XXYZ= -2.3838 YYXZ= 1.2862 ZZXY= -1.2551 N-N= 4.865634148336D+02 E-N=-2.449430810393D+03 KE= 6.240363475626D+02 Exact polarizability: 102.753 -1.177 85.440 0.216 0.954 86.917 Approx polarizability: 131.181 -1.733 123.891 0.051 -0.096 124.096 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 -0.000097023 -0.000089126 0.000102244 2 14 0.000253694 0.000716422 -0.000106569 3 6 0.000051840 -0.000165366 0.000114736 4 6 -0.000048210 -0.000053261 -0.000027859 5 6 -0.000056794 0.000004164 0.000056362 6 1 -0.000062638 0.000060008 0.000115793 7 1 0.000111834 -0.000134906 -0.000224684 8 1 -0.000161370 0.000006039 -0.000245902 9 1 0.000074915 -0.000006099 0.000117474 10 1 -0.000276007 0.000173477 0.000031547 11 1 0.000180177 -0.000153357 0.000002650 12 9 -0.000039523 -0.000137901 0.000014706 13 6 0.000091286 -0.000433883 0.000040777 14 6 -0.000286330 0.000256766 -0.000016011 15 1 0.000058411 0.000071573 -0.000019746 16 1 0.000004942 -0.000111624 0.000005423 17 1 0.000057960 0.000073965 0.000003043 18 1 0.000029405 -0.000001899 -0.000004381 19 1 0.000032105 -0.000000042 0.000004255 20 1 -0.000230140 0.000052354 -0.000015374 21 1 0.000311466 -0.000127304 0.000051516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716422 RMS 0.000160107 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 486.5944007329 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000082 0.000054 -0.000004 Rot= 1.000000 -0.000009 0.000003 -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) = -626.034455123 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62639633D+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= 6.63D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.45D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.24D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10962 -24.64791 -10.17170 -10.17081 -10.17081 Alpha occ. eigenvalues -- -10.16107 -10.15275 -10.15252 -5.27958 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63618 -1.16488 -0.80772 -0.76300 Alpha occ. eigenvalues -- -0.71196 -0.65133 -0.62402 -0.57006 -0.51299 Alpha occ. eigenvalues -- -0.47214 -0.46861 -0.45091 -0.43875 -0.43139 Alpha occ. eigenvalues -- -0.42227 -0.41159 -0.37860 -0.37630 -0.36809 Alpha occ. eigenvalues -- -0.35927 -0.35509 -0.34015 -0.33040 -0.28890 Alpha occ. eigenvalues -- -0.28318 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01412 0.01737 0.02567 Alpha virt. eigenvalues -- 0.03854 0.04261 0.04942 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06870 0.07184 0.07510 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09891 0.10221 0.10443 0.10897 0.12179 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13102 0.13620 0.14206 Alpha virt. eigenvalues -- 0.14383 0.14944 0.15255 0.16141 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18220 0.19562 0.20342 0.20799 Alpha virt. eigenvalues -- 0.21192 0.21906 0.22971 0.23764 0.24733 Alpha virt. eigenvalues -- 0.25470 0.26361 0.27803 0.28758 0.29151 Alpha virt. eigenvalues -- 0.29817 0.30377 0.31745 0.33198 0.34106 Alpha virt. eigenvalues -- 0.34247 0.34833 0.35662 0.36654 0.38201 Alpha virt. eigenvalues -- 0.38775 0.39359 0.41734 0.42025 0.43332 Alpha virt. eigenvalues -- 0.44578 0.46474 0.46938 0.47235 0.48665 Alpha virt. eigenvalues -- 0.52083 0.53031 0.53815 0.54469 0.55802 Alpha virt. eigenvalues -- 0.56763 0.57590 0.59141 0.60178 0.61163 Alpha virt. eigenvalues -- 0.62019 0.62493 0.63741 0.64093 0.65529 Alpha virt. eigenvalues -- 0.66383 0.67400 0.67764 0.70147 0.71164 Alpha virt. eigenvalues -- 0.71528 0.72994 0.73696 0.74200 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75327 0.77359 0.78795 0.81026 Alpha virt. eigenvalues -- 0.82274 0.84565 0.87398 0.89130 0.90722 Alpha virt. eigenvalues -- 0.91408 0.93598 0.95364 0.96964 1.01058 Alpha virt. eigenvalues -- 1.02376 1.04606 1.05707 1.07061 1.09971 Alpha virt. eigenvalues -- 1.12089 1.14577 1.17271 1.18972 1.20859 Alpha virt. eigenvalues -- 1.23270 1.23723 1.25531 1.27686 1.29219 Alpha virt. eigenvalues -- 1.30096 1.31262 1.31629 1.34063 1.38625 Alpha virt. eigenvalues -- 1.38826 1.39753 1.39991 1.41726 1.45653 Alpha virt. eigenvalues -- 1.47297 1.48595 1.49190 1.50195 1.52302 Alpha virt. eigenvalues -- 1.58015 1.66636 1.67323 1.69534 1.70870 Alpha virt. eigenvalues -- 1.72888 1.76227 1.79959 1.81842 1.83344 Alpha virt. eigenvalues -- 1.84411 1.85554 1.86238 1.88320 1.89859 Alpha virt. eigenvalues -- 1.92650 1.94738 1.96199 1.99039 2.01788 Alpha virt. eigenvalues -- 2.04240 2.07625 2.09463 2.13606 2.14769 Alpha virt. eigenvalues -- 2.16221 2.17685 2.21067 2.22211 2.23599 Alpha virt. eigenvalues -- 2.25228 2.26081 2.26556 2.28158 2.30221 Alpha virt. eigenvalues -- 2.32144 2.33034 2.35857 2.36235 2.37935 Alpha virt. eigenvalues -- 2.40334 2.41659 2.44420 2.44914 2.46947 Alpha virt. eigenvalues -- 2.52350 2.55849 2.56904 2.61329 2.64151 Alpha virt. eigenvalues -- 2.72551 2.74239 2.74745 2.77011 2.78308 Alpha virt. eigenvalues -- 2.80621 2.81571 2.82836 2.83611 2.85142 Alpha virt. eigenvalues -- 2.86566 2.89631 2.91914 2.99954 3.02709 Alpha virt. eigenvalues -- 3.11907 3.20005 3.22062 3.23068 3.25856 Alpha virt. eigenvalues -- 3.27589 3.28637 3.32037 3.34296 3.38597 Alpha virt. eigenvalues -- 3.38803 3.41002 3.44267 3.44992 3.45882 Alpha virt. eigenvalues -- 3.49080 3.51525 3.53081 3.55016 3.55885 Alpha virt. eigenvalues -- 3.56994 3.59720 3.61096 3.62674 3.63827 Alpha virt. eigenvalues -- 3.64845 3.66602 3.68741 3.74377 3.75812 Alpha virt. eigenvalues -- 3.79449 3.81498 3.86293 3.89820 3.92672 Alpha virt. eigenvalues -- 4.18878 4.19498 4.21267 4.22514 4.23410 Alpha virt. eigenvalues -- 4.27832 4.31256 4.39786 4.41828 4.42494 Alpha virt. eigenvalues -- 4.46439 5.97959 6.39832 6.43007 6.48855 Alpha virt. eigenvalues -- 9.10140 9.10405 9.22883 9.28015 9.46742 Alpha virt. eigenvalues -- 11.54093 11.68298 11.73857 23.84973 23.89961 Alpha virt. eigenvalues -- 23.96692 23.99127 24.01641 24.05185 66.89875 Alpha virt. eigenvalues -- 141.47640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566226 0.299321 0.093583 -0.120355 0.137624 -0.026631 2 Si 0.299321 11.497853 0.259028 -0.067530 -0.131444 -0.003089 3 C 0.093583 0.259028 5.711550 0.045412 -0.024304 0.011839 4 C -0.120355 -0.067530 0.045412 5.392531 0.112369 -0.037786 5 C 0.137624 -0.131444 -0.024304 0.112369 5.465230 0.411741 6 H -0.026631 -0.003089 0.011839 -0.037786 0.411741 0.606466 7 H -0.058430 0.025356 -0.015559 -0.032980 0.417641 -0.039854 8 H -0.000718 0.023675 -0.075889 0.468299 -0.076153 -0.008209 9 H 0.013498 0.002230 -0.017463 0.386368 -0.027932 -0.000994 10 H -0.010103 -0.016448 0.392713 -0.040109 0.015486 -0.000183 11 H -0.005469 -0.024602 0.394562 -0.028945 0.016811 -0.000181 12 F 0.034298 0.308570 0.027417 -0.020924 -0.021062 -0.000086 13 C -0.042946 0.286959 -0.027901 0.030122 -0.033735 -0.001349 14 C -0.020088 -0.043005 -0.017429 0.021402 0.033697 0.000584 15 H -0.002732 0.006693 -0.002674 -0.001686 -0.000445 0.000027 16 H 0.001406 -0.002543 0.000425 0.001064 -0.000640 -0.000002 17 H -0.002142 0.006416 0.000548 -0.004286 0.000599 0.000003 18 H -0.008941 -0.022878 -0.000552 -0.000526 0.000976 -0.000000 19 H 0.001424 -0.008273 -0.013251 -0.000747 -0.000808 0.000011 20 H 0.390762 -0.046359 -0.003206 0.014820 0.005919 -0.001849 21 H 0.397622 0.019318 -0.016271 0.021409 -0.085834 -0.011195 7 8 9 10 11 12 1 C -0.058430 -0.000718 0.013498 -0.010103 -0.005469 0.034298 2 Si 0.025356 0.023675 0.002230 -0.016448 -0.024602 0.308570 3 C -0.015559 -0.075889 -0.017463 0.392713 0.394562 0.027417 4 C -0.032980 0.468299 0.386368 -0.040109 -0.028945 -0.020924 5 C 0.417641 -0.076153 -0.027932 0.015486 0.016811 -0.021062 6 H -0.039854 -0.008209 -0.000994 -0.000183 -0.000181 -0.000086 7 H 0.592686 0.007954 -0.008225 0.000919 -0.000212 -0.000996 8 H 0.007954 0.600121 -0.039813 0.007410 -0.010732 -0.000140 9 H -0.008225 -0.039813 0.604929 -0.011704 -0.000582 -0.000025 10 H 0.000919 0.007410 -0.011704 0.561094 -0.030064 -0.002412 11 H -0.000212 -0.010732 -0.000582 -0.030064 0.572306 0.000757 12 F -0.000996 -0.000140 -0.000025 -0.002412 0.000757 9.230634 13 C 0.000003 -0.001003 -0.000665 -0.003076 0.007422 -0.063535 14 C -0.000448 -0.000201 -0.000053 0.003419 -0.006309 0.014848 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000057 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000089 0.000715 0.000991 20 H -0.008975 -0.000136 -0.000196 -0.000029 0.000028 -0.001194 21 H 0.007835 0.000596 -0.000094 -0.000174 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042946 -0.020088 -0.002732 0.001406 -0.002142 -0.008941 2 Si 0.286959 -0.043005 0.006693 -0.002543 0.006416 -0.022878 3 C -0.027901 -0.017429 -0.002674 0.000425 0.000548 -0.000552 4 C 0.030122 0.021402 -0.001686 0.001064 -0.004286 -0.000526 5 C -0.033735 0.033697 -0.000445 -0.000640 0.000599 0.000976 6 H -0.001349 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.001003 -0.000201 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000665 -0.000053 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003076 0.003419 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007422 -0.006309 0.000117 -0.000100 0.000879 -0.000057 12 F -0.063535 0.014848 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.911810 -0.213424 -0.056962 -0.007531 -0.063238 0.408145 14 C -0.213424 5.461589 0.426761 0.384187 0.430452 -0.037688 15 H -0.056962 0.426761 0.575487 -0.031025 -0.034848 -0.005479 16 H -0.007531 0.384187 -0.031025 0.579797 -0.031265 -0.007507 17 H -0.063238 0.430452 -0.034848 -0.031265 0.573394 0.007672 18 H 0.408145 -0.037688 -0.005479 -0.007507 0.007672 0.572312 19 H 0.393380 -0.035466 0.007520 -0.008098 -0.004794 -0.031822 20 H -0.000889 0.004192 -0.000066 -0.000002 -0.000017 0.000082 21 H 0.006351 -0.009317 0.002347 -0.000077 0.000160 0.000776 19 20 21 1 C 0.001424 0.390762 0.397622 2 Si -0.008273 -0.046359 0.019318 3 C -0.013251 -0.003206 -0.016271 4 C -0.000747 0.014820 0.021409 5 C -0.000808 0.005919 -0.085834 6 H 0.000011 -0.001849 -0.011195 7 H 0.000005 -0.008975 0.007835 8 H 0.000038 -0.000136 0.000596 9 H -0.000004 -0.000196 -0.000094 10 H 0.000089 -0.000029 -0.000174 11 H 0.000715 0.000028 -0.000106 12 F 0.000991 -0.001194 0.000805 13 C 0.393380 -0.000889 0.006351 14 C -0.035466 0.004192 -0.009317 15 H 0.007520 -0.000066 0.002347 16 H -0.008098 -0.000002 -0.000077 17 H -0.004794 -0.000017 0.000160 18 H -0.031822 0.000082 0.000776 19 H 0.571058 -0.000092 -0.000058 20 H -0.000092 0.559255 -0.031236 21 H -0.000058 -0.031236 0.580785 Mulliken charges: 1 1 C -0.637207 2 Si 1.630753 3 C -0.722578 4 C -0.137923 5 C -0.215736 6 H 0.100739 7 H 0.113257 8 H 0.104799 9 H 0.100689 10 H 0.133252 11 H 0.113764 12 F -0.507297 13 C -0.527939 14 C -0.397703 15 H 0.117083 16 H 0.122074 17 H 0.120333 18 H 0.125909 19 H 0.128182 20 H 0.119189 21 H 0.116359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401659 2 Si 1.630753 3 C -0.475562 4 C 0.067565 5 C -0.001740 12 F -0.507297 13 C -0.273847 14 C -0.038213 APT charges: 1 1 C -0.291079 2 Si 1.589096 3 C -0.290442 4 C 0.116293 5 C 0.117141 6 H -0.057719 7 H -0.039631 8 H -0.043245 9 H -0.053997 10 H -0.016311 11 H -0.003399 12 F -0.713645 13 C -0.273496 14 C 0.085178 15 H -0.014379 16 H -0.033069 17 H -0.014681 18 H -0.021422 19 H -0.022415 20 H -0.010596 21 H -0.008183 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309858 2 Si 1.589096 3 C -0.310152 4 C 0.019052 5 C 0.019791 12 F -0.713645 13 C -0.317334 14 C 0.023049 Electronic spatial extent (au): = 1261.1301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1709 Y= -1.8853 Z= 0.2194 Tot= 1.9057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2349 YY= -63.3000 ZZ= -57.1960 XY= 0.9000 XZ= -0.1743 YZ= 0.5789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6754 YY= -4.3897 ZZ= 1.7143 XY= 0.9000 XZ= -0.1743 YZ= 0.5789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5770 YYY= 2.5989 ZZZ= -1.9619 XYY= 1.7574 XXY= 7.0693 XXZ= -1.6486 XZZ= -2.4373 YZZ= 6.6062 YYZ= 1.9437 XYZ= -1.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0303 YYYY= -477.0046 ZZZZ= -333.2889 XXXY= -3.2582 XXXZ= -3.1114 YYYX= -1.3750 YYYZ= 0.2206 ZZZX= 0.9725 ZZZY= -3.3699 XXYY= -232.4073 XXZZ= -211.2128 YYZZ= -123.8307 XXYZ= -2.4346 YYXZ= 1.2725 ZZXY= -1.2607 N-N= 4.865944007329D+02 E-N=-2.449491282857D+03 KE= 6.240382478394D+02 Exact polarizability: 102.782 -1.190 85.448 0.216 0.960 86.913 Approx polarizability: 131.221 -1.760 123.926 0.055 -0.080 124.087 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 -0.000832080 0.000100265 -0.000004112 2 14 0.000441422 -0.000271002 0.000020920 3 6 -0.000519507 0.000567182 -0.000051913 4 6 0.000157952 -0.000096302 0.000329783 5 6 0.000260285 -0.000095602 -0.000306231 6 1 -0.000160538 0.000151936 0.000293875 7 1 0.000036531 -0.000016742 -0.000017500 8 1 0.000017535 -0.000017095 -0.000009260 9 1 -0.000198518 0.000038743 -0.000297337 10 1 0.000098684 -0.000090933 -0.000075970 11 1 0.000318131 -0.000221646 -0.000039147 12 9 -0.000038801 0.000095604 -0.000011408 13 6 -0.000059724 0.000065507 0.000012508 14 6 0.000039702 -0.000008539 -0.000009862 15 1 -0.000009909 -0.000004606 0.000003601 16 1 -0.000000318 0.000014392 -0.000000554 17 1 -0.000010254 -0.000010222 -0.000002478 18 1 -0.000021476 -0.000018623 0.000007033 19 1 -0.000013560 -0.000015165 -0.000001989 20 1 0.000356186 -0.000133813 0.000065434 21 1 0.000138256 -0.000033339 0.000094607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832080 RMS 0.000200098 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 486.5636961506 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000082 -0.000054 0.000004 Rot= 1.000000 0.000009 -0.000003 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) = -626.034455111 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 0.63294242D+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= 6.62D+01 1.75D+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= 4.45D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.16D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10967 -24.64773 -10.17177 -10.17090 -10.17069 Alpha occ. eigenvalues -- -10.16092 -10.15281 -10.15259 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63624 -1.16464 -0.80768 -0.76284 Alpha occ. eigenvalues -- -0.71202 -0.65117 -0.62385 -0.57000 -0.51314 Alpha occ. eigenvalues -- -0.47217 -0.46859 -0.45078 -0.43863 -0.43125 Alpha occ. eigenvalues -- -0.42205 -0.41147 -0.37827 -0.37620 -0.36814 Alpha occ. eigenvalues -- -0.35916 -0.35435 -0.34061 -0.33048 -0.28900 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01417 0.01734 0.02550 Alpha virt. eigenvalues -- 0.03857 0.04256 0.04936 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06879 0.07178 0.07507 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09893 0.10224 0.10450 0.10899 0.12184 Alpha virt. eigenvalues -- 0.12250 0.12928 0.13109 0.13639 0.14213 Alpha virt. eigenvalues -- 0.14398 0.14938 0.15256 0.16150 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18211 0.19568 0.20327 0.20757 Alpha virt. eigenvalues -- 0.21172 0.21925 0.22988 0.23767 0.24742 Alpha virt. eigenvalues -- 0.25458 0.26349 0.27752 0.28773 0.29169 Alpha virt. eigenvalues -- 0.29829 0.30378 0.31737 0.33212 0.34121 Alpha virt. eigenvalues -- 0.34230 0.34806 0.35668 0.36666 0.38194 Alpha virt. eigenvalues -- 0.38777 0.39372 0.41730 0.42020 0.43341 Alpha virt. eigenvalues -- 0.44555 0.46496 0.46965 0.47249 0.48657 Alpha virt. eigenvalues -- 0.52154 0.53048 0.53789 0.54479 0.55803 Alpha virt. eigenvalues -- 0.56756 0.57616 0.59130 0.60143 0.61171 Alpha virt. eigenvalues -- 0.62012 0.62497 0.63789 0.64048 0.65557 Alpha virt. eigenvalues -- 0.66359 0.67391 0.67791 0.70226 0.71192 Alpha virt. eigenvalues -- 0.71520 0.72935 0.73693 0.74229 0.74960 Alpha virt. eigenvalues -- 0.75107 0.75280 0.77345 0.78791 0.81013 Alpha virt. eigenvalues -- 0.82260 0.84553 0.87290 0.89119 0.90687 Alpha virt. eigenvalues -- 0.91380 0.93586 0.95328 0.96947 1.01197 Alpha virt. eigenvalues -- 1.02416 1.04545 1.05732 1.07093 1.09995 Alpha virt. eigenvalues -- 1.12150 1.14496 1.17295 1.18946 1.20854 Alpha virt. eigenvalues -- 1.23241 1.23718 1.25487 1.27663 1.29234 Alpha virt. eigenvalues -- 1.30112 1.31256 1.31609 1.34045 1.38542 Alpha virt. eigenvalues -- 1.38843 1.39728 1.39979 1.41715 1.45625 Alpha virt. eigenvalues -- 1.47313 1.48560 1.49190 1.50201 1.52302 Alpha virt. eigenvalues -- 1.58046 1.66687 1.67309 1.69499 1.70843 Alpha virt. eigenvalues -- 1.72907 1.76193 1.79916 1.81840 1.83319 Alpha virt. eigenvalues -- 1.84391 1.85692 1.86266 1.88294 1.89870 Alpha virt. eigenvalues -- 1.92599 1.94762 1.96215 1.98977 2.01753 Alpha virt. eigenvalues -- 2.04186 2.07649 2.09453 2.13536 2.14755 Alpha virt. eigenvalues -- 2.16226 2.17669 2.21195 2.22208 2.23727 Alpha virt. eigenvalues -- 2.25188 2.26012 2.26542 2.28104 2.30178 Alpha virt. eigenvalues -- 2.32140 2.33034 2.35832 2.36192 2.37931 Alpha virt. eigenvalues -- 2.40377 2.41794 2.44589 2.44991 2.46976 Alpha virt. eigenvalues -- 2.52150 2.55793 2.56802 2.61387 2.64094 Alpha virt. eigenvalues -- 2.72541 2.74230 2.74778 2.77041 2.78320 Alpha virt. eigenvalues -- 2.80584 2.81599 2.82703 2.83725 2.85112 Alpha virt. eigenvalues -- 2.86588 2.89644 2.91899 2.99945 3.02783 Alpha virt. eigenvalues -- 3.11927 3.19990 3.21906 3.23087 3.25826 Alpha virt. eigenvalues -- 3.27556 3.28626 3.31996 3.34456 3.38625 Alpha virt. eigenvalues -- 3.38857 3.41083 3.44250 3.45056 3.45740 Alpha virt. eigenvalues -- 3.49171 3.51559 3.53054 3.55042 3.55885 Alpha virt. eigenvalues -- 3.56915 3.59749 3.61052 3.62661 3.63861 Alpha virt. eigenvalues -- 3.64874 3.66603 3.68768 3.74341 3.75886 Alpha virt. eigenvalues -- 3.79407 3.81475 3.86309 3.89834 3.92589 Alpha virt. eigenvalues -- 4.18849 4.19503 4.21257 4.22519 4.23416 Alpha virt. eigenvalues -- 4.27940 4.31361 4.39524 4.41799 4.42371 Alpha virt. eigenvalues -- 4.46170 5.98068 6.39861 6.43025 6.48886 Alpha virt. eigenvalues -- 9.10157 9.10423 9.22920 9.28048 9.46726 Alpha virt. eigenvalues -- 11.54198 11.68310 11.73881 23.84925 23.89967 Alpha virt. eigenvalues -- 23.96650 23.99085 24.01631 24.05121 66.89889 Alpha virt. eigenvalues -- 141.47775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565317 0.296750 0.092579 -0.118917 0.140779 -0.027798 2 Si 0.296750 11.494827 0.258281 -0.066960 -0.129295 -0.003208 3 C 0.092579 0.258281 5.708881 0.047233 -0.022525 0.011634 4 C -0.118917 -0.066960 0.047233 5.393559 0.107668 -0.036996 5 C 0.140779 -0.129295 -0.022525 0.107668 5.463771 0.412531 6 H -0.027798 -0.003208 0.011634 -0.036996 0.412531 0.606253 7 H -0.058455 0.025262 -0.015546 -0.032887 0.417797 -0.039859 8 H -0.000839 0.023551 -0.075770 0.468528 -0.076142 -0.008159 9 H 0.013251 0.002168 -0.018534 0.386839 -0.026992 -0.000986 10 H -0.010149 -0.015942 0.392617 -0.039986 0.015158 -0.000183 11 H -0.005355 -0.023943 0.395178 -0.029791 0.016581 -0.000180 12 F 0.034598 0.308857 0.027522 -0.021072 -0.021120 -0.000085 13 C -0.042614 0.287852 -0.027507 0.029818 -0.034473 -0.001338 14 C -0.020004 -0.043874 -0.017573 0.021669 0.033730 0.000582 15 H -0.002734 0.006709 -0.002727 -0.001666 -0.000414 0.000027 16 H 0.001408 -0.002520 0.000440 0.001052 -0.000645 -0.000002 17 H -0.002163 0.006508 0.000545 -0.004279 0.000599 0.000003 18 H -0.008909 -0.022747 -0.000573 -0.000520 0.000964 -0.000000 19 H 0.001344 -0.008260 -0.013288 -0.000722 -0.000740 0.000010 20 H 0.391167 -0.045713 -0.003155 0.014483 0.005236 -0.001840 21 H 0.397557 0.019776 -0.016249 0.021262 -0.085812 -0.011279 7 8 9 10 11 12 1 C -0.058455 -0.000839 0.013251 -0.010149 -0.005355 0.034598 2 Si 0.025262 0.023551 0.002168 -0.015942 -0.023943 0.308857 3 C -0.015546 -0.075770 -0.018534 0.392617 0.395178 0.027522 4 C -0.032887 0.468528 0.386839 -0.039986 -0.029791 -0.021072 5 C 0.417797 -0.076142 -0.026992 0.015158 0.016581 -0.021120 6 H -0.039859 -0.008159 -0.000986 -0.000183 -0.000180 -0.000085 7 H 0.592536 0.007946 -0.008194 0.000925 -0.000211 -0.000992 8 H 0.007946 0.600005 -0.039822 0.007417 -0.010853 -0.000141 9 H -0.008194 -0.039822 0.604841 -0.011799 -0.000562 -0.000025 10 H 0.000925 0.007417 -0.011799 0.561706 -0.030243 -0.002459 11 H -0.000211 -0.010853 -0.000562 -0.030243 0.572663 0.000767 12 F -0.000992 -0.000141 -0.000025 -0.002459 0.000767 9.230822 13 C 0.000001 -0.000964 -0.000655 -0.002967 0.007251 -0.063588 14 C -0.000451 -0.000221 -0.000062 0.003371 -0.006281 0.014816 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000145 0.000031 0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000086 0.000714 0.000983 20 H -0.009059 -0.000131 -0.000195 -0.000026 0.000028 -0.001248 21 H 0.007825 0.000598 -0.000095 -0.000170 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.042614 -0.020004 -0.002734 0.001408 -0.002163 -0.008909 2 Si 0.287852 -0.043874 0.006709 -0.002520 0.006508 -0.022747 3 C -0.027507 -0.017573 -0.002727 0.000440 0.000545 -0.000573 4 C 0.029818 0.021669 -0.001666 0.001052 -0.004279 -0.000520 5 C -0.034473 0.033730 -0.000414 -0.000645 0.000599 0.000964 6 H -0.001338 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000964 -0.000221 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000062 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002967 0.003371 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007251 -0.006281 0.000119 -0.000100 0.000875 -0.000054 12 F -0.063588 0.014816 -0.000052 -0.000152 -0.000047 -0.000398 13 C 5.909726 -0.212586 -0.056926 -0.007617 -0.063292 0.408226 14 C -0.212586 5.461668 0.426723 0.384188 0.430442 -0.037831 15 H -0.056926 0.426723 0.575540 -0.031030 -0.034848 -0.005476 16 H -0.007617 0.384188 -0.031030 0.579929 -0.031273 -0.007512 17 H -0.063292 0.430442 -0.034848 -0.031273 0.573437 0.007673 18 H 0.408226 -0.037831 -0.005476 -0.007512 0.007673 0.572359 19 H 0.393637 -0.035573 0.007518 -0.008100 -0.004785 -0.031816 20 H -0.000902 0.004158 -0.000062 -0.000002 -0.000017 0.000077 21 H 0.006358 -0.009363 0.002327 -0.000077 0.000162 0.000770 19 20 21 1 C 0.001344 0.391167 0.397557 2 Si -0.008260 -0.045713 0.019776 3 C -0.013288 -0.003155 -0.016249 4 C -0.000722 0.014483 0.021262 5 C -0.000740 0.005236 -0.085812 6 H 0.000010 -0.001840 -0.011279 7 H 0.000005 -0.009059 0.007825 8 H 0.000039 -0.000131 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000086 -0.000026 -0.000170 11 H 0.000714 0.000028 -0.000106 12 F 0.000983 -0.001248 0.000798 13 C 0.393637 -0.000902 0.006358 14 C -0.035573 0.004158 -0.009363 15 H 0.007518 -0.000062 0.002327 16 H -0.008100 -0.000002 -0.000077 17 H -0.004785 -0.000017 0.000162 18 H -0.031816 0.000077 0.000770 19 H 0.571042 -0.000089 -0.000057 20 H -0.000089 0.559904 -0.031368 21 H -0.000057 -0.031368 0.581064 Mulliken charges: 1 1 C -0.636814 2 Si 1.631919 3 C -0.721465 4 C -0.138314 5 C -0.216658 6 H 0.100874 7 H 0.113335 8 H 0.104853 9 H 0.100789 10 H 0.132721 11 H 0.113502 12 F -0.507785 13 C -0.527440 14 C -0.397529 15 H 0.117038 16 H 0.122022 17 H 0.120277 18 H 0.125789 19 H 0.128056 20 H 0.118753 21 H 0.116078 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401984 2 Si 1.631919 3 C -0.475242 4 C 0.067328 5 C -0.002449 12 F -0.507785 13 C -0.273595 14 C -0.038192 APT charges: 1 1 C -0.291794 2 Si 1.590995 3 C -0.290981 4 C 0.115713 5 C 0.116555 6 H -0.057578 7 H -0.039663 8 H -0.043288 9 H -0.053924 10 H -0.016334 11 H -0.003231 12 F -0.713593 13 C -0.273221 14 C 0.085227 15 H -0.014471 16 H -0.033202 17 H -0.014758 18 H -0.021427 19 H -0.022440 20 H -0.010490 21 H -0.008095 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310379 2 Si 1.590995 3 C -0.310546 4 C 0.018501 5 C 0.019313 12 F -0.713593 13 C -0.317088 14 C 0.022797 Electronic spatial extent (au): = 1261.2368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1523 Y= -1.8943 Z= 0.2200 Tot= 1.9131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2496 YY= -63.3148 ZZ= -57.1409 XY= 0.9072 XZ= -0.1717 YZ= 0.5876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6522 YY= -4.4130 ZZ= 1.7608 XY= 0.9072 XZ= -0.1717 YZ= 0.5876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6472 YYY= 2.5819 ZZZ= -1.9445 XYY= 1.7582 XXY= 7.1481 XXZ= -1.6291 XZZ= -2.2551 YZZ= 6.5284 YYZ= 1.9128 XYZ= -1.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4638 YYYY= -477.0491 ZZZZ= -333.0463 XXXY= -3.0873 XXXZ= -3.0677 YYYX= -1.4162 YYYZ= 0.2551 ZZZX= 1.0175 ZZZY= -3.3258 XXYY= -232.5208 XXZZ= -210.9405 YYZZ= -123.8112 XXYZ= -2.3848 YYXZ= 1.2598 ZZXY= -1.3483 N-N= 4.865636961506D+02 E-N=-2.449431102566D+03 KE= 6.240365908427D+02 Exact polarizability: 102.720 -1.170 85.432 0.208 0.951 86.930 Approx polarizability: 131.107 -1.725 123.884 0.034 -0.103 124.123 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 0.000829887 -0.000096992 0.000018586 2 14 -0.000441945 0.000271336 -0.000019286 3 6 0.000513755 -0.000567287 0.000039482 4 6 -0.000150281 0.000093473 -0.000334598 5 6 -0.000251883 0.000089943 0.000310224 6 1 0.000155619 -0.000149508 -0.000299886 7 1 -0.000036430 0.000015680 0.000019129 8 1 -0.000017612 0.000017972 0.000006144 9 1 0.000191584 -0.000035291 0.000299722 10 1 -0.000100043 0.000093322 0.000079703 11 1 -0.000312761 0.000231721 0.000046161 12 9 0.000039054 -0.000095220 0.000016334 13 6 0.000059805 -0.000065250 -0.000011249 14 6 -0.000039844 0.000008297 0.000007981 15 1 0.000009937 0.000002700 -0.000006217 16 1 0.000000297 -0.000014480 -0.000001644 17 1 0.000010135 0.000011711 -0.000000427 18 1 0.000021619 0.000017064 -0.000005009 19 1 0.000013561 0.000017038 0.000003760 20 1 -0.000357136 0.000121969 -0.000071238 21 1 -0.000137319 0.000031800 -0.000097671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829887 RMS 0.000199645 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 486.5800696130 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000020 -0.000052 -0.000046 Rot= 1.000000 0.000019 0.000020 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) = -626.034453906 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 0.63020419D+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= 6.63D+01 1.74D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17179 -10.17079 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15282 -10.15252 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16476 -0.80770 -0.76291 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47227 -0.46850 -0.45085 -0.43871 -0.43130 Alpha occ. eigenvalues -- -0.42215 -0.41153 -0.37841 -0.37622 -0.36822 Alpha occ. eigenvalues -- -0.35922 -0.35466 -0.34040 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01736 0.02561 Alpha virt. eigenvalues -- 0.03855 0.04256 0.04943 0.05361 0.05664 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07509 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10449 0.10892 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12925 0.13105 0.13624 0.14206 Alpha virt. eigenvalues -- 0.14398 0.14938 0.15259 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17597 0.18219 0.19562 0.20346 0.20783 Alpha virt. eigenvalues -- 0.21172 0.21912 0.22990 0.23768 0.24724 Alpha virt. eigenvalues -- 0.25469 0.26351 0.27769 0.28770 0.29162 Alpha virt. eigenvalues -- 0.29812 0.30381 0.31757 0.33198 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34810 0.35665 0.36668 0.38191 Alpha virt. eigenvalues -- 0.38774 0.39365 0.41734 0.42021 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46495 0.46942 0.47245 0.48665 Alpha virt. eigenvalues -- 0.52131 0.53042 0.53801 0.54473 0.55806 Alpha virt. eigenvalues -- 0.56746 0.57598 0.59131 0.60178 0.61167 Alpha virt. eigenvalues -- 0.62019 0.62490 0.63755 0.64073 0.65543 Alpha virt. eigenvalues -- 0.66368 0.67386 0.67794 0.70196 0.71150 Alpha virt. eigenvalues -- 0.71533 0.72983 0.73706 0.74219 0.74955 Alpha virt. eigenvalues -- 0.75109 0.75305 0.77341 0.78792 0.81016 Alpha virt. eigenvalues -- 0.82272 0.84567 0.87353 0.89131 0.90703 Alpha virt. eigenvalues -- 0.91387 0.93596 0.95326 0.96980 1.01053 Alpha virt. eigenvalues -- 1.02436 1.04602 1.05711 1.07069 1.09993 Alpha virt. eigenvalues -- 1.12108 1.14548 1.17288 1.18964 1.20855 Alpha virt. eigenvalues -- 1.23269 1.23712 1.25517 1.27671 1.29240 Alpha virt. eigenvalues -- 1.30037 1.31308 1.31626 1.34044 1.38606 Alpha virt. eigenvalues -- 1.38797 1.39750 1.39985 1.41693 1.45632 Alpha virt. eigenvalues -- 1.47293 1.48593 1.49199 1.50177 1.52292 Alpha virt. eigenvalues -- 1.58023 1.66663 1.67304 1.69527 1.70826 Alpha virt. eigenvalues -- 1.72906 1.76203 1.79972 1.81842 1.83321 Alpha virt. eigenvalues -- 1.84409 1.85694 1.86257 1.88281 1.89885 Alpha virt. eigenvalues -- 1.92587 1.94737 1.96197 1.98997 2.01875 Alpha virt. eigenvalues -- 2.04226 2.07501 2.09486 2.13551 2.14778 Alpha virt. eigenvalues -- 2.16219 2.17679 2.21181 2.22185 2.23780 Alpha virt. eigenvalues -- 2.25167 2.25983 2.26547 2.28146 2.30202 Alpha virt. eigenvalues -- 2.32136 2.33044 2.35839 2.36226 2.37929 Alpha virt. eigenvalues -- 2.40386 2.41773 2.44453 2.44911 2.46944 Alpha virt. eigenvalues -- 2.52283 2.55769 2.56889 2.61395 2.64101 Alpha virt. eigenvalues -- 2.72544 2.74257 2.74758 2.77016 2.78305 Alpha virt. eigenvalues -- 2.80607 2.81569 2.82782 2.83654 2.85134 Alpha virt. eigenvalues -- 2.86603 2.89638 2.91885 2.99964 3.02730 Alpha virt. eigenvalues -- 3.11928 3.20040 3.21960 3.23068 3.25794 Alpha virt. eigenvalues -- 3.27584 3.28650 3.32005 3.34387 3.38610 Alpha virt. eigenvalues -- 3.38829 3.41042 3.44280 3.45049 3.45798 Alpha virt. eigenvalues -- 3.49097 3.51584 3.53130 3.55062 3.55831 Alpha virt. eigenvalues -- 3.56930 3.59739 3.61078 3.62663 3.63824 Alpha virt. eigenvalues -- 3.64848 3.66563 3.68757 3.74322 3.75842 Alpha virt. eigenvalues -- 3.79444 3.81497 3.86294 3.89841 3.92622 Alpha virt. eigenvalues -- 4.18859 4.19505 4.21261 4.22516 4.23413 Alpha virt. eigenvalues -- 4.27865 4.31330 4.39661 4.41842 4.42369 Alpha virt. eigenvalues -- 4.46340 5.98017 6.39845 6.43016 6.48865 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22904 9.28028 9.46730 Alpha virt. eigenvalues -- 11.54139 11.68299 11.73869 23.84953 23.89963 Alpha virt. eigenvalues -- 23.96676 23.99093 24.01640 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565975 0.299065 0.092961 -0.119741 0.138932 -0.027285 2 Si 0.299065 11.495966 0.258445 -0.067630 -0.130087 -0.003058 3 C 0.092961 0.258445 5.708199 0.047671 -0.023594 0.011754 4 C -0.119741 -0.067630 0.047671 5.393419 0.110064 -0.037677 5 C 0.138932 -0.130087 -0.023594 0.110064 5.463742 0.412124 6 H -0.027285 -0.003058 0.011754 -0.037677 0.412124 0.606714 7 H -0.058631 0.025279 -0.015430 -0.033144 0.417983 -0.039808 8 H -0.000857 0.023554 -0.075610 0.468247 -0.076063 -0.008211 9 H 0.013281 0.002118 -0.017905 0.386660 -0.027128 -0.000989 10 H -0.010118 -0.015972 0.392658 -0.040084 0.015237 -0.000182 11 H -0.005289 -0.024038 0.395150 -0.029939 0.016684 -0.000181 12 F 0.034427 0.308765 0.027529 -0.020980 -0.021117 -0.000086 13 C -0.042938 0.287109 -0.027716 0.030212 -0.034456 -0.001346 14 C -0.020228 -0.043269 -0.017496 0.021498 0.033902 0.000581 15 H -0.002754 0.006818 -0.002754 -0.001680 -0.000435 0.000027 16 H 0.001416 -0.002557 0.000435 0.001062 -0.000649 -0.000002 17 H -0.002142 0.006388 0.000605 -0.004290 0.000604 0.000003 18 H -0.008902 -0.022885 -0.000537 -0.000527 0.000987 -0.000001 19 H 0.001395 -0.008145 -0.013348 -0.000729 -0.000792 0.000011 20 H 0.390750 -0.046145 -0.003285 0.014701 0.005980 -0.001854 21 H 0.397577 0.019251 -0.016258 0.021402 -0.085749 -0.011265 7 8 9 10 11 12 1 C -0.058631 -0.000857 0.013281 -0.010118 -0.005289 0.034427 2 Si 0.025279 0.023554 0.002118 -0.015972 -0.024038 0.308765 3 C -0.015430 -0.075610 -0.017905 0.392658 0.395150 0.027529 4 C -0.033144 0.468247 0.386660 -0.040084 -0.029939 -0.020980 5 C 0.417983 -0.076063 -0.027128 0.015237 0.016684 -0.021117 6 H -0.039808 -0.008211 -0.000989 -0.000182 -0.000181 -0.000086 7 H 0.592565 0.007953 -0.008184 0.000915 -0.000211 -0.000999 8 H 0.007953 0.600153 -0.039875 0.007412 -0.010843 -0.000142 9 H -0.008184 -0.039875 0.604498 -0.011731 -0.000561 -0.000023 10 H 0.000915 0.007412 -0.011731 0.561762 -0.030242 -0.002477 11 H -0.000211 -0.010843 -0.000561 -0.030242 0.572856 0.000771 12 F -0.000999 -0.000142 -0.000023 -0.002477 0.000771 9.230740 13 C 0.000007 -0.000981 -0.000660 -0.002986 0.007248 -0.063655 14 C -0.000450 -0.000201 -0.000055 0.003374 -0.006290 0.014848 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000030 -0.000000 0.000872 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000398 19 H 0.000005 0.000039 -0.000003 0.000087 0.000717 0.000989 20 H -0.008976 -0.000134 -0.000194 -0.000026 0.000028 -0.001183 21 H 0.007843 0.000609 -0.000097 -0.000172 -0.000108 0.000801 13 14 15 16 17 18 1 C -0.042938 -0.020228 -0.002754 0.001416 -0.002142 -0.008902 2 Si 0.287109 -0.043269 0.006818 -0.002557 0.006388 -0.022885 3 C -0.027716 -0.017496 -0.002754 0.000435 0.000605 -0.000537 4 C 0.030212 0.021498 -0.001680 0.001062 -0.004290 -0.000527 5 C -0.034456 0.033902 -0.000435 -0.000649 0.000604 0.000987 6 H -0.001346 0.000581 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000007 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000981 -0.000201 -0.000039 -0.000009 0.000144 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002986 0.003374 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007248 -0.006290 0.000120 -0.000100 0.000872 -0.000054 12 F -0.063655 0.014848 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.911395 -0.213268 -0.056957 -0.007544 -0.063283 0.408220 14 C -0.213268 5.461841 0.426729 0.384162 0.430468 -0.037803 15 H -0.056957 0.426729 0.575528 -0.031029 -0.034841 -0.005482 16 H -0.007544 0.384162 -0.031029 0.579867 -0.031263 -0.007511 17 H -0.063283 0.430468 -0.034841 -0.031263 0.573367 0.007676 18 H 0.408220 -0.037803 -0.005482 -0.007511 0.007676 0.572391 19 H 0.393470 -0.035460 0.007513 -0.008096 -0.004783 -0.031824 20 H -0.000888 0.004192 -0.000066 -0.000002 -0.000017 0.000081 21 H 0.006385 -0.009306 0.002348 -0.000077 0.000160 0.000773 19 20 21 1 C 0.001395 0.390750 0.397577 2 Si -0.008145 -0.046145 0.019251 3 C -0.013348 -0.003285 -0.016258 4 C -0.000729 0.014701 0.021402 5 C -0.000792 0.005980 -0.085749 6 H 0.000011 -0.001854 -0.011265 7 H 0.000005 -0.008976 0.007843 8 H 0.000039 -0.000134 0.000609 9 H -0.000003 -0.000194 -0.000097 10 H 0.000087 -0.000026 -0.000172 11 H 0.000717 0.000028 -0.000108 12 F 0.000989 -0.001183 0.000801 13 C 0.393470 -0.000888 0.006385 14 C -0.035460 0.004192 -0.009306 15 H 0.007513 -0.000066 0.002348 16 H -0.008096 -0.000002 -0.000077 17 H -0.004783 -0.000017 0.000160 18 H -0.031824 0.000081 0.000773 19 H 0.570970 -0.000092 -0.000058 20 H -0.000092 0.559117 -0.031235 21 H -0.000058 -0.031235 0.580784 Mulliken charges: 1 1 C -0.636893 2 Si 1.631029 3 C -0.721472 4 C -0.138513 5 C -0.216169 6 H 0.100731 7 H 0.113263 8 H 0.104849 9 H 0.100814 10 H 0.132623 11 H 0.113412 12 F -0.507558 13 C -0.527367 14 C -0.397770 15 H 0.117031 16 H 0.122049 17 H 0.120343 18 H 0.125820 19 H 0.128136 20 H 0.119249 21 H 0.116394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401250 2 Si 1.631029 3 C -0.475437 4 C 0.067150 5 C -0.002175 12 F -0.507558 13 C -0.273411 14 C -0.038348 APT charges: 1 1 C -0.290750 2 Si 1.590056 3 C -0.291383 4 C 0.115928 5 C 0.116915 6 H -0.057935 7 H -0.039541 8 H -0.043421 9 H -0.053661 10 H -0.016328 11 H -0.003447 12 F -0.713617 13 C -0.273329 14 C 0.085189 15 H -0.014421 16 H -0.033136 17 H -0.014711 18 H -0.021410 19 H -0.022441 20 H -0.010374 21 H -0.008185 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309309 2 Si 1.590056 3 C -0.311157 4 C 0.018846 5 C 0.019439 12 F -0.713617 13 C -0.317180 14 C 0.022921 Electronic spatial extent (au): = 1261.1784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8906 Z= 0.2168 Tot= 1.9099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2483 YY= -63.3003 ZZ= -57.1692 XY= 0.8966 XZ= -0.2020 YZ= 0.5988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6577 YY= -4.3944 ZZ= 1.7367 XY= 0.8966 XZ= -0.2020 YZ= 0.5988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6292 YYY= 2.5924 ZZZ= -1.9983 XYY= 1.7680 XXY= 7.0978 XXZ= -1.6952 XZZ= -2.3439 YZZ= 6.5666 YYZ= 1.9286 XYZ= -0.9949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2450 YYYY= -477.0780 ZZZZ= -333.1769 XXXY= -3.1704 XXXZ= -3.1728 YYYX= -1.3840 YYYZ= 0.2516 ZZZX= 0.8400 ZZZY= -3.2753 XXYY= -232.4433 XXZZ= -211.0852 YYZZ= -123.7970 XXYZ= -2.3824 YYXZ= 1.2573 ZZXY= -1.3257 N-N= 4.865800696130D+02 E-N=-2.449463275808D+03 KE= 6.240375196807D+02 Exact polarizability: 102.737 -1.188 85.452 0.222 0.954 86.921 Approx polarizability: 131.137 -1.759 123.932 0.069 -0.101 124.105 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 -0.001198056 0.000120556 -0.000473705 2 14 -0.000022690 -0.000015287 0.000131133 3 6 0.000879253 -0.000923475 -0.000422269 4 6 -0.000676440 0.000529565 0.000176156 5 6 0.000858669 -0.000130278 0.000209846 6 1 0.000060435 0.000070852 0.000105175 7 1 0.000042907 -0.000017182 -0.000086705 8 1 -0.000023351 0.000007015 -0.000099610 9 1 0.000024955 0.000108037 0.000118768 10 1 -0.000139996 0.000150587 0.000107025 11 1 -0.000384056 0.000262734 0.000038628 12 9 -0.000000605 0.000013980 0.000014337 13 6 0.000014577 0.000000134 0.000053837 14 6 -0.000007755 0.000002449 -0.000042498 15 1 0.000002781 0.000010424 -0.000001540 16 1 0.000000059 -0.000001862 0.000002326 17 1 0.000000259 -0.000010470 0.000002770 18 1 -0.000000763 0.000009705 -0.000002461 19 1 -0.000000138 -0.000010112 0.000000751 20 1 0.000424279 -0.000166599 0.000046704 21 1 0.000145676 -0.000010775 0.000121331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198056 RMS 0.000299568 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 486.5780912948 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000020 0.000052 0.000046 Rot= 1.000000 -0.000019 -0.000020 -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) = -626.034453948 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 0.62916415D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17168 -10.17092 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15274 -10.15259 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57004 -0.51306 Alpha occ. eigenvalues -- -0.47204 -0.46871 -0.45085 -0.43867 -0.43134 Alpha occ. eigenvalues -- -0.42217 -0.41153 -0.37846 -0.37628 -0.36802 Alpha occ. eigenvalues -- -0.35921 -0.35479 -0.34034 -0.33047 -0.28898 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04262 0.04935 0.05361 0.05671 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07508 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10443 0.10903 0.12181 Alpha virt. eigenvalues -- 0.12248 0.12925 0.13106 0.13634 0.14213 Alpha virt. eigenvalues -- 0.14383 0.14944 0.15251 0.16145 0.17425 Alpha virt. eigenvalues -- 0.17595 0.18211 0.19569 0.20323 0.20773 Alpha virt. eigenvalues -- 0.21192 0.21919 0.22969 0.23763 0.24753 Alpha virt. eigenvalues -- 0.25457 0.26358 0.27787 0.28761 0.29157 Alpha virt. eigenvalues -- 0.29835 0.30373 0.31725 0.33212 0.34107 Alpha virt. eigenvalues -- 0.34242 0.34829 0.35666 0.36652 0.38204 Alpha virt. eigenvalues -- 0.38778 0.39365 0.41731 0.42025 0.43340 Alpha virt. eigenvalues -- 0.44567 0.46476 0.46959 0.47240 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53037 0.53803 0.54474 0.55799 Alpha virt. eigenvalues -- 0.56772 0.57609 0.59140 0.60144 0.61167 Alpha virt. eigenvalues -- 0.62012 0.62500 0.63774 0.64069 0.65542 Alpha virt. eigenvalues -- 0.66375 0.67406 0.67761 0.70178 0.71207 Alpha virt. eigenvalues -- 0.71514 0.72945 0.73685 0.74210 0.74975 Alpha virt. eigenvalues -- 0.75093 0.75301 0.77362 0.78794 0.81023 Alpha virt. eigenvalues -- 0.82262 0.84549 0.87335 0.89119 0.90707 Alpha virt. eigenvalues -- 0.91401 0.93587 0.95366 0.96934 1.01201 Alpha virt. eigenvalues -- 1.02354 1.04548 1.05728 1.07087 1.09971 Alpha virt. eigenvalues -- 1.12131 1.14525 1.17279 1.18954 1.20858 Alpha virt. eigenvalues -- 1.23242 1.23729 1.25500 1.27677 1.29214 Alpha virt. eigenvalues -- 1.30172 1.31207 1.31614 1.34062 1.38562 Alpha virt. eigenvalues -- 1.38870 1.39729 1.39987 1.41747 1.45647 Alpha virt. eigenvalues -- 1.47317 1.48562 1.49181 1.50220 1.52312 Alpha virt. eigenvalues -- 1.58036 1.66660 1.67329 1.69507 1.70887 Alpha virt. eigenvalues -- 1.72890 1.76218 1.79902 1.81839 1.83340 Alpha virt. eigenvalues -- 1.84389 1.85583 1.86225 1.88334 1.89838 Alpha virt. eigenvalues -- 1.92661 1.94763 1.96215 1.99016 2.01672 Alpha virt. eigenvalues -- 2.04199 2.07776 2.09432 2.13592 2.14747 Alpha virt. eigenvalues -- 2.16227 2.17673 2.21083 2.22230 2.23543 Alpha virt. eigenvalues -- 2.25257 2.26104 2.26553 2.28119 2.30197 Alpha virt. eigenvalues -- 2.32148 2.33025 2.35852 2.36198 2.37937 Alpha virt. eigenvalues -- 2.40327 2.41683 2.44579 2.44970 2.46980 Alpha virt. eigenvalues -- 2.52213 2.55871 2.56819 2.61321 2.64144 Alpha virt. eigenvalues -- 2.72548 2.74211 2.74765 2.77036 2.78322 Alpha virt. eigenvalues -- 2.80598 2.81602 2.82757 2.83673 2.85121 Alpha virt. eigenvalues -- 2.86549 2.89638 2.91931 2.99933 3.02767 Alpha virt. eigenvalues -- 3.11907 3.19954 3.22010 3.23088 3.25886 Alpha virt. eigenvalues -- 3.27556 3.28613 3.32028 3.34370 3.38606 Alpha virt. eigenvalues -- 3.38838 3.41045 3.44241 3.44993 3.45820 Alpha virt. eigenvalues -- 3.49154 3.51510 3.52993 3.55001 3.55932 Alpha virt. eigenvalues -- 3.56981 3.59733 3.61072 3.62671 3.63866 Alpha virt. eigenvalues -- 3.64870 3.66643 3.68752 3.74395 3.75854 Alpha virt. eigenvalues -- 3.79410 3.81475 3.86308 3.89812 3.92640 Alpha virt. eigenvalues -- 4.18869 4.19495 4.21262 4.22517 4.23413 Alpha virt. eigenvalues -- 4.27902 4.31290 4.39634 4.41786 4.42505 Alpha virt. eigenvalues -- 4.46276 5.98011 6.39848 6.43015 6.48875 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22899 9.28034 9.46738 Alpha virt. eigenvalues -- 11.54153 11.68308 11.73869 23.84945 23.89964 Alpha virt. eigenvalues -- 23.96667 23.99119 24.01632 24.05152 66.89882 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565557 0.297013 0.093173 -0.119517 0.139487 -0.027149 2 Si 0.297013 11.496707 0.258863 -0.066860 -0.130647 -0.003240 3 C 0.093173 0.258863 5.712238 0.044994 -0.023235 0.011715 4 C -0.119517 -0.066860 0.044994 5.392644 0.109975 -0.037101 5 C 0.139487 -0.130647 -0.023235 0.109975 5.465235 0.412154 6 H -0.027149 -0.003240 0.011715 -0.037101 0.412154 0.606001 7 H -0.058254 0.025339 -0.015675 -0.032721 0.417454 -0.039904 8 H -0.000699 0.023672 -0.076048 0.468576 -0.076229 -0.008157 9 H 0.013466 0.002281 -0.018096 0.386554 -0.027794 -0.000991 10 H -0.010131 -0.016420 0.392671 -0.040014 0.015408 -0.000184 11 H -0.005533 -0.024506 0.394588 -0.028798 0.016706 -0.000179 12 F 0.034468 0.308664 0.027408 -0.021015 -0.021066 -0.000084 13 C -0.042617 0.287687 -0.027678 0.029724 -0.033753 -0.001341 14 C -0.019868 -0.043599 -0.017512 0.021572 0.033527 0.000586 15 H -0.002712 0.006583 -0.002646 -0.001673 -0.000425 0.000026 16 H 0.001397 -0.002507 0.000430 0.001054 -0.000636 -0.000002 17 H -0.002163 0.006535 0.000488 -0.004274 0.000594 0.000003 18 H -0.008948 -0.022740 -0.000588 -0.000519 0.000954 -0.000000 19 H 0.001373 -0.008387 -0.013192 -0.000740 -0.000756 0.000010 20 H 0.391178 -0.045929 -0.003072 0.014598 0.005175 -0.001836 21 H 0.397601 0.019842 -0.016259 0.021270 -0.085898 -0.011209 7 8 9 10 11 12 1 C -0.058254 -0.000699 0.013466 -0.010131 -0.005533 0.034468 2 Si 0.025339 0.023672 0.002281 -0.016420 -0.024506 0.308664 3 C -0.015675 -0.076048 -0.018096 0.392671 0.394588 0.027408 4 C -0.032721 0.468576 0.386554 -0.040014 -0.028798 -0.021015 5 C 0.417454 -0.076229 -0.027794 0.015408 0.016706 -0.021066 6 H -0.039904 -0.008157 -0.000991 -0.000184 -0.000179 -0.000084 7 H 0.592657 0.007947 -0.008235 0.000930 -0.000212 -0.000989 8 H 0.007947 0.599973 -0.039759 0.007415 -0.010742 -0.000140 9 H -0.008235 -0.039759 0.605269 -0.011772 -0.000582 -0.000027 10 H 0.000930 0.007415 -0.011772 0.561038 -0.030065 -0.002393 11 H -0.000212 -0.010742 -0.000582 -0.030065 0.572114 0.000754 12 F -0.000989 -0.000140 -0.000027 -0.002393 0.000754 9.230713 13 C -0.000003 -0.000986 -0.000660 -0.003056 0.007423 -0.063467 14 C -0.000449 -0.000220 -0.000060 0.003416 -0.006299 0.014815 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000031 -0.000000 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000985 20 H -0.009059 -0.000132 -0.000197 -0.000029 0.000028 -0.001259 21 H 0.007818 0.000584 -0.000092 -0.000172 -0.000104 0.000802 13 14 15 16 17 18 1 C -0.042617 -0.019868 -0.002712 0.001397 -0.002163 -0.008948 2 Si 0.287687 -0.043599 0.006583 -0.002507 0.006535 -0.022740 3 C -0.027678 -0.017512 -0.002646 0.000430 0.000488 -0.000588 4 C 0.029724 0.021572 -0.001673 0.001054 -0.004274 -0.000519 5 C -0.033753 0.033527 -0.000425 -0.000636 0.000594 0.000954 6 H -0.001341 0.000586 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000986 -0.000220 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003056 0.003416 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007423 -0.006299 0.000117 -0.000100 0.000881 -0.000056 12 F -0.063467 0.014815 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.910150 -0.212745 -0.056930 -0.007604 -0.063247 0.408151 14 C -0.212745 5.461417 0.426754 0.384213 0.430427 -0.037717 15 H -0.056930 0.426754 0.575499 -0.031026 -0.034855 -0.005474 16 H -0.007604 0.384213 -0.031026 0.579860 -0.031275 -0.007508 17 H -0.063247 0.430427 -0.034855 -0.031275 0.573464 0.007669 18 H 0.408151 -0.037717 -0.005474 -0.007508 0.007669 0.572280 19 H 0.393547 -0.035579 0.007525 -0.008102 -0.004796 -0.031815 20 H -0.000903 0.004158 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006324 -0.009374 0.002327 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001373 0.391178 0.397601 2 Si -0.008387 -0.045929 0.019842 3 C -0.013192 -0.003072 -0.016259 4 C -0.000740 0.014598 0.021270 5 C -0.000756 0.005175 -0.085898 6 H 0.000010 -0.001836 -0.011209 7 H 0.000005 -0.009059 0.007818 8 H 0.000038 -0.000132 0.000584 9 H -0.000004 -0.000197 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000712 0.000028 -0.000104 12 F 0.000985 -0.001259 0.000802 13 C 0.393547 -0.000903 0.006324 14 C -0.035579 0.004158 -0.009374 15 H 0.007525 -0.000062 0.002327 16 H -0.008102 -0.000002 -0.000077 17 H -0.004796 -0.000017 0.000162 18 H -0.031815 0.000079 0.000773 19 H 0.571130 -0.000089 -0.000057 20 H -0.000089 0.560044 -0.031369 21 H -0.000057 -0.031369 0.581067 Mulliken charges: 1 1 C -0.637122 2 Si 1.631645 3 C -0.722568 4 C -0.137730 5 C -0.216232 6 H 0.100882 7 H 0.113330 8 H 0.104804 9 H 0.100664 10 H 0.133350 11 H 0.113855 12 F -0.507522 13 C -0.528014 14 C -0.397463 15 H 0.117090 16 H 0.122047 17 H 0.120267 18 H 0.125879 19 H 0.128102 20 H 0.118695 21 H 0.116042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402385 2 Si 1.631645 3 C -0.475363 4 C 0.067738 5 C -0.002020 12 F -0.507522 13 C -0.274034 14 C -0.038059 APT charges: 1 1 C -0.292125 2 Si 1.590031 3 C -0.290045 4 C 0.116079 5 C 0.116782 6 H -0.057361 7 H -0.039754 8 H -0.043112 9 H -0.054258 10 H -0.016316 11 H -0.003179 12 F -0.713622 13 C -0.273388 14 C 0.085216 15 H -0.014429 16 H -0.033135 17 H -0.014728 18 H -0.021439 19 H -0.022415 20 H -0.010708 21 H -0.008093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310926 2 Si 1.590031 3 C -0.309540 4 C 0.018708 5 C 0.019667 12 F -0.713622 13 C -0.317242 14 C 0.022924 Electronic spatial extent (au): = 1261.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8890 Z= 0.2225 Tot= 1.9089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2360 YY= -63.3145 ZZ= -57.1677 XY= 0.9105 XZ= -0.1441 YZ= 0.5677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6701 YY= -4.4084 ZZ= 1.7383 XY= 0.9105 XZ= -0.1441 YZ= 0.5677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5938 YYY= 2.5882 ZZZ= -1.9079 XYY= 1.7478 XXY= 7.1191 XXZ= -1.5825 XZZ= -2.3482 YZZ= 6.5680 YYZ= 1.9279 XYZ= -1.0370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2449 YYYY= -476.9755 ZZZZ= -333.1592 XXXY= -3.1766 XXXZ= -3.0059 YYYX= -1.4077 YYYZ= 0.2242 ZZZX= 1.1502 ZZZY= -3.4205 XXYY= -232.4841 XXZZ= -211.0669 YYZZ= -123.8447 XXYZ= -2.4369 YYXZ= 1.2749 ZZXY= -1.2839 N-N= 4.865780912948D+02 E-N=-2.449459272892D+03 KE= 6.240373450621D+02 Exact polarizability: 102.764 -1.171 85.428 0.201 0.957 86.922 Approx polarizability: 131.191 -1.726 123.879 0.021 -0.082 124.105 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 0.001196012 -0.000116646 0.000491275 2 14 0.000020776 0.000016521 -0.000129258 3 6 -0.000885008 0.000923516 0.000404368 4 6 0.000679160 -0.000531461 -0.000175242 5 6 -0.000854400 0.000128545 -0.000211808 6 1 -0.000060522 -0.000073198 -0.000106370 7 1 -0.000042784 0.000015744 0.000088517 8 1 0.000023731 -0.000005962 0.000096197 9 1 -0.000025650 -0.000105838 -0.000120450 10 1 0.000137608 -0.000149753 -0.000101866 11 1 0.000389820 -0.000251203 -0.000029716 12 9 0.000000809 -0.000013577 -0.000009431 13 6 -0.000014487 0.000000099 -0.000052582 14 6 0.000007620 -0.000002662 0.000040610 15 1 -0.000002744 -0.000012328 -0.000001066 16 1 -0.000000095 0.000001777 -0.000004520 17 1 -0.000000365 0.000011963 -0.000005683 18 1 0.000000899 -0.000011253 0.000004504 19 1 0.000000140 0.000011986 0.000001002 20 1 -0.000425995 0.000153940 -0.000053829 21 1 -0.000144527 0.000009789 -0.000124652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196012 RMS 0.000299540 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 486.5954137035 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000044 -0.000019 0.000003 Rot= 1.000000 0.000006 -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) = -626.034453210 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62932587D+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= 6.63D+01 1.74D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10970 -24.64782 -10.17169 -10.17081 -10.17074 Alpha occ. eigenvalues -- -10.16101 -10.15280 -10.15257 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16475 -0.80783 -0.76292 Alpha occ. eigenvalues -- -0.71204 -0.65129 -0.62394 -0.56994 -0.51313 Alpha occ. eigenvalues -- -0.47229 -0.46873 -0.45084 -0.43870 -0.43119 Alpha occ. eigenvalues -- -0.42216 -0.41143 -0.37853 -0.37621 -0.36796 Alpha occ. eigenvalues -- -0.35922 -0.35482 -0.34073 -0.32988 -0.28907 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04253 0.04938 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07507 0.08872 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10223 0.10445 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12253 0.12924 0.13108 0.13630 0.14210 Alpha virt. eigenvalues -- 0.14394 0.14956 0.15255 0.16148 0.17415 Alpha virt. eigenvalues -- 0.17595 0.18221 0.19556 0.20329 0.20783 Alpha virt. eigenvalues -- 0.21172 0.21914 0.22984 0.23764 0.24745 Alpha virt. eigenvalues -- 0.25464 0.26338 0.27777 0.28748 0.29157 Alpha virt. eigenvalues -- 0.29851 0.30374 0.31738 0.33188 0.34120 Alpha virt. eigenvalues -- 0.34237 0.34840 0.35674 0.36664 0.38181 Alpha virt. eigenvalues -- 0.38779 0.39374 0.41747 0.42028 0.43352 Alpha virt. eigenvalues -- 0.44583 0.46468 0.46938 0.47236 0.48659 Alpha virt. eigenvalues -- 0.52131 0.53036 0.53799 0.54484 0.55822 Alpha virt. eigenvalues -- 0.56761 0.57598 0.59140 0.60167 0.61178 Alpha virt. eigenvalues -- 0.62015 0.62504 0.63757 0.64065 0.65527 Alpha virt. eigenvalues -- 0.66375 0.67396 0.67786 0.70171 0.71160 Alpha virt. eigenvalues -- 0.71515 0.72949 0.73692 0.74218 0.74958 Alpha virt. eigenvalues -- 0.75086 0.75295 0.77348 0.78802 0.81028 Alpha virt. eigenvalues -- 0.82261 0.84519 0.87317 0.89160 0.90701 Alpha virt. eigenvalues -- 0.91374 0.93584 0.95333 0.96972 1.01185 Alpha virt. eigenvalues -- 1.02398 1.04593 1.05710 1.07081 1.09986 Alpha virt. eigenvalues -- 1.12121 1.14550 1.17286 1.18953 1.20869 Alpha virt. eigenvalues -- 1.23255 1.23727 1.25496 1.27655 1.29220 Alpha virt. eigenvalues -- 1.30125 1.31257 1.31604 1.34046 1.38590 Alpha virt. eigenvalues -- 1.38818 1.39753 1.39961 1.41716 1.45597 Alpha virt. eigenvalues -- 1.47294 1.48547 1.49174 1.50188 1.52270 Alpha virt. eigenvalues -- 1.58020 1.66665 1.67373 1.69510 1.70928 Alpha virt. eigenvalues -- 1.72898 1.76206 1.79982 1.81854 1.83373 Alpha virt. eigenvalues -- 1.84448 1.85666 1.86256 1.88278 1.89891 Alpha virt. eigenvalues -- 1.92605 1.94786 1.96223 1.99039 2.01839 Alpha virt. eigenvalues -- 2.04185 2.07600 2.09486 2.13557 2.14756 Alpha virt. eigenvalues -- 2.16232 2.17668 2.21106 2.22194 2.23598 Alpha virt. eigenvalues -- 2.25167 2.26055 2.26543 2.28134 2.30195 Alpha virt. eigenvalues -- 2.32133 2.33051 2.35876 2.36215 2.37931 Alpha virt. eigenvalues -- 2.40319 2.41716 2.44437 2.44965 2.46993 Alpha virt. eigenvalues -- 2.52236 2.55879 2.56953 2.61411 2.64131 Alpha virt. eigenvalues -- 2.72543 2.74235 2.74750 2.77039 2.78332 Alpha virt. eigenvalues -- 2.80574 2.81556 2.82776 2.83622 2.85125 Alpha virt. eigenvalues -- 2.86577 2.89573 2.91934 2.99964 3.02841 Alpha virt. eigenvalues -- 3.11967 3.20110 3.22100 3.23133 3.25866 Alpha virt. eigenvalues -- 3.27613 3.28743 3.32053 3.34303 3.38611 Alpha virt. eigenvalues -- 3.38828 3.41026 3.44218 3.45014 3.45790 Alpha virt. eigenvalues -- 3.49101 3.51544 3.53080 3.55007 3.55931 Alpha virt. eigenvalues -- 3.56987 3.59776 3.61084 3.62652 3.63877 Alpha virt. eigenvalues -- 3.64878 3.66609 3.68711 3.74380 3.75859 Alpha virt. eigenvalues -- 3.79460 3.81432 3.86291 3.89825 3.92601 Alpha virt. eigenvalues -- 4.18848 4.19512 4.21303 4.22519 4.23421 Alpha virt. eigenvalues -- 4.27928 4.31310 4.39683 4.41811 4.42419 Alpha virt. eigenvalues -- 4.46481 5.98015 6.39852 6.43017 6.48867 Alpha virt. eigenvalues -- 9.10149 9.10416 9.22901 9.28040 9.46726 Alpha virt. eigenvalues -- 11.54172 11.68297 11.73896 23.84982 23.89961 Alpha virt. eigenvalues -- 23.96655 23.99116 24.01634 24.05221 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.563813 0.298332 0.092722 -0.118269 0.139548 -0.027091 2 Si 0.298332 11.496062 0.258003 -0.066094 -0.131122 -0.003192 3 C 0.092722 0.258003 5.708153 0.046197 -0.020646 0.011700 4 C -0.118269 -0.066094 0.046197 5.394225 0.106487 -0.037299 5 C 0.139548 -0.131122 -0.020646 0.106487 5.466741 0.412313 6 H -0.027091 -0.003192 0.011700 -0.037299 0.412313 0.605966 7 H -0.058830 0.025483 -0.015837 -0.033028 0.417804 -0.039855 8 H -0.000794 0.023722 -0.076686 0.469134 -0.076652 -0.008195 9 H 0.013207 0.002146 -0.017922 0.386840 -0.027278 -0.000977 10 H -0.010257 -0.015765 0.392631 -0.040300 0.015197 -0.000186 11 H -0.005452 -0.024351 0.395179 -0.029377 0.016667 -0.000179 12 F 0.034288 0.308669 0.027818 -0.021158 -0.020917 -0.000084 13 C -0.043203 0.287836 -0.027861 0.030332 -0.034210 -0.001358 14 C -0.019867 -0.043592 -0.017151 0.021105 0.033726 0.000591 15 H -0.002616 0.006610 -0.002655 -0.001683 -0.000466 0.000026 16 H 0.001402 -0.002502 0.000409 0.001070 -0.000643 -0.000002 17 H -0.002218 0.006465 0.000538 -0.004287 0.000633 0.000003 18 H -0.008938 -0.022853 -0.000605 -0.000500 0.000971 -0.000000 19 H 0.001414 -0.008292 -0.013194 -0.000748 -0.000771 0.000010 20 H 0.391061 -0.046082 -0.003164 0.014565 0.005706 -0.001842 21 H 0.398054 0.019816 -0.016518 0.021521 -0.086466 -0.011254 7 8 9 10 11 12 1 C -0.058830 -0.000794 0.013207 -0.010257 -0.005452 0.034288 2 Si 0.025483 0.023722 0.002146 -0.015765 -0.024351 0.308669 3 C -0.015837 -0.076686 -0.017922 0.392631 0.395179 0.027818 4 C -0.033028 0.469134 0.386840 -0.040300 -0.029377 -0.021158 5 C 0.417804 -0.076652 -0.027278 0.015197 0.016667 -0.020917 6 H -0.039855 -0.008195 -0.000977 -0.000186 -0.000179 -0.000084 7 H 0.593065 0.008030 -0.008226 0.000951 -0.000212 -0.001003 8 H 0.008030 0.600548 -0.039819 0.007482 -0.010774 -0.000144 9 H -0.008226 -0.039819 0.604522 -0.011769 -0.000570 -0.000025 10 H 0.000951 0.007482 -0.011769 0.561766 -0.030208 -0.002507 11 H -0.000212 -0.010774 -0.000570 -0.030208 0.572318 0.000758 12 F -0.001003 -0.000144 -0.000025 -0.002507 0.000758 9.230677 13 C -0.000001 -0.001013 -0.000642 -0.002994 0.007353 -0.063672 14 C -0.000448 -0.000176 -0.000056 0.003369 -0.006289 0.014828 15 H 0.000005 -0.000043 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000150 0.000030 0.000001 0.000871 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000049 -0.000055 -0.000405 19 H 0.000005 0.000038 -0.000004 0.000084 0.000713 0.000997 20 H -0.009013 -0.000133 -0.000194 -0.000027 0.000028 -0.001218 21 H 0.007885 0.000611 -0.000097 -0.000169 -0.000104 0.000800 13 14 15 16 17 18 1 C -0.043203 -0.019867 -0.002616 0.001402 -0.002218 -0.008938 2 Si 0.287836 -0.043592 0.006610 -0.002502 0.006465 -0.022853 3 C -0.027861 -0.017151 -0.002655 0.000409 0.000538 -0.000605 4 C 0.030332 0.021105 -0.001683 0.001070 -0.004287 -0.000500 5 C -0.034210 0.033726 -0.000466 -0.000643 0.000633 0.000971 6 H -0.001358 0.000591 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001013 -0.000176 -0.000043 -0.000010 0.000150 0.000008 9 H -0.000642 -0.000056 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002994 0.003369 -0.000030 0.000002 0.000001 -0.000049 11 H 0.007353 -0.006289 0.000118 -0.000100 0.000871 -0.000055 12 F -0.063672 0.014828 -0.000052 -0.000153 -0.000047 -0.000405 13 C 5.910747 -0.213126 -0.057012 -0.007595 -0.063175 0.408306 14 C -0.213126 5.461793 0.426826 0.384170 0.430395 -0.037731 15 H -0.057012 0.426826 0.575417 -0.031032 -0.034839 -0.005470 16 H -0.007595 0.384170 -0.031032 0.579893 -0.031257 -0.007506 17 H -0.063175 0.430395 -0.034839 -0.031257 0.573388 0.007666 18 H 0.408306 -0.037731 -0.005470 -0.007506 0.007666 0.572265 19 H 0.393351 -0.035465 0.007521 -0.008106 -0.004793 -0.031809 20 H -0.000883 0.004181 -0.000065 -0.000002 -0.000017 0.000081 21 H 0.006336 -0.009360 0.002315 -0.000077 0.000165 0.000770 19 20 21 1 C 0.001414 0.391061 0.398054 2 Si -0.008292 -0.046082 0.019816 3 C -0.013194 -0.003164 -0.016518 4 C -0.000748 0.014565 0.021521 5 C -0.000771 0.005706 -0.086466 6 H 0.000010 -0.001842 -0.011254 7 H 0.000005 -0.009013 0.007885 8 H 0.000038 -0.000133 0.000611 9 H -0.000004 -0.000194 -0.000097 10 H 0.000084 -0.000027 -0.000169 11 H 0.000713 0.000028 -0.000104 12 F 0.000997 -0.001218 0.000800 13 C 0.393351 -0.000883 0.006336 14 C -0.035465 0.004181 -0.009360 15 H 0.007521 -0.000065 0.002315 16 H -0.008106 -0.000002 -0.000077 17 H -0.004793 -0.000017 0.000165 18 H -0.031809 0.000081 0.000770 19 H 0.571073 -0.000091 -0.000057 20 H -0.000091 0.559462 -0.031358 21 H -0.000057 -0.031358 0.580970 Mulliken charges: 1 1 C -0.636305 2 Si 1.630701 3 C -0.721112 4 C -0.138735 5 C -0.216620 6 H 0.100904 7 H 0.113209 8 H 0.104714 9 H 0.100829 10 H 0.132776 11 H 0.113667 12 F -0.507449 13 C -0.527517 14 C -0.397723 15 H 0.117125 16 H 0.122036 17 H 0.120322 18 H 0.125836 19 H 0.128123 20 H 0.119005 21 H 0.116216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401085 2 Si 1.630701 3 C -0.474669 4 C 0.066808 5 C -0.002507 12 F -0.507449 13 C -0.273558 14 C -0.038240 APT charges: 1 1 C -0.291574 2 Si 1.590502 3 C -0.290878 4 C 0.116058 5 C 0.116793 6 H -0.057368 7 H -0.040132 8 H -0.043752 9 H -0.053701 10 H -0.016414 11 H -0.003216 12 F -0.713586 13 C -0.273251 14 C 0.085187 15 H -0.014384 16 H -0.033138 17 H -0.014704 18 H -0.021354 19 H -0.022464 20 H -0.010437 21 H -0.008186 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310197 2 Si 1.590502 3 C -0.310509 4 C 0.018605 5 C 0.019293 12 F -0.713586 13 C -0.317068 14 C 0.022961 Electronic spatial extent (au): = 1261.1528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8905 Z= 0.2205 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2372 YY= -63.3222 ZZ= -57.1539 XY= 0.8925 XZ= -0.1717 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6672 YY= -4.4178 ZZ= 1.7506 XY= 0.8925 XZ= -0.1717 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6065 YYY= 2.6242 ZZZ= -1.9460 XYY= 1.7385 XXY= 7.0699 XXZ= -1.6559 XZZ= -2.3153 YZZ= 6.5508 YYZ= 1.9475 XYZ= -1.0302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2179 YYYY= -477.0645 ZZZZ= -333.0554 XXXY= -3.3023 XXXZ= -3.1385 YYYX= -1.3470 YYYZ= 0.2287 ZZZX= 1.0270 ZZZY= -3.3042 XXYY= -232.4692 XXZZ= -210.9924 YYZZ= -123.8158 XXYZ= -2.4267 YYXZ= 1.2709 ZZXY= -1.3435 N-N= 4.865954137035D+02 E-N=-2.449493807902D+03 KE= 6.240388466360D+02 Exact polarizability: 102.736 -1.176 85.432 0.211 0.952 86.912 Approx polarizability: 131.145 -1.735 123.890 0.043 -0.100 124.093 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 0.000135573 -0.000656217 0.000177235 2 14 -0.000062441 0.000067679 -0.000041041 3 6 0.000594609 0.000365973 -0.000150509 4 6 -0.000764929 -0.001165647 0.000335161 5 6 0.000433391 0.001254990 -0.000319935 6 1 -0.000132112 -0.000118662 -0.000074298 7 1 0.000179467 0.000062342 0.000182266 8 1 0.000096135 -0.000198211 -0.000135390 9 1 -0.000012363 0.000178619 0.000027664 10 1 -0.000393303 0.000266727 -0.000053724 11 1 0.000144013 -0.000176485 0.000097671 12 9 0.000001643 -0.000039973 0.000044959 13 6 0.000040936 -0.000000239 -0.000073284 14 6 -0.000014008 0.000016118 0.000049259 15 1 -0.000001244 -0.000016383 -0.000003881 16 1 0.000001266 -0.000012047 -0.000002443 17 1 0.000003228 0.000014199 -0.000003154 18 1 0.000000582 -0.000019355 0.000005410 19 1 -0.000000054 0.000016233 0.000003615 20 1 0.000183298 -0.000001760 -0.000076331 21 1 -0.000433688 0.000162097 0.000010751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254990 RMS 0.000300452 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 486.5626976003 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000044 0.000019 -0.000003 Rot= 1.000000 -0.000006 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) = -626.034453232 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62959893D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.06D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.47D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10958 -24.64782 -10.17178 -10.17090 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15276 -10.15254 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16477 -0.80757 -0.76291 Alpha occ. eigenvalues -- -0.71193 -0.65121 -0.62393 -0.57013 -0.51300 Alpha occ. eigenvalues -- -0.47202 -0.46847 -0.45085 -0.43868 -0.43145 Alpha occ. eigenvalues -- -0.42216 -0.41163 -0.37834 -0.37630 -0.36828 Alpha occ. eigenvalues -- -0.35921 -0.35460 -0.34003 -0.33100 -0.28884 Alpha occ. eigenvalues -- -0.28319 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04265 0.04940 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06875 0.07180 0.07510 0.08865 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10447 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12246 0.12927 0.13103 0.13628 0.14209 Alpha virt. eigenvalues -- 0.14388 0.14925 0.15255 0.16143 0.17432 Alpha virt. eigenvalues -- 0.17598 0.18210 0.19575 0.20340 0.20772 Alpha virt. eigenvalues -- 0.21192 0.21917 0.22975 0.23767 0.24731 Alpha virt. eigenvalues -- 0.25462 0.26371 0.27778 0.28783 0.29163 Alpha virt. eigenvalues -- 0.29794 0.30380 0.31745 0.33222 0.34107 Alpha virt. eigenvalues -- 0.34240 0.34798 0.35656 0.36655 0.38213 Alpha virt. eigenvalues -- 0.38773 0.39357 0.41717 0.42019 0.43322 Alpha virt. eigenvalues -- 0.44551 0.46503 0.46964 0.47248 0.48664 Alpha virt. eigenvalues -- 0.52106 0.53043 0.53804 0.54464 0.55783 Alpha virt. eigenvalues -- 0.56757 0.57608 0.59132 0.60154 0.61156 Alpha virt. eigenvalues -- 0.62016 0.62486 0.63773 0.64076 0.65558 Alpha virt. eigenvalues -- 0.66368 0.67396 0.67769 0.70203 0.71195 Alpha virt. eigenvalues -- 0.71532 0.72979 0.73698 0.74210 0.74973 Alpha virt. eigenvalues -- 0.75115 0.75311 0.77355 0.78783 0.81012 Alpha virt. eigenvalues -- 0.82272 0.84598 0.87372 0.89090 0.90709 Alpha virt. eigenvalues -- 0.91413 0.93600 0.95359 0.96940 1.01069 Alpha virt. eigenvalues -- 1.02393 1.04558 1.05728 1.07075 1.09979 Alpha virt. eigenvalues -- 1.12118 1.14524 1.17279 1.18965 1.20843 Alpha virt. eigenvalues -- 1.23255 1.23714 1.25521 1.27694 1.29234 Alpha virt. eigenvalues -- 1.30085 1.31258 1.31634 1.34060 1.38578 Alpha virt. eigenvalues -- 1.38847 1.39727 1.40011 1.41725 1.45681 Alpha virt. eigenvalues -- 1.47315 1.48608 1.49205 1.50209 1.52335 Alpha virt. eigenvalues -- 1.58040 1.66657 1.67260 1.69524 1.70785 Alpha virt. eigenvalues -- 1.72897 1.76215 1.79888 1.81828 1.83291 Alpha virt. eigenvalues -- 1.84358 1.85603 1.86232 1.88331 1.89834 Alpha virt. eigenvalues -- 1.92648 1.94713 1.96191 1.98981 2.01708 Alpha virt. eigenvalues -- 2.04244 2.07678 2.09431 2.13586 2.14768 Alpha virt. eigenvalues -- 2.16214 2.17685 2.21161 2.22221 2.23724 Alpha virt. eigenvalues -- 2.25254 2.26039 2.26554 2.28126 2.30202 Alpha virt. eigenvalues -- 2.32150 2.33016 2.35814 2.36208 2.37934 Alpha virt. eigenvalues -- 2.40391 2.41741 2.44599 2.44909 2.46932 Alpha virt. eigenvalues -- 2.52263 2.55761 2.56753 2.61303 2.64114 Alpha virt. eigenvalues -- 2.72548 2.74232 2.74775 2.77012 2.78299 Alpha virt. eigenvalues -- 2.80632 2.81617 2.82759 2.83716 2.85131 Alpha virt. eigenvalues -- 2.86575 2.89703 2.91879 2.99935 3.02651 Alpha virt. eigenvalues -- 3.11866 3.19885 3.21859 3.23032 3.25811 Alpha virt. eigenvalues -- 3.27530 3.28529 3.31979 3.34451 3.38609 Alpha virt. eigenvalues -- 3.38834 3.41060 3.44304 3.45032 3.45825 Alpha virt. eigenvalues -- 3.49150 3.51554 3.53045 3.55052 3.55835 Alpha virt. eigenvalues -- 3.56915 3.59694 3.61066 3.62684 3.63808 Alpha virt. eigenvalues -- 3.64839 3.66596 3.68800 3.74336 3.75832 Alpha virt. eigenvalues -- 3.79401 3.81542 3.86311 3.89830 3.92660 Alpha virt. eigenvalues -- 4.18879 4.19489 4.21223 4.22514 4.23406 Alpha virt. eigenvalues -- 4.27842 4.31309 4.39634 4.41820 4.42458 Alpha virt. eigenvalues -- 4.46112 5.98011 6.39840 6.43015 6.48873 Alpha virt. eigenvalues -- 9.10148 9.10412 9.22902 9.28023 9.46741 Alpha virt. eigenvalues -- 11.54121 11.68310 11.73843 23.84917 23.89967 Alpha virt. eigenvalues -- 23.96687 23.99096 24.01638 24.05087 66.89882 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567722 0.297734 0.093439 -0.120991 0.138863 -0.027341 2 Si 0.297734 11.496591 0.259296 -0.068370 -0.129616 -0.003108 3 C 0.093439 0.259296 5.712322 0.046414 -0.026163 0.011772 4 C -0.120991 -0.068370 0.046414 5.391851 0.113558 -0.037484 5 C 0.138863 -0.129616 -0.026163 0.113558 5.462231 0.411966 6 H -0.027341 -0.003108 0.011772 -0.037484 0.411966 0.606749 7 H -0.058062 0.025138 -0.015273 -0.032835 0.417630 -0.039857 8 H -0.000764 0.023509 -0.074986 0.467694 -0.075644 -0.008173 9 H 0.013542 0.002252 -0.018075 0.386373 -0.027648 -0.001003 10 H -0.009994 -0.016622 0.392674 -0.039788 0.015445 -0.000180 11 H -0.005371 -0.024195 0.394573 -0.029362 0.016722 -0.000182 12 F 0.034607 0.308762 0.027120 -0.020838 -0.021266 -0.000086 13 C -0.042356 0.286968 -0.027557 0.029613 -0.033995 -0.001329 14 C -0.020223 -0.043275 -0.017848 0.021959 0.033701 0.000575 15 H -0.002849 0.006792 -0.002747 -0.001668 -0.000394 0.000027 16 H 0.001411 -0.002562 0.000456 0.001045 -0.000642 -0.000002 17 H -0.002087 0.006459 0.000558 -0.004279 0.000566 0.000003 18 H -0.008911 -0.022772 -0.000519 -0.000547 0.000969 -0.000001 19 H 0.001354 -0.008240 -0.013345 -0.000721 -0.000777 0.000011 20 H 0.390879 -0.045987 -0.003196 0.014734 0.005445 -0.001848 21 H 0.397114 0.019278 -0.016003 0.021154 -0.085182 -0.011220 7 8 9 10 11 12 1 C -0.058062 -0.000764 0.013542 -0.009994 -0.005371 0.034607 2 Si 0.025138 0.023509 0.002252 -0.016622 -0.024195 0.308762 3 C -0.015273 -0.074986 -0.018075 0.392674 0.394573 0.027120 4 C -0.032835 0.467694 0.386373 -0.039788 -0.029362 -0.020838 5 C 0.417630 -0.075644 -0.027648 0.015445 0.016722 -0.021266 6 H -0.039857 -0.008173 -0.001003 -0.000180 -0.000182 -0.000086 7 H 0.592163 0.007872 -0.008193 0.000895 -0.000211 -0.000985 8 H 0.007872 0.599584 -0.039815 0.007345 -0.010811 -0.000137 9 H -0.008193 -0.039815 0.605244 -0.011735 -0.000574 -0.000025 10 H 0.000895 0.007345 -0.011735 0.561042 -0.030097 -0.002363 11 H -0.000211 -0.010811 -0.000574 -0.030097 0.572647 0.000767 12 F -0.000985 -0.000137 -0.000025 -0.002363 0.000767 9.230778 13 C 0.000005 -0.000955 -0.000678 -0.003047 0.007319 -0.063452 14 C -0.000451 -0.000245 -0.000059 0.003421 -0.006300 0.014835 15 H 0.000005 -0.000038 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000140 0.000031 -0.000001 0.000882 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000052 -0.000055 -0.000389 19 H 0.000005 0.000039 -0.000004 0.000091 0.000715 0.000977 20 H -0.009021 -0.000133 -0.000197 -0.000029 0.000028 -0.001225 21 H 0.007775 0.000583 -0.000092 -0.000174 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.042356 -0.020223 -0.002849 0.001411 -0.002087 -0.008911 2 Si 0.286968 -0.043275 0.006792 -0.002562 0.006459 -0.022772 3 C -0.027557 -0.017848 -0.002747 0.000456 0.000558 -0.000519 4 C 0.029613 0.021959 -0.001668 0.001045 -0.004279 -0.000547 5 C -0.033995 0.033701 -0.000394 -0.000642 0.000566 0.000969 6 H -0.001329 0.000575 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000005 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000955 -0.000245 -0.000038 -0.000009 0.000140 0.000008 9 H -0.000678 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003047 0.003421 -0.000029 0.000002 -0.000001 -0.000052 11 H 0.007319 -0.006300 0.000119 -0.000101 0.000882 -0.000055 12 F -0.063452 0.014835 -0.000052 -0.000153 -0.000047 -0.000389 13 C 5.910789 -0.212879 -0.056875 -0.007554 -0.063355 0.408064 14 C -0.212879 5.461453 0.426657 0.384206 0.430499 -0.037789 15 H -0.056875 0.426657 0.575610 -0.031023 -0.034857 -0.005485 16 H -0.007554 0.384206 -0.031023 0.579833 -0.031281 -0.007513 17 H -0.063355 0.430499 -0.034857 -0.031281 0.573443 0.007679 18 H 0.408064 -0.037789 -0.005485 -0.007513 0.007679 0.572407 19 H 0.393667 -0.035576 0.007517 -0.008092 -0.004786 -0.031829 20 H -0.000908 0.004169 -0.000063 -0.000002 -0.000018 0.000078 21 H 0.006372 -0.009320 0.002360 -0.000078 0.000157 0.000775 19 20 21 1 C 0.001354 0.390879 0.397114 2 Si -0.008240 -0.045987 0.019278 3 C -0.013345 -0.003196 -0.016003 4 C -0.000721 0.014734 0.021154 5 C -0.000777 0.005445 -0.085182 6 H 0.000011 -0.001848 -0.011220 7 H 0.000005 -0.009021 0.007775 8 H 0.000039 -0.000133 0.000583 9 H -0.000004 -0.000197 -0.000092 10 H 0.000091 -0.000029 -0.000174 11 H 0.000715 0.000028 -0.000108 12 F 0.000977 -0.001225 0.000804 13 C 0.393667 -0.000908 0.006372 14 C -0.035576 0.004169 -0.009320 15 H 0.007517 -0.000063 0.002360 16 H -0.008092 -0.000002 -0.000078 17 H -0.004786 -0.000018 0.000157 18 H -0.031829 0.000078 0.000775 19 H 0.571027 -0.000090 -0.000058 20 H -0.000090 0.559694 -0.031244 21 H -0.000058 -0.031244 0.580884 Mulliken charges: 1 1 C -0.637715 2 Si 1.631967 3 C -0.722912 4 C -0.137513 5 C -0.215768 6 H 0.100710 7 H 0.113382 8 H 0.104937 9 H 0.100651 10 H 0.133197 11 H 0.113593 12 F -0.507634 13 C -0.527856 14 C -0.397513 15 H 0.116996 16 H 0.122059 17 H 0.120288 18 H 0.125862 19 H 0.128114 20 H 0.118932 21 H 0.116224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402560 2 Si 1.631967 3 C -0.476121 4 C 0.068075 5 C -0.001676 12 F -0.507634 13 C -0.273880 14 C -0.038170 APT charges: 1 1 C -0.291297 2 Si 1.589583 3 C -0.290546 4 C 0.115948 5 C 0.116901 6 H -0.057925 7 H -0.039164 8 H -0.042782 9 H -0.054216 10 H -0.016227 11 H -0.003413 12 F -0.713653 13 C -0.273466 14 C 0.085218 15 H -0.014466 16 H -0.033133 17 H -0.014736 18 H -0.021496 19 H -0.022392 20 H -0.010651 21 H -0.008089 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310037 2 Si 1.589583 3 C -0.310186 4 C 0.018950 5 C 0.019813 12 F -0.713653 13 C -0.317354 14 C 0.022884 Electronic spatial extent (au): = 1261.2139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8892 Z= 0.2189 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2471 YY= -63.2926 ZZ= -57.1829 XY= 0.9146 XZ= -0.1743 YZ= 0.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6604 YY= -4.3850 ZZ= 1.7247 XY= 0.9146 XZ= -0.1743 YZ= 0.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6166 YYY= 2.5564 ZZZ= -1.9603 XYY= 1.7773 XXY= 7.1470 XXZ= -1.6217 XZZ= -2.3770 YZZ= 6.5839 YYZ= 1.9090 XYZ= -1.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2730 YYYY= -476.9893 ZZZZ= -333.2779 XXXY= -3.0448 XXXZ= -3.0402 YYYX= -1.4448 YYYZ= 0.2476 ZZZX= 0.9640 ZZZY= -3.3901 XXYY= -232.4584 XXZZ= -211.1599 YYZZ= -123.8257 XXYZ= -2.3924 YYXZ= 1.2616 ZZXY= -1.2659 N-N= 4.865626976003D+02 E-N=-2.449428666794D+03 KE= 6.240360163331D+02 Exact polarizability: 102.765 -1.183 85.448 0.212 0.958 86.930 Approx polarizability: 131.181 -1.749 123.920 0.046 -0.084 124.116 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 -0.000138803 0.000648614 -0.000170281 2 14 0.000062409 -0.000067803 0.000042624 3 6 -0.000593054 -0.000357723 0.000144001 4 6 0.000767137 0.001162880 -0.000337252 5 6 -0.000429069 -0.001255719 0.000321118 6 1 0.000131089 0.000118120 0.000071150 7 1 -0.000179478 -0.000064328 -0.000179311 8 1 -0.000095414 0.000199391 0.000131118 9 1 0.000009812 -0.000176627 -0.000027588 10 1 0.000388658 -0.000268257 0.000058813 11 1 -0.000143095 0.000182241 -0.000097415 12 9 -0.000001535 0.000040603 -0.000039987 13 6 -0.000040884 0.000000529 0.000074392 14 6 0.000013835 -0.000016297 -0.000051119 15 1 0.000001290 0.000014457 0.000001265 16 1 -0.000001310 0.000011943 0.000000244 17 1 -0.000003336 -0.000012726 0.000000237 18 1 -0.000000467 0.000017813 -0.000003358 19 1 -0.000000001 -0.000014372 -0.000001836 20 1 -0.000183690 -0.000003497 0.000077955 21 1 0.000435906 -0.000159242 -0.000014767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255719 RMS 0.000299755 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 486.5784473692 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000001 0.000004 0.000035 Rot= 1.000000 0.000038 -0.000008 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) = -626.034452556 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62931173D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.38D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64781 -10.17173 -10.17087 -10.17076 Alpha occ. eigenvalues -- -10.16100 -10.15281 -10.15252 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57004 -0.51306 Alpha occ. eigenvalues -- -0.47215 -0.46857 -0.45089 -0.43868 -0.43132 Alpha occ. eigenvalues -- -0.42214 -0.41153 -0.37846 -0.37629 -0.36811 Alpha occ. eigenvalues -- -0.35915 -0.35472 -0.34037 -0.33046 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04939 0.05361 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07508 0.08870 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10223 0.10442 0.10903 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13103 0.13629 0.14211 Alpha virt. eigenvalues -- 0.14388 0.14942 0.15258 0.16147 0.17420 Alpha virt. eigenvalues -- 0.17591 0.18213 0.19567 0.20328 0.20788 Alpha virt. eigenvalues -- 0.21182 0.21919 0.22972 0.23765 0.24741 Alpha virt. eigenvalues -- 0.25466 0.26352 0.27779 0.28768 0.29152 Alpha virt. eigenvalues -- 0.29831 0.30371 0.31738 0.33209 0.34114 Alpha virt. eigenvalues -- 0.34242 0.34812 0.35661 0.36655 0.38192 Alpha virt. eigenvalues -- 0.38791 0.39367 0.41729 0.42030 0.43331 Alpha virt. eigenvalues -- 0.44570 0.46489 0.46945 0.47248 0.48658 Alpha virt. eigenvalues -- 0.52124 0.53017 0.53819 0.54506 0.55794 Alpha virt. eigenvalues -- 0.56767 0.57592 0.59108 0.60163 0.61196 Alpha virt. eigenvalues -- 0.61996 0.62497 0.63761 0.64071 0.65530 Alpha virt. eigenvalues -- 0.66369 0.67390 0.67789 0.70191 0.71172 Alpha virt. eigenvalues -- 0.71513 0.73003 0.73685 0.74208 0.74971 Alpha virt. eigenvalues -- 0.75101 0.75290 0.77336 0.78817 0.80994 Alpha virt. eigenvalues -- 0.82267 0.84567 0.87357 0.89134 0.90686 Alpha virt. eigenvalues -- 0.91368 0.93620 0.95373 0.96964 1.01110 Alpha virt. eigenvalues -- 1.02394 1.04567 1.05733 1.07064 1.09991 Alpha virt. eigenvalues -- 1.12123 1.14528 1.17275 1.18948 1.20862 Alpha virt. eigenvalues -- 1.23261 1.23714 1.25496 1.27678 1.29255 Alpha virt. eigenvalues -- 1.30106 1.31251 1.31622 1.34052 1.38582 Alpha virt. eigenvalues -- 1.38824 1.39748 1.39975 1.41729 1.45641 Alpha virt. eigenvalues -- 1.47292 1.48605 1.49188 1.50198 1.52307 Alpha virt. eigenvalues -- 1.58028 1.66625 1.67337 1.69499 1.70884 Alpha virt. eigenvalues -- 1.72883 1.76233 1.79958 1.81834 1.83314 Alpha virt. eigenvalues -- 1.84403 1.85640 1.86235 1.88306 1.89865 Alpha virt. eigenvalues -- 1.92649 1.94749 1.96235 1.98940 2.01771 Alpha virt. eigenvalues -- 2.04218 2.07654 2.09459 2.13536 2.14801 Alpha virt. eigenvalues -- 2.16227 2.17694 2.21126 2.22212 2.23649 Alpha virt. eigenvalues -- 2.25199 2.26061 2.26552 2.28160 2.30192 Alpha virt. eigenvalues -- 2.32143 2.33009 2.35871 2.36177 2.37933 Alpha virt. eigenvalues -- 2.40361 2.41766 2.44543 2.44955 2.46828 Alpha virt. eigenvalues -- 2.52261 2.55819 2.56881 2.61388 2.64098 Alpha virt. eigenvalues -- 2.72548 2.74242 2.74760 2.77038 2.78316 Alpha virt. eigenvalues -- 2.80594 2.81583 2.82768 2.83633 2.85113 Alpha virt. eigenvalues -- 2.86589 2.89645 2.91931 2.99948 3.02725 Alpha virt. eigenvalues -- 3.11899 3.19941 3.22050 3.23079 3.25884 Alpha virt. eigenvalues -- 3.27505 3.28613 3.32034 3.34373 3.38732 Alpha virt. eigenvalues -- 3.38840 3.40965 3.44265 3.45022 3.45797 Alpha virt. eigenvalues -- 3.49121 3.51587 3.53054 3.54970 3.55886 Alpha virt. eigenvalues -- 3.56939 3.59717 3.61072 3.62669 3.63882 Alpha virt. eigenvalues -- 3.64883 3.66614 3.68712 3.74380 3.75849 Alpha virt. eigenvalues -- 3.79413 3.81481 3.86289 3.89831 3.92645 Alpha virt. eigenvalues -- 4.18871 4.19491 4.21257 4.22520 4.23414 Alpha virt. eigenvalues -- 4.27885 4.31312 4.39656 4.41825 4.42436 Alpha virt. eigenvalues -- 4.46290 5.98016 6.39847 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22903 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54147 11.68304 11.73866 23.84948 23.89960 Alpha virt. eigenvalues -- 23.96673 23.99109 24.01631 24.05154 66.89883 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566090 0.298084 0.093685 -0.120107 0.139584 -0.027263 2 Si 0.298084 11.496626 0.258330 -0.067230 -0.130501 -0.003130 3 C 0.093685 0.258330 5.708668 0.047081 -0.024149 0.011731 4 C -0.120107 -0.067230 0.047081 5.392965 0.110144 -0.037350 5 C 0.139584 -0.130501 -0.024149 0.110144 5.464883 0.412135 6 H -0.027263 -0.003130 0.011731 -0.037350 0.412135 0.606352 7 H -0.058396 0.025329 -0.015534 -0.032908 0.417609 -0.039857 8 H -0.000746 0.023650 -0.075827 0.468407 -0.076214 -0.008178 9 H 0.013396 0.002148 -0.018007 0.386621 -0.027465 -0.000992 10 H -0.010078 -0.016059 0.392561 -0.040031 0.015251 -0.000183 11 H -0.005466 -0.024357 0.395207 -0.029586 0.016806 -0.000180 12 F 0.034334 0.308663 0.027610 -0.021018 -0.021085 -0.000086 13 C -0.043883 0.288066 -0.026583 0.029805 -0.034219 -0.001359 14 C -0.019545 -0.044031 -0.017948 0.021631 0.033887 0.000586 15 H -0.002825 0.006798 -0.002770 -0.001677 -0.000377 0.000027 16 H 0.001396 -0.002520 0.000448 0.001053 -0.000641 -0.000002 17 H -0.002079 0.006391 0.000601 -0.004287 0.000556 0.000003 18 H -0.008892 -0.023048 -0.000526 -0.000538 0.000983 -0.000000 19 H 0.001364 -0.008061 -0.013314 -0.000717 -0.000781 0.000010 20 H 0.390898 -0.046094 -0.003221 0.014695 0.005630 -0.001850 21 H 0.397543 0.019556 -0.016253 0.021356 -0.085897 -0.011236 7 8 9 10 11 12 1 C -0.058396 -0.000746 0.013396 -0.010078 -0.005466 0.034334 2 Si 0.025329 0.023650 0.002148 -0.016059 -0.024357 0.308663 3 C -0.015534 -0.075827 -0.018007 0.392561 0.395207 0.027610 4 C -0.032908 0.468407 0.386621 -0.040031 -0.029586 -0.021018 5 C 0.417609 -0.076214 -0.027465 0.015251 0.016806 -0.021085 6 H -0.039857 -0.008178 -0.000992 -0.000183 -0.000180 -0.000086 7 H 0.592592 0.007948 -0.008212 0.000924 -0.000213 -0.000993 8 H 0.007948 0.600089 -0.039819 0.007416 -0.010794 -0.000141 9 H -0.008212 -0.039819 0.604912 -0.011749 -0.000570 -0.000025 10 H 0.000924 0.007416 -0.011749 0.561485 -0.030163 -0.002448 11 H -0.000213 -0.010794 -0.000570 -0.030163 0.572483 0.000763 12 F -0.000993 -0.000141 -0.000025 -0.002448 0.000763 9.230727 13 C 0.000018 -0.000959 -0.000645 -0.002998 0.007137 -0.063508 14 C -0.000460 -0.000244 -0.000054 0.003368 -0.006136 0.014825 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000146 0.000030 -0.000000 0.000859 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000398 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000968 20 H -0.009012 -0.000133 -0.000196 -0.000028 0.000028 -0.001214 21 H 0.007826 0.000595 -0.000094 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.043883 -0.019545 -0.002825 0.001396 -0.002079 -0.008892 2 Si 0.288066 -0.044031 0.006798 -0.002520 0.006391 -0.023048 3 C -0.026583 -0.017948 -0.002770 0.000448 0.000601 -0.000526 4 C 0.029805 0.021631 -0.001677 0.001053 -0.004287 -0.000538 5 C -0.034219 0.033887 -0.000377 -0.000641 0.000556 0.000983 6 H -0.001359 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000018 -0.000460 0.000005 0.000000 0.000007 0.000010 8 H -0.000959 -0.000244 -0.000039 -0.000009 0.000146 0.000008 9 H -0.000645 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002998 0.003368 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007137 -0.006136 0.000118 -0.000100 0.000859 -0.000054 12 F -0.063508 0.014825 -0.000053 -0.000153 -0.000046 -0.000398 13 C 5.909865 -0.212727 -0.057979 -0.007565 -0.062241 0.407891 14 C -0.212727 5.461828 0.427261 0.384170 0.429920 -0.036988 15 H -0.057979 0.427261 0.576044 -0.031097 -0.034850 -0.005469 16 H -0.007565 0.384170 -0.031097 0.579850 -0.031196 -0.007465 17 H -0.062241 0.429920 -0.034850 -0.031196 0.572906 0.007570 18 H 0.407891 -0.036988 -0.005469 -0.007465 0.007570 0.572038 19 H 0.393871 -0.036328 0.007623 -0.008146 -0.004799 -0.031818 20 H -0.000877 0.004186 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006559 -0.009486 0.002362 -0.000078 0.000162 0.000772 19 20 21 1 C 0.001364 0.390898 0.397543 2 Si -0.008061 -0.046094 0.019556 3 C -0.013314 -0.003221 -0.016253 4 C -0.000717 0.014695 0.021356 5 C -0.000781 0.005630 -0.085897 6 H 0.000010 -0.001850 -0.011236 7 H 0.000005 -0.009012 0.007826 8 H 0.000038 -0.000133 0.000595 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000968 -0.001214 0.000803 13 C 0.393871 -0.000877 0.006559 14 C -0.036328 0.004186 -0.009486 15 H 0.007623 -0.000064 0.002362 16 H -0.008146 -0.000002 -0.000078 17 H -0.004799 -0.000017 0.000162 18 H -0.031818 0.000079 0.000772 19 H 0.571357 -0.000090 -0.000059 20 H -0.000090 0.559551 -0.031284 21 H -0.000059 -0.031284 0.580848 Mulliken charges: 1 1 C -0.637093 2 Si 1.631391 3 C -0.721789 4 C -0.138307 5 C -0.216137 6 H 0.100820 7 H 0.113312 8 H 0.104806 9 H 0.100718 10 H 0.132895 11 H 0.113610 12 F -0.507528 13 C -0.527668 14 C -0.397713 15 H 0.116994 16 H 0.122057 17 H 0.120367 18 H 0.125887 19 H 0.128078 20 H 0.119018 21 H 0.116282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401793 2 Si 1.631391 3 C -0.475283 4 C 0.067217 5 C -0.002005 12 F -0.507528 13 C -0.273703 14 C -0.038295 APT charges: 1 1 C -0.291399 2 Si 1.590050 3 C -0.290744 4 C 0.116012 5 C 0.116854 6 H -0.057635 7 H -0.039616 8 H -0.043275 9 H -0.053985 10 H -0.016333 11 H -0.003339 12 F -0.713636 13 C -0.273396 14 C 0.085212 15 H -0.014890 16 H -0.033128 17 H -0.014262 18 H -0.021285 19 H -0.022559 20 H -0.010551 21 H -0.008095 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310044 2 Si 1.590050 3 C -0.310415 4 C 0.018752 5 C 0.019602 12 F -0.713636 13 C -0.317240 14 C 0.022931 Electronic spatial extent (au): = 1261.1842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8897 Z= 0.2215 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2408 YY= -63.3053 ZZ= -57.1720 XY= 0.9053 XZ= -0.1730 YZ= 0.6012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6653 YY= -4.3993 ZZ= 1.7341 XY= 0.9053 XZ= -0.1730 YZ= 0.6012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6086 YYY= 2.5857 ZZZ= -1.9562 XYY= 1.7512 XXY= 7.1088 XXZ= -1.6403 XZZ= -2.3417 YZZ= 6.5718 YYZ= 1.9090 XYZ= -1.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2224 YYYY= -477.0098 ZZZZ= -333.1638 XXXY= -3.1610 XXXZ= -3.0722 YYYX= -1.3906 YYYZ= 0.2965 ZZZX= 0.9998 ZZZY= -3.3670 XXYY= -232.4607 XXZZ= -211.0867 YYZZ= -123.8352 XXYZ= -2.3722 YYXZ= 1.2817 ZZXY= -1.3090 N-N= 4.865784473692D+02 E-N=-2.449460032322D+03 KE= 6.240373738619D+02 Exact polarizability: 102.751 -1.177 85.441 0.221 0.970 86.918 Approx polarizability: 131.166 -1.737 123.908 0.071 -0.055 124.097 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 -0.000082865 0.000070417 -0.000017609 2 14 -0.000002130 -0.000007806 -0.000267791 3 6 0.000071360 -0.000019462 -0.000007499 4 6 0.000059253 0.000001832 0.000046915 5 6 -0.000066463 -0.000040517 0.000054087 6 1 0.000022483 -0.000016516 -0.000034349 7 1 -0.000012309 -0.000000883 -0.000000253 8 1 0.000003924 0.000002514 0.000009618 9 1 -0.000025296 -0.000001075 -0.000041669 10 1 -0.000011364 0.000013318 0.000004226 11 1 -0.000024924 0.000016122 0.000008970 12 9 0.000001832 0.000000404 0.000029196 13 6 -0.000041333 -0.000081049 -0.000994883 14 6 0.000044121 0.000111954 0.001468061 15 1 0.000016325 -0.000353148 -0.000055484 16 1 -0.000001329 -0.000014812 -0.000220539 17 1 -0.000025290 0.000337323 -0.000108117 18 1 -0.000258133 -0.000533385 0.000096574 19 1 0.000270967 0.000546009 0.000004842 20 1 0.000004790 -0.000012445 0.000015469 21 1 0.000056380 -0.000018795 0.000010236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468061 RMS 0.000261793 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 486.5796510946 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000001 -0.000004 -0.000035 Rot= 1.000000 -0.000038 0.000008 -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) = -626.034452624 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 0.63022441D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17174 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15258 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16477 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62393 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47216 -0.46863 -0.45081 -0.43870 -0.43132 Alpha occ. eigenvalues -- -0.42218 -0.41153 -0.37843 -0.37626 -0.36813 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34039 -0.33042 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04259 0.04939 0.05361 0.05666 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08867 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10451 0.10892 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12925 0.13108 0.13629 0.14208 Alpha virt. eigenvalues -- 0.14394 0.14940 0.15252 0.16143 0.17427 Alpha virt. eigenvalues -- 0.17601 0.18217 0.19564 0.20342 0.20767 Alpha virt. eigenvalues -- 0.21182 0.21913 0.22986 0.23766 0.24736 Alpha virt. eigenvalues -- 0.25460 0.26357 0.27776 0.28763 0.29168 Alpha virt. eigenvalues -- 0.29815 0.30383 0.31744 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34236 0.34827 0.35669 0.36665 0.38202 Alpha virt. eigenvalues -- 0.38760 0.39363 0.41735 0.42016 0.43342 Alpha virt. eigenvalues -- 0.44563 0.46481 0.46957 0.47236 0.48664 Alpha virt. eigenvalues -- 0.52114 0.53062 0.53783 0.54441 0.55811 Alpha virt. eigenvalues -- 0.56752 0.57614 0.59164 0.60159 0.61138 Alpha virt. eigenvalues -- 0.62035 0.62493 0.63769 0.64069 0.65555 Alpha virt. eigenvalues -- 0.66374 0.67402 0.67767 0.70183 0.71184 Alpha virt. eigenvalues -- 0.71535 0.72925 0.73705 0.74221 0.74958 Alpha virt. eigenvalues -- 0.75101 0.75315 0.77366 0.78766 0.81047 Alpha virt. eigenvalues -- 0.82266 0.84551 0.87331 0.89113 0.90717 Alpha virt. eigenvalues -- 0.91430 0.93564 0.95320 0.96949 1.01144 Alpha virt. eigenvalues -- 1.02396 1.04583 1.05706 1.07090 1.09974 Alpha virt. eigenvalues -- 1.12116 1.14544 1.17292 1.18968 1.20851 Alpha virt. eigenvalues -- 1.23250 1.23727 1.25520 1.27670 1.29199 Alpha virt. eigenvalues -- 1.30106 1.31264 1.31615 1.34054 1.38586 Alpha virt. eigenvalues -- 1.38844 1.39733 1.39996 1.41711 1.45638 Alpha virt. eigenvalues -- 1.47316 1.48552 1.49192 1.50199 1.52298 Alpha virt. eigenvalues -- 1.58032 1.66692 1.67295 1.69534 1.70831 Alpha virt. eigenvalues -- 1.72907 1.76191 1.79916 1.81851 1.83355 Alpha virt. eigenvalues -- 1.84402 1.85636 1.86242 1.88306 1.89858 Alpha virt. eigenvalues -- 1.92601 1.94752 1.96177 1.99084 2.01778 Alpha virt. eigenvalues -- 2.04214 2.07622 2.09457 2.13604 2.14721 Alpha virt. eigenvalues -- 2.16218 2.17661 2.21144 2.22206 2.23674 Alpha virt. eigenvalues -- 2.25219 2.26036 2.26538 2.28099 2.30207 Alpha virt. eigenvalues -- 2.32135 2.33057 2.35819 2.36247 2.37929 Alpha virt. eigenvalues -- 2.40350 2.41690 2.44491 2.44923 2.47094 Alpha virt. eigenvalues -- 2.52240 2.55825 2.56826 2.61325 2.64149 Alpha virt. eigenvalues -- 2.72545 2.74230 2.74764 2.77016 2.78311 Alpha virt. eigenvalues -- 2.80614 2.81591 2.82772 2.83701 2.85145 Alpha virt. eigenvalues -- 2.86564 2.89631 2.91882 2.99950 3.02768 Alpha virt. eigenvalues -- 3.11927 3.20047 3.21913 3.23084 3.25797 Alpha virt. eigenvalues -- 3.27638 3.28651 3.32002 3.34381 3.38494 Alpha virt. eigenvalues -- 3.38826 3.41121 3.44261 3.45021 3.45821 Alpha virt. eigenvalues -- 3.49130 3.51510 3.53071 3.55090 3.55880 Alpha virt. eigenvalues -- 3.56962 3.59753 3.61077 3.62667 3.63806 Alpha virt. eigenvalues -- 3.64835 3.66590 3.68795 3.74336 3.75850 Alpha virt. eigenvalues -- 3.79443 3.81492 3.86312 3.89823 3.92617 Alpha virt. eigenvalues -- 4.18856 4.19506 4.21266 4.22512 4.23413 Alpha virt. eigenvalues -- 4.27891 4.31310 4.39665 4.41811 4.42443 Alpha virt. eigenvalues -- 4.46298 5.98011 6.39845 6.43016 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22900 9.28033 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68305 11.73873 23.84951 23.89965 Alpha virt. eigenvalues -- 23.96669 23.99104 24.01637 24.05157 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565437 0.297975 0.092459 -0.119148 0.138841 -0.027169 2 Si 0.297975 11.496017 0.258983 -0.067243 -0.130228 -0.003169 3 C 0.092459 0.258983 5.711743 0.045581 -0.022679 0.011737 4 C -0.119148 -0.067243 0.045581 5.393061 0.109905 -0.037426 5 C 0.138841 -0.130228 -0.022679 0.109905 5.464057 0.412144 6 H -0.027169 -0.003169 0.011737 -0.037426 0.412144 0.606364 7 H -0.058493 0.025292 -0.015571 -0.032957 0.417828 -0.039856 8 H -0.000809 0.023581 -0.075834 0.468416 -0.076080 -0.008190 9 H 0.013349 0.002249 -0.017991 0.386593 -0.027453 -0.000989 10 H -0.010173 -0.016330 0.392768 -0.040066 0.015394 -0.000183 11 H -0.005357 -0.024188 0.394541 -0.029148 0.016584 -0.000180 12 F 0.034564 0.308767 0.027331 -0.020978 -0.021098 -0.000085 13 C -0.041664 0.286704 -0.028808 0.030129 -0.033985 -0.001328 14 C -0.020553 -0.042830 -0.017064 0.021441 0.033540 0.000580 15 H -0.002641 0.006604 -0.002632 -0.001675 -0.000483 0.000027 16 H 0.001417 -0.002543 0.000418 0.001062 -0.000644 -0.000002 17 H -0.002228 0.006532 0.000493 -0.004277 0.000644 0.000003 18 H -0.008959 -0.022576 -0.000599 -0.000508 0.000957 -0.000001 19 H 0.001404 -0.008468 -0.013225 -0.000752 -0.000767 0.000011 20 H 0.391043 -0.045976 -0.003139 0.014605 0.005522 -0.001839 21 H 0.397629 0.019540 -0.016265 0.021316 -0.085746 -0.011239 7 8 9 10 11 12 1 C -0.058493 -0.000809 0.013349 -0.010173 -0.005357 0.034564 2 Si 0.025292 0.023581 0.002249 -0.016330 -0.024188 0.308767 3 C -0.015571 -0.075834 -0.017991 0.392768 0.394541 0.027331 4 C -0.032957 0.468416 0.386593 -0.040066 -0.029148 -0.020978 5 C 0.417828 -0.076080 -0.027453 0.015394 0.016584 -0.021098 6 H -0.039856 -0.008190 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592634 0.007952 -0.008207 0.000921 -0.000211 -0.000995 8 H 0.007952 0.600041 -0.039816 0.007411 -0.010791 -0.000141 9 H -0.008207 -0.039816 0.604855 -0.011755 -0.000574 -0.000026 10 H 0.000921 0.007411 -0.011755 0.561316 -0.030143 -0.002422 11 H -0.000211 -0.010791 -0.000574 -0.030143 0.572481 0.000762 12 F -0.000995 -0.000141 -0.000026 -0.002422 0.000762 9.230736 13 C -0.000015 -0.001009 -0.000675 -0.003044 0.007532 -0.063620 14 C -0.000439 -0.000178 -0.000061 0.003423 -0.006451 0.014838 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000895 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000396 19 H 0.000005 0.000039 -0.000003 0.000087 0.000714 0.001006 20 H -0.009021 -0.000133 -0.000195 -0.000028 0.000028 -0.001229 21 H 0.007834 0.000599 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.041664 -0.020553 -0.002641 0.001417 -0.002228 -0.008959 2 Si 0.286704 -0.042830 0.006604 -0.002543 0.006532 -0.022576 3 C -0.028808 -0.017064 -0.002632 0.000418 0.000493 -0.000599 4 C 0.030129 0.021441 -0.001675 0.001062 -0.004277 -0.000508 5 C -0.033985 0.033540 -0.000483 -0.000644 0.000644 0.000957 6 H -0.001328 0.000580 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000015 -0.000439 0.000005 0.000000 0.000006 0.000010 8 H -0.001009 -0.000178 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000675 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003044 0.003423 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007532 -0.006451 0.000119 -0.000101 0.000895 -0.000056 12 F -0.063620 0.014838 -0.000050 -0.000153 -0.000048 -0.000396 13 C 5.911714 -0.213233 -0.055918 -0.007590 -0.064295 0.408466 14 C -0.213233 5.461397 0.426223 0.384210 0.430974 -0.038538 15 H -0.055918 0.426223 0.574985 -0.030958 -0.034845 -0.005487 16 H -0.007590 0.384210 -0.030958 0.579875 -0.031342 -0.007554 17 H -0.064295 0.430974 -0.034845 -0.031342 0.573928 0.007777 18 H 0.408466 -0.038538 -0.005487 -0.007554 0.007777 0.572641 19 H 0.393131 -0.034717 0.007417 -0.008052 -0.004780 -0.031817 20 H -0.000915 0.004164 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006148 -0.009193 0.002313 -0.000077 0.000160 0.000774 19 20 21 1 C 0.001404 0.391043 0.397629 2 Si -0.008468 -0.045976 0.019540 3 C -0.013225 -0.003139 -0.016265 4 C -0.000752 0.014605 0.021316 5 C -0.000767 0.005522 -0.085746 6 H 0.000011 -0.001839 -0.011239 7 H 0.000005 -0.009021 0.007834 8 H 0.000039 -0.000133 0.000599 9 H -0.000003 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.001006 -0.001229 0.000800 13 C 0.393131 -0.000915 0.006148 14 C -0.034717 0.004164 -0.009193 15 H 0.007417 -0.000063 0.002313 16 H -0.008052 -0.000002 -0.000077 17 H -0.004780 -0.000017 0.000160 18 H -0.031817 0.000081 0.000774 19 H 0.570751 -0.000091 -0.000056 20 H -0.000091 0.559603 -0.031318 21 H -0.000056 -0.031318 0.581003 Mulliken charges: 1 1 C -0.636924 2 Si 1.631309 3 C -0.722248 4 C -0.137931 5 C -0.216251 6 H 0.100791 7 H 0.113277 8 H 0.104843 9 H 0.100757 10 H 0.133075 11 H 0.113650 12 F -0.507563 13 C -0.527725 14 C -0.397535 15 H 0.117131 16 H 0.122043 17 H 0.120247 18 H 0.125818 19 H 0.128165 20 H 0.118920 21 H 0.116152 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401853 2 Si 1.631309 3 C -0.475523 4 C 0.067670 5 C -0.002183 12 F -0.507563 13 C -0.273742 14 C -0.038114 APT charges: 1 1 C -0.291466 2 Si 1.590036 3 C -0.290672 4 C 0.115990 5 C 0.116838 6 H -0.057660 7 H -0.039679 8 H -0.043259 9 H -0.053934 10 H -0.016313 11 H -0.003291 12 F -0.713601 13 C -0.273341 14 C 0.085196 15 H -0.013956 16 H -0.033142 17 H -0.015174 18 H -0.021559 19 H -0.022291 20 H -0.010537 21 H -0.008183 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310187 2 Si 1.590036 3 C -0.310276 4 C 0.018797 5 C 0.019499 12 F -0.713601 13 C -0.317191 14 C 0.022924 Electronic spatial extent (au): = 1261.1826 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8900 Z= 0.2178 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2438 YY= -63.3093 ZZ= -57.1647 XY= 0.9020 XZ= -0.1730 YZ= 0.5654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6622 YY= -4.4034 ZZ= 1.7412 XY= 0.9020 XZ= -0.1730 YZ= 0.5654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6132 YYY= 2.5950 ZZZ= -1.9501 XYY= 1.7648 XXY= 7.1078 XXZ= -1.6373 XZZ= -2.3498 YZZ= 6.5628 YYZ= 1.9476 XYZ= -0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2731 YYYY= -477.0438 ZZZZ= -333.1677 XXXY= -3.1850 XXXZ= -3.1069 YYYX= -1.4014 YYYZ= 0.1795 ZZZX= 0.9907 ZZZY= -3.3278 XXYY= -232.4673 XXZZ= -211.0665 YYZZ= -123.8062 XXYZ= -2.4472 YYXZ= 1.2509 ZZXY= -1.3001 N-N= 4.865796510946D+02 E-N=-2.449462396498D+03 KE= 6.240374681387D+02 Exact polarizability: 102.750 -1.181 85.439 0.203 0.940 86.924 Approx polarizability: 131.160 -1.747 123.902 0.018 -0.128 124.112 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 0.000083054 -0.000073026 0.000018893 2 14 0.000002247 0.000007071 0.000269461 3 6 -0.000071385 0.000022327 0.000007722 4 6 -0.000059328 -0.000000460 -0.000048187 5 6 0.000066519 0.000039053 -0.000054258 6 1 -0.000022397 0.000013908 0.000033143 7 1 0.000012464 -0.000000014 0.000001988 8 1 -0.000004058 -0.000001920 -0.000012874 9 1 0.000025125 0.000003302 0.000039942 10 1 0.000011180 -0.000009515 -0.000002538 11 1 0.000024794 -0.000012046 -0.000009759 12 9 -0.000001793 0.000000040 -0.000024175 13 6 0.000032509 0.000095077 0.000994946 14 6 -0.000045106 -0.000122240 -0.001469069 15 1 -0.000017694 0.000351427 0.000048621 16 1 0.000005237 0.000014941 0.000218268 17 1 0.000024002 -0.000334991 0.000109361 18 1 0.000262059 0.000529053 -0.000103340 19 1 -0.000266553 -0.000545576 0.000006088 20 1 -0.000004658 0.000008393 -0.000013127 21 1 -0.000056218 0.000015196 -0.000011105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469069 RMS 0.000261784 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 486.5843948475 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000073 -0.000084 0.000012 Rot= 1.000000 -0.000004 -0.000007 -0.000032 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) = -626.034452369 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63113508D+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= 6.62D+01 1.76D+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= 4.46D+00 2.38D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.00D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.69 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 -- -66.10969 -24.64775 -10.17177 -10.17086 -10.17073 Alpha occ. eigenvalues -- -10.16093 -10.15281 -10.15260 -5.27966 -3.64047 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16467 -0.80775 -0.76286 Alpha occ. eigenvalues -- -0.71202 -0.65126 -0.62386 -0.57006 -0.51310 Alpha occ. eigenvalues -- -0.47220 -0.46864 -0.45071 -0.43890 -0.43130 Alpha occ. eigenvalues -- -0.42209 -0.41149 -0.37839 -0.37577 -0.36815 Alpha occ. eigenvalues -- -0.35893 -0.35474 -0.34057 -0.33044 -0.28952 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00844 0.00791 0.01415 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04938 0.05362 0.05667 Alpha virt. eigenvalues -- 0.06858 0.07180 0.07507 0.08872 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10226 0.10441 0.10896 0.12176 Alpha virt. eigenvalues -- 0.12246 0.12929 0.13104 0.13631 0.14214 Alpha virt. eigenvalues -- 0.14392 0.14933 0.15260 0.16143 0.17425 Alpha virt. eigenvalues -- 0.17627 0.18214 0.19557 0.20328 0.20781 Alpha virt. eigenvalues -- 0.21186 0.21923 0.22970 0.23753 0.24741 Alpha virt. eigenvalues -- 0.25461 0.26353 0.27777 0.28764 0.29185 Alpha virt. eigenvalues -- 0.29825 0.30380 0.31751 0.33214 0.34112 Alpha virt. eigenvalues -- 0.34245 0.34826 0.35642 0.36671 0.38201 Alpha virt. eigenvalues -- 0.38781 0.39370 0.41733 0.42021 0.43338 Alpha virt. eigenvalues -- 0.44567 0.46482 0.46941 0.47248 0.48670 Alpha virt. eigenvalues -- 0.52131 0.53034 0.53782 0.54471 0.55807 Alpha virt. eigenvalues -- 0.56755 0.57615 0.59151 0.60162 0.61171 Alpha virt. eigenvalues -- 0.62009 0.62471 0.63773 0.64068 0.65560 Alpha virt. eigenvalues -- 0.66374 0.67379 0.67752 0.70218 0.71173 Alpha virt. eigenvalues -- 0.71522 0.72941 0.73669 0.74201 0.74954 Alpha virt. eigenvalues -- 0.75106 0.75320 0.77362 0.78785 0.81023 Alpha virt. eigenvalues -- 0.82259 0.84571 0.87342 0.89124 0.90797 Alpha virt. eigenvalues -- 0.91392 0.93634 0.95336 0.96953 1.01143 Alpha virt. eigenvalues -- 1.02363 1.04566 1.05661 1.07056 1.09978 Alpha virt. eigenvalues -- 1.12079 1.14529 1.17272 1.18998 1.20866 Alpha virt. eigenvalues -- 1.23238 1.23712 1.25522 1.27690 1.29260 Alpha virt. eigenvalues -- 1.30065 1.31232 1.31617 1.34043 1.38589 Alpha virt. eigenvalues -- 1.38829 1.39730 1.40004 1.41734 1.45640 Alpha virt. eigenvalues -- 1.47321 1.48598 1.49201 1.50202 1.52302 Alpha virt. eigenvalues -- 1.58033 1.66704 1.67340 1.69515 1.70894 Alpha virt. eigenvalues -- 1.72956 1.76141 1.79922 1.81877 1.83386 Alpha virt. eigenvalues -- 1.84422 1.85629 1.86235 1.88280 1.89849 Alpha virt. eigenvalues -- 1.92587 1.94776 1.96240 1.98797 2.01791 Alpha virt. eigenvalues -- 2.04042 2.07659 2.09459 2.13533 2.14797 Alpha virt. eigenvalues -- 2.16219 2.17743 2.21101 2.22199 2.23651 Alpha virt. eigenvalues -- 2.25191 2.26044 2.26495 2.28156 2.30184 Alpha virt. eigenvalues -- 2.32150 2.32979 2.35847 2.36169 2.37951 Alpha virt. eigenvalues -- 2.40423 2.41765 2.44443 2.44952 2.47016 Alpha virt. eigenvalues -- 2.52263 2.55837 2.56880 2.61392 2.64211 Alpha virt. eigenvalues -- 2.72576 2.74208 2.74781 2.77007 2.78290 Alpha virt. eigenvalues -- 2.80586 2.81566 2.82776 2.83604 2.85115 Alpha virt. eigenvalues -- 2.86564 2.89614 2.91910 2.99954 3.02736 Alpha virt. eigenvalues -- 3.11993 3.20017 3.22026 3.23044 3.25818 Alpha virt. eigenvalues -- 3.27579 3.28674 3.31999 3.34383 3.38621 Alpha virt. eigenvalues -- 3.38964 3.41065 3.44256 3.45038 3.45814 Alpha virt. eigenvalues -- 3.49200 3.51580 3.53067 3.55032 3.55870 Alpha virt. eigenvalues -- 3.56963 3.59752 3.61070 3.62681 3.63865 Alpha virt. eigenvalues -- 3.64869 3.66635 3.68760 3.74374 3.75848 Alpha virt. eigenvalues -- 3.79430 3.81483 3.86197 3.89822 3.92651 Alpha virt. eigenvalues -- 4.18861 4.19511 4.21221 4.22563 4.23494 Alpha virt. eigenvalues -- 4.27889 4.31301 4.39592 4.41706 4.42386 Alpha virt. eigenvalues -- 4.46331 5.98028 6.39854 6.43020 6.48871 Alpha virt. eigenvalues -- 9.10158 9.10419 9.22918 9.28051 9.46730 Alpha virt. eigenvalues -- 11.54139 11.68342 11.73873 23.84954 23.89928 Alpha virt. eigenvalues -- 23.96676 23.99104 24.01650 24.05163 66.89886 Alpha virt. eigenvalues -- 141.47735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566079 0.297714 0.093130 -0.119464 0.139465 -0.027197 2 Si 0.297714 11.495338 0.258256 -0.067229 -0.130081 -0.003156 3 C 0.093130 0.258256 5.711879 0.045930 -0.023564 0.011742 4 C -0.119464 -0.067229 0.045930 5.393317 0.109828 -0.037379 5 C 0.139465 -0.130081 -0.023564 0.109828 5.464005 0.412156 6 H -0.027197 -0.003156 0.011742 -0.037379 0.412156 0.606305 7 H -0.058612 0.025322 -0.015546 -0.032975 0.417805 -0.039840 8 H -0.000827 0.023604 -0.075728 0.468389 -0.076163 -0.008194 9 H 0.013372 0.002161 -0.018140 0.386668 -0.027373 -0.000991 10 H -0.010124 -0.016221 0.392703 -0.040058 0.015358 -0.000183 11 H -0.005403 -0.024290 0.394559 -0.029161 0.016675 -0.000181 12 F 0.034463 0.308996 0.027370 -0.020945 -0.021069 -0.000085 13 C -0.042705 0.286253 -0.027126 0.029371 -0.033946 -0.001350 14 C -0.019896 -0.042866 -0.017679 0.021891 0.033428 0.000581 15 H -0.002749 0.006846 -0.002688 -0.001673 -0.000461 0.000027 16 H 0.001395 -0.002599 0.000433 0.001044 -0.000633 -0.000002 17 H -0.002148 0.006616 0.000476 -0.004242 0.000575 0.000003 18 H -0.008911 -0.022508 -0.000591 -0.000503 0.000962 -0.000001 19 H 0.001357 -0.007995 -0.013223 -0.000731 -0.000760 0.000010 20 H 0.391013 -0.046019 -0.003126 0.014577 0.005596 -0.001841 21 H 0.397436 0.019581 -0.016285 0.021368 -0.085885 -0.011248 7 8 9 10 11 12 1 C -0.058612 -0.000827 0.013372 -0.010124 -0.005403 0.034463 2 Si 0.025322 0.023604 0.002161 -0.016221 -0.024290 0.308996 3 C -0.015546 -0.075728 -0.018140 0.392703 0.394559 0.027370 4 C -0.032975 0.468389 0.386668 -0.040058 -0.029161 -0.020945 5 C 0.417805 -0.076163 -0.027373 0.015358 0.016675 -0.021069 6 H -0.039840 -0.008194 -0.000991 -0.000183 -0.000181 -0.000085 7 H 0.592653 0.007957 -0.008203 0.000922 -0.000211 -0.000998 8 H 0.007957 0.599985 -0.039816 0.007393 -0.010773 -0.000140 9 H -0.008203 -0.039816 0.604861 -0.011749 -0.000574 -0.000025 10 H 0.000922 0.007393 -0.011749 0.561199 -0.030120 -0.002414 11 H -0.000211 -0.010773 -0.000574 -0.030120 0.572463 0.000759 12 F -0.000998 -0.000140 -0.000025 -0.002414 0.000759 9.230529 13 C 0.000020 -0.000963 -0.000657 -0.003069 0.007469 -0.063438 14 C -0.000450 -0.000218 -0.000061 0.003426 -0.006366 0.014802 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000117 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000099 -0.000150 17 H 0.000007 0.000144 0.000031 0.000001 0.000883 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000429 19 H 0.000005 0.000038 -0.000004 0.000088 0.000706 0.000943 20 H -0.009018 -0.000134 -0.000194 -0.000029 0.000028 -0.001216 21 H 0.007848 0.000601 -0.000095 -0.000172 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042705 -0.019896 -0.002749 0.001395 -0.002148 -0.008911 2 Si 0.286253 -0.042866 0.006846 -0.002599 0.006616 -0.022508 3 C -0.027126 -0.017679 -0.002688 0.000433 0.000476 -0.000591 4 C 0.029371 0.021891 -0.001673 0.001044 -0.004242 -0.000503 5 C -0.033946 0.033428 -0.000461 -0.000633 0.000575 0.000962 6 H -0.001350 0.000581 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000020 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000963 -0.000218 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000657 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003069 0.003426 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007469 -0.006366 0.000117 -0.000099 0.000883 -0.000056 12 F -0.063438 0.014802 -0.000054 -0.000150 -0.000049 -0.000429 13 C 5.910131 -0.212210 -0.057026 -0.007219 -0.063359 0.408393 14 C -0.212210 5.460931 0.426595 0.384335 0.430327 -0.038283 15 H -0.057026 0.426595 0.575888 -0.030966 -0.034991 -0.005546 16 H -0.007219 0.384335 -0.030966 0.579355 -0.031208 -0.007478 17 H -0.063359 0.430327 -0.034991 -0.031208 0.573776 0.007718 18 H 0.408393 -0.038283 -0.005546 -0.007478 0.007718 0.572754 19 H 0.393687 -0.036027 0.007567 -0.008069 -0.004858 -0.031963 20 H -0.000947 0.004198 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006525 -0.009435 0.002346 -0.000076 0.000159 0.000766 19 20 21 1 C 0.001357 0.391013 0.397436 2 Si -0.007995 -0.046019 0.019581 3 C -0.013223 -0.003126 -0.016285 4 C -0.000731 0.014577 0.021368 5 C -0.000760 0.005596 -0.085885 6 H 0.000010 -0.001841 -0.011248 7 H 0.000005 -0.009018 0.007848 8 H 0.000038 -0.000134 0.000601 9 H -0.000004 -0.000194 -0.000095 10 H 0.000088 -0.000029 -0.000172 11 H 0.000706 0.000028 -0.000106 12 F 0.000943 -0.001216 0.000797 13 C 0.393687 -0.000947 0.006525 14 C -0.036027 0.004198 -0.009435 15 H 0.007567 -0.000063 0.002346 16 H -0.008069 -0.000002 -0.000076 17 H -0.004858 -0.000017 0.000159 18 H -0.031963 0.000081 0.000766 19 H 0.571502 -0.000090 -0.000059 20 H -0.000090 0.559453 -0.031283 21 H -0.000059 -0.031283 0.581004 Mulliken charges: 1 1 C -0.637388 2 Si 1.632276 3 C -0.722784 4 C -0.138025 5 C -0.215919 6 H 0.100822 7 H 0.113299 8 H 0.104889 9 H 0.100785 10 H 0.133126 11 H 0.113681 12 F -0.507645 13 C -0.527835 14 C -0.397022 15 H 0.116899 16 H 0.121947 17 H 0.120157 18 H 0.125617 19 H 0.127874 20 H 0.119032 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402142 2 Si 1.632276 3 C -0.475976 4 C 0.067649 5 C -0.001798 12 F -0.507645 13 C -0.274344 14 C -0.038019 APT charges: 1 1 C -0.291263 2 Si 1.590903 3 C -0.290431 4 C 0.115971 5 C 0.116856 6 H -0.057561 7 H -0.039678 8 H -0.043207 9 H -0.053888 10 H -0.016229 11 H -0.003288 12 F -0.713609 13 C -0.274527 14 C 0.085227 15 H -0.014813 16 H -0.032725 17 H -0.015110 18 H -0.021502 19 H -0.022477 20 H -0.010474 21 H -0.008173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309910 2 Si 1.590903 3 C -0.309948 4 C 0.018876 5 C 0.019616 12 F -0.713609 13 C -0.318507 14 C 0.022579 Electronic spatial extent (au): = 1261.1925 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -1.8922 Z= 0.2201 Tot= 1.9120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2158 YY= -63.3200 ZZ= -57.1706 XY= 0.9071 XZ= -0.1732 YZ= 0.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6863 YY= -4.4178 ZZ= 1.7315 XY= 0.9071 XZ= -0.1732 YZ= 0.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7722 YYY= 2.6041 ZZZ= -1.9573 XYY= 1.7890 XXY= 7.0766 XXZ= -1.6315 XZZ= -2.3227 YZZ= 6.5810 YYZ= 1.9296 XYZ= -1.0182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6781 YYYY= -477.0927 ZZZZ= -333.1552 XXXY= -3.0817 XXXZ= -3.1013 YYYX= -1.4258 YYYZ= 0.2340 ZZZX= 0.9970 ZZZY= -3.3303 XXYY= -232.4447 XXZZ= -211.0718 YYZZ= -123.8486 XXYZ= -2.4124 YYXZ= 1.2658 ZZXY= -1.3285 N-N= 4.865843948475D+02 E-N=-2.449471774987D+03 KE= 6.240377868327D+02 Exact polarizability: 102.715 -1.182 85.437 0.209 0.955 86.918 Approx polarizability: 131.113 -1.756 123.898 0.040 -0.092 124.102 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 -0.000122979 -0.000184702 0.000025873 2 14 0.000337072 0.000295273 -0.000086050 3 6 -0.000305227 -0.000021403 0.000181962 4 6 0.000022809 0.000044814 -0.000150444 5 6 0.000131948 0.000238068 0.000010633 6 1 -0.000022257 0.000003057 0.000019425 7 1 0.000078521 -0.000034704 -0.000051549 8 1 -0.000086818 0.000018901 -0.000108768 9 1 0.000092064 -0.000019154 0.000129163 10 1 0.000076760 -0.000064940 0.000011452 11 1 0.000036243 -0.000001846 -0.000031395 12 9 0.000028262 -0.000063938 0.000012946 13 6 -0.001823671 -0.001029534 0.000134911 14 6 0.001069642 -0.000024681 -0.000015861 15 1 -0.000171664 -0.000097232 0.000077885 16 1 0.000023670 0.000289914 -0.000023553 17 1 -0.000172888 -0.000103979 -0.000058191 18 1 0.000405947 0.000367066 0.000016250 19 1 0.000414587 0.000372309 -0.000096386 20 1 0.000052801 -0.000005586 -0.000019695 21 1 -0.000064823 0.000022297 0.000021393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823671 RMS 0.000331161 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 486.5737635198 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000073 0.000084 -0.000012 Rot= 1.000000 0.000004 0.000007 0.000032 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) = -626.034452377 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62820829D+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= 6.63D+01 1.74D+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= 4.46D+00 2.77D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.16D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-10 1.46D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.21D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.72 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 -- -66.10959 -24.64789 -10.17170 -10.17085 -10.17077 Alpha occ. eigenvalues -- -10.16107 -10.15275 -10.15250 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63683 -3.63615 -1.16484 -0.80764 -0.76298 Alpha occ. eigenvalues -- -0.71195 -0.65124 -0.62401 -0.57000 -0.51303 Alpha occ. eigenvalues -- -0.47211 -0.46856 -0.45098 -0.43848 -0.43134 Alpha occ. eigenvalues -- -0.42223 -0.41157 -0.37858 -0.37663 -0.36807 Alpha occ. eigenvalues -- -0.35949 -0.35469 -0.34019 -0.33044 -0.28838 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00840 0.00790 0.01413 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04940 0.05360 0.05668 Alpha virt. eigenvalues -- 0.06891 0.07182 0.07509 0.08865 0.09006 Alpha virt. eigenvalues -- 0.09892 0.10219 0.10451 0.10900 0.12187 Alpha virt. eigenvalues -- 0.12252 0.12921 0.13107 0.13627 0.14205 Alpha virt. eigenvalues -- 0.14390 0.14949 0.15250 0.16148 0.17421 Alpha virt. eigenvalues -- 0.17566 0.18216 0.19573 0.20342 0.20775 Alpha virt. eigenvalues -- 0.21178 0.21908 0.22989 0.23779 0.24737 Alpha virt. eigenvalues -- 0.25464 0.26356 0.27778 0.28767 0.29133 Alpha virt. eigenvalues -- 0.29822 0.30375 0.31731 0.33197 0.34114 Alpha virt. eigenvalues -- 0.34232 0.34813 0.35688 0.36648 0.38194 Alpha virt. eigenvalues -- 0.38770 0.39361 0.41732 0.42024 0.43336 Alpha virt. eigenvalues -- 0.44566 0.46489 0.46961 0.47236 0.48653 Alpha virt. eigenvalues -- 0.52106 0.53044 0.53820 0.54477 0.55798 Alpha virt. eigenvalues -- 0.56762 0.57592 0.59121 0.60160 0.61162 Alpha virt. eigenvalues -- 0.62020 0.62519 0.63758 0.64073 0.65526 Alpha virt. eigenvalues -- 0.66368 0.67411 0.67804 0.70156 0.71183 Alpha virt. eigenvalues -- 0.71524 0.72987 0.73721 0.74227 0.74977 Alpha virt. eigenvalues -- 0.75097 0.75287 0.77341 0.78800 0.81016 Alpha virt. eigenvalues -- 0.82275 0.84546 0.87345 0.89123 0.90596 Alpha virt. eigenvalues -- 0.91409 0.93554 0.95357 0.96961 1.01111 Alpha virt. eigenvalues -- 1.02427 1.04585 1.05778 1.07100 1.09987 Alpha virt. eigenvalues -- 1.12160 1.14545 1.17295 1.18918 1.20846 Alpha virt. eigenvalues -- 1.23272 1.23728 1.25494 1.27658 1.29195 Alpha virt. eigenvalues -- 1.30145 1.31283 1.31622 1.34064 1.38578 Alpha virt. eigenvalues -- 1.38840 1.39751 1.39967 1.41707 1.45639 Alpha virt. eigenvalues -- 1.47289 1.48557 1.49177 1.50195 1.52302 Alpha virt. eigenvalues -- 1.58026 1.66618 1.67292 1.69517 1.70819 Alpha virt. eigenvalues -- 1.72838 1.76283 1.79954 1.81807 1.83277 Alpha virt. eigenvalues -- 1.84382 1.85647 1.86242 1.88332 1.89872 Alpha virt. eigenvalues -- 1.92659 1.94722 1.96181 1.99204 2.01759 Alpha virt. eigenvalues -- 2.04397 2.07620 2.09458 2.13604 2.14725 Alpha virt. eigenvalues -- 2.16225 2.17615 2.21167 2.22218 2.23672 Alpha virt. eigenvalues -- 2.25226 2.26053 2.26596 2.28099 2.30213 Alpha virt. eigenvalues -- 2.32120 2.33105 2.35835 2.36264 2.37913 Alpha virt. eigenvalues -- 2.40290 2.41694 2.44578 2.44933 2.46914 Alpha virt. eigenvalues -- 2.52236 2.55806 2.56825 2.61320 2.64035 Alpha virt. eigenvalues -- 2.72515 2.74261 2.74745 2.77045 2.78337 Alpha virt. eigenvalues -- 2.80621 2.81607 2.82763 2.83732 2.85143 Alpha virt. eigenvalues -- 2.86588 2.89662 2.91902 2.99944 3.02757 Alpha virt. eigenvalues -- 3.11840 3.19979 3.21941 3.23103 3.25870 Alpha virt. eigenvalues -- 3.27569 3.28588 3.32034 3.34371 3.38462 Alpha virt. eigenvalues -- 3.38828 3.41032 3.44268 3.45006 3.45803 Alpha virt. eigenvalues -- 3.49049 3.51518 3.53057 3.55026 3.55898 Alpha virt. eigenvalues -- 3.56939 3.59719 3.61079 3.62656 3.63823 Alpha virt. eigenvalues -- 3.64850 3.66570 3.68748 3.74344 3.75849 Alpha virt. eigenvalues -- 3.79427 3.81489 3.86406 3.89831 3.92612 Alpha virt. eigenvalues -- 4.18864 4.19482 4.21306 4.22469 4.23332 Alpha virt. eigenvalues -- 4.27886 4.31321 4.39713 4.41908 4.42521 Alpha virt. eigenvalues -- 4.46258 5.97999 6.39839 6.43012 6.48869 Alpha virt. eigenvalues -- 9.10139 9.10409 9.22885 9.28012 9.46738 Alpha virt. eigenvalues -- 11.54153 11.68267 11.73866 23.84944 23.89997 Alpha virt. eigenvalues -- 23.96667 23.99109 24.01619 24.05148 66.89878 Alpha virt. eigenvalues -- 141.47680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565430 0.298349 0.093014 -0.119794 0.138967 -0.027235 2 Si 0.298349 11.497339 0.259058 -0.067236 -0.130661 -0.003143 3 C 0.093014 0.259058 5.708532 0.046724 -0.023255 0.011726 4 C -0.119794 -0.067236 0.046724 5.392713 0.110218 -0.037398 5 C 0.138967 -0.130661 -0.023255 0.110218 5.464944 0.412124 6 H -0.027235 -0.003143 0.011726 -0.037398 0.412124 0.606410 7 H -0.058278 0.025298 -0.015559 -0.032890 0.417631 -0.039872 8 H -0.000729 0.023626 -0.075932 0.468433 -0.076131 -0.008173 9 H 0.013373 0.002235 -0.017859 0.386546 -0.027545 -0.000990 10 H -0.010126 -0.016166 0.392624 -0.040040 0.015287 -0.000183 11 H -0.005420 -0.024260 0.395192 -0.029572 0.016714 -0.000180 12 F 0.034435 0.308431 0.027571 -0.021052 -0.021116 -0.000085 13 C -0.042852 0.288546 -0.028282 0.030562 -0.034264 -0.001337 14 C -0.020196 -0.044009 -0.017325 0.021178 0.034002 0.000585 15 H -0.002717 0.006556 -0.002714 -0.001679 -0.000399 0.000027 16 H 0.001419 -0.002462 0.000433 0.001071 -0.000652 -0.000002 17 H -0.002158 0.006305 0.000617 -0.004322 0.000623 0.000003 18 H -0.008940 -0.023119 -0.000532 -0.000543 0.000979 -0.000000 19 H 0.001412 -0.008538 -0.013318 -0.000738 -0.000789 0.000011 20 H 0.390928 -0.046050 -0.003235 0.014722 0.005555 -0.001849 21 H 0.397738 0.019513 -0.016234 0.021305 -0.085759 -0.011227 7 8 9 10 11 12 1 C -0.058278 -0.000729 0.013373 -0.010126 -0.005420 0.034435 2 Si 0.025298 0.023626 0.002235 -0.016166 -0.024260 0.308431 3 C -0.015559 -0.075932 -0.017859 0.392624 0.395192 0.027571 4 C -0.032890 0.468433 0.386546 -0.040040 -0.029572 -0.021052 5 C 0.417631 -0.076131 -0.027545 0.015287 0.016714 -0.021116 6 H -0.039872 -0.008173 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592572 0.007943 -0.008216 0.000922 -0.000212 -0.000990 8 H 0.007943 0.600145 -0.039818 0.007434 -0.010812 -0.000141 9 H -0.008216 -0.039818 0.604906 -0.011755 -0.000570 -0.000025 10 H 0.000922 0.007434 -0.011755 0.561602 -0.030186 -0.002456 11 H -0.000212 -0.010812 -0.000570 -0.030186 0.572501 0.000766 12 F -0.000990 -0.000141 -0.000025 -0.002456 0.000766 9.230932 13 C -0.000016 -0.001005 -0.000662 -0.002973 0.007204 -0.063693 14 C -0.000449 -0.000203 -0.000054 0.003365 -0.006223 0.014864 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000120 -0.000050 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000102 -0.000155 17 H 0.000006 0.000146 0.000031 -0.000001 0.000870 -0.000045 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000364 19 H 0.000006 0.000039 -0.000003 0.000087 0.000723 0.001032 20 H -0.009016 -0.000133 -0.000196 -0.000027 0.000028 -0.001226 21 H 0.007812 0.000593 -0.000094 -0.000172 -0.000106 0.000806 13 14 15 16 17 18 1 C -0.042852 -0.020196 -0.002717 0.001419 -0.002158 -0.008940 2 Si 0.288546 -0.044009 0.006556 -0.002462 0.006305 -0.023119 3 C -0.028282 -0.017325 -0.002714 0.000433 0.000617 -0.000532 4 C 0.030562 0.021178 -0.001679 0.001071 -0.004322 -0.000543 5 C -0.034264 0.034002 -0.000399 -0.000652 0.000623 0.000979 6 H -0.001337 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000016 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.001005 -0.000203 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000662 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002973 0.003365 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007204 -0.006223 0.000120 -0.000102 0.000870 -0.000054 12 F -0.063693 0.014864 -0.000050 -0.000155 -0.000045 -0.000364 13 C 5.911477 -0.213819 -0.056861 -0.007939 -0.063169 0.407973 14 C -0.213819 5.462363 0.426886 0.384040 0.430566 -0.037240 15 H -0.056861 0.426886 0.575139 -0.031088 -0.034707 -0.005411 16 H -0.007939 0.384040 -0.031088 0.580370 -0.031330 -0.007541 17 H -0.063169 0.430566 -0.034707 -0.031330 0.573056 0.007628 18 H 0.407973 -0.037240 -0.005411 -0.007541 0.007628 0.571922 19 H 0.393325 -0.035017 0.007472 -0.008129 -0.004722 -0.031679 20 H -0.000845 0.004152 -0.000064 -0.000002 -0.000017 0.000078 21 H 0.006185 -0.009244 0.002329 -0.000079 0.000163 0.000780 19 20 21 1 C 0.001412 0.390928 0.397738 2 Si -0.008538 -0.046050 0.019513 3 C -0.013318 -0.003235 -0.016234 4 C -0.000738 0.014722 0.021305 5 C -0.000789 0.005555 -0.085759 6 H 0.000011 -0.001849 -0.011227 7 H 0.000006 -0.009016 0.007812 8 H 0.000039 -0.000133 0.000593 9 H -0.000003 -0.000196 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000723 0.000028 -0.000106 12 F 0.001032 -0.001226 0.000806 13 C 0.393325 -0.000845 0.006185 14 C -0.035017 0.004152 -0.009244 15 H 0.007472 -0.000064 0.002329 16 H -0.008129 -0.000002 -0.000079 17 H -0.004722 -0.000017 0.000163 18 H -0.031679 0.000078 0.000780 19 H 0.570602 -0.000091 -0.000056 20 H -0.000091 0.559701 -0.031320 21 H -0.000056 -0.031320 0.580847 Mulliken charges: 1 1 C -0.636621 2 Si 1.630388 3 C -0.721248 4 C -0.138209 5 C -0.216473 6 H 0.100789 7 H 0.113291 8 H 0.104760 9 H 0.100691 10 H 0.132844 11 H 0.113580 12 F -0.507440 13 C -0.527552 14 C -0.398223 15 H 0.117225 16 H 0.122156 17 H 0.120455 18 H 0.126089 19 H 0.128372 20 H 0.118905 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401495 2 Si 1.630388 3 C -0.474824 4 C 0.067242 5 C -0.002393 12 F -0.507440 13 C -0.273091 14 C -0.038386 APT charges: 1 1 C -0.291602 2 Si 1.589185 3 C -0.290986 4 C 0.116031 5 C 0.116837 6 H -0.057735 7 H -0.039618 8 H -0.043327 9 H -0.054031 10 H -0.016416 11 H -0.003341 12 F -0.713629 13 C -0.272214 14 C 0.085180 15 H -0.014036 16 H -0.033542 17 H -0.014329 18 H -0.021339 19 H -0.022369 20 H -0.010614 21 H -0.008105 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310321 2 Si 1.589185 3 C -0.310743 4 C 0.018673 5 C 0.019484 12 F -0.713629 13 C -0.315922 14 C 0.023273 Electronic spatial extent (au): = 1261.1742 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1599 Y= -1.8874 Z= 0.2192 Tot= 1.9068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2687 YY= -63.2948 ZZ= -57.1661 XY= 0.9004 XZ= -0.1729 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6411 YY= -4.3849 ZZ= 1.7438 XY= 0.9004 XZ= -0.1729 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4500 YYY= 2.5764 ZZZ= -1.9491 XYY= 1.7270 XXY= 7.1395 XXZ= -1.6461 XZZ= -2.3687 YZZ= 6.5535 YYZ= 1.9270 XYZ= -1.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8157 YYYY= -476.9611 ZZZZ= -333.1761 XXXY= -3.2622 XXXZ= -3.0779 YYYX= -1.3653 YYYZ= 0.2420 ZZZX= 0.9935 ZZZY= -3.3646 XXYY= -232.4832 XXZZ= -211.0818 YYZZ= -123.7925 XXYZ= -2.4072 YYXZ= 1.2667 ZZXY= -1.2804 N-N= 4.865737635198D+02 E-N=-2.449450759458D+03 KE= 6.240370613062D+02 Exact polarizability: 102.787 -1.176 85.443 0.214 0.956 86.924 Approx polarizability: 131.216 -1.728 123.912 0.049 -0.091 124.106 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 0.000123094 0.000182075 -0.000024475 2 14 -0.000332400 -0.000294298 0.000087551 3 6 0.000305140 0.000024481 -0.000182262 4 6 -0.000022365 -0.000044196 0.000148932 5 6 -0.000131702 -0.000239091 -0.000010809 6 1 0.000022326 -0.000005650 -0.000020638 7 1 -0.000078460 0.000033564 0.000053319 8 1 0.000086934 -0.000017999 0.000105358 9 1 -0.000092781 0.000021398 -0.000130494 10 1 -0.000077166 0.000068537 -0.000009529 11 1 -0.000036310 0.000006040 0.000030730 12 9 -0.000028043 0.000064437 -0.000007949 13 6 0.001802170 0.001048876 -0.000135134 14 6 -0.001068415 0.000016371 0.000014638 15 1 0.000169980 0.000096017 -0.000082251 16 1 -0.000021661 -0.000291103 0.000021400 17 1 0.000171134 0.000106425 0.000056930 18 1 -0.000397901 -0.000375569 -0.000024647 19 1 -0.000405805 -0.000375880 0.000109613 20 1 -0.000052734 0.000001446 0.000021942 21 1 0.000064964 -0.000025880 -0.000022225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802170 RMS 0.000330062 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 486.5870995529 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000131 0.000091 -0.000006 Rot= 1.000000 0.000002 -0.000004 -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) = -626.034452232 A.U. after 7 cycles NFock= 7 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 0.63257124D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.17D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10956 -24.64785 -10.17173 -10.17084 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15279 -10.15257 -5.27952 -3.64032 Alpha occ. eigenvalues -- -3.63680 -3.63612 -1.16481 -0.80785 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62395 -0.57011 -0.51301 Alpha occ. eigenvalues -- -0.47227 -0.46870 -0.45086 -0.43870 -0.43128 Alpha occ. eigenvalues -- -0.42221 -0.41148 -0.37838 -0.37633 -0.36828 Alpha occ. eigenvalues -- -0.35925 -0.35467 -0.34109 -0.33036 -0.28871 Alpha occ. eigenvalues -- -0.28296 Alpha virt. eigenvalues -- -0.00843 0.00794 0.01413 0.01735 0.02569 Alpha virt. eigenvalues -- 0.03858 0.04258 0.04939 0.05364 0.05667 Alpha virt. eigenvalues -- 0.06878 0.07183 0.07510 0.08869 0.09007 Alpha virt. eigenvalues -- 0.09889 0.10225 0.10450 0.10902 0.12183 Alpha virt. eigenvalues -- 0.12253 0.12922 0.13111 0.13631 0.14206 Alpha virt. eigenvalues -- 0.14381 0.14938 0.15248 0.16140 0.17413 Alpha virt. eigenvalues -- 0.17591 0.18218 0.19570 0.20336 0.20785 Alpha virt. eigenvalues -- 0.21179 0.21914 0.22978 0.23763 0.24739 Alpha virt. eigenvalues -- 0.25460 0.26356 0.27801 0.28773 0.29157 Alpha virt. eigenvalues -- 0.29815 0.30369 0.31747 0.33207 0.34120 Alpha virt. eigenvalues -- 0.34234 0.34824 0.35673 0.36652 0.38193 Alpha virt. eigenvalues -- 0.38783 0.39370 0.41729 0.42024 0.43324 Alpha virt. eigenvalues -- 0.44572 0.46479 0.46936 0.47242 0.48653 Alpha virt. eigenvalues -- 0.52145 0.53046 0.53780 0.54469 0.55823 Alpha virt. eigenvalues -- 0.56758 0.57624 0.59132 0.60135 0.61175 Alpha virt. eigenvalues -- 0.62012 0.62487 0.63767 0.64084 0.65536 Alpha virt. eigenvalues -- 0.66381 0.67407 0.67773 0.70196 0.71161 Alpha virt. eigenvalues -- 0.71528 0.72939 0.73697 0.74207 0.74984 Alpha virt. eigenvalues -- 0.75101 0.75288 0.77352 0.78784 0.81020 Alpha virt. eigenvalues -- 0.82276 0.84557 0.87339 0.89138 0.90675 Alpha virt. eigenvalues -- 0.91440 0.93540 0.95373 0.96918 1.01071 Alpha virt. eigenvalues -- 1.02371 1.04636 1.05753 1.07112 1.09970 Alpha virt. eigenvalues -- 1.12164 1.14546 1.17279 1.18965 1.20862 Alpha virt. eigenvalues -- 1.23232 1.23722 1.25511 1.27682 1.29226 Alpha virt. eigenvalues -- 1.30084 1.31254 1.31614 1.34061 1.38526 Alpha virt. eigenvalues -- 1.38850 1.39774 1.40012 1.41715 1.45654 Alpha virt. eigenvalues -- 1.47299 1.48580 1.49171 1.50189 1.52306 Alpha virt. eigenvalues -- 1.58042 1.66646 1.67347 1.69511 1.70843 Alpha virt. eigenvalues -- 1.72890 1.76220 1.79950 1.81906 1.83285 Alpha virt. eigenvalues -- 1.84409 1.85603 1.86248 1.88190 1.89900 Alpha virt. eigenvalues -- 1.92679 1.94747 1.96188 1.99101 2.01926 Alpha virt. eigenvalues -- 2.04327 2.07670 2.09487 2.13590 2.14766 Alpha virt. eigenvalues -- 2.16208 2.17673 2.21103 2.22159 2.23657 Alpha virt. eigenvalues -- 2.25141 2.26020 2.26559 2.28184 2.30190 Alpha virt. eigenvalues -- 2.32139 2.33033 2.35840 2.36208 2.37931 Alpha virt. eigenvalues -- 2.40323 2.41736 2.44510 2.44932 2.46951 Alpha virt. eigenvalues -- 2.52273 2.55845 2.56857 2.61406 2.64131 Alpha virt. eigenvalues -- 2.72548 2.74236 2.74757 2.77043 2.78321 Alpha virt. eigenvalues -- 2.80647 2.81579 2.82846 2.83669 2.85144 Alpha virt. eigenvalues -- 2.86598 2.89645 2.91937 2.99972 3.02711 Alpha virt. eigenvalues -- 3.11865 3.19969 3.21955 3.23053 3.25839 Alpha virt. eigenvalues -- 3.27582 3.28609 3.32011 3.34331 3.38549 Alpha virt. eigenvalues -- 3.38822 3.41043 3.44252 3.45040 3.45836 Alpha virt. eigenvalues -- 3.49065 3.51477 3.53076 3.54998 3.55887 Alpha virt. eigenvalues -- 3.56925 3.59798 3.61033 3.62663 3.63828 Alpha virt. eigenvalues -- 3.64859 3.66592 3.68760 3.74387 3.75783 Alpha virt. eigenvalues -- 3.79355 3.81484 3.86320 3.89821 3.92677 Alpha virt. eigenvalues -- 4.18866 4.19497 4.21278 4.22509 4.23399 Alpha virt. eigenvalues -- 4.27857 4.31257 4.39731 4.41891 4.42491 Alpha virt. eigenvalues -- 4.46563 5.97947 6.39838 6.43012 6.48862 Alpha virt. eigenvalues -- 9.10144 9.10410 9.22886 9.28017 9.46743 Alpha virt. eigenvalues -- 11.54111 11.68285 11.73856 23.84998 23.89971 Alpha virt. eigenvalues -- 23.96701 23.99102 24.01637 24.05220 66.89874 Alpha virt. eigenvalues -- 141.47625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565842 0.298172 0.091908 -0.118382 0.138972 -0.027969 2 Si 0.298172 11.497839 0.258911 -0.068073 -0.130092 -0.003171 3 C 0.091908 0.258911 5.711057 0.046587 -0.023196 0.011668 4 C -0.118382 -0.068073 0.046587 5.393279 0.109360 -0.037126 5 C 0.138972 -0.130092 -0.023196 0.109360 5.464852 0.412682 6 H -0.027969 -0.003171 0.011668 -0.037126 0.412682 0.606292 7 H -0.058251 0.025339 -0.015355 -0.033469 0.417609 -0.039811 8 H -0.000627 0.023747 -0.075508 0.468226 -0.076730 -0.008208 9 H 0.013293 0.002203 -0.018858 0.387025 -0.027095 -0.000996 10 H -0.010025 -0.016419 0.392820 -0.040089 0.015364 -0.000183 11 H -0.005399 -0.024349 0.394646 -0.029039 0.016661 -0.000178 12 F 0.034426 0.308558 0.027139 -0.020792 -0.021120 -0.000085 13 C -0.042762 0.287473 -0.027428 0.029728 -0.034194 -0.001350 14 C -0.020013 -0.043634 -0.017612 0.021675 0.033745 0.000584 15 H -0.002744 0.006642 -0.002688 -0.001683 -0.000403 0.000027 16 H 0.001408 -0.002509 0.000438 0.001053 -0.000645 -0.000002 17 H -0.002140 0.006464 0.000533 -0.004284 0.000590 0.000003 18 H -0.008970 -0.022821 -0.000550 -0.000532 0.000963 -0.000000 19 H 0.001412 -0.008361 -0.013277 -0.000742 -0.000763 0.000011 20 H 0.390917 -0.046085 -0.003100 0.014528 0.005829 -0.001853 21 H 0.397594 0.019329 -0.016149 0.021245 -0.085648 -0.011266 7 8 9 10 11 12 1 C -0.058251 -0.000627 0.013293 -0.010025 -0.005399 0.034426 2 Si 0.025339 0.023747 0.002203 -0.016419 -0.024349 0.308558 3 C -0.015355 -0.075508 -0.018858 0.392820 0.394646 0.027139 4 C -0.033469 0.468226 0.387025 -0.040089 -0.029039 -0.020792 5 C 0.417609 -0.076730 -0.027095 0.015364 0.016661 -0.021120 6 H -0.039811 -0.008208 -0.000996 -0.000183 -0.000178 -0.000085 7 H 0.592736 0.008010 -0.008219 0.000926 -0.000213 -0.000997 8 H 0.008010 0.600090 -0.039770 0.007375 -0.010727 -0.000139 9 H -0.008219 -0.039770 0.604861 -0.011769 -0.000574 -0.000026 10 H 0.000926 0.007375 -0.011769 0.561021 -0.030083 -0.002377 11 H -0.000213 -0.010727 -0.000574 -0.030083 0.572224 0.000758 12 F -0.000997 -0.000139 -0.000026 -0.002377 0.000758 9.230732 13 C 0.000000 -0.000970 -0.000648 -0.003073 0.007347 -0.063515 14 C -0.000453 -0.000252 -0.000060 0.003406 -0.006285 0.014872 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000881 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000055 -0.000394 19 H 0.000005 0.000038 -0.000004 0.000089 0.000717 0.000996 20 H -0.008977 -0.000135 -0.000192 -0.000030 0.000027 -0.001207 21 H 0.007818 0.000606 -0.000095 -0.000174 -0.000107 0.000801 13 14 15 16 17 18 1 C -0.042762 -0.020013 -0.002744 0.001408 -0.002140 -0.008970 2 Si 0.287473 -0.043634 0.006642 -0.002509 0.006464 -0.022821 3 C -0.027428 -0.017612 -0.002688 0.000438 0.000533 -0.000550 4 C 0.029728 0.021675 -0.001683 0.001053 -0.004284 -0.000532 5 C -0.034194 0.033745 -0.000403 -0.000645 0.000590 0.000963 6 H -0.001350 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000970 -0.000252 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000648 -0.000060 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003073 0.003406 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007347 -0.006285 0.000118 -0.000101 0.000881 -0.000055 12 F -0.063515 0.014872 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.911396 -0.213358 -0.056962 -0.007624 -0.063179 0.408173 14 C -0.213358 5.461914 0.426798 0.384149 0.430396 -0.037720 15 H -0.056962 0.426798 0.575507 -0.031044 -0.034834 -0.005467 16 H -0.007624 0.384149 -0.031044 0.579946 -0.031278 -0.007513 17 H -0.063179 0.430396 -0.034834 -0.031278 0.573374 0.007665 18 H 0.408173 -0.037720 -0.005467 -0.007513 0.007665 0.572317 19 H 0.393389 -0.035383 0.007516 -0.008106 -0.004784 -0.031814 20 H -0.000915 0.004174 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006318 -0.009305 0.002342 -0.000077 0.000161 0.000778 19 20 21 1 C 0.001412 0.390917 0.397594 2 Si -0.008361 -0.046085 0.019329 3 C -0.013277 -0.003100 -0.016149 4 C -0.000742 0.014528 0.021245 5 C -0.000763 0.005829 -0.085648 6 H 0.000011 -0.001853 -0.011266 7 H 0.000005 -0.008977 0.007818 8 H 0.000038 -0.000135 0.000606 9 H -0.000004 -0.000192 -0.000095 10 H 0.000089 -0.000030 -0.000174 11 H 0.000717 0.000027 -0.000107 12 F 0.000996 -0.001207 0.000801 13 C 0.393389 -0.000915 0.006318 14 C -0.035383 0.004174 -0.009305 15 H 0.007516 -0.000064 0.002342 16 H -0.008106 -0.000002 -0.000077 17 H -0.004784 -0.000017 0.000161 18 H -0.031814 0.000082 0.000778 19 H 0.571061 -0.000091 -0.000058 20 H -0.000091 0.559224 -0.031250 21 H -0.000058 -0.031250 0.580830 Mulliken charges: 1 1 C -0.636662 2 Si 1.630834 3 C -0.721990 4 C -0.138493 5 C -0.216742 6 H 0.100931 7 H 0.113279 8 H 0.104870 9 H 0.100887 10 H 0.133299 11 H 0.113731 12 F -0.507377 13 C -0.527848 14 C -0.397638 15 H 0.117057 16 H 0.122069 17 H 0.120315 18 H 0.125884 19 H 0.128149 20 H 0.119137 21 H 0.116307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401218 2 Si 1.630834 3 C -0.474960 4 C 0.067263 5 C -0.002532 12 F -0.507377 13 C -0.273814 14 C -0.038197 APT charges: 1 1 C -0.291017 2 Si 1.588752 3 C -0.290216 4 C 0.115966 5 C 0.116835 6 H -0.057485 7 H -0.039614 8 H -0.043175 9 H -0.053790 10 H -0.016387 11 H -0.003229 12 F -0.713671 13 C -0.273340 14 C 0.085217 15 H -0.014376 16 H -0.033195 17 H -0.014648 18 H -0.021475 19 H -0.022463 20 H -0.010459 21 H -0.008231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309707 2 Si 1.588752 3 C -0.309831 4 C 0.019001 5 C 0.019736 12 F -0.713671 13 C -0.317278 14 C 0.022998 Electronic spatial extent (au): = 1261.1144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1644 Y= -1.8868 Z= 0.2195 Tot= 1.9066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2645 YY= -63.3027 ZZ= -57.1635 XY= 0.9050 XZ= -0.1740 YZ= 0.5794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6458 YY= -4.3925 ZZ= 1.7468 XY= 0.9050 XZ= -0.1740 YZ= 0.5794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6323 YYY= 2.5900 ZZZ= -1.9530 XYY= 1.7507 XXY= 7.1236 XXZ= -1.6465 XZZ= -2.3429 YZZ= 6.5695 YYZ= 1.9329 XYZ= -1.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5205 YYYY= -476.9746 ZZZZ= -333.2875 XXXY= -3.1083 XXXZ= -3.0799 YYYX= -1.3962 YYYZ= 0.2475 ZZZX= 1.0126 ZZZY= -3.3294 XXYY= -232.4754 XXZZ= -211.0190 YYZZ= -123.8035 XXYZ= -2.4037 YYXZ= 1.2594 ZZXY= -1.3370 N-N= 4.865870995529D+02 E-N=-2.449477890491D+03 KE= 6.240384150712D+02 Exact polarizability: 102.748 -1.181 85.435 0.203 0.945 86.951 Approx polarizability: 131.160 -1.751 123.902 0.026 -0.117 124.169 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 -0.000780287 0.000242854 -0.000551136 2 14 0.000199613 -0.000312848 -0.000000362 3 6 -0.000890939 0.000462646 0.000623247 4 6 -0.000181769 -0.000500534 -0.000737030 5 6 0.000393330 0.000621847 0.000629078 6 1 0.000214833 -0.000198298 -0.000359847 7 1 0.000009075 0.000099010 0.000165595 8 1 -0.000163748 -0.000031105 -0.000269338 9 1 0.000341132 -0.000064125 0.000487780 10 1 0.000225890 -0.000225675 -0.000055753 11 1 0.000234630 -0.000116856 -0.000050686 12 9 -0.000015906 0.000104832 -0.000008415 13 6 0.000260677 0.000206134 -0.000028024 14 6 -0.000171176 0.000000431 0.000023712 15 1 0.000027470 0.000014512 -0.000012547 16 1 -0.000004142 -0.000045472 -0.000002557 17 1 0.000025064 0.000024573 0.000003632 18 1 -0.000082028 -0.000084161 0.000004336 19 1 -0.000070419 -0.000065177 0.000014880 20 1 0.000271692 -0.000122022 0.000044515 21 1 0.000157010 -0.000010568 0.000078922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890939 RMS 0.000294355 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 486.5710258120 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000131 -0.000091 0.000006 Rot= 1.000000 -0.000002 0.000004 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) = -626.034452242 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.62679898D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 4.99D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.18D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10972 -24.64779 -10.17174 -10.17088 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15277 -10.15254 -5.27969 -3.64050 Alpha occ. eigenvalues -- -3.63697 -3.63630 -1.16470 -0.80754 -0.76291 Alpha occ. eigenvalues -- -0.71199 -0.65124 -0.62392 -0.56996 -0.51312 Alpha occ. eigenvalues -- -0.47204 -0.46850 -0.45084 -0.43868 -0.43136 Alpha occ. eigenvalues -- -0.42211 -0.41158 -0.37850 -0.37616 -0.36795 Alpha occ. eigenvalues -- -0.35918 -0.35476 -0.33968 -0.33051 -0.28919 Alpha occ. eigenvalues -- -0.28398 Alpha virt. eigenvalues -- -0.00842 0.00787 0.01416 0.01736 0.02548 Alpha virt. eigenvalues -- 0.03853 0.04260 0.04938 0.05358 0.05668 Alpha virt. eigenvalues -- 0.06871 0.07179 0.07507 0.08868 0.09006 Alpha virt. eigenvalues -- 0.09895 0.10220 0.10443 0.10893 0.12180 Alpha virt. eigenvalues -- 0.12246 0.12928 0.13100 0.13628 0.14213 Alpha virt. eigenvalues -- 0.14400 0.14943 0.15262 0.16151 0.17434 Alpha virt. eigenvalues -- 0.17602 0.18213 0.19560 0.20333 0.20771 Alpha virt. eigenvalues -- 0.21186 0.21917 0.22981 0.23768 0.24736 Alpha virt. eigenvalues -- 0.25466 0.26353 0.27755 0.28757 0.29162 Alpha virt. eigenvalues -- 0.29831 0.30384 0.31736 0.33204 0.34108 Alpha virt. eigenvalues -- 0.34244 0.34815 0.35658 0.36667 0.38201 Alpha virt. eigenvalues -- 0.38768 0.39361 0.41735 0.42021 0.43349 Alpha virt. eigenvalues -- 0.44561 0.46490 0.46967 0.47242 0.48670 Alpha virt. eigenvalues -- 0.52093 0.53034 0.53823 0.54478 0.55782 Alpha virt. eigenvalues -- 0.56761 0.57582 0.59140 0.60186 0.61159 Alpha virt. eigenvalues -- 0.62019 0.62503 0.63763 0.64055 0.65550 Alpha virt. eigenvalues -- 0.66361 0.67385 0.67783 0.70177 0.71194 Alpha virt. eigenvalues -- 0.71519 0.72989 0.73693 0.74223 0.74946 Alpha virt. eigenvalues -- 0.75102 0.75319 0.77351 0.78802 0.81020 Alpha virt. eigenvalues -- 0.82257 0.84561 0.87348 0.89111 0.90735 Alpha virt. eigenvalues -- 0.91348 0.93644 0.95319 0.96995 1.01182 Alpha virt. eigenvalues -- 1.02419 1.04512 1.05685 1.07045 1.09995 Alpha virt. eigenvalues -- 1.12075 1.14528 1.17287 1.18952 1.20851 Alpha virt. eigenvalues -- 1.23278 1.23719 1.25506 1.27666 1.29228 Alpha virt. eigenvalues -- 1.30126 1.31258 1.31627 1.34044 1.38641 Alpha virt. eigenvalues -- 1.38815 1.39708 1.39961 1.41726 1.45625 Alpha virt. eigenvalues -- 1.47311 1.48575 1.49208 1.50208 1.52299 Alpha virt. eigenvalues -- 1.58018 1.66676 1.67285 1.69522 1.70869 Alpha virt. eigenvalues -- 1.72905 1.76202 1.79925 1.81775 1.83375 Alpha virt. eigenvalues -- 1.84391 1.85674 1.86228 1.88418 1.89825 Alpha virt. eigenvalues -- 1.92574 1.94754 1.96226 1.98919 2.01623 Alpha virt. eigenvalues -- 2.04099 2.07604 2.09431 2.13552 2.14759 Alpha virt. eigenvalues -- 2.16238 2.17680 2.21162 2.22262 2.23661 Alpha virt. eigenvalues -- 2.25270 2.26087 2.26538 2.28075 2.30207 Alpha virt. eigenvalues -- 2.32143 2.33036 2.35851 2.36216 2.37934 Alpha virt. eigenvalues -- 2.40389 2.41719 2.44520 2.44945 2.46974 Alpha virt. eigenvalues -- 2.52223 2.55795 2.56847 2.61310 2.64114 Alpha virt. eigenvalues -- 2.72544 2.74233 2.74767 2.77009 2.78309 Alpha virt. eigenvalues -- 2.80558 2.81592 2.82694 2.83665 2.85114 Alpha virt. eigenvalues -- 2.86557 2.89631 2.91876 2.99926 3.02781 Alpha virt. eigenvalues -- 3.11969 3.20023 3.22014 3.23102 3.25838 Alpha virt. eigenvalues -- 3.27564 3.28658 3.32021 3.34423 3.38667 Alpha virt. eigenvalues -- 3.38846 3.41043 3.44272 3.45006 3.45781 Alpha virt. eigenvalues -- 3.49188 3.51620 3.53045 3.55063 3.55878 Alpha virt. eigenvalues -- 3.56979 3.59676 3.61119 3.62673 3.63857 Alpha virt. eigenvalues -- 3.64862 3.66613 3.68746 3.74331 3.75912 Alpha virt. eigenvalues -- 3.79506 3.81490 3.86282 3.89833 3.92583 Alpha virt. eigenvalues -- 4.18862 4.19504 4.21246 4.22524 4.23427 Alpha virt. eigenvalues -- 4.27913 4.31359 4.39585 4.41736 4.42377 Alpha virt. eigenvalues -- 4.46043 5.98080 6.39855 6.43019 6.48878 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22917 9.28046 9.46724 Alpha virt. eigenvalues -- 11.54181 11.68322 11.73882 23.84900 23.89956 Alpha virt. eigenvalues -- 23.96641 23.99111 24.01635 24.05086 66.89890 Alpha virt. eigenvalues -- 141.47789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565662 0.297900 0.094255 -0.120888 0.139456 -0.026469 2 Si 0.297900 11.494813 0.258411 -0.066416 -0.130631 -0.003128 3 C 0.094255 0.258411 5.709350 0.046065 -0.023637 0.011803 4 C -0.120888 -0.066416 0.046065 5.392836 0.110664 -0.037661 5 C 0.139456 -0.130631 -0.023637 0.110664 5.464130 0.411601 6 H -0.026469 -0.003128 0.011803 -0.037661 0.411601 0.606425 7 H -0.058635 0.025279 -0.015749 -0.032398 0.417828 -0.039902 8 H -0.000927 0.023479 -0.076149 0.468594 -0.075566 -0.008160 9 H 0.013454 0.002196 -0.017149 0.386185 -0.027828 -0.000984 10 H -0.010225 -0.015974 0.392505 -0.040002 0.015280 -0.000184 11 H -0.005425 -0.024194 0.395108 -0.029709 0.016733 -0.000182 12 F 0.034470 0.308871 0.027797 -0.021202 -0.021065 -0.000085 13 C -0.042796 0.287327 -0.027972 0.030211 -0.034016 -0.001336 14 C -0.020082 -0.043237 -0.017399 0.021400 0.033683 0.000582 15 H -0.002722 0.006760 -0.002713 -0.001670 -0.000456 0.000026 16 H 0.001405 -0.002555 0.000427 0.001063 -0.000640 -0.000002 17 H -0.002165 0.006460 0.000561 -0.004281 0.000608 0.000003 18 H -0.008880 -0.022803 -0.000574 -0.000514 0.000977 -0.000000 19 H 0.001356 -0.008171 -0.013263 -0.000727 -0.000785 0.000010 20 H 0.391023 -0.045983 -0.003262 0.014777 0.005313 -0.001837 21 H 0.397584 0.019764 -0.016369 0.021427 -0.085995 -0.011209 7 8 9 10 11 12 1 C -0.058635 -0.000927 0.013454 -0.010225 -0.005425 0.034470 2 Si 0.025279 0.023479 0.002196 -0.015974 -0.024194 0.308871 3 C -0.015749 -0.076149 -0.017149 0.392505 0.395108 0.027797 4 C -0.032398 0.468594 0.386185 -0.040002 -0.029709 -0.021202 5 C 0.417828 -0.075566 -0.027828 0.015280 0.016733 -0.021065 6 H -0.039902 -0.008160 -0.000984 -0.000184 -0.000182 -0.000085 7 H 0.592487 0.007891 -0.008200 0.000919 -0.000211 -0.000991 8 H 0.007891 0.600039 -0.039864 0.007451 -0.010857 -0.000142 9 H -0.008200 -0.039864 0.604910 -0.011734 -0.000570 -0.000024 10 H 0.000919 0.007451 -0.011734 0.561777 -0.030224 -0.002493 11 H -0.000211 -0.010857 -0.000570 -0.030224 0.572740 0.000767 12 F -0.000991 -0.000142 -0.000024 -0.002493 0.000767 9.230726 13 C 0.000003 -0.000998 -0.000672 -0.002970 0.007323 -0.063608 14 C -0.000446 -0.000170 -0.000055 0.003385 -0.006304 0.014792 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000145 0.000030 0.000000 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000399 19 H 0.000005 0.000039 -0.000003 0.000086 0.000712 0.000978 20 H -0.009057 -0.000132 -0.000199 -0.000026 0.000029 -0.001235 21 H 0.007842 0.000587 -0.000095 -0.000170 -0.000105 0.000803 13 14 15 16 17 18 1 C -0.042796 -0.020082 -0.002722 0.001405 -0.002165 -0.008880 2 Si 0.287327 -0.043237 0.006760 -0.002555 0.006460 -0.022803 3 C -0.027972 -0.017399 -0.002713 0.000427 0.000561 -0.000574 4 C 0.030211 0.021400 -0.001670 0.001063 -0.004281 -0.000514 5 C -0.034016 0.033683 -0.000456 -0.000640 0.000608 0.000977 6 H -0.001336 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000998 -0.000170 -0.000040 -0.000010 0.000145 0.000008 9 H -0.000672 -0.000055 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002970 0.003385 -0.000030 0.000002 0.000000 -0.000050 11 H 0.007323 -0.006304 0.000119 -0.000100 0.000873 -0.000055 12 F -0.063608 0.014792 -0.000052 -0.000152 -0.000047 -0.000399 13 C 5.910139 -0.212646 -0.056925 -0.007525 -0.063351 0.408198 14 C -0.212646 5.461338 0.426684 0.384227 0.430499 -0.037801 15 H -0.056925 0.426684 0.575520 -0.031011 -0.034862 -0.005488 16 H -0.007525 0.384227 -0.031011 0.579781 -0.031260 -0.007505 17 H -0.063351 0.430499 -0.034862 -0.031260 0.573458 0.007680 18 H 0.408198 -0.037801 -0.005488 -0.007505 0.007680 0.572354 19 H 0.393629 -0.035657 0.007523 -0.008092 -0.004795 -0.031825 20 H -0.000876 0.004176 -0.000063 -0.000002 -0.000017 0.000077 21 H 0.006390 -0.009375 0.002333 -0.000077 0.000161 0.000768 19 20 21 1 C 0.001356 0.391023 0.397584 2 Si -0.008171 -0.045983 0.019764 3 C -0.013263 -0.003262 -0.016369 4 C -0.000727 0.014777 0.021427 5 C -0.000785 0.005313 -0.085995 6 H 0.000010 -0.001837 -0.011209 7 H 0.000005 -0.009057 0.007842 8 H 0.000039 -0.000132 0.000587 9 H -0.000003 -0.000199 -0.000095 10 H 0.000086 -0.000026 -0.000170 11 H 0.000712 0.000029 -0.000105 12 F 0.000978 -0.001235 0.000803 13 C 0.393629 -0.000876 0.006390 14 C -0.035657 0.004176 -0.009375 15 H 0.007523 -0.000063 0.002333 16 H -0.008092 -0.000002 -0.000077 17 H -0.004795 -0.000017 0.000161 18 H -0.031825 0.000077 0.000768 19 H 0.571040 -0.000089 -0.000057 20 H -0.000089 0.559932 -0.031353 21 H -0.000057 -0.031353 0.581018 Mulliken charges: 1 1 C -0.637353 2 Si 1.631834 3 C -0.722046 4 C -0.137754 5 C -0.215655 6 H 0.100686 7 H 0.113312 8 H 0.104780 9 H 0.100597 10 H 0.132676 11 H 0.113533 12 F -0.507707 13 C -0.527528 14 C -0.397594 15 H 0.117064 16 H 0.122027 17 H 0.120294 18 H 0.125814 19 H 0.128089 20 H 0.118803 21 H 0.116129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402421 2 Si 1.631834 3 C -0.475837 4 C 0.067624 5 C -0.001657 12 F -0.507707 13 C -0.273625 14 C -0.038209 APT charges: 1 1 C -0.291854 2 Si 1.591333 3 C -0.291208 4 C 0.116030 5 C 0.116855 6 H -0.057806 7 H -0.039681 8 H -0.043358 9 H -0.054123 10 H -0.016254 11 H -0.003398 12 F -0.713568 13 C -0.273378 14 C 0.085189 15 H -0.014474 16 H -0.033075 17 H -0.014792 18 H -0.021375 19 H -0.022392 20 H -0.010625 21 H -0.008046 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310524 2 Si 1.591333 3 C -0.310860 4 C 0.018549 5 C 0.019368 12 F -0.713568 13 C -0.317145 14 C 0.022847 Electronic spatial extent (au): = 1261.2525 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= -1.8928 Z= 0.2199 Tot= 1.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2202 YY= -63.3121 ZZ= -57.1732 XY= 0.9023 XZ= -0.1720 YZ= 0.5871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6817 YY= -4.4103 ZZ= 1.7286 XY= 0.9023 XZ= -0.1720 YZ= 0.5871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5921 YYY= 2.5910 ZZZ= -1.9533 XYY= 1.7648 XXY= 7.0939 XXZ= -1.6310 XZZ= -2.3495 YZZ= 6.5651 YYZ= 1.9237 XYZ= -1.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9753 YYYY= -477.0798 ZZZZ= -333.0455 XXXY= -3.2368 XXXZ= -3.0984 YYYX= -1.3945 YYYZ= 0.2282 ZZZX= 0.9779 ZZZY= -3.3655 XXYY= -232.4531 XXZZ= -211.1346 YYZZ= -123.8381 XXYZ= -2.4160 YYXZ= 1.2733 ZZXY= -1.2718 N-N= 4.865710258120D+02 E-N=-2.449444586326D+03 KE= 6.240364443670D+02 Exact polarizability: 102.753 -1.178 85.445 0.220 0.966 86.892 Approx polarizability: 131.168 -1.734 123.908 0.063 -0.066 124.040 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 0.000779441 -0.000243972 0.000558030 2 14 -0.000201182 0.000313743 0.000002344 3 6 0.000890165 -0.000457585 -0.000631110 4 6 0.000190350 0.000493753 0.000726904 5 6 -0.000386423 -0.000623416 -0.000621449 6 1 -0.000218162 0.000199265 0.000353929 7 1 -0.000008900 -0.000099979 -0.000163341 8 1 0.000164529 0.000032515 0.000264982 9 1 -0.000349722 0.000067362 -0.000482726 10 1 -0.000228227 0.000226463 0.000060365 11 1 -0.000233527 0.000123257 0.000052918 12 9 0.000016107 -0.000104192 0.000013406 13 6 -0.000261281 -0.000205205 0.000029271 14 6 0.000171073 -0.000000845 -0.000025562 15 1 -0.000027470 -0.000016412 0.000009893 16 1 0.000004154 0.000045334 0.000000358 17 1 -0.000025221 -0.000023086 -0.000006514 18 1 0.000082445 0.000082337 -0.000002688 19 1 0.000070633 0.000066875 -0.000012796 20 1 -0.000272460 0.000115466 -0.000045229 21 1 -0.000156323 0.000008321 -0.000080986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890165 RMS 0.000293794 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 486.5783314254 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000045 0.000005 0.000005 Rot= 1.000000 -0.000013 -0.000018 -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) = -626.034452171 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63174468D+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= 6.63D+01 1.74D+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= 4.46D+00 2.74D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.06D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.40D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 360 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64791 -10.17177 -10.17081 -10.17071 Alpha occ. eigenvalues -- -10.16098 -10.15276 -10.15256 -5.27961 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16486 -0.80767 -0.76289 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62391 -0.57000 -0.51311 Alpha occ. eigenvalues -- -0.47213 -0.46861 -0.45085 -0.43863 -0.43133 Alpha occ. eigenvalues -- -0.42224 -0.41159 -0.37837 -0.37619 -0.36836 Alpha occ. eigenvalues -- -0.35924 -0.35472 -0.34017 -0.33040 -0.28885 Alpha occ. eigenvalues -- -0.28359 Alpha virt. eigenvalues -- -0.00840 0.00790 0.01414 0.01736 0.02563 Alpha virt. eigenvalues -- 0.03854 0.04257 0.04937 0.05364 0.05667 Alpha virt. eigenvalues -- 0.06880 0.07175 0.07513 0.08866 0.09003 Alpha virt. eigenvalues -- 0.09889 0.10222 0.10447 0.10899 0.12186 Alpha virt. eigenvalues -- 0.12252 0.12922 0.13108 0.13629 0.14209 Alpha virt. eigenvalues -- 0.14387 0.14929 0.15257 0.16149 0.17423 Alpha virt. eigenvalues -- 0.17591 0.18226 0.19575 0.20340 0.20780 Alpha virt. eigenvalues -- 0.21175 0.21916 0.22984 0.23774 0.24734 Alpha virt. eigenvalues -- 0.25470 0.26350 0.27758 0.28768 0.29150 Alpha virt. eigenvalues -- 0.29819 0.30380 0.31739 0.33212 0.34098 Alpha virt. eigenvalues -- 0.34238 0.34821 0.35672 0.36657 0.38200 Alpha virt. eigenvalues -- 0.38772 0.39367 0.41718 0.42007 0.43343 Alpha virt. eigenvalues -- 0.44586 0.46503 0.46941 0.47235 0.48649 Alpha virt. eigenvalues -- 0.52138 0.53049 0.53784 0.54475 0.55802 Alpha virt. eigenvalues -- 0.56758 0.57605 0.59115 0.60182 0.61171 Alpha virt. eigenvalues -- 0.62011 0.62509 0.63769 0.64077 0.65539 Alpha virt. eigenvalues -- 0.66394 0.67394 0.67778 0.70182 0.71184 Alpha virt. eigenvalues -- 0.71535 0.72939 0.73696 0.74219 0.74963 Alpha virt. eigenvalues -- 0.75120 0.75280 0.77344 0.78786 0.81006 Alpha virt. eigenvalues -- 0.82262 0.84535 0.87333 0.89142 0.90686 Alpha virt. eigenvalues -- 0.91394 0.93567 0.95379 0.96951 1.01246 Alpha virt. eigenvalues -- 1.02398 1.04583 1.05689 1.07058 1.09993 Alpha virt. eigenvalues -- 1.12091 1.14541 1.17294 1.18951 1.20852 Alpha virt. eigenvalues -- 1.23261 1.23719 1.25502 1.27694 1.29208 Alpha virt. eigenvalues -- 1.30081 1.31278 1.31609 1.34050 1.38602 Alpha virt. eigenvalues -- 1.38838 1.39702 1.39996 1.41709 1.45644 Alpha virt. eigenvalues -- 1.47302 1.48582 1.49186 1.50197 1.52307 Alpha virt. eigenvalues -- 1.58002 1.66643 1.67345 1.69503 1.70871 Alpha virt. eigenvalues -- 1.72891 1.76219 1.79909 1.81869 1.83205 Alpha virt. eigenvalues -- 1.84503 1.85597 1.86268 1.88318 1.89807 Alpha virt. eigenvalues -- 1.92661 1.94752 1.96209 1.99032 2.01751 Alpha virt. eigenvalues -- 2.04239 2.07629 2.09474 2.13583 2.14756 Alpha virt. eigenvalues -- 2.16189 2.17665 2.21146 2.22206 2.23680 Alpha virt. eigenvalues -- 2.25255 2.26059 2.26540 2.28127 2.30194 Alpha virt. eigenvalues -- 2.32146 2.33044 2.35868 2.36211 2.37929 Alpha virt. eigenvalues -- 2.40340 2.41738 2.44479 2.44937 2.46987 Alpha virt. eigenvalues -- 2.52201 2.55738 2.56836 2.61415 2.64105 Alpha virt. eigenvalues -- 2.72539 2.74195 2.74809 2.77025 2.78295 Alpha virt. eigenvalues -- 2.80608 2.81595 2.82745 2.83720 2.85118 Alpha virt. eigenvalues -- 2.86560 2.89612 2.91928 2.99949 3.02805 Alpha virt. eigenvalues -- 3.11901 3.19930 3.22014 3.23110 3.25833 Alpha virt. eigenvalues -- 3.27595 3.28671 3.31994 3.34388 3.38586 Alpha virt. eigenvalues -- 3.38835 3.41016 3.44229 3.45055 3.45818 Alpha virt. eigenvalues -- 3.49145 3.51570 3.53041 3.55037 3.55816 Alpha virt. eigenvalues -- 3.56985 3.59757 3.61079 3.62695 3.63867 Alpha virt. eigenvalues -- 3.64844 3.66603 3.68741 3.74323 3.75886 Alpha virt. eigenvalues -- 3.79381 3.81550 3.86327 3.89813 3.92632 Alpha virt. eigenvalues -- 4.18867 4.19489 4.21274 4.22510 4.23399 Alpha virt. eigenvalues -- 4.27913 4.31299 4.39659 4.41808 4.42461 Alpha virt. eigenvalues -- 4.46251 5.98022 6.39836 6.43013 6.48860 Alpha virt. eigenvalues -- 9.10142 9.10408 9.22903 9.28033 9.46738 Alpha virt. eigenvalues -- 11.54155 11.68302 11.73896 23.84945 23.89973 Alpha virt. eigenvalues -- 23.96669 23.99106 24.01635 24.05144 66.89873 Alpha virt. eigenvalues -- 141.47716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564650 0.298197 0.092614 -0.119163 0.139727 -0.026775 2 Si 0.298197 11.496309 0.259352 -0.067725 -0.130443 -0.003156 3 C 0.092614 0.259352 5.711490 0.045485 -0.023769 0.011751 4 C -0.119163 -0.067725 0.045485 5.394012 0.109905 -0.037722 5 C 0.139727 -0.130443 -0.023769 0.109905 5.464516 0.412137 6 H -0.026775 -0.003156 0.011751 -0.037722 0.412137 0.606296 7 H -0.058942 0.025393 -0.015434 -0.032854 0.417788 -0.039814 8 H -0.001002 0.023502 -0.075353 0.468226 -0.075881 -0.008209 9 H 0.013363 0.002186 -0.018084 0.386350 -0.027183 -0.000989 10 H -0.010127 -0.016396 0.392610 -0.039795 0.015405 -0.000182 11 H -0.005472 -0.024272 0.394749 -0.029344 0.016789 -0.000183 12 F 0.034462 0.308834 0.027141 -0.020899 -0.021036 -0.000085 13 C -0.042747 0.287652 -0.027691 0.029792 -0.033801 -0.001345 14 C -0.020063 -0.043719 -0.017631 0.021652 0.033656 0.000587 15 H -0.002594 0.006595 -0.002720 -0.001647 -0.000487 0.000026 16 H 0.001404 -0.002498 0.000439 0.001054 -0.000639 -0.000002 17 H -0.002227 0.006491 0.000564 -0.004303 0.000646 0.000003 18 H -0.008977 -0.022823 -0.000501 -0.000564 0.001025 -0.000000 19 H 0.001408 -0.008328 -0.013331 -0.000704 -0.000813 0.000010 20 H 0.391042 -0.045989 -0.003095 0.014496 0.005546 -0.001836 21 H 0.398118 0.019784 -0.016259 0.021408 -0.086629 -0.011240 7 8 9 10 11 12 1 C -0.058942 -0.001002 0.013363 -0.010127 -0.005472 0.034462 2 Si 0.025393 0.023502 0.002186 -0.016396 -0.024272 0.308834 3 C -0.015434 -0.075353 -0.018084 0.392610 0.394749 0.027141 4 C -0.032854 0.468226 0.386350 -0.039795 -0.029344 -0.020899 5 C 0.417788 -0.075881 -0.027183 0.015405 0.016789 -0.021036 6 H -0.039814 -0.008209 -0.000989 -0.000182 -0.000183 -0.000085 7 H 0.592788 0.007938 -0.008181 0.000911 -0.000211 -0.001001 8 H 0.007938 0.599849 -0.039867 0.007351 -0.010762 -0.000139 9 H -0.008181 -0.039867 0.604942 -0.011736 -0.000575 -0.000026 10 H 0.000911 0.007351 -0.011736 0.561109 -0.030140 -0.002393 11 H -0.000211 -0.010762 -0.000575 -0.030140 0.572500 0.000762 12 F -0.001001 -0.000139 -0.000026 -0.002393 0.000762 9.230590 13 C -0.000006 -0.000969 -0.000660 -0.003026 0.007329 -0.063545 14 C -0.000450 -0.000228 -0.000056 0.003403 -0.006272 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000054 -0.000394 19 H 0.000006 0.000038 -0.000004 0.000089 0.000715 0.000995 20 H -0.009066 -0.000133 -0.000193 -0.000029 0.000028 -0.001236 21 H 0.007907 0.000601 -0.000095 -0.000172 -0.000104 0.000800 13 14 15 16 17 18 1 C -0.042747 -0.020063 -0.002594 0.001404 -0.002227 -0.008977 2 Si 0.287652 -0.043719 0.006595 -0.002498 0.006491 -0.022823 3 C -0.027691 -0.017631 -0.002720 0.000439 0.000564 -0.000501 4 C 0.029792 0.021652 -0.001647 0.001054 -0.004303 -0.000564 5 C -0.033801 0.033656 -0.000487 -0.000639 0.000646 0.001025 6 H -0.001345 0.000587 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000006 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000969 -0.000228 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003026 0.003403 -0.000029 0.000002 -0.000001 -0.000052 11 H 0.007329 -0.006272 0.000119 -0.000101 0.000878 -0.000054 12 F -0.063545 0.014844 -0.000051 -0.000153 -0.000047 -0.000394 13 C 5.909659 -0.212431 -0.057001 -0.007664 -0.063229 0.407993 14 C -0.212431 5.461402 0.426844 0.384127 0.430453 -0.037565 15 H -0.057001 0.426844 0.575395 -0.031038 -0.034805 -0.005460 16 H -0.007664 0.384127 -0.031038 0.580010 -0.031278 -0.007512 17 H -0.063229 0.430453 -0.034805 -0.031278 0.573312 0.007657 18 H 0.407993 -0.037565 -0.005460 -0.007512 0.007657 0.572311 19 H 0.393631 -0.035532 0.007517 -0.008107 -0.004777 -0.031805 20 H -0.000878 0.004159 -0.000064 -0.000002 -0.000017 0.000081 21 H 0.006289 -0.009354 0.002314 -0.000077 0.000165 0.000773 19 20 21 1 C 0.001408 0.391042 0.398118 2 Si -0.008328 -0.045989 0.019784 3 C -0.013331 -0.003095 -0.016259 4 C -0.000704 0.014496 0.021408 5 C -0.000813 0.005546 -0.086629 6 H 0.000010 -0.001836 -0.011240 7 H 0.000006 -0.009066 0.007907 8 H 0.000038 -0.000133 0.000601 9 H -0.000004 -0.000193 -0.000095 10 H 0.000089 -0.000029 -0.000172 11 H 0.000715 0.000028 -0.000104 12 F 0.000995 -0.001236 0.000800 13 C 0.393631 -0.000878 0.006289 14 C -0.035532 0.004159 -0.009354 15 H 0.007517 -0.000064 0.002314 16 H -0.008107 -0.000002 -0.000077 17 H -0.004777 -0.000017 0.000165 18 H -0.031805 0.000081 0.000773 19 H 0.571010 -0.000091 -0.000057 20 H -0.000091 0.559713 -0.031335 21 H -0.000057 -0.031335 0.581093 Mulliken charges: 1 1 C -0.636899 2 Si 1.631055 3 C -0.722327 4 C -0.137659 5 C -0.216461 6 H 0.100727 7 H 0.113206 8 H 0.104935 9 H 0.100772 10 H 0.133198 11 H 0.113618 12 F -0.507425 13 C -0.527352 14 C -0.397826 15 H 0.117124 16 H 0.122046 17 H 0.120332 18 H 0.125839 19 H 0.128127 20 H 0.118898 21 H 0.116071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401930 2 Si 1.631055 3 C -0.475511 4 C 0.068048 5 C -0.002528 12 F -0.507425 13 C -0.273386 14 C -0.038324 APT charges: 1 1 C -0.291849 2 Si 1.589980 3 C -0.290510 4 C 0.115863 5 C 0.116942 6 H -0.057693 7 H -0.039856 8 H -0.043138 9 H -0.053981 10 H -0.016240 11 H -0.003348 12 F -0.713505 13 C -0.273040 14 C 0.085194 15 H -0.014339 16 H -0.033225 17 H -0.014605 18 H -0.021492 19 H -0.022427 20 H -0.010551 21 H -0.008180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310580 2 Si 1.589980 3 C -0.310098 4 C 0.018743 5 C 0.019392 12 F -0.713505 13 C -0.316959 14 C 0.023026 Electronic spatial extent (au): = 1261.1909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1596 Y= -1.8887 Z= 0.2208 Tot= 1.9082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2669 YY= -63.2863 ZZ= -57.1673 XY= 0.8887 XZ= -0.1663 YZ= 0.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6399 YY= -4.3795 ZZ= 1.7396 XY= 0.8887 XZ= -0.1663 YZ= 0.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6350 YYY= 2.5771 ZZZ= -1.9519 XYY= 1.7877 XXY= 7.0845 XXZ= -1.6293 XZZ= -2.3409 YZZ= 6.5789 YYZ= 1.9301 XYZ= -1.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5448 YYYY= -477.0353 ZZZZ= -333.1429 XXXY= -3.2447 XXXZ= -3.0434 YYYX= -1.4162 YYYZ= 0.2199 ZZZX= 0.9682 ZZZY= -3.3487 XXYY= -232.4192 XXZZ= -211.0912 YYZZ= -123.8004 XXYZ= -2.4089 YYXZ= 1.2792 ZZXY= -1.2960 N-N= 4.865783314254D+02 E-N=-2.449459581080D+03 KE= 6.240373121272D+02 Exact polarizability: 102.739 -1.195 85.465 0.203 0.960 86.918 Approx polarizability: 131.123 -1.780 123.970 0.029 -0.079 124.095 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401281 -0.000797453 0.000581666 2 14 -0.000260325 -0.000280367 -0.000203403 3 6 -0.000490298 -0.000303698 0.000277538 4 6 0.000219653 0.000654587 -0.000182285 5 6 0.000336787 0.000441324 -0.000470929 6 1 -0.000256731 0.000191515 0.000376780 7 1 0.000285167 -0.000188479 -0.000295905 8 1 -0.000254710 0.000118826 -0.000251892 9 1 0.000159603 -0.000042600 0.000229749 10 1 0.000301194 -0.000224834 0.000041625 11 1 -0.000097386 0.000125084 -0.000062074 12 9 0.000019346 0.000036497 0.000021276 13 6 0.000400234 0.000237594 -0.000059782 14 6 -0.000210227 0.000048522 0.000089251 15 1 0.000032257 -0.000014108 -0.000024566 16 1 -0.000001270 -0.000071063 -0.000004123 17 1 0.000033676 0.000033313 0.000011184 18 1 -0.000118484 -0.000122381 0.000000934 19 1 -0.000058476 -0.000034701 0.000022619 20 1 0.000058497 0.000041778 -0.000076210 21 1 -0.000499789 0.000150644 -0.000021453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797453 RMS 0.000258823 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 486.5797729374 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000045 -0.000005 -0.000005 Rot= 1.000000 0.000013 0.000018 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) = -626.034452146 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62737745D+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= 6.63D+01 1.75D+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= 4.45D+00 2.38D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.11D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64773 -10.17170 -10.17091 -10.17079 Alpha occ. eigenvalues -- -10.16101 -10.15281 -10.15255 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16466 -0.80773 -0.76295 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62396 -0.57006 -0.51302 Alpha occ. eigenvalues -- -0.47218 -0.46859 -0.45084 -0.43876 -0.43131 Alpha occ. eigenvalues -- -0.42208 -0.41147 -0.37855 -0.37627 -0.36787 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34058 -0.33047 -0.28907 Alpha occ. eigenvalues -- -0.28334 Alpha virt. eigenvalues -- -0.00844 0.00791 0.01415 0.01735 0.02554 Alpha virt. eigenvalues -- 0.03857 0.04260 0.04941 0.05358 0.05668 Alpha virt. eigenvalues -- 0.06869 0.07187 0.07504 0.08871 0.09010 Alpha virt. eigenvalues -- 0.09895 0.10223 0.10445 0.10897 0.12177 Alpha virt. eigenvalues -- 0.12247 0.12928 0.13103 0.13629 0.14210 Alpha virt. eigenvalues -- 0.14395 0.14952 0.15253 0.16142 0.17425 Alpha virt. eigenvalues -- 0.17601 0.18205 0.19555 0.20329 0.20776 Alpha virt. eigenvalues -- 0.21189 0.21915 0.22975 0.23757 0.24744 Alpha virt. eigenvalues -- 0.25456 0.26359 0.27797 0.28763 0.29169 Alpha virt. eigenvalues -- 0.29827 0.30374 0.31744 0.33198 0.34128 Alpha virt. eigenvalues -- 0.34239 0.34818 0.35659 0.36662 0.38194 Alpha virt. eigenvalues -- 0.38779 0.39363 0.41746 0.42038 0.43330 Alpha virt. eigenvalues -- 0.44549 0.46468 0.46960 0.47250 0.48674 Alpha virt. eigenvalues -- 0.52100 0.53030 0.53819 0.54472 0.55803 Alpha virt. eigenvalues -- 0.56760 0.57602 0.59157 0.60139 0.61163 Alpha virt. eigenvalues -- 0.62020 0.62480 0.63761 0.64064 0.65546 Alpha virt. eigenvalues -- 0.66349 0.67398 0.67777 0.70191 0.71171 Alpha virt. eigenvalues -- 0.71513 0.72988 0.73695 0.74209 0.74965 Alpha virt. eigenvalues -- 0.75084 0.75325 0.77359 0.78799 0.81034 Alpha virt. eigenvalues -- 0.82272 0.84582 0.87354 0.89108 0.90723 Alpha virt. eigenvalues -- 0.91395 0.93617 0.95311 0.96962 1.01008 Alpha virt. eigenvalues -- 1.02393 1.04567 1.05746 1.07101 1.09972 Alpha virt. eigenvalues -- 1.12148 1.14532 1.17272 1.18967 1.20860 Alpha virt. eigenvalues -- 1.23250 1.23722 1.25515 1.27654 1.29245 Alpha virt. eigenvalues -- 1.30130 1.31236 1.31629 1.34055 1.38564 Alpha virt. eigenvalues -- 1.38829 1.39778 1.39977 1.41731 1.45634 Alpha virt. eigenvalues -- 1.47308 1.48573 1.49193 1.50200 1.52298 Alpha virt. eigenvalues -- 1.58058 1.66679 1.67288 1.69529 1.70844 Alpha virt. eigenvalues -- 1.72904 1.76202 1.79965 1.81814 1.83448 Alpha virt. eigenvalues -- 1.84305 1.85687 1.86207 1.88292 1.89918 Alpha virt. eigenvalues -- 1.92591 1.94748 1.96205 1.98986 2.01795 Alpha virt. eigenvalues -- 2.04192 2.07648 2.09442 2.13559 2.14769 Alpha virt. eigenvalues -- 2.16257 2.17687 2.21121 2.22210 2.23643 Alpha virt. eigenvalues -- 2.25165 2.26038 2.26553 2.28133 2.30203 Alpha virt. eigenvalues -- 2.32136 2.33024 2.35818 2.36216 2.37937 Alpha virt. eigenvalues -- 2.40369 2.41718 2.44553 2.44939 2.46937 Alpha virt. eigenvalues -- 2.52296 2.55903 2.56870 2.61298 2.64140 Alpha virt. eigenvalues -- 2.72552 2.74260 2.74726 2.77028 2.78336 Alpha virt. eigenvalues -- 2.80595 2.81583 2.82794 2.83615 2.85139 Alpha virt. eigenvalues -- 2.86591 2.89665 2.91885 2.99940 3.02691 Alpha virt. eigenvalues -- 3.11934 3.20063 3.21951 3.23044 3.25851 Alpha virt. eigenvalues -- 3.27551 3.28599 3.32039 3.34365 3.38634 Alpha virt. eigenvalues -- 3.38827 3.41070 3.44293 3.44990 3.45798 Alpha virt. eigenvalues -- 3.49108 3.51526 3.53082 3.55019 3.55951 Alpha virt. eigenvalues -- 3.56921 3.59715 3.61071 3.62643 3.63820 Alpha virt. eigenvalues -- 3.64875 3.66599 3.68766 3.74394 3.75814 Alpha virt. eigenvalues -- 3.79474 3.81428 3.86275 3.89839 3.92630 Alpha virt. eigenvalues -- 4.18862 4.19512 4.21250 4.22523 4.23427 Alpha virt. eigenvalues -- 4.27858 4.31318 4.39657 4.41823 4.42416 Alpha virt. eigenvalues -- 4.46344 5.98005 6.39857 6.43019 6.48880 Alpha virt. eigenvalues -- 9.10155 9.10420 9.22900 9.28030 9.46730 Alpha virt. eigenvalues -- 11.54137 11.68305 11.73843 23.84953 23.89954 Alpha virt. eigenvalues -- 23.96673 23.99106 24.01637 24.05163 66.89891 Alpha virt. eigenvalues -- 141.47698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566900 0.297865 0.093551 -0.120104 0.138680 -0.027667 2 Si 0.297865 11.496342 0.257965 -0.066765 -0.130280 -0.003142 3 C 0.093551 0.257965 5.708911 0.047177 -0.023068 0.011718 4 C -0.120104 -0.066765 0.047177 5.392049 0.110159 -0.037060 5 C 0.138680 -0.130280 -0.023068 0.110159 5.464456 0.412147 6 H -0.027667 -0.003142 0.011718 -0.037060 0.412147 0.606421 7 H -0.057942 0.025229 -0.015667 -0.033018 0.417637 -0.039897 8 H -0.000552 0.023730 -0.076306 0.468588 -0.076416 -0.008159 9 H 0.013382 0.002212 -0.017920 0.386870 -0.027742 -0.000991 10 H -0.010124 -0.015993 0.392711 -0.040301 0.015239 -0.000184 11 H -0.005352 -0.024275 0.395005 -0.029396 0.016601 -0.000178 12 F 0.034435 0.308595 0.027797 -0.021095 -0.021150 -0.000086 13 C -0.042811 0.287151 -0.027711 0.030143 -0.034403 -0.001342 14 C -0.020030 -0.043150 -0.017376 0.021420 0.033771 0.000579 15 H -0.002872 0.006808 -0.002681 -0.001705 -0.000373 0.000027 16 H 0.001409 -0.002566 0.000427 0.001062 -0.000646 -0.000002 17 H -0.002078 0.006433 0.000530 -0.004262 0.000553 0.000003 18 H -0.008873 -0.022804 -0.000624 -0.000482 0.000915 -0.000000 19 H 0.001360 -0.008202 -0.013209 -0.000766 -0.000735 0.000011 20 H 0.390902 -0.046079 -0.003265 0.014805 0.005598 -0.001854 21 H 0.397052 0.019308 -0.016259 0.021263 -0.085016 -0.011234 7 8 9 10 11 12 1 C -0.057942 -0.000552 0.013382 -0.010124 -0.005352 0.034435 2 Si 0.025229 0.023730 0.002212 -0.015993 -0.024275 0.308595 3 C -0.015667 -0.076306 -0.017920 0.392711 0.395005 0.027797 4 C -0.033018 0.468588 0.386870 -0.040301 -0.029396 -0.021095 5 C 0.417637 -0.076416 -0.027742 0.015239 0.016601 -0.021150 6 H -0.039897 -0.008159 -0.000991 -0.000184 -0.000178 -0.000086 7 H 0.592441 0.007962 -0.008238 0.000933 -0.000213 -0.000987 8 H 0.007962 0.600283 -0.039767 0.007476 -0.010823 -0.000142 9 H -0.008238 -0.039767 0.604824 -0.011767 -0.000569 -0.000025 10 H 0.000933 0.007476 -0.011767 0.561694 -0.030165 -0.002476 11 H -0.000213 -0.010823 -0.000569 -0.030165 0.572463 0.000762 12 F -0.000987 -0.000142 -0.000025 -0.002476 0.000762 9.230866 13 C 0.000009 -0.000999 -0.000660 -0.003016 0.007343 -0.063578 14 C -0.000449 -0.000194 -0.000058 0.003388 -0.006317 0.014819 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000145 0.000031 0.000001 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000086 0.000714 0.000979 20 H -0.008968 -0.000133 -0.000197 -0.000027 0.000028 -0.001207 21 H 0.007754 0.000593 -0.000094 -0.000172 -0.000108 0.000803 13 14 15 16 17 18 1 C -0.042811 -0.020030 -0.002872 0.001409 -0.002078 -0.008873 2 Si 0.287151 -0.043150 0.006808 -0.002566 0.006433 -0.022804 3 C -0.027711 -0.017376 -0.002681 0.000427 0.000530 -0.000624 4 C 0.030143 0.021420 -0.001705 0.001062 -0.004262 -0.000482 5 C -0.034403 0.033771 -0.000373 -0.000646 0.000553 0.000915 6 H -0.001342 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000999 -0.000194 -0.000041 -0.000010 0.000145 0.000008 9 H -0.000660 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003016 0.003388 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007343 -0.006317 0.000118 -0.000100 0.000875 -0.000056 12 F -0.063578 0.014819 -0.000053 -0.000152 -0.000047 -0.000399 13 C 5.911873 -0.213574 -0.056885 -0.007486 -0.063301 0.408378 14 C -0.213574 5.461852 0.426637 0.384249 0.430442 -0.037955 15 H -0.056885 0.426637 0.575632 -0.031016 -0.034891 -0.005495 16 H -0.007486 0.384249 -0.031016 0.579716 -0.031260 -0.007507 17 H -0.063301 0.430442 -0.034891 -0.031260 0.573519 0.007688 18 H 0.408378 -0.037955 -0.005495 -0.007507 0.007688 0.572361 19 H 0.393387 -0.035510 0.007521 -0.008091 -0.004802 -0.031834 20 H -0.000914 0.004191 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006420 -0.009327 0.002361 -0.000077 0.000157 0.000773 19 20 21 1 C 0.001360 0.390902 0.397052 2 Si -0.008202 -0.046079 0.019308 3 C -0.013209 -0.003265 -0.016259 4 C -0.000766 0.014805 0.021263 5 C -0.000735 0.005598 -0.085016 6 H 0.000011 -0.001854 -0.011234 7 H 0.000005 -0.008968 0.007754 8 H 0.000038 -0.000133 0.000593 9 H -0.000004 -0.000197 -0.000094 10 H 0.000086 -0.000027 -0.000172 11 H 0.000714 0.000028 -0.000108 12 F 0.000979 -0.001207 0.000803 13 C 0.393387 -0.000914 0.006420 14 C -0.035510 0.004191 -0.009327 15 H 0.007521 -0.000063 0.002361 16 H -0.008091 -0.000002 -0.000077 17 H -0.004802 -0.000017 0.000157 18 H -0.031834 0.000079 0.000773 19 H 0.571090 -0.000090 -0.000059 20 H -0.000090 0.559440 -0.031267 21 H -0.000059 -0.031267 0.580758 Mulliken charges: 1 1 C -0.637132 2 Si 1.631617 3 C -0.721705 4 C -0.138584 5 C -0.215926 6 H 0.100891 7 H 0.113385 8 H 0.104717 9 H 0.100706 10 H 0.132774 11 H 0.113644 12 F -0.507659 13 C -0.528026 14 C -0.397407 15 H 0.116997 16 H 0.122050 17 H 0.120277 18 H 0.125860 19 H 0.128110 20 H 0.119041 21 H 0.116370 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401720 2 Si 1.631617 3 C -0.475287 4 C 0.066839 5 C -0.001651 12 F -0.507659 13 C -0.274056 14 C -0.038083 APT charges: 1 1 C -0.291020 2 Si 1.590104 3 C -0.290910 4 C 0.116138 5 C 0.116744 6 H -0.057598 7 H -0.039438 8 H -0.043395 9 H -0.053935 10 H -0.016402 11 H -0.003281 12 F -0.713734 13 C -0.273678 14 C 0.085211 15 H -0.014511 16 H -0.033045 17 H -0.014835 18 H -0.021357 19 H -0.022428 20 H -0.010536 21 H -0.008092 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309649 2 Si 1.590104 3 C -0.310594 4 C 0.018808 5 C 0.019708 12 F -0.713734 13 C -0.317463 14 C 0.022820 Electronic spatial extent (au): = 1261.1759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1635 Y= -1.8909 Z= 0.2185 Tot= 1.9105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2176 YY= -63.3285 ZZ= -57.1694 XY= 0.9184 XZ= -0.1798 YZ= 0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6876 YY= -4.4233 ZZ= 1.7358 XY= 0.9184 XZ= -0.1798 YZ= 0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5888 YYY= 2.6039 ZZZ= -1.9546 XYY= 1.7279 XXY= 7.1324 XXZ= -1.6487 XZZ= -2.3513 YZZ= 6.5559 YYZ= 1.9263 XYZ= -1.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9489 YYYY= -477.0192 ZZZZ= -333.1898 XXXY= -3.1023 XXXZ= -3.1369 YYYX= -1.3750 YYYZ= 0.2563 ZZZX= 1.0224 ZZZY= -3.3455 XXYY= -232.5089 XXZZ= -211.0618 YYZZ= -123.8411 XXYZ= -2.4102 YYXZ= 1.2532 ZZXY= -1.3130 N-N= 4.865797729374D+02 E-N=-2.449462857573D+03 KE= 6.240375422423D+02 Exact polarizability: 102.762 -1.163 85.414 0.220 0.950 86.924 Approx polarizability: 131.204 -1.705 123.841 0.060 -0.105 124.113 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 -0.000407126 0.000788506 -0.000573125 2 14 0.000259863 0.000280580 0.000204337 3 6 0.000490517 0.000310610 -0.000281028 4 6 -0.000218864 -0.000658424 0.000181153 5 6 -0.000327143 -0.000442483 0.000472773 6 1 0.000253707 -0.000189747 -0.000382193 7 1 -0.000286011 0.000183705 0.000298819 8 1 0.000256301 -0.000115953 0.000248015 9 1 -0.000161692 0.000044733 -0.000230330 10 1 -0.000303515 0.000226097 -0.000038286 11 1 0.000097653 -0.000120413 0.000061773 12 9 -0.000019150 -0.000035882 -0.000016283 13 6 -0.000401307 -0.000236373 0.000061477 14 6 0.000210073 -0.000049051 -0.000091063 15 1 -0.000032271 0.000012207 0.000021870 16 1 0.000001366 0.000070917 0.000001903 17 1 -0.000033852 -0.000031831 -0.000014050 18 1 0.000119166 0.000120320 0.000000282 19 1 0.000058656 0.000036427 -0.000020600 20 1 -0.000058690 -0.000046451 0.000077762 21 1 0.000502320 -0.000147497 0.000016794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788506 RMS 0.000258588 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 486.5788598669 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000012 -0.000051 -0.000176 Rot= 1.000000 -0.000028 -0.000046 0.000019 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) = -626.034451159 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 0.62763470D+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= 6.63D+01 1.75D+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= 4.46D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.52D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64780 -10.17167 -10.17092 -10.17076 Alpha occ. eigenvalues -- -10.16101 -10.15290 -10.15244 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16473 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62395 -0.57003 -0.51305 Alpha occ. eigenvalues -- -0.47220 -0.46855 -0.45088 -0.43872 -0.43125 Alpha occ. eigenvalues -- -0.42213 -0.41156 -0.37850 -0.37631 -0.36802 Alpha occ. eigenvalues -- -0.35922 -0.35469 -0.34039 -0.33043 -0.28899 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01415 0.01735 0.02559 Alpha virt. eigenvalues -- 0.03856 0.04257 0.04940 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06875 0.07183 0.07505 0.08868 0.09010 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10441 0.10898 0.12178 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13108 0.13626 0.14210 Alpha virt. eigenvalues -- 0.14391 0.14946 0.15255 0.16146 0.17429 Alpha virt. eigenvalues -- 0.17592 0.18213 0.19566 0.20334 0.20779 Alpha virt. eigenvalues -- 0.21177 0.21921 0.22977 0.23773 0.24740 Alpha virt. eigenvalues -- 0.25453 0.26353 0.27776 0.28768 0.29157 Alpha virt. eigenvalues -- 0.29828 0.30369 0.31751 0.33215 0.34109 Alpha virt. eigenvalues -- 0.34227 0.34814 0.35660 0.36662 0.38188 Alpha virt. eigenvalues -- 0.38786 0.39365 0.41737 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44562 0.46478 0.46972 0.47249 0.48650 Alpha virt. eigenvalues -- 0.52128 0.53046 0.53790 0.54475 0.55802 Alpha virt. eigenvalues -- 0.56757 0.57607 0.59139 0.60150 0.61173 Alpha virt. eigenvalues -- 0.62013 0.62492 0.63748 0.64072 0.65545 Alpha virt. eigenvalues -- 0.66357 0.67405 0.67787 0.70194 0.71165 Alpha virt. eigenvalues -- 0.71539 0.72921 0.73692 0.74227 0.74974 Alpha virt. eigenvalues -- 0.75093 0.75321 0.77336 0.78804 0.81032 Alpha virt. eigenvalues -- 0.82270 0.84559 0.87344 0.89121 0.90689 Alpha virt. eigenvalues -- 0.91411 0.93612 0.95342 0.96957 1.01067 Alpha virt. eigenvalues -- 1.02400 1.04588 1.05697 1.07111 1.09981 Alpha virt. eigenvalues -- 1.12115 1.14513 1.17287 1.18951 1.20863 Alpha virt. eigenvalues -- 1.23240 1.23721 1.25525 1.27671 1.29219 Alpha virt. eigenvalues -- 1.30142 1.31245 1.31610 1.34043 1.38602 Alpha virt. eigenvalues -- 1.38860 1.39703 1.40016 1.41734 1.45643 Alpha virt. eigenvalues -- 1.47314 1.48585 1.49162 1.50194 1.52294 Alpha virt. eigenvalues -- 1.58035 1.66659 1.67310 1.69526 1.70862 Alpha virt. eigenvalues -- 1.72897 1.76193 1.79932 1.81871 1.83329 Alpha virt. eigenvalues -- 1.84383 1.85667 1.86242 1.88326 1.89859 Alpha virt. eigenvalues -- 1.92620 1.94739 1.96204 1.99018 2.01753 Alpha virt. eigenvalues -- 2.04247 2.07551 2.09441 2.13577 2.14760 Alpha virt. eigenvalues -- 2.16241 2.17677 2.21154 2.22182 2.23658 Alpha virt. eigenvalues -- 2.25230 2.26060 2.26527 2.28133 2.30201 Alpha virt. eigenvalues -- 2.32151 2.33038 2.35821 2.36242 2.37935 Alpha virt. eigenvalues -- 2.40309 2.41711 2.44584 2.44961 2.46915 Alpha virt. eigenvalues -- 2.52338 2.55793 2.56795 2.61351 2.64122 Alpha virt. eigenvalues -- 2.72542 2.74267 2.74754 2.77003 2.78297 Alpha virt. eigenvalues -- 2.80581 2.81590 2.82773 2.83646 2.85126 Alpha virt. eigenvalues -- 2.86590 2.89666 2.91871 2.99960 3.02712 Alpha virt. eigenvalues -- 3.11923 3.20026 3.21966 3.23078 3.25875 Alpha virt. eigenvalues -- 3.27572 3.28600 3.32027 3.34377 3.38595 Alpha virt. eigenvalues -- 3.38834 3.41027 3.44252 3.45050 3.45817 Alpha virt. eigenvalues -- 3.49119 3.51551 3.53048 3.55013 3.55942 Alpha virt. eigenvalues -- 3.56927 3.59722 3.61073 3.62701 3.63791 Alpha virt. eigenvalues -- 3.64832 3.66668 3.68772 3.74359 3.75807 Alpha virt. eigenvalues -- 3.79454 3.81483 3.86287 3.89835 3.92629 Alpha virt. eigenvalues -- 4.18849 4.19523 4.21256 4.22516 4.23412 Alpha virt. eigenvalues -- 4.27867 4.31316 4.39677 4.41851 4.42369 Alpha virt. eigenvalues -- 4.46314 5.98010 6.39849 6.43015 6.48875 Alpha virt. eigenvalues -- 9.10151 9.10418 9.22901 9.28028 9.46733 Alpha virt. eigenvalues -- 11.54150 11.68307 11.73863 23.84950 23.89960 Alpha virt. eigenvalues -- 23.96664 23.99103 24.01639 24.05153 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565991 0.297794 0.093052 -0.119222 0.138013 -0.026659 2 Si 0.297794 11.496537 0.258555 -0.068148 -0.129376 -0.003183 3 C 0.093052 0.258555 5.709247 0.048270 -0.023948 0.011856 4 C -0.119222 -0.068148 0.048270 5.390846 0.111416 -0.038011 5 C 0.138013 -0.129376 -0.023948 0.111416 5.463596 0.411947 6 H -0.026659 -0.003183 0.011856 -0.038011 0.411947 0.606568 7 H -0.057926 0.025271 -0.015611 -0.033577 0.417958 -0.039869 8 H -0.000647 0.023735 -0.076227 0.468145 -0.075771 -0.008218 9 H 0.013170 0.002242 -0.018714 0.387028 -0.026868 -0.000991 10 H -0.010115 -0.016132 0.392778 -0.040177 0.015296 -0.000185 11 H -0.005487 -0.024337 0.394832 -0.029095 0.016697 -0.000182 12 F 0.034553 0.308607 0.027438 -0.020839 -0.021326 -0.000085 13 C -0.042511 0.287472 -0.027572 0.029839 -0.034367 -0.001332 14 C -0.020087 -0.043506 -0.017433 0.021529 0.033781 0.000582 15 H -0.002763 0.006693 -0.002685 -0.001678 -0.000430 0.000027 16 H 0.001409 -0.002524 0.000432 0.001058 -0.000646 -0.000002 17 H -0.002152 0.006469 0.000537 -0.004303 0.000623 0.000003 18 H -0.008937 -0.022814 -0.000582 -0.000518 0.000996 -0.000000 19 H 0.001378 -0.008266 -0.013231 -0.000758 -0.000776 0.000010 20 H 0.390946 -0.046016 -0.003154 0.014699 0.005417 -0.001852 21 H 0.397427 0.019506 -0.016232 0.021228 -0.085545 -0.011196 7 8 9 10 11 12 1 C -0.057926 -0.000647 0.013170 -0.010115 -0.005487 0.034553 2 Si 0.025271 0.023735 0.002242 -0.016132 -0.024337 0.308607 3 C -0.015611 -0.076227 -0.018714 0.392778 0.394832 0.027438 4 C -0.033577 0.468145 0.387028 -0.040177 -0.029095 -0.020839 5 C 0.417958 -0.075771 -0.026868 0.015296 0.016697 -0.021326 6 H -0.039869 -0.008218 -0.000991 -0.000185 -0.000182 -0.000085 7 H 0.592537 0.007960 -0.008180 0.000930 -0.000211 -0.000988 8 H 0.007960 0.600240 -0.039811 0.007440 -0.010796 -0.000142 9 H -0.008180 -0.039811 0.604673 -0.011787 -0.000561 -0.000026 10 H 0.000930 0.007440 -0.011787 0.561482 -0.030171 -0.002439 11 H -0.000211 -0.010796 -0.000561 -0.030171 0.572462 0.000757 12 F -0.000988 -0.000142 -0.000026 -0.002439 0.000757 9.230809 13 C 0.000007 -0.000989 -0.000652 -0.003008 0.007348 -0.063547 14 C -0.000451 -0.000210 -0.000061 0.003392 -0.006303 0.014845 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000087 0.000712 0.000988 20 H -0.009015 -0.000135 -0.000194 -0.000028 0.000028 -0.001231 21 H 0.007795 0.000593 -0.000092 -0.000172 -0.000105 0.000805 13 14 15 16 17 18 1 C -0.042511 -0.020087 -0.002763 0.001409 -0.002152 -0.008937 2 Si 0.287472 -0.043506 0.006693 -0.002524 0.006469 -0.022814 3 C -0.027572 -0.017433 -0.002685 0.000432 0.000537 -0.000582 4 C 0.029839 0.021529 -0.001678 0.001058 -0.004303 -0.000518 5 C -0.034367 0.033781 -0.000430 -0.000646 0.000623 0.000996 6 H -0.001332 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000007 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000989 -0.000210 -0.000041 -0.000010 0.000147 0.000008 9 H -0.000652 -0.000061 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003008 0.003392 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007348 -0.006303 0.000118 -0.000100 0.000876 -0.000055 12 F -0.063547 0.014845 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910789 -0.213091 -0.056900 -0.007581 -0.063283 0.408128 14 C -0.213091 5.461730 0.426683 0.384203 0.430487 -0.037707 15 H -0.056900 0.426683 0.575597 -0.031033 -0.034855 -0.005480 16 H -0.007581 0.384203 -0.031033 0.579840 -0.031263 -0.007509 17 H -0.063283 0.430487 -0.034855 -0.031263 0.573363 0.007670 18 H 0.408128 -0.037707 -0.005480 -0.007509 0.007670 0.572343 19 H 0.393612 -0.035595 0.007522 -0.008098 -0.004789 -0.031821 20 H -0.000906 0.004179 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006311 -0.009324 0.002341 -0.000078 0.000161 0.000774 19 20 21 1 C 0.001378 0.390946 0.397427 2 Si -0.008266 -0.046016 0.019506 3 C -0.013231 -0.003154 -0.016232 4 C -0.000758 0.014699 0.021228 5 C -0.000776 0.005417 -0.085545 6 H 0.000010 -0.001852 -0.011196 7 H 0.000005 -0.009015 0.007795 8 H 0.000039 -0.000135 0.000593 9 H -0.000004 -0.000194 -0.000092 10 H 0.000087 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000105 12 F 0.000988 -0.001231 0.000805 13 C 0.393612 -0.000906 0.006311 14 C -0.035595 0.004179 -0.009324 15 H 0.007522 -0.000063 0.002341 16 H -0.008098 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031821 0.000080 0.000774 19 H 0.571008 -0.000090 -0.000058 20 H -0.000090 0.559644 -0.031286 21 H -0.000058 -0.031286 0.580815 Mulliken charges: 1 1 C -0.637226 2 Si 1.631419 3 C -0.721611 4 C -0.137732 5 C -0.216684 6 H 0.100772 7 H 0.113343 8 H 0.104690 9 H 0.100790 10 H 0.132888 11 H 0.113572 12 F -0.507529 13 C -0.527768 14 C -0.397644 15 H 0.117024 16 H 0.122054 17 H 0.120337 18 H 0.125854 19 H 0.128123 20 H 0.118995 21 H 0.116331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401900 2 Si 1.631419 3 C -0.475150 4 C 0.067748 5 C -0.002569 12 F -0.507529 13 C -0.273791 14 C -0.038228 APT charges: 1 1 C -0.291241 2 Si 1.590085 3 C -0.290922 4 C 0.115991 5 C 0.116892 6 H -0.057699 7 H -0.039442 8 H -0.043513 9 H -0.053923 10 H -0.016596 11 H -0.003475 12 F -0.713669 13 C -0.273355 14 C 0.085208 15 H -0.014480 16 H -0.033129 17 H -0.014694 18 H -0.021471 19 H -0.022341 20 H -0.010370 21 H -0.007856 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309467 2 Si 1.590085 3 C -0.310993 4 C 0.018555 5 C 0.019752 12 F -0.713669 13 C -0.317167 14 C 0.022904 Electronic spatial extent (au): = 1261.1839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1623 Y= -1.8904 Z= 0.2213 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2348 YY= -63.3133 ZZ= -57.1695 XY= 0.9068 XZ= -0.1829 YZ= 0.5889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6711 YY= -4.4075 ZZ= 1.7364 XY= 0.9068 XZ= -0.1829 YZ= 0.5889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5912 YYY= 2.5996 ZZZ= -1.9332 XYY= 1.7460 XXY= 7.1151 XXZ= -1.6679 XZZ= -2.3541 YZZ= 6.5568 YYZ= 1.9287 XYZ= -1.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1308 YYYY= -477.0577 ZZZZ= -333.1701 XXXY= -3.1505 XXXZ= -3.1136 YYYX= -1.3720 YYYZ= 0.2421 ZZZX= 0.9665 ZZZY= -3.3266 XXYY= -232.4763 XXZZ= -211.0960 YYZZ= -123.8123 XXYZ= -2.4032 YYXZ= 1.2650 ZZXY= -1.3191 N-N= 4.865788598669D+02 E-N=-2.449460803244D+03 KE= 6.240374185512D+02 Exact polarizability: 102.748 -1.181 85.439 0.207 0.956 86.921 Approx polarizability: 131.165 -1.740 123.899 0.042 -0.090 124.105 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 0.000180809 0.000209791 0.000281870 2 14 0.000028662 0.000041586 -0.000294486 3 6 0.000020064 0.000240144 0.000242092 4 6 -0.001199428 0.000053751 -0.001005356 5 6 0.000879128 -0.001016462 -0.001113563 6 1 -0.000172454 0.000289203 0.000490180 7 1 -0.000245498 0.000234600 0.000400087 8 1 0.000261559 -0.000040438 0.000327778 9 1 0.000288303 0.000052818 0.000501122 10 1 -0.000048741 0.000030904 -0.000004011 11 1 0.000093507 -0.000082289 0.000044194 12 9 -0.000006228 -0.000006574 0.000041198 13 6 -0.000024800 -0.000017895 0.000029937 14 6 0.000010117 -0.000014009 0.000055733 15 1 0.000004704 -0.000004768 -0.000000641 16 1 -0.000001646 0.000007674 -0.000015544 17 1 -0.000005617 0.000012336 -0.000008536 18 1 -0.000020846 -0.000022710 0.000004587 19 1 0.000035809 0.000033173 -0.000005018 20 1 -0.000145184 0.000032930 0.000039261 21 1 0.000067779 -0.000033766 -0.000010885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199428 RMS 0.000334886 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 486.5792112792 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000012 0.000051 0.000176 Rot= 1.000000 0.000028 0.000046 -0.000019 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) = -626.034451121 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63167769D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.77D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64785 -10.17181 -10.17080 -10.17073 Alpha occ. eigenvalues -- -10.16098 -10.15267 -10.15266 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16479 -0.80770 -0.76290 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62392 -0.57003 -0.51308 Alpha occ. eigenvalues -- -0.47211 -0.46866 -0.45082 -0.43866 -0.43139 Alpha occ. eigenvalues -- -0.42219 -0.41150 -0.37837 -0.37619 -0.36821 Alpha occ. eigenvalues -- -0.35921 -0.35476 -0.34036 -0.33045 -0.28892 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04938 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06874 0.07178 0.07512 0.08869 0.09003 Alpha virt. eigenvalues -- 0.09891 0.10222 0.10451 0.10898 0.12185 Alpha virt. eigenvalues -- 0.12247 0.12923 0.13103 0.13632 0.14209 Alpha virt. eigenvalues -- 0.14390 0.14935 0.15255 0.16145 0.17418 Alpha virt. eigenvalues -- 0.17600 0.18217 0.19565 0.20335 0.20777 Alpha virt. eigenvalues -- 0.21187 0.21910 0.22981 0.23759 0.24737 Alpha virt. eigenvalues -- 0.25472 0.26356 0.27781 0.28763 0.29163 Alpha virt. eigenvalues -- 0.29818 0.30385 0.31730 0.33197 0.34118 Alpha virt. eigenvalues -- 0.34250 0.34825 0.35670 0.36658 0.38206 Alpha virt. eigenvalues -- 0.38766 0.39365 0.41727 0.42021 0.43340 Alpha virt. eigenvalues -- 0.44571 0.46494 0.46931 0.47234 0.48672 Alpha virt. eigenvalues -- 0.52110 0.53033 0.53814 0.54473 0.55803 Alpha virt. eigenvalues -- 0.56761 0.57599 0.59132 0.60171 0.61161 Alpha virt. eigenvalues -- 0.62017 0.62498 0.63781 0.64069 0.65540 Alpha virt. eigenvalues -- 0.66385 0.67386 0.67769 0.70179 0.71189 Alpha virt. eigenvalues -- 0.71507 0.73007 0.73698 0.74201 0.74955 Alpha virt. eigenvalues -- 0.75108 0.75289 0.77368 0.78781 0.81008 Alpha virt. eigenvalues -- 0.82264 0.84558 0.87343 0.89129 0.90720 Alpha virt. eigenvalues -- 0.91377 0.93570 0.95350 0.96957 1.01187 Alpha virt. eigenvalues -- 1.02390 1.04562 1.05741 1.07041 1.09984 Alpha virt. eigenvalues -- 1.12127 1.14559 1.17279 1.18967 1.20850 Alpha virt. eigenvalues -- 1.23270 1.23720 1.25493 1.27677 1.29236 Alpha virt. eigenvalues -- 1.30069 1.31271 1.31627 1.34063 1.38555 Alpha virt. eigenvalues -- 1.38814 1.39783 1.39955 1.41707 1.45635 Alpha virt. eigenvalues -- 1.47296 1.48571 1.49217 1.50203 1.52311 Alpha virt. eigenvalues -- 1.58025 1.66663 1.67322 1.69507 1.70851 Alpha virt. eigenvalues -- 1.72898 1.76229 1.79942 1.81814 1.83333 Alpha virt. eigenvalues -- 1.84418 1.85611 1.86231 1.88288 1.89861 Alpha virt. eigenvalues -- 1.92632 1.94759 1.96209 1.98999 2.01790 Alpha virt. eigenvalues -- 2.04183 2.07711 2.09483 2.13564 2.14766 Alpha virt. eigenvalues -- 2.16206 2.17676 2.21116 2.22236 2.23665 Alpha virt. eigenvalues -- 2.25190 2.26034 2.26566 2.28128 2.30199 Alpha virt. eigenvalues -- 2.32132 2.33030 2.35869 2.36184 2.37931 Alpha virt. eigenvalues -- 2.40399 2.41746 2.44445 2.44914 2.47007 Alpha virt. eigenvalues -- 2.52159 2.55846 2.56909 2.61360 2.64123 Alpha virt. eigenvalues -- 2.72549 2.74201 2.74769 2.77051 2.78329 Alpha virt. eigenvalues -- 2.80625 2.81580 2.82763 2.83690 2.85126 Alpha virt. eigenvalues -- 2.86562 2.89611 2.91941 2.99938 3.02780 Alpha virt. eigenvalues -- 3.11913 3.19970 3.22003 3.23077 3.25807 Alpha virt. eigenvalues -- 3.27569 3.28668 3.32007 3.34376 3.38629 Alpha virt. eigenvalues -- 3.38827 3.41061 3.44273 3.44996 3.45801 Alpha virt. eigenvalues -- 3.49134 3.51545 3.53081 3.55045 3.55833 Alpha virt. eigenvalues -- 3.56965 3.59751 3.61081 3.62637 3.63897 Alpha virt. eigenvalues -- 3.64891 3.66540 3.68738 3.74358 3.75891 Alpha virt. eigenvalues -- 3.79402 3.81491 3.86315 3.89817 3.92631 Alpha virt. eigenvalues -- 4.18879 4.19479 4.21269 4.22517 4.23415 Alpha virt. eigenvalues -- 4.27906 4.31297 4.39624 4.41776 4.42506 Alpha virt. eigenvalues -- 4.46294 5.98016 6.39844 6.43017 6.48865 Alpha virt. eigenvalues -- 9.10146 9.10410 9.22902 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54142 11.68300 11.73876 23.84948 23.89968 Alpha virt. eigenvalues -- 23.96678 23.99111 24.01633 24.05151 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565535 0.298270 0.093114 -0.120056 0.140408 -0.027770 2 Si 0.298270 11.496099 0.258752 -0.066318 -0.131349 -0.003113 3 C 0.093114 0.258752 5.711172 0.044365 -0.022873 0.011616 4 C -0.120056 -0.066318 0.044365 5.395307 0.108580 -0.036773 5 C 0.140408 -0.131349 -0.022873 0.108580 5.465436 0.412322 6 H -0.027770 -0.003113 0.011616 -0.036773 0.412322 0.606145 7 H -0.058962 0.025348 -0.015497 -0.032284 0.417474 -0.039845 8 H -0.000910 0.023494 -0.075431 0.468669 -0.076516 -0.008150 9 H 0.013578 0.002156 -0.017285 0.386180 -0.028060 -0.000989 10 H -0.010137 -0.016257 0.392547 -0.039919 0.015352 -0.000182 11 H -0.005337 -0.024208 0.394917 -0.029643 0.016692 -0.000179 12 F 0.034344 0.308818 0.027503 -0.021158 -0.020857 -0.000085 13 C -0.043042 0.287328 -0.027830 0.030104 -0.033846 -0.001355 14 C -0.020005 -0.043357 -0.017572 0.021537 0.033648 0.000585 15 H -0.002703 0.006709 -0.002716 -0.001675 -0.000430 0.000027 16 H 0.001405 -0.002540 0.000433 0.001057 -0.000639 -0.000002 17 H -0.002154 0.006455 0.000556 -0.004262 0.000576 0.000003 18 H -0.008914 -0.022812 -0.000543 -0.000528 0.000945 -0.000000 19 H 0.001390 -0.008265 -0.013308 -0.000711 -0.000772 0.000010 20 H 0.390996 -0.046051 -0.003207 0.014604 0.005726 -0.001838 21 H 0.397744 0.019586 -0.016288 0.021448 -0.086094 -0.011279 7 8 9 10 11 12 1 C -0.058962 -0.000910 0.013578 -0.010137 -0.005337 0.034344 2 Si 0.025348 0.023494 0.002156 -0.016257 -0.024208 0.308818 3 C -0.015497 -0.075431 -0.017285 0.392547 0.394917 0.027503 4 C -0.032284 0.468669 0.386180 -0.039919 -0.029643 -0.021158 5 C 0.417474 -0.076516 -0.028060 0.015352 0.016692 -0.020857 6 H -0.039845 -0.008150 -0.000989 -0.000182 -0.000179 -0.000085 7 H 0.592685 0.007940 -0.008240 0.000915 -0.000212 -0.001000 8 H 0.007940 0.599887 -0.039825 0.007387 -0.010789 -0.000139 9 H -0.008240 -0.039825 0.605091 -0.011716 -0.000583 -0.000024 10 H 0.000915 0.007387 -0.011716 0.561318 -0.030135 -0.002432 11 H -0.000212 -0.010789 -0.000583 -0.030135 0.572500 0.000768 12 F -0.001000 -0.000139 -0.000024 -0.002432 0.000768 9.230652 13 C -0.000004 -0.000979 -0.000668 -0.003035 0.007325 -0.063578 14 C -0.000447 -0.000212 -0.000054 0.003399 -0.006285 0.014819 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000143 0.000030 -0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000006 0.000038 -0.000004 0.000088 0.000716 0.000986 20 H -0.009018 -0.000132 -0.000197 -0.000027 0.000028 -0.001211 21 H 0.007865 0.000601 -0.000097 -0.000172 -0.000107 0.000799 13 14 15 16 17 18 1 C -0.043042 -0.020005 -0.002703 0.001405 -0.002154 -0.008914 2 Si 0.287328 -0.043357 0.006709 -0.002540 0.006455 -0.022812 3 C -0.027830 -0.017572 -0.002716 0.000433 0.000556 -0.000543 4 C 0.030104 0.021537 -0.001675 0.001057 -0.004262 -0.000528 5 C -0.033846 0.033648 -0.000430 -0.000639 0.000576 0.000945 6 H -0.001355 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000004 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000212 -0.000040 -0.000009 0.000143 0.000008 9 H -0.000668 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003035 0.003399 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007325 -0.006285 0.000119 -0.000101 0.000877 -0.000055 12 F -0.063578 0.014819 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.910740 -0.212916 -0.056987 -0.007567 -0.063247 0.408243 14 C -0.212916 5.461518 0.426800 0.384172 0.430408 -0.037814 15 H -0.056987 0.426800 0.575431 -0.031021 -0.034841 -0.005475 16 H -0.007567 0.384172 -0.031021 0.579886 -0.031275 -0.007509 17 H -0.063247 0.430408 -0.034841 -0.031275 0.573469 0.007675 18 H 0.408243 -0.037814 -0.005475 -0.007509 0.007675 0.572328 19 H 0.393406 -0.035447 0.007516 -0.008100 -0.004790 -0.031818 20 H -0.000886 0.004171 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006398 -0.009356 0.002333 -0.000077 0.000162 0.000772 19 20 21 1 C 0.001390 0.390996 0.397744 2 Si -0.008265 -0.046051 0.019586 3 C -0.013308 -0.003207 -0.016288 4 C -0.000711 0.014604 0.021448 5 C -0.000772 0.005726 -0.086094 6 H 0.000010 -0.001838 -0.011279 7 H 0.000006 -0.009018 0.007865 8 H 0.000038 -0.000132 0.000601 9 H -0.000004 -0.000197 -0.000097 10 H 0.000088 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000986 -0.001211 0.000799 13 C 0.393406 -0.000886 0.006398 14 C -0.035447 0.004171 -0.009356 15 H 0.007516 -0.000065 0.002333 16 H -0.008100 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000162 18 H -0.031818 0.000080 0.000772 19 H 0.571092 -0.000091 -0.000057 20 H -0.000091 0.559508 -0.031317 21 H -0.000057 -0.031317 0.581033 Mulliken charges: 1 1 C -0.636794 2 Si 1.631255 3 C -0.722424 4 C -0.138524 5 C -0.215725 6 H 0.100854 7 H 0.113255 8 H 0.104965 9 H 0.100700 10 H 0.133083 11 H 0.113692 12 F -0.507558 13 C -0.527604 14 C -0.397592 15 H 0.117096 16 H 0.122041 17 H 0.120272 18 H 0.125844 19 H 0.128114 20 H 0.118946 21 H 0.116105 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401744 2 Si 1.631255 3 C -0.475650 4 C 0.067141 5 C -0.001616 12 F -0.507558 13 C -0.273647 14 C -0.038183 APT charges: 1 1 C -0.291625 2 Si 1.589997 3 C -0.290496 4 C 0.116006 5 C 0.116791 6 H -0.057589 7 H -0.039850 8 H -0.043020 9 H -0.053988 10 H -0.016049 11 H -0.003155 12 F -0.713569 13 C -0.273361 14 C 0.085198 15 H -0.014370 16 H -0.033142 17 H -0.014746 18 H -0.021378 19 H -0.022515 20 H -0.010718 21 H -0.008422 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310765 2 Si 1.589997 3 C -0.309700 4 C 0.018998 5 C 0.019352 12 F -0.713569 13 C -0.317254 14 C 0.022941 Electronic spatial extent (au): = 1261.1831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1609 Y= -1.8891 Z= 0.2180 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2500 YY= -63.3016 ZZ= -57.1671 XY= 0.9005 XZ= -0.1632 YZ= 0.5777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6562 YY= -4.3954 ZZ= 1.7391 XY= 0.9005 XZ= -0.1632 YZ= 0.5777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6341 YYY= 2.5817 ZZZ= -1.9732 XYY= 1.7692 XXY= 7.1022 XXZ= -1.6099 XZZ= -2.3382 YZZ= 6.5780 YYZ= 1.9279 XYZ= -1.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3685 YYYY= -476.9976 ZZZZ= -333.1608 XXXY= -3.1955 XXXZ= -3.0664 YYYX= -1.4184 YYYZ= 0.2336 ZZZX= 1.0239 ZZZY= -3.3681 XXYY= -232.4528 XXZZ= -211.0579 YYZZ= -123.8291 XXYZ= -2.4163 YYXZ= 1.2676 ZZXY= -1.2893 N-N= 4.865792112792D+02 E-N=-2.449461544369D+03 KE= 6.240374233005D+02 Exact polarizability: 102.754 -1.178 85.441 0.216 0.955 86.921 Approx polarizability: 131.163 -1.745 123.911 0.047 -0.093 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184126 -0.000211547 -0.000278808 2 14 -0.000029220 -0.000041345 0.000296052 3 6 -0.000022295 -0.000235437 -0.000243488 4 6 0.001207207 -0.000064997 0.000997799 5 6 -0.000861195 0.001018091 0.001120499 6 1 0.000165475 -0.000285599 -0.000497477 7 1 0.000240276 -0.000242929 -0.000396715 8 1 -0.000259792 0.000046919 -0.000332251 9 1 -0.000297076 -0.000048803 -0.000498083 10 1 0.000048519 -0.000027129 0.000005759 11 1 -0.000093713 0.000086707 -0.000044889 12 9 0.000006484 0.000007058 -0.000036182 13 6 0.000024851 0.000018165 -0.000028809 14 6 -0.000010267 0.000013841 -0.000057610 15 1 -0.000004655 0.000002847 -0.000001973 16 1 0.000001621 -0.000007780 0.000013345 17 1 0.000005499 -0.000010877 0.000005623 18 1 0.000020981 0.000021152 -0.000002549 19 1 -0.000035830 -0.000031329 0.000006825 20 1 0.000144864 -0.000037169 -0.000037080 21 1 -0.000067609 0.000030164 0.000010012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207207 RMS 0.000334836 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 486.5815133945 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000089 0.000042 -0.000016 Rot= 1.000000 -0.000026 0.000004 -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) = -626.034451057 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 0.63020014D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.82D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.27D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10958 -24.64780 -10.17180 -10.17093 -10.17074 Alpha occ. eigenvalues -- -10.16097 -10.15275 -10.15250 -5.27955 -3.64035 Alpha occ. eigenvalues -- -3.63682 -3.63615 -1.16474 -0.80776 -0.76291 Alpha occ. eigenvalues -- -0.71196 -0.65122 -0.62392 -0.57014 -0.51301 Alpha occ. eigenvalues -- -0.47218 -0.46861 -0.45084 -0.43866 -0.43142 Alpha occ. eigenvalues -- -0.42214 -0.41167 -0.37835 -0.37619 -0.36800 Alpha occ. eigenvalues -- -0.35921 -0.35444 -0.34071 -0.33063 -0.28891 Alpha occ. eigenvalues -- -0.28332 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01412 0.01737 0.02559 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04940 0.05358 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07183 0.07512 0.08865 0.09010 Alpha virt. eigenvalues -- 0.09888 0.10224 0.10451 0.10899 0.12178 Alpha virt. eigenvalues -- 0.12241 0.12925 0.13104 0.13632 0.14208 Alpha virt. eigenvalues -- 0.14397 0.14937 0.15253 0.16149 0.17419 Alpha virt. eigenvalues -- 0.17597 0.18220 0.19571 0.20333 0.20781 Alpha virt. eigenvalues -- 0.21177 0.21920 0.22985 0.23765 0.24752 Alpha virt. eigenvalues -- 0.25457 0.26349 0.27751 0.28762 0.29159 Alpha virt. eigenvalues -- 0.29826 0.30389 0.31737 0.33193 0.34110 Alpha virt. eigenvalues -- 0.34241 0.34811 0.35663 0.36662 0.38211 Alpha virt. eigenvalues -- 0.38771 0.39355 0.41729 0.42032 0.43355 Alpha virt. eigenvalues -- 0.44586 0.46495 0.46951 0.47243 0.48667 Alpha virt. eigenvalues -- 0.52119 0.53043 0.53798 0.54471 0.55814 Alpha virt. eigenvalues -- 0.56748 0.57599 0.59133 0.60143 0.61166 Alpha virt. eigenvalues -- 0.62010 0.62494 0.63757 0.64080 0.65535 Alpha virt. eigenvalues -- 0.66351 0.67387 0.67778 0.70169 0.71179 Alpha virt. eigenvalues -- 0.71527 0.72969 0.73695 0.74221 0.74976 Alpha virt. eigenvalues -- 0.75104 0.75320 0.77362 0.78798 0.81028 Alpha virt. eigenvalues -- 0.82270 0.84551 0.87341 0.89108 0.90707 Alpha virt. eigenvalues -- 0.91411 0.93624 0.95354 0.96841 1.01194 Alpha virt. eigenvalues -- 1.02391 1.04506 1.05743 1.07128 1.09978 Alpha virt. eigenvalues -- 1.12158 1.14538 1.17286 1.18968 1.20866 Alpha virt. eigenvalues -- 1.23265 1.23715 1.25521 1.27672 1.29229 Alpha virt. eigenvalues -- 1.30073 1.31237 1.31620 1.34015 1.38604 Alpha virt. eigenvalues -- 1.38816 1.39724 1.40005 1.41721 1.45671 Alpha virt. eigenvalues -- 1.47308 1.48577 1.49186 1.50194 1.52297 Alpha virt. eigenvalues -- 1.58024 1.66664 1.67317 1.69530 1.70860 Alpha virt. eigenvalues -- 1.72900 1.76246 1.79936 1.81855 1.83346 Alpha virt. eigenvalues -- 1.84472 1.85634 1.86201 1.88292 1.89844 Alpha virt. eigenvalues -- 1.92612 1.94756 1.96212 1.99018 2.01818 Alpha virt. eigenvalues -- 2.04223 2.07574 2.09427 2.13592 2.14774 Alpha virt. eigenvalues -- 2.16227 2.17678 2.21140 2.22208 2.23673 Alpha virt. eigenvalues -- 2.25233 2.26090 2.26567 2.28110 2.30162 Alpha virt. eigenvalues -- 2.32120 2.33008 2.35825 2.36213 2.37931 Alpha virt. eigenvalues -- 2.40357 2.41710 2.44541 2.44935 2.47010 Alpha virt. eigenvalues -- 2.52304 2.55836 2.56695 2.61389 2.64107 Alpha virt. eigenvalues -- 2.72545 2.74227 2.74802 2.77024 2.78333 Alpha virt. eigenvalues -- 2.80627 2.81601 2.82809 2.83665 2.85147 Alpha virt. eigenvalues -- 2.86569 2.89531 2.91924 2.99936 3.02898 Alpha virt. eigenvalues -- 3.11860 3.19902 3.21969 3.23099 3.25824 Alpha virt. eigenvalues -- 3.27470 3.28701 3.31993 3.34317 3.38621 Alpha virt. eigenvalues -- 3.38827 3.41036 3.44238 3.45059 3.45853 Alpha virt. eigenvalues -- 3.49123 3.51516 3.53050 3.55050 3.55933 Alpha virt. eigenvalues -- 3.56940 3.59753 3.61040 3.62714 3.63818 Alpha virt. eigenvalues -- 3.64841 3.66629 3.68773 3.74326 3.75826 Alpha virt. eigenvalues -- 3.79429 3.81517 3.86306 3.89876 3.92559 Alpha virt. eigenvalues -- 4.18870 4.19506 4.21253 4.22515 4.23409 Alpha virt. eigenvalues -- 4.27952 4.31312 4.39522 4.41856 4.42448 Alpha virt. eigenvalues -- 4.46430 5.97997 6.39848 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22905 9.28034 9.46736 Alpha virt. eigenvalues -- 11.54133 11.68301 11.73856 23.84956 23.89963 Alpha virt. eigenvalues -- 23.96671 23.99118 24.01641 24.05166 66.89882 Alpha virt. eigenvalues -- 141.47689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566512 0.297517 0.092882 -0.119573 0.139937 -0.027094 2 Si 0.297517 11.496407 0.258093 -0.066535 -0.129638 -0.003178 3 C 0.092882 0.258093 5.710833 0.046392 -0.022637 0.011919 4 C -0.119573 -0.066535 0.046392 5.394552 0.106673 -0.037350 5 C 0.139937 -0.129638 -0.022637 0.106673 5.465122 0.411657 6 H -0.027094 -0.003178 0.011919 -0.037350 0.411657 0.606503 7 H -0.059327 0.025158 -0.015600 -0.032177 0.418182 -0.039859 8 H -0.000922 0.023397 -0.076655 0.468611 -0.075010 -0.008137 9 H 0.013484 0.002178 -0.017993 0.386119 -0.027218 -0.001004 10 H -0.010130 -0.016145 0.392536 -0.040201 0.015478 -0.000186 11 H -0.005366 -0.024137 0.395030 -0.029475 0.016584 -0.000180 12 F 0.034387 0.308605 0.027579 -0.021011 -0.021026 -0.000085 13 C -0.042972 0.287388 -0.027738 0.030140 -0.034171 -0.001350 14 C -0.019969 -0.043456 -0.017356 0.021409 0.033643 0.000583 15 H -0.002710 0.006698 -0.002674 -0.001698 -0.000435 0.000027 16 H 0.001402 -0.002532 0.000430 0.001062 -0.000642 -0.000002 17 H -0.002160 0.006469 0.000525 -0.004267 0.000603 0.000003 18 H -0.008931 -0.022819 -0.000575 -0.000514 0.000990 -0.000000 19 H 0.001398 -0.008265 -0.013261 -0.000750 -0.000784 0.000011 20 H 0.391217 -0.045936 -0.003145 0.014558 0.005369 -0.001837 21 H 0.397475 0.019638 -0.016312 0.021620 -0.086138 -0.011275 7 8 9 10 11 12 1 C -0.059327 -0.000922 0.013484 -0.010130 -0.005366 0.034387 2 Si 0.025158 0.023397 0.002178 -0.016145 -0.024137 0.308605 3 C -0.015600 -0.076655 -0.017993 0.392536 0.395030 0.027579 4 C -0.032177 0.468611 0.386119 -0.040201 -0.029475 -0.021011 5 C 0.418182 -0.075010 -0.027218 0.015478 0.016584 -0.021026 6 H -0.039859 -0.008137 -0.001004 -0.000186 -0.000180 -0.000085 7 H 0.592315 0.007850 -0.008156 0.000915 -0.000206 -0.000999 8 H 0.007850 0.599835 -0.039825 0.007459 -0.010812 -0.000140 9 H -0.008156 -0.039825 0.605019 -0.011796 -0.000559 -0.000025 10 H 0.000915 0.007459 -0.011796 0.561512 -0.030098 -0.002438 11 H -0.000206 -0.010812 -0.000559 -0.030098 0.572386 0.000756 12 F -0.000999 -0.000140 -0.000025 -0.002438 0.000756 9.230747 13 C -0.000001 -0.000995 -0.000660 -0.003017 0.007292 -0.063591 14 C -0.000446 -0.000175 -0.000057 0.003399 -0.006316 0.014855 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000006 0.000039 -0.000004 0.000087 0.000717 0.000989 20 H -0.009029 -0.000128 -0.000195 -0.000027 0.000027 -0.001213 21 H 0.007877 0.000586 -0.000097 -0.000173 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042972 -0.019969 -0.002710 0.001402 -0.002160 -0.008931 2 Si 0.287388 -0.043456 0.006698 -0.002532 0.006469 -0.022819 3 C -0.027738 -0.017356 -0.002674 0.000430 0.000525 -0.000575 4 C 0.030140 0.021409 -0.001698 0.001062 -0.004267 -0.000514 5 C -0.034171 0.033643 -0.000435 -0.000642 0.000603 0.000990 6 H -0.001350 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000001 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000995 -0.000175 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003017 0.003399 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007292 -0.006316 0.000118 -0.000100 0.000875 -0.000055 12 F -0.063591 0.014855 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910880 -0.213206 -0.056966 -0.007550 -0.063245 0.408181 14 C -0.213206 5.461912 0.426759 0.384168 0.430399 -0.037756 15 H -0.056966 0.426759 0.575471 -0.031022 -0.034854 -0.005476 16 H -0.007550 0.384168 -0.031022 0.579870 -0.031282 -0.007511 17 H -0.063245 0.430399 -0.034854 -0.031282 0.573521 0.007674 18 H 0.408181 -0.037756 -0.005476 -0.007511 0.007674 0.572353 19 H 0.393537 -0.035552 0.007520 -0.008099 -0.004790 -0.031822 20 H -0.000931 0.004176 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006413 -0.009372 0.002339 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001398 0.391217 0.397475 2 Si -0.008265 -0.045936 0.019638 3 C -0.013261 -0.003145 -0.016312 4 C -0.000750 0.014558 0.021620 5 C -0.000784 0.005369 -0.086138 6 H 0.000011 -0.001837 -0.011275 7 H 0.000006 -0.009029 0.007877 8 H 0.000039 -0.000128 0.000586 9 H -0.000004 -0.000195 -0.000097 10 H 0.000087 -0.000027 -0.000173 11 H 0.000717 0.000027 -0.000105 12 F 0.000989 -0.001213 0.000799 13 C 0.393537 -0.000931 0.006413 14 C -0.035552 0.004176 -0.009372 15 H 0.007520 -0.000064 0.002339 16 H -0.008099 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031822 0.000080 0.000771 19 H 0.571074 -0.000091 -0.000058 20 H -0.000091 0.559426 -0.031242 21 H -0.000058 -0.031242 0.581019 Mulliken charges: 1 1 C -0.637055 2 Si 1.631091 3 C -0.722270 4 C -0.137584 5 C -0.216539 6 H 0.100835 7 H 0.113477 8 H 0.104919 9 H 0.100752 10 H 0.132903 11 H 0.113623 12 F -0.507540 13 C -0.527438 14 C -0.397641 15 H 0.117084 16 H 0.122048 17 H 0.120249 18 H 0.125832 19 H 0.128099 20 H 0.119005 21 H 0.116150 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401900 2 Si 1.631091 3 C -0.475744 4 C 0.068087 5 C -0.002227 12 F -0.507540 13 C -0.273507 14 C -0.038260 APT charges: 1 1 C -0.291459 2 Si 1.589745 3 C -0.290772 4 C 0.116075 5 C 0.116867 6 H -0.057579 7 H -0.039335 8 H -0.042991 9 H -0.053871 10 H -0.016470 11 H -0.003354 12 F -0.713659 13 C -0.273404 14 C 0.085218 15 H -0.014407 16 H -0.033151 17 H -0.014765 18 H -0.021425 19 H -0.022458 20 H -0.010566 21 H -0.008240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310265 2 Si 1.589745 3 C -0.310597 4 C 0.019213 5 C 0.019953 12 F -0.713659 13 C -0.317287 14 C 0.022896 Electronic spatial extent (au): = 1261.1504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -1.8899 Z= 0.2202 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2459 YY= -63.2983 ZZ= -57.1745 XY= 0.9111 XZ= -0.1654 YZ= 0.6004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6603 YY= -4.3921 ZZ= 1.7318 XY= 0.9111 XZ= -0.1654 YZ= 0.6004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6142 YYY= 2.5761 ZZZ= -1.9488 XYY= 1.7666 XXY= 7.1343 XXZ= -1.6179 XZZ= -2.3400 YZZ= 6.5631 YYZ= 1.9162 XYZ= -0.9945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3198 YYYY= -477.0111 ZZZZ= -333.2431 XXXY= -3.1147 XXXZ= -3.0327 YYYX= -1.3949 YYYZ= 0.2686 ZZZX= 0.9945 ZZZY= -3.3562 XXYY= -232.4598 XXZZ= -211.0324 YYZZ= -123.8046 XXYZ= -2.3742 YYXZ= 1.2479 ZZXY= -1.3192 N-N= 4.865815133945D+02 E-N=-2.449466963733D+03 KE= 6.240377355033D+02 Exact polarizability: 102.763 -1.182 85.445 0.218 0.967 86.911 Approx polarizability: 131.196 -1.751 123.924 0.061 -0.064 124.072 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 -0.000200346 -0.000301863 -0.000212001 2 14 0.000071267 -0.000069174 -0.000026641 3 6 0.000107444 0.000394006 0.000241763 4 6 -0.000514074 0.000097260 -0.001441553 5 6 -0.000345739 0.000264047 0.001271313 6 1 0.000069446 -0.000030294 -0.000037505 7 1 0.000225937 -0.000331819 -0.000625419 8 1 0.000404311 0.000029542 0.000696757 9 1 0.000102436 -0.000027887 0.000110045 10 1 -0.000106614 0.000033894 -0.000084249 11 1 0.000162674 -0.000081205 0.000000689 12 9 -0.000003208 0.000036089 0.000012530 13 6 -0.000000616 0.000010178 -0.000009066 14 6 -0.000013626 -0.000009297 -0.000000350 15 1 0.000002003 -0.000001451 -0.000002511 16 1 -0.000001920 0.000006102 0.000005587 17 1 0.000010090 0.000008099 -0.000000068 18 1 -0.000008264 -0.000008864 0.000001426 19 1 -0.000006011 -0.000000545 0.000002651 20 1 0.000140103 -0.000083196 0.000016404 21 1 -0.000095297 0.000066377 0.000080197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441553 RMS 0.000306121 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 486.5765646923 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000089 -0.000042 0.000016 Rot= 1.000000 0.000026 -0.000004 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) = -626.034451017 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 0.62927479D+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= 6.63D+01 1.75D+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= 4.45D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.88D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10970 -24.64784 -10.17167 -10.17079 -10.17075 Alpha occ. eigenvalues -- -10.16102 -10.15281 -10.15260 -5.27966 -3.64047 Alpha occ. eigenvalues -- -3.63694 -3.63627 -1.16477 -0.80763 -0.76293 Alpha occ. eigenvalues -- -0.71202 -0.65128 -0.62396 -0.56992 -0.51312 Alpha occ. eigenvalues -- -0.47214 -0.46860 -0.45086 -0.43872 -0.43123 Alpha occ. eigenvalues -- -0.42217 -0.41138 -0.37851 -0.37631 -0.36824 Alpha occ. eigenvalues -- -0.35922 -0.35499 -0.34013 -0.33016 -0.28900 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01416 0.01734 0.02558 Alpha virt. eigenvalues -- 0.03855 0.04259 0.04938 0.05364 0.05666 Alpha virt. eigenvalues -- 0.06876 0.07179 0.07505 0.08872 0.09003 Alpha virt. eigenvalues -- 0.09895 0.10221 0.10441 0.10896 0.12184 Alpha virt. eigenvalues -- 0.12258 0.12926 0.13106 0.13626 0.14211 Alpha virt. eigenvalues -- 0.14384 0.14945 0.15258 0.16142 0.17428 Alpha virt. eigenvalues -- 0.17595 0.18210 0.19559 0.20337 0.20775 Alpha virt. eigenvalues -- 0.21187 0.21911 0.22974 0.23766 0.24724 Alpha virt. eigenvalues -- 0.25470 0.26361 0.27804 0.28769 0.29160 Alpha virt. eigenvalues -- 0.29820 0.30365 0.31745 0.33217 0.34118 Alpha virt. eigenvalues -- 0.34236 0.34827 0.35667 0.36657 0.38183 Alpha virt. eigenvalues -- 0.38781 0.39376 0.41736 0.42013 0.43320 Alpha virt. eigenvalues -- 0.44547 0.46476 0.46950 0.47241 0.48656 Alpha virt. eigenvalues -- 0.52118 0.53036 0.53805 0.54476 0.55792 Alpha virt. eigenvalues -- 0.56771 0.57607 0.59138 0.60179 0.61168 Alpha virt. eigenvalues -- 0.62020 0.62496 0.63774 0.64060 0.65550 Alpha virt. eigenvalues -- 0.66392 0.67404 0.67777 0.70205 0.71175 Alpha virt. eigenvalues -- 0.71517 0.72959 0.73695 0.74206 0.74953 Alpha virt. eigenvalues -- 0.75097 0.75286 0.77340 0.78787 0.81011 Alpha virt. eigenvalues -- 0.82263 0.84566 0.87347 0.89138 0.90703 Alpha virt. eigenvalues -- 0.91377 0.93560 0.95335 0.97073 1.01058 Alpha virt. eigenvalues -- 1.02398 1.04649 1.05696 1.07029 1.09988 Alpha virt. eigenvalues -- 1.12081 1.14536 1.17279 1.18950 1.20846 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25496 1.27676 1.29225 Alpha virt. eigenvalues -- 1.30138 1.31278 1.31617 1.34091 1.38561 Alpha virt. eigenvalues -- 1.38852 1.39759 1.39967 1.41720 1.45607 Alpha virt. eigenvalues -- 1.47301 1.48578 1.49193 1.50203 1.52308 Alpha virt. eigenvalues -- 1.58035 1.66658 1.67316 1.69504 1.70853 Alpha virt. eigenvalues -- 1.72895 1.76176 1.79938 1.81831 1.83317 Alpha virt. eigenvalues -- 1.84333 1.85640 1.86276 1.88319 1.89887 Alpha virt. eigenvalues -- 1.92640 1.94744 1.96202 1.99000 2.01729 Alpha virt. eigenvalues -- 2.04203 2.07704 2.09485 2.13550 2.14750 Alpha virt. eigenvalues -- 2.16218 2.17675 2.21130 2.22207 2.23649 Alpha virt. eigenvalues -- 2.25180 2.26010 2.26528 2.28149 2.30234 Alpha virt. eigenvalues -- 2.32163 2.33062 2.35864 2.36212 2.37934 Alpha virt. eigenvalues -- 2.40354 2.41746 2.44489 2.44938 2.46916 Alpha virt. eigenvalues -- 2.52192 2.55800 2.57016 2.61325 2.64138 Alpha virt. eigenvalues -- 2.72547 2.74228 2.74729 2.77034 2.78296 Alpha virt. eigenvalues -- 2.80579 2.81571 2.82729 2.83668 2.85109 Alpha virt. eigenvalues -- 2.86586 2.89746 2.91893 2.99962 3.02596 Alpha virt. eigenvalues -- 3.11973 3.20088 3.22002 3.23057 3.25859 Alpha virt. eigenvalues -- 3.27674 3.28559 3.32041 3.34434 3.38594 Alpha virt. eigenvalues -- 3.38837 3.41051 3.44279 3.44985 3.45761 Alpha virt. eigenvalues -- 3.49131 3.51580 3.53080 3.55010 3.55831 Alpha virt. eigenvalues -- 3.56967 3.59718 3.61111 3.62624 3.63869 Alpha virt. eigenvalues -- 3.64880 3.66578 3.68734 3.74391 3.75874 Alpha virt. eigenvalues -- 3.79428 3.81457 3.86296 3.89776 3.92702 Alpha virt. eigenvalues -- 4.18855 4.19495 4.21272 4.22518 4.23418 Alpha virt. eigenvalues -- 4.27820 4.31308 4.39789 4.41737 4.42433 Alpha virt. eigenvalues -- 4.46200 5.98029 6.39845 6.43015 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10413 9.22898 9.28029 9.46732 Alpha virt. eigenvalues -- 11.54159 11.68306 11.73882 23.84942 23.89964 Alpha virt. eigenvalues -- 23.96671 23.99094 24.01631 24.05143 66.89882 Alpha virt. eigenvalues -- 141.47725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565026 0.298559 0.093291 -0.119727 0.138460 -0.027339 2 Si 0.298559 11.496257 0.259220 -0.067944 -0.131118 -0.003121 3 C 0.093291 0.259220 5.709604 0.046242 -0.024222 0.011553 4 C -0.119727 -0.067944 0.046242 5.391574 0.113412 -0.037434 5 C 0.138460 -0.131118 -0.024222 0.113412 5.463926 0.412625 6 H -0.027339 -0.003121 0.011553 -0.037434 0.412625 0.606209 7 H -0.057557 0.025467 -0.015501 -0.033700 0.417237 -0.039854 8 H -0.000628 0.023838 -0.075010 0.468205 -0.077303 -0.008231 9 H 0.013264 0.002219 -0.018007 0.387097 -0.027706 -0.000976 10 H -0.010120 -0.016241 0.392780 -0.039884 0.015162 -0.000180 11 H -0.005458 -0.024410 0.394726 -0.029271 0.016808 -0.000181 12 F 0.034511 0.308823 0.027365 -0.020989 -0.021157 -0.000085 13 C -0.042582 0.287411 -0.027659 0.029789 -0.034028 -0.001337 14 C -0.020126 -0.043415 -0.017653 0.021666 0.033786 0.000584 15 H -0.002756 0.006704 -0.002727 -0.001655 -0.000425 0.000027 16 H 0.001412 -0.002532 0.000436 0.001053 -0.000643 -0.000002 17 H -0.002146 0.006454 0.000568 -0.004297 0.000596 0.000003 18 H -0.008919 -0.022807 -0.000549 -0.000531 0.000951 -0.000000 19 H 0.001370 -0.008267 -0.013279 -0.000719 -0.000764 0.000010 20 H 0.390726 -0.046133 -0.003216 0.014744 0.005776 -0.001853 21 H 0.397695 0.019459 -0.016204 0.021049 -0.085502 -0.011199 7 8 9 10 11 12 1 C -0.057557 -0.000628 0.013264 -0.010120 -0.005458 0.034511 2 Si 0.025467 0.023838 0.002219 -0.016241 -0.024410 0.308823 3 C -0.015501 -0.075010 -0.018007 0.392780 0.394726 0.027365 4 C -0.033700 0.468205 0.387097 -0.039884 -0.029271 -0.020989 5 C 0.417237 -0.077303 -0.027706 0.015162 0.016808 -0.021157 6 H -0.039854 -0.008231 -0.000976 -0.000180 -0.000181 -0.000085 7 H 0.592914 0.008052 -0.008264 0.000931 -0.000218 -0.000989 8 H 0.008052 0.600297 -0.039811 0.007367 -0.010772 -0.000141 9 H -0.008264 -0.039811 0.604745 -0.011708 -0.000584 -0.000025 10 H 0.000931 0.007367 -0.011708 0.561288 -0.030207 -0.002432 11 H -0.000218 -0.010772 -0.000584 -0.030207 0.572576 0.000768 12 F -0.000989 -0.000141 -0.000025 -0.002432 0.000768 9.230712 13 C 0.000004 -0.000972 -0.000659 -0.003025 0.007380 -0.063533 14 C -0.000453 -0.000247 -0.000058 0.003391 -0.006272 0.014809 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000088 0.000712 0.000985 20 H -0.009004 -0.000138 -0.000196 -0.000029 0.000029 -0.001229 21 H 0.007784 0.000609 -0.000092 -0.000171 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.042582 -0.020126 -0.002756 0.001412 -0.002146 -0.008919 2 Si 0.287411 -0.043415 0.006704 -0.002532 0.006454 -0.022807 3 C -0.027659 -0.017653 -0.002727 0.000436 0.000568 -0.000549 4 C 0.029789 0.021666 -0.001655 0.001053 -0.004297 -0.000531 5 C -0.034028 0.033786 -0.000425 -0.000643 0.000596 0.000951 6 H -0.001337 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000972 -0.000247 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000659 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003025 0.003391 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007380 -0.006272 0.000118 -0.000101 0.000878 -0.000055 12 F -0.063533 0.014809 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.910633 -0.212790 -0.056921 -0.007599 -0.063285 0.408191 14 C -0.212790 5.461335 0.426724 0.384208 0.430496 -0.037764 15 H -0.056921 0.426724 0.575557 -0.031033 -0.034842 -0.005480 16 H -0.007599 0.384208 -0.031033 0.579857 -0.031256 -0.007508 17 H -0.063285 0.430496 -0.034842 -0.031256 0.573311 0.007671 18 H 0.408191 -0.037764 -0.005480 -0.007508 0.007671 0.572318 19 H 0.393483 -0.035490 0.007518 -0.008098 -0.004789 -0.031817 20 H -0.000861 0.004174 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006294 -0.009309 0.002335 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001370 0.390726 0.397695 2 Si -0.008267 -0.046133 0.019459 3 C -0.013279 -0.003216 -0.016204 4 C -0.000719 0.014744 0.021049 5 C -0.000764 0.005776 -0.085502 6 H 0.000010 -0.001853 -0.011199 7 H 0.000005 -0.009004 0.007784 8 H 0.000038 -0.000138 0.000609 9 H -0.000004 -0.000196 -0.000092 10 H 0.000088 -0.000029 -0.000171 11 H 0.000712 0.000029 -0.000108 12 F 0.000985 -0.001229 0.000804 13 C 0.393483 -0.000861 0.006294 14 C -0.035490 0.004174 -0.009309 15 H 0.007518 -0.000063 0.002335 16 H -0.008098 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031817 0.000079 0.000775 19 H 0.571026 -0.000090 -0.000058 20 H -0.000090 0.559727 -0.031361 21 H -0.000058 -0.031361 0.580831 Mulliken charges: 1 1 C -0.636955 2 Si 1.631577 3 C -0.721758 4 C -0.138679 5 C -0.215872 6 H 0.100781 7 H 0.113125 8 H 0.104745 9 H 0.100729 10 H 0.133068 11 H 0.113642 12 F -0.507547 13 C -0.527931 14 C -0.397594 15 H 0.117037 16 H 0.122047 17 H 0.120360 18 H 0.125866 19 H 0.128138 20 H 0.118936 21 H 0.116285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401735 2 Si 1.631577 3 C -0.475048 4 C 0.066795 5 C -0.001967 12 F -0.507547 13 C -0.273927 14 C -0.038150 APT charges: 1 1 C -0.291403 2 Si 1.590337 3 C -0.290642 4 C 0.115910 5 C 0.116810 6 H -0.057714 7 H -0.039950 8 H -0.043532 9 H -0.054045 10 H -0.016176 11 H -0.003274 12 F -0.713578 13 C -0.273311 14 C 0.085187 15 H -0.014443 16 H -0.033120 17 H -0.014675 18 H -0.021424 19 H -0.022398 20 H -0.010520 21 H -0.008039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309962 2 Si 1.590337 3 C -0.310092 4 C 0.018333 5 C 0.019146 12 F -0.713578 13 C -0.317133 14 C 0.022949 Electronic spatial extent (au): = 1261.2165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1629 Y= -1.8897 Z= 0.2192 Tot= 1.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2387 YY= -63.3168 ZZ= -57.1620 XY= 0.8961 XZ= -0.1806 YZ= 0.5662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6671 YY= -4.4110 ZZ= 1.7439 XY= 0.8961 XZ= -0.1806 YZ= 0.5662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6103 YYY= 2.6057 ZZZ= -1.9575 XYY= 1.7485 XXY= 7.0824 XXZ= -1.6598 XZZ= -2.3520 YZZ= 6.5715 YYZ= 1.9404 XYZ= -1.0375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1758 YYYY= -477.0464 ZZZZ= -333.0880 XXXY= -3.2338 XXXZ= -3.1469 YYYX= -1.3953 YYYZ= 0.2070 ZZZX= 0.9960 ZZZY= -3.3386 XXYY= -232.4690 XXZZ= -211.1198 YYZZ= -123.8364 XXYZ= -2.4456 YYXZ= 1.2850 ZZXY= -1.2899 N-N= 4.865765646923D+02 E-N=-2.449455397762D+03 KE= 6.240371102339D+02 Exact polarizability: 102.738 -1.176 85.435 0.205 0.944 86.932 Approx polarizability: 131.131 -1.733 123.887 0.029 -0.119 124.138 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 0.000198579 0.000299292 0.000214179 2 14 -0.000071632 0.000069310 0.000028345 3 6 -0.000109177 -0.000389216 -0.000243102 4 6 0.000508863 -0.000120269 0.001435974 5 6 0.000358854 -0.000248520 -0.001266563 6 1 -0.000070168 0.000028166 0.000035751 7 1 -0.000233311 0.000318953 0.000630026 8 1 -0.000398105 -0.000013271 -0.000703588 9 1 -0.000104313 0.000030933 -0.000110589 10 1 0.000106255 -0.000030312 0.000086173 11 1 -0.000162836 0.000085934 -0.000001182 12 9 0.000003430 -0.000035693 -0.000007534 13 6 0.000000776 -0.000009940 0.000010240 14 6 0.000013473 0.000009120 -0.000001508 15 1 -0.000001950 -0.000000465 -0.000000137 16 1 0.000001879 -0.000006193 -0.000007793 17 1 -0.000010198 -0.000006645 -0.000002828 18 1 0.000008401 0.000007320 0.000000620 19 1 0.000005979 0.000002417 -0.000000891 20 1 -0.000140325 0.000078885 -0.000014359 21 1 0.000095525 -0.000069807 -0.000081235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435974 RMS 0.000305470 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 486.5759741095 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000019 -0.000190 0.000022 Rot= 1.000000 -0.000000 -0.000002 -0.000029 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) = -626.034449761 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62865209D+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= 6.63D+01 1.75D+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= 4.45D+00 2.82D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.09D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.23D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10969 -24.64787 -10.17172 -10.17084 -10.17068 Alpha occ. eigenvalues -- -10.16113 -10.15277 -10.15255 -5.27966 -3.64046 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16481 -0.80768 -0.76298 Alpha occ. eigenvalues -- -0.71197 -0.65127 -0.62421 -0.57001 -0.51310 Alpha occ. eigenvalues -- -0.47214 -0.46859 -0.45062 -0.43844 -0.43134 Alpha occ. eigenvalues -- -0.42230 -0.41153 -0.37884 -0.37636 -0.36816 Alpha occ. eigenvalues -- -0.35897 -0.35467 -0.34034 -0.33044 -0.28897 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00793 0.01410 0.01738 0.02561 Alpha virt. eigenvalues -- 0.03852 0.04261 0.04936 0.05365 0.05670 Alpha virt. eigenvalues -- 0.06880 0.07182 0.07513 0.08868 0.09007 Alpha virt. eigenvalues -- 0.09891 0.10226 0.10449 0.10898 0.12183 Alpha virt. eigenvalues -- 0.12251 0.12920 0.13103 0.13630 0.14205 Alpha virt. eigenvalues -- 0.14388 0.14941 0.15255 0.16146 0.17418 Alpha virt. eigenvalues -- 0.17556 0.18216 0.19567 0.20341 0.20787 Alpha virt. eigenvalues -- 0.21182 0.21949 0.22999 0.23805 0.24744 Alpha virt. eigenvalues -- 0.25466 0.26350 0.27774 0.28754 0.29157 Alpha virt. eigenvalues -- 0.29826 0.30375 0.31742 0.33197 0.34115 Alpha virt. eigenvalues -- 0.34228 0.34809 0.35667 0.36664 0.38197 Alpha virt. eigenvalues -- 0.38778 0.39378 0.41728 0.42034 0.43347 Alpha virt. eigenvalues -- 0.44570 0.46459 0.46955 0.47252 0.48666 Alpha virt. eigenvalues -- 0.52121 0.53062 0.53801 0.54502 0.55806 Alpha virt. eigenvalues -- 0.56754 0.57612 0.59152 0.60163 0.61159 Alpha virt. eigenvalues -- 0.62006 0.62505 0.63770 0.64076 0.65580 Alpha virt. eigenvalues -- 0.66368 0.67397 0.67795 0.70182 0.71187 Alpha virt. eigenvalues -- 0.71530 0.72976 0.73731 0.74231 0.74968 Alpha virt. eigenvalues -- 0.75097 0.75318 0.77344 0.78781 0.81018 Alpha virt. eigenvalues -- 0.82268 0.84543 0.87340 0.89127 0.90609 Alpha virt. eigenvalues -- 0.91378 0.93556 0.95338 0.96954 1.01119 Alpha virt. eigenvalues -- 1.02387 1.04583 1.05756 1.07095 1.09985 Alpha virt. eigenvalues -- 1.12113 1.14537 1.17251 1.19026 1.20868 Alpha virt. eigenvalues -- 1.23272 1.23728 1.25533 1.27674 1.29243 Alpha virt. eigenvalues -- 1.30071 1.31247 1.31642 1.34052 1.38598 Alpha virt. eigenvalues -- 1.38851 1.39740 1.39987 1.41721 1.45655 Alpha virt. eigenvalues -- 1.47474 1.48618 1.49195 1.50203 1.52306 Alpha virt. eigenvalues -- 1.58038 1.66635 1.67293 1.69500 1.70926 Alpha virt. eigenvalues -- 1.72919 1.76235 1.79928 1.81876 1.83505 Alpha virt. eigenvalues -- 1.84402 1.85714 1.86260 1.88320 1.89839 Alpha virt. eigenvalues -- 1.92627 1.94829 1.96307 1.98971 2.01768 Alpha virt. eigenvalues -- 2.04193 2.07639 2.09462 2.13517 2.14733 Alpha virt. eigenvalues -- 2.16206 2.17512 2.21130 2.22217 2.23649 Alpha virt. eigenvalues -- 2.25196 2.26051 2.26576 2.28120 2.30254 Alpha virt. eigenvalues -- 2.32195 2.33033 2.35849 2.36265 2.38024 Alpha virt. eigenvalues -- 2.40353 2.41722 2.44618 2.45014 2.47076 Alpha virt. eigenvalues -- 2.52341 2.55868 2.56866 2.61373 2.64044 Alpha virt. eigenvalues -- 2.72699 2.74228 2.74775 2.77020 2.78304 Alpha virt. eigenvalues -- 2.80652 2.81592 2.82779 2.83727 2.85070 Alpha virt. eigenvalues -- 2.86588 2.89637 2.91898 2.99959 3.02767 Alpha virt. eigenvalues -- 3.11948 3.19985 3.21968 3.23105 3.25823 Alpha virt. eigenvalues -- 3.27564 3.28631 3.32053 3.34354 3.38454 Alpha virt. eigenvalues -- 3.38653 3.40918 3.44190 3.44987 3.45785 Alpha virt. eigenvalues -- 3.49129 3.51479 3.53053 3.55051 3.55881 Alpha virt. eigenvalues -- 3.56959 3.59738 3.61085 3.62667 3.63848 Alpha virt. eigenvalues -- 3.64863 3.66588 3.68756 3.74366 3.75848 Alpha virt. eigenvalues -- 3.79420 3.81484 3.86274 3.89839 3.92631 Alpha virt. eigenvalues -- 4.18893 4.19549 4.21276 4.22463 4.23289 Alpha virt. eigenvalues -- 4.27899 4.31320 4.39740 4.41933 4.42555 Alpha virt. eigenvalues -- 4.46284 5.98016 6.39842 6.43012 6.48866 Alpha virt. eigenvalues -- 9.10146 9.10409 9.22898 9.28029 9.46731 Alpha virt. eigenvalues -- 11.54146 11.68313 11.73864 23.84951 23.89960 Alpha virt. eigenvalues -- 23.96679 23.99114 24.01712 24.05157 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565964 0.298579 0.092803 -0.119479 0.138921 -0.027206 2 Si 0.298579 11.494672 0.259322 -0.067328 -0.129927 -0.003152 3 C 0.092803 0.259322 5.710386 0.046406 -0.023842 0.011730 4 C -0.119479 -0.067328 0.046406 5.392936 0.110154 -0.037356 5 C 0.138921 -0.129927 -0.023842 0.110154 5.464496 0.412110 6 H -0.027206 -0.003152 0.011730 -0.037356 0.412110 0.606356 7 H -0.058445 0.025295 -0.015593 -0.032902 0.417735 -0.039864 8 H -0.000757 0.023682 -0.075889 0.468490 -0.076244 -0.008183 9 H 0.013340 0.002186 -0.017922 0.386523 -0.027409 -0.000990 10 H -0.010082 -0.016126 0.392518 -0.040001 0.015243 -0.000183 11 H -0.005463 -0.024333 0.394978 -0.029494 0.016801 -0.000181 12 F 0.034380 0.309045 0.027398 -0.021014 -0.021097 -0.000085 13 C -0.042506 0.287723 -0.027386 0.029671 -0.034489 -0.001344 14 C -0.020349 -0.043011 -0.017931 0.021815 0.033852 0.000584 15 H -0.002745 0.006327 -0.002605 -0.001670 -0.000347 0.000026 16 H 0.001413 -0.002563 0.000458 0.001038 -0.000636 -0.000002 17 H -0.002077 0.006184 0.000448 -0.004184 0.000610 0.000003 18 H -0.008952 -0.022879 -0.000560 -0.000520 0.000990 -0.000000 19 H 0.001401 -0.008436 -0.013274 -0.000722 -0.000759 0.000010 20 H 0.390927 -0.046002 -0.003143 0.014629 0.005542 -0.001845 21 H 0.397658 0.019395 -0.016296 0.021355 -0.085755 -0.011238 7 8 9 10 11 12 1 C -0.058445 -0.000757 0.013340 -0.010082 -0.005463 0.034380 2 Si 0.025295 0.023682 0.002186 -0.016126 -0.024333 0.309045 3 C -0.015593 -0.075889 -0.017922 0.392518 0.394978 0.027398 4 C -0.032902 0.468490 0.386523 -0.040001 -0.029494 -0.021014 5 C 0.417735 -0.076244 -0.027409 0.015243 0.016801 -0.021097 6 H -0.039864 -0.008183 -0.000990 -0.000183 -0.000181 -0.000085 7 H 0.592646 0.007953 -0.008212 0.000926 -0.000212 -0.000995 8 H 0.007953 0.600069 -0.039823 0.007413 -0.010783 -0.000141 9 H -0.008212 -0.039823 0.604907 -0.011759 -0.000574 -0.000025 10 H 0.000926 0.007413 -0.011759 0.561454 -0.030104 -0.002428 11 H -0.000212 -0.010783 -0.000574 -0.030104 0.572362 0.000760 12 F -0.000995 -0.000141 -0.000025 -0.002428 0.000760 9.230541 13 C 0.000011 -0.000979 -0.000663 -0.003039 0.007303 -0.063485 14 C -0.000451 -0.000243 -0.000054 0.003385 -0.006228 0.014793 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000151 17 H 0.000006 0.000147 0.000030 0.000001 0.000867 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000088 0.000716 0.000986 20 H -0.009018 -0.000133 -0.000195 -0.000029 0.000028 -0.001214 21 H 0.007828 0.000597 -0.000094 -0.000172 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042506 -0.020349 -0.002745 0.001413 -0.002077 -0.008952 2 Si 0.287723 -0.043011 0.006327 -0.002563 0.006184 -0.022879 3 C -0.027386 -0.017931 -0.002605 0.000458 0.000448 -0.000560 4 C 0.029671 0.021815 -0.001670 0.001038 -0.004184 -0.000520 5 C -0.034489 0.033852 -0.000347 -0.000636 0.000610 0.000990 6 H -0.001344 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000979 -0.000243 -0.000040 -0.000009 0.000147 0.000008 9 H -0.000663 -0.000054 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003039 0.003385 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007303 -0.006228 0.000118 -0.000101 0.000867 -0.000055 12 F -0.063485 0.014793 -0.000051 -0.000151 -0.000046 -0.000398 13 C 5.911026 -0.214934 -0.056658 -0.007323 -0.062944 0.408267 14 C -0.214934 5.463625 0.427045 0.384273 0.430680 -0.037800 15 H -0.056658 0.427045 0.575585 -0.031266 -0.035205 -0.005459 16 H -0.007323 0.384273 -0.031266 0.579897 -0.031501 -0.007491 17 H -0.062944 0.430680 -0.035205 -0.031501 0.573535 0.007652 18 H 0.408267 -0.037800 -0.005459 -0.007491 0.007652 0.572202 19 H 0.393644 -0.035545 0.007498 -0.008078 -0.004775 -0.031784 20 H -0.000936 0.004183 -0.000062 -0.000002 -0.000017 0.000080 21 H 0.006359 -0.009270 0.002308 -0.000078 0.000161 0.000775 19 20 21 1 C 0.001401 0.390927 0.397658 2 Si -0.008436 -0.046002 0.019395 3 C -0.013274 -0.003143 -0.016296 4 C -0.000722 0.014629 0.021355 5 C -0.000759 0.005542 -0.085755 6 H 0.000010 -0.001845 -0.011238 7 H 0.000005 -0.009018 0.007828 8 H 0.000039 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000094 10 H 0.000088 -0.000029 -0.000172 11 H 0.000716 0.000028 -0.000105 12 F 0.000986 -0.001214 0.000799 13 C 0.393644 -0.000936 0.006359 14 C -0.035545 0.004183 -0.009270 15 H 0.007498 -0.000062 0.002308 16 H -0.008078 -0.000002 -0.000078 17 H -0.004775 -0.000017 0.000161 18 H -0.031784 0.000080 0.000775 19 H 0.570909 -0.000090 -0.000058 20 H -0.000090 0.559603 -0.031264 21 H -0.000058 -0.031264 0.580735 Mulliken charges: 1 1 C -0.637324 2 Si 1.631347 3 C -0.722006 4 C -0.138346 5 C -0.215949 6 H 0.100809 7 H 0.113273 8 H 0.104827 9 H 0.100734 10 H 0.132973 11 H 0.113699 12 F -0.507572 13 C -0.527318 14 C -0.398420 15 H 0.117226 16 H 0.122119 17 H 0.120426 18 H 0.125957 19 H 0.128227 20 H 0.118958 21 H 0.116361 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402006 2 Si 1.631347 3 C -0.475333 4 C 0.067214 5 C -0.001866 12 F -0.507572 13 C -0.273134 14 C -0.038650 APT charges: 1 1 C -0.291450 2 Si 1.590307 3 C -0.290692 4 C 0.116004 5 C 0.116861 6 H -0.057660 7 H -0.039689 8 H -0.043277 9 H -0.053972 10 H -0.016286 11 H -0.003240 12 F -0.713582 13 C -0.273353 14 C 0.086005 15 H -0.015027 16 H -0.033887 17 H -0.015320 18 H -0.021075 19 H -0.022081 20 H -0.010531 21 H -0.008055 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310036 2 Si 1.590307 3 C -0.310218 4 C 0.018755 5 C 0.019511 12 F -0.713582 13 C -0.316508 14 C 0.021770 Electronic spatial extent (au): = 1261.2612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1612 Y= -1.8913 Z= 0.2199 Tot= 1.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2538 YY= -63.2748 ZZ= -57.1794 XY= 0.9123 XZ= -0.1733 YZ= 0.5800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6489 YY= -4.3721 ZZ= 1.7233 XY= 0.9123 XZ= -0.1733 YZ= 0.5800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5305 YYY= 2.5051 ZZZ= -1.9569 XYY= 1.6746 XXY= 7.0938 XXZ= -1.6387 XZZ= -2.3355 YZZ= 6.5887 YYZ= 1.9408 XYZ= -1.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6956 YYYY= -476.8316 ZZZZ= -333.1889 XXXY= -3.2117 XXXZ= -3.0811 YYYX= -1.1678 YYYZ= 0.2079 ZZZX= 1.0119 ZZZY= -3.3353 XXYY= -232.2608 XXZZ= -211.0911 YYZZ= -123.8424 XXYZ= -2.4316 YYXZ= 1.2345 ZZXY= -1.3489 N-N= 4.865759741095D+02 E-N=-2.449453888548D+03 KE= 6.240375072013D+02 Exact polarizability: 102.744 -1.174 85.451 0.211 0.955 86.915 Approx polarizability: 131.151 -1.740 123.923 0.044 -0.093 124.085 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 0.000023591 -0.000012550 -0.000034777 2 14 0.000097732 -0.000049782 0.000002245 3 6 0.000009735 -0.000025900 0.000084244 4 6 0.000008313 0.000014297 0.000052568 5 6 0.000015300 0.000024125 -0.000037027 6 1 -0.000015321 -0.000003635 0.000007231 7 1 0.000000378 0.000001136 -0.000004225 8 1 -0.000010427 0.000000974 -0.000017839 9 1 -0.000006890 0.000003739 -0.000007353 10 1 -0.000029927 -0.000023422 -0.000052922 11 1 0.000008267 0.000051555 -0.000047809 12 9 -0.000021267 -0.000007730 0.000004845 13 6 -0.000007629 -0.000045654 0.000002183 14 6 -0.000336628 -0.002025732 0.000175183 15 1 0.000272248 0.000681624 0.000210284 16 1 -0.000178492 0.000716179 -0.000059818 17 1 0.000259213 0.000640949 -0.000330352 18 1 -0.000024716 0.000025982 -0.000025695 19 1 -0.000024000 0.000032667 0.000024931 20 1 -0.000014150 -0.000025120 0.000025681 21 1 -0.000025332 0.000026298 0.000028421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025732 RMS 0.000308960 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 486.5821210670 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000019 0.000190 -0.000022 Rot= 1.000000 0.000000 0.000002 0.000029 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) = -626.034449812 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 0.63085016D+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= 6.63D+01 1.75D+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= 4.46D+00 2.19D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.07D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.51D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.14D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10959 -24.64777 -10.17175 -10.17087 -10.17083 Alpha occ. eigenvalues -- -10.16086 -10.15279 -10.15256 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16471 -0.80771 -0.76286 Alpha occ. eigenvalues -- -0.71200 -0.65123 -0.62366 -0.57006 -0.51302 Alpha occ. eigenvalues -- -0.47217 -0.46862 -0.45107 -0.43894 -0.43130 Alpha occ. eigenvalues -- -0.42202 -0.41153 -0.37820 -0.37596 -0.36807 Alpha occ. eigenvalues -- -0.35945 -0.35477 -0.34042 -0.33045 -0.28893 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00788 0.01419 0.01733 0.02556 Alpha virt. eigenvalues -- 0.03858 0.04257 0.04942 0.05357 0.05666 Alpha virt. eigenvalues -- 0.06869 0.07179 0.07504 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10219 0.10443 0.10898 0.12180 Alpha virt. eigenvalues -- 0.12247 0.12930 0.13108 0.13628 0.14214 Alpha virt. eigenvalues -- 0.14394 0.14940 0.15256 0.16145 0.17428 Alpha virt. eigenvalues -- 0.17636 0.18214 0.19564 0.20329 0.20769 Alpha virt. eigenvalues -- 0.21182 0.21881 0.22960 0.23726 0.24733 Alpha virt. eigenvalues -- 0.25460 0.26359 0.27781 0.28777 0.29163 Alpha virt. eigenvalues -- 0.29821 0.30379 0.31740 0.33214 0.34112 Alpha virt. eigenvalues -- 0.34249 0.34830 0.35663 0.36656 0.38198 Alpha virt. eigenvalues -- 0.38774 0.39353 0.41736 0.42012 0.43327 Alpha virt. eigenvalues -- 0.44563 0.46511 0.46947 0.47232 0.48657 Alpha virt. eigenvalues -- 0.52116 0.53017 0.53802 0.54445 0.55799 Alpha virt. eigenvalues -- 0.56764 0.57593 0.59121 0.60159 0.61176 Alpha virt. eigenvalues -- 0.62025 0.62485 0.63760 0.64065 0.65506 Alpha virt. eigenvalues -- 0.66375 0.67395 0.67761 0.70192 0.71169 Alpha virt. eigenvalues -- 0.71517 0.72951 0.73655 0.74199 0.74963 Alpha virt. eigenvalues -- 0.75105 0.75289 0.77358 0.78804 0.81022 Alpha virt. eigenvalues -- 0.82265 0.84574 0.87348 0.89123 0.90796 Alpha virt. eigenvalues -- 0.91412 0.93632 0.95353 0.96960 1.01135 Alpha virt. eigenvalues -- 1.02403 1.04566 1.05681 1.07060 1.09980 Alpha virt. eigenvalues -- 1.12125 1.14536 1.17315 1.18892 1.20843 Alpha virt. eigenvalues -- 1.23240 1.23713 1.25483 1.27675 1.29212 Alpha virt. eigenvalues -- 1.30139 1.31269 1.31596 1.34055 1.38571 Alpha virt. eigenvalues -- 1.38817 1.39741 1.39984 1.41719 1.45621 Alpha virt. eigenvalues -- 1.47136 1.48543 1.49184 1.50195 1.52299 Alpha virt. eigenvalues -- 1.58022 1.66683 1.67341 1.69534 1.70788 Alpha virt. eigenvalues -- 1.72889 1.76185 1.79947 1.81796 1.83156 Alpha virt. eigenvalues -- 1.84404 1.85564 1.86229 1.88294 1.89884 Alpha virt. eigenvalues -- 1.92620 1.94663 1.96142 1.99046 2.01781 Alpha virt. eigenvalues -- 2.04234 2.07638 2.09455 2.13622 2.14791 Alpha virt. eigenvalues -- 2.16238 2.17837 2.21139 2.22201 2.23674 Alpha virt. eigenvalues -- 2.25224 2.26043 2.26514 2.28137 2.30137 Alpha virt. eigenvalues -- 2.32078 2.33043 2.35834 2.36164 2.37836 Alpha virt. eigenvalues -- 2.40360 2.41733 2.44375 2.44876 2.46853 Alpha virt. eigenvalues -- 2.52163 2.55781 2.56840 2.61338 2.64201 Alpha virt. eigenvalues -- 2.72383 2.74245 2.74755 2.77033 2.78323 Alpha virt. eigenvalues -- 2.80553 2.81581 2.82759 2.83610 2.85185 Alpha virt. eigenvalues -- 2.86563 2.89638 2.91914 2.99940 3.02726 Alpha virt. eigenvalues -- 3.11882 3.20011 3.22002 3.23056 3.25864 Alpha virt. eigenvalues -- 3.27584 3.28631 3.31978 3.34398 3.38727 Alpha virt. eigenvalues -- 3.39053 3.41169 3.44337 3.45059 3.45838 Alpha virt. eigenvalues -- 3.49123 3.51624 3.53071 3.55013 3.55885 Alpha virt. eigenvalues -- 3.56942 3.59732 3.61064 3.62669 3.63839 Alpha virt. eigenvalues -- 3.64856 3.66617 3.68750 3.74350 3.75848 Alpha virt. eigenvalues -- 3.79435 3.81489 3.86327 3.89814 3.92628 Alpha virt. eigenvalues -- 4.18831 4.19455 4.21246 4.22561 4.23535 Alpha virt. eigenvalues -- 4.27876 4.31302 4.39557 4.41673 4.42369 Alpha virt. eigenvalues -- 4.46303 5.98010 6.39851 6.43020 6.48874 Alpha virt. eigenvalues -- 9.10151 9.10419 9.22905 9.28034 9.46736 Alpha virt. eigenvalues -- 11.54146 11.68295 11.73874 23.84948 23.89968 Alpha virt. eigenvalues -- 23.96663 23.99099 24.01555 24.05154 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565547 0.297464 0.093354 -0.119779 0.139512 -0.027226 2 Si 0.297464 11.498023 0.257981 -0.067146 -0.130811 -0.003148 3 C 0.093354 0.257981 5.710003 0.046258 -0.022979 0.011739 4 C -0.119779 -0.067146 0.046258 5.393094 0.109889 -0.037420 5 C 0.139512 -0.130811 -0.022979 0.109889 5.464452 0.412170 6 H -0.027226 -0.003148 0.011739 -0.037420 0.412170 0.606359 7 H -0.058445 0.025326 -0.015511 -0.032964 0.417703 -0.039849 8 H -0.000800 0.023548 -0.075772 0.468332 -0.076049 -0.008185 9 H 0.013406 0.002211 -0.018078 0.386693 -0.027510 -0.000990 10 H -0.010169 -0.016261 0.392811 -0.040098 0.015402 -0.000183 11 H -0.005359 -0.024215 0.394768 -0.029236 0.016588 -0.000180 12 F 0.034520 0.308378 0.027544 -0.020982 -0.021087 -0.000085 13 C -0.043049 0.287056 -0.028010 0.030267 -0.033721 -0.001343 14 C -0.019737 -0.043859 -0.017073 0.021254 0.033575 0.000583 15 H -0.002724 0.007083 -0.002795 -0.001683 -0.000513 0.000027 16 H 0.001400 -0.002499 0.000407 0.001077 -0.000649 -0.000002 17 H -0.002228 0.006748 0.000641 -0.004379 0.000588 0.000003 18 H -0.008897 -0.022744 -0.000566 -0.000525 0.000950 -0.000000 19 H 0.001366 -0.008092 -0.013264 -0.000748 -0.000789 0.000011 20 H 0.391014 -0.046066 -0.003218 0.014671 0.005609 -0.001845 21 H 0.397514 0.019699 -0.016221 0.021316 -0.085887 -0.011236 7 8 9 10 11 12 1 C -0.058445 -0.000800 0.013406 -0.010169 -0.005359 0.034520 2 Si 0.025326 0.023548 0.002211 -0.016261 -0.024215 0.308378 3 C -0.015511 -0.075772 -0.018078 0.392811 0.394768 0.027544 4 C -0.032964 0.468332 0.386693 -0.040098 -0.029236 -0.020982 5 C 0.417703 -0.076049 -0.027510 0.015402 0.016588 -0.021087 6 H -0.039849 -0.008185 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592579 0.007947 -0.008207 0.000919 -0.000212 -0.000993 8 H 0.007947 0.600059 -0.039812 0.007414 -0.010801 -0.000140 9 H -0.008207 -0.039812 0.604860 -0.011744 -0.000570 -0.000025 10 H 0.000919 0.007414 -0.011744 0.561347 -0.030202 -0.002442 11 H -0.000212 -0.010801 -0.000570 -0.030202 0.572603 0.000764 12 F -0.000993 -0.000140 -0.000025 -0.002442 0.000764 9.230919 13 C -0.000007 -0.000988 -0.000657 -0.003004 0.007368 -0.063636 14 C -0.000448 -0.000179 -0.000060 0.003405 -0.006360 0.014871 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000155 17 H 0.000007 0.000143 0.000031 -0.000001 0.000887 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000087 0.000712 0.000988 20 H -0.009016 -0.000133 -0.000195 -0.000027 0.000028 -0.001229 21 H 0.007832 0.000597 -0.000095 -0.000171 -0.000108 0.000805 13 14 15 16 17 18 1 C -0.043049 -0.019737 -0.002724 0.001400 -0.002228 -0.008897 2 Si 0.287056 -0.043859 0.007083 -0.002499 0.006748 -0.022744 3 C -0.028010 -0.017073 -0.002795 0.000407 0.000641 -0.000566 4 C 0.030267 0.021254 -0.001683 0.001077 -0.004379 -0.000525 5 C -0.033721 0.033575 -0.000513 -0.000649 0.000588 0.000950 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.000988 -0.000179 -0.000040 -0.000009 0.000143 0.000008 9 H -0.000657 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003004 0.003405 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007368 -0.006360 0.000119 -0.000100 0.000887 -0.000055 12 F -0.063636 0.014871 -0.000053 -0.000155 -0.000049 -0.000396 13 C 5.910532 -0.211044 -0.057239 -0.007816 -0.063592 0.408102 14 C -0.211044 5.459618 0.426429 0.384082 0.430204 -0.037721 15 H -0.057239 0.426429 0.575465 -0.030794 -0.034498 -0.005497 16 H -0.007816 0.384082 -0.030794 0.579848 -0.031041 -0.007529 17 H -0.063592 0.430204 -0.034498 -0.031041 0.573319 0.007694 18 H 0.408102 -0.037721 -0.005497 -0.007529 0.007694 0.572467 19 H 0.393368 -0.035495 0.007541 -0.008121 -0.004805 -0.031854 20 H -0.000855 0.004166 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006348 -0.009408 0.002367 -0.000077 0.000162 0.000771 19 20 21 1 C 0.001366 0.391014 0.397514 2 Si -0.008092 -0.046066 0.019699 3 C -0.013264 -0.003218 -0.016221 4 C -0.000748 0.014671 0.021316 5 C -0.000789 0.005609 -0.085887 6 H 0.000011 -0.001845 -0.011236 7 H 0.000005 -0.009016 0.007832 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000171 11 H 0.000712 0.000028 -0.000108 12 F 0.000988 -0.001229 0.000805 13 C 0.393368 -0.000855 0.006348 14 C -0.035495 0.004166 -0.009408 15 H 0.007541 -0.000065 0.002367 16 H -0.008121 -0.000002 -0.000077 17 H -0.004805 -0.000017 0.000162 18 H -0.031854 0.000079 0.000771 19 H 0.571189 -0.000091 -0.000057 20 H -0.000091 0.559551 -0.031339 21 H -0.000057 -0.031339 0.581114 Mulliken charges: 1 1 C -0.636682 2 Si 1.631323 3 C -0.722019 4 C -0.137890 5 C -0.216443 6 H 0.100802 7 H 0.113316 8 H 0.104824 9 H 0.100742 10 H 0.132996 11 H 0.113560 12 F -0.507517 13 C -0.528079 14 C -0.396803 15 H 0.116896 16 H 0.121979 17 H 0.120184 18 H 0.125745 19 H 0.128014 20 H 0.118979 21 H 0.116074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401629 2 Si 1.631323 3 C -0.475463 4 C 0.067675 5 C -0.002325 12 F -0.507517 13 C -0.274320 14 C -0.037744 APT charges: 1 1 C -0.291414 2 Si 1.589781 3 C -0.290724 4 C 0.115998 5 C 0.116833 6 H -0.057635 7 H -0.039607 8 H -0.043256 9 H -0.053947 10 H -0.016359 11 H -0.003390 12 F -0.713659 13 C -0.273360 14 C 0.084362 15 H -0.013811 16 H -0.032372 17 H -0.014108 18 H -0.021775 19 H -0.022776 20 H -0.010557 21 H -0.008222 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310194 2 Si 1.589781 3 C -0.310473 4 C 0.018795 5 C 0.019591 12 F -0.713659 13 C -0.317912 14 C 0.024070 Electronic spatial extent (au): = 1261.1059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8882 Z= 0.2194 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2309 YY= -63.3402 ZZ= -57.1573 XY= 0.8946 XZ= -0.1727 YZ= 0.5866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6786 YY= -4.4307 ZZ= 1.7521 XY= 0.8946 XZ= -0.1727 YZ= 0.5866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6903 YYY= 2.6763 ZZZ= -1.9497 XYY= 1.8419 XXY= 7.1244 XXZ= -1.6391 XZZ= -2.3558 YZZ= 6.5465 YYZ= 1.9157 XYZ= -1.0237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8046 YYYY= -477.2239 ZZZZ= -333.1422 XXXY= -3.1415 XXXZ= -3.0972 YYYX= -1.6251 YYYZ= 0.2680 ZZZX= 0.9791 ZZZY= -3.3590 XXYY= -232.6688 XXZZ= -211.0625 YYZZ= -123.8002 XXYZ= -2.3877 YYXZ= 1.2979 ZZXY= -1.2618 N-N= 4.865821210670D+02 E-N=-2.449468478156D+03 KE= 6.240373113142D+02 Exact polarizability: 102.757 -1.184 85.430 0.212 0.956 86.927 Approx polarizability: 131.175 -1.744 123.890 0.045 -0.091 124.124 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 -0.000023542 0.000009922 0.000036006 2 14 -0.000096707 0.000050164 -0.000000654 3 6 -0.000009978 0.000028712 -0.000084037 4 6 -0.000008443 -0.000013036 -0.000053728 5 6 -0.000015322 -0.000025510 0.000036766 6 1 0.000015387 0.000001010 -0.000008415 7 1 -0.000000236 -0.000002042 0.000005974 8 1 0.000010288 -0.000000313 0.000014564 9 1 0.000006763 -0.000001478 0.000005580 10 1 0.000029678 0.000027224 0.000054688 11 1 -0.000008365 -0.000047507 0.000047038 12 9 0.000021327 0.000008215 0.000000156 13 6 0.000008411 0.000053210 -0.000001626 14 6 0.000331952 0.001995064 -0.000174602 15 1 -0.000276351 -0.000675828 -0.000222597 16 1 0.000189611 -0.000710700 0.000056970 17 1 -0.000263094 -0.000630254 0.000335970 18 1 0.000024855 -0.000027327 0.000027786 19 1 0.000023975 -0.000030603 -0.000023245 20 1 0.000014267 0.000021074 -0.000023374 21 1 0.000025524 -0.000029995 -0.000029218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995064 RMS 0.000305388 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 486.5783508613 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000083 -0.000020 -0.000123 Rot= 1.000000 0.000003 -0.000016 -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) = -626.034449165 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 0.63000603D+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= 6.63D+01 1.75D+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= 4.46D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.07D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.32D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64786 -10.17172 -10.17081 -10.17077 Alpha occ. eigenvalues -- -10.16101 -10.15284 -10.15256 -5.27960 -3.64040 Alpha occ. eigenvalues -- -3.63688 -3.63620 -1.16480 -0.80765 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65121 -0.62390 -0.56997 -0.51298 Alpha occ. eigenvalues -- -0.47220 -0.46851 -0.45104 -0.43869 -0.43142 Alpha occ. eigenvalues -- -0.42219 -0.41173 -0.37840 -0.37620 -0.36845 Alpha occ. eigenvalues -- -0.35938 -0.35444 -0.34018 -0.33049 -0.28889 Alpha occ. eigenvalues -- -0.28340 Alpha virt. eigenvalues -- -0.00843 0.00789 0.01412 0.01740 0.02562 Alpha virt. eigenvalues -- 0.03854 0.04260 0.04941 0.05360 0.05660 Alpha virt. eigenvalues -- 0.06876 0.07182 0.07510 0.08866 0.09004 Alpha virt. eigenvalues -- 0.09880 0.10221 0.10447 0.10896 0.12184 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13095 0.13626 0.14213 Alpha virt. eigenvalues -- 0.14392 0.14941 0.15255 0.16143 0.17423 Alpha virt. eigenvalues -- 0.17611 0.18218 0.19560 0.20330 0.20788 Alpha virt. eigenvalues -- 0.21192 0.21911 0.22980 0.23753 0.24754 Alpha virt. eigenvalues -- 0.25461 0.26362 0.27756 0.28763 0.29156 Alpha virt. eigenvalues -- 0.29809 0.30368 0.31756 0.33185 0.34092 Alpha virt. eigenvalues -- 0.34239 0.34817 0.35676 0.36658 0.38209 Alpha virt. eigenvalues -- 0.38777 0.39357 0.41722 0.42023 0.43343 Alpha virt. eigenvalues -- 0.44549 0.46489 0.46949 0.47235 0.48642 Alpha virt. eigenvalues -- 0.52146 0.53039 0.53788 0.54471 0.55799 Alpha virt. eigenvalues -- 0.56754 0.57602 0.59159 0.60144 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62506 0.63757 0.64099 0.65542 Alpha virt. eigenvalues -- 0.66387 0.67390 0.67796 0.70186 0.71167 Alpha virt. eigenvalues -- 0.71530 0.72974 0.73682 0.74211 0.74965 Alpha virt. eigenvalues -- 0.75093 0.75311 0.77317 0.78792 0.81013 Alpha virt. eigenvalues -- 0.82274 0.84592 0.87357 0.89120 0.90733 Alpha virt. eigenvalues -- 0.91402 0.93589 0.95354 0.96986 1.01200 Alpha virt. eigenvalues -- 1.02385 1.04581 1.05696 1.07090 1.09976 Alpha virt. eigenvalues -- 1.12089 1.14497 1.17258 1.18940 1.20862 Alpha virt. eigenvalues -- 1.23265 1.23711 1.25526 1.27676 1.29212 Alpha virt. eigenvalues -- 1.30090 1.31236 1.31621 1.34050 1.38595 Alpha virt. eigenvalues -- 1.38771 1.39736 1.39976 1.41736 1.45628 Alpha virt. eigenvalues -- 1.47310 1.48621 1.49177 1.50208 1.52316 Alpha virt. eigenvalues -- 1.58038 1.66602 1.67296 1.69454 1.70800 Alpha virt. eigenvalues -- 1.72912 1.76209 1.79957 1.81860 1.83336 Alpha virt. eigenvalues -- 1.84303 1.85560 1.86213 1.88363 1.89835 Alpha virt. eigenvalues -- 1.92634 1.94699 1.96135 1.99016 2.01853 Alpha virt. eigenvalues -- 2.04241 2.07642 2.09468 2.13619 2.14810 Alpha virt. eigenvalues -- 2.16243 2.17714 2.21118 2.22207 2.23650 Alpha virt. eigenvalues -- 2.25218 2.26063 2.26556 2.27988 2.30182 Alpha virt. eigenvalues -- 2.32128 2.32980 2.35729 2.36191 2.37919 Alpha virt. eigenvalues -- 2.40390 2.41654 2.44478 2.44996 2.46949 Alpha virt. eigenvalues -- 2.52242 2.55844 2.56884 2.61360 2.64127 Alpha virt. eigenvalues -- 2.72549 2.74220 2.74722 2.77083 2.78303 Alpha virt. eigenvalues -- 2.80567 2.81596 2.82813 2.83675 2.85054 Alpha virt. eigenvalues -- 2.86569 2.89590 2.91897 2.99955 3.02789 Alpha virt. eigenvalues -- 3.11911 3.19988 3.21867 3.23053 3.25816 Alpha virt. eigenvalues -- 3.27589 3.28663 3.32017 3.34404 3.38601 Alpha virt. eigenvalues -- 3.38846 3.41046 3.44245 3.45045 3.45883 Alpha virt. eigenvalues -- 3.49107 3.51550 3.53022 3.55032 3.55891 Alpha virt. eigenvalues -- 3.56979 3.59757 3.61077 3.62639 3.63880 Alpha virt. eigenvalues -- 3.64867 3.66631 3.68732 3.74408 3.75825 Alpha virt. eigenvalues -- 3.79369 3.81537 3.86346 3.89883 3.92617 Alpha virt. eigenvalues -- 4.18859 4.19524 4.21269 4.22504 4.23457 Alpha virt. eigenvalues -- 4.27986 4.31305 4.39569 4.41757 4.42448 Alpha virt. eigenvalues -- 4.46175 5.97989 6.39842 6.43013 6.48867 Alpha virt. eigenvalues -- 9.10149 9.10406 9.22906 9.28019 9.46734 Alpha virt. eigenvalues -- 11.54166 11.68317 11.73894 23.84940 23.89954 Alpha virt. eigenvalues -- 23.96681 23.99090 24.01612 24.05129 66.89882 Alpha virt. eigenvalues -- 141.47666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565892 0.298932 0.092534 -0.120832 0.140699 -0.027266 2 Si 0.298932 11.496293 0.259218 -0.066942 -0.131113 -0.003028 3 C 0.092534 0.259218 5.709668 0.046000 -0.023006 0.011631 4 C -0.120832 -0.066942 0.046000 5.394081 0.110162 -0.037241 5 C 0.140699 -0.131113 -0.023006 0.110162 5.462835 0.412121 6 H -0.027266 -0.003028 0.011631 -0.037241 0.412121 0.606349 7 H -0.058464 0.025284 -0.015479 -0.033073 0.417905 -0.039953 8 H -0.000771 0.023488 -0.075738 0.468448 -0.076078 -0.008192 9 H 0.013410 0.002090 -0.017840 0.386588 -0.027435 -0.000977 10 H -0.010044 -0.016336 0.392703 -0.039950 0.015284 -0.000183 11 H -0.005316 -0.024334 0.394952 -0.029406 0.016628 -0.000179 12 F 0.034445 0.308824 0.027431 -0.021070 -0.021079 -0.000085 13 C -0.043310 0.287862 -0.027695 0.030035 -0.033871 -0.001339 14 C -0.019873 -0.043875 -0.017519 0.021519 0.033704 0.000582 15 H -0.002793 0.006800 -0.002705 -0.001683 -0.000430 0.000027 16 H 0.001403 -0.002502 0.000430 0.001060 -0.000639 -0.000002 17 H -0.002132 0.006487 0.000561 -0.004306 0.000601 0.000003 18 H -0.008825 -0.022789 -0.000557 -0.000541 0.000947 -0.000000 19 H 0.001351 -0.008241 -0.013287 -0.000747 -0.000774 0.000011 20 H 0.391075 -0.045817 -0.003351 0.014832 0.004661 -0.001862 21 H 0.396707 0.019694 -0.016279 0.021540 -0.085733 -0.011278 7 8 9 10 11 12 1 C -0.058464 -0.000771 0.013410 -0.010044 -0.005316 0.034445 2 Si 0.025284 0.023488 0.002090 -0.016336 -0.024334 0.308824 3 C -0.015479 -0.075738 -0.017840 0.392703 0.394952 0.027431 4 C -0.033073 0.468448 0.386588 -0.039950 -0.029406 -0.021070 5 C 0.417905 -0.076078 -0.027435 0.015284 0.016628 -0.021079 6 H -0.039953 -0.008192 -0.000977 -0.000183 -0.000179 -0.000085 7 H 0.592753 0.007950 -0.008215 0.000914 -0.000212 -0.000988 8 H 0.007950 0.600097 -0.039918 0.007407 -0.010793 -0.000139 9 H -0.008215 -0.039918 0.604879 -0.011744 -0.000570 -0.000025 10 H 0.000914 0.007407 -0.011744 0.561384 -0.030189 -0.002437 11 H -0.000212 -0.010793 -0.000570 -0.030189 0.572518 0.000764 12 F -0.000988 -0.000139 -0.000025 -0.002437 0.000764 9.230767 13 C -0.000013 -0.001007 -0.000660 -0.003022 0.007356 -0.063581 14 C -0.000447 -0.000194 -0.000051 0.003409 -0.006310 0.014820 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000880 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000402 19 H 0.000005 0.000039 -0.000004 0.000087 0.000716 0.000980 20 H -0.008982 -0.000131 -0.000198 -0.000028 0.000028 -0.001211 21 H 0.007833 0.000584 -0.000103 -0.000175 -0.000110 0.000803 13 14 15 16 17 18 1 C -0.043310 -0.019873 -0.002793 0.001403 -0.002132 -0.008825 2 Si 0.287862 -0.043875 0.006800 -0.002502 0.006487 -0.022789 3 C -0.027695 -0.017519 -0.002705 0.000430 0.000561 -0.000557 4 C 0.030035 0.021519 -0.001683 0.001060 -0.004306 -0.000541 5 C -0.033871 0.033704 -0.000430 -0.000639 0.000601 0.000947 6 H -0.001339 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000013 -0.000447 0.000005 0.000000 0.000006 0.000010 8 H -0.001007 -0.000194 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000660 -0.000051 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003022 0.003409 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007356 -0.006310 0.000119 -0.000100 0.000880 -0.000055 12 F -0.063581 0.014820 -0.000051 -0.000153 -0.000047 -0.000402 13 C 5.910163 -0.212637 -0.056942 -0.007602 -0.063349 0.408105 14 C -0.212637 5.461824 0.426630 0.384196 0.430443 -0.037887 15 H -0.056942 0.426630 0.575621 -0.031062 -0.034794 -0.005468 16 H -0.007602 0.384196 -0.031062 0.579847 -0.031246 -0.007516 17 H -0.063349 0.430443 -0.034794 -0.031246 0.573366 0.007678 18 H 0.408105 -0.037887 -0.005468 -0.007516 0.007678 0.572279 19 H 0.393621 -0.035747 0.007525 -0.008105 -0.004778 -0.031654 20 H -0.000846 0.004092 -0.000061 -0.000001 -0.000017 0.000076 21 H 0.006194 -0.009313 0.002355 -0.000078 0.000160 0.000771 19 20 21 1 C 0.001351 0.391075 0.396707 2 Si -0.008241 -0.045817 0.019694 3 C -0.013287 -0.003351 -0.016279 4 C -0.000747 0.014832 0.021540 5 C -0.000774 0.004661 -0.085733 6 H 0.000011 -0.001862 -0.011278 7 H 0.000005 -0.008982 0.007833 8 H 0.000039 -0.000131 0.000584 9 H -0.000004 -0.000198 -0.000103 10 H 0.000087 -0.000028 -0.000175 11 H 0.000716 0.000028 -0.000110 12 F 0.000980 -0.001211 0.000803 13 C 0.393621 -0.000846 0.006194 14 C -0.035747 0.004092 -0.009313 15 H 0.007525 -0.000061 0.002355 16 H -0.008105 -0.000001 -0.000078 17 H -0.004778 -0.000017 0.000160 18 H -0.031654 0.000076 0.000771 19 H 0.570996 -0.000090 -0.000059 20 H -0.000090 0.559348 -0.030462 21 H -0.000059 -0.030462 0.580757 Mulliken charges: 1 1 C -0.636821 2 Si 1.630004 3 C -0.721672 4 C -0.138475 5 C -0.215388 6 H 0.100861 7 H 0.113161 8 H 0.104847 9 H 0.100738 10 H 0.132999 11 H 0.113614 12 F -0.507566 13 C -0.527461 14 C -0.397367 15 H 0.116981 16 H 0.122078 17 H 0.120311 18 H 0.125863 19 H 0.128153 20 H 0.118946 21 H 0.116194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401681 2 Si 1.630004 3 C -0.475059 4 C 0.067110 5 C -0.001366 12 F -0.507566 13 C -0.273445 14 C -0.037997 APT charges: 1 1 C -0.291748 2 Si 1.589644 3 C -0.290724 4 C 0.115939 5 C 0.117049 6 H -0.057816 7 H -0.039867 8 H -0.043412 9 H -0.054060 10 H -0.016314 11 H -0.003352 12 F -0.713614 13 C -0.273499 14 C 0.085201 15 H -0.014469 16 H -0.033125 17 H -0.014675 18 H -0.021309 19 H -0.022353 20 H -0.009922 21 H -0.007573 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309243 2 Si 1.589644 3 C -0.310390 4 C 0.018467 5 C 0.019366 12 F -0.713614 13 C -0.317161 14 C 0.022932 Electronic spatial extent (au): = 1261.1739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8885 Z= 0.2156 Tot= 1.9077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2455 YY= -63.2952 ZZ= -57.1934 XY= 0.9115 XZ= -0.1703 YZ= 0.5873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6658 YY= -4.3838 ZZ= 1.7180 XY= 0.9115 XZ= -0.1703 YZ= 0.5873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6134 YYY= 2.6056 ZZZ= -2.0571 XYY= 1.7784 XXY= 7.1029 XXZ= -1.6173 XZZ= -2.3690 YZZ= 6.5814 YYZ= 1.9611 XYZ= -0.9981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3363 YYYY= -477.0604 ZZZZ= -333.4096 XXXY= -3.1378 XXXZ= -3.0811 YYYX= -1.4074 YYYZ= 0.2475 ZZZX= 0.9444 ZZZY= -3.3341 XXYY= -232.4769 XXZZ= -211.0387 YYZZ= -123.7661 XXYZ= -2.3899 YYXZ= 1.2803 ZZXY= -1.2715 N-N= 4.865783508613D+02 E-N=-2.449459126655D+03 KE= 6.240369866312D+02 Exact polarizability: 102.773 -1.175 85.452 0.223 0.958 86.894 Approx polarizability: 131.196 -1.735 123.938 0.069 -0.085 124.058 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 0.000569022 -0.000017666 -0.001237389 2 14 0.000090864 -0.000030162 -0.000017065 3 6 -0.000030003 -0.000032943 -0.000080638 4 6 0.000161836 -0.000140650 0.000086056 5 6 0.000039410 0.000077934 -0.000227167 6 1 -0.000113598 -0.000057739 0.000020920 7 1 -0.000076791 0.000050307 -0.000031917 8 1 -0.000118085 0.000051884 0.000008100 9 1 0.000004085 0.000107776 -0.000033686 10 1 0.000024494 0.000011501 0.000036800 11 1 -0.000013559 -0.000018729 0.000019110 12 9 0.000004880 0.000015832 0.000010550 13 6 0.000102083 -0.000207966 0.000024441 14 6 0.000029916 0.000098302 0.000020797 15 1 0.000033060 -0.000039284 -0.000036217 16 1 0.000003814 -0.000003363 -0.000041387 17 1 -0.000014231 -0.000063780 0.000035473 18 1 -0.000087143 0.000106330 -0.000118160 19 1 -0.000087278 0.000114248 0.000107509 20 1 -0.000455786 -0.000596994 0.000650682 21 1 -0.000066990 0.000575161 0.000803186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237389 RMS 0.000256789 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 486.5796848202 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000083 0.000020 0.000123 Rot= 1.000000 -0.000003 0.000016 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) = -626.034449152 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 0.62940354D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.10D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64778 -10.17175 -10.17090 -10.17072 Alpha occ. eigenvalues -- -10.16098 -10.15273 -10.15255 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16472 -0.80774 -0.76290 Alpha occ. eigenvalues -- -0.71200 -0.65128 -0.62397 -0.57009 -0.51314 Alpha occ. eigenvalues -- -0.47213 -0.46868 -0.45066 -0.43869 -0.43121 Alpha occ. eigenvalues -- -0.42213 -0.41132 -0.37847 -0.37630 -0.36777 Alpha occ. eigenvalues -- -0.35905 -0.35500 -0.34057 -0.33038 -0.28901 Alpha occ. eigenvalues -- -0.28354 Alpha virt. eigenvalues -- -0.00842 0.00792 0.01416 0.01731 0.02556 Alpha virt. eigenvalues -- 0.03857 0.04257 0.04936 0.05362 0.05675 Alpha virt. eigenvalues -- 0.06873 0.07180 0.07507 0.08871 0.09009 Alpha virt. eigenvalues -- 0.09903 0.10225 0.10445 0.10899 0.12178 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13116 0.13633 0.14206 Alpha virt. eigenvalues -- 0.14390 0.14940 0.15256 0.16148 0.17425 Alpha virt. eigenvalues -- 0.17581 0.18212 0.19571 0.20340 0.20767 Alpha virt. eigenvalues -- 0.21173 0.21920 0.22979 0.23778 0.24723 Alpha virt. eigenvalues -- 0.25464 0.26348 0.27798 0.28768 0.29163 Alpha virt. eigenvalues -- 0.29836 0.30386 0.31726 0.33225 0.34131 Alpha virt. eigenvalues -- 0.34243 0.34822 0.35655 0.36662 0.38185 Alpha virt. eigenvalues -- 0.38775 0.39374 0.41743 0.42023 0.43331 Alpha virt. eigenvalues -- 0.44585 0.46483 0.46953 0.47249 0.48680 Alpha virt. eigenvalues -- 0.52091 0.53041 0.53816 0.54476 0.55806 Alpha virt. eigenvalues -- 0.56764 0.57604 0.59113 0.60179 0.61172 Alpha virt. eigenvalues -- 0.62014 0.62484 0.63773 0.64043 0.65545 Alpha virt. eigenvalues -- 0.66356 0.67401 0.67760 0.70188 0.71189 Alpha virt. eigenvalues -- 0.71517 0.72956 0.73707 0.74217 0.74966 Alpha virt. eigenvalues -- 0.75109 0.75296 0.77384 0.78795 0.81026 Alpha virt. eigenvalues -- 0.82260 0.84525 0.87332 0.89129 0.90676 Alpha virt. eigenvalues -- 0.91386 0.93596 0.95338 0.96927 1.01058 Alpha virt. eigenvalues -- 1.02405 1.04568 1.05743 1.07066 1.09987 Alpha virt. eigenvalues -- 1.12148 1.14574 1.17307 1.18978 1.20851 Alpha virt. eigenvalues -- 1.23246 1.23730 1.25491 1.27673 1.29242 Alpha virt. eigenvalues -- 1.30119 1.31279 1.31616 1.34056 1.38574 Alpha virt. eigenvalues -- 1.38896 1.39745 1.39996 1.41704 1.45651 Alpha virt. eigenvalues -- 1.47298 1.48535 1.49201 1.50189 1.52288 Alpha virt. eigenvalues -- 1.58023 1.66719 1.67338 1.69588 1.70921 Alpha virt. eigenvalues -- 1.72883 1.76214 1.79918 1.81825 1.83328 Alpha virt. eigenvalues -- 1.84468 1.85722 1.86283 1.88251 1.89890 Alpha virt. eigenvalues -- 1.92617 1.94802 1.96281 1.99004 2.01696 Alpha virt. eigenvalues -- 2.04192 2.07634 2.09449 2.13522 2.14711 Alpha virt. eigenvalues -- 2.16204 2.17638 2.21146 2.22209 2.23673 Alpha virt. eigenvalues -- 2.25194 2.26031 2.26532 2.28269 2.30218 Alpha virt. eigenvalues -- 2.32153 2.33087 2.35945 2.36244 2.37948 Alpha virt. eigenvalues -- 2.40321 2.41810 2.44563 2.44877 2.46977 Alpha virt. eigenvalues -- 2.52260 2.55801 2.56826 2.61357 2.64118 Alpha virt. eigenvalues -- 2.72543 2.74249 2.74806 2.76962 2.78322 Alpha virt. eigenvalues -- 2.80639 2.81578 2.82717 2.83666 2.85204 Alpha virt. eigenvalues -- 2.86585 2.89688 2.91914 2.99931 3.02710 Alpha virt. eigenvalues -- 3.11923 3.20010 3.22090 3.23115 3.25869 Alpha virt. eigenvalues -- 3.27560 3.28597 3.32014 3.34349 3.38624 Alpha virt. eigenvalues -- 3.38814 3.41040 3.44279 3.45001 3.45737 Alpha virt. eigenvalues -- 3.49145 3.51548 3.53101 3.55026 3.55875 Alpha virt. eigenvalues -- 3.56923 3.59716 3.61071 3.62698 3.63803 Alpha virt. eigenvalues -- 3.64854 3.66572 3.68776 3.74308 3.75870 Alpha virt. eigenvalues -- 3.79491 3.81436 3.86256 3.89774 3.92645 Alpha virt. eigenvalues -- 4.18869 4.19469 4.21252 4.22529 4.23367 Alpha virt. eigenvalues -- 4.27775 4.31318 4.39745 4.41874 4.42433 Alpha virt. eigenvalues -- 4.46422 5.98038 6.39850 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10149 9.10423 9.22896 9.28044 9.46734 Alpha virt. eigenvalues -- 11.54128 11.68290 11.73845 23.84958 23.89974 Alpha virt. eigenvalues -- 23.96660 23.99123 24.01661 24.05182 66.89882 Alpha virt. eigenvalues -- 141.47749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565717 0.297118 0.093601 -0.118461 0.137766 -0.027168 2 Si 0.297118 11.496395 0.258088 -0.067535 -0.129621 -0.003274 3 C 0.093601 0.258088 5.710743 0.046662 -0.023815 0.011839 4 C -0.118461 -0.067535 0.046662 5.391976 0.109880 -0.037535 5 C 0.137766 -0.129621 -0.023815 0.109880 5.466074 0.412162 6 H -0.027168 -0.003274 0.011839 -0.037535 0.412162 0.606366 7 H -0.058433 0.025339 -0.015626 -0.032797 0.417538 -0.039761 8 H -0.000787 0.023743 -0.075925 0.468376 -0.076214 -0.008176 9 H 0.013340 0.002308 -0.018161 0.386626 -0.027484 -0.001004 10 H -0.010205 -0.016054 0.392622 -0.040144 0.015361 -0.000184 11 H -0.005505 -0.024214 0.394794 -0.029325 0.016761 -0.000181 12 F 0.034447 0.308608 0.027510 -0.020930 -0.021104 -0.000085 13 C -0.042256 0.286918 -0.027691 0.029903 -0.034341 -0.001348 14 C -0.020209 -0.042991 -0.017492 0.021550 0.033723 0.000584 15 H -0.002672 0.006601 -0.002695 -0.001669 -0.000429 0.000026 16 H 0.001410 -0.002563 0.000435 0.001055 -0.000646 -0.000002 17 H -0.002173 0.006439 0.000532 -0.004259 0.000598 0.000003 18 H -0.009026 -0.022833 -0.000568 -0.000505 0.000994 -0.000000 19 H 0.001418 -0.008293 -0.013252 -0.000722 -0.000774 0.000010 20 H 0.390817 -0.046247 -0.003010 0.014475 0.006502 -0.001828 21 H 0.398422 0.019415 -0.016238 0.021135 -0.085914 -0.011197 7 8 9 10 11 12 1 C -0.058433 -0.000787 0.013340 -0.010205 -0.005505 0.034447 2 Si 0.025339 0.023743 0.002308 -0.016054 -0.024214 0.308608 3 C -0.015626 -0.075925 -0.018161 0.392622 0.394794 0.027510 4 C -0.032797 0.468376 0.386626 -0.040144 -0.029325 -0.020930 5 C 0.417538 -0.076214 -0.027484 0.015361 0.016761 -0.021104 6 H -0.039761 -0.008176 -0.001004 -0.000184 -0.000181 -0.000085 7 H 0.592477 0.007950 -0.008204 0.000931 -0.000212 -0.001000 8 H 0.007950 0.600031 -0.039717 0.007420 -0.010791 -0.000142 9 H -0.008204 -0.039717 0.604888 -0.011760 -0.000574 -0.000025 10 H 0.000931 0.007420 -0.011760 0.561418 -0.030117 -0.002433 11 H -0.000212 -0.010791 -0.000574 -0.030117 0.572447 0.000761 12 F -0.001000 -0.000142 -0.000025 -0.002433 0.000761 9.230690 13 C 0.000017 -0.000961 -0.000660 -0.003021 0.007314 -0.063544 14 C -0.000452 -0.000227 -0.000064 0.003382 -0.006278 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000031 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000006 0.000038 -0.000004 0.000088 0.000713 0.000994 20 H -0.009053 -0.000136 -0.000193 -0.000028 0.000028 -0.001230 21 H 0.007829 0.000610 -0.000087 -0.000168 -0.000103 0.000801 13 14 15 16 17 18 1 C -0.042256 -0.020209 -0.002672 0.001410 -0.002173 -0.009026 2 Si 0.286918 -0.042991 0.006601 -0.002563 0.006439 -0.022833 3 C -0.027691 -0.017492 -0.002695 0.000435 0.000532 -0.000568 4 C 0.029903 0.021550 -0.001669 0.001055 -0.004259 -0.000505 5 C -0.034341 0.033723 -0.000429 -0.000646 0.000598 0.000994 6 H -0.001348 0.000584 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000017 -0.000452 0.000005 0.000000 0.000007 0.000010 8 H -0.000961 -0.000227 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000064 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003021 0.003382 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007314 -0.006278 0.000118 -0.000101 0.000874 -0.000055 12 F -0.063544 0.014844 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.911419 -0.213389 -0.056948 -0.007545 -0.063180 0.408265 14 C -0.213389 5.461440 0.426856 0.384177 0.430450 -0.037634 15 H -0.056948 0.426856 0.575405 -0.030993 -0.034902 -0.005487 16 H -0.007545 0.384177 -0.030993 0.579880 -0.031291 -0.007503 17 H -0.063180 0.430450 -0.034902 -0.031291 0.573467 0.007667 18 H 0.408265 -0.037634 -0.005487 -0.007503 0.007667 0.572394 19 H 0.393393 -0.035290 0.007514 -0.008093 -0.004802 -0.031985 20 H -0.000944 0.004257 -0.000067 -0.000002 -0.000017 0.000083 21 H 0.006519 -0.009371 0.002320 -0.000077 0.000162 0.000775 19 20 21 1 C 0.001418 0.390817 0.398422 2 Si -0.008293 -0.046247 0.019415 3 C -0.013252 -0.003010 -0.016238 4 C -0.000722 0.014475 0.021135 5 C -0.000774 0.006502 -0.085914 6 H 0.000010 -0.001828 -0.011197 7 H 0.000006 -0.009053 0.007829 8 H 0.000038 -0.000136 0.000610 9 H -0.000004 -0.000193 -0.000087 10 H 0.000088 -0.000028 -0.000168 11 H 0.000713 0.000028 -0.000103 12 F 0.000994 -0.001230 0.000801 13 C 0.393393 -0.000944 0.006519 14 C -0.035290 0.004257 -0.009371 15 H 0.007514 -0.000067 0.002320 16 H -0.008093 -0.000002 -0.000077 17 H -0.004802 -0.000017 0.000162 18 H -0.031985 0.000083 0.000775 19 H 0.571106 -0.000091 -0.000056 20 H -0.000091 0.559843 -0.032152 21 H -0.000056 -0.032152 0.581144 Mulliken charges: 1 1 C -0.637161 2 Si 1.632651 3 C -0.722352 4 C -0.137756 5 C -0.217015 6 H 0.100753 7 H 0.113428 8 H 0.104804 9 H 0.100739 10 H 0.132971 11 H 0.113646 12 F -0.507518 13 C -0.527919 14 C -0.397866 15 H 0.117141 16 H 0.122017 17 H 0.120297 18 H 0.125835 19 H 0.128084 20 H 0.118991 21 H 0.116230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401939 2 Si 1.632651 3 C -0.475735 4 C 0.067786 5 C -0.002835 12 F -0.507518 13 C -0.274001 14 C -0.038410 APT charges: 1 1 C -0.291152 2 Si 1.590444 3 C -0.290692 4 C 0.116061 5 C 0.116643 6 H -0.057477 7 H -0.039432 8 H -0.043120 9 H -0.053859 10 H -0.016331 11 H -0.003279 12 F -0.713625 13 C -0.273218 14 C 0.085203 15 H -0.014380 16 H -0.033145 17 H -0.014765 18 H -0.021540 19 H -0.022503 20 H -0.011147 21 H -0.008687 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310986 2 Si 1.590444 3 C -0.310301 4 C 0.019082 5 C 0.019734 12 F -0.713625 13 C -0.317260 14 C 0.022913 Electronic spatial extent (au): = 1261.1929 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8911 Z= 0.2237 Tot= 1.9111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2389 YY= -63.3197 ZZ= -57.1432 XY= 0.8956 XZ= -0.1757 YZ= 0.5793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6617 YY= -4.4191 ZZ= 1.7574 XY= 0.8956 XZ= -0.1757 YZ= 0.5793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6096 YYY= 2.5750 ZZZ= -1.8496 XYY= 1.7374 XXY= 7.1141 XXZ= -1.6606 XZZ= -2.3232 YZZ= 6.5530 YYZ= 1.8948 XYZ= -1.0340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1544 YYYY= -476.9940 ZZZZ= -332.9226 XXXY= -3.2098 XXXZ= -3.0982 YYYX= -1.3843 YYYZ= 0.2285 ZZZX= 1.0452 ZZZY= -3.3613 XXYY= -232.4505 XXZZ= -211.1143 YYZZ= -123.8769 XXYZ= -2.4297 YYXZ= 1.2519 ZZXY= -1.3382 N-N= 4.865796848202D+02 E-N=-2.449463152193D+03 KE= 6.240378325211D+02 Exact polarizability: 102.728 -1.183 85.428 0.200 0.953 86.949 Approx polarizability: 131.131 -1.749 123.873 0.019 -0.098 124.152 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 -0.000575612 0.000015339 0.001256650 2 14 -0.000091102 0.000029913 0.000019863 3 6 0.000030023 0.000035915 0.000081009 4 6 -0.000161720 0.000141622 -0.000087412 5 6 -0.000037188 -0.000079915 0.000226650 6 1 0.000113515 0.000055245 -0.000022185 7 1 0.000077363 -0.000051286 0.000033435 8 1 0.000117985 -0.000051074 -0.000011351 9 1 -0.000004270 -0.000105441 0.000032021 10 1 -0.000024675 -0.000007714 -0.000035073 11 1 0.000013404 0.000022800 -0.000019858 12 9 -0.000004752 -0.000015182 -0.000005811 13 6 -0.000102301 0.000208800 -0.000023219 14 6 -0.000030108 -0.000098647 -0.000022619 15 1 -0.000033009 0.000037454 0.000033553 16 1 -0.000003851 0.000003268 0.000039139 17 1 0.000014081 0.000065278 -0.000038380 18 1 0.000087454 -0.000108126 0.000119978 19 1 0.000087442 -0.000112567 -0.000105501 20 1 0.000455595 0.000585536 -0.000658820 21 1 0.000071727 -0.000571219 -0.000812069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256650 RMS 0.000258743 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 486.5790614650 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000045 0.000021 -0.000117 Rot= 1.000000 -0.000013 -0.000012 -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) = -626.034449080 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62561817D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.29D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64778 -10.17178 -10.17088 -10.17070 Alpha occ. eigenvalues -- -10.16099 -10.15278 -10.15250 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16471 -0.80775 -0.76288 Alpha occ. eigenvalues -- -0.71200 -0.65128 -0.62392 -0.57009 -0.51313 Alpha occ. eigenvalues -- -0.47219 -0.46864 -0.45088 -0.43863 -0.43102 Alpha occ. eigenvalues -- -0.42212 -0.41144 -0.37837 -0.37607 -0.36789 Alpha occ. eigenvalues -- -0.35924 -0.35507 -0.34050 -0.33036 -0.28895 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00841 0.00793 0.01415 0.01731 0.02556 Alpha virt. eigenvalues -- 0.03857 0.04255 0.04939 0.05363 0.05668 Alpha virt. eigenvalues -- 0.06878 0.07182 0.07509 0.08871 0.09005 Alpha virt. eigenvalues -- 0.09897 0.10230 0.10447 0.10895 0.12189 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13106 0.13629 0.14212 Alpha virt. eigenvalues -- 0.14388 0.14937 0.15253 0.16143 0.17423 Alpha virt. eigenvalues -- 0.17598 0.18222 0.19560 0.20334 0.20775 Alpha virt. eigenvalues -- 0.21175 0.21922 0.22981 0.23769 0.24736 Alpha virt. eigenvalues -- 0.25451 0.26350 0.27791 0.28768 0.29174 Alpha virt. eigenvalues -- 0.29834 0.30376 0.31750 0.33233 0.34124 Alpha virt. eigenvalues -- 0.34232 0.34809 0.35675 0.36671 0.38192 Alpha virt. eigenvalues -- 0.38784 0.39374 0.41725 0.42036 0.43337 Alpha virt. eigenvalues -- 0.44584 0.46480 0.46935 0.47246 0.48657 Alpha virt. eigenvalues -- 0.52103 0.53042 0.53814 0.54473 0.55799 Alpha virt. eigenvalues -- 0.56752 0.57613 0.59143 0.60155 0.61170 Alpha virt. eigenvalues -- 0.62023 0.62496 0.63790 0.64030 0.65527 Alpha virt. eigenvalues -- 0.66380 0.67384 0.67767 0.70198 0.71176 Alpha virt. eigenvalues -- 0.71527 0.72967 0.73700 0.74240 0.74968 Alpha virt. eigenvalues -- 0.75119 0.75307 0.77326 0.78793 0.81018 Alpha virt. eigenvalues -- 0.82253 0.84570 0.87335 0.89133 0.90716 Alpha virt. eigenvalues -- 0.91393 0.93614 0.95283 0.96904 1.01140 Alpha virt. eigenvalues -- 1.02342 1.04554 1.05726 1.07100 1.09971 Alpha virt. eigenvalues -- 1.12129 1.14535 1.17300 1.18971 1.20858 Alpha virt. eigenvalues -- 1.23289 1.23706 1.25515 1.27675 1.29219 Alpha virt. eigenvalues -- 1.30184 1.31239 1.31619 1.34059 1.38590 Alpha virt. eigenvalues -- 1.38884 1.39749 1.40019 1.41701 1.45624 Alpha virt. eigenvalues -- 1.47317 1.48566 1.49180 1.50157 1.52300 Alpha virt. eigenvalues -- 1.58009 1.66627 1.67294 1.69676 1.70879 Alpha virt. eigenvalues -- 1.72907 1.76204 1.79960 1.81832 1.83369 Alpha virt. eigenvalues -- 1.84402 1.85712 1.86313 1.88301 1.89841 Alpha virt. eigenvalues -- 1.92623 1.94756 1.96194 1.99041 2.01737 Alpha virt. eigenvalues -- 2.04228 2.07608 2.09435 2.13537 2.14761 Alpha virt. eigenvalues -- 2.16226 2.17657 2.21191 2.22158 2.23668 Alpha virt. eigenvalues -- 2.25218 2.25985 2.26565 2.28176 2.30179 Alpha virt. eigenvalues -- 2.32116 2.33111 2.35848 2.36279 2.37961 Alpha virt. eigenvalues -- 2.40380 2.41724 2.44508 2.44996 2.46962 Alpha virt. eigenvalues -- 2.52224 2.55770 2.56812 2.61433 2.64115 Alpha virt. eigenvalues -- 2.72563 2.74216 2.74814 2.77067 2.78307 Alpha virt. eigenvalues -- 2.80606 2.81614 2.82688 2.83650 2.85156 Alpha virt. eigenvalues -- 2.86598 2.89689 2.91896 2.99921 3.02755 Alpha virt. eigenvalues -- 3.11925 3.20022 3.22085 3.23118 3.25852 Alpha virt. eigenvalues -- 3.27568 3.28555 3.32037 3.34343 3.38595 Alpha virt. eigenvalues -- 3.38814 3.41088 3.44247 3.45015 3.45743 Alpha virt. eigenvalues -- 3.49137 3.51549 3.53060 3.55028 3.55850 Alpha virt. eigenvalues -- 3.56968 3.59739 3.61056 3.62717 3.63831 Alpha virt. eigenvalues -- 3.64805 3.66628 3.68737 3.74334 3.75869 Alpha virt. eigenvalues -- 3.79455 3.81478 3.86290 3.89746 3.92659 Alpha virt. eigenvalues -- 4.18856 4.19514 4.21248 4.22518 4.23420 Alpha virt. eigenvalues -- 4.27825 4.31251 4.39702 4.41793 4.42481 Alpha virt. eigenvalues -- 4.46417 5.98028 6.39847 6.43019 6.48880 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22900 9.28032 9.46736 Alpha virt. eigenvalues -- 11.54133 11.68284 11.73847 23.84948 23.89963 Alpha virt. eigenvalues -- 23.96648 23.99144 24.01635 24.05181 66.89883 Alpha virt. eigenvalues -- 141.47742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566337 0.297421 0.094436 -0.120375 0.138908 -0.027340 2 Si 0.297421 11.496379 0.257744 -0.066326 -0.130350 -0.003040 3 C 0.094436 0.257744 5.708582 0.046191 -0.023076 0.011652 4 C -0.120375 -0.066326 0.046191 5.393419 0.110010 -0.037433 5 C 0.138908 -0.130350 -0.023076 0.110010 5.464420 0.412171 6 H -0.027340 -0.003040 0.011652 -0.037433 0.412171 0.606361 7 H -0.058481 0.025358 -0.015510 -0.033045 0.417743 -0.039746 8 H -0.000674 0.023651 -0.076103 0.468383 -0.076079 -0.008180 9 H 0.013388 0.002099 -0.017805 0.386519 -0.027568 -0.001006 10 H -0.009866 -0.016280 0.392953 -0.039588 0.014971 -0.000175 11 H -0.005441 -0.024396 0.395171 -0.028798 0.016559 -0.000178 12 F 0.034604 0.308492 0.027501 -0.021020 -0.021135 -0.000085 13 C -0.042637 0.287420 -0.027920 0.030350 -0.034234 -0.001332 14 C -0.020160 -0.043387 -0.017393 0.021305 0.033796 0.000572 15 H -0.002732 0.006733 -0.002731 -0.001666 -0.000440 0.000027 16 H 0.001414 -0.002512 0.000421 0.001060 -0.000646 -0.000002 17 H -0.002179 0.006342 0.000632 -0.004300 0.000632 0.000003 18 H -0.008932 -0.022809 -0.000526 -0.000537 0.001005 -0.000001 19 H 0.001362 -0.008145 -0.013328 -0.000743 -0.000776 0.000011 20 H 0.390834 -0.045942 -0.003306 0.014704 0.005685 -0.001847 21 H 0.397645 0.019548 -0.016272 0.021354 -0.085869 -0.011244 7 8 9 10 11 12 1 C -0.058481 -0.000674 0.013388 -0.009866 -0.005441 0.034604 2 Si 0.025358 0.023651 0.002099 -0.016280 -0.024396 0.308492 3 C -0.015510 -0.076103 -0.017805 0.392953 0.395171 0.027501 4 C -0.033045 0.468383 0.386519 -0.039588 -0.028798 -0.021020 5 C 0.417743 -0.076079 -0.027568 0.014971 0.016559 -0.021135 6 H -0.039746 -0.008180 -0.001006 -0.000175 -0.000178 -0.000085 7 H 0.592519 0.007950 -0.008202 0.000925 -0.000215 -0.000994 8 H 0.007950 0.599918 -0.039690 0.007414 -0.010808 -0.000140 9 H -0.008202 -0.039690 0.604865 -0.011715 -0.000559 -0.000026 10 H 0.000925 0.007414 -0.011715 0.561660 -0.030969 -0.002422 11 H -0.000215 -0.010808 -0.000559 -0.030969 0.572551 0.000756 12 F -0.000994 -0.000140 -0.000026 -0.002422 0.000756 9.230731 13 C -0.000011 -0.001054 -0.000663 -0.003088 0.007440 -0.063519 14 C -0.000445 -0.000163 -0.000058 0.003453 -0.006296 0.014850 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000099 -0.000153 17 H 0.000006 0.000146 0.000030 -0.000001 0.000859 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000403 19 H 0.000005 0.000039 -0.000004 0.000090 0.000713 0.000989 20 H -0.009021 -0.000135 -0.000196 -0.000027 0.000030 -0.001224 21 H 0.007834 0.000600 -0.000094 -0.000171 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.042637 -0.020160 -0.002732 0.001414 -0.002179 -0.008932 2 Si 0.287420 -0.043387 0.006733 -0.002512 0.006342 -0.022809 3 C -0.027920 -0.017393 -0.002731 0.000421 0.000632 -0.000526 4 C 0.030350 0.021305 -0.001666 0.001060 -0.004300 -0.000537 5 C -0.034234 0.033796 -0.000440 -0.000646 0.000632 0.001005 6 H -0.001332 0.000572 0.000027 -0.000002 0.000003 -0.000001 7 H -0.000011 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001054 -0.000163 -0.000040 -0.000010 0.000146 0.000008 9 H -0.000663 -0.000058 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003088 0.003453 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007440 -0.006296 0.000118 -0.000099 0.000859 -0.000053 12 F -0.063519 0.014850 -0.000051 -0.000153 -0.000048 -0.000403 13 C 5.910690 -0.212902 -0.056945 -0.007590 -0.063226 0.408158 14 C -0.212902 5.461681 0.426738 0.384205 0.430510 -0.037862 15 H -0.056945 0.426738 0.575587 -0.031095 -0.034844 -0.005468 16 H -0.007590 0.384205 -0.031095 0.579913 -0.031244 -0.007512 17 H -0.063226 0.430510 -0.034844 -0.031244 0.573200 0.007670 18 H 0.408158 -0.037862 -0.005468 -0.007512 0.007670 0.572311 19 H 0.393497 -0.035633 0.007520 -0.008106 -0.004775 -0.031716 20 H -0.000878 0.004165 -0.000063 -0.000002 -0.000017 0.000078 21 H 0.006300 -0.009297 0.002333 -0.000078 0.000162 0.000776 19 20 21 1 C 0.001362 0.390834 0.397645 2 Si -0.008145 -0.045942 0.019548 3 C -0.013328 -0.003306 -0.016272 4 C -0.000743 0.014704 0.021354 5 C -0.000776 0.005685 -0.085869 6 H 0.000011 -0.001847 -0.011244 7 H 0.000005 -0.009021 0.007834 8 H 0.000039 -0.000135 0.000600 9 H -0.000004 -0.000196 -0.000094 10 H 0.000090 -0.000027 -0.000171 11 H 0.000713 0.000030 -0.000105 12 F 0.000989 -0.001224 0.000799 13 C 0.393497 -0.000878 0.006300 14 C -0.035633 0.004165 -0.009297 15 H 0.007520 -0.000063 0.002333 16 H -0.008106 -0.000002 -0.000078 17 H -0.004775 -0.000017 0.000162 18 H -0.031716 0.000078 0.000776 19 H 0.571044 -0.000090 -0.000057 20 H -0.000090 0.559578 -0.031321 21 H -0.000057 -0.031321 0.580938 Mulliken charges: 1 1 C -0.637534 2 Si 1.631999 3 C -0.721315 4 C -0.139466 5 C -0.215727 6 H 0.100810 7 H 0.113314 8 H 0.104966 9 H 0.100679 10 H 0.132913 11 H 0.113720 12 F -0.507502 13 C -0.527855 14 C -0.397680 15 H 0.117044 16 H 0.122032 17 H 0.120441 18 H 0.125843 19 H 0.128101 20 H 0.118997 21 H 0.116219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402318 2 Si 1.631999 3 C -0.474682 4 C 0.066179 5 C -0.001603 12 F -0.507502 13 C -0.273911 14 C -0.038163 APT charges: 1 1 C -0.291431 2 Si 1.590407 3 C -0.290463 4 C 0.115793 5 C 0.116908 6 H -0.057529 7 H -0.039473 8 H -0.043042 9 H -0.053764 10 H -0.016971 11 H -0.003814 12 F -0.713652 13 C -0.273364 14 C 0.085283 15 H -0.014530 16 H -0.033229 17 H -0.014684 18 H -0.021345 19 H -0.022361 20 H -0.010552 21 H -0.008186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310169 2 Si 1.590407 3 C -0.311248 4 C 0.018987 5 C 0.019906 12 F -0.713652 13 C -0.317071 14 C 0.022840 Electronic spatial extent (au): = 1261.1905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= -1.8901 Z= 0.2157 Tot= 1.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2529 YY= -63.3190 ZZ= -57.1327 XY= 0.8956 XZ= -0.1763 YZ= 0.5780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6487 YY= -4.4175 ZZ= 1.7689 XY= 0.8956 XZ= -0.1763 YZ= 0.5780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5933 YYY= 2.5872 ZZZ= -2.0560 XYY= 1.7573 XXY= 7.0906 XXZ= -1.6260 XZZ= -2.3219 YZZ= 6.5753 YYZ= 1.9614 XYZ= -1.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3329 YYYY= -476.9912 ZZZZ= -332.8970 XXXY= -3.1852 XXXZ= -3.0961 YYYX= -1.3891 YYYZ= 0.2225 ZZZX= 0.9262 ZZZY= -3.3458 XXYY= -232.4619 XXZZ= -211.0582 YYZZ= -123.8743 XXYZ= -2.4009 YYXZ= 1.2844 ZZXY= -1.3370 N-N= 4.865790614650D+02 E-N=-2.449462063085D+03 KE= 6.240377801863D+02 Exact polarizability: 102.724 -1.171 85.426 0.211 0.942 86.961 Approx polarizability: 131.116 -1.735 123.869 0.048 -0.116 124.173 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 -0.000050345 -0.000047690 0.000006865 2 14 -0.000026559 0.000071713 -0.000031357 3 6 -0.000328552 0.000358938 -0.001292668 4 6 0.000018414 0.000104364 -0.000228823 5 6 -0.000217456 0.000052190 0.000078215 6 1 0.000094666 0.000071738 -0.000030430 7 1 0.000121262 -0.000070511 0.000024933 8 1 0.000113696 -0.000047250 -0.000043674 9 1 0.000017179 -0.000152098 0.000034220 10 1 0.000493759 0.000327080 0.000811080 11 1 -0.000242412 -0.000662653 0.000710463 12 9 -0.000011870 -0.000013768 0.000007586 13 6 0.000092218 -0.000142806 0.000028579 14 6 -0.000003773 -0.000130177 0.000052041 15 1 0.000051986 0.000059805 0.000005179 16 1 -0.000012001 0.000050153 -0.000057081 17 1 -0.000009969 0.000023388 -0.000024282 18 1 -0.000060260 0.000073007 -0.000081320 19 1 -0.000057990 0.000076275 0.000073814 20 1 0.000023816 0.000013590 -0.000025062 21 1 -0.000005810 -0.000015286 -0.000018278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292668 RMS 0.000258900 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 486.5789755759 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000045 -0.000021 0.000117 Rot= 1.000000 0.000013 0.000012 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) = -626.034449098 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 0.63350105D+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= 6.63D+01 1.75D+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= 4.46D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.08D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64786 -10.17169 -10.17083 -10.17080 Alpha occ. eigenvalues -- -10.16100 -10.15278 -10.15261 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16480 -0.80764 -0.76295 Alpha occ. eigenvalues -- -0.71197 -0.65121 -0.62395 -0.56997 -0.51299 Alpha occ. eigenvalues -- -0.47213 -0.46856 -0.45082 -0.43875 -0.43163 Alpha occ. eigenvalues -- -0.42220 -0.41162 -0.37850 -0.37642 -0.36833 Alpha occ. eigenvalues -- -0.35919 -0.35437 -0.34026 -0.33051 -0.28895 Alpha occ. eigenvalues -- -0.28337 Alpha virt. eigenvalues -- -0.00844 0.00788 0.01413 0.01740 0.02561 Alpha virt. eigenvalues -- 0.03854 0.04262 0.04939 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06871 0.07179 0.07508 0.08866 0.09008 Alpha virt. eigenvalues -- 0.09886 0.10215 0.10445 0.10901 0.12174 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13105 0.13629 0.14207 Alpha virt. eigenvalues -- 0.14394 0.14944 0.15257 0.16148 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18208 0.19571 0.20335 0.20781 Alpha virt. eigenvalues -- 0.21189 0.21909 0.22978 0.23762 0.24741 Alpha virt. eigenvalues -- 0.25475 0.26360 0.27764 0.28763 0.29146 Alpha virt. eigenvalues -- 0.29812 0.30377 0.31731 0.33176 0.34104 Alpha virt. eigenvalues -- 0.34245 0.34831 0.35655 0.36648 0.38202 Alpha virt. eigenvalues -- 0.38769 0.39357 0.41740 0.42010 0.43337 Alpha virt. eigenvalues -- 0.44550 0.46491 0.46967 0.47239 0.48666 Alpha virt. eigenvalues -- 0.52134 0.53037 0.53790 0.54475 0.55806 Alpha virt. eigenvalues -- 0.56768 0.57593 0.59129 0.60167 0.61164 Alpha virt. eigenvalues -- 0.62007 0.62493 0.63741 0.64111 0.65558 Alpha virt. eigenvalues -- 0.66362 0.67408 0.67789 0.70177 0.71180 Alpha virt. eigenvalues -- 0.71520 0.72961 0.73690 0.74187 0.74962 Alpha virt. eigenvalues -- 0.75082 0.75300 0.77377 0.78792 0.81022 Alpha virt. eigenvalues -- 0.82281 0.84547 0.87354 0.89116 0.90694 Alpha virt. eigenvalues -- 0.91395 0.93570 0.95407 0.97013 1.01114 Alpha virt. eigenvalues -- 1.02449 1.04596 1.05712 1.07054 1.09993 Alpha virt. eigenvalues -- 1.12109 1.14539 1.17266 1.18948 1.20854 Alpha virt. eigenvalues -- 1.23219 1.23737 1.25502 1.27673 1.29236 Alpha virt. eigenvalues -- 1.30023 1.31270 1.31625 1.34048 1.38574 Alpha virt. eigenvalues -- 1.38787 1.39729 1.39956 1.41740 1.45655 Alpha virt. eigenvalues -- 1.47293 1.48588 1.49198 1.50242 1.52304 Alpha virt. eigenvalues -- 1.58054 1.66694 1.67338 1.69365 1.70843 Alpha virt. eigenvalues -- 1.72888 1.76221 1.79915 1.81850 1.83283 Alpha virt. eigenvalues -- 1.84395 1.85530 1.86209 1.88318 1.89882 Alpha virt. eigenvalues -- 1.92629 1.94746 1.96220 1.98982 2.01812 Alpha virt. eigenvalues -- 2.04200 2.07668 2.09480 2.13605 2.14764 Alpha virt. eigenvalues -- 2.16217 2.17696 2.21076 2.22253 2.23656 Alpha virt. eigenvalues -- 2.25182 2.26111 2.26530 2.28086 2.30218 Alpha virt. eigenvalues -- 2.32158 2.32955 2.35843 2.36149 2.37908 Alpha virt. eigenvalues -- 2.40335 2.41734 2.44513 2.44897 2.46964 Alpha virt. eigenvalues -- 2.52280 2.55876 2.56892 2.61283 2.64130 Alpha virt. eigenvalues -- 2.72528 2.74250 2.74714 2.76986 2.78316 Alpha virt. eigenvalues -- 2.80600 2.81560 2.82845 2.83691 2.85100 Alpha virt. eigenvalues -- 2.86554 2.89587 2.91919 2.99966 3.02744 Alpha virt. eigenvalues -- 3.11909 3.19970 3.21887 3.23042 3.25835 Alpha virt. eigenvalues -- 3.27578 3.28706 3.31999 3.34409 3.38629 Alpha virt. eigenvalues -- 3.38844 3.41001 3.44275 3.45029 3.45878 Alpha virt. eigenvalues -- 3.49116 3.51546 3.53064 3.55031 3.55915 Alpha virt. eigenvalues -- 3.56934 3.59730 3.61093 3.62619 3.63856 Alpha virt. eigenvalues -- 3.64912 3.66576 3.68771 3.74382 3.75828 Alpha virt. eigenvalues -- 3.79401 3.81496 3.86312 3.89910 3.92605 Alpha virt. eigenvalues -- 4.18865 4.19487 4.21270 4.22515 4.23405 Alpha virt. eigenvalues -- 4.27939 4.31370 4.39611 4.41838 4.42402 Alpha virt. eigenvalues -- 4.46180 5.97999 6.39846 6.43013 6.48861 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22903 9.28031 9.46732 Alpha virt. eigenvalues -- 11.54161 11.68323 11.73893 23.84950 23.89965 Alpha virt. eigenvalues -- 23.96693 23.99071 24.01637 24.05130 66.89881 Alpha virt. eigenvalues -- 141.47673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565196 0.298640 0.091666 -0.118859 0.139514 -0.027095 2 Si 0.298640 11.496284 0.259588 -0.068171 -0.130383 -0.003260 3 C 0.091666 0.259588 5.711856 0.046536 -0.023760 0.011822 4 C -0.118859 -0.068171 0.046536 5.392546 0.110019 -0.037345 5 C 0.139514 -0.130383 -0.023760 0.110019 5.464565 0.412108 6 H -0.027095 -0.003260 0.011822 -0.037345 0.412108 0.606354 7 H -0.058408 0.025264 -0.015598 -0.032816 0.417690 -0.039967 8 H -0.000882 0.023582 -0.075579 0.468456 -0.076221 -0.008188 9 H 0.013359 0.002295 -0.018194 0.386698 -0.027353 -0.000975 10 H -0.010384 -0.016090 0.392309 -0.040498 0.015677 -0.000191 11 H -0.005381 -0.024147 0.394539 -0.029932 0.016839 -0.000183 12 F 0.034291 0.308938 0.027429 -0.020973 -0.021046 -0.000086 13 C -0.042926 0.287392 -0.027477 0.029583 -0.033972 -0.001355 14 C -0.019927 -0.043485 -0.017614 0.021762 0.033631 0.000594 15 H -0.002735 0.006668 -0.002669 -0.001686 -0.000419 0.000026 16 H 0.001399 -0.002552 0.000444 0.001055 -0.000639 -0.000002 17 H -0.002125 0.006582 0.000461 -0.004265 0.000566 0.000003 18 H -0.008917 -0.022817 -0.000597 -0.000509 0.000935 -0.000000 19 H 0.001406 -0.008389 -0.013211 -0.000726 -0.000772 0.000010 20 H 0.391101 -0.046128 -0.003050 0.014595 0.005470 -0.001842 21 H 0.397531 0.019544 -0.016243 0.021319 -0.085777 -0.011231 7 8 9 10 11 12 1 C -0.058408 -0.000882 0.013359 -0.010384 -0.005381 0.034291 2 Si 0.025264 0.023582 0.002295 -0.016090 -0.024147 0.308938 3 C -0.015598 -0.075579 -0.018194 0.392309 0.394539 0.027429 4 C -0.032816 0.468456 0.386698 -0.040498 -0.029932 -0.020973 5 C 0.417690 -0.076221 -0.027353 0.015677 0.016839 -0.021046 6 H -0.039967 -0.008188 -0.000975 -0.000191 -0.000183 -0.000086 7 H 0.592706 0.007951 -0.008217 0.000920 -0.000209 -0.000994 8 H 0.007951 0.600218 -0.039946 0.007414 -0.010778 -0.000141 9 H -0.008217 -0.039946 0.604901 -0.011789 -0.000585 -0.000024 10 H 0.000920 0.007414 -0.011789 0.561196 -0.029347 -0.002448 11 H -0.000209 -0.010778 -0.000585 -0.029347 0.572452 0.000769 12 F -0.000994 -0.000141 -0.000024 -0.002448 0.000769 9.230723 13 C 0.000015 -0.000914 -0.000656 -0.002955 0.007231 -0.063602 14 C -0.000454 -0.000259 -0.000057 0.003338 -0.006292 0.014814 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000102 -0.000153 17 H 0.000007 0.000144 0.000031 0.000001 0.000895 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000057 -0.000391 19 H 0.000005 0.000038 -0.000004 0.000085 0.000715 0.000985 20 H -0.009013 -0.000131 -0.000195 -0.000029 0.000027 -0.001219 21 H 0.007826 0.000594 -0.000095 -0.000173 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042926 -0.019927 -0.002735 0.001399 -0.002125 -0.008917 2 Si 0.287392 -0.043485 0.006668 -0.002552 0.006582 -0.022817 3 C -0.027477 -0.017614 -0.002669 0.000444 0.000461 -0.000597 4 C 0.029583 0.021762 -0.001686 0.001055 -0.004265 -0.000509 5 C -0.033972 0.033631 -0.000419 -0.000639 0.000566 0.000935 6 H -0.001355 0.000594 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000015 -0.000454 0.000005 0.000000 0.000007 0.000010 8 H -0.000914 -0.000259 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000656 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002955 0.003338 -0.000029 0.000002 0.000001 -0.000050 11 H 0.007231 -0.006292 0.000118 -0.000102 0.000895 -0.000057 12 F -0.063602 0.014814 -0.000052 -0.000153 -0.000046 -0.000391 13 C 5.910845 -0.213108 -0.056941 -0.007558 -0.063307 0.408212 14 C -0.213108 5.461574 0.426744 0.384170 0.430386 -0.037658 15 H -0.056941 0.426744 0.575442 -0.030959 -0.034853 -0.005488 16 H -0.007558 0.384170 -0.030959 0.579814 -0.031294 -0.007507 17 H -0.063307 0.430386 -0.034853 -0.031294 0.573633 0.007675 18 H 0.408212 -0.037658 -0.005488 -0.007507 0.007675 0.572362 19 H 0.393525 -0.035409 0.007518 -0.008092 -0.004805 -0.031923 20 H -0.000913 0.004184 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006409 -0.009384 0.002341 -0.000077 0.000160 0.000770 19 20 21 1 C 0.001406 0.391101 0.397531 2 Si -0.008389 -0.046128 0.019544 3 C -0.013211 -0.003050 -0.016243 4 C -0.000726 0.014595 0.021319 5 C -0.000772 0.005470 -0.085777 6 H 0.000010 -0.001842 -0.011231 7 H 0.000005 -0.009013 0.007826 8 H 0.000038 -0.000131 0.000594 9 H -0.000004 -0.000195 -0.000095 10 H 0.000085 -0.000029 -0.000173 11 H 0.000715 0.000027 -0.000107 12 F 0.000985 -0.001219 0.000804 13 C 0.393525 -0.000913 0.006409 14 C -0.035409 0.004184 -0.009384 15 H 0.007518 -0.000064 0.002341 16 H -0.008092 -0.000002 -0.000077 17 H -0.004805 -0.000017 0.000160 18 H -0.031923 0.000082 0.000770 19 H 0.571057 -0.000090 -0.000058 20 H -0.000090 0.559578 -0.031281 21 H -0.000058 -0.031281 0.580912 Mulliken charges: 1 1 C -0.636463 2 Si 1.630647 3 C -0.722658 4 C -0.136787 5 C -0.216671 6 H 0.100802 7 H 0.113277 8 H 0.104682 9 H 0.100799 10 H 0.133043 11 H 0.113535 12 F -0.507579 13 C -0.527527 14 C -0.397553 15 H 0.117077 16 H 0.122063 17 H 0.120168 18 H 0.125854 19 H 0.128135 20 H 0.118940 21 H 0.116215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401308 2 Si 1.630647 3 C -0.476079 4 C 0.068693 5 C -0.002592 12 F -0.507579 13 C -0.273538 14 C -0.038245 APT charges: 1 1 C -0.291433 2 Si 1.589681 3 C -0.290988 4 C 0.116209 5 C 0.116783 6 H -0.057767 7 H -0.039821 8 H -0.043494 9 H -0.054152 10 H -0.015657 11 H -0.002797 12 F -0.713586 13 C -0.273353 14 C 0.085123 15 H -0.014321 16 H -0.033041 17 H -0.014756 18 H -0.021505 19 H -0.022494 20 H -0.010536 21 H -0.008093 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310062 2 Si 1.589681 3 C -0.309442 4 C 0.018562 5 C 0.019195 12 F -0.713586 13 C -0.317352 14 C 0.023004 Electronic spatial extent (au): = 1261.1763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1636 Y= -1.8895 Z= 0.2237 Tot= 1.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2316 YY= -63.2959 ZZ= -57.2039 XY= 0.9115 XZ= -0.1697 YZ= 0.5885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6789 YY= -4.3854 ZZ= 1.7065 XY= 0.9115 XZ= -0.1697 YZ= 0.5885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6298 YYY= 2.5934 ZZZ= -1.8500 XYY= 1.7585 XXY= 7.1264 XXZ= -1.6513 XZZ= -2.3702 YZZ= 6.5595 YYZ= 1.8957 XYZ= -1.0286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1576 YYYY= -477.0631 ZZZZ= -333.4350 XXXY= -3.1623 XXXZ= -3.0822 YYYX= -1.4028 YYYZ= 0.2535 ZZZX= 1.0646 ZZZY= -3.3497 XXYY= -232.4657 XXZZ= -211.0951 YYZZ= -123.7684 XXYZ= -2.4182 YYXZ= 1.2485 ZZXY= -1.2728 N-N= 4.865789755759D+02 E-N=-2.449460215836D+03 KE= 6.240370385479D+02 Exact polarizability: 102.777 -1.188 85.454 0.212 0.968 86.883 Approx polarizability: 131.211 -1.749 123.942 0.041 -0.068 124.037 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 0.000050584 0.000044990 -0.000005782 2 14 0.000026699 -0.000071598 0.000031914 3 6 0.000324789 -0.000351970 0.001274278 4 6 -0.000016709 -0.000104744 0.000228078 5 6 0.000217879 -0.000053427 -0.000078314 6 1 -0.000094724 -0.000074368 0.000029110 7 1 -0.000121268 0.000069427 -0.000023201 8 1 -0.000113486 0.000047608 0.000040667 9 1 -0.000017567 0.000154428 -0.000035864 10 1 -0.000497892 -0.000330911 -0.000800717 11 1 0.000247877 0.000671917 -0.000700995 12 9 0.000011866 0.000014357 -0.000002475 13 6 -0.000092324 0.000143410 -0.000027364 14 6 0.000003582 0.000129937 -0.000053826 15 1 -0.000051966 -0.000061692 -0.000007819 16 1 0.000012042 -0.000050239 0.000054867 17 1 0.000009851 -0.000021875 0.000021354 18 1 0.000060456 -0.000074680 0.000083263 19 1 0.000058046 -0.000074526 -0.000071958 20 1 -0.000023689 -0.000017626 0.000027331 21 1 0.000005954 0.000011582 0.000017452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274278 RMS 0.000256982 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 486.5805290065 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000072 -0.000096 0.000042 Rot= 1.000000 -0.000000 0.000003 -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) = -626.034449044 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 0.62792815D+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= 6.63D+01 1.74D+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= 4.46D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.81D-02 2.89D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.36D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10962 -24.64782 -10.17174 -10.17087 -10.17071 Alpha occ. eigenvalues -- -10.16104 -10.15279 -10.15257 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63687 -3.63619 -1.16477 -0.80771 -0.76288 Alpha occ. eigenvalues -- -0.71200 -0.65125 -0.62376 -0.57005 -0.51302 Alpha occ. eigenvalues -- -0.47215 -0.46864 -0.45146 -0.43849 -0.43135 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37833 -0.37585 -0.36800 Alpha occ. eigenvalues -- -0.35983 -0.35474 -0.34040 -0.33046 -0.28875 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00844 0.00790 0.01415 0.01731 0.02563 Alpha virt. eigenvalues -- 0.03859 0.04256 0.04936 0.05360 0.05669 Alpha virt. eigenvalues -- 0.06875 0.07181 0.07503 0.08867 0.09004 Alpha virt. eigenvalues -- 0.09895 0.10225 0.10442 0.10898 0.12182 Alpha virt. eigenvalues -- 0.12247 0.12923 0.13099 0.13626 0.14218 Alpha virt. eigenvalues -- 0.14393 0.14939 0.15252 0.16142 0.17421 Alpha virt. eigenvalues -- 0.17625 0.18217 0.19564 0.20338 0.20782 Alpha virt. eigenvalues -- 0.21174 0.21911 0.22979 0.23757 0.24731 Alpha virt. eigenvalues -- 0.25465 0.26346 0.27778 0.28763 0.29134 Alpha virt. eigenvalues -- 0.29810 0.30368 0.31739 0.33202 0.34124 Alpha virt. eigenvalues -- 0.34232 0.34821 0.35721 0.36656 0.38193 Alpha virt. eigenvalues -- 0.38778 0.39364 0.41737 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46490 0.46951 0.47251 0.48617 Alpha virt. eigenvalues -- 0.52117 0.53038 0.53773 0.54494 0.55792 Alpha virt. eigenvalues -- 0.56742 0.57606 0.59129 0.60170 0.61147 Alpha virt. eigenvalues -- 0.62015 0.62513 0.63763 0.64071 0.65550 Alpha virt. eigenvalues -- 0.66368 0.67416 0.67805 0.70164 0.71178 Alpha virt. eigenvalues -- 0.71521 0.72964 0.73704 0.74212 0.74964 Alpha virt. eigenvalues -- 0.75083 0.75285 0.77344 0.78780 0.81011 Alpha virt. eigenvalues -- 0.82304 0.84543 0.87352 0.89118 0.90823 Alpha virt. eigenvalues -- 0.91375 0.93661 0.95361 0.96969 1.01117 Alpha virt. eigenvalues -- 1.02412 1.04563 1.05664 1.07069 1.09975 Alpha virt. eigenvalues -- 1.12117 1.14541 1.17267 1.18967 1.20862 Alpha virt. eigenvalues -- 1.23268 1.23716 1.25509 1.27686 1.29234 Alpha virt. eigenvalues -- 1.30107 1.31248 1.31614 1.34080 1.38584 Alpha virt. eigenvalues -- 1.38837 1.39763 1.39997 1.41679 1.45633 Alpha virt. eigenvalues -- 1.47298 1.48561 1.49192 1.50194 1.52294 Alpha virt. eigenvalues -- 1.58028 1.66356 1.67299 1.69510 1.70871 Alpha virt. eigenvalues -- 1.72971 1.76164 1.79927 1.81835 1.83220 Alpha virt. eigenvalues -- 1.84418 1.85578 1.86239 1.88298 1.89817 Alpha virt. eigenvalues -- 1.92622 1.94761 1.96094 1.99106 2.01786 Alpha virt. eigenvalues -- 2.04331 2.07633 2.09455 2.13631 2.14781 Alpha virt. eigenvalues -- 2.16246 2.17787 2.21156 2.22211 2.23658 Alpha virt. eigenvalues -- 2.25181 2.26076 2.26536 2.28134 2.30184 Alpha virt. eigenvalues -- 2.31998 2.32794 2.35853 2.36151 2.37935 Alpha virt. eigenvalues -- 2.40329 2.41745 2.44476 2.44953 2.46917 Alpha virt. eigenvalues -- 2.52253 2.55827 2.56861 2.61343 2.64179 Alpha virt. eigenvalues -- 2.72562 2.74254 2.74730 2.77026 2.78348 Alpha virt. eigenvalues -- 2.80521 2.81660 2.82796 2.83618 2.85125 Alpha virt. eigenvalues -- 2.86572 2.89671 2.91912 2.99946 3.02752 Alpha virt. eigenvalues -- 3.11945 3.19865 3.21977 3.23142 3.25846 Alpha virt. eigenvalues -- 3.27578 3.28582 3.31881 3.34356 3.38735 Alpha virt. eigenvalues -- 3.38833 3.41064 3.44271 3.45014 3.45821 Alpha virt. eigenvalues -- 3.49111 3.51528 3.53048 3.55041 3.55889 Alpha virt. eigenvalues -- 3.56952 3.59723 3.61071 3.62680 3.63786 Alpha virt. eigenvalues -- 3.64857 3.66646 3.68759 3.74361 3.75840 Alpha virt. eigenvalues -- 3.79433 3.81506 3.86391 3.89832 3.92600 Alpha virt. eigenvalues -- 4.18887 4.19565 4.21262 4.22493 4.23606 Alpha virt. eigenvalues -- 4.27873 4.31320 4.39533 4.41676 4.42356 Alpha virt. eigenvalues -- 4.46300 5.98033 6.39844 6.43016 6.48872 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22894 9.28007 9.46739 Alpha virt. eigenvalues -- 11.54162 11.68289 11.73843 23.84948 23.89921 Alpha virt. eigenvalues -- 23.96665 23.99096 24.01565 24.05149 66.89885 Alpha virt. eigenvalues -- 141.47729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565743 0.297448 0.092818 -0.118869 0.138995 -0.027183 2 Si 0.297448 11.497884 0.258741 -0.068207 -0.129838 -0.003175 3 C 0.092818 0.258741 5.710009 0.046615 -0.023792 0.011741 4 C -0.118869 -0.068207 0.046615 5.393424 0.109644 -0.037378 5 C 0.138995 -0.129838 -0.023792 0.109644 5.464755 0.412102 6 H -0.027183 -0.003175 0.011741 -0.037378 0.412102 0.606360 7 H -0.058483 0.025274 -0.015507 -0.032932 0.417778 -0.039848 8 H -0.000820 0.023666 -0.075786 0.468357 -0.076124 -0.008185 9 H 0.013361 0.002249 -0.018071 0.386609 -0.027456 -0.000989 10 H -0.010165 -0.016222 0.392452 -0.039887 0.015316 -0.000184 11 H -0.005421 -0.024185 0.394958 -0.029626 0.016793 -0.000181 12 F 0.034409 0.308558 0.027571 -0.021105 -0.021014 -0.000085 13 C -0.042661 0.288521 -0.027362 0.030223 -0.034154 -0.001345 14 C -0.019850 -0.044695 -0.017664 0.021677 0.033626 0.000587 15 H -0.002750 0.006805 -0.002690 -0.001725 -0.000401 0.000027 16 H 0.001422 -0.002498 0.000448 0.001057 -0.000647 -0.000002 17 H -0.002183 0.006594 0.000560 -0.004338 0.000621 0.000003 18 H -0.008962 -0.022503 -0.000617 -0.000568 0.000947 -0.000000 19 H 0.001301 -0.007975 -0.013319 -0.000812 -0.000741 0.000011 20 H 0.390922 -0.046119 -0.003162 0.014667 0.005730 -0.001844 21 H 0.397730 0.019540 -0.016117 0.021145 -0.085706 -0.011229 7 8 9 10 11 12 1 C -0.058483 -0.000820 0.013361 -0.010165 -0.005421 0.034409 2 Si 0.025274 0.023666 0.002249 -0.016222 -0.024185 0.308558 3 C -0.015507 -0.075786 -0.018071 0.392452 0.394958 0.027571 4 C -0.032932 0.468357 0.386609 -0.039887 -0.029626 -0.021105 5 C 0.417778 -0.076124 -0.027456 0.015316 0.016793 -0.021014 6 H -0.039848 -0.008185 -0.000989 -0.000184 -0.000181 -0.000085 7 H 0.592574 0.007950 -0.008209 0.000925 -0.000212 -0.000997 8 H 0.007950 0.600057 -0.039805 0.007414 -0.010788 -0.000141 9 H -0.008209 -0.039805 0.604894 -0.011763 -0.000574 -0.000025 10 H 0.000925 0.007414 -0.011763 0.561424 -0.030061 -0.002442 11 H -0.000212 -0.010788 -0.000574 -0.030061 0.572517 0.000766 12 F -0.000997 -0.000141 -0.000025 -0.002442 0.000766 9.230664 13 C -0.000017 -0.001033 -0.000653 -0.002991 0.007184 -0.063535 14 C -0.000442 -0.000193 -0.000059 0.003393 -0.006259 0.014757 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000147 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000054 -0.000425 19 H 0.000005 0.000039 -0.000004 0.000085 0.000729 0.000950 20 H -0.009023 -0.000134 -0.000195 -0.000028 0.000028 -0.001227 21 H 0.007827 0.000601 -0.000092 -0.000172 -0.000107 0.000807 13 14 15 16 17 18 1 C -0.042661 -0.019850 -0.002750 0.001422 -0.002183 -0.008962 2 Si 0.288521 -0.044695 0.006805 -0.002498 0.006594 -0.022503 3 C -0.027362 -0.017664 -0.002690 0.000448 0.000560 -0.000617 4 C 0.030223 0.021677 -0.001725 0.001057 -0.004338 -0.000568 5 C -0.034154 0.033626 -0.000401 -0.000647 0.000621 0.000947 6 H -0.001345 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000017 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.001033 -0.000193 -0.000039 -0.000009 0.000147 0.000008 9 H -0.000653 -0.000059 -0.000002 -0.000001 0.000031 0.000009 10 H -0.002991 0.003393 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007184 -0.006259 0.000119 -0.000101 0.000879 -0.000054 12 F -0.063535 0.014757 -0.000052 -0.000153 -0.000047 -0.000425 13 C 5.908625 -0.210790 -0.056980 -0.007801 -0.063344 0.408042 14 C -0.210790 5.460572 0.426571 0.384428 0.430298 -0.038559 15 H -0.056980 0.426571 0.575595 -0.031064 -0.034725 -0.005425 16 H -0.007801 0.384428 -0.031064 0.579907 -0.031330 -0.007546 17 H -0.063344 0.430298 -0.034725 -0.031330 0.573558 0.007696 18 H 0.408042 -0.038559 -0.005425 -0.007546 0.007696 0.572163 19 H 0.393453 -0.036327 0.007538 -0.008134 -0.004733 -0.030930 20 H -0.000865 0.004184 -0.000065 -0.000002 -0.000018 0.000075 21 H 0.006146 -0.009259 0.002339 -0.000078 0.000163 0.000790 19 20 21 1 C 0.001301 0.390922 0.397730 2 Si -0.007975 -0.046119 0.019540 3 C -0.013319 -0.003162 -0.016117 4 C -0.000812 0.014667 0.021145 5 C -0.000741 0.005730 -0.085706 6 H 0.000011 -0.001844 -0.011229 7 H 0.000005 -0.009023 0.007827 8 H 0.000039 -0.000134 0.000601 9 H -0.000004 -0.000195 -0.000092 10 H 0.000085 -0.000028 -0.000172 11 H 0.000729 0.000028 -0.000107 12 F 0.000950 -0.001227 0.000807 13 C 0.393453 -0.000865 0.006146 14 C -0.036327 0.004184 -0.009259 15 H 0.007538 -0.000065 0.002339 16 H -0.008134 -0.000002 -0.000078 17 H -0.004733 -0.000018 0.000163 18 H -0.030930 0.000075 0.000790 19 H 0.570808 -0.000091 -0.000055 20 H -0.000091 0.559653 -0.031465 21 H -0.000055 -0.031465 0.580952 Mulliken charges: 1 1 C -0.636801 2 Si 1.630136 3 C -0.721828 4 C -0.137970 5 C -0.216435 6 H 0.100799 7 H 0.113317 8 H 0.104817 9 H 0.100745 10 H 0.132987 11 H 0.113595 12 F -0.507234 13 C -0.528664 14 C -0.395995 15 H 0.116947 16 H 0.122103 17 H 0.120163 18 H 0.125899 19 H 0.128201 20 H 0.118979 21 H 0.116239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401584 2 Si 1.630136 3 C -0.475245 4 C 0.067592 5 C -0.002320 12 F -0.507234 13 C -0.274563 14 C -0.036782 APT charges: 1 1 C -0.291432 2 Si 1.589718 3 C -0.290773 4 C 0.116039 5 C 0.116843 6 H -0.057630 7 H -0.039617 8 H -0.043241 9 H -0.053948 10 H -0.016268 11 H -0.003274 12 F -0.713716 13 C -0.273791 14 C 0.085423 15 H -0.014532 16 H -0.033250 17 H -0.014859 18 H -0.020882 19 H -0.021880 20 H -0.010680 21 H -0.008250 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310362 2 Si 1.589718 3 C -0.310315 4 C 0.018850 5 C 0.019596 12 F -0.713716 13 C -0.316553 14 C 0.022783 Electronic spatial extent (au): = 1261.1481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1581 Y= -1.8914 Z= 0.2209 Tot= 1.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2664 YY= -63.3257 ZZ= -57.1468 XY= 0.9151 XZ= -0.1728 YZ= 0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6466 YY= -4.4128 ZZ= 1.7662 XY= 0.9151 XZ= -0.1728 YZ= 0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4927 YYY= 2.6132 ZZZ= -1.9193 XYY= 1.7948 XXY= 7.0623 XXZ= -1.6475 XZZ= -2.4028 YZZ= 6.5731 YYZ= 1.9173 XYZ= -1.0276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6217 YYYY= -477.0599 ZZZZ= -333.1804 XXXY= -3.0399 XXXZ= -3.0815 YYYX= -1.4549 YYYZ= 0.2388 ZZZX= 1.0079 ZZZY= -3.3479 XXYY= -232.5529 XXZZ= -210.9602 YYZZ= -123.8373 XXYZ= -2.4027 YYXZ= 1.2657 ZZXY= -1.3318 N-N= 4.865805290065D+02 E-N=-2.449464069694D+03 KE= 6.240374203819D+02 Exact polarizability: 102.747 -1.145 85.431 0.207 0.957 86.936 Approx polarizability: 131.154 -1.687 123.884 0.037 -0.087 124.146 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 -0.000119232 0.000028355 0.000233071 2 14 0.000036265 -0.000108980 0.000016552 3 6 0.000028900 -0.000002924 0.000163470 4 6 -0.000045804 0.000019789 0.000018886 5 6 0.000015353 -0.000022204 0.000024880 6 1 0.000013556 0.000003442 -0.000002585 7 1 0.000001888 -0.000000649 0.000011352 8 1 0.000018124 -0.000010642 -0.000005762 9 1 -0.000005135 -0.000011428 0.000002727 10 1 -0.000058939 -0.000045140 -0.000109295 11 1 0.000042848 0.000080008 -0.000089799 12 9 0.000010163 0.000020983 -0.000003531 13 6 0.000718180 -0.001134422 0.000065339 14 6 0.000192804 0.000080945 -0.000026733 15 1 -0.000001159 -0.000077976 -0.000029819 16 1 0.000014056 0.000042699 0.000010853 17 1 0.000017383 -0.000061399 0.000040305 18 1 -0.000512821 0.000550335 -0.000669455 19 1 -0.000477032 0.000656137 0.000604803 20 1 0.000092067 0.000098705 -0.000110125 21 1 0.000018536 -0.000105633 -0.000145135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134422 RMS 0.000255631 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 486.5774899732 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000072 0.000096 -0.000042 Rot= 1.000000 0.000000 -0.000003 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) = -626.034449011 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63136346D+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= 6.63D+01 1.76D+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= 4.45D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.81D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.72D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10967 -24.64782 -10.17173 -10.17084 -10.17079 Alpha occ. eigenvalues -- -10.16096 -10.15277 -10.15253 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16475 -0.80768 -0.76296 Alpha occ. eigenvalues -- -0.71197 -0.65125 -0.62411 -0.57001 -0.51310 Alpha occ. eigenvalues -- -0.47216 -0.46857 -0.45023 -0.43890 -0.43129 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37858 -0.37662 -0.36823 Alpha occ. eigenvalues -- -0.35858 -0.35470 -0.34037 -0.33043 -0.28915 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00841 0.00791 0.01414 0.01740 0.02555 Alpha virt. eigenvalues -- 0.03852 0.04261 0.04942 0.05362 0.05666 Alpha virt. eigenvalues -- 0.06874 0.07181 0.07514 0.08870 0.09008 Alpha virt. eigenvalues -- 0.09888 0.10220 0.10450 0.10898 0.12181 Alpha virt. eigenvalues -- 0.12251 0.12927 0.13112 0.13632 0.14201 Alpha virt. eigenvalues -- 0.14389 0.14943 0.15258 0.16149 0.17425 Alpha virt. eigenvalues -- 0.17568 0.18214 0.19567 0.20331 0.20774 Alpha virt. eigenvalues -- 0.21190 0.21920 0.22980 0.23774 0.24746 Alpha virt. eigenvalues -- 0.25460 0.26363 0.27777 0.28765 0.29187 Alpha virt. eigenvalues -- 0.29837 0.30387 0.31743 0.33208 0.34103 Alpha virt. eigenvalues -- 0.34245 0.34817 0.35611 0.36663 0.38202 Alpha virt. eigenvalues -- 0.38773 0.39368 0.41728 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46481 0.46951 0.47233 0.48706 Alpha virt. eigenvalues -- 0.52121 0.53039 0.53831 0.54453 0.55814 Alpha virt. eigenvalues -- 0.56777 0.57600 0.59145 0.60152 0.61188 Alpha virt. eigenvalues -- 0.62015 0.62478 0.63768 0.64069 0.65536 Alpha virt. eigenvalues -- 0.66375 0.67373 0.67755 0.70210 0.71178 Alpha virt. eigenvalues -- 0.71525 0.72963 0.73686 0.74216 0.74964 Alpha virt. eigenvalues -- 0.75116 0.75325 0.77359 0.78807 0.81029 Alpha virt. eigenvalues -- 0.82229 0.84575 0.87334 0.89132 0.90585 Alpha virt. eigenvalues -- 0.91413 0.93530 0.95332 0.96945 1.01137 Alpha virt. eigenvalues -- 1.02378 1.04584 1.05773 1.07086 1.09990 Alpha virt. eigenvalues -- 1.12122 1.14532 1.17299 1.18951 1.20851 Alpha virt. eigenvalues -- 1.23242 1.23724 1.25507 1.27663 1.29219 Alpha virt. eigenvalues -- 1.30106 1.31268 1.31624 1.34027 1.38584 Alpha virt. eigenvalues -- 1.38831 1.39720 1.39973 1.41761 1.45646 Alpha virt. eigenvalues -- 1.47312 1.48595 1.49187 1.50203 1.52311 Alpha virt. eigenvalues -- 1.58032 1.66919 1.67388 1.69525 1.70847 Alpha virt. eigenvalues -- 1.72827 1.76258 1.79949 1.81848 1.83436 Alpha virt. eigenvalues -- 1.84386 1.85699 1.86239 1.88313 1.89905 Alpha virt. eigenvalues -- 1.92628 1.94737 1.96329 1.98910 2.01762 Alpha virt. eigenvalues -- 2.04102 2.07642 2.09461 2.13507 2.14743 Alpha virt. eigenvalues -- 2.16202 2.17565 2.21112 2.22206 2.23667 Alpha virt. eigenvalues -- 2.25238 2.26018 2.26557 2.28127 2.30208 Alpha virt. eigenvalues -- 2.32241 2.33290 2.35835 2.36283 2.37930 Alpha virt. eigenvalues -- 2.40381 2.41713 2.44563 2.44918 2.47020 Alpha virt. eigenvalues -- 2.52250 2.55817 2.56845 2.61375 2.64066 Alpha virt. eigenvalues -- 2.72525 2.74210 2.74795 2.77022 2.78280 Alpha virt. eigenvalues -- 2.80684 2.81504 2.82744 2.83726 2.85131 Alpha virt. eigenvalues -- 2.86580 2.89605 2.91900 2.99952 3.02742 Alpha virt. eigenvalues -- 3.11889 3.20121 3.21996 3.23013 3.25836 Alpha virt. eigenvalues -- 3.27567 3.28678 3.32157 3.34399 3.38459 Alpha virt. eigenvalues -- 3.38844 3.41028 3.44259 3.45038 3.45798 Alpha virt. eigenvalues -- 3.49140 3.51568 3.53078 3.55020 3.55878 Alpha virt. eigenvalues -- 3.56949 3.59748 3.61079 3.62657 3.63905 Alpha virt. eigenvalues -- 3.64862 3.66558 3.68748 3.74355 3.75859 Alpha virt. eigenvalues -- 3.79422 3.81466 3.86215 3.89822 3.92662 Alpha virt. eigenvalues -- 4.18827 4.19424 4.21261 4.22541 4.23222 Alpha virt. eigenvalues -- 4.27902 4.31303 4.39765 4.41936 4.42568 Alpha virt. eigenvalues -- 4.46288 5.97994 6.39848 6.43016 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10415 9.22909 9.28057 9.46729 Alpha virt. eigenvalues -- 11.54131 11.68322 11.73897 23.84950 23.90003 Alpha virt. eigenvalues -- 23.96678 23.99117 24.01709 24.05163 66.89879 Alpha virt. eigenvalues -- 141.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565785 0.298589 0.093324 -0.120374 0.139434 -0.027249 2 Si 0.298589 11.494809 0.258581 -0.066287 -0.130881 -0.003124 3 C 0.093324 0.258581 5.710384 0.046052 -0.023035 0.011727 4 C -0.120374 -0.066287 0.046052 5.392592 0.110402 -0.037398 5 C 0.139434 -0.130881 -0.023035 0.110402 5.464179 0.412177 6 H -0.027249 -0.003124 0.011727 -0.037398 0.412177 0.606356 7 H -0.058407 0.025348 -0.015599 -0.032931 0.417657 -0.039865 8 H -0.000736 0.023566 -0.075879 0.468470 -0.076172 -0.008183 9 H 0.013384 0.002148 -0.017925 0.386603 -0.027461 -0.000991 10 H -0.010084 -0.016168 0.392872 -0.040208 0.015328 -0.000182 11 H -0.005403 -0.024359 0.394790 -0.029108 0.016597 -0.000180 12 F 0.034485 0.308865 0.027367 -0.020890 -0.021170 -0.000085 13 C -0.042880 0.286259 -0.028017 0.029722 -0.034049 -0.001342 14 C -0.020242 -0.042180 -0.017357 0.021393 0.033795 0.000580 15 H -0.002717 0.006600 -0.002711 -0.001628 -0.000458 0.000027 16 H 0.001391 -0.002568 0.000418 0.001059 -0.000638 -0.000002 17 H -0.002124 0.006331 0.000533 -0.004226 0.000579 0.000003 18 H -0.008892 -0.023117 -0.000507 -0.000480 0.000996 -0.000001 19 H 0.001467 -0.008546 -0.013222 -0.000659 -0.000807 0.000010 20 H 0.391017 -0.045950 -0.003199 0.014633 0.005420 -0.001845 21 H 0.397437 0.019558 -0.016401 0.021528 -0.085938 -0.011246 7 8 9 10 11 12 1 C -0.058407 -0.000736 0.013384 -0.010084 -0.005403 0.034485 2 Si 0.025348 0.023566 0.002148 -0.016168 -0.024359 0.308865 3 C -0.015599 -0.075879 -0.017925 0.392872 0.394790 0.027367 4 C -0.032931 0.468470 0.386603 -0.040208 -0.029108 -0.020890 5 C 0.417657 -0.076172 -0.027461 0.015328 0.016597 -0.021170 6 H -0.039865 -0.008183 -0.000991 -0.000182 -0.000180 -0.000085 7 H 0.592652 0.007950 -0.008210 0.000920 -0.000211 -0.000991 8 H 0.007950 0.600074 -0.039830 0.007413 -0.010796 -0.000141 9 H -0.008210 -0.039830 0.604873 -0.011740 -0.000570 -0.000025 10 H 0.000920 0.007413 -0.011740 0.561379 -0.030245 -0.002428 11 H -0.000211 -0.010796 -0.000570 -0.030245 0.572449 0.000759 12 F -0.000991 -0.000141 -0.000025 -0.002428 0.000759 9.230800 13 C 0.000021 -0.000935 -0.000668 -0.003049 0.007482 -0.063583 14 C -0.000456 -0.000229 -0.000055 0.003396 -0.006327 0.014904 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000007 0.000143 0.000031 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000368 19 H 0.000005 0.000038 -0.000004 0.000090 0.000700 0.001024 20 H -0.009011 -0.000132 -0.000196 -0.000028 0.000028 -0.001215 21 H 0.007833 0.000593 -0.000097 -0.000172 -0.000106 0.000797 13 14 15 16 17 18 1 C -0.042880 -0.020242 -0.002717 0.001391 -0.002124 -0.008892 2 Si 0.286259 -0.042180 0.006600 -0.002568 0.006331 -0.023117 3 C -0.028017 -0.017357 -0.002711 0.000418 0.000533 -0.000507 4 C 0.029722 0.021393 -0.001628 0.001059 -0.004226 -0.000480 5 C -0.034049 0.033795 -0.000458 -0.000638 0.000579 0.000996 6 H -0.001342 0.000580 0.000027 -0.000002 0.000003 -0.000001 7 H 0.000021 -0.000456 0.000005 0.000000 0.000007 0.000010 8 H -0.000935 -0.000229 -0.000042 -0.000009 0.000143 0.000008 9 H -0.000668 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003049 0.003396 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007482 -0.006327 0.000118 -0.000100 0.000874 -0.000056 12 F -0.063583 0.014904 -0.000051 -0.000152 -0.000047 -0.000368 13 C 5.912891 -0.215134 -0.056922 -0.007347 -0.063197 0.408283 14 C -0.215134 5.462583 0.426918 0.383948 0.430603 -0.036950 15 H -0.056922 0.426918 0.575437 -0.030990 -0.034973 -0.005531 16 H -0.007347 0.383948 -0.030990 0.579819 -0.031207 -0.007473 17 H -0.063197 0.430603 -0.034973 -0.031207 0.573279 0.007651 18 H 0.408283 -0.036950 -0.005531 -0.007473 0.007651 0.572564 19 H 0.393518 -0.034706 0.007502 -0.008064 -0.004846 -0.032720 20 H -0.000924 0.004165 -0.000063 -0.000002 -0.000017 0.000084 21 H 0.006559 -0.009419 0.002336 -0.000077 0.000160 0.000756 19 20 21 1 C 0.001467 0.391017 0.397437 2 Si -0.008546 -0.045950 0.019558 3 C -0.013222 -0.003199 -0.016401 4 C -0.000659 0.014633 0.021528 5 C -0.000807 0.005420 -0.085938 6 H 0.000010 -0.001845 -0.011246 7 H 0.000005 -0.009011 0.007833 8 H 0.000038 -0.000132 0.000593 9 H -0.000004 -0.000196 -0.000097 10 H 0.000090 -0.000028 -0.000172 11 H 0.000700 0.000028 -0.000106 12 F 0.001024 -0.001215 0.000797 13 C 0.393518 -0.000924 0.006559 14 C -0.034706 0.004165 -0.009419 15 H 0.007502 -0.000063 0.002336 16 H -0.008064 -0.000002 -0.000077 17 H -0.004846 -0.000017 0.000160 18 H -0.032720 0.000084 0.000756 19 H 0.571349 -0.000090 -0.000060 20 H -0.000090 0.559504 -0.031138 21 H -0.000060 -0.031138 0.580903 Mulliken charges: 1 1 C -0.637207 2 Si 1.632527 3 C -0.722195 4 C -0.138265 5 C -0.215954 6 H 0.100813 7 H 0.113273 8 H 0.104831 9 H 0.100730 10 H 0.132982 11 H 0.113665 12 F -0.507854 13 C -0.526689 14 C -0.399229 15 H 0.117174 16 H 0.121994 17 H 0.120446 18 H 0.125784 19 H 0.128022 20 H 0.118958 21 H 0.116194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402055 2 Si 1.632527 3 C -0.475548 4 C 0.067296 5 C -0.001868 12 F -0.507854 13 C -0.272883 14 C -0.039615 APT charges: 1 1 C -0.291434 2 Si 1.590371 3 C -0.290645 4 C 0.115964 5 C 0.116850 6 H -0.057666 7 H -0.039679 8 H -0.043293 9 H -0.053971 10 H -0.016378 11 H -0.003356 12 F -0.713520 13 C -0.272959 14 C 0.084983 15 H -0.014320 16 H -0.033017 17 H -0.014583 18 H -0.021951 19 H -0.022960 20 H -0.010408 21 H -0.008028 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309870 2 Si 1.590371 3 C -0.310378 4 C 0.018699 5 C 0.019505 12 F -0.713520 13 C -0.317870 14 C 0.023062 Electronic spatial extent (au): = 1261.2187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1651 Y= -1.8882 Z= 0.2184 Tot= 1.9080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2180 YY= -63.2890 ZZ= -57.1900 XY= 0.8921 XZ= -0.1733 YZ= 0.5809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6810 YY= -4.3900 ZZ= 1.7090 XY= 0.8921 XZ= -0.1733 YZ= 0.5809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7300 YYY= 2.5673 ZZZ= -1.9870 XYY= 1.7211 XXY= 7.1547 XXZ= -1.6301 XZZ= -2.2884 YZZ= 6.5611 YYZ= 1.9392 XYZ= -1.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8707 YYYY= -476.9939 ZZZZ= -333.1515 XXXY= -3.3068 XXXZ= -3.0977 YYYX= -1.3362 YYYZ= 0.2371 ZZZX= 0.9826 ZZZY= -3.3470 XXYY= -232.3742 XXZZ= -211.1946 YYZZ= -123.8043 XXYZ= -2.4168 YYXZ= 1.2669 ZZXY= -1.2765 N-N= 4.865774899732D+02 E-N=-2.449458174125D+03 KE= 6.240373982540D+02 Exact polarizability: 102.755 -1.214 85.449 0.216 0.953 86.906 Approx polarizability: 131.174 -1.798 123.927 0.052 -0.096 124.063 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 0.000119332 -0.000030898 -0.000231393 2 14 -0.000037411 0.000109146 -0.000014880 3 6 -0.000028871 0.000005850 -0.000163427 4 6 0.000045689 -0.000018427 -0.000020158 5 6 -0.000015330 0.000020792 -0.000025025 6 1 -0.000013440 -0.000006080 0.000001391 7 1 -0.000001737 -0.000000272 -0.000009623 8 1 -0.000018238 0.000011235 0.000002510 9 1 0.000005028 0.000013639 -0.000004478 10 1 0.000058660 0.000048811 0.000111125 11 1 -0.000042913 -0.000075868 0.000089140 12 9 -0.000010021 -0.000020599 0.000008560 13 6 -0.000729548 0.001150214 -0.000065191 14 6 -0.000193677 -0.000082940 0.000025045 15 1 0.000001083 0.000075882 0.000027413 16 1 -0.000013979 -0.000042702 -0.000013047 17 1 -0.000017609 0.000062652 -0.000043420 18 1 0.000519337 -0.000559175 0.000664545 19 1 0.000483821 -0.000660437 -0.000595315 20 1 -0.000091940 -0.000102974 0.000112134 21 1 -0.000018235 0.000102152 0.000144090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150214 RMS 0.000257597 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 486.5796391606 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000012 -0.000113 -0.000058 Rot= 1.000000 0.000000 -0.000003 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034448222 A.U. after 6 cycles NFock= 6 Conv=0.90D-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 0.63187084D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64783 -10.17168 -10.17093 -10.17073 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15259 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16477 -0.80771 -0.76291 Alpha occ. eigenvalues -- -0.71200 -0.65126 -0.62393 -0.57007 -0.51308 Alpha occ. eigenvalues -- -0.47192 -0.46886 -0.45076 -0.43873 -0.43122 Alpha occ. eigenvalues -- -0.42219 -0.41157 -0.37839 -0.37635 -0.36815 Alpha occ. eigenvalues -- -0.35909 -0.35479 -0.34044 -0.33036 -0.28894 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01415 0.01736 0.02559 Alpha virt. eigenvalues -- 0.03850 0.04261 0.04938 0.05364 0.05671 Alpha virt. eigenvalues -- 0.06875 0.07175 0.07512 0.08868 0.09003 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10446 0.10897 0.12185 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13107 0.13630 0.14211 Alpha virt. eigenvalues -- 0.14392 0.14938 0.15260 0.16142 0.17423 Alpha virt. eigenvalues -- 0.17589 0.18217 0.19552 0.20344 0.20777 Alpha virt. eigenvalues -- 0.21182 0.21916 0.22979 0.23781 0.24723 Alpha virt. eigenvalues -- 0.25454 0.26368 0.27785 0.28768 0.29171 Alpha virt. eigenvalues -- 0.29828 0.30348 0.31732 0.33211 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34794 0.35694 0.36657 0.38210 Alpha virt. eigenvalues -- 0.38774 0.39347 0.41746 0.42017 0.43333 Alpha virt. eigenvalues -- 0.44566 0.46467 0.46965 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52136 0.53042 0.53806 0.54474 0.55810 Alpha virt. eigenvalues -- 0.56756 0.57594 0.59149 0.60142 0.61163 Alpha virt. eigenvalues -- 0.62024 0.62501 0.63763 0.64060 0.65547 Alpha virt. eigenvalues -- 0.66343 0.67404 0.67788 0.70183 0.71194 Alpha virt. eigenvalues -- 0.71515 0.72978 0.73704 0.74209 0.74950 Alpha virt. eigenvalues -- 0.75112 0.75296 0.77353 0.78786 0.81024 Alpha virt. eigenvalues -- 0.82262 0.84546 0.87345 0.89117 0.90695 Alpha virt. eigenvalues -- 0.91406 0.93566 0.95356 0.96949 1.01152 Alpha virt. eigenvalues -- 1.02371 1.04593 1.05721 1.07050 1.10011 Alpha virt. eigenvalues -- 1.12140 1.14500 1.17288 1.18975 1.20859 Alpha virt. eigenvalues -- 1.23221 1.23712 1.25507 1.27675 1.29235 Alpha virt. eigenvalues -- 1.30114 1.31261 1.31607 1.34032 1.38593 Alpha virt. eigenvalues -- 1.38845 1.39730 1.39966 1.41725 1.45673 Alpha virt. eigenvalues -- 1.47338 1.48574 1.49182 1.50219 1.52293 Alpha virt. eigenvalues -- 1.58017 1.66643 1.67325 1.69519 1.70863 Alpha virt. eigenvalues -- 1.72915 1.76205 1.79992 1.81880 1.83329 Alpha virt. eigenvalues -- 1.84378 1.85633 1.86240 1.88235 1.89877 Alpha virt. eigenvalues -- 1.92669 1.94779 1.96230 1.99059 2.01690 Alpha virt. eigenvalues -- 2.04218 2.07661 2.09450 2.13570 2.14775 Alpha virt. eigenvalues -- 2.16205 2.17668 2.21102 2.22128 2.23689 Alpha virt. eigenvalues -- 2.25182 2.26049 2.26530 2.28139 2.30338 Alpha virt. eigenvalues -- 2.32198 2.33038 2.35841 2.36209 2.37954 Alpha virt. eigenvalues -- 2.40329 2.41676 2.44487 2.44859 2.47005 Alpha virt. eigenvalues -- 2.52298 2.55773 2.56956 2.61403 2.64141 Alpha virt. eigenvalues -- 2.72495 2.74278 2.74719 2.76999 2.78342 Alpha virt. eigenvalues -- 2.80643 2.81559 2.82765 2.83675 2.85155 Alpha virt. eigenvalues -- 2.86552 2.89629 2.91911 2.99944 3.02749 Alpha virt. eigenvalues -- 3.11946 3.19987 3.22049 3.23037 3.25852 Alpha virt. eigenvalues -- 3.27547 3.28603 3.32006 3.34374 3.38582 Alpha virt. eigenvalues -- 3.38803 3.41039 3.44301 3.45055 3.45765 Alpha virt. eigenvalues -- 3.49125 3.51572 3.53096 3.55026 3.55870 Alpha virt. eigenvalues -- 3.56965 3.59685 3.61047 3.62754 3.63828 Alpha virt. eigenvalues -- 3.64841 3.66576 3.68741 3.74297 3.75887 Alpha virt. eigenvalues -- 3.79440 3.81450 3.86291 3.89837 3.92639 Alpha virt. eigenvalues -- 4.18835 4.19521 4.21228 4.22569 4.23390 Alpha virt. eigenvalues -- 4.27908 4.31231 4.39663 4.41740 4.42582 Alpha virt. eigenvalues -- 4.46307 5.98011 6.39846 6.43016 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10415 9.22903 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54149 11.68304 11.73879 23.84946 23.89964 Alpha virt. eigenvalues -- 23.96666 23.99125 24.01631 24.05169 66.89881 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565831 0.297431 0.092999 -0.119375 0.139008 -0.027593 2 Si 0.297431 11.496726 0.259397 -0.068362 -0.129604 -0.003166 3 C 0.092999 0.259397 5.709426 0.046664 -0.023144 0.011616 4 C -0.119375 -0.068362 0.046664 5.392118 0.109493 -0.037438 5 C 0.139008 -0.129604 -0.023144 0.109493 5.465947 0.412324 6 H -0.027593 -0.003166 0.011616 -0.037438 0.412324 0.606231 7 H -0.058712 0.025500 -0.015378 -0.033228 0.417513 -0.039297 8 H -0.001093 0.023386 -0.075598 0.468692 -0.075696 -0.008156 9 H 0.013423 0.002176 -0.017520 0.386122 -0.027107 -0.000993 10 H -0.010098 -0.016273 0.392709 -0.039941 0.015167 -0.000181 11 H -0.005424 -0.024276 0.395037 -0.029416 0.016685 -0.000181 12 F 0.034384 0.308590 0.027464 -0.020930 -0.021054 -0.000085 13 C -0.042685 0.287883 -0.027644 0.029696 -0.034067 -0.001346 14 C -0.019988 -0.043607 -0.017693 0.021810 0.033532 0.000577 15 H -0.002701 0.006714 -0.002703 -0.001659 -0.000455 0.000027 16 H 0.001398 -0.002502 0.000434 0.001044 -0.000638 -0.000002 17 H -0.002144 0.006424 0.000568 -0.004277 0.000612 0.000003 18 H -0.008949 -0.022777 -0.000537 -0.000568 0.001006 -0.000000 19 H 0.001396 -0.008274 -0.013270 -0.000721 -0.000769 0.000011 20 H 0.390951 -0.046088 -0.003173 0.014716 0.005565 -0.001861 21 H 0.397505 0.019655 -0.016265 0.021409 -0.085869 -0.011223 7 8 9 10 11 12 1 C -0.058712 -0.001093 0.013423 -0.010098 -0.005424 0.034384 2 Si 0.025500 0.023386 0.002176 -0.016273 -0.024276 0.308590 3 C -0.015378 -0.075598 -0.017520 0.392709 0.395037 0.027464 4 C -0.033228 0.468692 0.386122 -0.039941 -0.029416 -0.020930 5 C 0.417513 -0.075696 -0.027107 0.015167 0.016685 -0.021054 6 H -0.039297 -0.008156 -0.000993 -0.000181 -0.000181 -0.000085 7 H 0.592420 0.007950 -0.008243 0.000920 -0.000216 -0.001010 8 H 0.007950 0.600326 -0.040511 0.007416 -0.010764 -0.000140 9 H -0.008243 -0.040511 0.605143 -0.011754 -0.000552 -0.000025 10 H 0.000920 0.007416 -0.011754 0.561317 -0.030170 -0.002443 11 H -0.000216 -0.010764 -0.000552 -0.030170 0.572394 0.000759 12 F -0.001010 -0.000140 -0.000025 -0.002443 0.000759 9.230665 13 C 0.000013 -0.000879 -0.000649 -0.002992 0.007304 -0.063453 14 C -0.000455 -0.000263 -0.000055 0.003393 -0.006272 0.014781 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000402 19 H 0.000006 0.000038 -0.000004 0.000087 0.000715 0.000986 20 H -0.009041 -0.000129 -0.000195 -0.000028 0.000028 -0.001221 21 H 0.007831 0.000605 -0.000096 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042685 -0.019988 -0.002701 0.001398 -0.002144 -0.008949 2 Si 0.287883 -0.043607 0.006714 -0.002502 0.006424 -0.022777 3 C -0.027644 -0.017693 -0.002703 0.000434 0.000568 -0.000537 4 C 0.029696 0.021810 -0.001659 0.001044 -0.004277 -0.000568 5 C -0.034067 0.033532 -0.000455 -0.000638 0.000612 0.001006 6 H -0.001346 0.000577 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000455 0.000005 0.000000 0.000007 0.000010 8 H -0.000879 -0.000263 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000649 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002992 0.003393 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007304 -0.006272 0.000118 -0.000100 0.000874 -0.000054 12 F -0.063453 0.014781 -0.000051 -0.000153 -0.000047 -0.000402 13 C 5.909698 -0.212110 -0.056885 -0.007736 -0.063235 0.408132 14 C -0.212110 5.460555 0.426712 0.384274 0.430474 -0.037737 15 H -0.056885 0.426712 0.575588 -0.030932 -0.035060 -0.005491 16 H -0.007736 0.384274 -0.030932 0.579764 -0.031173 -0.007504 17 H -0.063235 0.430474 -0.035060 -0.031173 0.573480 0.007672 18 H 0.408132 -0.037737 -0.005491 -0.007504 0.007672 0.572344 19 H 0.393444 -0.035486 0.007517 -0.008096 -0.004804 -0.031826 20 H -0.000898 0.004177 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006362 -0.009355 0.002339 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001396 0.390951 0.397505 2 Si -0.008274 -0.046088 0.019655 3 C -0.013270 -0.003173 -0.016265 4 C -0.000721 0.014716 0.021409 5 C -0.000769 0.005565 -0.085869 6 H 0.000011 -0.001861 -0.011223 7 H 0.000006 -0.009041 0.007831 8 H 0.000038 -0.000129 0.000605 9 H -0.000004 -0.000195 -0.000096 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000986 -0.001221 0.000801 13 C 0.393444 -0.000898 0.006362 14 C -0.035486 0.004177 -0.009355 15 H 0.007517 -0.000064 0.002339 16 H -0.008096 -0.000002 -0.000077 17 H -0.004804 -0.000017 0.000161 18 H -0.031826 0.000080 0.000774 19 H 0.571073 -0.000091 -0.000058 20 H -0.000091 0.559626 -0.031330 21 H -0.000058 -0.031330 0.581013 Mulliken charges: 1 1 C -0.635565 2 Si 1.631047 3 C -0.723387 4 C -0.135850 5 C -0.218449 6 H 0.100734 7 H 0.113405 8 H 0.104713 9 H 0.100803 10 H 0.133122 11 H 0.113617 12 F -0.507417 13 C -0.527953 14 C -0.397265 15 H 0.117050 16 H 0.122008 17 H 0.120309 18 H 0.125864 19 H 0.128125 20 H 0.118994 21 H 0.116095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400477 2 Si 1.631047 3 C -0.476648 4 C 0.069666 5 C -0.004310 12 F -0.507417 13 C -0.273964 14 C -0.037898 APT charges: 1 1 C -0.291398 2 Si 1.590011 3 C -0.290739 4 C 0.116556 5 C 0.116429 6 H -0.057070 7 H -0.039098 8 H -0.043872 9 H -0.054656 10 H -0.016285 11 H -0.003213 12 F -0.713651 13 C -0.273291 14 C 0.085226 15 H -0.014514 16 H -0.032955 17 H -0.014811 18 H -0.021396 19 H -0.022435 20 H -0.010657 21 H -0.008180 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310235 2 Si 1.590011 3 C -0.310237 4 C 0.018028 5 C 0.020261 12 F -0.713651 13 C -0.317122 14 C 0.022946 Electronic spatial extent (au): = 1261.1750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1619 Y= -1.8928 Z= 0.2187 Tot= 1.9123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2631 YY= -63.2873 ZZ= -57.1701 XY= 0.8833 XZ= -0.1716 YZ= 0.5832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6437 YY= -4.3805 ZZ= 1.7368 XY= 0.8833 XZ= -0.1716 YZ= 0.5832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7321 YYY= 2.5560 ZZZ= -1.9501 XYY= 1.8375 XXY= 7.0784 XXZ= -1.6350 XZZ= -2.3466 YZZ= 6.5576 YYZ= 1.9171 XYZ= -1.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6053 YYYY= -477.0014 ZZZZ= -333.1416 XXXY= -3.2539 XXXZ= -3.0875 YYYX= -1.5023 YYYZ= 0.2655 ZZZX= 1.0466 ZZZY= -3.3673 XXYY= -232.3145 XXZZ= -211.1416 YYZZ= -123.8071 XXYZ= -2.4269 YYXZ= 1.2429 ZZXY= -1.3524 N-N= 4.865796391606D+02 E-N=-2.449462249828D+03 KE= 6.240374553040D+02 Exact polarizability: 102.719 -1.211 85.471 0.191 0.965 86.916 Approx polarizability: 131.114 -1.796 123.964 0.018 -0.079 124.092 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 -0.000095400 0.000027306 -0.000007290 2 14 -0.000039768 -0.000016078 0.000056290 3 6 0.000070750 -0.000057448 -0.000068274 4 6 0.000380584 -0.001038094 -0.000362184 5 6 -0.000798281 -0.000273363 -0.000318190 6 1 0.000465208 0.000462125 -0.000043362 7 1 0.000486283 -0.000245715 0.000390654 8 1 -0.000635013 0.000334618 0.000436088 9 1 0.000132856 0.000814546 -0.000070354 10 1 0.000002225 0.000011916 0.000019161 11 1 -0.000014858 -0.000015305 0.000017181 12 9 0.000003948 0.000010187 -0.000005831 13 6 0.000120341 -0.000002946 -0.000010504 14 6 0.000215552 -0.000053373 -0.000003500 15 1 -0.000155368 0.000106765 0.000129839 16 1 0.000036562 -0.000133472 0.000008202 17 1 -0.000161891 0.000083911 -0.000142059 18 1 -0.000014155 0.000001326 -0.000013726 19 1 -0.000021993 -0.000000780 0.000017317 20 1 0.000009828 0.000005677 -0.000012462 21 1 0.000012592 -0.000021803 -0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038094 RMS 0.000271980 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 486.5784236447 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000012 0.000113 0.000058 Rot= 1.000000 -0.000000 0.000003 -0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034448238 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.62701798D+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= 6.63D+01 1.75D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.12D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.52D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64781 -10.17180 -10.17079 -10.17077 Alpha occ. eigenvalues -- -10.16099 -10.15281 -10.15251 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62394 -0.57000 -0.51304 Alpha occ. eigenvalues -- -0.47240 -0.46835 -0.45094 -0.43866 -0.43142 Alpha occ. eigenvalues -- -0.42213 -0.41149 -0.37848 -0.37615 -0.36809 Alpha occ. eigenvalues -- -0.35934 -0.35465 -0.34032 -0.33050 -0.28896 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01413 0.01735 0.02558 Alpha virt. eigenvalues -- 0.03860 0.04257 0.04940 0.05358 0.05664 Alpha virt. eigenvalues -- 0.06874 0.07186 0.07505 0.08869 0.09010 Alpha virt. eigenvalues -- 0.09893 0.10223 0.10446 0.10899 0.12177 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13104 0.13628 0.14208 Alpha virt. eigenvalues -- 0.14390 0.14944 0.15250 0.16149 0.17424 Alpha virt. eigenvalues -- 0.17603 0.18213 0.19578 0.20325 0.20779 Alpha virt. eigenvalues -- 0.21182 0.21915 0.22980 0.23750 0.24752 Alpha virt. eigenvalues -- 0.25471 0.26340 0.27771 0.28763 0.29148 Alpha virt. eigenvalues -- 0.29818 0.30405 0.31750 0.33200 0.34107 Alpha virt. eigenvalues -- 0.34241 0.34844 0.35637 0.36663 0.38185 Alpha virt. eigenvalues -- 0.38777 0.39384 0.41721 0.42029 0.43341 Alpha virt. eigenvalues -- 0.44567 0.46505 0.46937 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52103 0.53037 0.53798 0.54473 0.55795 Alpha virt. eigenvalues -- 0.56762 0.57613 0.59123 0.60180 0.61171 Alpha virt. eigenvalues -- 0.62006 0.62489 0.63768 0.64081 0.65538 Alpha virt. eigenvalues -- 0.66400 0.67387 0.67767 0.70191 0.71161 Alpha virt. eigenvalues -- 0.71531 0.72951 0.73686 0.74219 0.74980 Alpha virt. eigenvalues -- 0.75085 0.75315 0.77350 0.78800 0.81016 Alpha virt. eigenvalues -- 0.82271 0.84571 0.87342 0.89133 0.90715 Alpha virt. eigenvalues -- 0.91382 0.93617 0.95336 0.96965 1.01103 Alpha virt. eigenvalues -- 1.02419 1.04557 1.05718 1.07105 1.09951 Alpha virt. eigenvalues -- 1.12101 1.14573 1.17280 1.18942 1.20853 Alpha virt. eigenvalues -- 1.23289 1.23730 1.25510 1.27675 1.29220 Alpha virt. eigenvalues -- 1.30097 1.31255 1.31630 1.34074 1.38573 Alpha virt. eigenvalues -- 1.38823 1.39751 1.40007 1.41715 1.45604 Alpha virt. eigenvalues -- 1.47272 1.48582 1.49197 1.50178 1.52312 Alpha virt. eigenvalues -- 1.58044 1.66679 1.67312 1.69516 1.70850 Alpha virt. eigenvalues -- 1.72881 1.76221 1.79886 1.81797 1.83334 Alpha virt. eigenvalues -- 1.84424 1.85642 1.86236 1.88381 1.89850 Alpha virt. eigenvalues -- 1.92587 1.94722 1.96184 1.98962 2.01861 Alpha virt. eigenvalues -- 2.04211 2.07615 2.09465 2.13571 2.14749 Alpha virt. eigenvalues -- 2.16242 2.17684 2.21165 2.22283 2.23634 Alpha virt. eigenvalues -- 2.25228 2.26048 2.26562 2.28122 2.30049 Alpha virt. eigenvalues -- 2.32081 2.33032 2.35841 2.36215 2.37911 Alpha virt. eigenvalues -- 2.40390 2.41774 2.44549 2.45019 2.46919 Alpha virt. eigenvalues -- 2.52205 2.55878 2.56754 2.61317 2.64105 Alpha virt. eigenvalues -- 2.72593 2.74196 2.74805 2.77055 2.78273 Alpha virt. eigenvalues -- 2.80565 2.81614 2.82773 2.83661 2.85102 Alpha virt. eigenvalues -- 2.86601 2.89648 2.91906 2.99955 3.02741 Alpha virt. eigenvalues -- 3.11888 3.20007 3.21917 3.23118 3.25833 Alpha virt. eigenvalues -- 3.27603 3.28663 3.32028 3.34379 3.38635 Alpha virt. eigenvalues -- 3.38861 3.41047 3.44218 3.44988 3.45861 Alpha virt. eigenvalues -- 3.49127 3.51526 3.53028 3.55029 3.55896 Alpha virt. eigenvalues -- 3.56937 3.59783 3.61101 3.62585 3.63860 Alpha virt. eigenvalues -- 3.64878 3.66623 3.68777 3.74422 3.75812 Alpha virt. eigenvalues -- 3.79416 3.81524 3.86310 3.89818 3.92622 Alpha virt. eigenvalues -- 4.18885 4.19478 4.21294 4.22464 4.23437 Alpha virt. eigenvalues -- 4.27850 4.31395 4.39635 4.41907 4.42310 Alpha virt. eigenvalues -- 4.46280 5.98016 6.39847 6.43016 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10413 9.22900 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54144 11.68304 11.73860 23.84951 23.89964 Alpha virt. eigenvalues -- 23.96677 23.99088 24.01642 24.05145 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565690 0.298622 0.093179 -0.119911 0.139417 -0.026833 2 Si 0.298622 11.495952 0.257906 -0.066106 -0.131127 -0.003134 3 C 0.093179 0.257906 5.710982 0.045986 -0.023697 0.011857 4 C -0.119911 -0.066106 0.045986 5.393932 0.110592 -0.037336 5 C 0.139417 -0.131127 -0.023697 0.110592 5.462984 0.411935 6 H -0.026833 -0.003134 0.011857 -0.037336 0.411935 0.606504 7 H -0.058181 0.025129 -0.015732 -0.032639 0.417912 -0.040423 8 H -0.000469 0.023857 -0.076069 0.468106 -0.076595 -0.008213 9 H 0.013329 0.002221 -0.018467 0.387057 -0.027807 -0.000987 10 H -0.010155 -0.016111 0.392617 -0.040160 0.015480 -0.000185 11 H -0.005399 -0.024272 0.394717 -0.029319 0.016703 -0.000180 12 F 0.034514 0.308835 0.027479 -0.021066 -0.021133 -0.000085 13 C -0.042862 0.286907 -0.027757 0.030243 -0.034142 -0.001340 14 C -0.020109 -0.043258 -0.017311 0.021256 0.033899 0.000589 15 H -0.002765 0.006687 -0.002698 -0.001693 -0.000405 0.000026 16 H 0.001415 -0.002561 0.000431 0.001071 -0.000647 -0.000002 17 H -0.002161 0.006500 0.000524 -0.004287 0.000586 0.000003 18 H -0.008902 -0.022847 -0.000588 -0.000477 0.000934 -0.000000 19 H 0.001371 -0.008259 -0.013270 -0.000748 -0.000779 0.000010 20 H 0.390992 -0.045981 -0.003188 0.014585 0.005584 -0.001828 21 H 0.397670 0.019442 -0.016255 0.021264 -0.085779 -0.011252 7 8 9 10 11 12 1 C -0.058181 -0.000469 0.013329 -0.010155 -0.005399 0.034514 2 Si 0.025129 0.023857 0.002221 -0.016111 -0.024272 0.308835 3 C -0.015732 -0.076069 -0.018467 0.392617 0.394717 0.027479 4 C -0.032639 0.468106 0.387057 -0.040160 -0.029319 -0.021066 5 C 0.417912 -0.076595 -0.027807 0.015480 0.016703 -0.021133 6 H -0.040423 -0.008213 -0.000987 -0.000185 -0.000180 -0.000085 7 H 0.592832 0.007952 -0.008177 0.000926 -0.000207 -0.000979 8 H 0.007952 0.599845 -0.039134 0.007411 -0.010821 -0.000141 9 H -0.008177 -0.039134 0.604654 -0.011751 -0.000591 -0.000025 10 H 0.000926 0.007411 -0.011751 0.561488 -0.030137 -0.002428 11 H -0.000207 -0.010821 -0.000591 -0.030137 0.572567 0.000766 12 F -0.000979 -0.000141 -0.000025 -0.002428 0.000766 9.230794 13 C -0.000009 -0.001090 -0.000671 -0.003051 0.007368 -0.063669 14 C -0.000445 -0.000159 -0.000060 0.003398 -0.006316 0.014882 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000030 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000056 -0.000391 19 H 0.000005 0.000039 -0.000004 0.000088 0.000714 0.000988 20 H -0.008993 -0.000138 -0.000196 -0.000028 0.000028 -0.001221 21 H 0.007830 0.000590 -0.000094 -0.000172 -0.000106 0.000802 13 14 15 16 17 18 1 C -0.042862 -0.020109 -0.002765 0.001415 -0.002161 -0.008902 2 Si 0.286907 -0.043258 0.006687 -0.002561 0.006500 -0.022847 3 C -0.027757 -0.017311 -0.002698 0.000431 0.000524 -0.000588 4 C 0.030243 0.021256 -0.001693 0.001071 -0.004287 -0.000477 5 C -0.034142 0.033899 -0.000405 -0.000647 0.000586 0.000934 6 H -0.001340 0.000589 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000009 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001090 -0.000159 -0.000042 -0.000010 0.000148 0.000008 9 H -0.000671 -0.000060 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003051 0.003398 -0.000029 0.000002 -0.000000 -0.000050 11 H 0.007368 -0.006316 0.000119 -0.000101 0.000879 -0.000056 12 F -0.063669 0.014882 -0.000052 -0.000152 -0.000047 -0.000391 13 C 5.911817 -0.213887 -0.057003 -0.007414 -0.063293 0.408241 14 C -0.213887 5.462692 0.426770 0.384102 0.430418 -0.037784 15 H -0.057003 0.426770 0.575442 -0.031123 -0.034637 -0.005465 16 H -0.007414 0.384102 -0.031123 0.579964 -0.031365 -0.007515 17 H -0.063293 0.430418 -0.034637 -0.031365 0.573353 0.007673 18 H 0.408241 -0.037784 -0.005465 -0.007515 0.007673 0.572328 19 H 0.393576 -0.035555 0.007521 -0.008102 -0.004775 -0.031813 20 H -0.000895 0.004173 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006347 -0.009325 0.002335 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001371 0.390992 0.397670 2 Si -0.008259 -0.045981 0.019442 3 C -0.013270 -0.003188 -0.016255 4 C -0.000748 0.014585 0.021264 5 C -0.000779 0.005584 -0.085779 6 H 0.000010 -0.001828 -0.011252 7 H 0.000005 -0.008993 0.007830 8 H 0.000039 -0.000138 0.000590 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000988 -0.001221 0.000802 13 C 0.393576 -0.000895 0.006347 14 C -0.035555 0.004173 -0.009325 15 H 0.007521 -0.000063 0.002335 16 H -0.008102 -0.000002 -0.000077 17 H -0.004775 -0.000017 0.000161 18 H -0.031813 0.000080 0.000772 19 H 0.571027 -0.000090 -0.000058 20 H -0.000090 0.559527 -0.031273 21 H -0.000058 -0.031273 0.580839 Mulliken charges: 1 1 C -0.638452 2 Si 1.631597 3 C -0.720647 4 C -0.140350 5 C -0.213915 6 H 0.100874 7 H 0.113177 8 H 0.104925 9 H 0.100668 10 H 0.132848 11 H 0.113644 12 F -0.507670 13 C -0.527415 14 C -0.397970 15 H 0.117071 16 H 0.122087 17 H 0.120300 18 H 0.125834 19 H 0.128112 20 H 0.118944 21 H 0.116340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.403168 2 Si 1.631597 3 C -0.474156 4 C 0.065242 5 C 0.000135 12 F -0.507670 13 C -0.273470 14 C -0.038511 APT charges: 1 1 C -0.291466 2 Si 1.590075 3 C -0.290676 4 C 0.115431 5 C 0.117256 6 H -0.058219 7 H -0.040195 8 H -0.042655 9 H -0.053255 10 H -0.016362 11 H -0.003416 12 F -0.713588 13 C -0.273426 14 C 0.085176 15 H -0.014335 16 H -0.033315 17 H -0.014627 18 H -0.021453 19 H -0.022421 20 H -0.010431 21 H -0.008099 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309996 2 Si 1.590075 3 C -0.310454 4 C 0.019522 5 C 0.018842 12 F -0.713588 13 C -0.317300 14 C 0.022899 Electronic spatial extent (au): = 1261.1919 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1613 Y= -1.8867 Z= 0.2206 Tot= 1.9064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2215 YY= -63.3276 ZZ= -57.1666 XY= 0.9239 XZ= -0.1744 YZ= 0.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6837 YY= -4.4224 ZZ= 1.7387 XY= 0.9239 XZ= -0.1744 YZ= 0.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4924 YYY= 2.6252 ZZZ= -1.9562 XYY= 1.6780 XXY= 7.1389 XXZ= -1.6424 XZZ= -2.3458 YZZ= 6.5772 YYZ= 1.9393 XYZ= -1.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8910 YYYY= -477.0545 ZZZZ= -333.1899 XXXY= -3.0918 XXXZ= -3.0901 YYYX= -1.2893 YYYZ= 0.2108 ZZZX= 0.9442 ZZZY= -3.3275 XXYY= -232.6140 XXZZ= -211.0119 YYZZ= -123.8342 XXYZ= -2.3923 YYXZ= 1.2891 ZZXY= -1.2562 N-N= 4.865784236447D+02 E-N=-2.449460061106D+03 KE= 6.240373645342D+02 Exact polarizability: 102.782 -1.148 85.409 0.232 0.946 86.926 Approx polarizability: 131.214 -1.689 123.847 0.071 -0.105 124.116 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 0.000095493 -0.000029792 0.000008860 2 14 0.000039228 0.000016275 -0.000054574 3 6 -0.000070973 0.000060406 0.000067861 4 6 -0.000376294 0.001028681 0.000358056 5 6 0.000805509 0.000273763 0.000320342 6 1 -0.000468644 -0.000463559 0.000039670 7 1 -0.000489133 0.000242129 -0.000388620 8 1 0.000635639 -0.000327489 -0.000439795 9 1 -0.000138028 -0.000808903 0.000072113 10 1 -0.000002540 -0.000007915 -0.000017669 11 1 0.000014754 0.000019371 -0.000017913 12 9 -0.000003683 -0.000009708 0.000010784 13 6 -0.000120258 0.000003224 0.000011686 14 6 -0.000215174 0.000052610 0.000001663 15 1 0.000155097 -0.000108420 -0.000132730 16 1 -0.000036516 0.000133310 -0.000010396 17 1 0.000161498 -0.000082143 0.000139382 18 1 0.000014287 -0.000002859 0.000015795 19 1 0.000021971 0.000002653 -0.000015566 20 1 -0.000009646 -0.000009706 0.000014737 21 1 -0.000012586 0.000018074 0.000016315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028681 RMS 0.000271482 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 486.5806094357 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000165 -0.000014 0.000013 Rot= 1.000000 0.000002 -0.000002 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034448092 A.U. after 6 cycles NFock= 6 Conv=0.81D-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 0.63128629D+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= 6.63D+01 1.75D+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= 4.46D+00 2.51D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 4.99D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.42D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.01D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64781 -10.17177 -10.17085 -10.17075 Alpha occ. eigenvalues -- -10.16101 -10.15282 -10.15257 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16475 -0.80773 -0.76292 Alpha occ. eigenvalues -- -0.71203 -0.65130 -0.62395 -0.57019 -0.51310 Alpha occ. eigenvalues -- -0.47216 -0.46855 -0.45048 -0.43896 -0.43128 Alpha occ. eigenvalues -- -0.42212 -0.41142 -0.37838 -0.37678 -0.36808 Alpha occ. eigenvalues -- -0.35878 -0.35494 -0.34049 -0.33029 -0.28898 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01414 0.01737 0.02556 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04942 0.05363 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07508 0.08873 0.09005 Alpha virt. eigenvalues -- 0.09889 0.10223 0.10447 0.10898 0.12183 Alpha virt. eigenvalues -- 0.12249 0.12923 0.13104 0.13629 0.14220 Alpha virt. eigenvalues -- 0.14387 0.14937 0.15259 0.16145 0.17424 Alpha virt. eigenvalues -- 0.17571 0.18220 0.19562 0.20332 0.20778 Alpha virt. eigenvalues -- 0.21176 0.21899 0.22978 0.23770 0.24752 Alpha virt. eigenvalues -- 0.25462 0.26372 0.27798 0.28743 0.29164 Alpha virt. eigenvalues -- 0.29822 0.30366 0.31740 0.33201 0.34110 Alpha virt. eigenvalues -- 0.34237 0.34826 0.35653 0.36665 0.38197 Alpha virt. eigenvalues -- 0.38777 0.39364 0.41731 0.42013 0.43351 Alpha virt. eigenvalues -- 0.44564 0.46520 0.46954 0.47231 0.48650 Alpha virt. eigenvalues -- 0.52125 0.53042 0.53816 0.54485 0.55806 Alpha virt. eigenvalues -- 0.56762 0.57601 0.59134 0.60182 0.61162 Alpha virt. eigenvalues -- 0.62016 0.62474 0.63725 0.64068 0.65550 Alpha virt. eigenvalues -- 0.66359 0.67391 0.67796 0.70188 0.71183 Alpha virt. eigenvalues -- 0.71533 0.72978 0.73724 0.74204 0.74974 Alpha virt. eigenvalues -- 0.75082 0.75301 0.77340 0.78780 0.81005 Alpha virt. eigenvalues -- 0.82284 0.84550 0.87344 0.89110 0.90691 Alpha virt. eigenvalues -- 0.91393 0.93556 0.95336 0.96940 1.01083 Alpha virt. eigenvalues -- 1.02394 1.04574 1.05700 1.07095 1.09997 Alpha virt. eigenvalues -- 1.12097 1.14540 1.17280 1.19010 1.20855 Alpha virt. eigenvalues -- 1.23244 1.23708 1.25483 1.27661 1.29254 Alpha virt. eigenvalues -- 1.30113 1.31267 1.31615 1.34035 1.38585 Alpha virt. eigenvalues -- 1.38851 1.39738 1.39997 1.41724 1.45641 Alpha virt. eigenvalues -- 1.47338 1.48592 1.49194 1.50203 1.52321 Alpha virt. eigenvalues -- 1.58090 1.66632 1.67335 1.69541 1.70854 Alpha virt. eigenvalues -- 1.72909 1.76216 1.79937 1.81834 1.83257 Alpha virt. eigenvalues -- 1.84415 1.85622 1.86243 1.88358 1.89921 Alpha virt. eigenvalues -- 1.92682 1.94812 1.96247 1.99026 2.01833 Alpha virt. eigenvalues -- 2.04204 2.07598 2.09409 2.13583 2.14737 Alpha virt. eigenvalues -- 2.16227 2.17633 2.21121 2.22182 2.23631 Alpha virt. eigenvalues -- 2.25243 2.26028 2.26505 2.28122 2.30241 Alpha virt. eigenvalues -- 2.32230 2.33047 2.35878 2.36187 2.38032 Alpha virt. eigenvalues -- 2.40381 2.41709 2.44345 2.44898 2.47077 Alpha virt. eigenvalues -- 2.52296 2.55876 2.56920 2.61508 2.64203 Alpha virt. eigenvalues -- 2.72423 2.74203 2.74778 2.77023 2.78256 Alpha virt. eigenvalues -- 2.80625 2.81573 2.82781 2.83700 2.85081 Alpha virt. eigenvalues -- 2.86574 2.89661 2.91860 2.99938 3.02704 Alpha virt. eigenvalues -- 3.11985 3.20050 3.21961 3.22972 3.25842 Alpha virt. eigenvalues -- 3.27610 3.28666 3.31915 3.34416 3.38606 Alpha virt. eigenvalues -- 3.38754 3.41066 3.44259 3.45020 3.45782 Alpha virt. eigenvalues -- 3.49108 3.51558 3.53039 3.55034 3.55893 Alpha virt. eigenvalues -- 3.56917 3.59731 3.61065 3.62627 3.63825 Alpha virt. eigenvalues -- 3.64830 3.66587 3.68698 3.74337 3.75816 Alpha virt. eigenvalues -- 3.79436 3.81489 3.86299 3.89826 3.92613 Alpha virt. eigenvalues -- 4.18848 4.19484 4.21165 4.22707 4.23313 Alpha virt. eigenvalues -- 4.27826 4.31159 4.39745 4.41929 4.42526 Alpha virt. eigenvalues -- 4.46340 5.98011 6.39848 6.43014 6.48872 Alpha virt. eigenvalues -- 9.10149 9.10416 9.22900 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54150 11.68287 11.73883 23.84937 23.89972 Alpha virt. eigenvalues -- 23.96682 23.99122 24.01632 24.05193 66.89881 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564825 0.298420 0.092829 -0.119650 0.139903 -0.026923 2 Si 0.298420 11.495383 0.259073 -0.066750 -0.129873 -0.003145 3 C 0.092829 0.259073 5.709676 0.046395 -0.023295 0.011710 4 C -0.119650 -0.066750 0.046395 5.392172 0.110342 -0.037002 5 C 0.139903 -0.129873 -0.023295 0.110342 5.461726 0.411778 6 H -0.026923 -0.003145 0.011710 -0.037002 0.411778 0.606541 7 H -0.058223 0.025059 -0.015692 -0.032688 0.417985 -0.040338 8 H -0.000757 0.023472 -0.075693 0.468429 -0.076085 -0.008201 9 H 0.013307 0.002164 -0.017925 0.386406 -0.027146 -0.000974 10 H -0.010108 -0.016326 0.392784 -0.040086 0.015441 -0.000183 11 H -0.005401 -0.024257 0.394824 -0.029261 0.016626 -0.000179 12 F 0.034444 0.308738 0.027402 -0.020992 -0.021104 -0.000086 13 C -0.043051 0.286845 -0.027713 0.029808 -0.033585 -0.001331 14 C -0.019763 -0.042534 -0.017599 0.021724 0.033051 0.000578 15 H -0.002553 0.006600 -0.002733 -0.001566 -0.000539 0.000027 16 H 0.001369 -0.002500 0.000433 0.001029 -0.000613 -0.000002 17 H -0.002081 0.006388 0.000633 -0.004212 0.000532 0.000003 18 H -0.008923 -0.022807 -0.000526 -0.000523 0.000963 -0.000000 19 H 0.001443 -0.008360 -0.013298 -0.000691 -0.000801 0.000010 20 H 0.390975 -0.045990 -0.003180 0.014628 0.005603 -0.001829 21 H 0.397631 0.019470 -0.016277 0.021321 -0.085758 -0.011248 7 8 9 10 11 12 1 C -0.058223 -0.000757 0.013307 -0.010108 -0.005401 0.034444 2 Si 0.025059 0.023472 0.002164 -0.016326 -0.024257 0.308738 3 C -0.015692 -0.075693 -0.017925 0.392784 0.394824 0.027402 4 C -0.032688 0.468429 0.386406 -0.040086 -0.029261 -0.020992 5 C 0.417985 -0.076085 -0.027146 0.015441 0.016626 -0.021104 6 H -0.040338 -0.008201 -0.000974 -0.000183 -0.000179 -0.000086 7 H 0.592717 0.007947 -0.008207 0.000918 -0.000207 -0.000977 8 H 0.007947 0.600147 -0.039965 0.007412 -0.010790 -0.000139 9 H -0.008207 -0.039965 0.604952 -0.011744 -0.000566 -0.000025 10 H 0.000918 0.007412 -0.011744 0.561397 -0.030222 -0.002418 11 H -0.000207 -0.010790 -0.000566 -0.030222 0.572465 0.000762 12 F -0.000977 -0.000139 -0.000025 -0.002418 0.000762 9.230788 13 C -0.000005 -0.000994 -0.000660 -0.003053 0.007351 -0.063533 14 C -0.000443 -0.000229 -0.000057 0.003411 -0.006280 0.014760 15 H 0.000005 -0.000044 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000154 17 H 0.000007 0.000142 0.000031 -0.000000 0.000864 -0.000045 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000400 19 H 0.000005 0.000038 -0.000004 0.000087 0.000717 0.000986 20 H -0.008992 -0.000132 -0.000195 -0.000028 0.000028 -0.001224 21 H 0.007827 0.000589 -0.000094 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.043051 -0.019763 -0.002553 0.001369 -0.002081 -0.008923 2 Si 0.286845 -0.042534 0.006600 -0.002500 0.006388 -0.022807 3 C -0.027713 -0.017599 -0.002733 0.000433 0.000633 -0.000526 4 C 0.029808 0.021724 -0.001566 0.001029 -0.004212 -0.000523 5 C -0.033585 0.033051 -0.000539 -0.000613 0.000532 0.000963 6 H -0.001331 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000005 -0.000443 0.000005 0.000000 0.000007 0.000010 8 H -0.000994 -0.000229 -0.000044 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003053 0.003411 -0.000030 0.000002 -0.000000 -0.000051 11 H 0.007351 -0.006280 0.000118 -0.000100 0.000864 -0.000055 12 F -0.063533 0.014760 -0.000051 -0.000154 -0.000045 -0.000400 13 C 5.909425 -0.211257 -0.056724 -0.008117 -0.063152 0.408160 14 C -0.211257 5.458578 0.426682 0.384534 0.430458 -0.037707 15 H -0.056724 0.426682 0.575811 -0.030663 -0.035654 -0.005530 16 H -0.008117 0.384534 -0.030663 0.579384 -0.030895 -0.007490 17 H -0.063152 0.430458 -0.035654 -0.030895 0.573663 0.007669 18 H 0.408160 -0.037707 -0.005530 -0.007490 0.007669 0.572330 19 H 0.393563 -0.035438 0.007513 -0.008083 -0.004840 -0.031863 20 H -0.000910 0.004187 -0.000065 -0.000002 -0.000018 0.000079 21 H 0.006384 -0.009364 0.002334 -0.000076 0.000159 0.000774 19 20 21 1 C 0.001443 0.390975 0.397631 2 Si -0.008360 -0.045990 0.019470 3 C -0.013298 -0.003180 -0.016277 4 C -0.000691 0.014628 0.021321 5 C -0.000801 0.005603 -0.085758 6 H 0.000010 -0.001829 -0.011248 7 H 0.000005 -0.008992 0.007827 8 H 0.000038 -0.000132 0.000589 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000172 11 H 0.000717 0.000028 -0.000106 12 F 0.000986 -0.001224 0.000804 13 C 0.393563 -0.000910 0.006384 14 C -0.035438 0.004187 -0.009364 15 H 0.007513 -0.000065 0.002334 16 H -0.008083 -0.000002 -0.000076 17 H -0.004840 -0.000018 0.000159 18 H -0.031863 0.000079 0.000774 19 H 0.571016 -0.000090 -0.000058 20 H -0.000090 0.559589 -0.031341 21 H -0.000058 -0.031341 0.580901 Mulliken charges: 1 1 C -0.637712 2 Si 1.630930 3 C -0.721828 4 C -0.138834 5 C -0.215153 6 H 0.100796 7 H 0.113291 8 H 0.104854 9 H 0.100698 10 H 0.132969 11 H 0.113669 12 F -0.507536 13 C -0.527449 14 C -0.397290 15 H 0.117063 16 H 0.121952 17 H 0.120349 18 H 0.125874 19 H 0.128149 20 H 0.118907 21 H 0.116299 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402506 2 Si 1.630930 3 C -0.475189 4 C 0.066718 5 C -0.001066 12 F -0.507536 13 C -0.273425 14 C -0.037926 APT charges: 1 1 C -0.291369 2 Si 1.589997 3 C -0.290648 4 C 0.116166 5 C 0.117206 6 H -0.058044 7 H -0.040010 8 H -0.043382 9 H -0.054024 10 H -0.016325 11 H -0.003346 12 F -0.713622 13 C -0.273203 14 C 0.085215 15 H -0.014752 16 H -0.032418 17 H -0.015038 18 H -0.021393 19 H -0.022384 20 H -0.010509 21 H -0.008117 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309995 2 Si 1.589997 3 C -0.310319 4 C 0.018760 5 C 0.019152 12 F -0.713622 13 C -0.316980 14 C 0.023007 Electronic spatial extent (au): = 1261.1837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1573 Y= -1.8895 Z= 0.2197 Tot= 1.9087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2315 YY= -63.3091 ZZ= -57.1749 XY= 0.8891 XZ= -0.1685 YZ= 0.5899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6737 YY= -4.4040 ZZ= 1.7303 XY= 0.8891 XZ= -0.1685 YZ= 0.5899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5901 YYY= 2.5696 ZZZ= -1.9695 XYY= 1.7763 XXY= 7.1494 XXZ= -1.6125 XZZ= -2.3080 YZZ= 6.6062 YYZ= 1.9177 XYZ= -0.9935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6668 YYYY= -476.9497 ZZZZ= -333.0999 XXXY= -3.2220 XXXZ= -2.9864 YYYX= -1.4448 YYYZ= 0.2417 ZZZX= 0.9995 ZZZY= -3.3231 XXYY= -232.6331 XXZZ= -211.1409 YYZZ= -123.8749 XXYZ= -2.3599 YYXZ= 1.2131 ZZXY= -1.3520 N-N= 4.865806094357D+02 E-N=-2.449463657936D+03 KE= 6.240375253536D+02 Exact polarizability: 102.763 -1.198 85.439 0.222 0.956 86.904 Approx polarizability: 131.196 -1.779 123.906 0.060 -0.089 124.062 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 0.000022169 0.000013617 0.000098490 2 14 -0.000098148 0.000023978 -0.000013814 3 6 -0.000047357 0.000005180 -0.000127148 4 6 0.000181452 -0.000230805 -0.000103247 5 6 0.000767864 0.000144293 0.000309371 6 1 -0.000391445 -0.000415515 0.000031084 7 1 -0.000441205 0.000217558 -0.000327173 8 1 -0.000152185 0.000082254 0.000086918 9 1 0.000046045 0.000178648 -0.000012968 10 1 0.000052557 0.000027760 0.000076651 11 1 -0.000030175 -0.000052840 0.000059379 12 9 0.000005273 -0.000007394 0.000004591 13 6 0.000419030 0.000017583 -0.000003406 14 6 0.000812847 -0.000144671 0.000003423 15 1 -0.000581204 0.000379600 0.000474589 16 1 0.000139822 -0.000513291 0.000026887 17 1 -0.000613249 0.000293536 -0.000510688 18 1 -0.000061048 -0.000016163 -0.000039437 19 1 -0.000057194 -0.000009099 0.000046466 20 1 0.000020507 0.000037715 -0.000033634 21 1 0.000005644 -0.000031943 -0.000046335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812847 RMS 0.000258052 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 486.5774424149 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000165 0.000014 -0.000013 Rot= 1.000000 -0.000002 0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034448119 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62801513D+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= 6.63D+01 1.75D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.17D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.45D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.22D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10963 -24.64783 -10.17170 -10.17087 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15274 -10.15254 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16477 -0.80766 -0.76292 Alpha occ. eigenvalues -- -0.71194 -0.65120 -0.62392 -0.56987 -0.51303 Alpha occ. eigenvalues -- -0.47218 -0.46864 -0.45122 -0.43843 -0.43136 Alpha occ. eigenvalues -- -0.42219 -0.41164 -0.37849 -0.37572 -0.36814 Alpha occ. eigenvalues -- -0.35964 -0.35450 -0.34028 -0.33059 -0.28893 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01414 0.01734 0.02562 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04936 0.05359 0.05668 Alpha virt. eigenvalues -- 0.06876 0.07180 0.07509 0.08864 0.09008 Alpha virt. eigenvalues -- 0.09894 0.10222 0.10445 0.10898 0.12180 Alpha virt. eigenvalues -- 0.12249 0.12927 0.13107 0.13630 0.14199 Alpha virt. eigenvalues -- 0.14395 0.14944 0.15252 0.16146 0.17422 Alpha virt. eigenvalues -- 0.17622 0.18210 0.19568 0.20337 0.20777 Alpha virt. eigenvalues -- 0.21188 0.21931 0.22981 0.23761 0.24725 Alpha virt. eigenvalues -- 0.25464 0.26337 0.27758 0.28783 0.29159 Alpha virt. eigenvalues -- 0.29824 0.30388 0.31742 0.33210 0.34118 Alpha virt. eigenvalues -- 0.34240 0.34813 0.35677 0.36655 0.38198 Alpha virt. eigenvalues -- 0.38775 0.39367 0.41734 0.42032 0.43324 Alpha virt. eigenvalues -- 0.44570 0.46451 0.46948 0.47254 0.48674 Alpha virt. eigenvalues -- 0.52113 0.53037 0.53787 0.54463 0.55799 Alpha virt. eigenvalues -- 0.56756 0.57604 0.59138 0.60140 0.61172 Alpha virt. eigenvalues -- 0.62014 0.62517 0.63806 0.64073 0.65535 Alpha virt. eigenvalues -- 0.66385 0.67400 0.67759 0.70186 0.71173 Alpha virt. eigenvalues -- 0.71513 0.72948 0.73664 0.74224 0.74957 Alpha virt. eigenvalues -- 0.75120 0.75307 0.77363 0.78807 0.81035 Alpha virt. eigenvalues -- 0.82250 0.84567 0.87343 0.89140 0.90718 Alpha virt. eigenvalues -- 0.91395 0.93628 0.95356 0.96973 1.01172 Alpha virt. eigenvalues -- 1.02397 1.04578 1.05737 1.07059 1.09967 Alpha virt. eigenvalues -- 1.12142 1.14533 1.17287 1.18901 1.20857 Alpha virt. eigenvalues -- 1.23265 1.23734 1.25533 1.27688 1.29200 Alpha virt. eigenvalues -- 1.30097 1.31249 1.31622 1.34072 1.38584 Alpha virt. eigenvalues -- 1.38817 1.39742 1.39976 1.41717 1.45639 Alpha virt. eigenvalues -- 1.47288 1.48567 1.49186 1.50195 1.52283 Alpha virt. eigenvalues -- 1.57971 1.66690 1.67301 1.69493 1.70858 Alpha virt. eigenvalues -- 1.72893 1.76206 1.79937 1.81839 1.83412 Alpha virt. eigenvalues -- 1.84390 1.85651 1.86240 1.88256 1.89802 Alpha virt. eigenvalues -- 1.92569 1.94688 1.96166 1.98993 2.01720 Alpha virt. eigenvalues -- 2.04223 2.07679 2.09506 2.13558 2.14786 Alpha virt. eigenvalues -- 2.16218 2.17720 2.21148 2.22236 2.23693 Alpha virt. eigenvalues -- 2.25174 2.26060 2.26589 2.28134 2.30152 Alpha virt. eigenvalues -- 2.32036 2.33021 2.35806 2.36239 2.37833 Alpha virt. eigenvalues -- 2.40330 2.41749 2.44619 2.45026 2.46870 Alpha virt. eigenvalues -- 2.52217 2.55773 2.56789 2.61212 2.64045 Alpha virt. eigenvalues -- 2.72649 2.74278 2.74749 2.77033 2.78367 Alpha virt. eigenvalues -- 2.80579 2.81600 2.82758 2.83637 2.85175 Alpha virt. eigenvalues -- 2.86577 2.89615 2.91952 2.99961 3.02788 Alpha virt. eigenvalues -- 3.11844 3.19946 3.22003 3.23184 3.25841 Alpha virt. eigenvalues -- 3.27534 3.28601 3.32120 3.34340 3.38607 Alpha virt. eigenvalues -- 3.38922 3.41021 3.44262 3.45026 3.45836 Alpha virt. eigenvalues -- 3.49144 3.51539 3.53085 3.55026 3.55872 Alpha virt. eigenvalues -- 3.56980 3.59741 3.61085 3.62711 3.63862 Alpha virt. eigenvalues -- 3.64890 3.66615 3.68811 3.74381 3.75882 Alpha virt. eigenvalues -- 3.79419 3.81485 3.86303 3.89828 3.92647 Alpha virt. eigenvalues -- 4.18878 4.19515 4.21346 4.22323 4.23513 Alpha virt. eigenvalues -- 4.27946 4.31462 4.39575 4.41697 4.42367 Alpha virt. eigenvalues -- 4.46248 5.98015 6.39844 6.43018 6.48868 Alpha virt. eigenvalues -- 9.10149 9.10412 9.22903 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54142 11.68321 11.73856 23.84961 23.89954 Alpha virt. eigenvalues -- 23.96660 23.99092 24.01639 24.05118 66.89883 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566692 0.297638 0.093330 -0.119610 0.138507 -0.027505 2 Si 0.297638 11.497292 0.258236 -0.067727 -0.130868 -0.003152 3 C 0.093330 0.258236 5.710716 0.046267 -0.023532 0.011762 4 C -0.119610 -0.067727 0.046267 5.393854 0.109714 -0.037775 5 C 0.138507 -0.130868 -0.023532 0.109714 5.467256 0.412487 6 H -0.027505 -0.003152 0.011762 -0.037775 0.412487 0.606188 7 H -0.058664 0.025567 -0.015416 -0.033173 0.417433 -0.039379 8 H -0.000799 0.023762 -0.075972 0.468395 -0.076213 -0.008167 9 H 0.013439 0.002233 -0.018071 0.386807 -0.027774 -0.001006 10 H -0.010143 -0.016060 0.392541 -0.040010 0.015204 -0.000183 11 H -0.005423 -0.024293 0.394930 -0.029475 0.016764 -0.000181 12 F 0.034454 0.308685 0.027540 -0.021003 -0.021082 -0.000085 13 C -0.042493 0.287925 -0.027676 0.030129 -0.034621 -0.001356 14 C -0.020335 -0.044311 -0.017411 0.021342 0.034377 0.000588 15 H -0.002915 0.006813 -0.002669 -0.001787 -0.000322 0.000027 16 H 0.001445 -0.002570 0.000432 0.001087 -0.000672 -0.000002 17 H -0.002225 0.006549 0.000458 -0.004353 0.000665 0.000003 18 H -0.008928 -0.022812 -0.000600 -0.000523 0.000977 -0.000000 19 H 0.001324 -0.008165 -0.013242 -0.000779 -0.000747 0.000011 20 H 0.390966 -0.046078 -0.003181 0.014672 0.005548 -0.001860 21 H 0.397545 0.019625 -0.016242 0.021351 -0.085889 -0.011227 7 8 9 10 11 12 1 C -0.058664 -0.000799 0.013439 -0.010143 -0.005423 0.034454 2 Si 0.025567 0.023762 0.002233 -0.016060 -0.024293 0.308685 3 C -0.015416 -0.075972 -0.018071 0.392541 0.394930 0.027540 4 C -0.033173 0.468395 0.386807 -0.040010 -0.029475 -0.021003 5 C 0.417433 -0.076213 -0.027774 0.015204 0.016764 -0.021082 6 H -0.039379 -0.008167 -0.001006 -0.000183 -0.000181 -0.000085 7 H 0.592527 0.007954 -0.008212 0.000926 -0.000217 -0.001011 8 H 0.007954 0.599986 -0.039670 0.007414 -0.010794 -0.000142 9 H -0.008212 -0.039670 0.604816 -0.011760 -0.000578 -0.000025 10 H 0.000926 0.007414 -0.011760 0.561406 -0.030084 -0.002452 11 H -0.000217 -0.010794 -0.000578 -0.030084 0.572497 0.000763 12 F -0.001011 -0.000142 -0.000025 -0.002452 0.000763 9.230671 13 C 0.000009 -0.000974 -0.000659 -0.002990 0.007320 -0.063587 14 C -0.000456 -0.000193 -0.000058 0.003380 -0.006307 0.014903 15 H 0.000005 -0.000036 -0.000002 -0.000029 0.000119 -0.000053 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000148 0.000031 0.000000 0.000889 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000393 19 H 0.000006 0.000039 -0.000004 0.000088 0.000712 0.000988 20 H -0.009042 -0.000135 -0.000196 -0.000028 0.000028 -0.001219 21 H 0.007833 0.000605 -0.000096 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042493 -0.020335 -0.002915 0.001445 -0.002225 -0.008928 2 Si 0.287925 -0.044311 0.006813 -0.002570 0.006549 -0.022812 3 C -0.027676 -0.017411 -0.002669 0.000432 0.000458 -0.000600 4 C 0.030129 0.021342 -0.001787 0.001087 -0.004353 -0.000523 5 C -0.034621 0.034377 -0.000322 -0.000672 0.000665 0.000977 6 H -0.001356 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000009 -0.000456 0.000005 0.000000 0.000006 0.000010 8 H -0.000974 -0.000193 -0.000036 -0.000010 0.000148 0.000008 9 H -0.000659 -0.000058 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002990 0.003380 -0.000029 0.000002 0.000000 -0.000050 11 H 0.007320 -0.006307 0.000119 -0.000101 0.000889 -0.000055 12 F -0.063587 0.014903 -0.000053 -0.000152 -0.000049 -0.000393 13 C 5.912037 -0.214670 -0.057162 -0.007039 -0.063376 0.408216 14 C -0.214670 5.464604 0.426778 0.383852 0.430412 -0.037824 15 H -0.057162 0.426778 0.575244 -0.031395 -0.034050 -0.005424 16 H -0.007039 0.383852 -0.031395 0.580351 -0.031647 -0.007528 17 H -0.063376 0.430412 -0.034050 -0.031647 0.573196 0.007677 18 H 0.408216 -0.037824 -0.005424 -0.007528 0.007677 0.572342 19 H 0.393458 -0.035612 0.007526 -0.008115 -0.004739 -0.031776 20 H -0.000882 0.004163 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006324 -0.009314 0.002340 -0.000079 0.000164 0.000772 19 20 21 1 C 0.001324 0.390966 0.397545 2 Si -0.008165 -0.046078 0.019625 3 C -0.013242 -0.003181 -0.016242 4 C -0.000779 0.014672 0.021351 5 C -0.000747 0.005548 -0.085889 6 H 0.000011 -0.001860 -0.011227 7 H 0.000006 -0.009042 0.007833 8 H 0.000039 -0.000135 0.000605 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000028 -0.000172 11 H 0.000712 0.000028 -0.000106 12 F 0.000988 -0.001219 0.000799 13 C 0.393458 -0.000882 0.006324 14 C -0.035612 0.004163 -0.009314 15 H 0.007526 -0.000063 0.002340 16 H -0.008115 -0.000002 -0.000079 17 H -0.004739 -0.000017 0.000164 18 H -0.031776 0.000081 0.000772 19 H 0.571086 -0.000090 -0.000057 20 H -0.000090 0.559565 -0.031262 21 H -0.000057 -0.031262 0.580950 Mulliken charges: 1 1 C -0.636301 2 Si 1.631710 3 C -0.722201 4 C -0.137402 5 C -0.217213 6 H 0.100814 7 H 0.113294 8 H 0.104795 9 H 0.100778 10 H 0.133000 11 H 0.113591 12 F -0.507550 13 C -0.527935 14 C -0.397909 15 H 0.117055 16 H 0.122143 17 H 0.120257 18 H 0.125824 19 H 0.128088 20 H 0.119030 21 H 0.116135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401136 2 Si 1.631710 3 C -0.475610 4 C 0.068170 5 C -0.003105 12 F -0.507550 13 C -0.274024 14 C -0.038455 APT charges: 1 1 C -0.291495 2 Si 1.590089 3 C -0.290769 4 C 0.115837 5 C 0.116478 6 H -0.057247 7 H -0.039281 8 H -0.043152 9 H -0.053894 10 H -0.016320 11 H -0.003284 12 F -0.713617 13 C -0.273515 14 C 0.085164 15 H -0.014086 16 H -0.033848 17 H -0.014389 18 H -0.021457 19 H -0.022473 20 H -0.010579 21 H -0.008162 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310235 2 Si 1.590089 3 C -0.310373 4 C 0.018790 5 C 0.019950 12 F -0.713617 13 C -0.317445 14 C 0.022840 Electronic spatial extent (au): = 1261.1831 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1659 Y= -1.8901 Z= 0.2196 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2529 YY= -63.3057 ZZ= -57.1618 XY= 0.9180 XZ= -0.1776 YZ= 0.5767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6539 YY= -4.3989 ZZ= 1.7450 XY= 0.9180 XZ= -0.1776 YZ= 0.5767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6332 YYY= 2.6115 ZZZ= -1.9371 XYY= 1.7397 XXY= 7.0678 XXZ= -1.6653 XZZ= -2.3839 YZZ= 6.5288 YYZ= 1.9389 XYZ= -1.0383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8261 YYYY= -477.1058 ZZZZ= -333.2317 XXXY= -3.1258 XXXZ= -3.1926 YYYX= -1.3480 YYYZ= 0.2343 ZZZX= 0.9907 ZZZY= -3.3712 XXYY= -232.2961 XXZZ= -211.0119 YYZZ= -123.7674 XXYZ= -2.4590 YYXZ= 1.3191 ZZXY= -1.2574 N-N= 4.865774424149D+02 E-N=-2.449458650763D+03 KE= 6.240372983634D+02 Exact polarizability: 102.738 -1.161 85.441 0.201 0.954 86.938 Approx polarizability: 131.132 -1.706 123.905 0.029 -0.094 124.147 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 -0.000022035 -0.000016192 -0.000096981 2 14 0.000098223 -0.000023948 0.000015368 3 6 0.000047175 -0.000002254 0.000127190 4 6 -0.000181263 0.000231458 0.000101521 5 6 -0.000762538 -0.000143888 -0.000307706 6 1 0.000389037 0.000413836 -0.000034082 7 1 0.000438828 -0.000220981 0.000329001 8 1 0.000152080 -0.000081354 -0.000090286 9 1 -0.000046410 -0.000176297 0.000011443 10 1 -0.000052756 -0.000024009 -0.000074858 11 1 0.000030059 0.000056919 -0.000060066 12 9 -0.000005117 0.000007909 0.000000397 13 6 -0.000419356 -0.000016867 0.000004581 14 6 -0.000805982 0.000136462 -0.000004938 15 1 0.000576993 -0.000377963 -0.000480814 16 1 -0.000138612 0.000512616 -0.000029003 17 1 0.000609062 -0.000287865 0.000511001 18 1 0.000061331 0.000014802 0.000041536 19 1 0.000057309 0.000011130 -0.000044801 20 1 -0.000020380 -0.000041796 0.000035911 21 1 -0.000005647 0.000028282 0.000045584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805982 RMS 0.000256989 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 486.5769226312 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000034 -0.000048 0.000014 Rot= 1.000000 0.000006 -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) = -626.034448025 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 0.63378537D+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= 6.63D+01 1.75D+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= 4.45D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10967 -24.64781 -10.17171 -10.17084 -10.17073 Alpha occ. eigenvalues -- -10.16099 -10.15279 -10.15257 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16474 -0.80772 -0.76291 Alpha occ. eigenvalues -- -0.71203 -0.65132 -0.62394 -0.57026 -0.51308 Alpha occ. eigenvalues -- -0.47203 -0.46857 -0.45103 -0.43845 -0.43114 Alpha occ. eigenvalues -- -0.42218 -0.41143 -0.37853 -0.37584 -0.36789 Alpha occ. eigenvalues -- -0.35947 -0.35509 -0.34054 -0.33011 -0.28903 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00840 0.00789 0.01416 0.01734 0.02558 Alpha virt. eigenvalues -- 0.03853 0.04257 0.04940 0.05361 0.05675 Alpha virt. eigenvalues -- 0.06873 0.07188 0.07509 0.08868 0.09005 Alpha virt. eigenvalues -- 0.09900 0.10223 0.10450 0.10898 0.12186 Alpha virt. eigenvalues -- 0.12258 0.12929 0.13109 0.13629 0.14203 Alpha virt. eigenvalues -- 0.14391 0.14934 0.15248 0.16148 0.17432 Alpha virt. eigenvalues -- 0.17612 0.18213 0.19547 0.20325 0.20776 Alpha virt. eigenvalues -- 0.21181 0.21924 0.22985 0.23766 0.24765 Alpha virt. eigenvalues -- 0.25461 0.26393 0.27818 0.28770 0.29149 Alpha virt. eigenvalues -- 0.29824 0.30347 0.31738 0.33206 0.34115 Alpha virt. eigenvalues -- 0.34232 0.34786 0.35640 0.36665 0.38212 Alpha virt. eigenvalues -- 0.38775 0.39350 0.41739 0.42041 0.43349 Alpha virt. eigenvalues -- 0.44568 0.46487 0.46968 0.47248 0.48666 Alpha virt. eigenvalues -- 0.52132 0.53040 0.53838 0.54461 0.55810 Alpha virt. eigenvalues -- 0.56763 0.57593 0.59138 0.60169 0.61172 Alpha virt. eigenvalues -- 0.62026 0.62502 0.63759 0.64053 0.65530 Alpha virt. eigenvalues -- 0.66349 0.67386 0.67759 0.70197 0.71210 Alpha virt. eigenvalues -- 0.71538 0.72958 0.73680 0.74222 0.74943 Alpha virt. eigenvalues -- 0.75096 0.75305 0.77353 0.78805 0.81016 Alpha virt. eigenvalues -- 0.82253 0.84554 0.87340 0.89109 0.90699 Alpha virt. eigenvalues -- 0.91395 0.93570 0.95336 0.96936 1.01106 Alpha virt. eigenvalues -- 1.02394 1.04562 1.05718 1.07084 1.10036 Alpha virt. eigenvalues -- 1.12084 1.14525 1.17258 1.18921 1.20862 Alpha virt. eigenvalues -- 1.23304 1.23732 1.25523 1.27681 1.29225 Alpha virt. eigenvalues -- 1.30127 1.31240 1.31632 1.34029 1.38586 Alpha virt. eigenvalues -- 1.38881 1.39733 1.39994 1.41727 1.45653 Alpha virt. eigenvalues -- 1.47313 1.48588 1.49192 1.50202 1.52322 Alpha virt. eigenvalues -- 1.58114 1.66682 1.67360 1.69560 1.70893 Alpha virt. eigenvalues -- 1.72910 1.76281 1.79992 1.81946 1.83436 Alpha virt. eigenvalues -- 1.84439 1.85669 1.86256 1.88383 1.89919 Alpha virt. eigenvalues -- 1.92636 1.94747 1.96203 1.99041 2.01813 Alpha virt. eigenvalues -- 2.04198 2.07574 2.09354 2.13553 2.14747 Alpha virt. eigenvalues -- 2.16206 2.17685 2.21105 2.22135 2.23650 Alpha virt. eigenvalues -- 2.25248 2.25972 2.26572 2.28117 2.30284 Alpha virt. eigenvalues -- 2.32166 2.33041 2.35934 2.36238 2.37883 Alpha virt. eigenvalues -- 2.40400 2.41716 2.44590 2.45121 2.46872 Alpha virt. eigenvalues -- 2.52418 2.55902 2.56941 2.61354 2.64085 Alpha virt. eigenvalues -- 2.72591 2.74333 2.74782 2.77049 2.78206 Alpha virt. eigenvalues -- 2.80570 2.81564 2.82746 2.83638 2.85074 Alpha virt. eigenvalues -- 2.86542 2.89676 2.91845 2.99920 3.02702 Alpha virt. eigenvalues -- 3.11854 3.19954 3.22048 3.23176 3.25879 Alpha virt. eigenvalues -- 3.27627 3.28690 3.32120 3.34448 3.38574 Alpha virt. eigenvalues -- 3.38876 3.40996 3.44218 3.44997 3.45751 Alpha virt. eigenvalues -- 3.49141 3.51512 3.53038 3.55020 3.55900 Alpha virt. eigenvalues -- 3.56909 3.59705 3.61064 3.62649 3.63836 Alpha virt. eigenvalues -- 3.64802 3.66562 3.68676 3.74299 3.75815 Alpha virt. eigenvalues -- 3.79453 3.81475 3.86310 3.89831 3.92618 Alpha virt. eigenvalues -- 4.18846 4.19491 4.21304 4.22401 4.23468 Alpha virt. eigenvalues -- 4.27802 4.31027 4.39756 4.41955 4.42638 Alpha virt. eigenvalues -- 4.46386 5.98018 6.39847 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22902 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54151 11.68301 11.73878 23.84934 23.89960 Alpha virt. eigenvalues -- 23.96688 23.99147 24.01647 24.05233 66.89884 Alpha virt. eigenvalues -- 141.47717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565095 0.297609 0.093167 -0.119372 0.139708 -0.026931 2 Si 0.297609 11.495774 0.258873 -0.068280 -0.129031 -0.003203 3 C 0.093167 0.258873 5.709426 0.046859 -0.023463 0.011667 4 C -0.119372 -0.068280 0.046859 5.391732 0.110658 -0.036857 5 C 0.139708 -0.129031 -0.023463 0.110658 5.461209 0.411756 6 H -0.026931 -0.003203 0.011667 -0.036857 0.411756 0.606573 7 H -0.058256 0.024960 -0.015714 -0.032673 0.418123 -0.040377 8 H -0.001100 0.023214 -0.075581 0.468494 -0.075453 -0.008203 9 H 0.013290 0.002178 -0.017573 0.385924 -0.026829 -0.000968 10 H -0.010133 -0.016349 0.392862 -0.040150 0.015480 -0.000183 11 H -0.005420 -0.024018 0.394686 -0.029228 0.016568 -0.000179 12 F 0.034559 0.308777 0.027356 -0.020902 -0.021245 -0.000085 13 C -0.042199 0.288127 -0.027771 0.030176 -0.034782 -0.001330 14 C -0.020365 -0.044173 -0.017505 0.021525 0.034166 0.000587 15 H -0.002861 0.006720 -0.002680 -0.001767 -0.000325 0.000026 16 H 0.001431 -0.002543 0.000439 0.001070 -0.000662 -0.000002 17 H -0.002210 0.006555 0.000508 -0.004342 0.000637 0.000003 18 H -0.008972 -0.022670 -0.000562 -0.000566 0.000990 -0.000000 19 H 0.001352 -0.008264 -0.013267 -0.000747 -0.000757 0.000010 20 H 0.390829 -0.045881 -0.003183 0.014622 0.005689 -0.001827 21 H 0.397793 0.019349 -0.016275 0.021366 -0.085813 -0.011236 7 8 9 10 11 12 1 C -0.058256 -0.001100 0.013290 -0.010133 -0.005420 0.034559 2 Si 0.024960 0.023214 0.002178 -0.016349 -0.024018 0.308777 3 C -0.015714 -0.075581 -0.017573 0.392862 0.394686 0.027356 4 C -0.032673 0.468494 0.385924 -0.040150 -0.029228 -0.020902 5 C 0.418123 -0.075453 -0.026829 0.015480 0.016568 -0.021245 6 H -0.040377 -0.008203 -0.000968 -0.000183 -0.000179 -0.000085 7 H 0.592717 0.007943 -0.008221 0.000918 -0.000205 -0.000976 8 H 0.007943 0.600148 -0.040347 0.007417 -0.010762 -0.000139 9 H -0.008221 -0.040347 0.605176 -0.011746 -0.000555 -0.000025 10 H 0.000918 0.007417 -0.011746 0.561404 -0.030287 -0.002412 11 H -0.000205 -0.010762 -0.000555 -0.030287 0.572624 0.000760 12 F -0.000976 -0.000139 -0.000025 -0.002412 0.000760 9.230606 13 C 0.000011 -0.000947 -0.000660 -0.003061 0.007389 -0.063468 14 C -0.000451 -0.000199 -0.000055 0.003415 -0.006352 0.014867 15 H 0.000005 -0.000036 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 -0.000000 0.000884 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000054 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000089 0.000713 0.000985 20 H -0.008994 -0.000128 -0.000194 -0.000028 0.000028 -0.001224 21 H 0.007831 0.000602 -0.000093 -0.000171 -0.000104 0.000799 13 14 15 16 17 18 1 C -0.042199 -0.020365 -0.002861 0.001431 -0.002210 -0.008972 2 Si 0.288127 -0.044173 0.006720 -0.002543 0.006555 -0.022670 3 C -0.027771 -0.017505 -0.002680 0.000439 0.000508 -0.000562 4 C 0.030176 0.021525 -0.001767 0.001070 -0.004342 -0.000566 5 C -0.034782 0.034166 -0.000325 -0.000662 0.000637 0.000990 6 H -0.001330 0.000587 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000947 -0.000199 -0.000036 -0.000010 0.000145 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003061 0.003415 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007389 -0.006352 0.000119 -0.000101 0.000884 -0.000054 12 F -0.063468 0.014867 -0.000052 -0.000152 -0.000048 -0.000401 13 C 5.911145 -0.213848 -0.057053 -0.007268 -0.063309 0.408200 14 C -0.213848 5.463369 0.426830 0.383986 0.430369 -0.037920 15 H -0.057053 0.426830 0.575345 -0.031343 -0.034332 -0.005439 16 H -0.007268 0.383986 -0.031343 0.580212 -0.031438 -0.007514 17 H -0.063309 0.430369 -0.034332 -0.031438 0.573193 0.007676 18 H 0.408200 -0.037920 -0.005439 -0.007514 0.007676 0.572355 19 H 0.393474 -0.035516 0.007520 -0.008116 -0.004757 -0.031780 20 H -0.000916 0.004180 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006406 -0.009317 0.002335 -0.000078 0.000163 0.000774 19 20 21 1 C 0.001352 0.390829 0.397793 2 Si -0.008264 -0.045881 0.019349 3 C -0.013267 -0.003183 -0.016275 4 C -0.000747 0.014622 0.021366 5 C -0.000757 0.005689 -0.085813 6 H 0.000010 -0.001827 -0.011236 7 H 0.000005 -0.008994 0.007831 8 H 0.000038 -0.000128 0.000602 9 H -0.000004 -0.000194 -0.000093 10 H 0.000089 -0.000028 -0.000171 11 H 0.000713 0.000028 -0.000104 12 F 0.000985 -0.001224 0.000799 13 C 0.393474 -0.000916 0.006406 14 C -0.035516 0.004180 -0.009317 15 H 0.007520 -0.000063 0.002335 16 H -0.008116 -0.000002 -0.000078 17 H -0.004757 -0.000017 0.000163 18 H -0.031780 0.000081 0.000774 19 H 0.571049 -0.000090 -0.000058 20 H -0.000090 0.559716 -0.031454 21 H -0.000058 -0.031454 0.580936 Mulliken charges: 1 1 C -0.637015 2 Si 1.632275 3 C -0.722267 4 C -0.137543 5 C -0.216625 6 H 0.100758 7 H 0.113338 8 H 0.104896 9 H 0.100667 10 H 0.133013 11 H 0.113494 12 F -0.507580 13 C -0.528317 14 C -0.397593 15 H 0.117082 16 H 0.122089 17 H 0.120284 18 H 0.125827 19 H 0.128118 20 H 0.118855 21 H 0.116245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401915 2 Si 1.632275 3 C -0.475761 4 C 0.068020 5 C -0.002530 12 F -0.507580 13 C -0.274372 14 C -0.038137 APT charges: 1 1 C -0.291284 2 Si 1.590674 3 C -0.290551 4 C 0.116470 5 C 0.117292 6 H -0.058025 7 H -0.040013 8 H -0.043592 9 H -0.054392 10 H -0.016344 11 H -0.003367 12 F -0.713667 13 C -0.273438 14 C 0.085202 15 H -0.014267 16 H -0.033620 17 H -0.014448 18 H -0.021446 19 H -0.022434 20 H -0.010613 21 H -0.008138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310036 2 Si 1.590674 3 C -0.310262 4 C 0.018486 5 C 0.019254 12 F -0.713667 13 C -0.317318 14 C 0.022868 Electronic spatial extent (au): = 1261.2824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1622 Y= -1.8911 Z= 0.2202 Tot= 1.9107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2298 YY= -63.3116 ZZ= -57.1451 XY= 0.9006 XZ= -0.1696 YZ= 0.5949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6657 YY= -4.4161 ZZ= 1.7504 XY= 0.9006 XZ= -0.1696 YZ= 0.5949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5269 YYY= 2.5820 ZZZ= -1.9474 XYY= 1.7529 XXY= 7.0589 XXZ= -1.5835 XZZ= -2.3684 YZZ= 6.5525 YYZ= 1.8928 XYZ= -0.9786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2952 YYYY= -477.0024 ZZZZ= -333.0583 XXXY= -3.1756 XXXZ= -2.9379 YYYX= -1.4365 YYYZ= 0.2862 ZZZX= 0.9785 ZZZY= -3.3599 XXYY= -232.3460 XXZZ= -211.0393 YYZZ= -123.7994 XXYZ= -2.3701 YYXZ= 1.1744 ZZXY= -1.2493 N-N= 4.865769226312D+02 E-N=-2.449457262592D+03 KE= 6.240378498972D+02 Exact polarizability: 102.758 -1.166 85.446 0.213 0.961 86.924 Approx polarizability: 131.150 -1.717 123.893 0.046 -0.080 124.105 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 -0.000065620 0.000051317 0.000234647 2 14 0.000004291 0.000051267 0.000000793 3 6 -0.000063689 -0.000000438 -0.000221935 4 6 0.000445653 -0.000828217 -0.000310142 5 6 0.000875248 0.000116261 0.000346552 6 1 -0.000415282 -0.000457155 0.000030521 7 1 -0.000485670 0.000241867 -0.000340101 8 1 -0.000522742 0.000271400 0.000319572 9 1 0.000129339 0.000635867 -0.000049332 10 1 0.000081204 0.000046375 0.000125520 11 1 -0.000043913 -0.000099050 0.000101328 12 9 -0.000007046 -0.000026260 0.000003916 13 6 -0.000240037 -0.000029641 0.000034481 14 6 -0.000510871 0.000063639 0.000087459 15 1 0.000431088 -0.000192935 -0.000310630 16 1 -0.000091359 0.000324242 -0.000122743 17 1 0.000323981 -0.000209496 0.000310953 18 1 0.000034877 0.000026235 0.000015238 19 1 0.000029886 0.000012281 -0.000018083 20 1 0.000070131 0.000102132 -0.000102403 21 1 0.000020530 -0.000099691 -0.000135611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875248 RMS 0.000275874 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 486.5811417619 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000034 0.000048 -0.000014 Rot= 1.000000 -0.000006 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) = -626.034448044 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -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 0.62561159D+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= 6.63D+01 1.75D+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= 4.46D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.12D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10962 -24.64783 -10.17176 -10.17087 -10.17077 Alpha occ. eigenvalues -- -10.16100 -10.15277 -10.15253 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63686 -3.63618 -1.16477 -0.80767 -0.76293 Alpha occ. eigenvalues -- -0.71195 -0.65117 -0.62393 -0.56980 -0.51304 Alpha occ. eigenvalues -- -0.47235 -0.46858 -0.45067 -0.43893 -0.43150 Alpha occ. eigenvalues -- -0.42214 -0.41163 -0.37834 -0.37665 -0.36835 Alpha occ. eigenvalues -- -0.35895 -0.35434 -0.34023 -0.33075 -0.28888 Alpha occ. eigenvalues -- -0.28343 Alpha virt. eigenvalues -- -0.00844 0.00792 0.01412 0.01737 0.02559 Alpha virt. eigenvalues -- 0.03858 0.04261 0.04938 0.05361 0.05661 Alpha virt. eigenvalues -- 0.06876 0.07174 0.07508 0.08869 0.09008 Alpha virt. eigenvalues -- 0.09883 0.10222 0.10443 0.10898 0.12177 Alpha virt. eigenvalues -- 0.12241 0.12922 0.13102 0.13630 0.14216 Alpha virt. eigenvalues -- 0.14390 0.14947 0.15263 0.16143 0.17415 Alpha virt. eigenvalues -- 0.17581 0.18217 0.19584 0.20345 0.20779 Alpha virt. eigenvalues -- 0.21183 0.21907 0.22973 0.23764 0.24712 Alpha virt. eigenvalues -- 0.25466 0.26316 0.27738 0.28760 0.29171 Alpha virt. eigenvalues -- 0.29823 0.30406 0.31745 0.33204 0.34111 Alpha virt. eigenvalues -- 0.34243 0.34853 0.35691 0.36655 0.38183 Alpha virt. eigenvalues -- 0.38777 0.39381 0.41726 0.42004 0.43326 Alpha virt. eigenvalues -- 0.44566 0.46483 0.46935 0.47237 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53039 0.53766 0.54486 0.55795 Alpha virt. eigenvalues -- 0.56755 0.57613 0.59134 0.60152 0.61162 Alpha virt. eigenvalues -- 0.62005 0.62488 0.63770 0.64088 0.65556 Alpha virt. eigenvalues -- 0.66395 0.67406 0.67796 0.70177 0.71144 Alpha virt. eigenvalues -- 0.71508 0.72970 0.73710 0.74208 0.74986 Alpha virt. eigenvalues -- 0.75106 0.75302 0.77350 0.78781 0.81024 Alpha virt. eigenvalues -- 0.82281 0.84563 0.87347 0.89140 0.90710 Alpha virt. eigenvalues -- 0.91393 0.93615 0.95356 0.96977 1.01149 Alpha virt. eigenvalues -- 1.02397 1.04588 1.05721 1.07069 1.09928 Alpha virt. eigenvalues -- 1.12156 1.14549 1.17309 1.18994 1.20850 Alpha virt. eigenvalues -- 1.23204 1.23711 1.25493 1.27669 1.29229 Alpha virt. eigenvalues -- 1.30084 1.31275 1.31606 1.34078 1.38583 Alpha virt. eigenvalues -- 1.38786 1.39746 1.39979 1.41713 1.45624 Alpha virt. eigenvalues -- 1.47304 1.48569 1.49187 1.50196 1.52281 Alpha virt. eigenvalues -- 1.57948 1.66641 1.67275 1.69474 1.70819 Alpha virt. eigenvalues -- 1.72889 1.76143 1.79885 1.81737 1.83219 Alpha virt. eigenvalues -- 1.84369 1.85603 1.86228 1.88224 1.89806 Alpha virt. eigenvalues -- 1.92614 1.94757 1.96210 1.98980 2.01743 Alpha virt. eigenvalues -- 2.04230 2.07702 2.09560 2.13589 2.14776 Alpha virt. eigenvalues -- 2.16241 2.17667 2.21162 2.22280 2.23671 Alpha virt. eigenvalues -- 2.25166 2.26122 2.26520 2.28136 2.30098 Alpha virt. eigenvalues -- 2.32121 2.33027 2.35758 2.36187 2.37980 Alpha virt. eigenvalues -- 2.40305 2.41745 2.44386 2.44811 2.47063 Alpha virt. eigenvalues -- 2.52071 2.55748 2.56777 2.61368 2.64162 Alpha virt. eigenvalues -- 2.72491 2.74145 2.74742 2.77006 2.78415 Alpha virt. eigenvalues -- 2.80634 2.81610 2.82793 2.83699 2.85178 Alpha virt. eigenvalues -- 2.86611 2.89601 2.91968 2.99980 3.02789 Alpha virt. eigenvalues -- 3.11978 3.20040 3.21923 3.22979 3.25796 Alpha virt. eigenvalues -- 3.27506 3.28590 3.31914 3.34314 3.38644 Alpha virt. eigenvalues -- 3.38791 3.41091 3.44304 3.45047 3.45869 Alpha virt. eigenvalues -- 3.49111 3.51584 3.53085 3.55040 3.55864 Alpha virt. eigenvalues -- 3.56983 3.59769 3.61085 3.62690 3.63850 Alpha virt. eigenvalues -- 3.64918 3.66636 3.68842 3.74421 3.75884 Alpha virt. eigenvalues -- 3.79404 3.81500 3.86291 3.89823 3.92642 Alpha virt. eigenvalues -- 4.18877 4.19508 4.21212 4.22629 4.23361 Alpha virt. eigenvalues -- 4.27969 4.31586 4.39561 4.41646 4.42283 Alpha virt. eigenvalues -- 4.46203 5.98008 6.39846 6.43012 6.48867 Alpha virt. eigenvalues -- 9.10148 9.10411 9.22901 9.28029 9.46733 Alpha virt. eigenvalues -- 11.54141 11.68307 11.73861 23.84963 23.89967 Alpha virt. eigenvalues -- 23.96654 23.99067 24.01625 24.05079 66.89880 Alpha virt. eigenvalues -- 141.47696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566426 0.298454 0.093004 -0.119908 0.138712 -0.027496 2 Si 0.298454 11.496925 0.258435 -0.066204 -0.131720 -0.003095 3 C 0.093004 0.258435 5.710971 0.045806 -0.023376 0.011806 4 C -0.119908 -0.066204 0.045806 5.394293 0.109439 -0.037923 5 C 0.138712 -0.131720 -0.023376 0.109439 5.467738 0.412507 6 H -0.027496 -0.003095 0.011806 -0.037923 0.412507 0.606157 7 H -0.058634 0.025670 -0.015395 -0.033190 0.417294 -0.039341 8 H -0.000458 0.024027 -0.076084 0.468307 -0.076838 -0.008165 9 H 0.013461 0.002220 -0.018420 0.387274 -0.028094 -0.001012 10 H -0.010121 -0.016037 0.392462 -0.039950 0.015169 -0.000183 11 H -0.005403 -0.024532 0.395068 -0.029507 0.016821 -0.000182 12 F 0.034339 0.308648 0.027587 -0.021093 -0.020942 -0.000085 13 C -0.043350 0.286649 -0.027627 0.029763 -0.033422 -0.001357 14 C -0.019734 -0.042686 -0.017500 0.021541 0.033267 0.000579 15 H -0.002606 0.006688 -0.002720 -0.001585 -0.000536 0.000027 16 H 0.001382 -0.002523 0.000426 0.001046 -0.000623 -0.000002 17 H -0.002095 0.006374 0.000585 -0.004223 0.000561 0.000003 18 H -0.008879 -0.022953 -0.000563 -0.000480 0.000950 -0.000000 19 H 0.001415 -0.008264 -0.013273 -0.000723 -0.000791 0.000011 20 H 0.391114 -0.046189 -0.003178 0.014679 0.005459 -0.001862 21 H 0.397379 0.019746 -0.016246 0.021310 -0.085834 -0.011239 7 8 9 10 11 12 1 C -0.058634 -0.000458 0.013461 -0.010121 -0.005403 0.034339 2 Si 0.025670 0.024027 0.002220 -0.016037 -0.024532 0.308648 3 C -0.015395 -0.076084 -0.018420 0.392462 0.395068 0.027587 4 C -0.033190 0.468307 0.387274 -0.039950 -0.029507 -0.021093 5 C 0.417294 -0.076838 -0.028094 0.015169 0.016821 -0.020942 6 H -0.039341 -0.008165 -0.001012 -0.000183 -0.000182 -0.000085 7 H 0.592531 0.007958 -0.008198 0.000927 -0.000219 -0.001012 8 H 0.007958 0.600008 -0.039293 0.007410 -0.010823 -0.000143 9 H -0.008198 -0.039293 0.604607 -0.011758 -0.000589 -0.000026 10 H 0.000927 0.007410 -0.011758 0.561402 -0.030019 -0.002459 11 H -0.000219 -0.010823 -0.000589 -0.030019 0.572340 0.000764 12 F -0.001012 -0.000143 -0.000026 -0.002459 0.000764 9.230853 13 C -0.000007 -0.001022 -0.000660 -0.002982 0.007283 -0.063654 14 C -0.000448 -0.000224 -0.000059 0.003376 -0.006236 0.014796 15 H 0.000005 -0.000045 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000030 0.000000 0.000869 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000392 19 H 0.000006 0.000039 -0.000004 0.000086 0.000716 0.000989 20 H -0.009040 -0.000138 -0.000197 -0.000028 0.000028 -0.001218 21 H 0.007830 0.000593 -0.000096 -0.000172 -0.000108 0.000804 13 14 15 16 17 18 1 C -0.043350 -0.019734 -0.002606 0.001382 -0.002095 -0.008879 2 Si 0.286649 -0.042686 0.006688 -0.002523 0.006374 -0.022953 3 C -0.027627 -0.017500 -0.002720 0.000426 0.000585 -0.000563 4 C 0.029763 0.021541 -0.001585 0.001046 -0.004223 -0.000480 5 C -0.033422 0.033267 -0.000536 -0.000623 0.000561 0.000950 6 H -0.001357 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000448 0.000005 0.000000 0.000007 0.000010 8 H -0.001022 -0.000224 -0.000045 -0.000009 0.000145 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002982 0.003376 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007283 -0.006236 0.000118 -0.000100 0.000869 -0.000056 12 F -0.063654 0.014796 -0.000051 -0.000153 -0.000046 -0.000392 13 C 5.910356 -0.212122 -0.056834 -0.007884 -0.063222 0.408172 14 C -0.212122 5.459851 0.426642 0.384394 0.430518 -0.037604 15 H -0.056834 0.426642 0.575697 -0.030714 -0.035367 -0.005516 16 H -0.007884 0.384394 -0.030714 0.579518 -0.031101 -0.007505 17 H -0.063222 0.430518 -0.035367 -0.031101 0.573649 0.007670 18 H 0.408172 -0.037604 -0.005516 -0.007505 0.007670 0.572317 19 H 0.393546 -0.035530 0.007519 -0.008081 -0.004822 -0.031859 20 H -0.000877 0.004170 -0.000064 -0.000002 -0.000018 0.000079 21 H 0.006303 -0.009363 0.002340 -0.000076 0.000159 0.000772 19 20 21 1 C 0.001415 0.391114 0.397379 2 Si -0.008264 -0.046189 0.019746 3 C -0.013273 -0.003178 -0.016246 4 C -0.000723 0.014679 0.021310 5 C -0.000791 0.005459 -0.085834 6 H 0.000011 -0.001862 -0.011239 7 H 0.000006 -0.009040 0.007830 8 H 0.000039 -0.000138 0.000593 9 H -0.000004 -0.000197 -0.000096 10 H 0.000086 -0.000028 -0.000172 11 H 0.000716 0.000028 -0.000108 12 F 0.000989 -0.001218 0.000804 13 C 0.393546 -0.000877 0.006303 14 C -0.035530 0.004170 -0.009363 15 H 0.007519 -0.000064 0.002340 16 H -0.008081 -0.000002 -0.000076 17 H -0.004822 -0.000018 0.000159 18 H -0.031859 0.000079 0.000772 19 H 0.571052 -0.000091 -0.000058 20 H -0.000091 0.559438 -0.031149 21 H -0.000058 -0.031149 0.580918 Mulliken charges: 1 1 C -0.637003 2 Si 1.630367 3 C -0.721769 4 C -0.138672 5 C -0.215740 6 H 0.100852 7 H 0.113247 8 H 0.104748 9 H 0.100807 10 H 0.132956 11 H 0.113767 12 F -0.507507 13 C -0.527053 14 C -0.397628 15 H 0.117036 16 H 0.122006 17 H 0.120324 18 H 0.125871 19 H 0.128118 20 H 0.119082 21 H 0.116189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401732 2 Si 1.630367 3 C -0.475045 4 C 0.066883 5 C -0.001641 12 F -0.507507 13 C -0.273063 14 C -0.038262 APT charges: 1 1 C -0.291581 2 Si 1.589412 3 C -0.290865 4 C 0.115522 5 C 0.116390 6 H -0.057264 7 H -0.039278 8 H -0.042938 9 H -0.053520 10 H -0.016303 11 H -0.003261 12 F -0.713572 13 C -0.273279 14 C 0.085193 15 H -0.014579 16 H -0.032649 17 H -0.014988 18 H -0.021404 19 H -0.022423 20 H -0.010473 21 H -0.008141 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310195 2 Si 1.589412 3 C -0.310430 4 C 0.019064 5 C 0.019848 12 F -0.713572 13 C -0.317105 14 C 0.022978 Electronic spatial extent (au): = 1261.0845 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1610 Y= -1.8885 Z= 0.2191 Tot= 1.9080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2547 YY= -63.3033 ZZ= -57.1916 XY= 0.9066 XZ= -0.1764 YZ= 0.5718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6618 YY= -4.3867 ZZ= 1.7249 XY= 0.9066 XZ= -0.1764 YZ= 0.5718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6969 YYY= 2.5991 ZZZ= -1.9590 XYY= 1.7628 XXY= 7.1583 XXZ= -1.6940 XZZ= -2.3239 YZZ= 6.5824 YYZ= 1.9636 XYZ= -1.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.1994 YYYY= -477.0533 ZZZZ= -333.2733 XXXY= -3.1711 XXXZ= -3.2404 YYYX= -1.3556 YYYZ= 0.1900 ZZZX= 1.0121 ZZZY= -3.3348 XXYY= -232.5827 XXZZ= -211.1138 YYZZ= -123.8423 XXYZ= -2.4491 YYXZ= 1.3577 ZZXY= -1.3596 N-N= 4.865811417619D+02 E-N=-2.449465065852D+03 KE= 6.240369750044D+02 Exact polarizability: 102.743 -1.192 85.434 0.211 0.950 86.918 Approx polarizability: 131.178 -1.767 123.918 0.043 -0.104 124.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065439 -0.000053791 -0.000232627 2 14 -0.000004576 -0.000051186 0.000000901 3 6 0.000063327 0.000003474 0.000221313 4 6 -0.000443139 0.000822486 0.000306323 5 6 -0.000868699 -0.000115633 -0.000343963 6 1 0.000412540 0.000455700 -0.000033885 7 1 0.000482843 -0.000245683 0.000342016 8 1 0.000523237 -0.000266311 -0.000323103 9 1 -0.000132488 -0.000631780 0.000049747 10 1 -0.000081534 -0.000042618 -0.000123761 11 1 0.000043885 0.000103238 -0.000101906 12 9 0.000007259 0.000026785 0.000001049 13 6 0.000239971 0.000030078 -0.000033324 14 6 0.000513342 -0.000066885 -0.000088003 15 1 -0.000432687 0.000192631 0.000306174 16 1 0.000091913 -0.000324533 0.000120188 17 1 -0.000325685 0.000212259 -0.000312965 18 1 -0.000034682 -0.000027751 -0.000013167 19 1 -0.000029874 -0.000010328 0.000019803 20 1 -0.000069993 -0.000106336 0.000104485 21 1 -0.000020397 0.000096183 0.000134705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868699 RMS 0.000275000 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 486.5785437396 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000002 -0.000012 -0.000114 Rot= 1.000000 -0.000015 0.000018 -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) = -626.034447959 A.U. after 6 cycles NFock= 6 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 0.62992218D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.14D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.00D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15281 -10.15253 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71199 -0.65126 -0.62394 -0.57006 -0.51306 Alpha occ. eigenvalues -- -0.47211 -0.46857 -0.45110 -0.43847 -0.43130 Alpha occ. eigenvalues -- -0.42217 -0.41154 -0.37846 -0.37621 -0.36811 Alpha occ. eigenvalues -- -0.35921 -0.35476 -0.34039 -0.33041 -0.28896 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00790 0.01414 0.01735 0.02560 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04940 0.05366 0.05663 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09890 0.10227 0.10443 0.10897 0.12187 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13106 0.13627 0.14211 Alpha virt. eigenvalues -- 0.14387 0.14940 0.15252 0.16147 0.17420 Alpha virt. eigenvalues -- 0.17613 0.18216 0.19562 0.20343 0.20774 Alpha virt. eigenvalues -- 0.21183 0.21897 0.22986 0.23759 0.24747 Alpha virt. eigenvalues -- 0.25460 0.26357 0.27783 0.28767 0.29163 Alpha virt. eigenvalues -- 0.29824 0.30371 0.31745 0.33213 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34801 0.35663 0.36659 0.38198 Alpha virt. eigenvalues -- 0.38778 0.39364 0.41741 0.42032 0.43324 Alpha virt. eigenvalues -- 0.44571 0.46485 0.46950 0.47235 0.48663 Alpha virt. eigenvalues -- 0.52119 0.53005 0.53807 0.54522 0.55794 Alpha virt. eigenvalues -- 0.56764 0.57598 0.59127 0.60162 0.61168 Alpha virt. eigenvalues -- 0.62024 0.62494 0.63771 0.64071 0.65557 Alpha virt. eigenvalues -- 0.66369 0.67394 0.67766 0.70187 0.71174 Alpha virt. eigenvalues -- 0.71527 0.72981 0.73699 0.74210 0.74968 Alpha virt. eigenvalues -- 0.75101 0.75287 0.77345 0.78795 0.81023 Alpha virt. eigenvalues -- 0.82263 0.84556 0.87345 0.89129 0.90714 Alpha virt. eigenvalues -- 0.91375 0.93588 0.95359 0.96944 1.01128 Alpha virt. eigenvalues -- 1.02408 1.04530 1.05773 1.07074 1.09989 Alpha virt. eigenvalues -- 1.12117 1.14532 1.17271 1.18956 1.20856 Alpha virt. eigenvalues -- 1.23228 1.23743 1.25511 1.27668 1.29241 Alpha virt. eigenvalues -- 1.30105 1.31248 1.31622 1.34049 1.38584 Alpha virt. eigenvalues -- 1.38854 1.39742 1.39984 1.41724 1.45635 Alpha virt. eigenvalues -- 1.47332 1.48545 1.49190 1.50200 1.52301 Alpha virt. eigenvalues -- 1.58041 1.66634 1.67335 1.69523 1.70896 Alpha virt. eigenvalues -- 1.72879 1.76217 1.79925 1.81839 1.83357 Alpha virt. eigenvalues -- 1.84399 1.85664 1.86260 1.88319 1.89859 Alpha virt. eigenvalues -- 1.92627 1.94691 1.96248 1.99003 2.01778 Alpha virt. eigenvalues -- 2.04252 2.07621 2.09457 2.13541 2.14782 Alpha virt. eigenvalues -- 2.16179 2.17689 2.21134 2.22201 2.23658 Alpha virt. eigenvalues -- 2.25232 2.26029 2.26550 2.28113 2.30228 Alpha virt. eigenvalues -- 2.32115 2.33114 2.35830 2.36177 2.37924 Alpha virt. eigenvalues -- 2.40366 2.41757 2.44384 2.44892 2.47180 Alpha virt. eigenvalues -- 2.52244 2.55840 2.56881 2.61328 2.64121 Alpha virt. eigenvalues -- 2.72561 2.74232 2.74788 2.77055 2.78313 Alpha virt. eigenvalues -- 2.80594 2.81581 2.82765 2.83639 2.85117 Alpha virt. eigenvalues -- 2.86578 2.89649 2.91873 2.99955 3.02735 Alpha virt. eigenvalues -- 3.11902 3.19978 3.21972 3.23079 3.25869 Alpha virt. eigenvalues -- 3.27577 3.28638 3.32045 3.34382 3.38596 Alpha virt. eigenvalues -- 3.38861 3.41060 3.44230 3.45026 3.45804 Alpha virt. eigenvalues -- 3.49126 3.51532 3.53064 3.55030 3.55880 Alpha virt. eigenvalues -- 3.56947 3.59728 3.61072 3.62666 3.63851 Alpha virt. eigenvalues -- 3.64862 3.66609 3.68737 3.74353 3.75844 Alpha virt. eigenvalues -- 3.79425 3.81485 3.86309 3.89823 3.92627 Alpha virt. eigenvalues -- 4.18862 4.19502 4.21262 4.22424 4.23492 Alpha virt. eigenvalues -- 4.27878 4.31281 4.39670 4.41834 4.42456 Alpha virt. eigenvalues -- 4.46302 5.98013 6.39847 6.43016 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22902 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54145 11.68301 11.73869 23.84946 23.89961 Alpha virt. eigenvalues -- 23.96672 23.99110 24.01640 24.05163 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565323 0.298103 0.093089 -0.119824 0.139700 -0.027228 2 Si 0.298103 11.496909 0.258478 -0.066884 -0.130944 -0.003154 3 C 0.093089 0.258478 5.710365 0.045921 -0.023246 0.011747 4 C -0.119824 -0.066884 0.045921 5.393232 0.110038 -0.037396 5 C 0.139700 -0.130944 -0.023246 0.110038 5.464303 0.412179 6 H -0.027228 -0.003154 0.011747 -0.037396 0.412179 0.606368 7 H -0.058456 0.025359 -0.015548 -0.032993 0.417773 -0.039902 8 H -0.000794 0.023624 -0.075890 0.468445 -0.076085 -0.008186 9 H 0.013367 0.002106 -0.017908 0.386590 -0.027404 -0.000990 10 H -0.010065 -0.016143 0.392554 -0.039993 0.015264 -0.000182 11 H -0.005439 -0.024515 0.395059 -0.029298 0.016747 -0.000180 12 F 0.034409 0.308693 0.027514 -0.021037 -0.021071 -0.000085 13 C -0.042928 0.288007 -0.027824 0.030071 -0.034276 -0.001344 14 C -0.019937 -0.044054 -0.017519 0.021430 0.033997 0.000586 15 H -0.002721 0.007189 -0.002702 -0.001728 -0.000476 0.000027 16 H 0.001447 -0.002550 0.000382 0.001082 -0.000661 -0.000002 17 H -0.002143 0.006053 0.000422 -0.004162 0.000619 0.000003 18 H -0.008877 -0.023151 -0.000548 -0.000519 0.000973 -0.000000 19 H 0.001369 -0.007951 -0.013304 -0.000744 -0.000778 0.000010 20 H 0.391056 -0.046109 -0.003215 0.014707 0.005529 -0.001845 21 H 0.397352 0.019900 -0.016201 0.021262 -0.085909 -0.011238 7 8 9 10 11 12 1 C -0.058456 -0.000794 0.013367 -0.010065 -0.005439 0.034409 2 Si 0.025359 0.023624 0.002106 -0.016143 -0.024515 0.308693 3 C -0.015548 -0.075890 -0.017908 0.392554 0.395059 0.027514 4 C -0.032993 0.468445 0.386590 -0.039993 -0.029298 -0.021037 5 C 0.417773 -0.076085 -0.027404 0.015264 0.016747 -0.021071 6 H -0.039902 -0.008186 -0.000990 -0.000182 -0.000180 -0.000085 7 H 0.592609 0.007950 -0.008209 0.000923 -0.000212 -0.000991 8 H 0.007950 0.600056 -0.039869 0.007415 -0.010789 -0.000140 9 H -0.008209 -0.039869 0.604904 -0.011753 -0.000573 -0.000025 10 H 0.000923 0.007415 -0.011753 0.561506 -0.030219 -0.002427 11 H -0.000212 -0.010789 -0.000573 -0.030219 0.572401 0.000760 12 F -0.000991 -0.000140 -0.000025 -0.002427 0.000760 9.230733 13 C 0.000006 -0.000970 -0.000665 -0.003013 0.007246 -0.063572 14 C -0.000461 -0.000231 -0.000041 0.003384 -0.006094 0.014852 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000116 -0.000053 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000030 0.000001 0.000859 -0.000046 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000387 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000977 20 H -0.009009 -0.000133 -0.000196 -0.000028 0.000028 -0.001225 21 H 0.007833 0.000599 -0.000095 -0.000172 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042928 -0.019937 -0.002721 0.001447 -0.002143 -0.008877 2 Si 0.288007 -0.044054 0.007189 -0.002550 0.006053 -0.023151 3 C -0.027824 -0.017519 -0.002702 0.000382 0.000422 -0.000548 4 C 0.030071 0.021430 -0.001728 0.001082 -0.004162 -0.000519 5 C -0.034276 0.033997 -0.000476 -0.000661 0.000619 0.000973 6 H -0.001344 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000461 0.000005 0.000000 0.000006 0.000010 8 H -0.000970 -0.000231 -0.000039 -0.000009 0.000145 0.000008 9 H -0.000665 -0.000041 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003013 0.003384 -0.000030 0.000002 0.000001 -0.000051 11 H 0.007246 -0.006094 0.000116 -0.000101 0.000859 -0.000055 12 F -0.063572 0.014852 -0.000053 -0.000153 -0.000046 -0.000387 13 C 5.910869 -0.213311 -0.057221 -0.007456 -0.062959 0.408129 14 C -0.213311 5.462251 0.426260 0.384064 0.430872 -0.037337 15 H -0.057221 0.426260 0.575191 -0.030206 -0.034814 -0.005490 16 H -0.007456 0.384064 -0.030206 0.579920 -0.032121 -0.007579 17 H -0.062959 0.430872 -0.034814 -0.032121 0.573763 0.007655 18 H 0.408129 -0.037337 -0.005490 -0.007579 0.007655 0.572190 19 H 0.393538 -0.035908 0.007536 -0.008036 -0.004775 -0.031817 20 H -0.000897 0.004195 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006467 -0.009600 0.002377 -0.000076 0.000165 0.000773 19 20 21 1 C 0.001369 0.391056 0.397352 2 Si -0.007951 -0.046109 0.019900 3 C -0.013304 -0.003215 -0.016201 4 C -0.000744 0.014707 0.021262 5 C -0.000778 0.005529 -0.085909 6 H 0.000010 -0.001845 -0.011238 7 H 0.000005 -0.009009 0.007833 8 H 0.000038 -0.000133 0.000599 9 H -0.000004 -0.000196 -0.000095 10 H 0.000088 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000107 12 F 0.000977 -0.001225 0.000804 13 C 0.393538 -0.000897 0.006467 14 C -0.035908 0.004195 -0.009600 15 H 0.007536 -0.000065 0.002377 16 H -0.008036 -0.000002 -0.000076 17 H -0.004775 -0.000017 0.000165 18 H -0.031817 0.000079 0.000773 19 H 0.571198 -0.000090 -0.000058 20 H -0.000090 0.559516 -0.031274 21 H -0.000058 -0.031274 0.581102 Mulliken charges: 1 1 C -0.636803 2 Si 1.631034 3 C -0.721626 4 C -0.138200 5 C -0.216273 6 H 0.100812 7 H 0.113298 8 H 0.104855 9 H 0.100728 10 H 0.132939 11 H 0.113650 12 F -0.507530 13 C -0.527895 14 C -0.397397 15 H 0.116847 16 H 0.122056 17 H 0.120444 18 H 0.125985 19 H 0.127989 20 H 0.118994 21 H 0.116093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401716 2 Si 1.631034 3 C -0.475037 4 C 0.067382 5 C -0.002163 12 F -0.507530 13 C -0.273921 14 C -0.038049 APT charges: 1 1 C -0.291416 2 Si 1.590102 3 C -0.290645 4 C 0.116033 5 C 0.116885 6 H -0.057685 7 H -0.039673 8 H -0.043294 9 H -0.053996 10 H -0.016375 11 H -0.003321 12 F -0.713632 13 C -0.273367 14 C 0.085183 15 H -0.013817 16 H -0.033168 17 H -0.015279 18 H -0.021359 19 H -0.022487 20 H -0.010515 21 H -0.008174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310105 2 Si 1.590102 3 C -0.310341 4 C 0.018742 5 C 0.019528 12 F -0.713632 13 C -0.317214 14 C 0.022919 Electronic spatial extent (au): = 1261.1927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8902 Z= 0.2150 Tot= 1.9092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2402 YY= -63.3053 ZZ= -57.1697 XY= 0.9059 XZ= -0.1419 YZ= 0.5991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6649 YY= -4.4002 ZZ= 1.7353 XY= 0.9059 XZ= -0.1419 YZ= 0.5991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6094 YYY= 2.5824 ZZZ= -1.9572 XYY= 1.7456 XXY= 7.0922 XXZ= -1.7555 XZZ= -2.3300 YZZ= 6.5760 YYZ= 1.8984 XYZ= -1.0809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2206 YYYY= -477.0065 ZZZZ= -333.1436 XXXY= -3.1286 XXXZ= -2.6661 YYYX= -1.3664 YYYZ= 0.2962 ZZZX= 0.9641 ZZZY= -3.3624 XXYY= -232.4092 XXZZ= -211.1346 YYZZ= -123.8376 XXYZ= -2.1546 YYXZ= 1.3859 ZZXY= -1.3354 N-N= 4.865785437396D+02 E-N=-2.449460220182D+03 KE= 6.240374350512D+02 Exact polarizability: 102.753 -1.175 85.446 0.236 0.984 86.917 Approx polarizability: 131.165 -1.734 123.913 0.091 -0.039 124.096 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 0.000008360 0.000008697 -0.000028972 2 14 0.000000090 0.000006711 -0.000055401 3 6 -0.000020668 0.000021143 -0.000086214 4 6 0.000041963 -0.000070540 -0.000036176 5 6 0.000081656 -0.000005294 0.000013385 6 1 -0.000038688 -0.000040295 0.000005405 7 1 -0.000049269 0.000026650 -0.000022347 8 1 -0.000048975 0.000024702 0.000021919 9 1 0.000014836 0.000055687 -0.000001053 10 1 0.000037274 0.000022366 0.000057685 11 1 -0.000025397 -0.000042195 0.000051541 12 9 -0.000000695 -0.000001382 0.000010433 13 6 -0.000022875 -0.000027830 -0.000313893 14 6 -0.000064916 -0.000084626 -0.000939420 15 1 -0.000659531 -0.000406946 0.000102615 16 1 0.000018154 0.000118674 0.001114872 17 1 0.000723816 0.000401763 0.000058634 18 1 -0.000018750 -0.000080787 0.000008311 19 1 0.000023124 0.000081335 -0.000009054 20 1 -0.000015768 -0.000018126 0.000021773 21 1 0.000016258 0.000010293 0.000025956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114872 RMS 0.000239661 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 486.5795495630 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000002 0.000012 0.000114 Rot= 1.000000 0.000015 -0.000018 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) = -626.034447950 A.U. after 6 cycles NFock= 6 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 0.62957751D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-13 5.66D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.21D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17076 Alpha occ. eigenvalues -- -10.16099 -10.15275 -10.15257 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80769 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65124 -0.62393 -0.57001 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46863 -0.45066 -0.43888 -0.43134 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37843 -0.37628 -0.36813 Alpha occ. eigenvalues -- -0.35918 -0.35468 -0.34037 -0.33047 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01736 0.02558 Alpha virt. eigenvalues -- 0.03856 0.04261 0.04938 0.05356 0.05672 Alpha virt. eigenvalues -- 0.06872 0.07182 0.07508 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10218 0.10449 0.10899 0.12176 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13105 0.13632 0.14207 Alpha virt. eigenvalues -- 0.14395 0.14942 0.15258 0.16145 0.17427 Alpha virt. eigenvalues -- 0.17578 0.18214 0.19569 0.20326 0.20782 Alpha virt. eigenvalues -- 0.21181 0.21934 0.22972 0.23773 0.24731 Alpha virt. eigenvalues -- 0.25466 0.26352 0.27773 0.28763 0.29157 Alpha virt. eigenvalues -- 0.29823 0.30383 0.31737 0.33198 0.34114 Alpha virt. eigenvalues -- 0.34234 0.34838 0.35667 0.36660 0.38197 Alpha virt. eigenvalues -- 0.38775 0.39367 0.41722 0.42014 0.43350 Alpha virt. eigenvalues -- 0.44563 0.46487 0.46952 0.47248 0.48660 Alpha virt. eigenvalues -- 0.52117 0.53075 0.53796 0.54426 0.55812 Alpha virt. eigenvalues -- 0.56755 0.57606 0.59146 0.60159 0.61167 Alpha virt. eigenvalues -- 0.62007 0.62497 0.63760 0.64070 0.65529 Alpha virt. eigenvalues -- 0.66374 0.67397 0.67790 0.70188 0.71181 Alpha virt. eigenvalues -- 0.71520 0.72947 0.73689 0.74219 0.74961 Alpha virt. eigenvalues -- 0.75101 0.75319 0.77358 0.78791 0.81018 Alpha virt. eigenvalues -- 0.82270 0.84561 0.87343 0.89118 0.90696 Alpha virt. eigenvalues -- 0.91415 0.93597 0.95333 0.96969 1.01126 Alpha virt. eigenvalues -- 1.02380 1.04617 1.05663 1.07080 1.09976 Alpha virt. eigenvalues -- 1.12121 1.14541 1.17294 1.18959 1.20855 Alpha virt. eigenvalues -- 1.23281 1.23699 1.25506 1.27681 1.29213 Alpha virt. eigenvalues -- 1.30105 1.31267 1.31615 1.34058 1.38585 Alpha virt. eigenvalues -- 1.38812 1.39739 1.39986 1.41717 1.45646 Alpha virt. eigenvalues -- 1.47287 1.48621 1.49195 1.50197 1.52304 Alpha virt. eigenvalues -- 1.58020 1.66689 1.67300 1.69511 1.70818 Alpha virt. eigenvalues -- 1.72919 1.76207 1.79950 1.81847 1.83309 Alpha virt. eigenvalues -- 1.84406 1.85610 1.86218 1.88293 1.89862 Alpha virt. eigenvalues -- 1.92623 1.94806 1.96159 1.99025 2.01770 Alpha virt. eigenvalues -- 2.04176 2.07655 2.09458 2.13599 2.14738 Alpha virt. eigenvalues -- 2.16262 2.17672 2.21135 2.22216 2.23666 Alpha virt. eigenvalues -- 2.25187 2.26065 2.26532 2.28143 2.30160 Alpha virt. eigenvalues -- 2.32133 2.32963 2.35859 2.36257 2.37939 Alpha virt. eigenvalues -- 2.40348 2.41698 2.44619 2.45004 2.46781 Alpha virt. eigenvalues -- 2.52263 2.55803 2.56830 2.61390 2.64106 Alpha virt. eigenvalues -- 2.72540 2.74236 2.74738 2.76997 2.78313 Alpha virt. eigenvalues -- 2.80612 2.81592 2.82774 2.83696 2.85137 Alpha virt. eigenvalues -- 2.86573 2.89627 2.91940 2.99944 3.02759 Alpha virt. eigenvalues -- 3.11926 3.20017 3.21993 3.23071 3.25821 Alpha virt. eigenvalues -- 3.27570 3.28623 3.31992 3.34371 3.38628 Alpha virt. eigenvalues -- 3.38798 3.41029 3.44297 3.45026 3.45814 Alpha virt. eigenvalues -- 3.49127 3.51565 3.53061 3.55030 3.55886 Alpha virt. eigenvalues -- 3.56954 3.59742 3.61077 3.62670 3.63837 Alpha virt. eigenvalues -- 3.64856 3.66595 3.68770 3.74364 3.75852 Alpha virt. eigenvalues -- 3.79431 3.81487 3.86291 3.89831 3.92633 Alpha virt. eigenvalues -- 4.18867 4.19500 4.21226 4.22510 4.23448 Alpha virt. eigenvalues -- 4.27897 4.31342 4.39649 4.41804 4.42423 Alpha virt. eigenvalues -- 4.46285 5.98013 6.39846 6.43015 6.48870 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22901 9.28032 9.46734 Alpha virt. eigenvalues -- 11.54147 11.68307 11.73869 23.84953 23.89965 Alpha virt. eigenvalues -- 23.96671 23.99103 24.01630 24.05148 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566196 0.297944 0.093059 -0.119429 0.138725 -0.027203 2 Si 0.297944 11.495780 0.258832 -0.067590 -0.129780 -0.003146 3 C 0.093059 0.258832 5.710042 0.046738 -0.023577 0.011722 4 C -0.119429 -0.067590 0.046738 5.392803 0.109999 -0.037380 5 C 0.138725 -0.129780 -0.023577 0.109999 5.464644 0.412102 6 H -0.027203 -0.003146 0.011722 -0.037380 0.412102 0.606347 7 H -0.058434 0.025260 -0.015557 -0.032872 0.417665 -0.039812 8 H -0.000762 0.023606 -0.075771 0.468378 -0.076210 -0.008182 9 H 0.013379 0.002290 -0.018092 0.386626 -0.027515 -0.000991 10 H -0.010186 -0.016242 0.392775 -0.040107 0.015381 -0.000184 11 H -0.005384 -0.024035 0.394685 -0.029431 0.016642 -0.000180 12 F 0.034490 0.308728 0.027428 -0.020959 -0.021114 -0.000085 13 C -0.042621 0.286816 -0.027572 0.029866 -0.033944 -0.001343 14 C -0.020153 -0.042841 -0.017488 0.021639 0.033433 0.000580 15 H -0.002744 0.006215 -0.002698 -0.001624 -0.000385 0.000026 16 H 0.001365 -0.002504 0.000483 0.001033 -0.000624 -0.000002 17 H -0.002163 0.006876 0.000670 -0.004403 0.000579 0.000003 18 H -0.008974 -0.022475 -0.000577 -0.000527 0.000967 -0.000000 19 H 0.001399 -0.008583 -0.013235 -0.000726 -0.000770 0.000011 20 H 0.390885 -0.045958 -0.003146 0.014592 0.005622 -0.001845 21 H 0.397820 0.019191 -0.016316 0.021411 -0.085733 -0.011237 7 8 9 10 11 12 1 C -0.058434 -0.000762 0.013379 -0.010186 -0.005384 0.034490 2 Si 0.025260 0.023606 0.002290 -0.016242 -0.024035 0.308728 3 C -0.015557 -0.075771 -0.018092 0.392775 0.394685 0.027428 4 C -0.032872 0.468378 0.386626 -0.040107 -0.029431 -0.020959 5 C 0.417665 -0.076210 -0.027515 0.015381 0.016642 -0.021114 6 H -0.039812 -0.008182 -0.000991 -0.000184 -0.000180 -0.000085 7 H 0.592616 0.007950 -0.008210 0.000921 -0.000212 -0.000997 8 H 0.007950 0.600074 -0.039766 0.007411 -0.010796 -0.000141 9 H -0.008210 -0.039766 0.604862 -0.011750 -0.000571 -0.000025 10 H 0.000921 0.007411 -0.011750 0.561296 -0.030087 -0.002444 11 H -0.000212 -0.010796 -0.000571 -0.030087 0.572565 0.000765 12 F -0.000997 -0.000141 -0.000025 -0.002444 0.000765 9.230730 13 C -0.000002 -0.000998 -0.000655 -0.003030 0.007425 -0.063549 14 C -0.000437 -0.000191 -0.000073 0.003406 -0.006493 0.014813 15 H 0.000005 -0.000041 -0.000001 -0.000029 0.000121 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000001 0.000894 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000407 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000997 20 H -0.009025 -0.000134 -0.000195 -0.000028 0.000028 -0.001217 21 H 0.007827 0.000595 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.042621 -0.020153 -0.002744 0.001365 -0.002163 -0.008974 2 Si 0.286816 -0.042841 0.006215 -0.002504 0.006876 -0.022475 3 C -0.027572 -0.017488 -0.002698 0.000483 0.000670 -0.000577 4 C 0.029866 0.021639 -0.001624 0.001033 -0.004403 -0.000527 5 C -0.033944 0.033433 -0.000385 -0.000624 0.000579 0.000967 6 H -0.001343 0.000580 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000437 0.000005 0.000000 0.000007 0.000010 8 H -0.000998 -0.000191 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000655 -0.000073 -0.000001 -0.000001 0.000031 0.000008 10 H -0.003030 0.003406 -0.000029 0.000002 -0.000001 -0.000050 11 H 0.007425 -0.006493 0.000121 -0.000100 0.000894 -0.000055 12 F -0.063549 0.014813 -0.000050 -0.000153 -0.000049 -0.000407 13 C 5.910625 -0.212678 -0.056674 -0.007671 -0.063577 0.408244 14 C -0.212678 5.461019 0.427221 0.384259 0.430016 -0.038183 15 H -0.056674 0.427221 0.575858 -0.031857 -0.034885 -0.005466 16 H -0.007671 0.384259 -0.031857 0.579849 -0.030426 -0.007439 17 H -0.063577 0.430016 -0.034885 -0.030426 0.573092 0.007691 18 H 0.408244 -0.038183 -0.005466 -0.007439 0.007691 0.572481 19 H 0.393478 -0.035130 0.007502 -0.008162 -0.004804 -0.031822 20 H -0.000895 0.004154 -0.000062 -0.000002 -0.000018 0.000080 21 H 0.006240 -0.009077 0.002298 -0.000079 0.000157 0.000773 19 20 21 1 C 0.001399 0.390885 0.397820 2 Si -0.008583 -0.045958 0.019191 3 C -0.013235 -0.003146 -0.016316 4 C -0.000726 0.014592 0.021411 5 C -0.000770 0.005622 -0.085733 6 H 0.000011 -0.001845 -0.011237 7 H 0.000005 -0.009025 0.007827 8 H 0.000038 -0.000134 0.000595 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000997 -0.001217 0.000800 13 C 0.393478 -0.000895 0.006240 14 C -0.035130 0.004154 -0.009077 15 H 0.007502 -0.000062 0.002298 16 H -0.008162 -0.000002 -0.000079 17 H -0.004804 -0.000018 0.000157 18 H -0.031822 0.000080 0.000773 19 H 0.570902 -0.000090 -0.000058 20 H -0.000090 0.559638 -0.031329 21 H -0.000058 -0.031329 0.580748 Mulliken charges: 1 1 C -0.637212 2 Si 1.631616 3 C -0.722406 4 C -0.138036 5 C -0.216108 6 H 0.100800 7 H 0.113291 8 H 0.104795 9 H 0.100747 10 H 0.133031 11 H 0.113610 12 F -0.507561 13 C -0.527486 14 C -0.397798 15 H 0.117271 16 H 0.122038 17 H 0.120163 18 H 0.125713 19 H 0.128247 20 H 0.118943 21 H 0.116341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401928 2 Si 1.631616 3 C -0.475765 4 C 0.067507 5 C -0.002018 12 F -0.507561 13 C -0.273525 14 C -0.038325 APT charges: 1 1 C -0.291448 2 Si 1.589984 3 C -0.290772 4 C 0.115970 5 C 0.116807 6 H -0.057610 7 H -0.039623 8 H -0.043239 9 H -0.053923 10 H -0.016270 11 H -0.003309 12 F -0.713610 13 C -0.273350 14 C 0.085186 15 H -0.015023 16 H -0.033086 17 H -0.014149 18 H -0.021490 19 H -0.022368 20 H -0.010573 21 H -0.008105 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310126 2 Si 1.589984 3 C -0.310351 4 C 0.018808 5 C 0.019574 12 F -0.713610 13 C -0.317208 14 C 0.022929 Electronic spatial extent (au): = 1261.1743 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1615 Y= -1.8894 Z= 0.2243 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2445 YY= -63.3096 ZZ= -57.1669 XY= 0.9013 XZ= -0.2041 YZ= 0.5674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6625 YY= -4.4026 ZZ= 1.7401 XY= 0.9013 XZ= -0.2041 YZ= 0.5674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6109 YYY= 2.5990 ZZZ= -1.9492 XYY= 1.7705 XXY= 7.1253 XXZ= -1.5224 XZZ= -2.3620 YZZ= 6.5588 YYZ= 1.9581 XYZ= -0.9511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2850 YYYY= -477.0497 ZZZZ= -333.1879 XXXY= -3.2226 XXXZ= -3.5122 YYYX= -1.4267 YYYZ= 0.1800 ZZZX= 1.0263 ZZZY= -3.3324 XXYY= -232.5193 XXZZ= -211.0169 YYZZ= -123.8039 XXYZ= -2.6645 YYXZ= 1.1467 ZZXY= -1.2737 N-N= 4.865795495630D+02 E-N=-2.449462169104D+03 KE= 6.240373873971D+02 Exact polarizability: 102.749 -1.183 85.434 0.187 0.927 86.926 Approx polarizability: 131.163 -1.749 123.897 -0.002 -0.144 124.113 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 -0.000008105 -0.000011316 0.000030073 2 14 0.000000119 -0.000006190 0.000056998 3 6 0.000020555 -0.000018370 0.000086490 4 6 -0.000042016 0.000071842 0.000034949 5 6 -0.000081627 0.000003880 -0.000013553 6 1 0.000038771 0.000037665 -0.000006608 7 1 0.000049387 -0.000027579 0.000024091 8 1 0.000048871 -0.000024078 -0.000025178 9 1 -0.000014964 -0.000053456 -0.000000697 10 1 -0.000037493 -0.000018555 -0.000055950 11 1 0.000025274 0.000046229 -0.000052350 12 9 0.000000981 0.000002057 -0.000005460 13 6 0.000023029 0.000028926 0.000314987 14 6 0.000052439 0.000076651 0.000937334 15 1 0.000660463 0.000405383 -0.000110140 16 1 -0.000008080 -0.000114467 -0.001117292 17 1 -0.000722798 -0.000398522 -0.000056107 18 1 0.000018708 0.000079292 -0.000006378 19 1 -0.000023312 -0.000079443 0.000010946 20 1 0.000015868 0.000014076 -0.000019444 21 1 -0.000016070 -0.000014027 -0.000026711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117292 RMS 0.000239495 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 486.5136022331 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= 2.33D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000023 -0.000046 -0.000001 Rot= 1.000000 0.000008 -0.000001 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) = -626.034403094 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 0.62968074D+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= 6.64D+01 1.75D+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= 4.47D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.64D-07 5.14D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-13 5.41D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.24D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.82 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 -- -66.10971 -24.64786 -10.17293 -10.17149 -10.17068 Alpha occ. eigenvalues -- -10.16101 -10.15295 -10.15269 -5.27967 -3.64047 Alpha occ. eigenvalues -- -3.63695 -3.63627 -1.16479 -0.80753 -0.76296 Alpha occ. eigenvalues -- -0.71187 -0.65106 -0.62396 -0.56906 -0.51312 Alpha occ. eigenvalues -- -0.47200 -0.46859 -0.45090 -0.43862 -0.43118 Alpha occ. eigenvalues -- -0.42215 -0.41138 -0.37848 -0.37620 -0.36790 Alpha occ. eigenvalues -- -0.35927 -0.35482 -0.34059 -0.32968 -0.28901 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00845 0.00784 0.01407 0.01731 0.02546 Alpha virt. eigenvalues -- 0.03850 0.04254 0.04936 0.05356 0.05660 Alpha virt. eigenvalues -- 0.06868 0.07176 0.07504 0.08863 0.09004 Alpha virt. eigenvalues -- 0.09885 0.10214 0.10439 0.10894 0.12167 Alpha virt. eigenvalues -- 0.12234 0.12919 0.13098 0.13624 0.14206 Alpha virt. eigenvalues -- 0.14381 0.14901 0.15247 0.16139 0.17403 Alpha virt. eigenvalues -- 0.17596 0.18210 0.19527 0.20305 0.20770 Alpha virt. eigenvalues -- 0.21179 0.21908 0.22977 0.23743 0.24734 Alpha virt. eigenvalues -- 0.25436 0.26309 0.27773 0.28756 0.29135 Alpha virt. eigenvalues -- 0.29812 0.30339 0.31744 0.33197 0.34113 Alpha virt. eigenvalues -- 0.34223 0.34786 0.35652 0.36654 0.38193 Alpha virt. eigenvalues -- 0.38773 0.39358 0.41753 0.42021 0.43341 Alpha virt. eigenvalues -- 0.44562 0.46479 0.46936 0.47231 0.48654 Alpha virt. eigenvalues -- 0.52099 0.53034 0.53791 0.54470 0.55797 Alpha virt. eigenvalues -- 0.56758 0.57576 0.59132 0.60144 0.61168 Alpha virt. eigenvalues -- 0.62013 0.62484 0.63744 0.64054 0.65529 Alpha virt. eigenvalues -- 0.66298 0.67377 0.67773 0.70140 0.70995 Alpha virt. eigenvalues -- 0.71410 0.72962 0.73686 0.74179 0.74932 Alpha virt. eigenvalues -- 0.75046 0.75187 0.77330 0.78783 0.80995 Alpha virt. eigenvalues -- 0.82261 0.84546 0.87336 0.89122 0.90699 Alpha virt. eigenvalues -- 0.91376 0.93563 0.95339 0.96932 1.01126 Alpha virt. eigenvalues -- 1.02400 1.04556 1.05714 1.07065 1.09963 Alpha virt. eigenvalues -- 1.12103 1.14538 1.17285 1.18956 1.20837 Alpha virt. eigenvalues -- 1.23257 1.23748 1.25507 1.27672 1.29239 Alpha virt. eigenvalues -- 1.30112 1.31253 1.31612 1.34080 1.38577 Alpha virt. eigenvalues -- 1.38829 1.39749 1.39974 1.41714 1.45622 Alpha virt. eigenvalues -- 1.47315 1.48571 1.49180 1.50192 1.52294 Alpha virt. eigenvalues -- 1.57989 1.66659 1.67207 1.69494 1.70818 Alpha virt. eigenvalues -- 1.72894 1.76148 1.79819 1.81702 1.83157 Alpha virt. eigenvalues -- 1.84299 1.85608 1.86165 1.88235 1.89786 Alpha virt. eigenvalues -- 1.92572 1.94731 1.96195 1.98995 2.01745 Alpha virt. eigenvalues -- 2.04172 2.07524 2.09273 2.13497 2.14707 Alpha virt. eigenvalues -- 2.16112 2.17678 2.20990 2.22013 2.23486 Alpha virt. eigenvalues -- 2.25082 2.25885 2.26449 2.28054 2.29940 Alpha virt. eigenvalues -- 2.32019 2.32911 2.35501 2.36169 2.37955 Alpha virt. eigenvalues -- 2.39947 2.41403 2.44368 2.44828 2.46897 Alpha virt. eigenvalues -- 2.51948 2.55639 2.56651 2.61240 2.64106 Alpha virt. eigenvalues -- 2.72543 2.74221 2.74751 2.77007 2.78348 Alpha virt. eigenvalues -- 2.80583 2.81561 2.82754 2.83638 2.85106 Alpha virt. eigenvalues -- 2.86551 2.89577 2.91767 2.99899 3.02762 Alpha virt. eigenvalues -- 3.11875 3.19930 3.22009 3.23077 3.25831 Alpha virt. eigenvalues -- 3.27600 3.28626 3.32051 3.34220 3.38601 Alpha virt. eigenvalues -- 3.38835 3.41044 3.44245 3.45018 3.45910 Alpha virt. eigenvalues -- 3.49129 3.51558 3.53059 3.55003 3.55970 Alpha virt. eigenvalues -- 3.57008 3.59731 3.61041 3.62682 3.63803 Alpha virt. eigenvalues -- 3.64896 3.66628 3.68782 3.74367 3.75929 Alpha virt. eigenvalues -- 3.79418 3.81480 3.86298 3.89852 3.92592 Alpha virt. eigenvalues -- 4.18144 4.19329 4.21086 4.22570 4.23413 Alpha virt. eigenvalues -- 4.27547 4.30531 4.39463 4.41559 4.42176 Alpha virt. eigenvalues -- 4.46297 5.98006 6.39843 6.43013 6.48865 Alpha virt. eigenvalues -- 9.10145 9.10410 9.22896 9.28025 9.46730 Alpha virt. eigenvalues -- 11.54146 11.68295 11.73865 23.84582 23.89977 Alpha virt. eigenvalues -- 23.96374 23.98780 24.01637 24.04766 66.89877 Alpha virt. eigenvalues -- 141.47699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567111 0.297972 0.092769 -0.118536 0.136853 -0.027150 2 Si 0.297972 11.496681 0.258254 -0.066755 -0.130427 -0.003171 3 C 0.092769 0.258254 5.713139 0.041180 -0.020879 0.011708 4 C -0.118536 -0.066755 0.041180 5.407630 0.102377 -0.037482 5 C 0.136853 -0.130427 -0.020879 0.102377 5.474211 0.411950 6 H -0.027150 -0.003171 0.011708 -0.037482 0.411950 0.606071 7 H -0.058660 0.025471 -0.015559 -0.033345 0.417447 -0.039710 8 H -0.000639 0.024010 -0.076771 0.469028 -0.077498 -0.008165 9 H 0.013305 0.002232 -0.017979 0.385734 -0.027297 -0.000988 10 H -0.010129 -0.016151 0.392369 -0.039803 0.015141 -0.000184 11 H -0.005425 -0.024216 0.395121 -0.029709 0.016833 -0.000179 12 F 0.034435 0.308716 0.027578 -0.021148 -0.021016 -0.000085 13 C -0.042468 0.287103 -0.027893 0.030491 -0.034493 -0.001339 14 C -0.020071 -0.043597 -0.017477 0.021563 0.033695 0.000584 15 H -0.002727 0.006701 -0.002692 -0.001695 -0.000426 0.000027 16 H 0.001408 -0.002524 0.000424 0.001067 -0.000647 -0.000002 17 H -0.002154 0.006448 0.000560 -0.004296 0.000605 0.000003 18 H -0.008931 -0.022828 -0.000549 -0.000539 0.000987 -0.000000 19 H 0.001370 -0.008201 -0.013266 -0.000759 -0.000764 0.000010 20 H 0.391011 -0.046074 -0.003209 0.014774 0.005462 -0.001845 21 H 0.397473 0.019692 -0.016273 0.021236 -0.085837 -0.011229 7 8 9 10 11 12 1 C -0.058660 -0.000639 0.013305 -0.010129 -0.005425 0.034435 2 Si 0.025471 0.024010 0.002232 -0.016151 -0.024216 0.308716 3 C -0.015559 -0.076771 -0.017979 0.392369 0.395121 0.027578 4 C -0.033345 0.469028 0.385734 -0.039803 -0.029709 -0.021148 5 C 0.417447 -0.077498 -0.027297 0.015141 0.016833 -0.021016 6 H -0.039710 -0.008165 -0.000988 -0.000184 -0.000179 -0.000085 7 H 0.592994 0.007929 -0.008203 0.000942 -0.000212 -0.000991 8 H 0.007929 0.600585 -0.039492 0.007384 -0.010784 -0.000140 9 H -0.008203 -0.039492 0.604768 -0.011750 -0.000567 -0.000025 10 H 0.000942 0.007384 -0.011750 0.561457 -0.030172 -0.002440 11 H -0.000212 -0.010784 -0.000567 -0.030172 0.572282 0.000760 12 F -0.000991 -0.000140 -0.000025 -0.002440 0.000760 9.230702 13 C -0.000019 -0.000940 -0.000660 -0.003001 0.007278 -0.063545 14 C -0.000448 -0.000283 -0.000057 0.003380 -0.006260 0.014825 15 H 0.000005 -0.000042 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000003 0.000087 0.000717 0.000986 20 H -0.009012 -0.000131 -0.000196 -0.000027 0.000027 -0.001222 21 H 0.007811 0.000616 -0.000094 -0.000172 -0.000105 0.000803 13 14 15 16 17 18 1 C -0.042468 -0.020071 -0.002727 0.001408 -0.002154 -0.008931 2 Si 0.287103 -0.043597 0.006701 -0.002524 0.006448 -0.022828 3 C -0.027893 -0.017477 -0.002692 0.000424 0.000560 -0.000549 4 C 0.030491 0.021563 -0.001695 0.001067 -0.004296 -0.000539 5 C -0.034493 0.033695 -0.000426 -0.000647 0.000605 0.000987 6 H -0.001339 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000019 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000940 -0.000283 -0.000042 -0.000009 0.000146 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003001 0.003380 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007278 -0.006260 0.000119 -0.000101 0.000874 -0.000055 12 F -0.063545 0.014825 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910456 -0.212433 -0.056911 -0.007565 -0.063255 0.408195 14 C -0.212433 5.460901 0.426768 0.384207 0.430506 -0.037747 15 H -0.056911 0.426768 0.575470 -0.031037 -0.034845 -0.005477 16 H -0.007565 0.384207 -0.031037 0.579874 -0.031273 -0.007508 17 H -0.063255 0.430506 -0.034845 -0.031273 0.573360 0.007673 18 H 0.408195 -0.037747 -0.005477 -0.007508 0.007673 0.572316 19 H 0.393500 -0.035540 0.007519 -0.008098 -0.004789 -0.031819 20 H -0.000884 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006303 -0.009353 0.002338 -0.000077 0.000161 0.000774 19 20 21 1 C 0.001370 0.391011 0.397473 2 Si -0.008201 -0.046074 0.019692 3 C -0.013266 -0.003209 -0.016273 4 C -0.000759 0.014774 0.021236 5 C -0.000764 0.005462 -0.085837 6 H 0.000010 -0.001845 -0.011229 7 H 0.000005 -0.009012 0.007811 8 H 0.000038 -0.000131 0.000616 9 H -0.000003 -0.000196 -0.000094 10 H 0.000087 -0.000027 -0.000172 11 H 0.000717 0.000027 -0.000105 12 F 0.000986 -0.001222 0.000803 13 C 0.393500 -0.000884 0.006303 14 C -0.035540 0.004179 -0.009353 15 H 0.007519 -0.000064 0.002338 16 H -0.008098 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031819 0.000080 0.000774 19 H 0.571033 -0.000090 -0.000057 20 H -0.000090 0.559450 -0.031297 21 H -0.000057 -0.031297 0.580925 Mulliken charges: 1 1 C -0.636818 2 Si 1.630663 3 C -0.720555 4 C -0.141014 5 C -0.216280 6 H 0.101176 7 H 0.113537 8 H 0.105151 9 H 0.101237 10 H 0.133145 11 H 0.113774 12 F -0.507542 13 C -0.527920 14 C -0.397341 15 H 0.117052 16 H 0.122015 17 H 0.120303 18 H 0.125854 19 H 0.128121 20 H 0.119086 21 H 0.116359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401373 2 Si 1.630663 3 C -0.473636 4 C 0.065373 5 C -0.001567 12 F -0.507542 13 C -0.273945 14 C -0.037972 APT charges: 1 1 C -0.291426 2 Si 1.589892 3 C -0.291220 4 C 0.119381 5 C 0.117581 6 H -0.057518 7 H -0.040776 8 H -0.045379 9 H -0.054660 10 H -0.016520 11 H -0.002933 12 F -0.713523 13 C -0.273301 14 C 0.084918 15 H -0.014309 16 H -0.033065 17 H -0.014628 18 H -0.021394 19 H -0.022396 20 H -0.010391 21 H -0.008334 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310151 2 Si 1.589892 3 C -0.310672 4 C 0.019342 5 C 0.019287 12 F -0.713523 13 C -0.317091 14 C 0.022916 Electronic spatial extent (au): = 1261.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1655 Y= -1.8847 Z= 0.2199 Tot= 1.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2602 YY= -63.3364 ZZ= -57.1693 XY= 0.9113 XZ= -0.1713 YZ= 0.5790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6618 YY= -4.4144 ZZ= 1.7526 XY= 0.9113 XZ= -0.1713 YZ= 0.5790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7231 YYY= 2.6770 ZZZ= -1.9499 XYY= 1.6913 XXY= 7.1252 XXZ= -1.6376 XZZ= -2.3640 YZZ= 6.5807 YYZ= 1.9449 XYZ= -1.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6984 YYYY= -477.4611 ZZZZ= -333.1669 XXXY= -3.1303 XXXZ= -3.0772 YYYX= -1.2453 YYYZ= 0.2000 ZZZX= 1.0331 ZZZY= -3.3514 XXYY= -232.6367 XXZZ= -211.1144 YYZZ= -123.8937 XXYZ= -2.4375 YYXZ= 1.3002 ZZXY= -1.2957 N-N= 4.865136022331D+02 E-N=-2.449312778212D+03 KE= 6.240170794426D+02 Exact polarizability: 102.859 -1.128 85.632 0.175 0.928 86.963 Approx polarizability: 131.320 -1.626 124.231 -0.021 -0.166 124.186 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 -0.000233476 -0.000508796 0.000231042 2 14 -0.000029886 0.000019937 0.000011038 3 6 0.000439243 0.000629206 -0.000067033 4 6 -0.000581353 -0.004654537 0.000209329 5 6 0.001549074 0.002169788 -0.000425732 6 1 -0.000097981 0.000176579 -0.000175627 7 1 -0.001478197 -0.002382777 0.000614693 8 1 0.001958910 0.004559400 -0.001141020 9 1 -0.001358258 0.000127368 0.000907606 10 1 -0.000273198 -0.000431450 0.000329040 11 1 -0.000158224 -0.000211359 -0.000240441 12 9 0.000001362 -0.000012123 0.000003788 13 6 0.000044242 -0.000039934 -0.000004586 14 6 -0.000027652 0.000172706 -0.000037487 15 1 0.000085891 -0.000072324 0.000166413 16 1 -0.000125372 -0.000017609 0.000001554 17 1 0.000067892 -0.000084029 -0.000136870 18 1 -0.000018097 0.000024415 0.000038985 19 1 -0.000018056 0.000016690 -0.000033209 20 1 0.000021526 0.000037567 0.000051394 21 1 0.000231609 0.000481282 -0.000302875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654537 RMS 0.001040650 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 486.6452862214 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= 2.35D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000023 0.000046 0.000001 Rot= 1.000000 -0.000008 0.000001 -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) = -626.034401381 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 0.62895658D+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= 6.62D+01 1.74D+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= 4.44D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.56D-07 5.01D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.00D-13 5.11D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.59 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 -- -66.10958 -24.64778 -10.17082 -10.17055 -10.17021 Alpha occ. eigenvalues -- -10.16098 -10.15262 -10.15242 -5.27954 -3.64035 Alpha occ. eigenvalues -- -3.63682 -3.63615 -1.16472 -0.80788 -0.76288 Alpha occ. eigenvalues -- -0.71211 -0.65144 -0.62391 -0.57102 -0.51301 Alpha occ. eigenvalues -- -0.47232 -0.46861 -0.45080 -0.43876 -0.43147 Alpha occ. eigenvalues -- -0.42216 -0.41168 -0.37839 -0.37631 -0.36833 Alpha occ. eigenvalues -- -0.35916 -0.35462 -0.34018 -0.33120 -0.28890 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00839 0.00797 0.01421 0.01740 0.02571 Alpha virt. eigenvalues -- 0.03860 0.04264 0.04942 0.05366 0.05675 Alpha virt. eigenvalues -- 0.06881 0.07186 0.07513 0.08874 0.09009 Alpha virt. eigenvalues -- 0.09898 0.10231 0.10453 0.10902 0.12194 Alpha virt. eigenvalues -- 0.12266 0.12931 0.13113 0.13635 0.14213 Alpha virt. eigenvalues -- 0.14401 0.14980 0.15263 0.16152 0.17443 Alpha virt. eigenvalues -- 0.17597 0.18220 0.19603 0.20364 0.20787 Alpha virt. eigenvalues -- 0.21186 0.21923 0.22982 0.23788 0.24742 Alpha virt. eigenvalues -- 0.25490 0.26400 0.27782 0.28775 0.29184 Alpha virt. eigenvalues -- 0.29834 0.30417 0.31738 0.33213 0.34114 Alpha virt. eigenvalues -- 0.34253 0.34855 0.35679 0.36665 0.38201 Alpha virt. eigenvalues -- 0.38779 0.39373 0.41712 0.42025 0.43333 Alpha virt. eigenvalues -- 0.44572 0.46492 0.46966 0.47252 0.48669 Alpha virt. eigenvalues -- 0.52138 0.53045 0.53813 0.54476 0.55808 Alpha virt. eigenvalues -- 0.56761 0.57629 0.59140 0.60177 0.61166 Alpha virt. eigenvalues -- 0.62017 0.62505 0.63786 0.64086 0.65557 Alpha virt. eigenvalues -- 0.66445 0.67413 0.67782 0.70222 0.71317 Alpha virt. eigenvalues -- 0.71682 0.72967 0.73702 0.74248 0.74985 Alpha virt. eigenvalues -- 0.75160 0.75447 0.77377 0.78802 0.81047 Alpha virt. eigenvalues -- 0.82273 0.84572 0.87353 0.89128 0.90711 Alpha virt. eigenvalues -- 0.91411 0.93622 0.95353 0.96982 1.01129 Alpha virt. eigenvalues -- 1.02390 1.04594 1.05724 1.07089 1.10002 Alpha virt. eigenvalues -- 1.12136 1.14534 1.17281 1.18961 1.20875 Alpha virt. eigenvalues -- 1.23253 1.23694 1.25510 1.27677 1.29216 Alpha virt. eigenvalues -- 1.30099 1.31263 1.31625 1.34026 1.38593 Alpha virt. eigenvalues -- 1.38839 1.39732 1.39997 1.41726 1.45657 Alpha virt. eigenvalues -- 1.47295 1.48585 1.49198 1.50205 1.52310 Alpha virt. eigenvalues -- 1.58071 1.66663 1.67424 1.69539 1.70896 Alpha virt. eigenvalues -- 1.72901 1.76274 1.80058 1.81966 1.83512 Alpha virt. eigenvalues -- 1.84505 1.85668 1.86322 1.88377 1.89941 Alpha virt. eigenvalues -- 1.92682 1.94770 1.96218 1.99023 2.01804 Alpha virt. eigenvalues -- 2.04255 2.07749 2.09632 2.13638 2.14818 Alpha virt. eigenvalues -- 2.16339 2.17675 2.21273 2.22393 2.23818 Alpha virt. eigenvalues -- 2.25328 2.26191 2.26683 2.28200 2.30436 Alpha virt. eigenvalues -- 2.32290 2.33148 2.36174 2.36279 2.37905 Alpha virt. eigenvalues -- 2.40703 2.42155 2.44663 2.45071 2.47036 Alpha virt. eigenvalues -- 2.52564 2.55996 2.57076 2.61482 2.64140 Alpha virt. eigenvalues -- 2.72547 2.74242 2.74773 2.77044 2.78277 Alpha virt. eigenvalues -- 2.80622 2.81608 2.82784 2.83694 2.85150 Alpha virt. eigenvalues -- 2.86595 2.89700 2.92035 3.00000 3.02732 Alpha virt. eigenvalues -- 3.11960 3.20069 3.21959 3.23078 3.25847 Alpha virt. eigenvalues -- 3.27532 3.28654 3.31980 3.34541 3.38622 Alpha virt. eigenvalues -- 3.38827 3.41041 3.44276 3.45025 3.45706 Alpha virt. eigenvalues -- 3.49122 3.51535 3.53061 3.55057 3.55767 Alpha virt. eigenvalues -- 3.56911 3.59739 3.61109 3.62654 3.63885 Alpha virt. eigenvalues -- 3.64824 3.66574 3.68725 3.74351 3.75765 Alpha virt. eigenvalues -- 3.79438 3.81493 3.86304 3.89802 3.92670 Alpha virt. eigenvalues -- 4.19266 4.19881 4.21450 4.22464 4.23427 Alpha virt. eigenvalues -- 4.28253 4.32135 4.39866 4.41979 4.42843 Alpha virt. eigenvalues -- 4.46295 5.98020 6.39849 6.43019 6.48875 Alpha virt. eigenvalues -- 9.10153 9.10418 9.22907 9.28038 9.46738 Alpha virt. eigenvalues -- 11.54146 11.68312 11.73873 23.85309 23.89951 Alpha virt. eigenvalues -- 23.96930 23.99452 24.01638 24.05590 66.89887 Alpha virt. eigenvalues -- 141.47714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564397 0.298081 0.093397 -0.120738 0.141584 -0.027283 2 Si 0.298081 11.495987 0.259021 -0.067665 -0.130316 -0.003132 3 C 0.093397 0.259021 5.707268 0.051493 -0.025930 0.011762 4 C -0.120738 -0.067665 0.051493 5.378219 0.117681 -0.037298 5 C 0.141584 -0.130316 -0.025930 0.117681 5.454703 0.412339 6 H -0.027283 -0.003132 0.011762 -0.037298 0.412339 0.606641 7 H -0.058228 0.025159 -0.015555 -0.032497 0.417968 -0.040003 8 H -0.000926 0.023247 -0.074872 0.467722 -0.074748 -0.008203 9 H 0.013443 0.002161 -0.018020 0.387498 -0.027628 -0.000993 10 H -0.010123 -0.016232 0.392953 -0.040290 0.015502 -0.000182 11 H -0.005398 -0.024334 0.394633 -0.029027 0.016556 -0.000181 12 F 0.034463 0.308710 0.027366 -0.020851 -0.021167 -0.000085 13 C -0.043091 0.287700 -0.027512 0.029453 -0.033722 -0.001347 14 C -0.020021 -0.043270 -0.017527 0.021500 0.033736 0.000583 15 H -0.002739 0.006700 -0.002708 -0.001657 -0.000433 0.000027 16 H 0.001405 -0.002540 0.000441 0.001048 -0.000638 -0.000002 17 H -0.002152 0.006476 0.000533 -0.004269 0.000594 0.000003 18 H -0.008919 -0.022798 -0.000575 -0.000507 0.000954 -0.000000 19 H 0.001398 -0.008330 -0.013273 -0.000711 -0.000784 0.000011 20 H 0.390931 -0.045994 -0.003152 0.014527 0.005686 -0.001845 21 H 0.397701 0.019403 -0.016248 0.021442 -0.085809 -0.011245 7 8 9 10 11 12 1 C -0.058228 -0.000926 0.013443 -0.010123 -0.005398 0.034463 2 Si 0.025159 0.023247 0.002161 -0.016232 -0.024334 0.308710 3 C -0.015555 -0.074872 -0.018020 0.392953 0.394633 0.027366 4 C -0.032497 0.467722 0.387498 -0.040290 -0.029027 -0.020851 5 C 0.417968 -0.074748 -0.027628 0.015502 0.016556 -0.021167 6 H -0.040003 -0.008203 -0.000993 -0.000182 -0.000181 -0.000085 7 H 0.592245 0.007969 -0.008215 0.000902 -0.000211 -0.000997 8 H 0.007969 0.599598 -0.040142 0.007442 -0.010799 -0.000141 9 H -0.008215 -0.040142 0.604998 -0.011753 -0.000577 -0.000025 10 H 0.000902 0.007442 -0.011753 0.561343 -0.030134 -0.002430 11 H -0.000211 -0.010799 -0.000577 -0.030134 0.572679 0.000765 12 F -0.000997 -0.000141 -0.000025 -0.002430 0.000765 9.230757 13 C 0.000023 -0.001032 -0.000660 -0.003042 0.007394 -0.063581 14 C -0.000451 -0.000141 -0.000057 0.003410 -0.006328 0.014839 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000712 0.000988 20 H -0.009021 -0.000135 -0.000195 -0.000029 0.000029 -0.001221 21 H 0.007849 0.000578 -0.000096 -0.000172 -0.000108 0.000800 13 14 15 16 17 18 1 C -0.043091 -0.020021 -0.002739 0.001405 -0.002152 -0.008919 2 Si 0.287700 -0.043270 0.006700 -0.002540 0.006476 -0.022798 3 C -0.027512 -0.017527 -0.002708 0.000441 0.000533 -0.000575 4 C 0.029453 0.021500 -0.001657 0.001048 -0.004269 -0.000507 5 C -0.033722 0.033736 -0.000433 -0.000638 0.000594 0.000954 6 H -0.001347 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000023 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.001032 -0.000141 -0.000039 -0.000010 0.000144 0.000008 9 H -0.000660 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003410 -0.000030 0.000002 -0.000000 -0.000050 11 H 0.007394 -0.006328 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063581 0.014839 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.911088 -0.213576 -0.056977 -0.007583 -0.063276 0.408176 14 C -0.213576 5.462349 0.426716 0.384167 0.430390 -0.037773 15 H -0.056977 0.426716 0.575558 -0.031018 -0.034851 -0.005478 16 H -0.007583 0.384167 -0.031018 0.579853 -0.031265 -0.007510 17 H -0.063276 0.430390 -0.034851 -0.031265 0.573471 0.007673 18 H 0.408176 -0.037773 -0.005478 -0.007510 0.007673 0.572356 19 H 0.393517 -0.035499 0.007519 -0.008099 -0.004790 -0.031820 20 H -0.000908 0.004171 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006407 -0.009328 0.002336 -0.000078 0.000161 0.000772 19 20 21 1 C 0.001398 0.390931 0.397701 2 Si -0.008330 -0.045994 0.019403 3 C -0.013273 -0.003152 -0.016248 4 C -0.000711 0.014527 0.021442 5 C -0.000784 0.005686 -0.085809 6 H 0.000011 -0.001845 -0.011245 7 H 0.000005 -0.009021 0.007849 8 H 0.000039 -0.000135 0.000578 9 H -0.000004 -0.000195 -0.000096 10 H 0.000088 -0.000029 -0.000172 11 H 0.000712 0.000029 -0.000108 12 F 0.000988 -0.001221 0.000800 13 C 0.393517 -0.000908 0.006407 14 C -0.035499 0.004171 -0.009328 15 H 0.007519 -0.000063 0.002336 16 H -0.008099 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000161 18 H -0.031820 0.000080 0.000772 19 H 0.571068 -0.000090 -0.000058 20 H -0.000090 0.559704 -0.031305 21 H -0.000058 -0.031305 0.580922 Mulliken charges: 1 1 C -0.637183 2 Si 1.631968 3 C -0.723493 4 C -0.135073 5 C -0.216128 6 H 0.100435 7 H 0.113037 8 H 0.104439 9 H 0.100227 10 H 0.132825 11 H 0.113487 12 F -0.507544 13 C -0.527451 14 C -0.397889 15 H 0.117069 16 H 0.122080 17 H 0.120306 18 H 0.125844 19 H 0.128116 20 H 0.118850 21 H 0.116076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402257 2 Si 1.631968 3 C -0.477181 4 C 0.069594 5 C -0.002655 12 F -0.507544 13 C -0.273491 14 C -0.038433 APT charges: 1 1 C -0.291439 2 Si 1.590193 3 C -0.290206 4 C 0.112650 5 C 0.116109 6 H -0.057774 7 H -0.038527 8 H -0.041177 9 H -0.053255 10 H -0.016124 11 H -0.003695 12 F -0.713715 13 C -0.273415 14 C 0.085487 15 H -0.014541 16 H -0.033205 17 H -0.014811 18 H -0.021455 19 H -0.022460 20 H -0.010696 21 H -0.007943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310078 2 Si 1.590193 3 C -0.310025 4 C 0.018217 5 C 0.019808 12 F -0.713715 13 C -0.317329 14 C 0.022929 Electronic spatial extent (au): = 1260.9898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1576 Y= -1.8948 Z= 0.2194 Tot= 1.9140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2240 YY= -63.2787 ZZ= -57.1669 XY= 0.8960 XZ= -0.1747 YZ= 0.5875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6659 YY= -4.3889 ZZ= 1.7229 XY= 0.8960 XZ= -0.1747 YZ= 0.5875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4992 YYY= 2.5051 ZZZ= -1.9566 XYY= 1.8239 XXY= 7.0917 XXZ= -1.6402 XZZ= -2.3276 YZZ= 6.5539 YYZ= 1.9118 XYZ= -1.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7895 YYYY= -476.5981 ZZZZ= -333.1624 XXXY= -3.2183 XXXZ= -3.1022 YYYX= -1.5448 YYYZ= 0.2757 ZZZX= 0.9573 ZZZY= -3.3433 XXYY= -232.2915 XXZZ= -211.0366 YYZZ= -123.7476 XXYZ= -2.3819 YYXZ= 1.2324 ZZXY= -1.3138 N-N= 4.866452862214D+02 E-N=-2.449611361805D+03 KE= 6.240582604799D+02 Exact polarizability: 102.642 -1.229 85.250 0.248 0.982 86.878 Approx polarizability: 131.007 -1.855 123.584 0.109 -0.018 124.022 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 0.000235647 0.000509698 -0.000232129 2 14 0.000029337 -0.000020088 -0.000009044 3 6 -0.000440561 -0.000630570 0.000071388 4 6 0.000665249 0.004901065 -0.000258470 5 6 -0.001594897 -0.002244615 0.000443687 6 1 0.000098393 -0.000179041 0.000174322 7 1 0.001521259 0.002450646 -0.000631453 8 1 -0.002060279 -0.004795127 0.001197469 9 1 0.001376816 -0.000127232 -0.000921488 10 1 0.000275238 0.000437674 -0.000329328 11 1 0.000157579 0.000214601 0.000238727 12 9 -0.000001058 0.000012557 0.000001120 13 6 -0.000044044 0.000040151 0.000005694 14 6 0.000027366 -0.000172633 0.000035485 15 1 -0.000085661 0.000070276 -0.000168768 16 1 0.000125178 0.000017517 -0.000003739 17 1 -0.000067890 0.000085370 0.000133798 18 1 0.000018237 -0.000025929 -0.000036913 19 1 0.000017997 -0.000014812 0.000034950 20 1 -0.000021245 -0.000041565 -0.000049036 21 1 -0.000232661 -0.000487945 0.000303729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901065 RMS 0.001087582 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 486.5191299901 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000061 0.000059 -0.000006 Rot= 1.000000 0.000001 0.000001 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) = -626.034402881 A.U. after 8 cycles NFock= 8 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 0.62988127D+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= 6.64D+01 1.77D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.89D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.01D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.63D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.20D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.82 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 -- -66.10969 -24.64782 -10.17179 -10.17096 -10.17083 Alpha occ. eigenvalues -- -10.16243 -10.15276 -10.15255 -5.27965 -3.64045 Alpha occ. eigenvalues -- -3.63693 -3.63626 -1.16475 -0.80771 -0.76255 Alpha occ. eigenvalues -- -0.71202 -0.65124 -0.62311 -0.57005 -0.51297 Alpha occ. eigenvalues -- -0.47215 -0.46859 -0.45023 -0.43870 -0.43133 Alpha occ. eigenvalues -- -0.42219 -0.41152 -0.37857 -0.37608 -0.36809 Alpha occ. eigenvalues -- -0.35850 -0.35473 -0.34041 -0.33046 -0.28900 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00848 0.00781 0.01413 0.01733 0.02554 Alpha virt. eigenvalues -- 0.03850 0.04254 0.04932 0.05356 0.05666 Alpha virt. eigenvalues -- 0.06841 0.07179 0.07503 0.08862 0.09002 Alpha virt. eigenvalues -- 0.09887 0.10220 0.10449 0.10896 0.12161 Alpha virt. eigenvalues -- 0.12244 0.12907 0.13101 0.13628 0.14192 Alpha virt. eigenvalues -- 0.14387 0.14929 0.15253 0.16144 0.17408 Alpha virt. eigenvalues -- 0.17516 0.18203 0.19568 0.20315 0.20765 Alpha virt. eigenvalues -- 0.21178 0.21919 0.22966 0.23745 0.24738 Alpha virt. eigenvalues -- 0.25456 0.26351 0.27777 0.28757 0.29104 Alpha virt. eigenvalues -- 0.29813 0.30371 0.31715 0.33206 0.34108 Alpha virt. eigenvalues -- 0.34241 0.34819 0.35658 0.36655 0.38195 Alpha virt. eigenvalues -- 0.38777 0.39358 0.41733 0.42016 0.43334 Alpha virt. eigenvalues -- 0.44561 0.46488 0.46952 0.47240 0.48645 Alpha virt. eigenvalues -- 0.52116 0.53035 0.53792 0.54447 0.55805 Alpha virt. eigenvalues -- 0.56740 0.57604 0.59101 0.60154 0.61151 Alpha virt. eigenvalues -- 0.61956 0.62451 0.63751 0.64064 0.65531 Alpha virt. eigenvalues -- 0.66368 0.67377 0.67759 0.70135 0.71161 Alpha virt. eigenvalues -- 0.71505 0.72906 0.73636 0.74217 0.74879 Alpha virt. eigenvalues -- 0.75086 0.75253 0.77295 0.78732 0.81019 Alpha virt. eigenvalues -- 0.82265 0.84556 0.87338 0.89116 0.90684 Alpha virt. eigenvalues -- 0.91394 0.93582 0.95343 0.96952 1.01126 Alpha virt. eigenvalues -- 1.02419 1.04578 1.05690 1.07067 1.09983 Alpha virt. eigenvalues -- 1.12114 1.14533 1.17289 1.18944 1.20858 Alpha virt. eigenvalues -- 1.23263 1.23717 1.25501 1.27685 1.29217 Alpha virt. eigenvalues -- 1.30112 1.31260 1.31626 1.34047 1.38589 Alpha virt. eigenvalues -- 1.38834 1.39735 1.39987 1.41710 1.45637 Alpha virt. eigenvalues -- 1.47274 1.48574 1.49200 1.50193 1.52293 Alpha virt. eigenvalues -- 1.58032 1.66307 1.67264 1.69518 1.70846 Alpha virt. eigenvalues -- 1.72816 1.76139 1.79925 1.81823 1.83285 Alpha virt. eigenvalues -- 1.84401 1.85617 1.86229 1.88298 1.89834 Alpha virt. eigenvalues -- 1.92561 1.94718 1.96075 1.98831 2.01770 Alpha virt. eigenvalues -- 2.04018 2.07590 2.09435 2.13409 2.14682 Alpha virt. eigenvalues -- 2.16156 2.17301 2.21026 2.22179 2.23607 Alpha virt. eigenvalues -- 2.25188 2.25949 2.26373 2.28063 2.30157 Alpha virt. eigenvalues -- 2.31657 2.32706 2.35815 2.36057 2.37781 Alpha virt. eigenvalues -- 2.40251 2.41629 2.44401 2.44817 2.46744 Alpha virt. eigenvalues -- 2.52220 2.55809 2.56802 2.61243 2.64072 Alpha virt. eigenvalues -- 2.72528 2.74296 2.74752 2.77039 2.78297 Alpha virt. eigenvalues -- 2.80598 2.81581 2.82761 2.83657 2.85122 Alpha virt. eigenvalues -- 2.86571 2.89629 2.91895 2.99946 3.02737 Alpha virt. eigenvalues -- 3.11924 3.19994 3.21979 3.22961 3.25804 Alpha virt. eigenvalues -- 3.27574 3.28600 3.32002 3.34378 3.38539 Alpha virt. eigenvalues -- 3.38839 3.41024 3.44330 3.45065 3.45815 Alpha virt. eigenvalues -- 3.49233 3.51582 3.53111 3.55049 3.55907 Alpha virt. eigenvalues -- 3.56974 3.59749 3.61084 3.62673 3.63874 Alpha virt. eigenvalues -- 3.64862 3.66599 3.68804 3.74379 3.75837 Alpha virt. eigenvalues -- 3.79431 3.81471 3.86108 3.89826 3.92625 Alpha virt. eigenvalues -- 4.17951 4.19152 4.21113 4.22523 4.22800 Alpha virt. eigenvalues -- 4.27916 4.31309 4.39541 4.41663 4.42360 Alpha virt. eigenvalues -- 4.46295 5.98010 6.39847 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10414 9.22904 9.28030 9.46733 Alpha virt. eigenvalues -- 11.54143 11.68310 11.73869 23.84920 23.89078 Alpha virt. eigenvalues -- 23.96677 23.99059 24.01208 24.05147 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565338 0.298107 0.093351 -0.119825 0.139779 -0.027251 2 Si 0.298107 11.496343 0.258114 -0.066680 -0.130747 -0.003153 3 C 0.093351 0.258114 5.711308 0.045275 -0.022699 0.011740 4 C -0.119825 -0.066680 0.045275 5.394326 0.109257 -0.037417 5 C 0.139779 -0.130747 -0.022699 0.109257 5.464412 0.412250 6 H -0.027251 -0.003153 0.011740 -0.037417 0.412250 0.606335 7 H -0.058429 0.025317 -0.015589 -0.032871 0.417692 -0.039871 8 H -0.000773 0.023616 -0.075840 0.468393 -0.076163 -0.008183 9 H 0.013353 0.002214 -0.018003 0.386558 -0.027437 -0.000991 10 H -0.010103 -0.016257 0.392714 -0.040033 0.015314 -0.000183 11 H -0.005430 -0.024214 0.394859 -0.029372 0.016684 -0.000180 12 F 0.034417 0.308996 0.027490 -0.021054 -0.021068 -0.000085 13 C -0.043302 0.286709 -0.028570 0.030547 -0.034796 -0.001353 14 C -0.019906 -0.043195 -0.017103 0.021185 0.034084 0.000586 15 H -0.002733 0.006759 -0.002731 -0.001678 -0.000428 0.000027 16 H 0.001419 -0.002578 0.000447 0.001055 -0.000646 -0.000002 17 H -0.002186 0.006491 0.000556 -0.004271 0.000601 0.000003 18 H -0.008987 -0.022889 -0.000635 -0.000479 0.000940 -0.000000 19 H 0.001363 -0.008306 -0.013371 -0.000700 -0.000805 0.000010 20 H 0.391010 -0.046054 -0.003164 0.014638 0.005579 -0.001845 21 H 0.397586 0.019582 -0.016306 0.021359 -0.085839 -0.011237 7 8 9 10 11 12 1 C -0.058429 -0.000773 0.013353 -0.010103 -0.005430 0.034417 2 Si 0.025317 0.023616 0.002214 -0.016257 -0.024214 0.308996 3 C -0.015589 -0.075840 -0.018003 0.392714 0.394859 0.027490 4 C -0.032871 0.468393 0.386558 -0.040033 -0.029372 -0.021054 5 C 0.417692 -0.076163 -0.027437 0.015314 0.016684 -0.021068 6 H -0.039871 -0.008183 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592597 0.007950 -0.008209 0.000923 -0.000212 -0.000995 8 H 0.007950 0.600088 -0.039800 0.007412 -0.010792 -0.000140 9 H -0.008209 -0.039800 0.604886 -0.011750 -0.000572 -0.000025 10 H 0.000923 0.007412 -0.011750 0.561370 -0.030152 -0.002436 11 H -0.000212 -0.010792 -0.000572 -0.030152 0.572448 0.000762 12 F -0.000995 -0.000140 -0.000025 -0.002436 0.000762 9.230530 13 C 0.000013 -0.001005 -0.000661 -0.003036 0.007378 -0.063691 14 C -0.000451 -0.000192 -0.000059 0.003414 -0.006330 0.014868 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000152 17 H 0.000006 0.000145 0.000031 0.000000 0.000878 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000381 19 H 0.000005 0.000038 -0.000003 0.000085 0.000714 0.001003 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001219 21 H 0.007832 0.000596 -0.000095 -0.000172 -0.000106 0.000800 13 14 15 16 17 18 1 C -0.043302 -0.019906 -0.002733 0.001419 -0.002186 -0.008987 2 Si 0.286709 -0.043195 0.006759 -0.002578 0.006491 -0.022889 3 C -0.028570 -0.017103 -0.002731 0.000447 0.000556 -0.000635 4 C 0.030547 0.021185 -0.001678 0.001055 -0.004271 -0.000479 5 C -0.034796 0.034084 -0.000428 -0.000646 0.000601 0.000940 6 H -0.001353 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000013 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.001005 -0.000192 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000661 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003036 0.003414 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007378 -0.006330 0.000119 -0.000101 0.000878 -0.000053 12 F -0.063691 0.014868 -0.000052 -0.000152 -0.000048 -0.000381 13 C 5.924675 -0.218768 -0.057036 -0.007524 -0.063366 0.407343 14 C -0.218768 5.466083 0.426605 0.384211 0.430337 -0.038071 15 H -0.057036 0.426605 0.575607 -0.031038 -0.034835 -0.005468 16 H -0.007524 0.384211 -0.031038 0.579658 -0.031279 -0.007537 17 H -0.063366 0.430337 -0.034835 -0.031279 0.573505 0.007658 18 H 0.407343 -0.038071 -0.005468 -0.007537 0.007658 0.572734 19 H 0.392642 -0.035867 0.007506 -0.008125 -0.004781 -0.031433 20 H -0.000906 0.004181 -0.000063 -0.000002 -0.000017 0.000078 21 H 0.006414 -0.009360 0.002340 -0.000078 0.000161 0.000769 19 20 21 1 C 0.001363 0.391010 0.397586 2 Si -0.008306 -0.046054 0.019582 3 C -0.013371 -0.003164 -0.016306 4 C -0.000700 0.014638 0.021359 5 C -0.000805 0.005579 -0.085839 6 H 0.000010 -0.001845 -0.011237 7 H 0.000005 -0.009016 0.007832 8 H 0.000038 -0.000133 0.000596 9 H -0.000003 -0.000195 -0.000095 10 H 0.000085 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.001003 -0.001219 0.000800 13 C 0.392642 -0.000906 0.006414 14 C -0.035867 0.004181 -0.009360 15 H 0.007506 -0.000063 0.002340 16 H -0.008125 -0.000002 -0.000078 17 H -0.004781 -0.000017 0.000161 18 H -0.031433 0.000078 0.000769 19 H 0.571476 -0.000090 -0.000056 20 H -0.000090 0.559553 -0.031309 21 H -0.000056 -0.031309 0.580922 Mulliken charges: 1 1 C -0.636799 2 Si 1.631826 3 C -0.721843 4 C -0.138212 5 C -0.215966 6 H 0.100799 7 H 0.113294 8 H 0.104827 9 H 0.100754 10 H 0.132999 11 H 0.113643 12 F -0.507521 13 C -0.531707 14 C -0.396250 15 H 0.117165 16 H 0.122281 17 H 0.120411 18 H 0.126436 19 H 0.128692 20 H 0.118974 21 H 0.116195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401629 2 Si 1.631826 3 C -0.475201 4 C 0.067369 5 C -0.001873 12 F -0.507521 13 C -0.276579 14 C -0.036393 APT charges: 1 1 C -0.291459 2 Si 1.589605 3 C -0.290746 4 C 0.116173 5 C 0.116643 6 H -0.057602 7 H -0.039582 8 H -0.043332 9 H -0.054023 10 H -0.016348 11 H -0.003220 12 F -0.713157 13 C -0.269232 14 C 0.084399 15 H -0.014531 16 H -0.032704 17 H -0.014828 18 H -0.023250 19 H -0.024239 20 H -0.010536 21 H -0.008032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310027 2 Si 1.589605 3 C -0.310313 4 C 0.018818 5 C 0.019459 12 F -0.713157 13 C -0.316721 14 C 0.022336 Electronic spatial extent (au): = 1261.3537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= -1.8944 Z= 0.2202 Tot= 1.9137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2585 YY= -63.3158 ZZ= -57.1759 XY= 0.9195 XZ= -0.1734 YZ= 0.5825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6582 YY= -4.3991 ZZ= 1.7408 XY= 0.9195 XZ= -0.1734 YZ= 0.5825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4891 YYY= 2.5628 ZZZ= -1.9513 XYY= 1.7768 XXY= 7.0602 XXZ= -1.6343 XZZ= -2.3215 YZZ= 6.5644 YYZ= 1.9309 XYZ= -1.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7999 YYYY= -477.0907 ZZZZ= -333.3122 XXXY= -2.9576 XXXZ= -3.0855 YYYX= -1.2679 YYYZ= 0.2277 ZZZX= 0.9993 ZZZY= -3.3573 XXYY= -232.5243 XXZZ= -211.1462 YYZZ= -123.8516 XXYZ= -2.4179 YYXZ= 1.2625 ZZXY= -1.2896 N-N= 4.865191299901D+02 E-N=-2.449327239137D+03 KE= 6.240192484326D+02 Exact polarizability: 102.864 -1.257 85.521 0.216 0.963 87.061 Approx polarizability: 131.295 -1.836 124.027 0.054 -0.076 124.376 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 0.000039089 0.000060166 -0.000108102 2 14 0.000032366 0.000101212 -0.000008951 3 6 -0.000001771 -0.000016974 0.000068577 4 6 0.000023606 -0.000168829 -0.000021853 5 6 -0.000132922 -0.000065694 -0.000028974 6 1 0.000052559 -0.000059583 0.000057878 7 1 0.000075433 0.000125056 -0.000031605 8 1 0.000069455 0.000158040 -0.000041852 9 1 -0.000096044 0.000013776 0.000060409 10 1 0.000026285 0.000051196 -0.000030777 11 1 -0.000030110 -0.000032203 -0.000039559 12 9 -0.000005055 -0.000045596 0.000008626 13 6 -0.003632368 0.003435221 -0.000205690 14 6 0.000679851 -0.000385196 0.000012342 15 1 -0.000191232 0.000184416 -0.000430532 16 1 -0.000356009 -0.000069940 0.000011600 17 1 -0.000178730 0.000257430 0.000404971 18 1 0.001725184 -0.002008618 -0.003420362 19 1 0.001947477 -0.001465795 0.003630472 20 1 0.000006451 0.000050925 0.000043686 21 1 -0.000053513 -0.000119011 0.000069695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632368 RMS 0.001010481 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 486.6397714824 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000061 -0.000059 0.000006 Rot= 1.000000 -0.000001 -0.000001 -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) = -626.034401221 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.62929658D+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= 6.62D+01 1.73D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.82D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.02D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.72D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.31D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.59 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 -- -66.10959 -24.64782 -10.17168 -10.17088 -10.17054 Alpha occ. eigenvalues -- -10.15955 -10.15280 -10.15255 -5.27956 -3.64036 Alpha occ. eigenvalues -- -3.63684 -3.63616 -1.16477 -0.80768 -0.76330 Alpha occ. eigenvalues -- -0.71196 -0.65126 -0.62477 -0.57001 -0.51316 Alpha occ. eigenvalues -- -0.47216 -0.46861 -0.45148 -0.43869 -0.43131 Alpha occ. eigenvalues -- -0.42213 -0.41154 -0.37829 -0.37642 -0.36814 Alpha occ. eigenvalues -- -0.35993 -0.35470 -0.34036 -0.33043 -0.28890 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00837 0.00800 0.01415 0.01738 0.02564 Alpha virt. eigenvalues -- 0.03861 0.04263 0.04945 0.05366 0.05670 Alpha virt. eigenvalues -- 0.06908 0.07183 0.07514 0.08875 0.09011 Alpha virt. eigenvalues -- 0.09896 0.10225 0.10444 0.10900 0.12202 Alpha virt. eigenvalues -- 0.12254 0.12941 0.13111 0.13630 0.14227 Alpha virt. eigenvalues -- 0.14394 0.14952 0.15258 0.16147 0.17439 Alpha virt. eigenvalues -- 0.17674 0.18230 0.19563 0.20354 0.20793 Alpha virt. eigenvalues -- 0.21186 0.21912 0.22994 0.23786 0.24740 Alpha virt. eigenvalues -- 0.25469 0.26358 0.27778 0.28774 0.29213 Alpha virt. eigenvalues -- 0.29835 0.30384 0.31768 0.33205 0.34119 Alpha virt. eigenvalues -- 0.34236 0.34821 0.35673 0.36665 0.38199 Alpha virt. eigenvalues -- 0.38775 0.39372 0.41732 0.42029 0.43339 Alpha virt. eigenvalues -- 0.44572 0.46483 0.46950 0.47243 0.48677 Alpha virt. eigenvalues -- 0.52121 0.53043 0.53811 0.54498 0.55801 Alpha virt. eigenvalues -- 0.56778 0.57601 0.59170 0.60167 0.61184 Alpha virt. eigenvalues -- 0.62071 0.62545 0.63780 0.64079 0.65555 Alpha virt. eigenvalues -- 0.66375 0.67414 0.67800 0.70229 0.71194 Alpha virt. eigenvalues -- 0.71539 0.73015 0.73749 0.74212 0.75014 Alpha virt. eigenvalues -- 0.75132 0.75386 0.77418 0.78866 0.81021 Alpha virt. eigenvalues -- 0.82270 0.84562 0.87350 0.89133 0.90727 Alpha virt. eigenvalues -- 0.91394 0.93603 0.95349 0.96961 1.01129 Alpha virt. eigenvalues -- 1.02371 1.04572 1.05749 1.07088 1.09982 Alpha virt. eigenvalues -- 1.12125 1.14540 1.17278 1.18973 1.20855 Alpha virt. eigenvalues -- 1.23247 1.23724 1.25516 1.27664 1.29237 Alpha virt. eigenvalues -- 1.30099 1.31256 1.31612 1.34059 1.38580 Alpha virt. eigenvalues -- 1.38834 1.39747 1.39983 1.41730 1.45642 Alpha virt. eigenvalues -- 1.47335 1.48582 1.49178 1.50204 1.52311 Alpha virt. eigenvalues -- 1.58028 1.66960 1.67428 1.69516 1.70868 Alpha virt. eigenvalues -- 1.72977 1.76282 1.79952 1.81861 1.83378 Alpha virt. eigenvalues -- 1.84404 1.85659 1.86249 1.88313 1.89887 Alpha virt. eigenvalues -- 1.92687 1.94782 1.96342 1.99174 2.01778 Alpha virt. eigenvalues -- 2.04417 2.07685 2.09479 2.13716 2.14841 Alpha virt. eigenvalues -- 2.16289 2.18048 2.21239 2.22237 2.23718 Alpha virt. eigenvalues -- 2.25228 2.26128 2.26748 2.28205 2.30220 Alpha virt. eigenvalues -- 2.32427 2.33506 2.35878 2.36437 2.38087 Alpha virt. eigenvalues -- 2.40466 2.41834 2.44637 2.45070 2.47199 Alpha virt. eigenvalues -- 2.52285 2.55835 2.56907 2.61482 2.64174 Alpha virt. eigenvalues -- 2.72561 2.74172 2.74770 2.77012 2.78328 Alpha virt. eigenvalues -- 2.80598 2.81588 2.82774 2.83670 2.85134 Alpha virt. eigenvalues -- 2.86580 2.89645 2.91916 2.99953 3.02757 Alpha virt. eigenvalues -- 3.11905 3.20005 3.21989 3.23198 3.25881 Alpha virt. eigenvalues -- 3.27574 3.28661 3.32032 3.34376 3.38632 Alpha virt. eigenvalues -- 3.38873 3.41066 3.44193 3.44980 3.45802 Alpha virt. eigenvalues -- 3.49008 3.51516 3.53012 3.55017 3.55858 Alpha virt. eigenvalues -- 3.56928 3.59720 3.61064 3.62662 3.63813 Alpha virt. eigenvalues -- 3.64857 3.66605 3.68702 3.74338 3.75859 Alpha virt. eigenvalues -- 3.79424 3.81501 3.86501 3.89827 3.92637 Alpha virt. eigenvalues -- 4.18995 4.20198 4.21551 4.22511 4.24356 Alpha virt. eigenvalues -- 4.27859 4.31314 4.39755 4.41948 4.42569 Alpha virt. eigenvalues -- 4.46293 5.98016 6.39845 6.43015 6.48870 Alpha virt. eigenvalues -- 9.10151 9.10415 9.22899 9.28033 9.46735 Alpha virt. eigenvalues -- 11.54149 11.68298 11.73869 23.84967 23.90809 Alpha virt. eigenvalues -- 23.96665 23.99143 24.02137 24.05173 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566187 0.297939 0.092811 -0.119437 0.138641 -0.027179 2 Si 0.297939 11.496301 0.259184 -0.067787 -0.129991 -0.003147 3 C 0.092811 0.259184 5.709069 0.047395 -0.024122 0.011729 4 C -0.119437 -0.067787 0.047395 5.391715 0.110774 -0.037359 5 C 0.138641 -0.129991 -0.024122 0.110774 5.464558 0.412028 6 H -0.027179 -0.003147 0.011729 -0.037359 0.412028 0.606380 7 H -0.058459 0.025304 -0.015516 -0.032993 0.417744 -0.039842 8 H -0.000783 0.023615 -0.075822 0.468431 -0.076131 -0.008185 9 H 0.013393 0.002183 -0.017994 0.386655 -0.027481 -0.000989 10 H -0.010148 -0.016131 0.392612 -0.040062 0.015331 -0.000183 11 H -0.005394 -0.024332 0.394892 -0.029363 0.016705 -0.000181 12 F 0.034481 0.308431 0.027453 -0.020943 -0.021116 -0.000085 13 C -0.042255 0.288167 -0.026811 0.029377 -0.033411 -0.001334 14 C -0.020182 -0.043701 -0.017905 0.021888 0.033346 0.000581 15 H -0.002733 0.006644 -0.002669 -0.001675 -0.000432 0.000026 16 H 0.001395 -0.002490 0.000418 0.001061 -0.000639 -0.000002 17 H -0.002119 0.006437 0.000537 -0.004294 0.000598 0.000003 18 H -0.008867 -0.022709 -0.000487 -0.000570 0.001002 -0.000001 19 H 0.001405 -0.008201 -0.013168 -0.000772 -0.000742 0.000011 20 H 0.390930 -0.046015 -0.003197 0.014662 0.005574 -0.001845 21 H 0.397588 0.019515 -0.016213 0.021314 -0.085807 -0.011238 7 8 9 10 11 12 1 C -0.058459 -0.000783 0.013393 -0.010148 -0.005394 0.034481 2 Si 0.025304 0.023615 0.002183 -0.016131 -0.024332 0.308431 3 C -0.015516 -0.075822 -0.017994 0.392612 0.394892 0.027453 4 C -0.032993 0.468431 0.386655 -0.040062 -0.029363 -0.020943 5 C 0.417744 -0.076131 -0.027481 0.015331 0.016705 -0.021116 6 H -0.039842 -0.008185 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592628 0.007950 -0.008210 0.000922 -0.000212 -0.000993 8 H 0.007950 0.600042 -0.039834 0.007415 -0.010792 -0.000141 9 H -0.008210 -0.039834 0.604880 -0.011753 -0.000572 -0.000025 10 H 0.000922 0.007415 -0.011753 0.561431 -0.030153 -0.002434 11 H -0.000212 -0.010792 -0.000572 -0.030153 0.572515 0.000763 12 F -0.000993 -0.000141 -0.000025 -0.002434 0.000763 9.230928 13 C -0.000009 -0.000963 -0.000659 -0.003006 0.007293 -0.063431 14 C -0.000448 -0.000230 -0.000055 0.003377 -0.006258 0.014796 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000145 0.000031 -0.000000 0.000875 -0.000046 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000057 -0.000413 19 H 0.000005 0.000039 -0.000004 0.000090 0.000714 0.000971 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001223 21 H 0.007828 0.000598 -0.000095 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042255 -0.020182 -0.002733 0.001395 -0.002119 -0.008867 2 Si 0.288167 -0.043701 0.006644 -0.002490 0.006437 -0.022709 3 C -0.026811 -0.017905 -0.002669 0.000418 0.000537 -0.000487 4 C 0.029377 0.021888 -0.001675 0.001061 -0.004294 -0.000570 5 C -0.033411 0.033346 -0.000432 -0.000639 0.000598 0.001002 6 H -0.001334 0.000581 0.000026 -0.000002 0.000003 -0.000001 7 H -0.000009 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000963 -0.000230 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000659 -0.000055 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003006 0.003377 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007293 -0.006258 0.000118 -0.000100 0.000875 -0.000057 12 F -0.063431 0.014796 -0.000051 -0.000153 -0.000046 -0.000413 13 C 5.896547 -0.207206 -0.056849 -0.007622 -0.063162 0.409012 14 C -0.207206 5.457185 0.426875 0.384165 0.430553 -0.037442 15 H -0.056849 0.426875 0.575419 -0.031016 -0.034862 -0.005486 16 H -0.007622 0.384165 -0.031016 0.580067 -0.031258 -0.007481 17 H -0.063162 0.430553 -0.034862 -0.031258 0.573325 0.007686 18 H 0.409012 -0.037442 -0.005486 -0.007481 0.007686 0.571975 19 H 0.394358 -0.035164 0.007532 -0.008072 -0.004798 -0.032204 20 H -0.000886 0.004170 -0.000064 -0.000002 -0.000017 0.000082 21 H 0.006296 -0.009321 0.002334 -0.000077 0.000161 0.000777 19 20 21 1 C 0.001405 0.390930 0.397588 2 Si -0.008201 -0.046015 0.019515 3 C -0.013168 -0.003197 -0.016213 4 C -0.000772 0.014662 0.021314 5 C -0.000742 0.005574 -0.085807 6 H 0.000011 -0.001845 -0.011238 7 H 0.000005 -0.009018 0.007828 8 H 0.000039 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000090 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000107 12 F 0.000971 -0.001223 0.000803 13 C 0.394358 -0.000886 0.006296 14 C -0.035164 0.004170 -0.009321 15 H 0.007532 -0.000064 0.002334 16 H -0.008072 -0.000002 -0.000077 17 H -0.004798 -0.000017 0.000161 18 H -0.032204 0.000082 0.000777 19 H 0.570662 -0.000091 -0.000060 20 H -0.000091 0.559600 -0.031294 21 H -0.000060 -0.031294 0.580928 Mulliken charges: 1 1 C -0.637213 2 Si 1.630784 3 C -0.722196 4 C -0.138017 5 C -0.216430 6 H 0.100812 7 H 0.113296 8 H 0.104822 9 H 0.100722 10 H 0.132971 11 H 0.113617 12 F -0.507570 13 C -0.523447 14 C -0.399022 15 H 0.116957 16 H 0.121816 17 H 0.120199 18 H 0.125206 19 H 0.127490 20 H 0.118963 21 H 0.116239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402010 2 Si 1.630784 3 C -0.475608 4 C 0.067526 5 C -0.002321 12 F -0.507570 13 C -0.270750 14 C -0.040051 APT charges: 1 1 C -0.291402 2 Si 1.590468 3 C -0.290667 4 C 0.115829 5 C 0.117049 6 H -0.057693 7 H -0.039713 8 H -0.043202 9 H -0.053895 10 H -0.016298 11 H -0.003410 12 F -0.714078 13 C -0.277462 14 C 0.085987 15 H -0.014316 16 H -0.033563 17 H -0.014609 18 H -0.019604 19 H -0.020622 20 H -0.010552 21 H -0.008246 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310200 2 Si 1.590468 3 C -0.310375 4 C 0.018731 5 C 0.019642 12 F -0.714078 13 C -0.317688 14 C 0.023499 Electronic spatial extent (au): = 1261.0128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1641 Y= -1.8854 Z= 0.2192 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2261 YY= -63.2986 ZZ= -57.1606 XY= 0.8880 XZ= -0.1727 YZ= 0.5841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6690 YY= -4.4035 ZZ= 1.7345 XY= 0.8880 XZ= -0.1727 YZ= 0.5841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7329 YYY= 2.6173 ZZZ= -1.9550 XYY= 1.7388 XXY= 7.1561 XXZ= -1.6434 XZZ= -2.3702 YZZ= 6.5701 YYZ= 1.9257 XYZ= -1.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6920 YYYY= -476.9619 ZZZZ= -333.0196 XXXY= -3.3871 XXXZ= -3.0937 YYYX= -1.5225 YYYZ= 0.2482 ZZZX= 0.9912 ZZZY= -3.3376 XXYY= -232.4022 XXZZ= -211.0063 YYZZ= -123.7894 XXYZ= -2.4016 YYXZ= 1.2699 ZZXY= -1.3194 N-N= 4.866397714824D+02 E-N=-2.449596934845D+03 KE= 6.240560876188D+02 Exact polarizability: 102.637 -1.103 85.359 0.207 0.947 86.782 Approx polarizability: 131.032 -1.650 123.783 0.036 -0.107 123.836 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 -0.000038940 -0.000062823 0.000109247 2 14 -0.000032658 -0.000099470 0.000010418 3 6 0.000001530 0.000019545 -0.000068292 4 6 -0.000023732 0.000170497 0.000020703 5 6 0.000132707 0.000064208 0.000028664 6 1 -0.000052450 0.000056911 -0.000058993 7 1 -0.000075191 -0.000125805 0.000033298 8 1 -0.000069683 -0.000157712 0.000038659 9 1 0.000096003 -0.000011551 -0.000062254 10 1 -0.000026555 -0.000047302 0.000032525 11 1 0.000029987 0.000036289 0.000038728 12 9 0.000005401 0.000045765 -0.000003596 13 6 0.003787028 -0.003585176 0.000217769 14 6 -0.000681798 0.000389612 -0.000014500 15 1 0.000192305 -0.000186781 0.000430229 16 1 0.000354628 0.000069589 -0.000013752 17 1 0.000179588 -0.000256822 -0.000410186 18 1 -0.001796327 0.002091074 0.003566373 19 1 -0.002029043 0.001529715 -0.003783273 20 1 -0.000006402 -0.000054940 -0.000041382 21 1 0.000053601 0.000115176 -0.000070385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787028 RMS 0.001052590 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 486.6122953684 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000036 -0.000058 -0.000042 Rot= 1.000000 0.000002 -0.000001 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) = -626.034401502 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.62863356D+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= 6.62D+01 1.75D+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= 4.44D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.03D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.13D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.65 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 -- -66.10961 -24.64781 -10.17235 -10.17076 -10.16970 Alpha occ. eigenvalues -- -10.16091 -10.15256 -10.15240 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16475 -0.80776 -0.76292 Alpha occ. eigenvalues -- -0.71209 -0.65136 -0.62397 -0.57038 -0.51309 Alpha occ. eigenvalues -- -0.47198 -0.46885 -0.45088 -0.43874 -0.43135 Alpha occ. eigenvalues -- -0.42215 -0.41162 -0.37841 -0.37629 -0.36827 Alpha occ. eigenvalues -- -0.35922 -0.35470 -0.34033 -0.33067 -0.28892 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00842 0.00794 0.01418 0.01739 0.02566 Alpha virt. eigenvalues -- 0.03856 0.04262 0.04941 0.05364 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07188 0.07510 0.08874 0.09009 Alpha virt. eigenvalues -- 0.09896 0.10225 0.10450 0.10904 0.12186 Alpha virt. eigenvalues -- 0.12254 0.12929 0.13107 0.13639 0.14210 Alpha virt. eigenvalues -- 0.14395 0.14957 0.15262 0.16153 0.17429 Alpha virt. eigenvalues -- 0.17606 0.18220 0.19540 0.20360 0.20789 Alpha virt. eigenvalues -- 0.21191 0.21921 0.22981 0.23783 0.24764 Alpha virt. eigenvalues -- 0.25435 0.26363 0.27793 0.28782 0.29186 Alpha virt. eigenvalues -- 0.29839 0.30377 0.31742 0.33211 0.34121 Alpha virt. eigenvalues -- 0.34245 0.34815 0.35681 0.36662 0.38200 Alpha virt. eigenvalues -- 0.38777 0.39362 0.41739 0.42024 0.43328 Alpha virt. eigenvalues -- 0.44566 0.46492 0.46957 0.47243 0.48669 Alpha virt. eigenvalues -- 0.52116 0.53036 0.53806 0.54475 0.55818 Alpha virt. eigenvalues -- 0.56760 0.57586 0.59152 0.60157 0.61168 Alpha virt. eigenvalues -- 0.62020 0.62515 0.63829 0.64089 0.65545 Alpha virt. eigenvalues -- 0.66331 0.67433 0.67795 0.70178 0.71148 Alpha virt. eigenvalues -- 0.71653 0.72980 0.73731 0.74244 0.75005 Alpha virt. eigenvalues -- 0.75164 0.75308 0.77371 0.78795 0.81038 Alpha virt. eigenvalues -- 0.82267 0.84557 0.87348 0.89136 0.90712 Alpha virt. eigenvalues -- 0.91397 0.93598 0.95341 0.96958 1.01137 Alpha virt. eigenvalues -- 1.02400 1.04570 1.05733 1.07095 1.09981 Alpha virt. eigenvalues -- 1.12124 1.14542 1.17286 1.18962 1.20847 Alpha virt. eigenvalues -- 1.23249 1.23726 1.25513 1.27655 1.29238 Alpha virt. eigenvalues -- 1.30122 1.31246 1.31621 1.34039 1.38589 Alpha virt. eigenvalues -- 1.38842 1.39754 1.39974 1.41722 1.45630 Alpha virt. eigenvalues -- 1.47302 1.48590 1.49187 1.50201 1.52318 Alpha virt. eigenvalues -- 1.58079 1.66687 1.67355 1.69556 1.70884 Alpha virt. eigenvalues -- 1.72885 1.76288 1.79884 1.81844 1.83308 Alpha virt. eigenvalues -- 1.84587 1.85651 1.86297 1.88419 1.89867 Alpha virt. eigenvalues -- 1.92634 1.94768 1.96221 1.99010 2.01825 Alpha virt. eigenvalues -- 2.04215 2.07702 2.09583 2.13592 2.14855 Alpha virt. eigenvalues -- 2.16210 2.17713 2.21171 2.22198 2.23693 Alpha virt. eigenvalues -- 2.25320 2.26130 2.26603 2.28222 2.30243 Alpha virt. eigenvalues -- 2.32181 2.33162 2.36070 2.36257 2.37943 Alpha virt. eigenvalues -- 2.40513 2.41714 2.44635 2.45133 2.47048 Alpha virt. eigenvalues -- 2.52398 2.55870 2.56887 2.61462 2.64144 Alpha virt. eigenvalues -- 2.72552 2.74264 2.74733 2.77000 2.78306 Alpha virt. eigenvalues -- 2.80625 2.81579 2.82781 2.83671 2.85132 Alpha virt. eigenvalues -- 2.86594 2.89664 2.91939 2.99973 3.02756 Alpha virt. eigenvalues -- 3.11938 3.19974 3.22044 3.23083 3.25843 Alpha virt. eigenvalues -- 3.27532 3.28631 3.32018 3.34419 3.38623 Alpha virt. eigenvalues -- 3.38845 3.41063 3.44243 3.44941 3.45841 Alpha virt. eigenvalues -- 3.49117 3.51565 3.52996 3.55028 3.55868 Alpha virt. eigenvalues -- 3.56994 3.59735 3.61056 3.62645 3.63843 Alpha virt. eigenvalues -- 3.64894 3.66512 3.68766 3.74344 3.75852 Alpha virt. eigenvalues -- 3.79408 3.81496 3.86307 3.89847 3.92662 Alpha virt. eigenvalues -- 4.18749 4.19949 4.21357 4.22490 4.23501 Alpha virt. eigenvalues -- 4.28198 4.31581 4.39727 4.42085 4.42391 Alpha virt. eigenvalues -- 4.46306 5.98017 6.39848 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22905 9.28035 9.46736 Alpha virt. eigenvalues -- 11.54145 11.68307 11.73869 23.85088 23.89997 Alpha virt. eigenvalues -- 23.96870 23.99082 24.01745 24.05411 66.89883 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562192 0.298567 0.093211 -0.120872 0.142836 -0.026959 2 Si 0.298567 11.496044 0.258872 -0.067377 -0.130309 -0.003249 3 C 0.093211 0.258872 5.710730 0.045082 -0.023598 0.011720 4 C -0.120872 -0.067377 0.045082 5.396530 0.112247 -0.037293 5 C 0.142836 -0.130309 -0.023598 0.112247 5.453759 0.412797 6 H -0.026959 -0.003249 0.011720 -0.037293 0.412797 0.606212 7 H -0.058086 0.025283 -0.015654 -0.032079 0.417660 -0.040219 8 H -0.000711 0.023582 -0.076090 0.468581 -0.076513 -0.008189 9 H 0.013391 0.002334 -0.018214 0.386013 -0.027453 -0.000988 10 H -0.010130 -0.016325 0.392620 -0.040037 0.015399 -0.000185 11 H -0.005354 -0.024094 0.394902 -0.029449 0.016557 -0.000178 12 F 0.034377 0.308726 0.027471 -0.021029 -0.021054 -0.000086 13 C -0.042896 0.286808 -0.027396 0.029861 -0.033638 -0.001342 14 C -0.020005 -0.043191 -0.017679 0.021707 0.033486 0.000579 15 H -0.002738 0.006666 -0.002694 -0.001688 -0.000406 0.000027 16 H 0.001404 -0.002548 0.000436 0.001060 -0.000639 -0.000002 17 H -0.002143 0.006495 0.000544 -0.004294 0.000583 0.000003 18 H -0.008920 -0.022768 -0.000570 -0.000526 0.000946 -0.000000 19 H 0.001389 -0.008257 -0.013252 -0.000755 -0.000756 0.000011 20 H 0.391084 -0.046130 -0.003229 0.014762 0.005622 -0.001840 21 H 0.397763 0.019506 -0.016186 0.021186 -0.085381 -0.011235 7 8 9 10 11 12 1 C -0.058086 -0.000711 0.013391 -0.010130 -0.005354 0.034377 2 Si 0.025283 0.023582 0.002334 -0.016325 -0.024094 0.308726 3 C -0.015654 -0.076090 -0.018214 0.392620 0.394902 0.027471 4 C -0.032079 0.468581 0.386013 -0.040037 -0.029449 -0.021029 5 C 0.417660 -0.076513 -0.027453 0.015399 0.016557 -0.021054 6 H -0.040219 -0.008189 -0.000988 -0.000185 -0.000178 -0.000086 7 H 0.592255 0.007957 -0.008205 0.000920 -0.000215 -0.001003 8 H 0.007957 0.600202 -0.039585 0.007403 -0.010803 -0.000140 9 H -0.008205 -0.039585 0.605209 -0.011756 -0.000566 -0.000026 10 H 0.000920 0.007403 -0.011756 0.561499 -0.030145 -0.002433 11 H -0.000215 -0.010803 -0.000566 -0.030145 0.572437 0.000763 12 F -0.001003 -0.000140 -0.000026 -0.002433 0.000763 9.230788 13 C 0.000027 -0.000962 -0.000669 -0.003029 0.007321 -0.063540 14 C -0.000449 -0.000227 -0.000055 0.003397 -0.006307 0.014820 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000145 0.000031 -0.000000 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000003 0.000088 0.000714 0.000985 20 H -0.009008 -0.000132 -0.000198 -0.000027 0.000028 -0.001217 21 H 0.007852 0.000580 -0.000092 -0.000173 -0.000108 0.000797 13 14 15 16 17 18 1 C -0.042896 -0.020005 -0.002738 0.001404 -0.002143 -0.008920 2 Si 0.286808 -0.043191 0.006666 -0.002548 0.006495 -0.022768 3 C -0.027396 -0.017679 -0.002694 0.000436 0.000544 -0.000570 4 C 0.029861 0.021707 -0.001688 0.001060 -0.004294 -0.000526 5 C -0.033638 0.033486 -0.000406 -0.000639 0.000583 0.000946 6 H -0.001342 0.000579 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000027 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000962 -0.000227 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000669 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003029 0.003397 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007321 -0.006307 0.000118 -0.000101 0.000878 -0.000055 12 F -0.063540 0.014820 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910203 -0.212654 -0.056981 -0.007582 -0.063258 0.408245 14 C -0.212654 5.461471 0.426784 0.384184 0.430423 -0.037767 15 H -0.056981 0.426784 0.575506 -0.031026 -0.034843 -0.005476 16 H -0.007582 0.384184 -0.031026 0.579890 -0.031270 -0.007509 17 H -0.063258 0.430423 -0.034843 -0.031270 0.573391 0.007673 18 H 0.408245 -0.037767 -0.005476 -0.007509 0.007673 0.572318 19 H 0.393511 -0.035499 0.007520 -0.008098 -0.004790 -0.031836 20 H -0.000902 0.004180 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006335 -0.009244 0.002324 -0.000078 0.000160 0.000772 19 20 21 1 C 0.001389 0.391084 0.397763 2 Si -0.008257 -0.046130 0.019506 3 C -0.013252 -0.003229 -0.016186 4 C -0.000755 0.014762 0.021186 5 C -0.000756 0.005622 -0.085381 6 H 0.000011 -0.001840 -0.011235 7 H 0.000005 -0.009008 0.007852 8 H 0.000039 -0.000132 0.000580 9 H -0.000003 -0.000198 -0.000092 10 H 0.000088 -0.000027 -0.000173 11 H 0.000714 0.000028 -0.000108 12 F 0.000985 -0.001217 0.000797 13 C 0.393511 -0.000902 0.006335 14 C -0.035499 0.004180 -0.009244 15 H 0.007520 -0.000064 0.002324 16 H -0.008098 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000160 18 H -0.031836 0.000080 0.000772 19 H 0.571061 -0.000090 -0.000058 20 H -0.000090 0.559796 -0.031408 21 H -0.000058 -0.031408 0.580685 Mulliken charges: 1 1 C -0.637401 2 Si 1.631365 3 C -0.721025 4 C -0.141629 5 C -0.212146 6 H 0.100416 7 H 0.112938 8 H 0.104907 9 H 0.100826 10 H 0.132993 11 H 0.113655 12 F -0.507549 13 C -0.527461 14 C -0.397953 15 H 0.117089 16 H 0.122040 17 H 0.120329 18 H 0.125816 19 H 0.128073 20 H 0.118712 21 H 0.116005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402684 2 Si 1.631365 3 C -0.474377 4 C 0.064104 5 C 0.001208 12 F -0.507549 13 C -0.273572 14 C -0.038495 APT charges: 1 1 C -0.291609 2 Si 1.590165 3 C -0.291151 4 C 0.119382 5 C 0.112476 6 H -0.056285 7 H -0.037857 8 H -0.044188 9 H -0.055222 10 H -0.016429 11 H -0.003134 12 F -0.713725 13 C -0.273605 14 C 0.085358 15 H -0.014482 16 H -0.033184 17 H -0.014734 18 H -0.021345 19 H -0.022344 20 H -0.010692 21 H -0.007394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309695 2 Si 1.590165 3 C -0.310714 4 C 0.019971 5 C 0.018334 12 F -0.713725 13 C -0.317295 14 C 0.022958 Electronic spatial extent (au): = 1261.0812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1574 Y= -1.8839 Z= 0.2235 Tot= 1.9036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2150 YY= -63.3162 ZZ= -57.1614 XY= 0.9186 XZ= -0.1580 YZ= 0.5769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6825 YY= -4.4187 ZZ= 1.7361 XY= 0.9186 XZ= -0.1580 YZ= 0.5769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4794 YYY= 2.6444 ZZZ= -1.8938 XYY= 1.7434 XXY= 7.1572 XXZ= -1.5756 XZZ= -2.3276 YZZ= 6.5789 YYZ= 1.9529 XYZ= -1.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6000 YYYY= -477.1136 ZZZZ= -333.0466 XXXY= -3.0313 XXXZ= -2.8281 YYYX= -1.2724 YYYZ= 0.1567 ZZZX= 1.1457 ZZZY= -3.4203 XXYY= -232.4914 XXZZ= -210.9833 YYZZ= -123.8314 XXYZ= -2.4426 YYXZ= 1.3309 ZZXY= -1.2633 N-N= 4.866122953684D+02 E-N=-2.449536194926D+03 KE= 6.240478020445D+02 Exact polarizability: 102.675 -1.226 85.386 0.157 0.998 86.875 Approx polarizability: 131.090 -1.795 123.771 -0.007 -0.023 124.032 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 0.000656168 0.001367778 -0.000945945 2 14 0.000024776 -0.000004317 0.000058688 3 6 0.000207972 0.000267621 0.000002566 4 6 0.000880256 -0.002180995 -0.000627995 5 6 -0.003797534 -0.002217687 -0.000613539 6 1 0.001460300 -0.001607792 0.001589863 7 1 0.002322824 0.003839779 -0.001003390 8 1 0.000859504 0.001922706 -0.000496325 9 1 -0.001730175 0.000244666 0.001112711 10 1 -0.000111527 -0.000159337 0.000121481 11 1 -0.000082941 -0.000103888 -0.000131531 12 9 0.000003532 0.000009188 -0.000004604 13 6 0.000169958 -0.000164965 -0.000020392 14 6 -0.000035099 -0.000042959 0.000046904 15 1 -0.000030977 0.000021729 -0.000059407 16 1 0.000075412 0.000013119 -0.000001594 17 1 -0.000005722 0.000006239 0.000011167 18 1 -0.000087430 0.000102985 0.000175601 19 1 -0.000091415 0.000065725 -0.000162753 20 1 0.000005974 0.000121999 0.000049459 21 1 -0.000693855 -0.001501595 0.000899036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839779 RMS 0.001055088 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 486.5466106575 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000036 0.000058 0.000042 Rot= 1.000000 -0.000002 0.000001 -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) = -626.034402446 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 0.63058309D+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= 6.63D+01 1.75D+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= 4.47D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.16D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.76 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 -- -66.10967 -24.64783 -10.17204 -10.17108 -10.17074 Alpha occ. eigenvalues -- -10.16108 -10.15316 -10.15255 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16477 -0.80765 -0.76292 Alpha occ. eigenvalues -- -0.71189 -0.65115 -0.62390 -0.56968 -0.51303 Alpha occ. eigenvalues -- -0.47234 -0.46836 -0.45082 -0.43865 -0.43129 Alpha occ. eigenvalues -- -0.42217 -0.41143 -0.37846 -0.37622 -0.36798 Alpha occ. eigenvalues -- -0.35921 -0.35474 -0.34043 -0.33020 -0.28899 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00843 0.00787 0.01411 0.01731 0.02552 Alpha virt. eigenvalues -- 0.03855 0.04256 0.04936 0.05358 0.05665 Alpha virt. eigenvalues -- 0.06875 0.07174 0.07507 0.08863 0.09004 Alpha virt. eigenvalues -- 0.09887 0.10220 0.10443 0.10892 0.12177 Alpha virt. eigenvalues -- 0.12245 0.12922 0.13104 0.13620 0.14209 Alpha virt. eigenvalues -- 0.14386 0.14924 0.15249 0.16138 0.17417 Alpha virt. eigenvalues -- 0.17586 0.18210 0.19590 0.20308 0.20766 Alpha virt. eigenvalues -- 0.21173 0.21910 0.22978 0.23748 0.24714 Alpha virt. eigenvalues -- 0.25491 0.26345 0.27762 0.28749 0.29134 Alpha virt. eigenvalues -- 0.29807 0.30378 0.31740 0.33200 0.34105 Alpha virt. eigenvalues -- 0.34232 0.34824 0.35650 0.36657 0.38194 Alpha virt. eigenvalues -- 0.38775 0.39369 0.41725 0.42021 0.43346 Alpha virt. eigenvalues -- 0.44567 0.46479 0.46944 0.47241 0.48654 Alpha virt. eigenvalues -- 0.52122 0.53043 0.53797 0.54472 0.55787 Alpha virt. eigenvalues -- 0.56758 0.57619 0.59120 0.60164 0.61166 Alpha virt. eigenvalues -- 0.62010 0.62472 0.63697 0.64057 0.65539 Alpha virt. eigenvalues -- 0.66414 0.67356 0.67761 0.70190 0.71207 Alpha virt. eigenvalues -- 0.71383 0.72950 0.73654 0.74185 0.74889 Alpha virt. eigenvalues -- 0.75065 0.75336 0.77335 0.78792 0.81006 Alpha virt. eigenvalues -- 0.82267 0.84560 0.87340 0.89114 0.90699 Alpha virt. eigenvalues -- 0.91392 0.93587 0.95351 0.96955 1.01118 Alpha virt. eigenvalues -- 1.02390 1.04580 1.05705 1.07060 1.09984 Alpha virt. eigenvalues -- 1.12115 1.14531 1.17280 1.18955 1.20866 Alpha virt. eigenvalues -- 1.23261 1.23715 1.25504 1.27694 1.29217 Alpha virt. eigenvalues -- 1.30089 1.31270 1.31616 1.34068 1.38580 Alpha virt. eigenvalues -- 1.38825 1.39727 1.39997 1.41719 1.45649 Alpha virt. eigenvalues -- 1.47307 1.48566 1.49191 1.50195 1.52287 Alpha virt. eigenvalues -- 1.57980 1.66634 1.67278 1.69478 1.70827 Alpha virt. eigenvalues -- 1.72910 1.76138 1.79993 1.81842 1.83346 Alpha virt. eigenvalues -- 1.84217 1.85625 1.86178 1.88201 1.89859 Alpha virt. eigenvalues -- 1.92617 1.94733 1.96192 1.99008 2.01723 Alpha virt. eigenvalues -- 2.04212 2.07566 2.09326 2.13545 2.14666 Alpha virt. eigenvalues -- 2.16232 2.17639 2.21090 2.22216 2.23628 Alpha virt. eigenvalues -- 2.25077 2.25964 2.26493 2.28027 2.30167 Alpha virt. eigenvalues -- 2.32098 2.32912 2.35583 2.36165 2.37928 Alpha virt. eigenvalues -- 2.40133 2.41847 2.44402 2.44805 2.46880 Alpha virt. eigenvalues -- 2.52105 2.55786 2.56834 2.61259 2.64102 Alpha virt. eigenvalues -- 2.72539 2.74203 2.74788 2.77044 2.78317 Alpha virt. eigenvalues -- 2.80579 2.81588 2.82755 2.83663 2.85121 Alpha virt. eigenvalues -- 2.86555 2.89611 2.91865 2.99925 3.02737 Alpha virt. eigenvalues -- 3.11897 3.20018 3.21932 3.23073 3.25840 Alpha virt. eigenvalues -- 3.27615 3.28632 3.32013 3.34338 3.38600 Alpha virt. eigenvalues -- 3.38814 3.41023 3.44274 3.45094 3.45785 Alpha virt. eigenvalues -- 3.49134 3.51531 3.53124 3.55031 3.55885 Alpha virt. eigenvalues -- 3.56917 3.59734 3.61092 3.62693 3.63844 Alpha virt. eigenvalues -- 3.64825 3.66689 3.68741 3.74373 3.75845 Alpha virt. eigenvalues -- 3.79447 3.81477 3.86295 3.89807 3.92600 Alpha virt. eigenvalues -- 4.18589 4.19203 4.21295 4.22543 4.23355 Alpha virt. eigenvalues -- 4.27346 4.31377 4.39536 4.41577 4.42534 Alpha virt. eigenvalues -- 4.46284 5.98009 6.39844 6.43014 6.48868 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22898 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54147 11.68300 11.73869 23.84771 23.89930 Alpha virt. eigenvalues -- 23.96471 23.99100 24.01523 24.04998 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569290 0.297478 0.092956 -0.118401 0.135638 -0.027466 2 Si 0.297478 11.496622 0.258438 -0.067105 -0.130387 -0.003049 3 C 0.092956 0.258438 5.709656 0.047594 -0.023243 0.011751 4 C -0.118401 -0.067105 0.047594 5.389411 0.107872 -0.037477 5 C 0.135638 -0.130387 -0.023243 0.107872 5.474928 0.411473 6 H -0.027466 -0.003049 0.011751 -0.037477 0.411473 0.606514 7 H -0.058794 0.025351 -0.015460 -0.033754 0.417742 -0.039493 8 H -0.000846 0.023651 -0.075570 0.468236 -0.075770 -0.008179 9 H 0.013355 0.002063 -0.017778 0.387188 -0.027458 -0.000993 10 H -0.010121 -0.016064 0.392706 -0.040056 0.015245 -0.000181 11 H -0.005470 -0.024453 0.394851 -0.029288 0.016834 -0.000183 12 F 0.034520 0.308702 0.027472 -0.020969 -0.021127 -0.000085 13 C -0.042660 0.287991 -0.028006 0.030080 -0.034573 -0.001344 14 C -0.020088 -0.043676 -0.017328 0.021363 0.033941 0.000587 15 H -0.002727 0.006735 -0.002707 -0.001664 -0.000454 0.000027 16 H 0.001409 -0.002517 0.000429 0.001055 -0.000646 -0.000002 17 H -0.002163 0.006429 0.000549 -0.004271 0.000616 0.000003 18 H -0.008931 -0.022857 -0.000555 -0.000520 0.000994 -0.000000 19 H 0.001379 -0.008275 -0.013287 -0.000714 -0.000792 0.000010 20 H 0.390862 -0.045940 -0.003132 0.014538 0.005526 -0.001849 21 H 0.397404 0.019594 -0.016333 0.021485 -0.086255 -0.011239 7 8 9 10 11 12 1 C -0.058794 -0.000846 0.013355 -0.010121 -0.005470 0.034520 2 Si 0.025351 0.023651 0.002063 -0.016064 -0.024453 0.308702 3 C -0.015460 -0.075570 -0.017778 0.392706 0.394851 0.027472 4 C -0.033754 0.468236 0.387188 -0.040056 -0.029288 -0.020969 5 C 0.417742 -0.075770 -0.027458 0.015245 0.016834 -0.021127 6 H -0.039493 -0.008179 -0.000993 -0.000181 -0.000183 -0.000085 7 H 0.593007 0.007943 -0.008214 0.000925 -0.000208 -0.000985 8 H 0.007943 0.599932 -0.040050 0.007424 -0.010781 -0.000141 9 H -0.008214 -0.040050 0.604564 -0.011747 -0.000578 -0.000024 10 H 0.000925 0.007424 -0.011747 0.561300 -0.030161 -0.002437 11 H -0.000208 -0.010781 -0.000578 -0.030161 0.572526 0.000761 12 F -0.000985 -0.000141 -0.000024 -0.002437 0.000761 9.230670 13 C -0.000022 -0.001006 -0.000651 -0.003014 0.007350 -0.063586 14 C -0.000450 -0.000195 -0.000060 0.003394 -0.006282 0.014844 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000989 20 H -0.009025 -0.000135 -0.000193 -0.000028 0.000028 -0.001225 21 H 0.007807 0.000614 -0.000098 -0.000171 -0.000105 0.000806 13 14 15 16 17 18 1 C -0.042660 -0.020088 -0.002727 0.001409 -0.002163 -0.008931 2 Si 0.287991 -0.043676 0.006735 -0.002517 0.006429 -0.022857 3 C -0.028006 -0.017328 -0.002707 0.000429 0.000549 -0.000555 4 C 0.030080 0.021363 -0.001664 0.001055 -0.004271 -0.000520 5 C -0.034573 0.033941 -0.000454 -0.000646 0.000616 0.000994 6 H -0.001344 0.000587 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000022 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.001006 -0.000195 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000651 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003014 0.003394 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007350 -0.006282 0.000119 -0.000100 0.000876 -0.000055 12 F -0.063586 0.014844 -0.000052 -0.000153 -0.000047 -0.000395 13 C 5.911336 -0.213355 -0.056906 -0.007566 -0.063272 0.408126 14 C -0.213355 5.461783 0.426699 0.384191 0.430472 -0.037753 15 H -0.056906 0.426699 0.575521 -0.031029 -0.034854 -0.005479 16 H -0.007566 0.384191 -0.031029 0.579837 -0.031268 -0.007509 17 H -0.063272 0.430472 -0.034854 -0.031268 0.573441 0.007672 18 H 0.408126 -0.037753 -0.005479 -0.007509 0.007672 0.572353 19 H 0.393508 -0.035541 0.007518 -0.008100 -0.004789 -0.031803 20 H -0.000889 0.004170 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006375 -0.009437 0.002351 -0.000076 0.000162 0.000774 19 20 21 1 C 0.001379 0.390862 0.397404 2 Si -0.008275 -0.045940 0.019594 3 C -0.013287 -0.003132 -0.016333 4 C -0.000714 0.014538 0.021485 5 C -0.000792 0.005526 -0.086255 6 H 0.000010 -0.001849 -0.011239 7 H 0.000005 -0.009025 0.007807 8 H 0.000038 -0.000135 0.000614 9 H -0.000004 -0.000193 -0.000098 10 H 0.000087 -0.000028 -0.000171 11 H 0.000714 0.000028 -0.000105 12 F 0.000989 -0.001225 0.000806 13 C 0.393508 -0.000889 0.006375 14 C -0.035541 0.004170 -0.009437 15 H 0.007518 -0.000064 0.002351 16 H -0.008100 -0.000002 -0.000076 17 H -0.004789 -0.000017 0.000162 18 H -0.031803 0.000080 0.000774 19 H 0.571038 -0.000090 -0.000057 20 H -0.000090 0.559357 -0.031194 21 H -0.000057 -0.031194 0.581171 Mulliken charges: 1 1 C -0.636623 2 Si 1.631267 3 C -0.723004 4 C -0.134605 5 C -0.220104 6 H 0.101176 7 H 0.113605 8 H 0.104732 9 H 0.100641 10 H 0.132978 11 H 0.113605 12 F -0.507537 13 C -0.527913 14 C -0.397278 15 H 0.117031 16 H 0.122055 17 H 0.120281 18 H 0.125882 19 H 0.128164 20 H 0.119224 21 H 0.116423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400976 2 Si 1.631267 3 C -0.476422 4 C 0.070768 5 C -0.005323 12 F -0.507537 13 C -0.273867 14 C -0.037911 APT charges: 1 1 C -0.291263 2 Si 1.589922 3 C -0.290269 4 C 0.112618 5 C 0.121235 6 H -0.059011 7 H -0.041448 8 H -0.042344 9 H -0.052699 10 H -0.016214 11 H -0.003495 12 F -0.713512 13 C -0.273112 14 C 0.085047 15 H -0.014368 16 H -0.033086 17 H -0.014706 18 H -0.021504 19 H -0.022511 20 H -0.010393 21 H -0.008887 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310543 2 Si 1.589922 3 C -0.309978 4 C 0.017575 5 C 0.020776 12 F -0.713512 13 C -0.317127 14 C 0.022887 Electronic spatial extent (au): = 1261.2856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1660 Y= -1.8957 Z= 0.2158 Tot= 1.9152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2698 YY= -63.2985 ZZ= -57.1750 XY= 0.8885 XZ= -0.1881 YZ= 0.5897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6446 YY= -4.3841 ZZ= 1.7395 XY= 0.8885 XZ= -0.1881 YZ= 0.5897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7457 YYY= 2.5363 ZZZ= -2.0125 XYY= 1.7722 XXY= 7.0596 XXZ= -1.7021 XZZ= -2.3644 YZZ= 6.5557 YYZ= 1.9036 XYZ= -1.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.8970 YYYY= -476.9411 ZZZZ= -333.2835 XXXY= -3.3169 XXXZ= -3.3509 YYYX= -1.5194 YYYZ= 0.3196 ZZZX= 0.8450 ZZZY= -3.2742 XXYY= -232.4368 XXZZ= -211.1691 YYZZ= -123.8097 XXYZ= -2.3770 YYXZ= 1.2015 ZZXY= -1.3460 N-N= 4.865466106575D+02 E-N=-2.449387958247D+03 KE= 6.240275344819D+02 Exact polarizability: 102.827 -1.133 85.494 0.266 0.912 86.967 Approx polarizability: 131.238 -1.688 124.041 0.095 -0.162 124.176 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 -0.000641007 -0.001342143 0.000930326 2 14 -0.000025038 0.000004620 -0.000057353 3 6 -0.000207912 -0.000265350 -0.000001713 4 6 -0.000896573 0.002228885 0.000639118 5 6 0.003662805 0.002091352 0.000618036 6 1 -0.001425485 0.001566934 -0.001553270 7 1 -0.002226253 -0.003680335 0.000962537 8 1 -0.000877059 -0.001961275 0.000503792 9 1 0.001764417 -0.000247354 -0.001136714 10 1 0.000111697 0.000163418 -0.000119947 11 1 0.000082689 0.000107665 0.000130539 12 9 -0.000003317 -0.000008962 0.000009682 13 6 -0.000169448 0.000164836 0.000021571 14 6 0.000034986 0.000042817 -0.000048816 15 1 0.000031044 -0.000023661 0.000056830 16 1 -0.000075495 -0.000013229 -0.000000605 17 1 0.000005601 -0.000004776 -0.000014089 18 1 0.000087382 -0.000104322 -0.000173188 19 1 0.000091259 -0.000063732 0.000164209 20 1 -0.000005727 -0.000126247 -0.000047108 21 1 0.000681436 0.001470859 -0.000883838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680335 RMS 0.001030395 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 486.5686476485 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000061 -0.000021 0.000046 Rot= 1.000000 -0.000012 0.000008 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) = -626.034402437 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 0.62888932D+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= 6.62D+01 1.74D+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= 4.47D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.81D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.10D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.63D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17175 -10.17043 -10.17017 Alpha occ. eigenvalues -- -10.16099 -10.15391 -10.15255 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16475 -0.80771 -0.76302 Alpha occ. eigenvalues -- -0.71171 -0.65112 -0.62405 -0.56999 -0.51294 Alpha occ. eigenvalues -- -0.47203 -0.46877 -0.45093 -0.43879 -0.43109 Alpha occ. eigenvalues -- -0.42217 -0.41140 -0.37846 -0.37625 -0.36780 Alpha occ. eigenvalues -- -0.35934 -0.35476 -0.34036 -0.33043 -0.28900 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00840 0.00792 0.01417 0.01729 0.02551 Alpha virt. eigenvalues -- 0.03856 0.04261 0.04941 0.05356 0.05669 Alpha virt. eigenvalues -- 0.06879 0.07173 0.07512 0.08870 0.09004 Alpha virt. eigenvalues -- 0.09885 0.10224 0.10445 0.10899 0.12175 Alpha virt. eigenvalues -- 0.12254 0.12928 0.13100 0.13618 0.14216 Alpha virt. eigenvalues -- 0.14388 0.14942 0.15259 0.16150 0.17428 Alpha virt. eigenvalues -- 0.17607 0.18212 0.19563 0.20353 0.20767 Alpha virt. eigenvalues -- 0.21162 0.21930 0.22972 0.23777 0.24755 Alpha virt. eigenvalues -- 0.25453 0.26338 0.27759 0.28750 0.29165 Alpha virt. eigenvalues -- 0.29806 0.30385 0.31735 0.33214 0.34104 Alpha virt. eigenvalues -- 0.34250 0.34813 0.35668 0.36659 0.38196 Alpha virt. eigenvalues -- 0.38772 0.39375 0.41729 0.42028 0.43328 Alpha virt. eigenvalues -- 0.44574 0.46487 0.46959 0.47237 0.48653 Alpha virt. eigenvalues -- 0.52122 0.53043 0.53789 0.54478 0.55808 Alpha virt. eigenvalues -- 0.56772 0.57625 0.59124 0.60151 0.61177 Alpha virt. eigenvalues -- 0.62011 0.62526 0.63780 0.64042 0.65569 Alpha virt. eigenvalues -- 0.66349 0.67400 0.67744 0.70181 0.71117 Alpha virt. eigenvalues -- 0.71558 0.72960 0.73661 0.74175 0.74993 Alpha virt. eigenvalues -- 0.75080 0.75303 0.77308 0.78797 0.81025 Alpha virt. eigenvalues -- 0.82265 0.84576 0.87355 0.89125 0.90719 Alpha virt. eigenvalues -- 0.91391 0.93604 0.95346 0.96951 1.01122 Alpha virt. eigenvalues -- 1.02385 1.04588 1.05737 1.07083 1.09976 Alpha virt. eigenvalues -- 1.12119 1.14512 1.17286 1.18967 1.20853 Alpha virt. eigenvalues -- 1.23265 1.23719 1.25516 1.27673 1.29239 Alpha virt. eigenvalues -- 1.30095 1.31252 1.31618 1.34058 1.38604 Alpha virt. eigenvalues -- 1.38818 1.39741 1.39990 1.41709 1.45671 Alpha virt. eigenvalues -- 1.47394 1.48595 1.49186 1.50201 1.52298 Alpha virt. eigenvalues -- 1.58041 1.66645 1.67261 1.69414 1.70829 Alpha virt. eigenvalues -- 1.72998 1.76258 1.79916 1.81858 1.83348 Alpha virt. eigenvalues -- 1.84206 1.85620 1.86195 1.88333 1.89860 Alpha virt. eigenvalues -- 1.92638 1.94745 1.96237 1.99009 2.01687 Alpha virt. eigenvalues -- 2.04195 2.07673 2.09512 2.13502 2.14652 Alpha virt. eigenvalues -- 2.16246 2.17713 2.21159 2.22048 2.23676 Alpha virt. eigenvalues -- 2.25239 2.25952 2.26598 2.28063 2.30264 Alpha virt. eigenvalues -- 2.32239 2.33049 2.35458 2.36239 2.38227 Alpha virt. eigenvalues -- 2.40389 2.41728 2.44504 2.44870 2.47045 Alpha virt. eigenvalues -- 2.52119 2.55789 2.56831 2.61373 2.64101 Alpha virt. eigenvalues -- 2.72547 2.74212 2.74770 2.76984 2.78328 Alpha virt. eigenvalues -- 2.80605 2.81578 2.82795 2.83676 2.85094 Alpha virt. eigenvalues -- 2.86564 2.89593 2.91895 2.99906 3.02710 Alpha virt. eigenvalues -- 3.11924 3.20001 3.22032 3.23081 3.25834 Alpha virt. eigenvalues -- 3.27548 3.28676 3.31995 3.34328 3.38577 Alpha virt. eigenvalues -- 3.38816 3.41023 3.44209 3.44970 3.45896 Alpha virt. eigenvalues -- 3.49125 3.51571 3.53082 3.55005 3.55866 Alpha virt. eigenvalues -- 3.57038 3.59706 3.61083 3.62658 3.63835 Alpha virt. eigenvalues -- 3.64860 3.66565 3.68776 3.74331 3.75942 Alpha virt. eigenvalues -- 3.79494 3.81466 3.86270 3.89756 3.92592 Alpha virt. eigenvalues -- 4.18824 4.19193 4.21260 4.22963 4.23611 Alpha virt. eigenvalues -- 4.27556 4.31356 4.39623 4.41882 4.42491 Alpha virt. eigenvalues -- 4.46225 5.98006 6.39844 6.43017 6.48866 Alpha virt. eigenvalues -- 9.10148 9.10414 9.22892 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54155 11.68307 11.73876 23.84868 23.90025 Alpha virt. eigenvalues -- 23.96643 23.98792 24.01923 24.05075 66.89881 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.574659 0.296759 0.092988 -0.119124 0.137186 -0.027058 2 Si 0.296759 11.496724 0.258765 -0.067809 -0.130065 -0.003271 3 C 0.092988 0.258765 5.709975 0.046849 -0.023833 0.011685 4 C -0.119124 -0.067809 0.046849 5.391905 0.111258 -0.037031 5 C 0.137186 -0.130065 -0.023833 0.111258 5.462553 0.412289 6 H -0.027058 -0.003271 0.011685 -0.037031 0.412289 0.606051 7 H -0.058482 0.025382 -0.015589 -0.032888 0.417916 -0.040018 8 H -0.000888 0.023632 -0.075839 0.468337 -0.075922 -0.008187 9 H 0.013400 0.002223 -0.018057 0.386515 -0.027433 -0.000992 10 H -0.010178 -0.016169 0.392645 -0.040046 0.015361 -0.000184 11 H -0.005409 -0.024236 0.394861 -0.029305 0.016618 -0.000179 12 F 0.034625 0.308704 0.027429 -0.020958 -0.021214 -0.000086 13 C -0.043027 0.287468 -0.027832 0.029864 -0.033781 -0.001338 14 C -0.020083 -0.043706 -0.017445 0.021595 0.033725 0.000583 15 H -0.002712 0.006722 -0.002701 -0.001662 -0.000446 0.000026 16 H 0.001406 -0.002534 0.000432 0.001054 -0.000640 -0.000002 17 H -0.002139 0.006441 0.000513 -0.004252 0.000587 0.000003 18 H -0.008931 -0.022830 -0.000559 -0.000523 0.000976 -0.000000 19 H 0.001376 -0.008265 -0.013276 -0.000721 -0.000784 0.000011 20 H 0.390324 -0.046250 -0.003115 0.014611 0.005562 -0.001852 21 H 0.396926 0.019646 -0.016238 0.021323 -0.086480 -0.011247 7 8 9 10 11 12 1 C -0.058482 -0.000888 0.013400 -0.010178 -0.005409 0.034625 2 Si 0.025382 0.023632 0.002223 -0.016169 -0.024236 0.308704 3 C -0.015589 -0.075839 -0.018057 0.392645 0.394861 0.027429 4 C -0.032888 0.468337 0.386515 -0.040046 -0.029305 -0.020958 5 C 0.417916 -0.075922 -0.027433 0.015361 0.016618 -0.021214 6 H -0.040018 -0.008187 -0.000992 -0.000184 -0.000179 -0.000086 7 H 0.592580 0.007951 -0.008206 0.000924 -0.000211 -0.000985 8 H 0.007951 0.599964 -0.039810 0.007416 -0.010790 -0.000140 9 H -0.008206 -0.039810 0.604985 -0.011756 -0.000574 -0.000025 10 H 0.000924 0.007416 -0.011756 0.561422 -0.030156 -0.002436 11 H -0.000211 -0.010790 -0.000574 -0.030156 0.572457 0.000764 12 F -0.000985 -0.000140 -0.000025 -0.002436 0.000764 9.230762 13 C 0.000003 -0.000992 -0.000666 -0.003005 0.007353 -0.063644 14 C -0.000453 -0.000209 -0.000056 0.003386 -0.006296 0.014807 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000876 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000393 19 H 0.000005 0.000038 -0.000004 0.000087 0.000714 0.000992 20 H -0.009001 -0.000133 -0.000196 -0.000029 0.000028 -0.001213 21 H 0.007820 0.000615 -0.000093 -0.000170 -0.000107 0.000812 13 14 15 16 17 18 1 C -0.043027 -0.020083 -0.002712 0.001406 -0.002139 -0.008931 2 Si 0.287468 -0.043706 0.006722 -0.002534 0.006441 -0.022830 3 C -0.027832 -0.017445 -0.002701 0.000432 0.000513 -0.000559 4 C 0.029864 0.021595 -0.001662 0.001054 -0.004252 -0.000523 5 C -0.033781 0.033725 -0.000446 -0.000640 0.000587 0.000976 6 H -0.001338 0.000583 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000453 0.000005 0.000000 0.000007 0.000010 8 H -0.000992 -0.000209 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000666 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003386 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007353 -0.006296 0.000119 -0.000101 0.000876 -0.000055 12 F -0.063644 0.014807 -0.000051 -0.000153 -0.000047 -0.000393 13 C 5.909612 -0.211077 -0.056789 -0.007516 -0.063119 0.408160 14 C -0.211077 5.457734 0.426906 0.384436 0.430613 -0.037742 15 H -0.056789 0.426906 0.575419 -0.031076 -0.034883 -0.005478 16 H -0.007516 0.384436 -0.031076 0.579834 -0.031308 -0.007509 17 H -0.063119 0.430613 -0.034883 -0.031308 0.573425 0.007676 18 H 0.408160 -0.037742 -0.005478 -0.007509 0.007676 0.572360 19 H 0.393493 -0.035518 0.007522 -0.008102 -0.004789 -0.031803 20 H -0.000875 0.004174 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006392 -0.009576 0.002362 -0.000075 0.000165 0.000777 19 20 21 1 C 0.001376 0.390324 0.396926 2 Si -0.008265 -0.046250 0.019646 3 C -0.013276 -0.003115 -0.016238 4 C -0.000721 0.014611 0.021323 5 C -0.000784 0.005562 -0.086480 6 H 0.000011 -0.001852 -0.011247 7 H 0.000005 -0.009001 0.007820 8 H 0.000038 -0.000133 0.000615 9 H -0.000004 -0.000196 -0.000093 10 H 0.000087 -0.000029 -0.000170 11 H 0.000714 0.000028 -0.000107 12 F 0.000992 -0.001213 0.000812 13 C 0.393493 -0.000875 0.006392 14 C -0.035518 0.004174 -0.009576 15 H 0.007522 -0.000065 0.002362 16 H -0.008102 -0.000002 -0.000075 17 H -0.004789 -0.000017 0.000165 18 H -0.031803 0.000080 0.000777 19 H 0.571076 -0.000091 -0.000057 20 H -0.000091 0.559480 -0.030920 21 H -0.000057 -0.030920 0.581451 Mulliken charges: 1 1 C -0.641619 2 Si 1.632668 3 C -0.721660 4 C -0.138992 5 C -0.213433 6 H 0.100799 7 H 0.113229 8 H 0.104854 9 H 0.100709 10 H 0.132967 11 H 0.113629 12 F -0.507547 13 C -0.528683 14 C -0.395798 15 H 0.116854 16 H 0.121864 17 H 0.120075 18 H 0.125818 19 H 0.128093 20 H 0.119499 21 H 0.116674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.405445 2 Si 1.632668 3 C -0.475064 4 C 0.066571 5 C 0.000596 12 F -0.507547 13 C -0.274772 14 C -0.037006 APT charges: 1 1 C -0.287910 2 Si 1.590057 3 C -0.290730 4 C 0.116448 5 C 0.114016 6 H -0.056432 7 H -0.039153 8 H -0.043170 9 H -0.054197 10 H -0.016332 11 H -0.003290 12 F -0.713691 13 C -0.272720 14 C 0.083559 15 H -0.013889 16 H -0.032669 17 H -0.014315 18 H -0.021548 19 H -0.022454 20 H -0.011408 21 H -0.010172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309490 2 Si 1.590057 3 C -0.310352 4 C 0.019081 5 C 0.018431 12 F -0.713691 13 C -0.316721 14 C 0.022685 Electronic spatial extent (au): = 1261.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1559 Y= -1.8902 Z= 0.2176 Tot= 1.9091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2229 YY= -63.3013 ZZ= -57.1818 XY= 0.9099 XZ= -0.1657 YZ= 0.5852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6791 YY= -4.3993 ZZ= 1.7202 XY= 0.9099 XZ= -0.1657 YZ= 0.5852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5443 YYY= 2.5542 ZZZ= -2.0295 XYY= 1.7445 XXY= 7.0817 XXZ= -1.6202 XZZ= -2.3479 YZZ= 6.5713 YYZ= 1.9257 XYZ= -1.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.7151 YYYY= -476.9346 ZZZZ= -333.4822 XXXY= -3.1321 XXXZ= -2.9810 YYYX= -1.3183 YYYZ= 0.2336 ZZZX= 1.0128 ZZZY= -3.3181 XXYY= -232.3587 XXZZ= -211.0238 YYZZ= -123.8324 XXYZ= -2.4232 YYXZ= 1.2754 ZZXY= -1.2714 N-N= 4.865686476485D+02 E-N=-2.449439520139D+03 KE= 6.240354502297D+02 Exact polarizability: 102.690 -1.149 85.470 0.159 0.955 86.973 Approx polarizability: 131.109 -1.665 123.996 -0.033 -0.102 124.148 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 -0.001605767 -0.002519909 0.003646165 2 14 -0.000104005 -0.000031176 -0.000026246 3 6 0.000023870 0.000004572 0.000034438 4 6 0.000292338 0.000080630 -0.000205701 5 6 -0.001625966 0.000266170 -0.000982528 6 1 0.001151880 -0.001177374 0.001231595 7 1 0.000500581 0.000872233 -0.000245984 8 1 -0.000042279 -0.000119278 0.000030689 9 1 -0.000252722 0.000049563 0.000163905 10 1 0.000004834 0.000009760 -0.000005278 11 1 -0.000016038 -0.000012023 -0.000015609 12 9 0.000007477 0.000003415 0.000003666 13 6 -0.000105894 0.000118539 0.000040482 14 6 0.000096311 0.001130995 -0.000243809 15 1 0.000533049 -0.000438567 0.001052912 16 1 -0.001045894 -0.000176174 0.000025368 17 1 0.000415547 -0.000513507 -0.000846992 18 1 0.000069252 -0.000078978 -0.000133795 19 1 0.000060177 -0.000038694 0.000108367 20 1 -0.000274287 -0.001501142 -0.001229213 21 1 0.001917537 0.004070946 -0.002402432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070946 RMS 0.001028252 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 486.5902579034 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000061 0.000021 -0.000046 Rot= 1.000000 0.000012 -0.000008 -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) = -626.034401082 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 0.63052995D+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= 6.63D+01 1.75D+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= 4.45D+00 2.61D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.03D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.06D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-13 5.08D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10965 -24.64783 -10.17172 -10.17133 -10.17127 Alpha occ. eigenvalues -- -10.16100 -10.15256 -10.15165 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63622 -1.16476 -0.80769 -0.76281 Alpha occ. eigenvalues -- -0.71228 -0.65138 -0.62382 -0.57008 -0.51318 Alpha occ. eigenvalues -- -0.47228 -0.46844 -0.45076 -0.43859 -0.43156 Alpha occ. eigenvalues -- -0.42215 -0.41166 -0.37841 -0.37625 -0.36842 Alpha occ. eigenvalues -- -0.35909 -0.35468 -0.34040 -0.33045 -0.28891 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00844 0.00789 0.01411 0.01742 0.02566 Alpha virt. eigenvalues -- 0.03855 0.04257 0.04937 0.05366 0.05666 Alpha virt. eigenvalues -- 0.06870 0.07188 0.07505 0.08867 0.09009 Alpha virt. eigenvalues -- 0.09898 0.10220 0.10447 0.10897 0.12187 Alpha virt. eigenvalues -- 0.12245 0.12922 0.13111 0.13641 0.14203 Alpha virt. eigenvalues -- 0.14393 0.14939 0.15251 0.16141 0.17418 Alpha virt. eigenvalues -- 0.17587 0.18219 0.19568 0.20316 0.20787 Alpha virt. eigenvalues -- 0.21204 0.21901 0.22987 0.23754 0.24723 Alpha virt. eigenvalues -- 0.25473 0.26370 0.27796 0.28781 0.29155 Alpha virt. eigenvalues -- 0.29843 0.30369 0.31748 0.33197 0.34123 Alpha virt. eigenvalues -- 0.34227 0.34826 0.35663 0.36660 0.38198 Alpha virt. eigenvalues -- 0.38780 0.39356 0.41736 0.42018 0.43346 Alpha virt. eigenvalues -- 0.44560 0.46484 0.46943 0.47246 0.48669 Alpha virt. eigenvalues -- 0.52116 0.53036 0.53813 0.54469 0.55798 Alpha virt. eigenvalues -- 0.56746 0.57581 0.59148 0.60171 0.61155 Alpha virt. eigenvalues -- 0.62018 0.62464 0.63741 0.64108 0.65516 Alpha virt. eigenvalues -- 0.66394 0.67391 0.67811 0.70191 0.71229 Alpha virt. eigenvalues -- 0.71487 0.72968 0.73711 0.74265 0.74933 Alpha virt. eigenvalues -- 0.75119 0.75336 0.77404 0.78789 0.81016 Alpha virt. eigenvalues -- 0.82269 0.84542 0.87333 0.89125 0.90692 Alpha virt. eigenvalues -- 0.91397 0.93580 0.95346 0.96962 1.01133 Alpha virt. eigenvalues -- 1.02405 1.04562 1.05701 1.07071 1.09988 Alpha virt. eigenvalues -- 1.12120 1.14561 1.17280 1.18951 1.20860 Alpha virt. eigenvalues -- 1.23246 1.23722 1.25501 1.27676 1.29216 Alpha virt. eigenvalues -- 1.30115 1.31264 1.31620 1.34048 1.38565 Alpha virt. eigenvalues -- 1.38849 1.39740 1.39980 1.41732 1.45607 Alpha virt. eigenvalues -- 1.47215 1.48562 1.49193 1.50196 1.52306 Alpha virt. eigenvalues -- 1.58019 1.66677 1.67362 1.69622 1.70890 Alpha virt. eigenvalues -- 1.72798 1.76165 1.79960 1.81826 1.83309 Alpha virt. eigenvalues -- 1.84585 1.85658 1.86301 1.88276 1.89864 Alpha virt. eigenvalues -- 1.92613 1.94756 1.96177 1.99010 2.01858 Alpha virt. eigenvalues -- 2.04235 2.07602 2.09403 2.13603 2.14878 Alpha virt. eigenvalues -- 2.16206 2.17646 2.21109 2.22350 2.23644 Alpha virt. eigenvalues -- 2.25175 2.26143 2.26494 2.28183 2.30146 Alpha virt. eigenvalues -- 2.32047 2.33018 2.36037 2.36372 2.37642 Alpha virt. eigenvalues -- 2.40331 2.41748 2.44488 2.45091 2.46884 Alpha virt. eigenvalues -- 2.52387 2.55851 2.56901 2.61347 2.64145 Alpha virt. eigenvalues -- 2.72543 2.74257 2.74747 2.77063 2.78295 Alpha virt. eigenvalues -- 2.80601 2.81594 2.82739 2.83657 2.85161 Alpha virt. eigenvalues -- 2.86587 2.89680 2.91917 2.99983 3.02779 Alpha virt. eigenvalues -- 3.11911 3.19996 3.21940 3.23074 3.25851 Alpha virt. eigenvalues -- 3.27599 3.28585 3.32038 3.34425 3.38628 Alpha virt. eigenvalues -- 3.38863 3.41063 3.44314 3.45077 3.45718 Alpha virt. eigenvalues -- 3.49127 3.51524 3.53040 3.55055 3.55900 Alpha virt. eigenvalues -- 3.56861 3.59763 3.61066 3.62676 3.63854 Alpha virt. eigenvalues -- 3.64857 3.66640 3.68731 3.74385 3.75754 Alpha virt. eigenvalues -- 3.79359 3.81506 3.86330 3.89895 3.92673 Alpha virt. eigenvalues -- 4.18826 4.19654 4.21201 4.22071 4.23293 Alpha virt. eigenvalues -- 4.28409 4.31330 4.39691 4.41749 4.42395 Alpha virt. eigenvalues -- 4.46371 5.98020 6.39849 6.43015 6.48874 Alpha virt. eigenvalues -- 9.10149 9.10414 9.22910 9.28031 9.46736 Alpha virt. eigenvalues -- 11.54137 11.68301 11.73862 23.85006 23.89896 Alpha virt. eigenvalues -- 23.96614 23.99454 24.01390 24.05297 66.89882 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.556668 0.299331 0.093186 -0.120151 0.141294 -0.027364 2 Si 0.299331 11.495916 0.258538 -0.066650 -0.130681 -0.003028 3 C 0.093186 0.258538 5.710418 0.045800 -0.022985 0.011784 4 C -0.120151 -0.066650 0.045800 5.394140 0.108786 -0.037740 5 C 0.141294 -0.130681 -0.022985 0.108786 5.466335 0.411977 6 H -0.027364 -0.003028 0.011784 -0.037740 0.411977 0.606668 7 H -0.058405 0.025240 -0.015519 -0.032974 0.417521 -0.039694 8 H -0.000663 0.023595 -0.075823 0.468488 -0.076374 -0.008180 9 H 0.013345 0.002173 -0.017939 0.386699 -0.027486 -0.000988 10 H -0.010073 -0.016220 0.392683 -0.040051 0.015284 -0.000182 11 H -0.005414 -0.024313 0.394890 -0.029429 0.016771 -0.000182 12 F 0.034270 0.308730 0.027512 -0.021040 -0.020968 -0.000084 13 C -0.042547 0.287343 -0.027570 0.030071 -0.034419 -0.001348 14 C -0.020004 -0.043161 -0.017561 0.021474 0.033699 0.000583 15 H -0.002752 0.006680 -0.002700 -0.001690 -0.000414 0.000027 16 H 0.001407 -0.002529 0.000433 0.001061 -0.000645 -0.000002 17 H -0.002167 0.006484 0.000579 -0.004313 0.000612 0.000003 18 H -0.008919 -0.022796 -0.000565 -0.000522 0.000964 -0.000000 19 H 0.001393 -0.008267 -0.013264 -0.000748 -0.000764 0.000010 20 H 0.391629 -0.045819 -0.003247 0.014689 0.005587 -0.001838 21 H 0.398206 0.019483 -0.016286 0.021350 -0.085139 -0.011226 7 8 9 10 11 12 1 C -0.058405 -0.000663 0.013345 -0.010073 -0.005414 0.034270 2 Si 0.025240 0.023595 0.002173 -0.016220 -0.024313 0.308730 3 C -0.015519 -0.075823 -0.017939 0.392683 0.394890 0.027512 4 C -0.032974 0.468488 0.386699 -0.040051 -0.029429 -0.021040 5 C 0.417521 -0.076374 -0.027486 0.015284 0.016771 -0.020968 6 H -0.039694 -0.008180 -0.000988 -0.000182 -0.000182 -0.000084 7 H 0.592643 0.007949 -0.008214 0.000921 -0.000212 -0.001003 8 H 0.007949 0.600162 -0.039825 0.007411 -0.010794 -0.000141 9 H -0.008214 -0.039825 0.604781 -0.011747 -0.000571 -0.000025 10 H 0.000921 0.007411 -0.011747 0.561379 -0.030150 -0.002434 11 H -0.000212 -0.010794 -0.000571 -0.030150 0.572505 0.000761 12 F -0.001003 -0.000141 -0.000025 -0.002434 0.000761 9.230694 13 C 0.000000 -0.000976 -0.000654 -0.003038 0.007320 -0.063482 14 C -0.000446 -0.000213 -0.000059 0.003405 -0.006293 0.014857 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 0.000000 0.000877 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000400 19 H 0.000005 0.000039 -0.000004 0.000088 0.000715 0.000982 20 H -0.009033 -0.000134 -0.000194 -0.000027 0.000028 -0.001229 21 H 0.007839 0.000578 -0.000097 -0.000174 -0.000105 0.000791 13 14 15 16 17 18 1 C -0.042547 -0.020004 -0.002752 0.001407 -0.002167 -0.008919 2 Si 0.287343 -0.043161 0.006680 -0.002529 0.006484 -0.022796 3 C -0.027570 -0.017561 -0.002700 0.000433 0.000579 -0.000565 4 C 0.030071 0.021474 -0.001690 0.001061 -0.004313 -0.000522 5 C -0.034419 0.033699 -0.000414 -0.000645 0.000612 0.000964 6 H -0.001348 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000446 0.000005 0.000000 0.000006 0.000010 8 H -0.000976 -0.000213 -0.000040 -0.000009 0.000146 0.000008 9 H -0.000654 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003405 -0.000029 0.000002 0.000000 -0.000051 11 H 0.007320 -0.006293 0.000118 -0.000100 0.000877 -0.000055 12 F -0.063482 0.014857 -0.000052 -0.000153 -0.000047 -0.000400 13 C 5.911910 -0.214920 -0.057097 -0.007631 -0.063410 0.408213 14 C -0.214920 5.465495 0.426576 0.383937 0.430280 -0.037779 15 H -0.057097 0.426576 0.575610 -0.030978 -0.034813 -0.005477 16 H -0.007631 0.383937 -0.030978 0.579895 -0.031229 -0.007510 17 H -0.063410 0.430280 -0.034813 -0.031229 0.573410 0.007669 18 H 0.408213 -0.037779 -0.005477 -0.007510 0.007669 0.572311 19 H 0.393525 -0.035522 0.007516 -0.008096 -0.004790 -0.031836 20 H -0.000917 0.004175 -0.000062 -0.000002 -0.000017 0.000079 21 H 0.006315 -0.009106 0.002313 -0.000079 0.000158 0.000769 19 20 21 1 C 0.001393 0.391629 0.398206 2 Si -0.008267 -0.045819 0.019483 3 C -0.013264 -0.003247 -0.016286 4 C -0.000748 0.014689 0.021350 5 C -0.000764 0.005587 -0.085139 6 H 0.000010 -0.001838 -0.011226 7 H 0.000005 -0.009033 0.007839 8 H 0.000039 -0.000134 0.000578 9 H -0.000004 -0.000194 -0.000097 10 H 0.000088 -0.000027 -0.000174 11 H 0.000715 0.000028 -0.000105 12 F 0.000982 -0.001229 0.000791 13 C 0.393525 -0.000917 0.006315 14 C -0.035522 0.004175 -0.009106 15 H 0.007516 -0.000062 0.002313 16 H -0.008096 -0.000002 -0.000079 17 H -0.004790 -0.000017 0.000158 18 H -0.031836 0.000079 0.000769 19 H 0.571024 -0.000090 -0.000059 20 H -0.000090 0.559681 -0.031683 21 H -0.000059 -0.031683 0.580455 Mulliken charges: 1 1 C -0.632269 2 Si 1.629951 3 C -0.722364 4 C -0.137250 5 C -0.218954 6 H 0.100806 7 H 0.113359 8 H 0.104796 9 H 0.100766 10 H 0.133002 11 H 0.113631 12 F -0.507539 13 C -0.526686 14 C -0.399418 15 H 0.117264 16 H 0.122229 17 H 0.120531 18 H 0.125879 19 H 0.128144 20 H 0.118422 21 H 0.115697 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.398149 2 Si 1.629951 3 C -0.475730 4 C 0.068313 5 C -0.004790 12 F -0.507539 13 C -0.272662 14 C -0.039394 APT charges: 1 1 C -0.294940 2 Si 1.590028 3 C -0.290685 4 C 0.115551 5 C 0.119669 6 H -0.058864 7 H -0.040138 8 H -0.043361 9 H -0.053722 10 H -0.016313 11 H -0.003340 12 F -0.713548 13 C -0.273999 14 C 0.086847 15 H -0.014960 16 H -0.033601 17 H -0.015125 18 H -0.021301 19 H -0.022401 20 H -0.009678 21 H -0.006119 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310736 2 Si 1.590028 3 C -0.310338 4 C 0.018469 5 C 0.020666 12 F -0.713548 13 C -0.317701 14 C 0.023161 Electronic spatial extent (au): = 1261.1876 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1672 Y= -1.8892 Z= 0.2216 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2612 YY= -63.3134 ZZ= -57.1549 XY= 0.8973 XZ= -0.1804 YZ= 0.5816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6486 YY= -4.4035 ZZ= 1.7549 XY= 0.8973 XZ= -0.1804 YZ= 0.5816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6784 YYY= 2.6267 ZZZ= -1.8777 XYY= 1.7714 XXY= 7.1356 XXZ= -1.6576 XZZ= -2.3441 YZZ= 6.5638 YYZ= 1.9306 XYZ= -1.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7739 YYYY= -477.1196 ZZZZ= -332.8507 XXXY= -3.2149 XXXZ= -3.1983 YYYX= -1.4734 YYYZ= 0.2434 ZZZX= 0.9775 ZZZY= -3.3750 XXYY= -232.5687 XXZZ= -211.1285 YYZZ= -123.8090 XXYZ= -2.3957 YYXZ= 1.2569 ZZXY= -1.3375 N-N= 4.865902579034D+02 E-N=-2.449484644508D+03 KE= 6.240398887936D+02 Exact polarizability: 102.810 -1.209 85.411 0.264 0.954 86.869 Approx polarizability: 131.217 -1.818 123.817 0.121 -0.083 124.062 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 0.001703715 0.002700328 -0.003789265 2 14 0.000102294 0.000030350 0.000027585 3 6 -0.000023666 -0.000001406 -0.000033858 4 6 -0.000293107 -0.000079329 0.000204974 5 6 0.001596686 -0.000253562 0.000961995 6 1 -0.001129532 0.001152005 -0.001209096 7 1 -0.000496288 -0.000864998 0.000245830 8 1 0.000042165 0.000119897 -0.000033848 9 1 0.000253425 -0.000047428 -0.000166113 10 1 -0.000005010 -0.000005968 0.000006957 11 1 0.000015852 0.000016097 0.000014916 12 9 -0.000006967 -0.000003166 0.000001674 13 6 0.000106175 -0.000118583 -0.000039293 14 6 -0.000096649 -0.001119753 0.000237740 15 1 -0.000526980 0.000431830 -0.001043760 16 1 0.001036218 0.000174464 -0.000027343 17 1 -0.000411779 0.000510268 0.000836197 18 1 -0.000069180 0.000077501 0.000136083 19 1 -0.000060250 0.000040590 -0.000106789 20 1 0.000279492 0.001522525 0.001252576 21 1 -0.002016614 -0.004281664 0.002522840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004281664 RMS 0.001064445 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 486.5113274241 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000025 -0.000087 0.000021 Rot= 1.000000 -0.000004 0.000002 -0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034402255 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 0.63100293D+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= 6.64D+01 1.75D+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= 4.47D+00 2.69D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 4.97D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.80D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 4.99D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.05D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.83 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 -- -66.10971 -24.64788 -10.17247 -10.17180 -10.17079 Alpha occ. eigenvalues -- -10.16105 -10.15318 -10.15256 -5.27968 -3.64048 Alpha occ. eigenvalues -- -3.63695 -3.63628 -1.16482 -0.80771 -0.76251 Alpha occ. eigenvalues -- -0.71192 -0.65105 -0.62327 -0.56999 -0.51306 Alpha occ. eigenvalues -- -0.47210 -0.46867 -0.45052 -0.43830 -0.43125 Alpha occ. eigenvalues -- -0.42217 -0.41146 -0.37843 -0.37597 -0.36802 Alpha occ. eigenvalues -- -0.35874 -0.35476 -0.34038 -0.33041 -0.28895 Alpha occ. eigenvalues -- -0.28352 Alpha virt. eigenvalues -- -0.00852 0.00788 0.01407 0.01728 0.02546 Alpha virt. eigenvalues -- 0.03852 0.04256 0.04936 0.05355 0.05665 Alpha virt. eigenvalues -- 0.06868 0.07172 0.07496 0.08867 0.09001 Alpha virt. eigenvalues -- 0.09878 0.10212 0.10436 0.10892 0.12170 Alpha virt. eigenvalues -- 0.12236 0.12917 0.13097 0.13623 0.14192 Alpha virt. eigenvalues -- 0.14381 0.14936 0.15244 0.16143 0.17412 Alpha virt. eigenvalues -- 0.17514 0.18213 0.19551 0.20301 0.20766 Alpha virt. eigenvalues -- 0.21172 0.21878 0.22967 0.23729 0.24738 Alpha virt. eigenvalues -- 0.25454 0.26341 0.27767 0.28694 0.29155 Alpha virt. eigenvalues -- 0.29816 0.30368 0.31727 0.33198 0.34106 Alpha virt. eigenvalues -- 0.34223 0.34803 0.35659 0.36657 0.38201 Alpha virt. eigenvalues -- 0.38785 0.39357 0.41735 0.42037 0.43330 Alpha virt. eigenvalues -- 0.44573 0.46479 0.46951 0.47237 0.48660 Alpha virt. eigenvalues -- 0.52120 0.53019 0.53790 0.54463 0.55793 Alpha virt. eigenvalues -- 0.56753 0.57516 0.59125 0.60144 0.61120 Alpha virt. eigenvalues -- 0.61989 0.62412 0.63760 0.64045 0.65483 Alpha virt. eigenvalues -- 0.66324 0.67389 0.67755 0.70174 0.71123 Alpha virt. eigenvalues -- 0.71517 0.72889 0.73528 0.74180 0.74948 Alpha virt. eigenvalues -- 0.75082 0.75255 0.77330 0.78795 0.81003 Alpha virt. eigenvalues -- 0.82269 0.84528 0.87331 0.89116 0.90690 Alpha virt. eigenvalues -- 0.91368 0.93583 0.95339 0.96948 1.01119 Alpha virt. eigenvalues -- 1.02405 1.04565 1.05699 1.07070 1.09975 Alpha virt. eigenvalues -- 1.12113 1.14524 1.17270 1.18944 1.20854 Alpha virt. eigenvalues -- 1.23248 1.23720 1.25513 1.27675 1.29238 Alpha virt. eigenvalues -- 1.30091 1.31244 1.31632 1.34046 1.38586 Alpha virt. eigenvalues -- 1.38815 1.39738 1.39978 1.41707 1.45609 Alpha virt. eigenvalues -- 1.47014 1.48541 1.49178 1.50189 1.52294 Alpha virt. eigenvalues -- 1.58024 1.66656 1.67258 1.69475 1.70746 Alpha virt. eigenvalues -- 1.72575 1.76199 1.79878 1.81788 1.83240 Alpha virt. eigenvalues -- 1.84277 1.85583 1.86200 1.88275 1.89817 Alpha virt. eigenvalues -- 1.92567 1.94674 1.96093 1.98967 2.01729 Alpha virt. eigenvalues -- 2.04165 2.07635 2.09446 2.13426 2.14580 Alpha virt. eigenvalues -- 2.16045 2.17409 2.21113 2.22141 2.23541 Alpha virt. eigenvalues -- 2.25184 2.25980 2.26366 2.27975 2.29996 Alpha virt. eigenvalues -- 2.31869 2.32924 2.35628 2.36070 2.37066 Alpha virt. eigenvalues -- 2.40311 2.41645 2.44271 2.44754 2.46634 Alpha virt. eigenvalues -- 2.52137 2.55801 2.56810 2.61245 2.64110 Alpha virt. eigenvalues -- 2.72562 2.74273 2.74745 2.77019 2.78310 Alpha virt. eigenvalues -- 2.80580 2.81563 2.82767 2.83659 2.85129 Alpha virt. eigenvalues -- 2.86568 2.89615 2.91896 2.99943 3.02734 Alpha virt. eigenvalues -- 3.11959 3.19980 3.21981 3.23088 3.25835 Alpha virt. eigenvalues -- 3.27550 3.28636 3.32062 3.34335 3.38530 Alpha virt. eigenvalues -- 3.38889 3.41099 3.44264 3.45099 3.45821 Alpha virt. eigenvalues -- 3.49123 3.51544 3.53077 3.55012 3.55873 Alpha virt. eigenvalues -- 3.56983 3.59741 3.61092 3.62660 3.63836 Alpha virt. eigenvalues -- 3.64865 3.66581 3.68750 3.74340 3.75872 Alpha virt. eigenvalues -- 3.79443 3.81473 3.86299 3.89804 3.92605 Alpha virt. eigenvalues -- 4.18693 4.19309 4.20507 4.21068 4.22904 Alpha virt. eigenvalues -- 4.27743 4.31282 4.39555 4.41743 4.42394 Alpha virt. eigenvalues -- 4.46268 5.98007 6.39840 6.43010 6.48862 Alpha virt. eigenvalues -- 9.10142 9.10408 9.22892 9.28023 9.46726 Alpha virt. eigenvalues -- 11.54142 11.68295 11.73862 23.84910 23.89690 Alpha virt. eigenvalues -- 23.96549 23.98839 24.00840 24.05083 66.89872 Alpha virt. eigenvalues -- 141.47701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568767 0.297194 0.092974 -0.119173 0.138452 -0.027165 2 Si 0.297194 11.496633 0.258369 -0.067222 -0.130184 -0.003207 3 C 0.092974 0.258369 5.709763 0.046477 -0.023190 0.011695 4 C -0.119173 -0.067222 0.046477 5.393465 0.109540 -0.037260 5 C 0.138452 -0.130184 -0.023190 0.109540 5.464726 0.412203 6 H -0.027165 -0.003207 0.011695 -0.037260 0.412203 0.606210 7 H -0.058465 0.025344 -0.015567 -0.032946 0.417742 -0.039895 8 H -0.000819 0.023625 -0.075868 0.468454 -0.076120 -0.008182 9 H 0.013369 0.002204 -0.018007 0.386500 -0.027411 -0.000991 10 H -0.010152 -0.016173 0.392647 -0.039996 0.015324 -0.000183 11 H -0.005412 -0.024242 0.394952 -0.029400 0.016666 -0.000180 12 F 0.034542 0.308526 0.027474 -0.020969 -0.021132 -0.000086 13 C -0.042424 0.287512 -0.027756 0.030084 -0.034465 -0.001340 14 C -0.020204 -0.043380 -0.017157 0.021210 0.033982 0.000588 15 H -0.002785 0.006773 -0.002716 -0.001678 -0.000438 0.000027 16 H 0.001416 -0.002465 0.000418 0.001066 -0.000650 -0.000002 17 H -0.002196 0.006528 0.000648 -0.004391 0.000638 0.000003 18 H -0.008957 -0.022750 -0.000549 -0.000536 0.000984 -0.000000 19 H 0.001367 -0.008168 -0.013290 -0.000741 -0.000769 0.000010 20 H 0.390734 -0.046085 -0.003158 0.014642 0.005573 -0.001847 21 H 0.397383 0.019649 -0.016266 0.021325 -0.086111 -0.011236 7 8 9 10 11 12 1 C -0.058465 -0.000819 0.013369 -0.010152 -0.005412 0.034542 2 Si 0.025344 0.023625 0.002204 -0.016173 -0.024242 0.308526 3 C -0.015567 -0.075868 -0.018007 0.392647 0.394952 0.027474 4 C -0.032946 0.468454 0.386500 -0.039996 -0.029400 -0.020969 5 C 0.417742 -0.076120 -0.027411 0.015324 0.016666 -0.021132 6 H -0.039895 -0.008182 -0.000991 -0.000183 -0.000180 -0.000086 7 H 0.592644 0.007948 -0.008210 0.000924 -0.000211 -0.000991 8 H 0.007948 0.599950 -0.039799 0.007412 -0.010789 -0.000140 9 H -0.008210 -0.039799 0.604913 -0.011753 -0.000571 -0.000025 10 H 0.000924 0.007412 -0.011753 0.561390 -0.030168 -0.002435 11 H -0.000211 -0.010789 -0.000571 -0.030168 0.572435 0.000763 12 F -0.000991 -0.000140 -0.000025 -0.002435 0.000763 9.230739 13 C 0.000008 -0.000994 -0.000660 -0.003049 0.007385 -0.063480 14 C -0.000457 -0.000202 -0.000055 0.003419 -0.006347 0.014882 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000051 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000149 0.000031 0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000088 0.000714 0.000985 20 H -0.009013 -0.000133 -0.000196 -0.000028 0.000028 -0.001219 21 H 0.007827 0.000605 -0.000094 -0.000171 -0.000106 0.000805 13 14 15 16 17 18 1 C -0.042424 -0.020204 -0.002785 0.001416 -0.002196 -0.008957 2 Si 0.287512 -0.043380 0.006773 -0.002465 0.006528 -0.022750 3 C -0.027756 -0.017157 -0.002716 0.000418 0.000648 -0.000549 4 C 0.030084 0.021210 -0.001678 0.001066 -0.004391 -0.000536 5 C -0.034465 0.033982 -0.000438 -0.000650 0.000638 0.000984 6 H -0.001340 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000008 -0.000457 0.000005 0.000000 0.000007 0.000010 8 H -0.000994 -0.000202 -0.000040 -0.000009 0.000149 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003049 0.003419 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007385 -0.006347 0.000118 -0.000100 0.000878 -0.000055 12 F -0.063480 0.014882 -0.000051 -0.000153 -0.000047 -0.000399 13 C 5.914645 -0.218921 -0.057285 -0.007825 -0.063765 0.408169 14 C -0.218921 5.473988 0.426100 0.383349 0.429899 -0.037783 15 H -0.057285 0.426100 0.575678 -0.030899 -0.034737 -0.005481 16 H -0.007825 0.383349 -0.030899 0.580119 -0.031129 -0.007501 17 H -0.063765 0.429899 -0.034737 -0.031129 0.573581 0.007662 18 H 0.408169 -0.037783 -0.005481 -0.007501 0.007662 0.572273 19 H 0.393504 -0.035558 0.007510 -0.008092 -0.004789 -0.031855 20 H -0.000922 0.004194 -0.000063 -0.000002 -0.000017 0.000081 21 H 0.006440 -0.009492 0.002371 -0.000076 0.000161 0.000773 19 20 21 1 C 0.001367 0.390734 0.397383 2 Si -0.008168 -0.046085 0.019649 3 C -0.013290 -0.003158 -0.016266 4 C -0.000741 0.014642 0.021325 5 C -0.000769 0.005573 -0.086111 6 H 0.000010 -0.001847 -0.011236 7 H 0.000005 -0.009013 0.007827 8 H 0.000038 -0.000133 0.000605 9 H -0.000004 -0.000196 -0.000094 10 H 0.000088 -0.000028 -0.000171 11 H 0.000714 0.000028 -0.000106 12 F 0.000985 -0.001219 0.000805 13 C 0.393504 -0.000922 0.006440 14 C -0.035558 0.004194 -0.009492 15 H 0.007510 -0.000063 0.002371 16 H -0.008092 -0.000002 -0.000076 17 H -0.004789 -0.000017 0.000161 18 H -0.031855 0.000081 0.000773 19 H 0.570980 -0.000090 -0.000057 20 H -0.000090 0.559538 -0.031177 21 H -0.000057 -0.031177 0.581090 Mulliken charges: 1 1 C -0.638447 2 Si 1.631521 3 C -0.721892 4 C -0.138450 5 C -0.215360 6 H 0.100839 7 H 0.113291 8 H 0.104907 9 H 0.100754 10 H 0.132984 11 H 0.113642 12 F -0.507589 13 C -0.524861 14 C -0.402056 15 H 0.117623 16 H 0.122533 17 H 0.120886 18 H 0.125950 19 H 0.128209 20 H 0.119160 21 H 0.116357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402930 2 Si 1.631521 3 C -0.475266 4 C 0.067210 5 C -0.001230 12 F -0.507589 13 C -0.270702 14 C -0.041015 APT charges: 1 1 C -0.290286 2 Si 1.590063 3 C -0.290793 4 C 0.116237 5 C 0.116072 6 H -0.057225 7 H -0.039593 8 H -0.043252 9 H -0.054054 10 H -0.016281 11 H -0.003185 12 F -0.713728 13 C -0.274765 14 C 0.090103 15 H -0.015689 16 H -0.034699 17 H -0.016073 18 H -0.021184 19 H -0.022130 20 H -0.010813 21 H -0.008726 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309825 2 Si 1.590063 3 C -0.310259 4 C 0.018931 5 C 0.019253 12 F -0.713728 13 C -0.318078 14 C 0.023642 Electronic spatial extent (au): = 1261.4040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1575 Y= -1.8810 Z= 0.2183 Tot= 1.9001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2546 YY= -63.3384 ZZ= -57.1837 XY= 0.8807 XZ= -0.1687 YZ= 0.5856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6710 YY= -4.4128 ZZ= 1.7419 XY= 0.8807 XZ= -0.1687 YZ= 0.5856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4916 YYY= 2.7339 ZZZ= -1.9892 XYY= 1.8393 XXY= 7.1896 XXZ= -1.6403 XZZ= -2.3046 YZZ= 6.5964 YYZ= 1.9180 XYZ= -1.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6460 YYYY= -477.5632 ZZZZ= -333.3817 XXXY= -3.5275 XXXZ= -3.0245 YYYX= -1.7468 YYYZ= 0.2681 ZZZX= 1.0298 ZZZY= -3.3268 XXYY= -232.7433 XXZZ= -211.2246 YYZZ= -123.9009 XXYZ= -2.4023 YYXZ= 1.2906 ZZXY= -1.3849 N-N= 4.865113274241D+02 E-N=-2.449306548646D+03 KE= 6.240139718532D+02 Exact polarizability: 102.894 -1.128 85.555 0.187 0.956 87.038 Approx polarizability: 131.367 -1.707 124.086 0.013 -0.090 124.309 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 -0.000542476 -0.000832551 0.001212158 2 14 0.000049130 -0.000021218 -0.000010397 3 6 0.000018102 0.000010642 0.000112250 4 6 0.000090279 -0.000140228 -0.000069433 5 6 -0.000383682 0.000305328 -0.000374910 6 1 0.000369047 -0.000372439 0.000392176 7 1 0.000020741 0.000053509 -0.000019744 8 1 0.000052462 0.000121243 -0.000031902 9 1 -0.000148099 0.000027495 0.000096224 10 1 0.000034137 0.000059810 -0.000035167 11 1 -0.000055339 -0.000063341 -0.000071491 12 9 -0.000014538 -0.000005978 0.000004374 13 6 0.000179047 -0.000179002 0.000068839 14 6 -0.000651979 -0.003490705 0.000138905 15 1 -0.001418940 0.001183753 -0.002838629 16 1 0.003448762 0.000596837 -0.000117365 17 1 -0.001395054 0.001723858 0.002810878 18 1 -0.000078564 0.000086604 0.000167134 19 1 -0.000119826 0.000086161 -0.000228536 20 1 -0.000089176 -0.000497472 -0.000407799 21 1 0.000635968 0.001347693 -0.000797564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490705 RMS 0.000943107 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 486.6475758901 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000025 0.000087 -0.000021 Rot= 1.000000 0.000004 -0.000002 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -626.034401040 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 0.62827164D+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= 6.62D+01 1.75D+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= 4.45D+00 2.40D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.00D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.19D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.46D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.80D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.58 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 -- -66.10957 -24.64776 -10.17167 -10.17093 -10.16902 Alpha occ. eigenvalues -- -10.16094 -10.15255 -10.15238 -5.27953 -3.64034 Alpha occ. eigenvalues -- -3.63681 -3.63614 -1.16470 -0.80769 -0.76335 Alpha occ. eigenvalues -- -0.71205 -0.65145 -0.62459 -0.57007 -0.51306 Alpha occ. eigenvalues -- -0.47221 -0.46853 -0.45119 -0.43910 -0.43139 Alpha occ. eigenvalues -- -0.42214 -0.41159 -0.37847 -0.37649 -0.36822 Alpha occ. eigenvalues -- -0.35969 -0.35468 -0.34038 -0.33047 -0.28896 Alpha occ. eigenvalues -- -0.28342 Alpha virt. eigenvalues -- -0.00833 0.00793 0.01421 0.01743 0.02571 Alpha virt. eigenvalues -- 0.03859 0.04262 0.04942 0.05367 0.05670 Alpha virt. eigenvalues -- 0.06881 0.07189 0.07521 0.08870 0.09012 Alpha virt. eigenvalues -- 0.09905 0.10232 0.10456 0.10904 0.12193 Alpha virt. eigenvalues -- 0.12262 0.12933 0.13114 0.13636 0.14227 Alpha virt. eigenvalues -- 0.14401 0.14945 0.15267 0.16148 0.17430 Alpha virt. eigenvalues -- 0.17683 0.18217 0.19579 0.20368 0.20790 Alpha virt. eigenvalues -- 0.21192 0.21956 0.22992 0.23801 0.24739 Alpha virt. eigenvalues -- 0.25472 0.26368 0.27788 0.28834 0.29167 Alpha virt. eigenvalues -- 0.29831 0.30387 0.31755 0.33213 0.34121 Alpha virt. eigenvalues -- 0.34255 0.34836 0.35672 0.36662 0.38193 Alpha virt. eigenvalues -- 0.38767 0.39374 0.41730 0.42008 0.43344 Alpha virt. eigenvalues -- 0.44560 0.46492 0.46951 0.47247 0.48663 Alpha virt. eigenvalues -- 0.52118 0.53059 0.53814 0.54484 0.55812 Alpha virt. eigenvalues -- 0.56764 0.57690 0.59146 0.60178 0.61208 Alpha virt. eigenvalues -- 0.62037 0.62588 0.63772 0.64095 0.65603 Alpha virt. eigenvalues -- 0.66419 0.67403 0.67801 0.70200 0.71229 Alpha virt. eigenvalues -- 0.71530 0.73013 0.73881 0.74248 0.74979 Alpha virt. eigenvalues -- 0.75112 0.75379 0.77374 0.78791 0.81037 Alpha virt. eigenvalues -- 0.82268 0.84592 0.87358 0.89134 0.90720 Alpha virt. eigenvalues -- 0.91421 0.93601 0.95353 0.96965 1.01136 Alpha virt. eigenvalues -- 1.02386 1.04585 1.05740 1.07085 1.09990 Alpha virt. eigenvalues -- 1.12126 1.14549 1.17297 1.18973 1.20858 Alpha virt. eigenvalues -- 1.23262 1.23721 1.25504 1.27674 1.29216 Alpha virt. eigenvalues -- 1.30120 1.31272 1.31605 1.34060 1.38583 Alpha virt. eigenvalues -- 1.38853 1.39743 1.39993 1.41733 1.45660 Alpha virt. eigenvalues -- 1.47596 1.48631 1.49201 1.50209 1.52311 Alpha virt. eigenvalues -- 1.58036 1.66662 1.67378 1.69555 1.70970 Alpha virt. eigenvalues -- 1.73224 1.76223 1.79999 1.81894 1.83423 Alpha virt. eigenvalues -- 1.84527 1.85693 1.86280 1.88338 1.89904 Alpha virt. eigenvalues -- 1.92685 1.94826 1.96325 1.99052 2.01820 Alpha virt. eigenvalues -- 2.04262 2.07641 2.09469 2.13704 2.14938 Alpha virt. eigenvalues -- 2.16400 2.17927 2.21156 2.22276 2.23780 Alpha virt. eigenvalues -- 2.25233 2.26108 2.26747 2.28287 2.30357 Alpha virt. eigenvalues -- 2.32425 2.33165 2.36028 2.36367 2.38812 Alpha virt. eigenvalues -- 2.40430 2.41811 2.44686 2.45208 2.47304 Alpha virt. eigenvalues -- 2.52369 2.55842 2.56900 2.61477 2.64129 Alpha virt. eigenvalues -- 2.72520 2.74191 2.74779 2.77032 2.78316 Alpha virt. eigenvalues -- 2.80628 2.81609 2.82770 2.83675 2.85123 Alpha virt. eigenvalues -- 2.86584 2.89660 2.91914 2.99955 3.02759 Alpha virt. eigenvalues -- 3.11874 3.20017 3.21988 3.23071 3.25849 Alpha virt. eigenvalues -- 3.27597 3.28626 3.31972 3.34417 3.38650 Alpha virt. eigenvalues -- 3.38814 3.40987 3.44249 3.44964 3.45798 Alpha virt. eigenvalues -- 3.49128 3.51556 3.53048 3.55049 3.55893 Alpha virt. eigenvalues -- 3.56918 3.59729 3.61057 3.62676 3.63851 Alpha virt. eigenvalues -- 3.64854 3.66623 3.68756 3.74376 3.75825 Alpha virt. eigenvalues -- 3.79412 3.81500 3.86302 3.89849 3.92655 Alpha virt. eigenvalues -- 4.18936 4.19618 4.21771 4.23982 4.24342 Alpha virt. eigenvalues -- 4.28053 4.31349 4.39760 4.41881 4.42497 Alpha virt. eigenvalues -- 4.46321 5.98019 6.39853 6.43022 6.48878 Alpha virt. eigenvalues -- 9.10155 9.10420 9.22910 9.28040 9.46742 Alpha virt. eigenvalues -- 11.54150 11.68312 11.73876 23.84986 23.90175 Alpha virt. eigenvalues -- 23.96760 23.99322 24.02577 24.05249 66.89892 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562722 0.298867 0.093185 -0.120084 0.139977 -0.027266 2 Si 0.298867 11.496028 0.258943 -0.067250 -0.130550 -0.003092 3 C 0.093185 0.258943 5.710623 0.046184 -0.023628 0.011774 4 C -0.120084 -0.067250 0.046184 5.392571 0.110497 -0.037516 5 C 0.139977 -0.130550 -0.023628 0.110497 5.464227 0.412075 6 H -0.027266 -0.003092 0.011774 -0.037516 0.412075 0.606506 7 H -0.058422 0.025277 -0.015538 -0.032919 0.417693 -0.039818 8 H -0.000737 0.023605 -0.075793 0.468370 -0.076174 -0.008186 9 H 0.013376 0.002192 -0.017991 0.386714 -0.027507 -0.000989 10 H -0.010099 -0.016214 0.392681 -0.040102 0.015322 -0.000183 11 H -0.005412 -0.024305 0.394798 -0.029333 0.016723 -0.000181 12 F 0.034356 0.308899 0.027468 -0.021027 -0.021051 -0.000085 13 C -0.043130 0.287252 -0.027648 0.029860 -0.033743 -0.001347 14 C -0.019895 -0.043432 -0.017847 0.021849 0.033446 0.000578 15 H -0.002682 0.006636 -0.002686 -0.001674 -0.000422 0.000026 16 H 0.001397 -0.002593 0.000447 0.001049 -0.000636 -0.000002 17 H -0.002112 0.006407 0.000445 -0.004176 0.000561 0.000003 18 H -0.008895 -0.022874 -0.000575 -0.000510 0.000957 -0.000000 19 H 0.001401 -0.008364 -0.013251 -0.000728 -0.000779 0.000010 20 H 0.391207 -0.045983 -0.003203 0.014657 0.005579 -0.001842 21 H 0.397788 0.019451 -0.016253 0.021349 -0.085534 -0.011238 7 8 9 10 11 12 1 C -0.058422 -0.000737 0.013376 -0.010099 -0.005412 0.034356 2 Si 0.025277 0.023605 0.002192 -0.016214 -0.024305 0.308899 3 C -0.015538 -0.075793 -0.017991 0.392681 0.394798 0.027468 4 C -0.032919 0.468370 0.386714 -0.040102 -0.029333 -0.021027 5 C 0.417693 -0.076174 -0.027507 0.015322 0.016723 -0.021051 6 H -0.039818 -0.008186 -0.000989 -0.000183 -0.000181 -0.000085 7 H 0.592581 0.007952 -0.008209 0.000921 -0.000212 -0.000998 8 H 0.007952 0.600179 -0.039836 0.007415 -0.010796 -0.000141 9 H -0.008209 -0.039836 0.604854 -0.011751 -0.000573 -0.000025 10 H 0.000921 0.007415 -0.011751 0.561411 -0.030138 -0.002435 11 H -0.000212 -0.010796 -0.000573 -0.030138 0.572529 0.000762 12 F -0.000998 -0.000141 -0.000025 -0.002435 0.000762 9.230720 13 C -0.000004 -0.000974 -0.000660 -0.002994 0.007287 -0.063644 14 C -0.000442 -0.000219 -0.000060 0.003372 -0.006242 0.014782 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000141 0.000031 -0.000001 0.000876 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000087 0.000715 0.000989 20 H -0.009021 -0.000134 -0.000195 -0.000027 0.000028 -0.001224 21 H 0.007833 0.000589 -0.000095 -0.000173 -0.000106 0.000798 13 14 15 16 17 18 1 C -0.043130 -0.019895 -0.002682 0.001397 -0.002112 -0.008895 2 Si 0.287252 -0.043432 0.006636 -0.002593 0.006407 -0.022874 3 C -0.027648 -0.017847 -0.002686 0.000447 0.000445 -0.000575 4 C 0.029860 0.021849 -0.001674 0.001049 -0.004176 -0.000510 5 C -0.033743 0.033446 -0.000422 -0.000636 0.000561 0.000957 6 H -0.001347 0.000578 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000004 -0.000442 0.000005 0.000000 0.000006 0.000010 8 H -0.000974 -0.000219 -0.000040 -0.000009 0.000141 0.000008 9 H -0.000660 -0.000060 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002994 0.003372 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007287 -0.006242 0.000119 -0.000101 0.000876 -0.000055 12 F -0.063644 0.014782 -0.000052 -0.000153 -0.000048 -0.000395 13 C 5.906889 -0.207044 -0.056591 -0.007311 -0.062753 0.408204 14 C -0.207044 5.449069 0.427367 0.385007 0.430978 -0.037737 15 H -0.056591 0.427367 0.575369 -0.031153 -0.034954 -0.005474 16 H -0.007311 0.385007 -0.031153 0.579624 -0.031405 -0.007517 17 H -0.062753 0.430978 -0.034954 -0.031405 0.573274 0.007683 18 H 0.408204 -0.037737 -0.005474 -0.007517 0.007683 0.572396 19 H 0.393515 -0.035482 0.007528 -0.008106 -0.004790 -0.031784 20 H -0.000871 0.004156 -0.000065 -0.000002 -0.000017 0.000078 21 H 0.006270 -0.009190 0.002304 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001401 0.391207 0.397788 2 Si -0.008364 -0.045983 0.019451 3 C -0.013251 -0.003203 -0.016253 4 C -0.000728 0.014657 0.021349 5 C -0.000779 0.005579 -0.085534 6 H 0.000010 -0.001842 -0.011238 7 H 0.000005 -0.009021 0.007833 8 H 0.000038 -0.000134 0.000589 9 H -0.000004 -0.000195 -0.000095 10 H 0.000087 -0.000027 -0.000173 11 H 0.000715 0.000028 -0.000106 12 F 0.000989 -0.001224 0.000798 13 C 0.393515 -0.000871 0.006270 14 C -0.035482 0.004156 -0.009190 15 H 0.007528 -0.000065 0.002304 16 H -0.008106 -0.000002 -0.000078 17 H -0.004790 -0.000017 0.000161 18 H -0.031784 0.000078 0.000773 19 H 0.571118 -0.000091 -0.000058 20 H -0.000091 0.559618 -0.031425 21 H -0.000058 -0.031425 0.580766 Mulliken charges: 1 1 C -0.635542 2 Si 1.631104 3 C -0.722134 4 C -0.137780 5 C -0.217033 6 H 0.100772 7 H 0.113299 8 H 0.104742 9 H 0.100722 10 H 0.132985 11 H 0.113618 12 F -0.507498 13 C -0.530565 14 C -0.393015 15 H 0.116470 16 H 0.121541 17 H 0.119692 18 H 0.125749 19 H 0.128029 20 H 0.118775 21 H 0.116070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.400696 2 Si 1.631104 3 C -0.475531 4 C 0.067683 5 C -0.002962 12 F -0.507498 13 C -0.276787 14 C -0.035313 APT charges: 1 1 C -0.292577 2 Si 1.590025 3 C -0.290623 4 C 0.115765 5 C 0.117621 6 H -0.058071 7 H -0.039702 8 H -0.043282 9 H -0.053864 10 H -0.016364 11 H -0.003444 12 F -0.713512 13 C -0.271975 14 C 0.080311 15 H -0.013158 16 H -0.031573 17 H -0.013365 18 H -0.021662 19 H -0.022722 20 H -0.010275 21 H -0.007552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310404 2 Si 1.590025 3 C -0.310431 4 C 0.018619 5 C 0.019848 12 F -0.713512 13 C -0.316359 14 C 0.022214 Electronic spatial extent (au): = 1260.9626 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= -1.8986 Z= 0.2211 Tot= 1.9185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2298 YY= -63.2763 ZZ= -57.1528 XY= 0.9263 XZ= -0.1773 YZ= 0.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6565 YY= -4.3900 ZZ= 1.7335 XY= 0.9263 XZ= -0.1773 YZ= 0.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7311 YYY= 2.4469 ZZZ= -1.9172 XYY= 1.6768 XXY= 7.0281 XXZ= -1.6374 XZZ= -2.3875 YZZ= 6.5382 YYZ= 1.9386 XYZ= -1.0117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.8448 YYYY= -476.4905 ZZZZ= -332.9497 XXXY= -2.8209 XXXZ= -3.1545 YYYX= -1.0453 YYYZ= 0.2080 ZZZX= 0.9606 ZZZY= -3.3680 XXYY= -232.1846 XXZZ= -210.9277 YYZZ= -123.7400 XXYZ= -2.4170 YYXZ= 1.2419 ZZXY= -1.2243 N-N= 4.866475758901D+02 E-N=-2.449617637898D+03 KE= 6.240613538162D+02 Exact polarizability: 102.608 -1.230 85.324 0.236 0.954 86.804 Approx polarizability: 130.961 -1.777 123.725 0.076 -0.093 123.900 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 0.000552997 0.000849321 -0.001226285 2 14 -0.000048561 0.000020873 0.000011968 3 6 -0.000018205 -0.000007682 -0.000111834 4 6 -0.000090609 0.000141711 0.000068393 5 6 0.000380975 -0.000304451 0.000372315 6 1 -0.000366585 0.000367469 -0.000390880 7 1 -0.000020604 -0.000054382 0.000021521 8 1 -0.000052665 -0.000120736 0.000028677 9 1 0.000148231 -0.000025288 -0.000098153 10 1 -0.000034281 -0.000055948 0.000036848 11 1 0.000055137 0.000067352 0.000070668 12 9 0.000014566 0.000006380 0.000000676 13 6 -0.000178896 0.000177833 -0.000067377 14 6 0.000672759 0.003602334 -0.000139297 15 1 0.001462513 -0.001221115 0.002922698 16 1 -0.003558884 -0.000615974 0.000118848 17 1 0.001440731 -0.001777946 -0.002905702 18 1 0.000078478 -0.000088320 -0.000164638 19 1 0.000119415 -0.000084383 0.000229651 20 1 0.000089867 0.000496193 0.000412412 21 1 -0.000646379 -0.001373240 0.000809493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602334 RMS 0.000970828 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 486.6213454446 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000011 -0.000050 0.000068 Rot= 1.000000 0.000010 0.000001 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) = -626.034400526 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 0.63342454D+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= 6.63D+01 1.76D+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= 4.45D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.01D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.06D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.64 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 -- -66.10962 -24.64784 -10.17190 -10.17093 -10.17071 Alpha occ. eigenvalues -- -10.16097 -10.15277 -10.15128 -5.27958 -3.64039 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16478 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71232 -0.65147 -0.62403 -0.57018 -0.51322 Alpha occ. eigenvalues -- -0.47209 -0.46868 -0.45088 -0.43868 -0.43158 Alpha occ. eigenvalues -- -0.42218 -0.41173 -0.37845 -0.37639 -0.36836 Alpha occ. eigenvalues -- -0.35923 -0.35468 -0.34038 -0.33058 -0.28892 Alpha occ. eigenvalues -- -0.28341 Alpha virt. eigenvalues -- -0.00838 0.00791 0.01411 0.01743 0.02571 Alpha virt. eigenvalues -- 0.03857 0.04267 0.04939 0.05361 0.05679 Alpha virt. eigenvalues -- 0.06874 0.07185 0.07510 0.08881 0.09009 Alpha virt. eigenvalues -- 0.09902 0.10223 0.10449 0.10904 0.12188 Alpha virt. eigenvalues -- 0.12252 0.12926 0.13104 0.13630 0.14211 Alpha virt. eigenvalues -- 0.14410 0.14954 0.15254 0.16146 0.17429 Alpha virt. eigenvalues -- 0.17601 0.18223 0.19577 0.20338 0.20791 Alpha virt. eigenvalues -- 0.21194 0.21918 0.22996 0.23768 0.24747 Alpha virt. eigenvalues -- 0.25468 0.26365 0.27785 0.28779 0.29179 Alpha virt. eigenvalues -- 0.29851 0.30386 0.31744 0.33235 0.34110 Alpha virt. eigenvalues -- 0.34243 0.34824 0.35674 0.36663 0.38200 Alpha virt. eigenvalues -- 0.38775 0.39372 0.41731 0.42023 0.43335 Alpha virt. eigenvalues -- 0.44543 0.46484 0.46960 0.47243 0.48664 Alpha virt. eigenvalues -- 0.52130 0.53050 0.53793 0.54465 0.55798 Alpha virt. eigenvalues -- 0.56759 0.57601 0.59142 0.60170 0.61161 Alpha virt. eigenvalues -- 0.62033 0.62490 0.63783 0.64146 0.65565 Alpha virt. eigenvalues -- 0.66368 0.67430 0.67806 0.70225 0.71182 Alpha virt. eigenvalues -- 0.71538 0.72974 0.73716 0.74236 0.74972 Alpha virt. eigenvalues -- 0.75281 0.75329 0.77359 0.78810 0.81055 Alpha virt. eigenvalues -- 0.82260 0.84538 0.87342 0.89122 0.90708 Alpha virt. eigenvalues -- 0.91399 0.93591 0.95356 0.96972 1.01136 Alpha virt. eigenvalues -- 1.02404 1.04578 1.05718 1.07083 1.09983 Alpha virt. eigenvalues -- 1.12112 1.14552 1.17291 1.18952 1.20855 Alpha virt. eigenvalues -- 1.23264 1.23715 1.25508 1.27671 1.29228 Alpha virt. eigenvalues -- 1.30118 1.31270 1.31611 1.34046 1.38570 Alpha virt. eigenvalues -- 1.38851 1.39733 1.39990 1.41725 1.45635 Alpha virt. eigenvalues -- 1.47308 1.48570 1.49191 1.50205 1.52305 Alpha virt. eigenvalues -- 1.58046 1.66673 1.67308 1.69710 1.70925 Alpha virt. eigenvalues -- 1.72907 1.76210 1.79981 1.81871 1.83420 Alpha virt. eigenvalues -- 1.84473 1.85707 1.86379 1.88319 1.89880 Alpha virt. eigenvalues -- 1.92663 1.94785 1.96208 1.99056 2.01810 Alpha virt. eigenvalues -- 2.04252 2.07633 2.09482 2.13622 2.14767 Alpha virt. eigenvalues -- 2.16292 2.17718 2.21146 2.22575 2.23702 Alpha virt. eigenvalues -- 2.25332 2.26128 2.26592 2.28147 2.30141 Alpha virt. eigenvalues -- 2.32173 2.33173 2.35822 2.36728 2.37985 Alpha virt. eigenvalues -- 2.40418 2.41744 2.44658 2.45028 2.47036 Alpha virt. eigenvalues -- 2.52328 2.55892 2.56901 2.61518 2.64144 Alpha virt. eigenvalues -- 2.72545 2.74279 2.74748 2.77038 2.78300 Alpha virt. eigenvalues -- 2.80626 2.81576 2.82750 2.83700 2.85146 Alpha virt. eigenvalues -- 2.86580 2.89666 2.91949 2.99958 3.02754 Alpha virt. eigenvalues -- 3.11917 3.19963 3.21982 3.23086 3.25877 Alpha virt. eigenvalues -- 3.27561 3.28619 3.32029 3.34447 3.38636 Alpha virt. eigenvalues -- 3.38839 3.41066 3.44284 3.45010 3.45767 Alpha virt. eigenvalues -- 3.49089 3.51581 3.53070 3.55014 3.55929 Alpha virt. eigenvalues -- 3.56924 3.59739 3.61075 3.62684 3.63841 Alpha virt. eigenvalues -- 3.64883 3.66615 3.68768 3.74327 3.75801 Alpha virt. eigenvalues -- 3.79397 3.81415 3.86318 3.89906 3.92671 Alpha virt. eigenvalues -- 4.19072 4.19522 4.21569 4.22552 4.23549 Alpha virt. eigenvalues -- 4.28209 4.31655 4.39741 4.41799 4.42482 Alpha virt. eigenvalues -- 4.46363 5.98025 6.39845 6.43014 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10412 9.22908 9.28034 9.46734 Alpha virt. eigenvalues -- 11.54141 11.68303 11.73867 23.85028 23.90006 Alpha virt. eigenvalues -- 23.96920 23.99370 24.01691 24.05331 66.89882 Alpha virt. eigenvalues -- 141.47712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566327 0.297757 0.093495 -0.119467 0.138731 -0.027227 2 Si 0.297757 11.496546 0.260664 -0.068368 -0.129556 -0.003112 3 C 0.093495 0.260664 5.696726 0.051695 -0.025263 0.011714 4 C -0.119467 -0.068368 0.051695 5.390023 0.110980 -0.037518 5 C 0.138731 -0.129556 -0.025263 0.110980 5.464684 0.412191 6 H -0.027227 -0.003112 0.011714 -0.037518 0.412191 0.606362 7 H -0.058434 0.025262 -0.015415 -0.033129 0.417736 -0.039819 8 H -0.000792 0.023637 -0.075542 0.468050 -0.076030 -0.008183 9 H 0.013428 0.002271 -0.018170 0.386548 -0.027727 -0.000986 10 H -0.010281 -0.015559 0.393073 -0.039228 0.015129 -0.000184 11 H -0.005417 -0.024182 0.395548 -0.029154 0.016688 -0.000180 12 F 0.034584 0.308616 0.027187 -0.020831 -0.021186 -0.000085 13 C -0.042714 0.287103 -0.027350 0.029862 -0.034035 -0.001345 14 C -0.020083 -0.043310 -0.017559 0.021552 0.033679 0.000583 15 H -0.002724 0.006681 -0.002680 -0.001684 -0.000428 0.000027 16 H 0.001411 -0.002549 0.000437 0.001059 -0.000644 -0.000002 17 H -0.002161 0.006487 0.000518 -0.004287 0.000609 0.000003 18 H -0.008948 -0.022774 -0.000589 -0.000517 0.000977 -0.000000 19 H 0.001379 -0.008240 -0.013228 -0.000765 -0.000765 0.000010 20 H 0.390907 -0.046012 -0.003184 0.014660 0.005601 -0.001842 21 H 0.397594 0.019447 -0.016190 0.021376 -0.085851 -0.011234 7 8 9 10 11 12 1 C -0.058434 -0.000792 0.013428 -0.010281 -0.005417 0.034584 2 Si 0.025262 0.023637 0.002271 -0.015559 -0.024182 0.308616 3 C -0.015415 -0.075542 -0.018170 0.393073 0.395548 0.027187 4 C -0.033129 0.468050 0.386548 -0.039228 -0.029154 -0.020831 5 C 0.417736 -0.076030 -0.027727 0.015129 0.016688 -0.021186 6 H -0.039819 -0.008183 -0.000986 -0.000184 -0.000180 -0.000085 7 H 0.592705 0.007950 -0.008207 0.000911 -0.000213 -0.000991 8 H 0.007950 0.599950 -0.039713 0.007424 -0.010809 -0.000140 9 H -0.008207 -0.039713 0.605201 -0.011727 -0.000559 -0.000026 10 H 0.000911 0.007424 -0.011727 0.561021 -0.030569 -0.002470 11 H -0.000213 -0.010809 -0.000559 -0.030569 0.572594 0.000757 12 F -0.000991 -0.000140 -0.000026 -0.002470 0.000757 9.230765 13 C -0.000002 -0.000987 -0.000669 -0.002951 0.007269 -0.063478 14 C -0.000449 -0.000224 -0.000052 0.003387 -0.006227 0.014828 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000031 0.000002 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000049 -0.000055 -0.000404 19 H 0.000005 0.000039 -0.000004 0.000085 0.000717 0.000990 20 H -0.009022 -0.000134 -0.000196 -0.000025 0.000028 -0.001225 21 H 0.007828 0.000592 -0.000094 -0.000174 -0.000105 0.000798 13 14 15 16 17 18 1 C -0.042714 -0.020083 -0.002724 0.001411 -0.002161 -0.008948 2 Si 0.287103 -0.043310 0.006681 -0.002549 0.006487 -0.022774 3 C -0.027350 -0.017559 -0.002680 0.000437 0.000518 -0.000589 4 C 0.029862 0.021552 -0.001684 0.001059 -0.004287 -0.000517 5 C -0.034035 0.033679 -0.000428 -0.000644 0.000609 0.000977 6 H -0.001345 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000002 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000987 -0.000224 -0.000040 -0.000009 0.000145 0.000008 9 H -0.000669 -0.000052 -0.000002 -0.000001 0.000031 0.000008 10 H -0.002951 0.003387 -0.000030 0.000002 0.000002 -0.000049 11 H 0.007269 -0.006227 0.000118 -0.000101 0.000873 -0.000055 12 F -0.063478 0.014828 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.910434 -0.212765 -0.056932 -0.007558 -0.063281 0.408197 14 C -0.212765 5.461267 0.426751 0.384202 0.430487 -0.037754 15 H -0.056932 0.426751 0.575501 -0.031030 -0.034851 -0.005477 16 H -0.007558 0.384202 -0.031030 0.579860 -0.031271 -0.007509 17 H -0.063281 0.430487 -0.034851 -0.031271 0.573417 0.007674 18 H 0.408197 -0.037754 -0.005477 -0.007509 0.007674 0.572352 19 H 0.393458 -0.035508 0.007520 -0.008100 -0.004790 -0.031831 20 H -0.000914 0.004182 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006356 -0.009336 0.002338 -0.000077 0.000161 0.000775 19 20 21 1 C 0.001379 0.390907 0.397594 2 Si -0.008240 -0.046012 0.019447 3 C -0.013228 -0.003184 -0.016190 4 C -0.000765 0.014660 0.021376 5 C -0.000765 0.005601 -0.085851 6 H 0.000010 -0.001842 -0.011234 7 H 0.000005 -0.009022 0.007828 8 H 0.000039 -0.000134 0.000592 9 H -0.000004 -0.000196 -0.000094 10 H 0.000085 -0.000025 -0.000174 11 H 0.000717 0.000028 -0.000105 12 F 0.000990 -0.001225 0.000798 13 C 0.393458 -0.000914 0.006356 14 C -0.035508 0.004182 -0.009336 15 H 0.007520 -0.000064 0.002338 16 H -0.008100 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031831 0.000080 0.000775 19 H 0.571089 -0.000090 -0.000058 20 H -0.000090 0.559590 -0.031294 21 H -0.000058 -0.031294 0.580930 Mulliken charges: 1 1 C -0.637367 2 Si 1.629190 3 C -0.715886 4 C -0.140855 5 C -0.215522 6 H 0.100829 7 H 0.113262 8 H 0.104809 9 H 0.100645 10 H 0.132215 11 H 0.112979 12 F -0.507438 13 C -0.527699 14 C -0.397651 15 H 0.117054 16 H 0.122035 17 H 0.120293 18 H 0.125828 19 H 0.128087 20 H 0.118972 21 H 0.116220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402175 2 Si 1.629190 3 C -0.470691 4 C 0.064598 5 C -0.001431 12 F -0.507438 13 C -0.273784 14 C -0.038269 APT charges: 1 1 C -0.291531 2 Si 1.590239 3 C -0.294270 4 C 0.117905 5 C 0.117121 6 H -0.057742 7 H -0.039842 8 H -0.043291 9 H -0.055003 10 H -0.014409 11 H -0.002214 12 F -0.713939 13 C -0.273384 14 C 0.085101 15 H -0.014394 16 H -0.033106 17 H -0.014724 18 H -0.021412 19 H -0.022418 20 H -0.010557 21 H -0.008129 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310217 2 Si 1.590239 3 C -0.310893 4 C 0.019610 5 C 0.019537 12 F -0.713939 13 C -0.317213 14 C 0.022877 Electronic spatial extent (au): = 1261.0825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1647 Y= -1.8865 Z= 0.2162 Tot= 1.9060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2512 YY= -63.3031 ZZ= -57.1485 XY= 0.9104 XZ= -0.1737 YZ= 0.5781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6497 YY= -4.4022 ZZ= 1.7525 XY= 0.9104 XZ= -0.1737 YZ= 0.5781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6607 YYY= 2.6083 ZZZ= -2.0525 XYY= 1.7451 XXY= 7.1313 XXZ= -1.6500 XZZ= -2.3398 YZZ= 6.5764 YYZ= 1.9184 XYZ= -1.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4733 YYYY= -476.9511 ZZZZ= -332.7441 XXXY= -3.0439 XXXZ= -3.1039 YYYX= -1.3085 YYYZ= 0.1946 ZZZX= 0.9217 ZZZY= -3.3878 XXYY= -232.4939 XXZZ= -211.0448 YYZZ= -123.7764 XXYZ= -2.4348 YYXZ= 1.2704 ZZXY= -1.2934 N-N= 4.866213454446D+02 E-N=-2.449555068228D+03 KE= 6.240502015044D+02 Exact polarizability: 102.746 -1.246 85.358 0.212 1.005 86.804 Approx polarizability: 131.128 -1.852 123.745 0.036 -0.028 123.964 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 -0.000003782 0.000007643 0.000000081 2 14 0.000009972 -0.000105507 -0.000020232 3 6 -0.001298470 -0.002694638 0.004479231 4 6 0.001388377 -0.000020660 -0.000956380 5 6 0.000325351 0.000141237 0.000059387 6 1 -0.000133123 0.000147173 -0.000144890 7 1 -0.000176085 -0.000289186 0.000080968 8 1 -0.000061823 -0.000207310 0.000022250 9 1 -0.001377009 0.000250559 0.000927032 10 1 0.002619904 0.004215819 -0.002951082 11 1 -0.001298643 -0.001466312 -0.001513610 12 9 0.000012416 0.000028317 -0.000004646 13 6 0.000047751 -0.000042183 0.000034911 14 6 0.000010207 0.000076978 -0.000039467 15 1 0.000041684 -0.000036071 0.000081272 16 1 -0.000072044 -0.000013031 -0.000000065 17 1 0.000023571 -0.000027851 -0.000048787 18 1 -0.000022371 0.000019525 0.000038819 19 1 -0.000032357 0.000025521 -0.000058546 20 1 0.000002911 0.000000974 0.000007810 21 1 -0.000006438 -0.000010997 0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479231 RMS 0.001087850 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 486.5375611495 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000011 0.000050 -0.000068 Rot= 1.000000 -0.000010 -0.000001 -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) = -626.034402318 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 0.62533455D+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= 6.63D+01 1.74D+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= 4.47D+00 2.63D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.12D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.04D-13 5.35D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.77 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 -- -66.10967 -24.64780 -10.17157 -10.17079 -10.17078 Alpha occ. eigenvalues -- -10.16103 -10.15382 -10.15279 -5.27963 -3.64043 Alpha occ. eigenvalues -- -3.63691 -3.63623 -1.16473 -0.80770 -0.76291 Alpha occ. eigenvalues -- -0.71167 -0.65103 -0.62384 -0.56989 -0.51291 Alpha occ. eigenvalues -- -0.47223 -0.46853 -0.45082 -0.43870 -0.43107 Alpha occ. eigenvalues -- -0.42214 -0.41133 -0.37843 -0.37612 -0.36786 Alpha occ. eigenvalues -- -0.35920 -0.35476 -0.34038 -0.33030 -0.28899 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00847 0.00790 0.01417 0.01727 0.02546 Alpha virt. eigenvalues -- 0.03854 0.04251 0.04939 0.05361 0.05656 Alpha virt. eigenvalues -- 0.06875 0.07177 0.07507 0.08856 0.09004 Alpha virt. eigenvalues -- 0.09882 0.10222 0.10444 0.10892 0.12175 Alpha virt. eigenvalues -- 0.12247 0.12924 0.13107 0.13628 0.14208 Alpha virt. eigenvalues -- 0.14370 0.14928 0.15256 0.16145 0.17418 Alpha virt. eigenvalues -- 0.17591 0.18207 0.19552 0.20331 0.20764 Alpha virt. eigenvalues -- 0.21171 0.21914 0.22963 0.23763 0.24730 Alpha virt. eigenvalues -- 0.25459 0.26344 0.27770 0.28751 0.29140 Alpha virt. eigenvalues -- 0.29795 0.30370 0.31738 0.33177 0.34117 Alpha virt. eigenvalues -- 0.34235 0.34815 0.35657 0.36656 0.38194 Alpha virt. eigenvalues -- 0.38777 0.39359 0.41734 0.42022 0.43339 Alpha virt. eigenvalues -- 0.44591 0.46487 0.46942 0.47241 0.48658 Alpha virt. eigenvalues -- 0.52107 0.53029 0.53810 0.54482 0.55807 Alpha virt. eigenvalues -- 0.56759 0.57605 0.59129 0.60152 0.61173 Alpha virt. eigenvalues -- 0.61996 0.62499 0.63741 0.63993 0.65521 Alpha virt. eigenvalues -- 0.66377 0.67362 0.67754 0.70146 0.71173 Alpha virt. eigenvalues -- 0.71508 0.72954 0.73667 0.74179 0.74869 Alpha virt. eigenvalues -- 0.75008 0.75313 0.77346 0.78778 0.80989 Alpha virt. eigenvalues -- 0.82273 0.84579 0.87346 0.89127 0.90703 Alpha virt. eigenvalues -- 0.91388 0.93594 0.95336 0.96941 1.01118 Alpha virt. eigenvalues -- 1.02387 1.04572 1.05720 1.07071 1.09982 Alpha virt. eigenvalues -- 1.12127 1.14521 1.17275 1.18966 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23726 1.25509 1.27677 1.29227 Alpha virt. eigenvalues -- 1.30093 1.31245 1.31627 1.34060 1.38597 Alpha virt. eigenvalues -- 1.38817 1.39748 1.39981 1.41716 1.45644 Alpha virt. eigenvalues -- 1.47301 1.48586 1.49188 1.50192 1.52299 Alpha virt. eigenvalues -- 1.58013 1.66650 1.67325 1.69308 1.70804 Alpha virt. eigenvalues -- 1.72888 1.76212 1.79893 1.81802 1.83233 Alpha virt. eigenvalues -- 1.84335 1.85570 1.86118 1.88292 1.89843 Alpha virt. eigenvalues -- 1.92587 1.94716 1.96205 1.98961 2.01738 Alpha virt. eigenvalues -- 2.04170 2.07647 2.09429 2.13517 2.14757 Alpha virt. eigenvalues -- 2.16145 2.17637 2.21106 2.21830 2.23618 Alpha virt. eigenvalues -- 2.25066 2.25979 2.26517 2.28114 2.30258 Alpha virt. eigenvalues -- 2.32114 2.32873 2.35705 2.35877 2.37893 Alpha virt. eigenvalues -- 2.40300 2.41722 2.44400 2.44851 2.46892 Alpha virt. eigenvalues -- 2.52183 2.55761 2.56809 2.61206 2.64103 Alpha virt. eigenvalues -- 2.72546 2.74190 2.74769 2.77014 2.78326 Alpha virt. eigenvalues -- 2.80579 2.81594 2.82782 2.83634 2.85109 Alpha virt. eigenvalues -- 2.86567 2.89605 2.91861 2.99932 3.02737 Alpha virt. eigenvalues -- 3.11916 3.20032 3.21991 3.23070 3.25807 Alpha virt. eigenvalues -- 3.27586 3.28643 3.32004 3.34308 3.38585 Alpha virt. eigenvalues -- 3.38823 3.41021 3.44238 3.45031 3.45851 Alpha virt. eigenvalues -- 3.49160 3.51516 3.53055 3.55044 3.55838 Alpha virt. eigenvalues -- 3.56977 3.59730 3.61073 3.62651 3.63846 Alpha virt. eigenvalues -- 3.64839 3.66586 3.68739 3.74384 3.75899 Alpha virt. eigenvalues -- 3.79453 3.81558 3.86283 3.89744 3.92596 Alpha virt. eigenvalues -- 4.18445 4.19513 4.20942 4.22485 4.23293 Alpha virt. eigenvalues -- 4.27597 4.31138 4.39573 4.41827 4.42415 Alpha virt. eigenvalues -- 4.46234 5.98001 6.39847 6.43017 6.48871 Alpha virt. eigenvalues -- 9.10150 9.10416 9.22895 9.28029 9.46734 Alpha virt. eigenvalues -- 11.54151 11.68304 11.73871 23.84848 23.89918 Alpha virt. eigenvalues -- 23.96315 23.98929 24.01585 24.05043 66.89882 Alpha virt. eigenvalues -- 141.47702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565179 0.298294 0.092674 -0.119787 0.139689 -0.027203 2 Si 0.298294 11.496085 0.256696 -0.066127 -0.131162 -0.003189 3 C 0.092674 0.256696 5.723429 0.040991 -0.021549 0.011755 4 C -0.119787 -0.066127 0.040991 5.396030 0.109032 -0.037259 5 C 0.139689 -0.131162 -0.021549 0.109032 5.464283 0.412088 6 H -0.027203 -0.003189 0.011755 -0.037259 0.412088 0.606354 7 H -0.058454 0.025357 -0.015685 -0.032738 0.417701 -0.039893 8 H -0.000765 0.023597 -0.076115 0.468768 -0.076263 -0.008184 9 H 0.013318 0.002123 -0.017821 0.386663 -0.027193 -0.000994 10 H -0.009978 -0.016784 0.392202 -0.040845 0.015519 -0.000182 11 H -0.005408 -0.024366 0.394216 -0.029579 0.016701 -0.000181 12 F 0.034312 0.308812 0.027758 -0.021167 -0.020997 -0.000086 13 C -0.042843 0.287697 -0.028050 0.030077 -0.034175 -0.001342 14 C -0.020010 -0.043552 -0.017452 0.021519 0.033748 0.000583 15 H -0.002741 0.006719 -0.002720 -0.001668 -0.000431 0.000027 16 H 0.001402 -0.002515 0.000428 0.001056 -0.000641 -0.000002 17 H -0.002144 0.006437 0.000576 -0.004278 0.000590 0.000003 18 H -0.008903 -0.022850 -0.000536 -0.000528 0.000964 -0.000000 19 H 0.001390 -0.008294 -0.013309 -0.000705 -0.000783 0.000011 20 H 0.391034 -0.046059 -0.003176 0.014639 0.005552 -0.001847 21 H 0.397582 0.019648 -0.016330 0.021299 -0.085796 -0.011240 7 8 9 10 11 12 1 C -0.058454 -0.000765 0.013318 -0.009978 -0.005408 0.034312 2 Si 0.025357 0.023597 0.002123 -0.016784 -0.024366 0.308812 3 C -0.015685 -0.076115 -0.017821 0.392202 0.394216 0.027758 4 C -0.032738 0.468768 0.386663 -0.040845 -0.029579 -0.021167 5 C 0.417701 -0.076263 -0.027193 0.015519 0.016701 -0.020997 6 H -0.039893 -0.008184 -0.000994 -0.000182 -0.000181 -0.000086 7 H 0.592517 0.007950 -0.008212 0.000934 -0.000211 -0.000997 8 H 0.007950 0.600176 -0.039921 0.007401 -0.010775 -0.000141 9 H -0.008212 -0.039921 0.604565 -0.011776 -0.000585 -0.000024 10 H 0.000934 0.007401 -0.011776 0.561843 -0.029737 -0.002400 11 H -0.000211 -0.010775 -0.000585 -0.029737 0.572381 0.000768 12 F -0.000997 -0.000141 -0.000024 -0.002400 0.000768 9.230691 13 C 0.000006 -0.000982 -0.000651 -0.003092 0.007404 -0.063646 14 C -0.000450 -0.000197 -0.000063 0.003404 -0.006362 0.014836 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000030 -0.000002 0.000880 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000052 -0.000055 -0.000390 19 H 0.000005 0.000038 -0.000004 0.000090 0.000712 0.000984 20 H -0.009012 -0.000133 -0.000195 -0.000031 0.000028 -0.001217 21 H 0.007832 0.000602 -0.000095 -0.000170 -0.000107 0.000805 13 14 15 16 17 18 1 C -0.042843 -0.020010 -0.002741 0.001402 -0.002144 -0.008903 2 Si 0.287697 -0.043552 0.006719 -0.002515 0.006437 -0.022850 3 C -0.028050 -0.017452 -0.002720 0.000428 0.000576 -0.000536 4 C 0.030077 0.021519 -0.001668 0.001056 -0.004278 -0.000528 5 C -0.034175 0.033748 -0.000431 -0.000641 0.000590 0.000964 6 H -0.001342 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.000982 -0.000197 -0.000041 -0.000009 0.000144 0.000008 9 H -0.000651 -0.000063 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003092 0.003404 -0.000029 0.000002 -0.000002 -0.000052 11 H 0.007404 -0.006362 0.000119 -0.000100 0.000880 -0.000055 12 F -0.063646 0.014836 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.911098 -0.213244 -0.056955 -0.007590 -0.063249 0.408177 14 C -0.213244 5.461987 0.426732 0.384173 0.430407 -0.037768 15 H -0.056955 0.426732 0.575527 -0.031024 -0.034846 -0.005478 16 H -0.007590 0.384173 -0.031024 0.579866 -0.031267 -0.007509 17 H -0.063249 0.430407 -0.034846 -0.031267 0.573415 0.007672 18 H 0.408177 -0.037768 -0.005478 -0.007509 0.007672 0.572319 19 H 0.393560 -0.035531 0.007518 -0.008098 -0.004789 -0.031808 20 H -0.000878 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006354 -0.009345 0.002337 -0.000077 0.000161 0.000771 19 20 21 1 C 0.001390 0.391034 0.397582 2 Si -0.008294 -0.046059 0.019648 3 C -0.013309 -0.003176 -0.016330 4 C -0.000705 0.014639 0.021299 5 C -0.000783 0.005552 -0.085796 6 H 0.000011 -0.001847 -0.011240 7 H 0.000005 -0.009012 0.007832 8 H 0.000038 -0.000133 0.000602 9 H -0.000004 -0.000195 -0.000095 10 H 0.000090 -0.000031 -0.000170 11 H 0.000712 0.000028 -0.000107 12 F 0.000984 -0.001217 0.000805 13 C 0.393560 -0.000878 0.006354 14 C -0.035531 0.004168 -0.009345 15 H 0.007518 -0.000064 0.002337 16 H -0.008098 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000161 18 H -0.031808 0.000079 0.000771 19 H 0.571011 -0.000090 -0.000058 20 H -0.000090 0.559564 -0.031308 21 H -0.000058 -0.031308 0.580920 Mulliken charges: 1 1 C -0.636638 2 Si 1.633433 3 C -0.727983 4 C -0.135396 5 C -0.216875 6 H 0.100782 7 H 0.113328 8 H 0.104842 9 H 0.100829 10 H 0.133684 11 H 0.114258 12 F -0.507650 13 C -0.527675 14 C -0.397583 15 H 0.117067 16 H 0.122061 17 H 0.120316 18 H 0.125871 19 H 0.128151 20 H 0.118965 21 H 0.116214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401459 2 Si 1.633433 3 C -0.480042 4 C 0.070274 5 C -0.002765 12 F -0.507650 13 C -0.273654 14 C -0.038139 APT charges: 1 1 C -0.291332 2 Si 1.589844 3 C -0.287126 4 C 0.114088 5 C 0.116570 6 H -0.057553 7 H -0.039452 8 H -0.043241 9 H -0.052915 10 H -0.018254 11 H -0.004415 12 F -0.713296 13 C -0.273332 14 C 0.085305 15 H -0.014456 16 H -0.033164 17 H -0.014716 18 H -0.021438 19 H -0.022437 20 H -0.010531 21 H -0.008149 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310013 2 Si 1.589844 3 C -0.309795 4 C 0.017932 5 C 0.019565 12 F -0.713296 13 C -0.317207 14 C 0.022969 Electronic spatial extent (au): = 1261.2841 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1586 Y= -1.8932 Z= 0.2233 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2331 YY= -63.3115 ZZ= -57.1883 XY= 0.8967 XZ= -0.1720 YZ= 0.5886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6779 YY= -4.4005 ZZ= 1.7226 XY= 0.8967 XZ= -0.1720 YZ= 0.5886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5626 YYY= 2.5720 ZZZ= -1.8529 XYY= 1.7708 XXY= 7.0855 XXZ= -1.6272 XZZ= -2.3528 YZZ= 6.5578 YYZ= 1.9382 XYZ= -1.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0165 YYYY= -477.1024 ZZZZ= -333.5892 XXXY= -3.3038 XXXZ= -3.0737 YYYX= -1.4838 YYYZ= 0.2820 ZZZX= 1.0706 ZZZY= -3.3059 XXYY= -232.4334 XXZZ= -211.1081 YYZZ= -123.8648 XXYZ= -2.3842 YYXZ= 1.2623 ZZXY= -1.3160 N-N= 4.865375611495D+02 E-N=-2.449369100975D+03 KE= 6.240251400568D+02 Exact polarizability: 102.755 -1.112 85.523 0.210 0.904 87.039 Approx polarizability: 131.199 -1.631 124.067 0.052 -0.158 124.245 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 0.000004027 -0.000010568 0.000000772 2 14 -0.000010181 0.000107674 0.000021726 3 6 0.001192819 0.002506664 -0.004293366 4 6 -0.001411982 0.000029559 0.000968918 5 6 -0.000325949 -0.000142912 -0.000059676 6 1 0.000133479 -0.000150221 0.000143968 7 1 0.000176706 0.000289048 -0.000079520 8 1 0.000061219 0.000207253 -0.000025929 9 1 0.001399771 -0.000252743 -0.000944211 10 1 -0.002486735 -0.003993664 0.002801702 11 1 0.001271606 0.001439106 0.001481141 12 9 -0.000012290 -0.000028231 0.000009814 13 6 -0.000047494 0.000042157 -0.000034059 14 6 -0.000010406 -0.000077126 0.000037554 15 1 -0.000041610 0.000034120 -0.000083789 16 1 0.000071975 0.000012909 -0.000002124 17 1 -0.000023671 0.000029331 0.000045839 18 1 0.000022634 -0.000021033 -0.000036731 19 1 0.000032321 -0.000023655 0.000060279 20 1 -0.000002803 -0.000004985 -0.000005565 21 1 0.000006564 0.000007316 -0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293366 RMS 0.001040941 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 486.5786199401 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000004 -0.000008 -0.000088 Rot= 1.000000 0.000009 0.000015 -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) = -626.034400767 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62953206D+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= 6.63D+01 1.74D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 5.09D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.17D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10964 -24.64782 -10.17173 -10.17086 -10.17077 Alpha occ. eigenvalues -- -10.16099 -10.15281 -10.15254 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76292 Alpha occ. eigenvalues -- -0.71198 -0.65125 -0.62394 -0.57003 -0.51306 Alpha occ. eigenvalues -- -0.47218 -0.46865 -0.45069 -0.43877 -0.43133 Alpha occ. eigenvalues -- -0.42215 -0.41152 -0.37844 -0.37628 -0.36811 Alpha occ. eigenvalues -- -0.35917 -0.35472 -0.34038 -0.33044 -0.28895 Alpha occ. eigenvalues -- -0.28348 Alpha virt. eigenvalues -- -0.00842 0.00789 0.01415 0.01734 0.02561 Alpha virt. eigenvalues -- 0.03857 0.04259 0.04935 0.05359 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07509 0.08869 0.09006 Alpha virt. eigenvalues -- 0.09891 0.10225 0.10439 0.10901 0.12177 Alpha virt. eigenvalues -- 0.12252 0.12932 0.13107 0.13628 0.14205 Alpha virt. eigenvalues -- 0.14392 0.14947 0.15259 0.16147 0.17428 Alpha virt. eigenvalues -- 0.17575 0.18199 0.19567 0.20348 0.20784 Alpha virt. eigenvalues -- 0.21175 0.21918 0.22974 0.23773 0.24738 Alpha virt. eigenvalues -- 0.25462 0.26353 0.27778 0.28763 0.29158 Alpha virt. eigenvalues -- 0.29827 0.30376 0.31750 0.33208 0.34115 Alpha virt. eigenvalues -- 0.34228 0.34821 0.35673 0.36656 0.38197 Alpha virt. eigenvalues -- 0.38765 0.39366 0.41734 0.42022 0.43340 Alpha virt. eigenvalues -- 0.44565 0.46481 0.46956 0.47243 0.48665 Alpha virt. eigenvalues -- 0.52121 0.53009 0.53803 0.54491 0.55805 Alpha virt. eigenvalues -- 0.56771 0.57613 0.59107 0.60156 0.61182 Alpha virt. eigenvalues -- 0.62006 0.62517 0.63748 0.64063 0.65536 Alpha virt. eigenvalues -- 0.66369 0.67404 0.67765 0.70206 0.71179 Alpha virt. eigenvalues -- 0.71534 0.72948 0.73690 0.74221 0.74949 Alpha virt. eigenvalues -- 0.75098 0.75315 0.77372 0.78777 0.81030 Alpha virt. eigenvalues -- 0.82262 0.84567 0.87345 0.89118 0.90687 Alpha virt. eigenvalues -- 0.91414 0.93590 0.95340 0.96961 1.01128 Alpha virt. eigenvalues -- 1.02396 1.04569 1.05743 1.07068 1.09985 Alpha virt. eigenvalues -- 1.12118 1.14537 1.17267 1.18957 1.20859 Alpha virt. eigenvalues -- 1.23247 1.23717 1.25540 1.27675 1.29215 Alpha virt. eigenvalues -- 1.30104 1.31265 1.31610 1.34057 1.38586 Alpha virt. eigenvalues -- 1.38834 1.39742 1.39975 1.41726 1.45635 Alpha virt. eigenvalues -- 1.47307 1.48578 1.49187 1.50204 1.52296 Alpha virt. eigenvalues -- 1.58030 1.66695 1.67298 1.69513 1.70861 Alpha virt. eigenvalues -- 1.72891 1.76207 1.79948 1.81848 1.83315 Alpha virt. eigenvalues -- 1.84387 1.85628 1.86237 1.88312 1.89854 Alpha virt. eigenvalues -- 1.92667 1.94751 1.96219 1.98932 2.01765 Alpha virt. eigenvalues -- 2.04241 2.07606 2.09463 2.13686 2.14662 Alpha virt. eigenvalues -- 2.16236 2.17641 2.21177 2.22209 2.23699 Alpha virt. eigenvalues -- 2.25237 2.25992 2.26503 2.28064 2.30188 Alpha virt. eigenvalues -- 2.32149 2.33060 2.35806 2.36310 2.37952 Alpha virt. eigenvalues -- 2.40354 2.41738 2.44571 2.44960 2.46827 Alpha virt. eigenvalues -- 2.52242 2.55818 2.56861 2.61361 2.64157 Alpha virt. eigenvalues -- 2.72543 2.74207 2.74770 2.77046 2.78322 Alpha virt. eigenvalues -- 2.80629 2.81593 2.82763 2.83639 2.85099 Alpha virt. eigenvalues -- 2.86579 2.89643 2.91929 2.99922 3.02753 Alpha virt. eigenvalues -- 3.11918 3.19912 3.22057 3.23080 3.25817 Alpha virt. eigenvalues -- 3.27577 3.28618 3.32080 3.34372 3.38631 Alpha virt. eigenvalues -- 3.38808 3.41041 3.44234 3.45043 3.45815 Alpha virt. eigenvalues -- 3.49145 3.51528 3.53075 3.55027 3.55879 Alpha virt. eigenvalues -- 3.56950 3.59733 3.61071 3.62676 3.63829 Alpha virt. eigenvalues -- 3.64850 3.66593 3.68766 3.74356 3.75845 Alpha virt. eigenvalues -- 3.79434 3.81481 3.86309 3.89826 3.92618 Alpha virt. eigenvalues -- 4.18886 4.19465 4.21210 4.22494 4.23466 Alpha virt. eigenvalues -- 4.27880 4.31315 4.39666 4.41826 4.42451 Alpha virt. eigenvalues -- 4.46294 5.98014 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10150 9.10413 9.22902 9.28030 9.46734 Alpha virt. eigenvalues -- 11.54146 11.68303 11.73868 23.84948 23.89977 Alpha virt. eigenvalues -- 23.96671 23.99094 24.01640 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565575 0.298139 0.092834 -0.119241 0.139083 -0.027257 2 Si 0.298139 11.496582 0.258689 -0.067633 -0.130382 -0.003134 3 C 0.092834 0.258689 5.710389 0.046462 -0.023523 0.011710 4 C -0.119241 -0.067633 0.046462 5.392670 0.110330 -0.037364 5 C 0.139083 -0.130382 -0.023523 0.110330 5.464327 0.412170 6 H -0.027257 -0.003134 0.011710 -0.037364 0.412170 0.606345 7 H -0.058427 0.025315 -0.015532 -0.032974 0.417714 -0.039855 8 H -0.000777 0.023634 -0.075840 0.468392 -0.076143 -0.008183 9 H 0.013384 0.002175 -0.017957 0.386579 -0.027459 -0.000991 10 H -0.010122 -0.016136 0.392693 -0.040122 0.015335 -0.000183 11 H -0.005429 -0.024325 0.394803 -0.029270 0.016694 -0.000180 12 F 0.034418 0.308711 0.027485 -0.020983 -0.021108 -0.000085 13 C -0.042577 0.287752 -0.027920 0.029889 -0.034057 -0.001343 14 C -0.020009 -0.043813 -0.017545 0.021709 0.033708 0.000583 15 H -0.002801 0.006729 -0.002761 -0.001671 -0.000399 0.000027 16 H 0.001394 -0.002536 0.000446 0.001055 -0.000640 -0.000002 17 H -0.002074 0.006459 0.000562 -0.004281 0.000570 0.000003 18 H -0.008806 -0.022758 -0.000449 -0.000596 0.001016 -0.000000 19 H 0.001327 -0.008250 -0.013434 -0.000667 -0.000824 0.000010 20 H 0.390959 -0.046071 -0.003191 0.014668 0.005586 -0.001846 21 H 0.397609 0.019623 -0.016206 0.021260 -0.085872 -0.011234 7 8 9 10 11 12 1 C -0.058427 -0.000777 0.013384 -0.010122 -0.005429 0.034418 2 Si 0.025315 0.023634 0.002175 -0.016136 -0.024325 0.308711 3 C -0.015532 -0.075840 -0.017957 0.392693 0.394803 0.027485 4 C -0.032974 0.468392 0.386579 -0.040122 -0.029270 -0.020983 5 C 0.417714 -0.076143 -0.027459 0.015335 0.016694 -0.021108 6 H -0.039855 -0.008183 -0.000991 -0.000183 -0.000180 -0.000085 7 H 0.592612 0.007950 -0.008209 0.000922 -0.000212 -0.000992 8 H 0.007950 0.600081 -0.039821 0.007414 -0.010790 -0.000141 9 H -0.008209 -0.039821 0.604892 -0.011752 -0.000573 -0.000025 10 H 0.000922 0.007414 -0.011752 0.561402 -0.030146 -0.002434 11 H -0.000212 -0.010790 -0.000573 -0.030146 0.572467 0.000761 12 F -0.000992 -0.000141 -0.000025 -0.002434 0.000761 9.230742 13 C 0.000001 -0.000980 -0.000660 -0.003042 0.007381 -0.063550 14 C -0.000451 -0.000218 -0.000056 0.003387 -0.006286 0.014832 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000119 -0.000054 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000001 0.000874 -0.000045 18 H 0.000010 0.000008 0.000009 -0.000051 -0.000057 -0.000395 19 H 0.000005 0.000038 -0.000004 0.000086 0.000714 0.000984 20 H -0.009018 -0.000133 -0.000195 -0.000028 0.000028 -0.001222 21 H 0.007830 0.000598 -0.000095 -0.000172 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042577 -0.020009 -0.002801 0.001394 -0.002074 -0.008806 2 Si 0.287752 -0.043813 0.006729 -0.002536 0.006459 -0.022758 3 C -0.027920 -0.017545 -0.002761 0.000446 0.000562 -0.000449 4 C 0.029889 0.021709 -0.001671 0.001055 -0.004281 -0.000596 5 C -0.034057 0.033708 -0.000399 -0.000640 0.000570 0.001016 6 H -0.001343 0.000583 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000451 0.000005 0.000000 0.000007 0.000010 8 H -0.000980 -0.000218 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000056 -0.000002 -0.000001 0.000031 0.000009 10 H -0.003042 0.003387 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007381 -0.006286 0.000119 -0.000101 0.000874 -0.000057 12 F -0.063550 0.014832 -0.000054 -0.000153 -0.000045 -0.000395 13 C 5.910431 -0.213005 -0.057058 -0.007568 -0.063153 0.407989 14 C -0.213005 5.461916 0.426612 0.384164 0.430556 -0.037076 15 H -0.057058 0.426612 0.575874 -0.030994 -0.034848 -0.005475 16 H -0.007568 0.384164 -0.030994 0.579868 -0.031298 -0.007496 17 H -0.063153 0.430556 -0.034848 -0.031298 0.573070 0.007683 18 H 0.407989 -0.037076 -0.005475 -0.007496 0.007683 0.571557 19 H 0.393663 -0.036224 0.007509 -0.008111 -0.004793 -0.031817 20 H -0.000896 0.004184 -0.000063 -0.000002 -0.000018 0.000080 21 H 0.006317 -0.009361 0.002351 -0.000077 0.000160 0.000775 19 20 21 1 C 0.001327 0.390959 0.397609 2 Si -0.008250 -0.046071 0.019623 3 C -0.013434 -0.003191 -0.016206 4 C -0.000667 0.014668 0.021260 5 C -0.000824 0.005586 -0.085872 6 H 0.000010 -0.001846 -0.011234 7 H 0.000005 -0.009018 0.007830 8 H 0.000038 -0.000133 0.000598 9 H -0.000004 -0.000195 -0.000095 10 H 0.000086 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000984 -0.001222 0.000804 13 C 0.393663 -0.000896 0.006317 14 C -0.036224 0.004184 -0.009361 15 H 0.007509 -0.000063 0.002351 16 H -0.008111 -0.000002 -0.000077 17 H -0.004793 -0.000018 0.000160 18 H -0.031817 0.000080 0.000775 19 H 0.571863 -0.000090 -0.000056 20 H -0.000090 0.559585 -0.031299 21 H -0.000056 -0.031299 0.580935 Mulliken charges: 1 1 C -0.637202 2 Si 1.631230 3 C -0.721716 4 C -0.138210 5 C -0.216126 6 H 0.100810 7 H 0.113298 8 H 0.104818 9 H 0.100729 10 H 0.132977 11 H 0.113634 12 F -0.507550 13 C -0.527612 14 C -0.397608 15 H 0.116967 16 H 0.122057 17 H 0.120393 18 H 0.125849 19 H 0.128067 20 H 0.118981 21 H 0.116213 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402008 2 Si 1.631230 3 C -0.475105 4 C 0.067338 5 C -0.002018 12 F -0.507550 13 C -0.273697 14 C -0.038191 APT charges: 1 1 C -0.291525 2 Si 1.590032 3 C -0.290586 4 C 0.116012 5 C 0.116803 6 H -0.057668 7 H -0.039656 8 H -0.043269 9 H -0.053933 10 H -0.016246 11 H -0.003363 12 F -0.713606 13 C -0.273396 14 C 0.085255 15 H -0.014926 16 H -0.033150 17 H -0.014247 18 H -0.019921 19 H -0.023906 20 H -0.010610 21 H -0.008094 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310229 2 Si 1.590032 3 C -0.310195 4 C 0.018810 5 C 0.019479 12 F -0.713606 13 C -0.317223 14 C 0.022932 Electronic spatial extent (au): = 1261.1858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1614 Y= -1.8895 Z= 0.2226 Tot= 1.9094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2425 YY= -63.3067 ZZ= -57.1693 XY= 0.9030 XZ= -0.1798 YZ= 0.5903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6637 YY= -4.4005 ZZ= 1.7369 XY= 0.9030 XZ= -0.1798 YZ= 0.5903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6071 YYY= 2.5910 ZZZ= -1.9320 XYY= 1.7561 XXY= 7.1102 XXZ= -1.6206 XZZ= -2.3432 YZZ= 6.5705 YYZ= 1.9254 XYZ= -1.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2570 YYYY= -477.0021 ZZZZ= -333.1823 XXXY= -3.1842 XXXZ= -3.2084 YYYX= -1.3995 YYYZ= 0.3386 ZZZX= 0.8969 ZZZY= -3.2765 XXYY= -232.4575 XXZZ= -211.0861 YYZZ= -123.8260 XXYZ= -2.3503 YYXZ= 1.2598 ZZXY= -1.3139 N-N= 4.865786199401D+02 E-N=-2.449460263262D+03 KE= 6.240374392526D+02 Exact polarizability: 102.758 -1.172 85.426 0.328 0.856 86.933 Approx polarizability: 131.175 -1.732 123.883 0.220 -0.250 124.123 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 -0.000015195 -0.000009839 0.000101201 2 14 -0.000007367 -0.000010825 -0.000143624 3 6 -0.000005478 -0.000007737 0.000050695 4 6 -0.000027129 0.000002501 0.000012214 5 6 -0.000001134 0.000003004 -0.000009221 6 1 0.000004622 -0.000006135 0.000006516 7 1 -0.000001734 -0.000001053 0.000001417 8 1 0.000002018 0.000004954 -0.000002203 9 1 0.000026117 -0.000003410 -0.000015586 10 1 0.000010971 0.000023036 -0.000011938 11 1 -0.000018288 -0.000012313 -0.000017262 12 9 0.000002222 0.000001435 0.000020223 13 6 -0.000086843 -0.000624834 -0.006609444 14 6 0.000008048 0.000140599 0.002059028 15 1 -0.000588477 0.000493730 -0.001123118 16 1 0.000049180 0.000013275 0.000056017 17 1 0.000529937 -0.000647336 -0.001014932 18 1 -0.001889781 0.002094300 0.003362742 19 1 0.001980521 -0.001463923 0.003358026 20 1 -0.000005663 -0.000052923 -0.000041519 21 1 0.000033453 0.000063495 -0.000039231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609444 RMS 0.001185802 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 486.5802615073 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000004 0.000008 0.000088 Rot= 1.000000 -0.000009 -0.000015 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) = -626.034400815 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62994816D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.02D-13 5.24D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64782 -10.17174 -10.17085 -10.17073 Alpha occ. eigenvalues -- -10.16100 -10.15275 -10.15257 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16476 -0.80770 -0.76293 Alpha occ. eigenvalues -- -0.71199 -0.65125 -0.62396 -0.57003 -0.51307 Alpha occ. eigenvalues -- -0.47213 -0.46856 -0.45102 -0.43859 -0.43131 Alpha occ. eigenvalues -- -0.42216 -0.41154 -0.37843 -0.37627 -0.36815 Alpha occ. eigenvalues -- -0.35919 -0.35472 -0.34038 -0.33045 -0.28896 Alpha occ. eigenvalues -- -0.28346 Alpha virt. eigenvalues -- -0.00843 0.00791 0.01414 0.01737 0.02557 Alpha virt. eigenvalues -- 0.03854 0.04259 0.04943 0.05363 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07181 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09892 0.10220 0.10454 0.10895 0.12182 Alpha virt. eigenvalues -- 0.12250 0.12917 0.13104 0.13630 0.14213 Alpha virt. eigenvalues -- 0.14390 0.14934 0.15251 0.16143 0.17412 Alpha virt. eigenvalues -- 0.17624 0.18232 0.19564 0.20322 0.20772 Alpha virt. eigenvalues -- 0.21190 0.21913 0.22984 0.23760 0.24739 Alpha virt. eigenvalues -- 0.25463 0.26357 0.27778 0.28768 0.29163 Alpha virt. eigenvalues -- 0.29819 0.30379 0.31732 0.33203 0.34111 Alpha virt. eigenvalues -- 0.34251 0.34818 0.35658 0.36664 0.38197 Alpha virt. eigenvalues -- 0.38786 0.39364 0.41731 0.42023 0.43334 Alpha virt. eigenvalues -- 0.44569 0.46490 0.46946 0.47241 0.48656 Alpha virt. eigenvalues -- 0.52117 0.53069 0.53801 0.54456 0.55801 Alpha virt. eigenvalues -- 0.56746 0.57593 0.59163 0.60166 0.61151 Alpha virt. eigenvalues -- 0.62023 0.62471 0.63782 0.64077 0.65550 Alpha virt. eigenvalues -- 0.66373 0.67386 0.67787 0.70172 0.71178 Alpha virt. eigenvalues -- 0.71516 0.72983 0.73702 0.74208 0.74985 Alpha virt. eigenvalues -- 0.75105 0.75294 0.77333 0.78810 0.81011 Alpha virt. eigenvalues -- 0.82272 0.84550 0.87342 0.89132 0.90725 Alpha virt. eigenvalues -- 0.91374 0.93595 0.95352 0.96952 1.01126 Alpha virt. eigenvalues -- 1.02394 1.04581 1.05696 1.07087 1.09979 Alpha virt. eigenvalues -- 1.12121 1.14535 1.17299 1.18960 1.20854 Alpha virt. eigenvalues -- 1.23264 1.23724 1.25477 1.27674 1.29240 Alpha virt. eigenvalues -- 1.30107 1.31251 1.31627 1.34049 1.38583 Alpha virt. eigenvalues -- 1.38834 1.39740 1.39995 1.41714 1.45644 Alpha virt. eigenvalues -- 1.47302 1.48578 1.49192 1.50193 1.52309 Alpha virt. eigenvalues -- 1.58030 1.66625 1.67335 1.69521 1.70851 Alpha virt. eigenvalues -- 1.72899 1.76218 1.79927 1.81837 1.83350 Alpha virt. eigenvalues -- 1.84417 1.85648 1.86240 1.88299 1.89867 Alpha virt. eigenvalues -- 1.92580 1.94748 1.96175 1.99101 2.01783 Alpha virt. eigenvalues -- 2.04193 2.07671 2.09453 2.13437 2.14856 Alpha virt. eigenvalues -- 2.16198 2.17711 2.21099 2.22209 2.23623 Alpha virt. eigenvalues -- 2.25180 2.26087 2.26569 2.28199 2.30214 Alpha virt. eigenvalues -- 2.32164 2.33011 2.35891 2.36123 2.37929 Alpha virt. eigenvalues -- 2.40362 2.41727 2.44466 2.44925 2.47111 Alpha virt. eigenvalues -- 2.52267 2.55827 2.56847 2.61353 2.64092 Alpha virt. eigenvalues -- 2.72547 2.74254 2.74754 2.77004 2.78302 Alpha virt. eigenvalues -- 2.80569 2.81575 2.82773 2.83687 2.85159 Alpha virt. eigenvalues -- 2.86571 2.89630 2.91883 2.99977 3.02741 Alpha virt. eigenvalues -- 3.11911 3.20080 3.21913 3.23081 3.25870 Alpha virt. eigenvalues -- 3.27572 3.28644 3.31958 3.34381 3.38593 Alpha virt. eigenvalues -- 3.38851 3.41042 3.44289 3.45001 3.45801 Alpha virt. eigenvalues -- 3.49111 3.51570 3.53049 3.55032 3.55886 Alpha virt. eigenvalues -- 3.56951 3.59736 3.61076 3.62660 3.63857 Alpha virt. eigenvalues -- 3.64869 3.66609 3.68738 3.74360 3.75852 Alpha virt. eigenvalues -- 3.79421 3.81491 3.86279 3.89827 3.92641 Alpha virt. eigenvalues -- 4.18840 4.19535 4.21256 4.22449 4.23520 Alpha virt. eigenvalues -- 4.27896 4.31308 4.39670 4.41832 4.42440 Alpha virt. eigenvalues -- 4.46293 5.98012 6.39846 6.43016 6.48870 Alpha virt. eigenvalues -- 9.10147 9.10415 9.22901 9.28033 9.46733 Alpha virt. eigenvalues -- 11.54146 11.68304 11.73870 23.84951 23.89972 Alpha virt. eigenvalues -- 23.96672 23.99120 24.01642 24.05156 66.89882 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565950 0.297913 0.093323 -0.120015 0.139332 -0.027174 2 Si 0.297913 11.496058 0.258619 -0.066849 -0.130347 -0.003166 3 C 0.093323 0.258619 5.709988 0.046211 -0.023301 0.011759 4 C -0.120015 -0.066849 0.046211 5.393374 0.109702 -0.037412 5 C 0.139332 -0.130347 -0.023301 0.109702 5.464642 0.412109 6 H -0.027174 -0.003166 0.011759 -0.037412 0.412109 0.606370 7 H -0.058461 0.025305 -0.015573 -0.032890 0.417721 -0.039858 8 H -0.000779 0.023596 -0.075822 0.468432 -0.076151 -0.008185 9 H 0.013361 0.002222 -0.018040 0.386634 -0.027458 -0.000990 10 H -0.010129 -0.016252 0.392635 -0.039974 0.015310 -0.000183 11 H -0.005394 -0.024221 0.394946 -0.029465 0.016695 -0.000180 12 F 0.034481 0.308717 0.027456 -0.021014 -0.021076 -0.000085 13 C -0.042980 0.287088 -0.027469 0.030045 -0.034152 -0.001344 14 C -0.020081 -0.043068 -0.017464 0.021362 0.033721 0.000584 15 H -0.002665 0.006674 -0.002640 -0.001682 -0.000460 0.000027 16 H 0.001420 -0.002533 0.000419 0.001061 -0.000645 -0.000002 17 H -0.002233 0.006470 0.000531 -0.004285 0.000630 0.000003 18 H -0.009049 -0.022846 -0.000673 -0.000453 0.000927 -0.000000 19 H 0.001442 -0.008262 -0.013106 -0.000804 -0.000724 0.000011 20 H 0.390981 -0.045998 -0.003170 0.014632 0.005567 -0.001844 21 H 0.397564 0.019474 -0.016313 0.021413 -0.085774 -0.011240 7 8 9 10 11 12 1 C -0.058461 -0.000779 0.013361 -0.010129 -0.005394 0.034481 2 Si 0.025305 0.023596 0.002222 -0.016252 -0.024221 0.308717 3 C -0.015573 -0.075822 -0.018040 0.392635 0.394946 0.027456 4 C -0.032890 0.468432 0.386634 -0.039974 -0.029465 -0.021014 5 C 0.417721 -0.076151 -0.027458 0.015310 0.016695 -0.021076 6 H -0.039858 -0.008185 -0.000990 -0.000183 -0.000180 -0.000085 7 H 0.592613 0.007950 -0.008210 0.000923 -0.000212 -0.000996 8 H 0.007950 0.600049 -0.039814 0.007412 -0.010794 -0.000141 9 H -0.008210 -0.039814 0.604874 -0.011752 -0.000571 -0.000025 10 H 0.000923 0.007412 -0.011752 0.561399 -0.030159 -0.002436 11 H -0.000212 -0.010794 -0.000571 -0.030159 0.572497 0.000764 12 F -0.000996 -0.000141 -0.000025 -0.002436 0.000764 9.230715 13 C 0.000003 -0.000987 -0.000660 -0.003000 0.007290 -0.063573 14 C -0.000448 -0.000203 -0.000059 0.003404 -0.006303 0.014831 15 H 0.000005 -0.000042 -0.000002 -0.000030 0.000118 -0.000050 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000148 0.000031 0.000001 0.000880 -0.000049 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000089 0.000714 0.000989 20 H -0.009016 -0.000133 -0.000195 -0.000028 0.000028 -0.001220 21 H 0.007830 0.000596 -0.000095 -0.000172 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.042980 -0.020081 -0.002665 0.001420 -0.002233 -0.009049 2 Si 0.287088 -0.043068 0.006674 -0.002533 0.006470 -0.022846 3 C -0.027469 -0.017464 -0.002640 0.000419 0.000531 -0.000673 4 C 0.030045 0.021362 -0.001682 0.001061 -0.004285 -0.000453 5 C -0.034152 0.033721 -0.000460 -0.000645 0.000630 0.000927 6 H -0.001344 0.000584 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000987 -0.000203 -0.000042 -0.000009 0.000148 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003000 0.003404 -0.000030 0.000002 0.000001 -0.000051 11 H 0.007290 -0.006303 0.000118 -0.000100 0.000880 -0.000053 12 F -0.063573 0.014831 -0.000050 -0.000153 -0.000049 -0.000399 13 C 5.910932 -0.212985 -0.056823 -0.007582 -0.063372 0.408369 14 C -0.212985 5.461324 0.426865 0.384215 0.430331 -0.038439 15 H -0.056823 0.426865 0.575154 -0.031060 -0.034847 -0.005479 16 H -0.007582 0.384215 -0.031060 0.579856 -0.031240 -0.007522 17 H -0.063372 0.430331 -0.034847 -0.031240 0.573762 0.007661 18 H 0.408369 -0.038439 -0.005479 -0.007522 0.007661 0.573140 19 H 0.393343 -0.034811 0.007528 -0.008087 -0.004786 -0.031819 20 H -0.000896 0.004166 -0.000065 -0.000002 -0.000017 0.000080 21 H 0.006394 -0.009320 0.002323 -0.000078 0.000162 0.000771 19 20 21 1 C 0.001442 0.390981 0.397564 2 Si -0.008262 -0.045998 0.019474 3 C -0.013106 -0.003170 -0.016313 4 C -0.000804 0.014632 0.021413 5 C -0.000724 0.005567 -0.085774 6 H 0.000011 -0.001844 -0.011240 7 H 0.000005 -0.009016 0.007830 8 H 0.000039 -0.000133 0.000596 9 H -0.000004 -0.000195 -0.000095 10 H 0.000089 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000989 -0.001220 0.000799 13 C 0.393343 -0.000896 0.006394 14 C -0.034811 0.004166 -0.009320 15 H 0.007528 -0.000065 0.002323 16 H -0.008087 -0.000002 -0.000078 17 H -0.004786 -0.000017 0.000162 18 H -0.031819 0.000080 0.000771 19 H 0.570261 -0.000091 -0.000060 20 H -0.000091 0.559568 -0.031303 21 H -0.000060 -0.031303 0.580916 Mulliken charges: 1 1 C -0.636807 2 Si 1.631404 3 C -0.722318 4 C -0.138023 5 C -0.216268 6 H 0.100802 7 H 0.113292 8 H 0.104831 9 H 0.100746 10 H 0.132993 11 H 0.113626 12 F -0.507537 13 C -0.527641 14 C -0.397623 15 H 0.117151 16 H 0.122040 17 H 0.120214 18 H 0.125809 19 H 0.128131 20 H 0.118957 21 H 0.116221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401630 2 Si 1.631404 3 C -0.475698 4 C 0.067555 5 C -0.002175 12 F -0.507537 13 C -0.273701 14 C -0.038218 APT charges: 1 1 C -0.291336 2 Si 1.590047 3 C -0.290827 4 C 0.115989 5 C 0.116889 6 H -0.057628 7 H -0.039639 8 H -0.043265 9 H -0.053985 10 H -0.016400 11 H -0.003267 12 F -0.713628 13 C -0.273272 14 C 0.085143 15 H -0.013925 16 H -0.033116 17 H -0.015193 18 H -0.022953 19 H -0.020973 20 H -0.010478 21 H -0.008184 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309998 2 Si 1.590047 3 C -0.310493 4 C 0.018740 5 C 0.019623 12 F -0.713628 13 C -0.317198 14 C 0.022909 Electronic spatial extent (au): = 1261.1810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1616 Y= -1.8903 Z= 0.2167 Tot= 1.9095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2423 YY= -63.3079 ZZ= -57.1673 XY= 0.9046 XZ= -0.1662 YZ= 0.5763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6636 YY= -4.4021 ZZ= 1.7385 XY= 0.9046 XZ= -0.1662 YZ= 0.5763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6142 YYY= 2.5891 ZZZ= -1.9743 XYY= 1.7597 XXY= 7.1056 XXZ= -1.6570 XZZ= -2.3484 YZZ= 6.5640 YYZ= 1.9312 XYZ= -1.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.2381 YYYY= -477.0510 ZZZZ= -333.1495 XXXY= -3.1586 XXXZ= -2.9708 YYYX= -1.3906 YYYZ= 0.1373 ZZZX= 1.0936 ZZZY= -3.4184 XXYY= -232.4696 XXZZ= -211.0669 YYZZ= -123.8151 XXYZ= -2.4692 YYXZ= 1.2727 ZZXY= -1.2949 N-N= 4.865802615073D+02 E-N=-2.449463837636D+03 KE= 6.240379181342D+02 Exact polarizability: 102.744 -1.188 85.454 0.095 1.054 86.910 Approx polarizability: 131.152 -1.754 123.928 -0.131 0.067 124.088 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 0.000015279 0.000007046 -0.000100022 2 14 0.000007527 0.000012140 0.000145167 3 6 0.000005218 0.000010325 -0.000050429 4 6 0.000026978 -0.000001132 -0.000013326 5 6 0.000001100 -0.000004365 0.000008896 6 1 -0.000004565 0.000003518 -0.000007682 7 1 0.000001872 0.000000127 0.000000325 8 1 -0.000002128 -0.000004354 -0.000001060 9 1 -0.000026252 0.000005649 0.000013796 10 1 -0.000011263 -0.000019164 0.000013710 11 1 0.000018191 0.000016410 0.000016451 12 9 -0.000001874 -0.000001307 -0.000015196 13 6 0.000251316 0.000462672 0.006615796 14 6 -0.000024165 -0.000120244 -0.002063490 15 1 0.000596833 -0.000502677 0.001135750 16 1 -0.000049033 -0.000013231 -0.000058255 17 1 -0.000522919 0.000640181 0.000999024 18 1 0.001811082 -0.002005752 -0.003225345 19 1 -0.002065588 0.001532454 -0.003496395 20 1 0.000005710 0.000048916 0.000043827 21 1 -0.000033318 -0.000067213 0.000038460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615796 RMS 0.001185229 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 486.5225018623 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000102 -0.000061 -0.000002 Rot= 1.000000 -0.000014 0.000005 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) = -626.034401118 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.62833415D+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= 6.65D+01 1.76D+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= 4.46D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.83D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.07D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.66D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.09D-13 5.57D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.27D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.84 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 -- -66.10973 -24.64788 -10.17232 -10.17138 -10.17080 Alpha occ. eigenvalues -- -10.16106 -10.15310 -10.15294 -5.27970 -3.64050 Alpha occ. eigenvalues -- -3.63698 -3.63630 -1.16482 -0.80768 -0.76296 Alpha occ. eigenvalues -- -0.71177 -0.65095 -0.62391 -0.56970 -0.51305 Alpha occ. eigenvalues -- -0.47181 -0.46825 -0.45083 -0.43871 -0.43124 Alpha occ. eigenvalues -- -0.42220 -0.41153 -0.37846 -0.37626 -0.36806 Alpha occ. eigenvalues -- -0.35925 -0.35454 -0.34022 -0.33058 -0.28896 Alpha occ. eigenvalues -- -0.28339 Alpha virt. eigenvalues -- -0.00851 0.00781 0.01412 0.01729 0.02545 Alpha virt. eigenvalues -- 0.03852 0.04245 0.04936 0.05355 0.05663 Alpha virt. eigenvalues -- 0.06859 0.07174 0.07504 0.08859 0.09001 Alpha virt. eigenvalues -- 0.09885 0.10219 0.10443 0.10891 0.12175 Alpha virt. eigenvalues -- 0.12246 0.12919 0.13093 0.13609 0.14206 Alpha virt. eigenvalues -- 0.14384 0.14945 0.15235 0.16147 0.17401 Alpha virt. eigenvalues -- 0.17587 0.18211 0.19512 0.20319 0.20760 Alpha virt. eigenvalues -- 0.21171 0.21897 0.22968 0.23752 0.24694 Alpha virt. eigenvalues -- 0.25407 0.26360 0.27765 0.28746 0.29151 Alpha virt. eigenvalues -- 0.29811 0.30361 0.31744 0.33191 0.34106 Alpha virt. eigenvalues -- 0.34236 0.34822 0.35668 0.36657 0.38199 Alpha virt. eigenvalues -- 0.38768 0.39370 0.41721 0.42013 0.43330 Alpha virt. eigenvalues -- 0.44560 0.46494 0.46950 0.47238 0.48650 Alpha virt. eigenvalues -- 0.52111 0.53034 0.53764 0.54466 0.55779 Alpha virt. eigenvalues -- 0.56747 0.57560 0.59120 0.60154 0.61144 Alpha virt. eigenvalues -- 0.61995 0.62451 0.63642 0.64027 0.65522 Alpha virt. eigenvalues -- 0.66302 0.67383 0.67749 0.70128 0.71172 Alpha virt. eigenvalues -- 0.71536 0.72966 0.73662 0.74194 0.74927 Alpha virt. eigenvalues -- 0.75047 0.75270 0.77340 0.78771 0.81021 Alpha virt. eigenvalues -- 0.82265 0.84560 0.87340 0.89118 0.90710 Alpha virt. eigenvalues -- 0.91383 0.93599 0.95341 0.96948 1.01115 Alpha virt. eigenvalues -- 1.02378 1.04559 1.05697 1.07039 1.09973 Alpha virt. eigenvalues -- 1.12098 1.14503 1.17281 1.18957 1.20847 Alpha virt. eigenvalues -- 1.23233 1.23715 1.25503 1.27669 1.29222 Alpha virt. eigenvalues -- 1.30089 1.31254 1.31606 1.34023 1.38551 Alpha virt. eigenvalues -- 1.38838 1.39725 1.39970 1.41701 1.45621 Alpha virt. eigenvalues -- 1.47293 1.48561 1.49176 1.50174 1.52290 Alpha virt. eigenvalues -- 1.57989 1.66647 1.67240 1.69436 1.70795 Alpha virt. eigenvalues -- 1.72877 1.76123 1.79867 1.81805 1.83335 Alpha virt. eigenvalues -- 1.84385 1.85569 1.86220 1.88202 1.89817 Alpha virt. eigenvalues -- 1.92571 1.94726 1.96180 1.98930 2.01567 Alpha virt. eigenvalues -- 2.04092 2.07435 2.09353 2.13388 2.14709 Alpha virt. eigenvalues -- 2.16101 2.17630 2.21069 2.22025 2.23569 Alpha virt. eigenvalues -- 2.24920 2.25901 2.26456 2.28023 2.29969 Alpha virt. eigenvalues -- 2.32047 2.33002 2.35719 2.36066 2.37908 Alpha virt. eigenvalues -- 2.40264 2.41480 2.44409 2.44794 2.46882 Alpha virt. eigenvalues -- 2.52090 2.55552 2.56655 2.61273 2.64107 Alpha virt. eigenvalues -- 2.72542 2.74228 2.74784 2.76994 2.78312 Alpha virt. eigenvalues -- 2.80577 2.81565 2.82777 2.83656 2.85138 Alpha virt. eigenvalues -- 2.86546 2.89660 2.91952 2.99923 3.02665 Alpha virt. eigenvalues -- 3.11915 3.19979 3.21929 3.23040 3.25824 Alpha virt. eigenvalues -- 3.27508 3.28582 3.31970 3.34474 3.38623 Alpha virt. eigenvalues -- 3.38839 3.41069 3.44268 3.44999 3.45904 Alpha virt. eigenvalues -- 3.49136 3.51528 3.53067 3.55019 3.55923 Alpha virt. eigenvalues -- 3.56942 3.59712 3.61022 3.62707 3.63822 Alpha virt. eigenvalues -- 3.64858 3.66594 3.68776 3.74412 3.75936 Alpha virt. eigenvalues -- 3.79448 3.81477 3.86283 3.89783 3.92544 Alpha virt. eigenvalues -- 4.18534 4.19313 4.21070 4.22499 4.23342 Alpha virt. eigenvalues -- 4.27366 4.30636 4.39641 4.41704 4.42289 Alpha virt. eigenvalues -- 4.46238 5.98003 6.39839 6.43009 6.48865 Alpha virt. eigenvalues -- 9.10142 9.10407 9.22892 9.28024 9.46727 Alpha virt. eigenvalues -- 11.54139 11.68293 11.73863 23.84670 23.89943 Alpha virt. eigenvalues -- 23.96458 23.98829 24.01567 24.04641 66.89875 Alpha virt. eigenvalues -- 141.47700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566852 0.298242 0.093273 -0.119834 0.138883 -0.027953 2 Si 0.298242 11.496668 0.258554 -0.067186 -0.130421 -0.002993 3 C 0.093273 0.258554 5.712265 0.045389 -0.023260 0.011929 4 C -0.119834 -0.067186 0.045389 5.395842 0.109034 -0.038271 5 C 0.138883 -0.130421 -0.023260 0.109034 5.466716 0.412690 6 H -0.027953 -0.002993 0.011929 -0.038271 0.412690 0.606791 7 H -0.057993 0.025229 -0.015476 -0.032539 0.416933 -0.039690 8 H -0.000638 0.023410 -0.075356 0.467890 -0.076028 -0.008172 9 H 0.013524 0.002470 -0.018822 0.386766 -0.028088 -0.000990 10 H -0.010107 -0.016458 0.392864 -0.040350 0.015425 -0.000181 11 H -0.005438 -0.024314 0.394730 -0.029518 0.016802 -0.000182 12 F 0.034514 0.308711 0.027539 -0.021061 -0.021134 -0.000084 13 C -0.042914 0.286970 -0.027745 0.030325 -0.034198 -0.001357 14 C -0.020089 -0.043334 -0.017560 0.021518 0.033790 0.000588 15 H -0.002731 0.006715 -0.002704 -0.001673 -0.000437 0.000027 16 H 0.001408 -0.002553 0.000434 0.001062 -0.000644 -0.000002 17 H -0.002148 0.006499 0.000558 -0.004315 0.000604 0.000003 18 H -0.008914 -0.022765 -0.000571 -0.000530 0.000962 -0.000000 19 H 0.001376 -0.008239 -0.013265 -0.000755 -0.000770 0.000010 20 H 0.390747 -0.046155 -0.003200 0.014729 0.005640 -0.001850 21 H 0.397853 0.019471 -0.016256 0.021456 -0.086332 -0.011239 7 8 9 10 11 12 1 C -0.057993 -0.000638 0.013524 -0.010107 -0.005438 0.034514 2 Si 0.025229 0.023410 0.002470 -0.016458 -0.024314 0.308711 3 C -0.015476 -0.075356 -0.018822 0.392864 0.394730 0.027539 4 C -0.032539 0.467890 0.386766 -0.040350 -0.029518 -0.021061 5 C 0.416933 -0.076028 -0.028088 0.015425 0.016802 -0.021134 6 H -0.039690 -0.008172 -0.000990 -0.000181 -0.000182 -0.000084 7 H 0.592113 0.007941 -0.008190 0.000912 -0.000214 -0.001002 8 H 0.007941 0.599539 -0.039612 0.007400 -0.010792 -0.000140 9 H -0.008190 -0.039612 0.605376 -0.011756 -0.000566 -0.000026 10 H 0.000912 0.007400 -0.011756 0.561298 -0.030054 -0.002420 11 H -0.000214 -0.010792 -0.000566 -0.030054 0.572458 0.000765 12 F -0.001002 -0.000140 -0.000026 -0.002420 0.000765 9.230679 13 C 0.000022 -0.001007 -0.000671 -0.003042 0.007328 -0.063604 14 C -0.000456 -0.000189 -0.000054 0.003401 -0.006300 0.014842 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000001 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000394 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000987 20 H -0.009016 -0.000135 -0.000197 -0.000029 0.000028 -0.001215 21 H 0.007822 0.000587 -0.000092 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042914 -0.020089 -0.002731 0.001408 -0.002148 -0.008914 2 Si 0.286970 -0.043334 0.006715 -0.002553 0.006499 -0.022765 3 C -0.027745 -0.017560 -0.002704 0.000434 0.000558 -0.000571 4 C 0.030325 0.021518 -0.001673 0.001062 -0.004315 -0.000530 5 C -0.034198 0.033790 -0.000437 -0.000644 0.000604 0.000962 6 H -0.001357 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000022 -0.000456 0.000005 0.000000 0.000007 0.000010 8 H -0.001007 -0.000189 -0.000040 -0.000010 0.000144 0.000008 9 H -0.000671 -0.000054 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003042 0.003401 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007328 -0.006300 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063604 0.014842 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.911453 -0.213316 -0.056923 -0.007546 -0.063300 0.408123 14 C -0.213316 5.461979 0.426706 0.384173 0.430440 -0.037735 15 H -0.056923 0.426706 0.575506 -0.031022 -0.034849 -0.005480 16 H -0.007546 0.384173 -0.031022 0.579824 -0.031263 -0.007508 17 H -0.063300 0.430440 -0.034849 -0.031263 0.573425 0.007672 18 H 0.408123 -0.037735 -0.005480 -0.007508 0.007672 0.572304 19 H 0.393526 -0.035547 0.007519 -0.008097 -0.004790 -0.031816 20 H -0.000896 0.004184 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006429 -0.009422 0.002345 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001376 0.390747 0.397853 2 Si -0.008239 -0.046155 0.019471 3 C -0.013265 -0.003200 -0.016256 4 C -0.000755 0.014729 0.021456 5 C -0.000770 0.005640 -0.086332 6 H 0.000010 -0.001850 -0.011239 7 H 0.000005 -0.009016 0.007822 8 H 0.000039 -0.000135 0.000587 9 H -0.000004 -0.000197 -0.000092 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000107 12 F 0.000987 -0.001215 0.000803 13 C 0.393526 -0.000896 0.006429 14 C -0.035547 0.004184 -0.009422 15 H 0.007519 -0.000064 0.002345 16 H -0.008097 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031816 0.000080 0.000773 19 H 0.571015 -0.000090 -0.000057 20 H -0.000090 0.559543 -0.031218 21 H -0.000057 -0.031218 0.580826 Mulliken charges: 1 1 C -0.637911 2 Si 1.631479 3 C -0.723321 4 C -0.137981 5 C -0.216169 6 H 0.100926 7 H 0.113576 8 H 0.105159 9 H 0.100895 10 H 0.133260 11 H 0.113818 12 F -0.507508 13 C -0.527657 14 C -0.397619 15 H 0.117067 16 H 0.122072 17 H 0.120308 18 H 0.125877 19 H 0.128152 20 H 0.119134 21 H 0.116444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402334 2 Si 1.631479 3 C -0.476243 4 C 0.068072 5 C -0.001666 12 F -0.507508 13 C -0.273628 14 C -0.038173 APT charges: 1 1 C -0.291421 2 Si 1.590100 3 C -0.290539 4 C 0.117841 5 C 0.118403 6 H -0.059336 7 H -0.039177 8 H -0.042926 9 H -0.055730 10 H -0.016432 11 H -0.003716 12 F -0.713697 13 C -0.273395 14 C 0.085166 15 H -0.014403 16 H -0.033116 17 H -0.014719 18 H -0.021429 19 H -0.022430 20 H -0.010818 21 H -0.008224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310464 2 Si 1.590100 3 C -0.310688 4 C 0.019184 5 C 0.019890 12 F -0.713697 13 C -0.317254 14 C 0.022928 Electronic spatial extent (au): = 1261.4395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1710 Y= -1.8847 Z= 0.2197 Tot= 1.9052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2833 YY= -63.3159 ZZ= -57.1874 XY= 0.9255 XZ= -0.1736 YZ= 0.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6455 YY= -4.3871 ZZ= 1.7415 XY= 0.9255 XZ= -0.1736 YZ= 0.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8202 YYY= 2.6258 ZZZ= -1.9505 XYY= 1.7131 XXY= 7.1876 XXZ= -1.6418 XZZ= -2.4009 YZZ= 6.5923 YYZ= 1.9327 XYZ= -1.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.1299 YYYY= -477.0938 ZZZZ= -333.4959 XXXY= -2.8344 XXXZ= -3.1155 YYYX= -1.2390 YYYZ= 0.2413 ZZZX= 0.9925 ZZZY= -3.3435 XXYY= -232.6276 XXZZ= -211.2839 YYZZ= -123.8854 XXYZ= -2.4123 YYXZ= 1.2815 ZZXY= -1.2255 N-N= 4.865225018623D+02 E-N=-2.449330786610D+03 KE= 6.240185604098D+02 Exact polarizability: 102.958 -1.272 85.491 0.210 0.947 87.069 Approx polarizability: 131.426 -1.851 123.999 0.041 -0.108 124.306 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 -0.000270949 -0.000240900 0.000858407 2 14 -0.000089777 0.000057918 -0.000003083 3 6 0.000030444 0.000291225 -0.001115633 4 6 0.003753005 0.000150416 -0.002468930 5 6 0.001701133 -0.003299504 0.002688990 6 1 -0.002329285 0.002306303 -0.002442287 7 1 0.000690154 0.001011551 -0.000232713 8 1 -0.000287471 -0.000825723 0.000167929 9 1 -0.003441582 0.000609919 0.002287998 10 1 -0.000484032 -0.000780421 0.000549957 11 1 0.000447880 0.000496444 0.000548243 12 9 0.000004969 -0.000014000 0.000003976 13 6 -0.000009454 0.000004812 -0.000030872 14 6 0.000036892 -0.000040004 -0.000036423 15 1 -0.000007894 0.000006419 -0.000018247 16 1 -0.000002415 -0.000000546 -0.000002319 17 1 -0.000027454 0.000034382 0.000051687 18 1 0.000000177 0.000002329 0.000004577 19 1 0.000019797 -0.000010844 0.000030016 20 1 -0.000074148 -0.000471984 -0.000415041 21 1 0.000340009 0.000712210 -0.000426231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753005 RMS 0.001148099 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 486.6364431472 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000102 0.000061 0.000002 Rot= 1.000000 0.000014 -0.000005 -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) = -626.034399634 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63107527D+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= 6.61D+01 1.74D+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= 4.45D+00 2.54D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.53D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.54D-07 5.03D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.71D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.57 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 -- -66.10955 -24.64776 -10.17114 -10.17070 -10.17033 Alpha occ. eigenvalues -- -10.16093 -10.15246 -10.15217 -5.27951 -3.64032 Alpha occ. eigenvalues -- -3.63679 -3.63612 -1.16470 -0.80773 -0.76288 Alpha occ. eigenvalues -- -0.71221 -0.65155 -0.62397 -0.57039 -0.51308 Alpha occ. eigenvalues -- -0.47251 -0.46896 -0.45086 -0.43867 -0.43140 Alpha occ. eigenvalues -- -0.42212 -0.41153 -0.37841 -0.37624 -0.36819 Alpha occ. eigenvalues -- -0.35918 -0.35489 -0.34054 -0.33030 -0.28894 Alpha occ. eigenvalues -- -0.28356 Alpha virt. eigenvalues -- -0.00834 0.00800 0.01416 0.01742 0.02572 Alpha virt. eigenvalues -- 0.03858 0.04273 0.04941 0.05367 0.05672 Alpha virt. eigenvalues -- 0.06889 0.07188 0.07513 0.08878 0.09012 Alpha virt. eigenvalues -- 0.09898 0.10225 0.10450 0.10904 0.12188 Alpha virt. eigenvalues -- 0.12253 0.12931 0.13118 0.13649 0.14213 Alpha virt. eigenvalues -- 0.14398 0.14937 0.15275 0.16144 0.17445 Alpha virt. eigenvalues -- 0.17606 0.18219 0.19618 0.20350 0.20795 Alpha virt. eigenvalues -- 0.21193 0.21934 0.22991 0.23778 0.24785 Alpha virt. eigenvalues -- 0.25518 0.26350 0.27790 0.28785 0.29170 Alpha virt. eigenvalues -- 0.29836 0.30394 0.31738 0.33220 0.34121 Alpha virt. eigenvalues -- 0.34241 0.34817 0.35662 0.36662 0.38195 Alpha virt. eigenvalues -- 0.38784 0.39360 0.41744 0.42032 0.43344 Alpha virt. eigenvalues -- 0.44574 0.46476 0.46952 0.47246 0.48673 Alpha virt. eigenvalues -- 0.52126 0.53045 0.53839 0.54481 0.55827 Alpha virt. eigenvalues -- 0.56770 0.57645 0.59152 0.60167 0.61189 Alpha virt. eigenvalues -- 0.62036 0.62536 0.63885 0.64117 0.65564 Alpha virt. eigenvalues -- 0.66439 0.67408 0.67806 0.70248 0.71184 Alpha virt. eigenvalues -- 0.71514 0.72963 0.73728 0.74236 0.74998 Alpha virt. eigenvalues -- 0.75158 0.75347 0.77364 0.78817 0.81020 Alpha virt. eigenvalues -- 0.82268 0.84557 0.87348 0.89131 0.90700 Alpha virt. eigenvalues -- 0.91404 0.93585 0.95350 0.96966 1.01139 Alpha virt. eigenvalues -- 1.02412 1.04590 1.05740 1.07117 1.09992 Alpha virt. eigenvalues -- 1.12141 1.14571 1.17285 1.18961 1.20866 Alpha virt. eigenvalues -- 1.23278 1.23727 1.25514 1.27680 1.29232 Alpha virt. eigenvalues -- 1.30122 1.31262 1.31631 1.34082 1.38615 Alpha virt. eigenvalues -- 1.38832 1.39757 1.40000 1.41740 1.45657 Alpha virt. eigenvalues -- 1.47316 1.48594 1.49203 1.50222 1.52314 Alpha virt. eigenvalues -- 1.58071 1.66675 1.67392 1.69597 1.70919 Alpha virt. eigenvalues -- 1.72918 1.76298 1.80008 1.81876 1.83327 Alpha virt. eigenvalues -- 1.84419 1.85705 1.86257 1.88409 1.89908 Alpha virt. eigenvalues -- 1.92679 1.94775 1.96233 1.99084 2.01974 Alpha virt. eigenvalues -- 2.04338 2.07851 2.09558 2.13744 2.14815 Alpha virt. eigenvalues -- 2.16347 2.17725 2.21199 2.22392 2.23754 Alpha virt. eigenvalues -- 2.25454 2.26173 2.26699 2.28231 2.30421 Alpha virt. eigenvalues -- 2.32247 2.33063 2.35983 2.36360 2.37958 Alpha virt. eigenvalues -- 2.40454 2.41981 2.44632 2.45084 2.47050 Alpha virt. eigenvalues -- 2.52410 2.56109 2.57060 2.61450 2.64139 Alpha virt. eigenvalues -- 2.72548 2.74230 2.74733 2.77042 2.78324 Alpha virt. eigenvalues -- 2.80627 2.81600 2.82766 2.83678 2.85110 Alpha virt. eigenvalues -- 2.86606 2.89615 2.91861 2.99976 3.02830 Alpha virt. eigenvalues -- 3.11920 3.20016 3.22041 3.23117 3.25858 Alpha virt. eigenvalues -- 3.27630 3.28690 3.32067 3.34279 3.38599 Alpha virt. eigenvalues -- 3.38820 3.41017 3.44251 3.45043 3.45715 Alpha virt. eigenvalues -- 3.49115 3.51569 3.53055 3.55040 3.55838 Alpha virt. eigenvalues -- 3.56960 3.59758 3.61126 3.62627 3.63866 Alpha virt. eigenvalues -- 3.64856 3.66612 3.68727 3.74305 3.75759 Alpha virt. eigenvalues -- 3.79407 3.81496 3.86319 3.89870 3.92718 Alpha virt. eigenvalues -- 4.19140 4.19699 4.21470 4.22534 4.23497 Alpha virt. eigenvalues -- 4.28400 4.31991 4.39688 4.41917 4.42662 Alpha virt. eigenvalues -- 4.46350 5.98024 6.39853 6.43022 6.48875 Alpha virt. eigenvalues -- 9.10155 9.10421 9.22911 9.28039 9.46741 Alpha virt. eigenvalues -- 11.54153 11.68314 11.73875 23.85237 23.89985 Alpha virt. eigenvalues -- 23.96887 23.99383 24.01708 24.05685 66.89889 Alpha virt. eigenvalues -- 141.47713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564662 0.297816 0.092883 -0.119406 0.139527 -0.026459 2 Si 0.297816 11.495990 0.258758 -0.067281 -0.130295 -0.003297 3 C 0.092883 0.258758 5.708131 0.047242 -0.023533 0.011542 4 C -0.119406 -0.067281 0.047242 5.390196 0.110956 -0.036487 5 C 0.139527 -0.130295 -0.023533 0.110956 5.462201 0.411538 6 H -0.026459 -0.003297 0.011542 -0.036487 0.411538 0.605945 7 H -0.058904 0.025384 -0.015633 -0.033322 0.418530 -0.040019 8 H -0.000922 0.023811 -0.076311 0.468954 -0.076259 -0.008195 9 H 0.013228 0.001934 -0.017158 0.386409 -0.026821 -0.000990 10 H -0.010145 -0.015934 0.392460 -0.039741 0.015222 -0.000185 11 H -0.005386 -0.024230 0.395021 -0.029219 0.016587 -0.000178 12 F 0.034384 0.308715 0.027404 -0.020937 -0.021048 -0.000086 13 C -0.042640 0.287827 -0.027658 0.029617 -0.034011 -0.001329 14 C -0.020006 -0.043526 -0.017447 0.021549 0.033635 0.000578 15 H -0.002735 0.006687 -0.002696 -0.001679 -0.000422 0.000026 16 H 0.001405 -0.002512 0.000431 0.001053 -0.000641 -0.000002 17 H -0.002157 0.006425 0.000535 -0.004250 0.000595 0.000003 18 H -0.008936 -0.022859 -0.000554 -0.000516 0.000979 -0.000000 19 H 0.001392 -0.008293 -0.013274 -0.000714 -0.000778 0.000011 20 H 0.391194 -0.045912 -0.003161 0.014570 0.005509 -0.001839 21 H 0.397321 0.019618 -0.016264 0.021219 -0.085307 -0.011236 7 8 9 10 11 12 1 C -0.058904 -0.000922 0.013228 -0.010145 -0.005386 0.034384 2 Si 0.025384 0.023811 0.001934 -0.015934 -0.024230 0.308715 3 C -0.015633 -0.076311 -0.017158 0.392460 0.395021 0.027404 4 C -0.033322 0.468954 0.386409 -0.039741 -0.029219 -0.020937 5 C 0.418530 -0.076259 -0.026821 0.015222 0.016587 -0.021048 6 H -0.040019 -0.008195 -0.000990 -0.000185 -0.000178 -0.000086 7 H 0.593104 0.007958 -0.008228 0.000933 -0.000210 -0.000986 8 H 0.007958 0.600582 -0.040020 0.007426 -0.010792 -0.000141 9 H -0.008228 -0.040020 0.604410 -0.011748 -0.000578 -0.000024 10 H 0.000933 0.007426 -0.011748 0.561502 -0.030251 -0.002450 11 H -0.000210 -0.010792 -0.000578 -0.030251 0.572506 0.000759 12 F -0.000986 -0.000141 -0.000024 -0.002450 0.000759 9.230780 13 C -0.000018 -0.000961 -0.000649 -0.003000 0.007344 -0.063521 14 C -0.000443 -0.000232 -0.000061 0.003390 -0.006289 0.014822 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000145 0.000030 0.000000 0.000874 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000399 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000987 20 H -0.009018 -0.000131 -0.000194 -0.000027 0.000028 -0.001227 21 H 0.007837 0.000606 -0.000098 -0.000172 -0.000105 0.000800 13 14 15 16 17 18 1 C -0.042640 -0.020006 -0.002735 0.001405 -0.002157 -0.008936 2 Si 0.287827 -0.043526 0.006687 -0.002512 0.006425 -0.022859 3 C -0.027658 -0.017447 -0.002696 0.000431 0.000535 -0.000554 4 C 0.029617 0.021549 -0.001679 0.001053 -0.004250 -0.000516 5 C -0.034011 0.033635 -0.000422 -0.000641 0.000595 0.000979 6 H -0.001329 0.000578 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000018 -0.000443 0.000005 0.000000 0.000006 0.000010 8 H -0.000961 -0.000232 -0.000041 -0.000009 0.000145 0.000008 9 H -0.000649 -0.000061 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003000 0.003390 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007344 -0.006289 0.000119 -0.000101 0.000874 -0.000055 12 F -0.063521 0.014822 -0.000052 -0.000153 -0.000047 -0.000399 13 C 5.910075 -0.212688 -0.056964 -0.007602 -0.063229 0.408248 14 C -0.212688 5.461269 0.426777 0.384202 0.430455 -0.037786 15 H -0.056964 0.426777 0.575522 -0.031032 -0.034847 -0.005476 16 H -0.007602 0.384202 -0.031032 0.579902 -0.031275 -0.007511 17 H -0.063229 0.430455 -0.034847 -0.031275 0.573406 0.007673 18 H 0.408248 -0.037786 -0.005476 -0.007511 0.007673 0.572367 19 H 0.393493 -0.035493 0.007520 -0.008101 -0.004789 -0.031823 20 H -0.000896 0.004166 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006280 -0.009258 0.002329 -0.000078 0.000161 0.000773 19 20 21 1 C 0.001392 0.391194 0.397321 2 Si -0.008293 -0.045912 0.019618 3 C -0.013274 -0.003161 -0.016264 4 C -0.000714 0.014570 0.021219 5 C -0.000778 0.005509 -0.085307 6 H 0.000011 -0.001839 -0.011236 7 H 0.000005 -0.009018 0.007837 8 H 0.000038 -0.000131 0.000606 9 H -0.000004 -0.000194 -0.000098 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000105 12 F 0.000987 -0.001227 0.000800 13 C 0.393493 -0.000896 0.006280 14 C -0.035493 0.004166 -0.009258 15 H 0.007520 -0.000064 0.002329 16 H -0.008101 -0.000002 -0.000078 17 H -0.004789 -0.000017 0.000161 18 H -0.031823 0.000080 0.000773 19 H 0.571084 -0.000090 -0.000058 20 H -0.000090 0.559611 -0.031384 21 H -0.000058 -0.031384 0.581022 Mulliken charges: 1 1 C -0.636118 2 Si 1.631175 3 C -0.720718 4 C -0.138211 5 C -0.216164 6 H 0.100662 7 H 0.113007 8 H 0.104486 9 H 0.100556 10 H 0.132710 11 H 0.113441 12 F -0.507578 13 C -0.527716 14 C -0.397615 15 H 0.117054 16 H 0.122024 17 H 0.120302 18 H 0.125821 19 H 0.128086 20 H 0.118803 21 H 0.115991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401324 2 Si 1.631175 3 C -0.474566 4 C 0.066832 5 C -0.002495 12 F -0.507578 13 C -0.273809 14 C -0.038235 APT charges: 1 1 C -0.291452 2 Si 1.589993 3 C -0.290885 4 C 0.114181 5 C 0.115311 6 H -0.055975 7 H -0.040123 8 H -0.043610 9 H -0.052204 10 H -0.016209 11 H -0.002913 12 F -0.713543 13 C -0.273322 14 C 0.085239 15 H -0.014447 16 H -0.033154 17 H -0.014720 18 H -0.021421 19 H -0.022425 20 H -0.010269 21 H -0.008051 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309771 2 Si 1.589993 3 C -0.310008 4 C 0.018367 5 C 0.019213 12 F -0.713543 13 C -0.317168 14 C 0.022917 Electronic spatial extent (au): = 1260.9277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1524 Y= -1.8948 Z= 0.2196 Tot= 1.9135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2019 YY= -63.2988 ZZ= -57.1492 XY= 0.8821 XZ= -0.1725 YZ= 0.5823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6814 YY= -4.4155 ZZ= 1.7341 XY= 0.8821 XZ= -0.1725 YZ= 0.5823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4067 YYY= 2.5552 ZZZ= -1.9559 XYY= 1.8021 XXY= 7.0308 XXZ= -1.6360 XZZ= -2.2919 YZZ= 6.5427 YYZ= 1.9239 XYZ= -1.0154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.3738 YYYY= -476.9604 ZZZZ= -332.8353 XXXY= -3.5077 XXXZ= -3.0641 YYYX= -1.5508 YYYZ= 0.2346 ZZZX= 0.9978 ZZZY= -3.3513 XXYY= -232.3020 XXZZ= -210.8710 YYZZ= -123.7561 XXYZ= -2.4072 YYXZ= 1.2512 ZZXY= -1.3825 N-N= 4.866364431472D+02 E-N=-2.449593404174D+03 KE= 6.240567911392D+02 Exact polarizability: 102.545 -1.088 85.389 0.214 0.964 86.774 Approx polarizability: 130.904 -1.635 123.812 0.048 -0.075 123.903 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 0.000274948 0.000240731 -0.000862795 2 14 0.000089458 -0.000057680 0.000004666 3 6 -0.000030297 -0.000292762 0.001125259 4 6 -0.003896123 -0.000110935 0.002562526 5 6 -0.001810917 0.003378352 -0.002787395 6 1 0.002426780 -0.002401101 0.002539051 7 1 -0.000679355 -0.001000048 0.000232508 8 1 0.000286006 0.000817550 -0.000170406 9 1 0.003584217 -0.000635888 -0.002383202 10 1 0.000488483 0.000791881 -0.000553266 11 1 -0.000451300 -0.000496402 -0.000553142 12 9 -0.000004663 0.000014215 0.000001051 13 6 0.000009668 -0.000004623 0.000032056 14 6 -0.000037025 0.000039847 0.000034581 15 1 0.000007926 -0.000008340 0.000015646 16 1 0.000002401 0.000000451 0.000000122 17 1 0.000027342 -0.000032938 -0.000054644 18 1 -0.000000017 -0.000003864 -0.000002526 19 1 -0.000019806 0.000012727 -0.000028271 20 1 0.000074959 0.000470521 0.000419588 21 1 -0.000342683 -0.000721691 0.000428594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896123 RMS 0.001188268 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 486.5754467986 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000059 0.000099 -0.000137 Rot= 1.000000 -0.000004 -0.000016 -0.000021 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) = -626.034400221 A.U. after 7 cycles NFock= 7 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 0.62699148D+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= 6.63D+01 1.75D+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= 4.46D+00 2.64D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.78D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.66D-07 5.16D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.15D-13 5.42D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.20D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.71 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 -- -66.10965 -24.64781 -10.17191 -10.17075 -10.17075 Alpha occ. eigenvalues -- -10.16100 -10.15285 -10.15252 -5.27961 -3.64041 Alpha occ. eigenvalues -- -3.63689 -3.63621 -1.16475 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71197 -0.65124 -0.62395 -0.57000 -0.51305 Alpha occ. eigenvalues -- -0.47185 -0.46893 -0.45089 -0.43862 -0.43123 Alpha occ. eigenvalues -- -0.42220 -0.41158 -0.37840 -0.37620 -0.36820 Alpha occ. eigenvalues -- -0.35922 -0.35473 -0.34036 -0.33038 -0.28897 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00843 0.00790 0.01413 0.01735 0.02555 Alpha virt. eigenvalues -- 0.03855 0.04260 0.04939 0.05365 0.05666 Alpha virt. eigenvalues -- 0.06871 0.07177 0.07509 0.08870 0.09006 Alpha virt. eigenvalues -- 0.09893 0.10221 0.10446 0.10894 0.12182 Alpha virt. eigenvalues -- 0.12252 0.12923 0.13099 0.13640 0.14212 Alpha virt. eigenvalues -- 0.14383 0.14936 0.15257 0.16140 0.17428 Alpha virt. eigenvalues -- 0.17597 0.18210 0.19530 0.20344 0.20784 Alpha virt. eigenvalues -- 0.21186 0.21927 0.22973 0.23759 0.24787 Alpha virt. eigenvalues -- 0.25423 0.26356 0.27777 0.28769 0.29156 Alpha virt. eigenvalues -- 0.29821 0.30377 0.31741 0.33201 0.34113 Alpha virt. eigenvalues -- 0.34235 0.34833 0.35653 0.36658 0.38198 Alpha virt. eigenvalues -- 0.38774 0.39378 0.41722 0.42026 0.43339 Alpha virt. eigenvalues -- 0.44561 0.46489 0.46950 0.47241 0.48659 Alpha virt. eigenvalues -- 0.52119 0.53036 0.53792 0.54469 0.55813 Alpha virt. eigenvalues -- 0.56754 0.57580 0.59147 0.60155 0.61155 Alpha virt. eigenvalues -- 0.62001 0.62503 0.63838 0.64082 0.65523 Alpha virt. eigenvalues -- 0.66335 0.67360 0.67798 0.70181 0.71228 Alpha virt. eigenvalues -- 0.71484 0.72976 0.73704 0.74194 0.74966 Alpha virt. eigenvalues -- 0.75057 0.75320 0.77345 0.78800 0.81011 Alpha virt. eigenvalues -- 0.82266 0.84561 0.87342 0.89118 0.90711 Alpha virt. eigenvalues -- 0.91382 0.93604 0.95340 0.96950 1.01138 Alpha virt. eigenvalues -- 1.02388 1.04568 1.05735 1.07083 1.09980 Alpha virt. eigenvalues -- 1.12134 1.14516 1.17284 1.18959 1.20863 Alpha virt. eigenvalues -- 1.23259 1.23718 1.25514 1.27682 1.29216 Alpha virt. eigenvalues -- 1.30102 1.31255 1.31612 1.34055 1.38579 Alpha virt. eigenvalues -- 1.38837 1.39752 1.39963 1.41730 1.45635 Alpha virt. eigenvalues -- 1.47307 1.48589 1.49187 1.50188 1.52309 Alpha virt. eigenvalues -- 1.58024 1.66661 1.67303 1.69498 1.70863 Alpha virt. eigenvalues -- 1.72892 1.76218 1.79931 1.81840 1.83350 Alpha virt. eigenvalues -- 1.84352 1.85645 1.86218 1.88278 1.89913 Alpha virt. eigenvalues -- 1.92638 1.94747 1.96195 1.98925 2.01860 Alpha virt. eigenvalues -- 2.04119 2.07689 2.09513 2.13524 2.14782 Alpha virt. eigenvalues -- 2.16214 2.17683 2.21056 2.22149 2.23682 Alpha virt. eigenvalues -- 2.25213 2.26105 2.26583 2.28118 2.30116 Alpha virt. eigenvalues -- 2.32125 2.32952 2.35888 2.36129 2.37925 Alpha virt. eigenvalues -- 2.40399 2.41796 2.44419 2.44907 2.46980 Alpha virt. eigenvalues -- 2.52307 2.55768 2.56927 2.61354 2.64120 Alpha virt. eigenvalues -- 2.72542 2.74254 2.74726 2.76990 2.78301 Alpha virt. eigenvalues -- 2.80618 2.81545 2.82802 2.83662 2.85135 Alpha virt. eigenvalues -- 2.86563 2.89621 2.91926 2.99942 3.02736 Alpha virt. eigenvalues -- 3.11922 3.20016 3.21935 3.23093 3.25866 Alpha virt. eigenvalues -- 3.27491 3.28713 3.32004 3.34364 3.38591 Alpha virt. eigenvalues -- 3.38825 3.41051 3.44243 3.45067 3.45797 Alpha virt. eigenvalues -- 3.49150 3.51518 3.53077 3.55012 3.55856 Alpha virt. eigenvalues -- 3.56940 3.59785 3.61053 3.62673 3.63864 Alpha virt. eigenvalues -- 3.64819 3.66622 3.68741 3.74363 3.75859 Alpha virt. eigenvalues -- 3.79421 3.81503 3.86305 3.89824 3.92625 Alpha virt. eigenvalues -- 4.18743 4.19584 4.21222 4.22548 4.23408 Alpha virt. eigenvalues -- 4.27965 4.31166 4.39651 4.41828 4.42433 Alpha virt. eigenvalues -- 4.46288 5.98010 6.39847 6.43018 6.48871 Alpha virt. eigenvalues -- 9.10149 9.10415 9.22902 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54144 11.68306 11.73865 23.84940 23.89957 Alpha virt. eigenvalues -- 23.96605 23.99100 24.01660 24.05158 66.89882 Alpha virt. eigenvalues -- 141.47704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564743 0.298176 0.093197 -0.119747 0.139056 -0.026652 2 Si 0.298176 11.496053 0.258563 -0.067751 -0.129659 -0.003284 3 C 0.093197 0.258563 5.712053 0.046302 -0.023888 0.011504 4 C -0.119747 -0.067751 0.046302 5.393336 0.110772 -0.036441 5 C 0.139056 -0.129659 -0.023888 0.110772 5.463177 0.411509 6 H -0.026652 -0.003284 0.011504 -0.036441 0.411509 0.605866 7 H -0.058928 0.025256 -0.015364 -0.033979 0.418916 -0.039907 8 H -0.000953 0.023480 -0.075288 0.467305 -0.075141 -0.008191 9 H 0.013572 0.002404 -0.018620 0.386957 -0.028240 -0.000984 10 H -0.010119 -0.016325 0.392706 -0.040256 0.015425 -0.000182 11 H -0.005405 -0.024266 0.394745 -0.029534 0.016632 -0.000179 12 F 0.034359 0.308746 0.027521 -0.021031 -0.021051 -0.000087 13 C -0.042834 0.287041 -0.027575 0.030095 -0.033921 -0.001326 14 C -0.020035 -0.043190 -0.017680 0.021629 0.033523 0.000578 15 H -0.002732 0.006689 -0.002706 -0.001673 -0.000417 0.000027 16 H 0.001400 -0.002548 0.000436 0.001056 -0.000637 -0.000002 17 H -0.002139 0.006498 0.000549 -0.004292 0.000586 0.000003 18 H -0.008910 -0.022776 -0.000565 -0.000530 0.000962 -0.000000 19 H 0.001391 -0.008300 -0.013271 -0.000731 -0.000767 0.000011 20 H 0.391214 -0.045925 -0.003204 0.014748 0.005478 -0.001836 21 H 0.397475 0.019590 -0.016304 0.021259 -0.085461 -0.011238 7 8 9 10 11 12 1 C -0.058928 -0.000953 0.013572 -0.010119 -0.005405 0.034359 2 Si 0.025256 0.023480 0.002404 -0.016325 -0.024266 0.308746 3 C -0.015364 -0.075288 -0.018620 0.392706 0.394745 0.027521 4 C -0.033979 0.467305 0.386957 -0.040256 -0.029534 -0.021031 5 C 0.418916 -0.075141 -0.028240 0.015425 0.016632 -0.021051 6 H -0.039907 -0.008191 -0.000984 -0.000182 -0.000179 -0.000087 7 H 0.592964 0.007947 -0.008201 0.000926 -0.000207 -0.000985 8 H 0.007947 0.599736 -0.039725 0.007417 -0.010789 -0.000140 9 H -0.008201 -0.039725 0.605397 -0.011751 -0.000572 -0.000026 10 H 0.000926 0.007417 -0.011751 0.561272 -0.030056 -0.002429 11 H -0.000207 -0.010789 -0.000572 -0.030056 0.572608 0.000768 12 F -0.000985 -0.000140 -0.000026 -0.002429 0.000768 9.230752 13 C -0.000026 -0.001039 -0.000669 -0.003033 0.007353 -0.063561 14 C -0.000440 -0.000163 -0.000053 0.003405 -0.006356 0.014820 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000144 0.000031 -0.000001 0.000881 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000398 19 H 0.000005 0.000039 -0.000004 0.000088 0.000713 0.000989 20 H -0.009021 -0.000137 -0.000196 -0.000029 0.000028 -0.001228 21 H 0.007824 0.000593 -0.000096 -0.000172 -0.000105 0.000801 13 14 15 16 17 18 1 C -0.042834 -0.020035 -0.002732 0.001400 -0.002139 -0.008910 2 Si 0.287041 -0.043190 0.006689 -0.002548 0.006498 -0.022776 3 C -0.027575 -0.017680 -0.002706 0.000436 0.000549 -0.000565 4 C 0.030095 0.021629 -0.001673 0.001056 -0.004292 -0.000530 5 C -0.033921 0.033523 -0.000417 -0.000637 0.000586 0.000962 6 H -0.001326 0.000578 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000026 -0.000440 0.000005 0.000000 0.000006 0.000010 8 H -0.001039 -0.000163 -0.000039 -0.000010 0.000144 0.000008 9 H -0.000669 -0.000053 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003033 0.003405 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007353 -0.006356 0.000118 -0.000100 0.000881 -0.000055 12 F -0.063561 0.014820 -0.000052 -0.000153 -0.000047 -0.000398 13 C 5.910805 -0.212955 -0.056984 -0.007551 -0.063262 0.408142 14 C -0.212955 5.461562 0.426763 0.384214 0.430425 -0.037757 15 H -0.056984 0.426763 0.575570 -0.031025 -0.034855 -0.005479 16 H -0.007551 0.384214 -0.031025 0.579819 -0.031272 -0.007509 17 H -0.063262 0.430425 -0.034855 -0.031272 0.573412 0.007673 18 H 0.408142 -0.037757 -0.005479 -0.007509 0.007673 0.572348 19 H 0.393519 -0.035519 0.007520 -0.008098 -0.004790 -0.031819 20 H -0.000871 0.004170 -0.000063 -0.000002 -0.000017 0.000079 21 H 0.006320 -0.009292 0.002332 -0.000077 0.000161 0.000772 19 20 21 1 C 0.001391 0.391214 0.397475 2 Si -0.008300 -0.045925 0.019590 3 C -0.013271 -0.003204 -0.016304 4 C -0.000731 0.014748 0.021259 5 C -0.000767 0.005478 -0.085461 6 H 0.000011 -0.001836 -0.011238 7 H 0.000005 -0.009021 0.007824 8 H 0.000039 -0.000137 0.000593 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000029 -0.000172 11 H 0.000713 0.000028 -0.000105 12 F 0.000989 -0.001228 0.000801 13 C 0.393519 -0.000871 0.006320 14 C -0.035519 0.004170 -0.009292 15 H 0.007520 -0.000063 0.002332 16 H -0.008098 -0.000002 -0.000077 17 H -0.004790 -0.000017 0.000161 18 H -0.031819 0.000079 0.000772 19 H 0.571036 -0.000090 -0.000058 20 H -0.000090 0.559455 -0.031385 21 H -0.000058 -0.031385 0.581029 Mulliken charges: 1 1 C -0.636127 2 Si 1.631527 3 C -0.723110 4 C -0.137492 5 C -0.216857 6 H 0.100813 7 H 0.113198 8 H 0.104946 9 H 0.100772 10 H 0.133192 11 H 0.113779 12 F -0.507569 13 C -0.527668 14 C -0.397649 15 H 0.117033 16 H 0.122059 17 H 0.120306 18 H 0.125848 19 H 0.128134 20 H 0.118830 21 H 0.116035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401262 2 Si 1.631527 3 C -0.476140 4 C 0.068226 5 C -0.002845 12 F -0.507569 13 C -0.273686 14 C -0.038251 APT charges: 1 1 C -0.292233 2 Si 1.590025 3 C -0.289864 4 C 0.116899 5 C 0.116171 6 H -0.056305 7 H -0.040391 8 H -0.042673 9 H -0.055388 10 H -0.016302 11 H -0.003834 12 F -0.713566 13 C -0.273335 14 C 0.085147 15 H -0.014468 16 H -0.033083 17 H -0.014686 18 H -0.021452 19 H -0.022409 20 H -0.010161 21 H -0.008092 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310486 2 Si 1.590025 3 C -0.310000 4 C 0.018839 5 C 0.019475 12 F -0.713566 13 C -0.317196 14 C 0.022911 Electronic spatial extent (au): = 1261.2045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1652 Y= -1.8952 Z= 0.2282 Tot= 1.9160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2563 YY= -63.2991 ZZ= -57.1682 XY= 0.8944 XZ= -0.1513 YZ= 0.5739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6516 YY= -4.3913 ZZ= 1.7397 XY= 0.8944 XZ= -0.1513 YZ= 0.5739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6824 YYY= 2.5505 ZZZ= -1.8590 XYY= 1.7580 XXY= 7.0837 XXZ= -1.5619 XZZ= -2.3470 YZZ= 6.5653 YYZ= 1.9549 XYZ= -1.0459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5127 YYYY= -476.8903 ZZZZ= -333.1647 XXXY= -3.2408 XXXZ= -2.7921 YYYX= -1.4618 YYYZ= 0.1699 ZZZX= 1.1879 ZZZY= -3.4273 XXYY= -232.4745 XXZZ= -211.0856 YYZZ= -123.8141 XXYZ= -2.4966 YYXZ= 1.3397 ZZXY= -1.3137 N-N= 4.865754467986D+02 E-N=-2.449453064943D+03 KE= 6.240365137920D+02 Exact polarizability: 102.801 -1.148 85.414 0.120 0.997 86.922 Approx polarizability: 131.225 -1.703 123.871 -0.058 -0.036 124.107 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 0.000073945 -0.000322132 -0.001076272 2 14 0.000010332 0.000028628 0.000022041 3 6 -0.000411090 -0.000377142 -0.001196094 4 6 0.003698261 0.001643759 -0.002394717 5 6 -0.000553316 0.004155211 -0.002607113 6 1 0.001986983 -0.001943441 0.002050553 7 1 -0.001416254 -0.002211374 0.000528507 8 1 -0.000860470 -0.002152240 0.000477423 9 1 -0.002848738 0.000518777 0.001883007 10 1 -0.000270117 -0.000455344 0.000308977 11 1 0.000709513 0.000805339 0.000906695 12 9 -0.000005153 -0.000006371 0.000006602 13 6 0.000003884 -0.000002210 -0.000004482 14 6 0.000151294 0.000021856 0.000144774 15 1 -0.000047821 0.000041197 -0.000094982 16 1 -0.000135625 -0.000027484 0.000007867 17 1 0.000031750 -0.000036446 -0.000060657 18 1 -0.000001744 0.000000612 0.000004324 19 1 -0.000000208 0.000000825 0.000000174 20 1 0.000149524 0.000849671 0.000779751 21 1 -0.000264951 -0.000531692 0.000313623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155211 RMS 0.001197653 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 486.5834766692 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000059 -0.000099 0.000137 Rot= 1.000000 0.000004 0.000016 0.000021 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) = -626.034400107 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.63247096D+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= 6.63D+01 1.75D+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= 4.45D+00 2.50D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.77D-02 2.87D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.54D-07 5.00D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.68D-10 1.41D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.96D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.08D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.70 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 -- -66.10964 -24.64783 -10.17156 -10.17095 -10.17075 Alpha occ. eigenvalues -- -10.16099 -10.15304 -10.15225 -5.27960 -3.64041 Alpha occ. eigenvalues -- -3.63688 -3.63621 -1.16477 -0.80771 -0.76290 Alpha occ. eigenvalues -- -0.71201 -0.65127 -0.62393 -0.57009 -0.51307 Alpha occ. eigenvalues -- -0.47247 -0.46827 -0.45081 -0.43876 -0.43142 Alpha occ. eigenvalues -- -0.42212 -0.41148 -0.37848 -0.37630 -0.36803 Alpha occ. eigenvalues -- -0.35921 -0.35472 -0.34040 -0.33050 -0.28894 Alpha occ. eigenvalues -- -0.28347 Alpha virt. eigenvalues -- -0.00842 0.00791 0.01415 0.01736 0.02562 Alpha virt. eigenvalues -- 0.03856 0.04258 0.04939 0.05357 0.05669 Alpha virt. eigenvalues -- 0.06877 0.07184 0.07508 0.08867 0.09007 Alpha virt. eigenvalues -- 0.09890 0.10224 0.10446 0.10902 0.12181 Alpha virt. eigenvalues -- 0.12247 0.12927 0.13111 0.13618 0.14207 Alpha virt. eigenvalues -- 0.14398 0.14945 0.15253 0.16151 0.17418 Alpha virt. eigenvalues -- 0.17595 0.18220 0.19600 0.20325 0.20773 Alpha virt. eigenvalues -- 0.21178 0.21904 0.22986 0.23771 0.24691 Alpha virt. eigenvalues -- 0.25503 0.26355 0.27779 0.28762 0.29164 Alpha virt. eigenvalues -- 0.29826 0.30378 0.31741 0.33210 0.34113 Alpha virt. eigenvalues -- 0.34243 0.34806 0.35677 0.36662 0.38196 Alpha virt. eigenvalues -- 0.38778 0.39352 0.41743 0.42020 0.43335 Alpha virt. eigenvalues -- 0.44572 0.46482 0.46952 0.47244 0.48664 Alpha virt. eigenvalues -- 0.52118 0.53043 0.53811 0.54478 0.55792 Alpha virt. eigenvalues -- 0.56764 0.57626 0.59125 0.60166 0.61178 Alpha virt. eigenvalues -- 0.62029 0.62485 0.63690 0.64059 0.65560 Alpha virt. eigenvalues -- 0.66408 0.67430 0.67758 0.70196 0.71129 Alpha virt. eigenvalues -- 0.71567 0.72953 0.73686 0.74234 0.74961 Alpha virt. eigenvalues -- 0.75143 0.75300 0.77359 0.78788 0.81029 Alpha virt. eigenvalues -- 0.82268 0.84556 0.87346 0.89132 0.90699 Alpha virt. eigenvalues -- 0.91405 0.93581 0.95352 0.96963 1.01117 Alpha virt. eigenvalues -- 1.02402 1.04582 1.05703 1.07072 1.09985 Alpha virt. eigenvalues -- 1.12105 1.14557 1.17282 1.18958 1.20850 Alpha virt. eigenvalues -- 1.23251 1.23723 1.25503 1.27666 1.29238 Alpha virt. eigenvalues -- 1.30109 1.31261 1.31625 1.34051 1.38589 Alpha virt. eigenvalues -- 1.38831 1.39729 1.40008 1.41711 1.45643 Alpha virt. eigenvalues -- 1.47302 1.48567 1.49192 1.50209 1.52296 Alpha virt. eigenvalues -- 1.58036 1.66661 1.67328 1.69533 1.70851 Alpha virt. eigenvalues -- 1.72903 1.76204 1.79944 1.81843 1.83312 Alpha virt. eigenvalues -- 1.84450 1.85627 1.86260 1.88333 1.89808 Alpha virt. eigenvalues -- 1.92610 1.94753 1.96216 1.99089 2.01686 Alpha virt. eigenvalues -- 2.04311 2.07595 2.09391 2.13618 2.14741 Alpha virt. eigenvalues -- 2.16229 2.17669 2.21211 2.22270 2.23642 Alpha virt. eigenvalues -- 2.25174 2.26007 2.26508 2.28148 2.30276 Alpha virt. eigenvalues -- 2.32160 2.33104 2.35773 2.36339 2.37944 Alpha virt. eigenvalues -- 2.40324 2.41668 2.44617 2.44979 2.46960 Alpha virt. eigenvalues -- 2.52197 2.55894 2.56789 2.61370 2.64125 Alpha virt. eigenvalues -- 2.72548 2.74208 2.74794 2.77052 2.78324 Alpha virt. eigenvalues -- 2.80585 2.81620 2.82735 2.83674 2.85118 Alpha virt. eigenvalues -- 2.86586 2.89653 2.91883 2.99956 3.02759 Alpha virt. eigenvalues -- 3.11913 3.19980 3.22033 3.23060 3.25814 Alpha virt. eigenvalues -- 3.27658 3.28558 3.32030 3.34391 3.38633 Alpha virt. eigenvalues -- 3.38833 3.41034 3.44279 3.44976 3.45821 Alpha virt. eigenvalues -- 3.49102 3.51578 3.53046 3.55047 3.55906 Alpha virt. eigenvalues -- 3.56961 3.59686 3.61096 3.62660 3.63823 Alpha virt. eigenvalues -- 3.64899 3.66580 3.68759 3.74353 3.75837 Alpha virt. eigenvalues -- 3.79433 3.81469 3.86296 3.89828 3.92635 Alpha virt. eigenvalues -- 4.18966 4.19418 4.21309 4.22486 4.23417 Alpha virt. eigenvalues -- 4.27760 4.31458 4.39683 4.41850 4.42498 Alpha virt. eigenvalues -- 4.46300 5.98016 6.39845 6.43014 6.48869 Alpha virt. eigenvalues -- 9.10148 9.10413 9.22900 9.28032 9.46733 Alpha virt. eigenvalues -- 11.54148 11.68301 11.73873 23.84967 23.89971 Alpha virt. eigenvalues -- 23.96737 23.99109 24.01610 24.05184 66.89882 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566758 0.297883 0.092962 -0.119501 0.139363 -0.027768 2 Si 0.297883 11.496593 0.258752 -0.066714 -0.131056 -0.003011 3 C 0.092962 0.258752 5.708332 0.046340 -0.022919 0.011968 4 C -0.119501 -0.066714 0.046340 5.392694 0.109233 -0.038330 5 C 0.139363 -0.131056 -0.022919 0.109233 5.465736 0.412748 6 H -0.027768 -0.003011 0.011968 -0.038330 0.412748 0.606860 7 H -0.057964 0.025362 -0.015747 -0.031875 0.416527 -0.039803 8 H -0.000607 0.023746 -0.076372 0.469522 -0.077143 -0.008177 9 H 0.013179 0.001996 -0.017368 0.386241 -0.026679 -0.000995 10 H -0.010132 -0.016066 0.392622 -0.039837 0.015221 -0.000184 11 H -0.005419 -0.024277 0.395003 -0.029201 0.016758 -0.000181 12 F 0.034538 0.308680 0.027421 -0.020967 -0.021131 -0.000084 13 C -0.042721 0.287760 -0.027828 0.029845 -0.034288 -0.001361 14 C -0.020059 -0.043672 -0.017327 0.021438 0.033904 0.000588 15 H -0.002733 0.006712 -0.002695 -0.001679 -0.000443 0.000027 16 H 0.001414 -0.002516 0.000429 0.001059 -0.000648 -0.000002 17 H -0.002166 0.006425 0.000544 -0.004273 0.000613 0.000003 18 H -0.008940 -0.022849 -0.000559 -0.000516 0.000979 -0.000000 19 H 0.001377 -0.008233 -0.013268 -0.000738 -0.000781 0.000010 20 H 0.390725 -0.046141 -0.003157 0.014552 0.005673 -0.001853 21 H 0.397700 0.019500 -0.016215 0.021416 -0.086178 -0.011236 7 8 9 10 11 12 1 C -0.057964 -0.000607 0.013179 -0.010132 -0.005419 0.034538 2 Si 0.025362 0.023746 0.001996 -0.016066 -0.024277 0.308680 3 C -0.015747 -0.076372 -0.017368 0.392622 0.395003 0.027421 4 C -0.031875 0.469522 0.386241 -0.039837 -0.029201 -0.020967 5 C 0.416527 -0.077143 -0.026679 0.015221 0.016758 -0.021131 6 H -0.039803 -0.008177 -0.000995 -0.000184 -0.000181 -0.000084 7 H 0.592264 0.007952 -0.008218 0.000919 -0.000216 -0.001003 8 H 0.007952 0.600394 -0.039907 0.007409 -0.010795 -0.000141 9 H -0.008218 -0.039907 0.604381 -0.011752 -0.000571 -0.000024 10 H 0.000919 0.007409 -0.011752 0.561526 -0.030249 -0.002442 11 H -0.000216 -0.010795 -0.000571 -0.030249 0.572357 0.000757 12 F -0.001003 -0.000141 -0.000024 -0.002442 0.000757 9.230706 13 C 0.000030 -0.000929 -0.000651 -0.003009 0.007319 -0.063564 14 C -0.000459 -0.000259 -0.000062 0.003386 -0.006232 0.014844 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000146 0.000030 0.000000 0.000873 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000396 19 H 0.000005 0.000038 -0.000004 0.000087 0.000716 0.000985 20 H -0.009012 -0.000129 -0.000195 -0.000027 0.000028 -0.001215 21 H 0.007836 0.000600 -0.000093 -0.000172 -0.000107 0.000803 13 14 15 16 17 18 1 C -0.042721 -0.020059 -0.002733 0.001414 -0.002166 -0.008940 2 Si 0.287760 -0.043672 0.006712 -0.002516 0.006425 -0.022849 3 C -0.027828 -0.017327 -0.002695 0.000429 0.000544 -0.000559 4 C 0.029845 0.021438 -0.001679 0.001059 -0.004273 -0.000516 5 C -0.034288 0.033904 -0.000443 -0.000648 0.000613 0.000979 6 H -0.001361 0.000588 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000030 -0.000459 0.000005 0.000000 0.000007 0.000010 8 H -0.000929 -0.000259 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000651 -0.000062 -0.000002 -0.000001 0.000030 0.000008 10 H -0.003009 0.003386 -0.000030 0.000002 0.000000 -0.000051 11 H 0.007319 -0.006232 0.000118 -0.000101 0.000873 -0.000055 12 F -0.063564 0.014844 -0.000052 -0.000153 -0.000047 -0.000396 13 C 5.910723 -0.213051 -0.056904 -0.007597 -0.063268 0.408229 14 C -0.213051 5.461687 0.426720 0.384161 0.430470 -0.037763 15 H -0.056904 0.426720 0.575458 -0.031029 -0.034841 -0.005476 16 H -0.007597 0.384161 -0.031029 0.579908 -0.031266 -0.007509 17 H -0.063268 0.430470 -0.034841 -0.031266 0.573419 0.007672 18 H 0.408229 -0.037763 -0.005476 -0.007509 0.007672 0.572323 19 H 0.393499 -0.035521 0.007519 -0.008100 -0.004789 -0.031820 20 H -0.000921 0.004179 -0.000064 -0.000002 -0.000017 0.000080 21 H 0.006389 -0.009388 0.002342 -0.000077 0.000162 0.000774 19 20 21 1 C 0.001377 0.390725 0.397700 2 Si -0.008233 -0.046141 0.019500 3 C -0.013268 -0.003157 -0.016215 4 C -0.000738 0.014552 0.021416 5 C -0.000781 0.005673 -0.086178 6 H 0.000010 -0.001853 -0.011236 7 H 0.000005 -0.009012 0.007836 8 H 0.000038 -0.000129 0.000600 9 H -0.000004 -0.000195 -0.000093 10 H 0.000087 -0.000027 -0.000172 11 H 0.000716 0.000028 -0.000107 12 F 0.000985 -0.001215 0.000803 13 C 0.393499 -0.000921 0.006389 14 C -0.035521 0.004179 -0.009388 15 H 0.007519 -0.000064 0.002342 16 H -0.008100 -0.000002 -0.000077 17 H -0.004789 -0.000017 0.000162 18 H -0.031820 0.000080 0.000774 19 H 0.571063 -0.000090 -0.000057 20 H -0.000090 0.559699 -0.031216 21 H -0.000057 -0.031216 0.580818 Mulliken charges: 1 1 C -0.637889 2 Si 1.631125 3 C -0.720918 4 C -0.138711 5 C -0.215487 6 H 0.100782 7 H 0.113379 8 H 0.104695 9 H 0.100686 10 H 0.132779 11 H 0.113478 12 F -0.507517 13 C -0.527705 14 C -0.397584 15 H 0.117088 16 H 0.122037 17 H 0.120304 18 H 0.125850 19 H 0.128103 20 H 0.119105 21 H 0.116400 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402384 2 Si 1.631125 3 C -0.474661 4 C 0.066670 5 C -0.001326 12 F -0.507517 13 C -0.273751 14 C -0.038156 APT charges: 1 1 C -0.290639 2 Si 1.590068 3 C -0.291559 4 C 0.115121 5 C 0.117543 6 H -0.059006 7 H -0.038911 8 H -0.043866 9 H -0.052545 10 H -0.016339 11 H -0.002796 12 F -0.713673 13 C -0.273382 14 C 0.085258 15 H -0.014383 16 H -0.033187 17 H -0.014753 18 H -0.021398 19 H -0.022446 20 H -0.010926 21 H -0.008182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309747 2 Si 1.590068 3 C -0.310694 4 C 0.018711 5 C 0.019627 12 F -0.713673 13 C -0.317226 14 C 0.022935 Electronic spatial extent (au): = 1261.1626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1582 Y= -1.8844 Z= 0.2112 Tot= 1.9028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2288 YY= -63.3157 ZZ= -57.1683 XY= 0.9131 XZ= -0.1948 YZ= 0.5926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6755 YY= -4.4114 ZZ= 1.7359 XY= 0.9131 XZ= -0.1948 YZ= 0.5926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5440 YYY= 2.6307 ZZZ= -2.0473 XYY= 1.7571 XXY= 7.1343 XXZ= -1.7161 XZZ= -2.3456 YZZ= 6.5695 YYZ= 1.9019 XYZ= -0.9862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.9898 YYYY= -477.1651 ZZZZ= -333.1663 XXXY= -3.1029 XXXZ= -3.3881 YYYX= -1.3282 YYYZ= 0.3057 ZZZX= 0.8023 ZZZY= -3.2678 XXYY= -232.4551 XXZZ= -211.0686 YYZZ= -123.8274 XXYZ= -2.3232 YYXZ= 1.1931 ZZXY= -1.2947 N-N= 4.865834766692D+02 E-N=-2.449471083040D+03 KE= 6.240388427378D+02 Exact polarizability: 102.701 -1.211 85.467 0.303 0.913 86.920 Approx polarizability: 131.104 -1.782 123.940 0.147 -0.147 124.102 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 -0.000072282 0.000313008 0.001067305 2 14 -0.000010829 -0.000028325 -0.000020441 3 6 0.000420346 0.000387519 0.001210125 4 6 -0.003779820 -0.001568465 0.002449138 5 6 0.000443324 -0.004155070 0.002552464 6 1 -0.001919314 0.001880443 -0.001985871 7 1 0.001456544 0.002268817 -0.000539641 8 1 0.000842723 0.002102833 -0.000470777 9 1 0.002946595 -0.000538450 -0.001948906 10 1 0.000271408 0.000461381 -0.000308613 11 1 -0.000718874 -0.000811963 -0.000919270 12 9 0.000005460 0.000006568 -0.000001598 13 6 -0.000003692 0.000002434 0.000005658 14 6 -0.000151330 -0.000021911 -0.000146754 15 1 0.000047910 -0.000043183 0.000092496 16 1 0.000135435 0.000027354 -0.000010041 17 1 -0.000031840 0.000037889 0.000057701 18 1 0.000001911 -0.000002154 -0.000002288 19 1 0.000000214 0.000001041 0.000001598 20 1 -0.000147625 -0.000844741 -0.000769363 21 1 0.000263736 0.000524974 -0.000312924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155070 RMS 0.001200930 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 486.5730943649 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000151 0.000012 0.000012 Rot= 1.000000 0.000005 -0.000003 0.000021 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) = -626.034399920 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 0.62774609D+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= 6.64D+01 1.75D+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= 4.46D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.57D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.64D-07 5.14D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.03D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.74 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 -- -66.10967 -24.64784 -10.17178 -10.17089 -10.17076 Alpha occ. eigenvalues -- -10.16115 -10.15276 -10.15265 -5.27964 -3.64044 Alpha occ. eigenvalues -- -3.63691 -3.63624 -1.16478 -0.80773 -0.76287 Alpha occ. eigenvalues -- -0.71202 -0.65126 -0.62389 -0.57007 -0.51309 Alpha occ. eigenvalues -- -0.47219 -0.46860 -0.45114 -0.43822 -0.43129 Alpha occ. eigenvalues -- -0.42208 -0.41161 -0.37820 -0.37633 -0.36816 Alpha occ. eigenvalues -- -0.35961 -0.35475 -0.34035 -0.33049 -0.28884 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00847 0.00790 0.01408 0.01736 0.02548 Alpha virt. eigenvalues -- 0.03855 0.04258 0.04940 0.05360 0.05667 Alpha virt. eigenvalues -- 0.06873 0.07174 0.07509 0.08866 0.09004 Alpha virt. eigenvalues -- 0.09896 0.10220 0.10450 0.10899 0.12179 Alpha virt. eigenvalues -- 0.12237 0.12920 0.13107 0.13627 0.14200 Alpha virt. eigenvalues -- 0.14384 0.14938 0.15258 0.16144 0.17427 Alpha virt. eigenvalues -- 0.17641 0.18219 0.19554 0.20283 0.20770 Alpha virt. eigenvalues -- 0.21182 0.21863 0.22981 0.23788 0.24738 Alpha virt. eigenvalues -- 0.25459 0.26354 0.27775 0.28792 0.29167 Alpha virt. eigenvalues -- 0.29821 0.30376 0.31744 0.33210 0.34111 Alpha virt. eigenvalues -- 0.34237 0.34828 0.35665 0.36654 0.38188 Alpha virt. eigenvalues -- 0.38768 0.39369 0.41724 0.42010 0.43332 Alpha virt. eigenvalues -- 0.44557 0.46453 0.46945 0.47248 0.48656 Alpha virt. eigenvalues -- 0.52113 0.53022 0.53799 0.54468 0.55800 Alpha virt. eigenvalues -- 0.56751 0.57494 0.59127 0.60151 0.61196 Alpha virt. eigenvalues -- 0.62018 0.62563 0.63772 0.64073 0.65549 Alpha virt. eigenvalues -- 0.66344 0.67383 0.67787 0.70179 0.71161 Alpha virt. eigenvalues -- 0.71506 0.72972 0.73754 0.74218 0.74957 Alpha virt. eigenvalues -- 0.75097 0.75285 0.77347 0.78799 0.81033 Alpha virt. eigenvalues -- 0.82282 0.84555 0.87351 0.89118 0.90698 Alpha virt. eigenvalues -- 0.91402 0.93581 0.95359 0.96953 1.01125 Alpha virt. eigenvalues -- 1.02384 1.04551 1.05726 1.07078 1.09976 Alpha virt. eigenvalues -- 1.12118 1.14538 1.17289 1.18974 1.20850 Alpha virt. eigenvalues -- 1.23238 1.23715 1.25486 1.27671 1.29216 Alpha virt. eigenvalues -- 1.30099 1.31243 1.31612 1.34042 1.38583 Alpha virt. eigenvalues -- 1.38822 1.39739 1.39974 1.41717 1.45638 Alpha virt. eigenvalues -- 1.47308 1.48578 1.49179 1.50195 1.52301 Alpha virt. eigenvalues -- 1.58025 1.66627 1.67300 1.69505 1.70854 Alpha virt. eigenvalues -- 1.73025 1.76186 1.79916 1.81793 1.83311 Alpha virt. eigenvalues -- 1.84375 1.85655 1.86220 1.88274 1.89860 Alpha virt. eigenvalues -- 1.92626 1.94775 1.96115 1.98966 2.01767 Alpha virt. eigenvalues -- 2.04179 2.07633 2.09462 2.13474 2.14720 Alpha virt. eigenvalues -- 2.16153 2.17832 2.21124 2.22195 2.23721 Alpha virt. eigenvalues -- 2.25192 2.26028 2.26649 2.28030 2.30051 Alpha virt. eigenvalues -- 2.32019 2.32832 2.35845 2.36124 2.38429 Alpha virt. eigenvalues -- 2.40333 2.41720 2.44448 2.44871 2.47025 Alpha virt. eigenvalues -- 2.52212 2.55804 2.56850 2.61391 2.64097 Alpha virt. eigenvalues -- 2.72611 2.74158 2.74757 2.76986 2.78307 Alpha virt. eigenvalues -- 2.80608 2.81576 2.82761 2.83677 2.85106 Alpha virt. eigenvalues -- 2.86565 2.89622 2.91909 2.99942 3.02745 Alpha virt. eigenvalues -- 3.11834 3.19927 3.21947 3.22958 3.25952 Alpha virt. eigenvalues -- 3.27600 3.28624 3.32135 3.34379 3.38598 Alpha virt. eigenvalues -- 3.38838 3.41036 3.44256 3.45010 3.45788 Alpha virt. eigenvalues -- 3.49131 3.51582 3.53057 3.55049 3.55893 Alpha virt. eigenvalues -- 3.56953 3.59746 3.61082 3.62663 3.63852 Alpha virt. eigenvalues -- 3.64862 3.66596 3.68765 3.74364 3.75849 Alpha virt. eigenvalues -- 3.79425 3.81476 3.86251 3.89819 3.92600 Alpha virt. eigenvalues -- 4.18866 4.19477 4.21380 4.21663 4.23933 Alpha virt. eigenvalues -- 4.27888 4.31301 4.39685 4.41818 4.42426 Alpha virt. eigenvalues -- 4.46289 5.98009 6.39844 6.43013 6.48868 Alpha virt. eigenvalues -- 9.10147 9.10412 9.22899 9.28028 9.46732 Alpha virt. eigenvalues -- 11.54143 11.68299 11.73866 23.84942 23.89898 Alpha virt. eigenvalues -- 23.96647 23.99107 24.01566 24.05147 66.89880 Alpha virt. eigenvalues -- 141.47706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565255 0.297847 0.092772 -0.119471 0.139511 -0.027263 2 Si 0.297847 11.495952 0.258212 -0.066831 -0.130260 -0.003194 3 C 0.092772 0.258212 5.710308 0.046567 -0.023004 0.011728 4 C -0.119471 -0.066831 0.046567 5.392853 0.109597 -0.037406 5 C 0.139511 -0.130260 -0.023004 0.109597 5.464432 0.412253 6 H -0.027263 -0.003194 0.011728 -0.037406 0.412253 0.606330 7 H -0.058388 0.025291 -0.015550 -0.032905 0.417665 -0.039856 8 H -0.000738 0.023620 -0.075867 0.468457 -0.076217 -0.008184 9 H 0.013336 0.002175 -0.018017 0.386613 -0.027388 -0.000992 10 H -0.010097 -0.016115 0.392566 -0.039927 0.015235 -0.000183 11 H -0.005427 -0.024315 0.394930 -0.029565 0.016755 -0.000181 12 F 0.034405 0.308700 0.027448 -0.020987 -0.021067 -0.000085 13 C -0.042961 0.287978 -0.027409 0.029594 -0.034048 -0.001337 14 C -0.019716 -0.043294 -0.017591 0.021769 0.033493 0.000586 15 H -0.002734 0.006658 -0.002748 -0.001663 -0.000421 0.000026 16 H 0.001416 -0.002361 0.000453 0.001047 -0.000651 -0.000002 17 H -0.002122 0.006252 0.000505 -0.004200 0.000574 0.000003 18 H -0.008936 -0.022948 -0.000560 -0.000511 0.000966 -0.000000 19 H 0.001397 -0.008368 -0.013305 -0.000719 -0.000776 0.000010 20 H 0.391021 -0.045950 -0.003187 0.014646 0.005568 -0.001843 21 H 0.397663 0.019535 -0.016254 0.021316 -0.085837 -0.011237 7 8 9 10 11 12 1 C -0.058388 -0.000738 0.013336 -0.010097 -0.005427 0.034405 2 Si 0.025291 0.023620 0.002175 -0.016115 -0.024315 0.308700 3 C -0.015550 -0.075867 -0.018017 0.392566 0.394930 0.027448 4 C -0.032905 0.468457 0.386613 -0.039927 -0.029565 -0.020987 5 C 0.417665 -0.076217 -0.027388 0.015235 0.016755 -0.021067 6 H -0.039856 -0.008184 -0.000992 -0.000183 -0.000181 -0.000085 7 H 0.592583 0.007950 -0.008209 0.000921 -0.000212 -0.000994 8 H 0.007950 0.600102 -0.039809 0.007411 -0.010794 -0.000141 9 H -0.008209 -0.039809 0.604844 -0.011747 -0.000573 -0.000025 10 H 0.000921 0.007411 -0.011747 0.561308 -0.030122 -0.002438 11 H -0.000212 -0.010794 -0.000573 -0.030122 0.572544 0.000766 12 F -0.000994 -0.000141 -0.000025 -0.002438 0.000766 9.230677 13 C 0.000001 -0.000977 -0.000654 -0.003012 0.007327 -0.063486 14 C -0.000448 -0.000215 -0.000057 0.003384 -0.006310 0.014808 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000152 17 H 0.000006 0.000141 0.000031 -0.000001 0.000875 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000401 19 H 0.000005 0.000038 -0.000004 0.000088 0.000715 0.000983 20 H -0.009013 -0.000133 -0.000195 -0.000027 0.000028 -0.001225 21 H 0.007828 0.000595 -0.000094 -0.000172 -0.000106 0.000803 13 14 15 16 17 18 1 C -0.042961 -0.019716 -0.002734 0.001416 -0.002122 -0.008936 2 Si 0.287978 -0.043294 0.006658 -0.002361 0.006252 -0.022948 3 C -0.027409 -0.017591 -0.002748 0.000453 0.000505 -0.000560 4 C 0.029594 0.021769 -0.001663 0.001047 -0.004200 -0.000511 5 C -0.034048 0.033493 -0.000421 -0.000651 0.000574 0.000966 6 H -0.001337 0.000586 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000001 -0.000448 0.000005 0.000000 0.000006 0.000010 8 H -0.000977 -0.000215 -0.000040 -0.000009 0.000141 0.000008 9 H -0.000654 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003012 0.003384 -0.000029 0.000002 -0.000001 -0.000051 11 H 0.007327 -0.006310 0.000119 -0.000100 0.000875 -0.000055 12 F -0.063486 0.014808 -0.000052 -0.000152 -0.000048 -0.000401 13 C 5.907989 -0.210726 -0.056393 -0.008792 -0.062402 0.408560 14 C -0.210726 5.459115 0.426609 0.384427 0.430193 -0.038040 15 H -0.056393 0.426609 0.575121 -0.030894 -0.034994 -0.005487 16 H -0.008792 0.384427 -0.030894 0.580628 -0.031169 -0.007501 17 H -0.062402 0.430193 -0.034994 -0.031169 0.572909 0.007672 18 H 0.408560 -0.038040 -0.005487 -0.007501 0.007672 0.572257 19 H 0.393789 -0.035693 0.007515 -0.008086 -0.004801 -0.031794 20 H -0.000889 0.004168 -0.000064 -0.000002 -0.000017 0.000079 21 H 0.006343 -0.009342 0.002331 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001397 0.391021 0.397663 2 Si -0.008368 -0.045950 0.019535 3 C -0.013305 -0.003187 -0.016254 4 C -0.000719 0.014646 0.021316 5 C -0.000776 0.005568 -0.085837 6 H 0.000010 -0.001843 -0.011237 7 H 0.000005 -0.009013 0.007828 8 H 0.000038 -0.000133 0.000595 9 H -0.000004 -0.000195 -0.000094 10 H 0.000088 -0.000027 -0.000172 11 H 0.000715 0.000028 -0.000106 12 F 0.000983 -0.001225 0.000803 13 C 0.393789 -0.000889 0.006343 14 C -0.035693 0.004168 -0.009342 15 H 0.007515 -0.000064 0.002331 16 H -0.008086 -0.000002 -0.000077 17 H -0.004801 -0.000017 0.000162 18 H -0.031794 0.000079 0.000773 19 H 0.570932 -0.000090 -0.000058 20 H -0.000090 0.559499 -0.031312 21 H -0.000058 -0.031312 0.580935 Mulliken charges: 1 1 C -0.636770 2 Si 1.631417 3 C -0.721996 4 C -0.138273 5 C -0.216380 6 H 0.100825 7 H 0.113307 8 H 0.104800 9 H 0.100760 10 H 0.133006 11 H 0.113699 12 F -0.507487 13 C -0.528494 14 C -0.397119 15 H 0.117137 16 H 0.121824 17 H 0.120431 18 H 0.125949 19 H 0.128221 20 H 0.118939 21 H 0.116206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401626 2 Si 1.631417 3 C -0.475290 4 C 0.067287 5 C -0.002248 12 F -0.507487 13 C -0.274324 14 C -0.037727 APT charges: 1 1 C -0.291647 2 Si 1.590505 3 C -0.290576 4 C 0.116023 5 C 0.116840 6 H -0.057680 7 H -0.039631 8 H -0.043291 9 H -0.053974 10 H -0.016256 11 H -0.003556 12 F -0.713886 13 C -0.273292 14 C 0.085947 15 H -0.013995 16 H -0.035029 17 H -0.014042 18 H -0.021474 19 H -0.022401 20 H -0.010404 21 H -0.008182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310233 2 Si 1.590505 3 C -0.310388 4 C 0.018759 5 C 0.019529 12 F -0.713886 13 C -0.317168 14 C 0.022882 Electronic spatial extent (au): = 1261.3033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1522 Y= -1.8897 Z= 0.2190 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2819 YY= -63.3036 ZZ= -57.1688 XY= 0.8922 XZ= -0.1684 YZ= 0.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6362 YY= -4.3855 ZZ= 1.7493 XY= 0.8922 XZ= -0.1684 YZ= 0.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4001 YYY= 2.5760 ZZZ= -1.9497 XYY= 1.7949 XXY= 7.1767 XXZ= -1.6556 XZZ= -2.3237 YZZ= 6.5723 YYZ= 1.9262 XYZ= -1.0237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.2698 YYYY= -476.9281 ZZZZ= -333.0962 XXXY= -3.4922 XXXZ= -3.0192 YYYX= -1.4913 YYYZ= 0.2485 ZZZX= 1.0250 ZZZY= -3.3372 XXYY= -232.6657 XXZZ= -211.1650 YYZZ= -123.8079 XXYZ= -2.3791 YYXZ= 1.2869 ZZXY= -1.3327 N-N= 4.865730943649D+02 E-N=-2.449446142891D+03 KE= 6.240353616282D+02 Exact polarizability: 102.918 -1.106 85.437 0.209 0.946 86.878 Approx polarizability: 131.343 -1.650 123.896 0.050 -0.106 124.022 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 -0.000075764 -0.000364772 -0.000254646 2 14 0.000004833 0.000035204 0.000011055 3 6 -0.000450804 -0.000576263 -0.000272279 4 6 -0.000017878 -0.000051925 0.000012767 5 6 -0.000013220 -0.000076709 0.000041871 6 1 -0.000024108 0.000022616 -0.000027428 7 1 0.000034757 0.000052566 -0.000011659 8 1 0.000022685 0.000050052 -0.000013492 9 1 0.000000017 -0.000001741 -0.000002057 10 1 0.000127303 0.000206970 -0.000163571 11 1 0.000329596 0.000378108 0.000431192 12 9 0.000005417 -0.000003218 0.000000737 13 6 -0.000459298 0.000416011 0.000245060 14 6 -0.006788292 0.001291040 0.000872978 15 1 0.000719578 -0.000724964 0.001754616 16 1 0.004978375 0.000982816 -0.000153896 17 1 0.001083921 -0.001540992 -0.002481165 18 1 0.000285787 -0.000332767 -0.000534470 19 1 0.000158563 -0.000121192 0.000291574 20 1 0.000052485 0.000307696 0.000291531 21 1 0.000026049 0.000051464 -0.000038718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006788292 RMS 0.001199892 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 486.5858162947 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000151 -0.000012 -0.000012 Rot= 1.000000 -0.000005 0.000003 -0.000021 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) = -626.034398897 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63159718D+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= 6.62D+01 1.75D+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= 4.46D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.53D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.57D-07 5.02D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.73D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.58D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.66 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 -- -66.10961 -24.64780 -10.17169 -10.17083 -10.17073 Alpha occ. eigenvalues -- -10.16084 -10.15280 -10.15246 -5.27958 -3.64038 Alpha occ. eigenvalues -- -3.63685 -3.63618 -1.16474 -0.80766 -0.76298 Alpha occ. eigenvalues -- -0.71195 -0.65125 -0.62400 -0.56999 -0.51304 Alpha occ. eigenvalues -- -0.47212 -0.46861 -0.45057 -0.43918 -0.43134 Alpha occ. eigenvalues -- -0.42223 -0.41145 -0.37870 -0.37613 -0.36808 Alpha occ. eigenvalues -- -0.35881 -0.35469 -0.34041 -0.33040 -0.28906 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00837 0.00791 0.01420 0.01735 0.02569 Alpha virt. eigenvalues -- 0.03856 0.04260 0.04938 0.05362 0.05668 Alpha virt. eigenvalues -- 0.06876 0.07187 0.07508 0.08871 0.09009 Alpha virt. eigenvalues -- 0.09887 0.10225 0.10443 0.10897 0.12183 Alpha virt. eigenvalues -- 0.12262 0.12930 0.13104 0.13631 0.14218 Alpha virt. eigenvalues -- 0.14398 0.14943 0.15252 0.16147 0.17418 Alpha virt. eigenvalues -- 0.17553 0.18211 0.19575 0.20383 0.20787 Alpha virt. eigenvalues -- 0.21182 0.21972 0.22979 0.23743 0.24739 Alpha virt. eigenvalues -- 0.25467 0.26355 0.27781 0.28738 0.29153 Alpha virt. eigenvalues -- 0.29825 0.30378 0.31738 0.33201 0.34116 Alpha virt. eigenvalues -- 0.34240 0.34811 0.35666 0.36665 0.38207 Alpha virt. eigenvalues -- 0.38783 0.39362 0.41740 0.42035 0.43341 Alpha virt. eigenvalues -- 0.44576 0.46518 0.46957 0.47236 0.48667 Alpha virt. eigenvalues -- 0.52124 0.53056 0.53804 0.54479 0.55805 Alpha virt. eigenvalues -- 0.56766 0.57710 0.59145 0.60172 0.61133 Alpha virt. eigenvalues -- 0.62008 0.62435 0.63758 0.64069 0.65532 Alpha virt. eigenvalues -- 0.66403 0.67408 0.67768 0.70194 0.71194 Alpha virt. eigenvalues -- 0.71543 0.72955 0.73637 0.74217 0.74974 Alpha virt. eigenvalues -- 0.75104 0.75326 0.77356 0.78787 0.81007 Alpha virt. eigenvalues -- 0.82251 0.84563 0.87337 0.89132 0.90712 Alpha virt. eigenvalues -- 0.91386 0.93604 0.95333 0.96960 1.01130 Alpha virt. eigenvalues -- 1.02406 1.04600 1.05713 1.07077 1.09989 Alpha virt. eigenvalues -- 1.12121 1.14535 1.17278 1.18944 1.20863 Alpha virt. eigenvalues -- 1.23273 1.23726 1.25531 1.27677 1.29239 Alpha virt. eigenvalues -- 1.30111 1.31273 1.31625 1.34064 1.38586 Alpha virt. eigenvalues -- 1.38846 1.39742 1.39997 1.41724 1.45641 Alpha virt. eigenvalues -- 1.47300 1.48577 1.49200 1.50201 1.52304 Alpha virt. eigenvalues -- 1.58035 1.66695 1.67332 1.69529 1.70855 Alpha virt. eigenvalues -- 1.72774 1.76237 1.79959 1.81888 1.83352 Alpha virt. eigenvalues -- 1.84431 1.85619 1.86258 1.88337 1.89862 Alpha virt. eigenvalues -- 1.92622 1.94726 1.96298 1.99054 2.01782 Alpha virt. eigenvalues -- 2.04249 2.07643 2.09454 2.13653 2.14803 Alpha virt. eigenvalues -- 2.16282 2.17513 2.21146 2.22221 2.23601 Alpha virt. eigenvalues -- 2.25226 2.26065 2.26454 2.28207 2.30338 Alpha virt. eigenvalues -- 2.32264 2.33272 2.35841 2.36271 2.37505 Alpha virt. eigenvalues -- 2.40391 2.41744 2.44575 2.45012 2.46912 Alpha virt. eigenvalues -- 2.52291 2.55840 2.56857 2.61324 2.64142 Alpha virt. eigenvalues -- 2.72464 2.74308 2.74766 2.77066 2.78319 Alpha virt. eigenvalues -- 2.80598 2.81597 2.82777 2.83657 2.85145 Alpha virt. eigenvalues -- 2.86587 2.89653 2.91902 2.99957 3.02748 Alpha virt. eigenvalues -- 3.11998 3.20074 3.22023 3.23204 3.25730 Alpha virt. eigenvalues -- 3.27546 3.28637 3.31906 3.34374 3.38624 Alpha virt. eigenvalues -- 3.38822 3.41047 3.44269 3.45034 3.45829 Alpha virt. eigenvalues -- 3.49120 3.51515 3.53067 3.55011 3.55873 Alpha virt. eigenvalues -- 3.56947 3.59723 3.61066 3.62672 3.63835 Alpha virt. eigenvalues -- 3.64857 3.66607 3.68742 3.74353 3.75848 Alpha virt. eigenvalues -- 3.79431 3.81496 3.86350 3.89834 3.92660 Alpha virt. eigenvalues -- 4.18814 4.19476 4.20811 4.23109 4.23600 Alpha virt. eigenvalues -- 4.27889 4.31322 4.39639 4.41828 4.42459 Alpha virt. eigenvalues -- 4.46298 5.98017 6.39849 6.43018 6.48872 Alpha virt. eigenvalues -- 9.10151 9.10416 9.22903 9.28035 9.46735 Alpha virt. eigenvalues -- 11.54149 11.68308 11.73872 23.84956 23.90037 Alpha virt. eigenvalues -- 23.96697 23.99109 24.01725 24.05166 66.89883 Alpha virt. eigenvalues -- 141.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566252 0.298222 0.093384 -0.119782 0.138902 -0.027170 2 Si 0.298222 11.496713 0.259108 -0.067642 -0.130479 -0.003106 3 C 0.093384 0.259108 5.710067 0.046104 -0.023820 0.011740 4 C -0.119782 -0.067642 0.046104 5.393171 0.110439 -0.037371 5 C 0.138902 -0.130479 -0.023820 0.110439 5.464542 0.412028 6 H -0.027170 -0.003106 0.011740 -0.037371 0.412028 0.606384 7 H -0.058499 0.025330 -0.015555 -0.032960 0.417769 -0.039857 8 H -0.000817 0.023610 -0.075794 0.468366 -0.076078 -0.008184 9 H 0.013409 0.002222 -0.017982 0.386601 -0.027529 -0.000989 10 H -0.010154 -0.016272 0.392762 -0.040171 0.015410 -0.000183 11 H -0.005397 -0.024233 0.394820 -0.029168 0.016634 -0.000180 12 F 0.034493 0.308729 0.027493 -0.021009 -0.021117 -0.000085 13 C -0.042591 0.286806 -0.027989 0.030341 -0.034164 -0.001350 14 C -0.020384 -0.043554 -0.017421 0.021300 0.033943 0.000581 15 H -0.002731 0.006739 -0.002654 -0.001688 -0.000437 0.000027 16 H 0.001398 -0.002692 0.000414 0.001068 -0.000635 -0.000002 17 H -0.002186 0.006675 0.000586 -0.004364 0.000626 0.000003 18 H -0.008916 -0.022679 -0.000564 -0.000535 0.000975 -0.000000 19 H 0.001371 -0.008166 -0.013236 -0.000749 -0.000772 0.000011 20 H 0.390919 -0.046119 -0.003174 0.014654 0.005585 -0.001847 21 H 0.397512 0.019559 -0.016265 0.021357 -0.085808 -0.011237 7 8 9 10 11 12 1 C -0.058499 -0.000817 0.013409 -0.010154 -0.005397 0.034493 2 Si 0.025330 0.023610 0.002222 -0.016272 -0.024233 0.308729 3 C -0.015555 -0.075794 -0.017982 0.392762 0.394820 0.027493 4 C -0.032960 0.468366 0.386601 -0.040171 -0.029168 -0.021009 5 C 0.417769 -0.076078 -0.027529 0.015410 0.016634 -0.021117 6 H -0.039857 -0.008184 -0.000989 -0.000183 -0.000180 -0.000085 7 H 0.592641 0.007950 -0.008210 0.000923 -0.000211 -0.000994 8 H 0.007950 0.600026 -0.039826 0.007415 -0.010791 -0.000141 9 H -0.008210 -0.039826 0.604922 -0.011756 -0.000571 -0.000025 10 H 0.000923 0.007415 -0.011756 0.561493 -0.030184 -0.002432 11 H -0.000211 -0.010791 -0.000571 -0.030184 0.572420 0.000759 12 F -0.000994 -0.000141 -0.000025 -0.002432 0.000759 9.230780 13 C 0.000003 -0.000991 -0.000665 -0.003031 0.007345 -0.063636 14 C -0.000451 -0.000207 -0.000057 0.003407 -0.006278 0.014855 15 H 0.000005 -0.000040 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000154 17 H 0.000006 0.000149 0.000031 0.000001 0.000878 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000055 -0.000393 19 H 0.000005 0.000039 -0.000004 0.000087 0.000714 0.000990 20 H -0.009021 -0.000133 -0.000196 -0.000028 0.000028 -0.001217 21 H 0.007832 0.000599 -0.000095 -0.000172 -0.000106 0.000801 13 14 15 16 17 18 1 C -0.042591 -0.020384 -0.002731 0.001398 -0.002186 -0.008916 2 Si 0.286806 -0.043554 0.006739 -0.002692 0.006675 -0.022679 3 C -0.027989 -0.017421 -0.002654 0.000414 0.000586 -0.000564 4 C 0.030341 0.021300 -0.001688 0.001068 -0.004364 -0.000535 5 C -0.034164 0.033943 -0.000437 -0.000635 0.000626 0.000975 6 H -0.001350 0.000581 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000003 -0.000451 0.000005 0.000000 0.000006 0.000010 8 H -0.000991 -0.000207 -0.000040 -0.000009 0.000149 0.000008 9 H -0.000665 -0.000057 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003031 0.003407 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007345 -0.006278 0.000117 -0.000101 0.000878 -0.000055 12 F -0.063636 0.014855 -0.000052 -0.000154 -0.000047 -0.000393 13 C 5.913521 -0.215255 -0.057495 -0.006342 -0.064119 0.407813 14 C -0.215255 5.464019 0.426886 0.383917 0.430697 -0.037479 15 H -0.057495 0.426886 0.575908 -0.031158 -0.034702 -0.005468 16 H -0.006342 0.383917 -0.031158 0.579129 -0.031364 -0.007517 17 H -0.064119 0.430697 -0.034702 -0.031364 0.573935 0.007672 18 H 0.407813 -0.037479 -0.005468 -0.007517 0.007672 0.572411 19 H 0.393231 -0.035344 0.007523 -0.008112 -0.004778 -0.031844 20 H -0.000903 0.004182 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006367 -0.009337 0.002343 -0.000078 0.000160 0.000773 19 20 21 1 C 0.001371 0.390919 0.397512 2 Si -0.008166 -0.046119 0.019559 3 C -0.013236 -0.003174 -0.016265 4 C -0.000749 0.014654 0.021357 5 C -0.000772 0.005585 -0.085808 6 H 0.000011 -0.001847 -0.011237 7 H 0.000005 -0.009021 0.007832 8 H 0.000039 -0.000133 0.000599 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000028 -0.000172 11 H 0.000714 0.000028 -0.000106 12 F 0.000990 -0.001217 0.000801 13 C 0.393231 -0.000903 0.006367 14 C -0.035344 0.004182 -0.009337 15 H 0.007523 -0.000063 0.002343 16 H -0.008112 -0.000002 -0.000078 17 H -0.004778 -0.000017 0.000160 18 H -0.031844 0.000080 0.000773 19 H 0.571164 -0.000090 -0.000058 20 H -0.000090 0.559655 -0.031290 21 H -0.000058 -0.031290 0.580915 Mulliken charges: 1 1 C -0.637235 2 Si 1.631231 3 C -0.722025 4 C -0.137964 5 C -0.216014 6 H 0.100787 7 H 0.113283 8 H 0.104849 9 H 0.100716 10 H 0.132963 11 H 0.113560 12 F -0.507599 13 C -0.526897 14 C -0.398019 15 H 0.116972 16 H 0.122238 17 H 0.120158 18 H 0.125750 19 H 0.128019 20 H 0.118998 21 H 0.116228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402009 2 Si 1.631231 3 C -0.475502 4 C 0.067602 5 C -0.001943 12 F -0.507599 13 C -0.273128 14 C -0.038652 APT charges: 1 1 C -0.291217 2 Si 1.589595 3 C -0.290840 4 C 0.115979 5 C 0.116853 6 H -0.057615 7 H -0.039665 8 H -0.043243 9 H -0.053945 10 H -0.016389 11 H -0.003074 12 F -0.713356 13 C -0.273453 14 C 0.084513 15 H -0.014859 16 H -0.031277 17 H -0.015410 18 H -0.021369 19 H -0.022448 20 H -0.010684 21 H -0.008097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309998 2 Si 1.589595 3 C -0.310303 4 C 0.018791 5 C 0.019573 12 F -0.713356 13 C -0.317270 14 C 0.022967 Electronic spatial extent (au): = 1261.0641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1707 Y= -1.8897 Z= 0.2203 Tot= 1.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2033 YY= -63.3113 ZZ= -57.1677 XY= 0.9143 XZ= -0.1777 YZ= 0.5820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6908 YY= -4.4172 ZZ= 1.7264 XY= 0.9143 XZ= -0.1777 YZ= 0.5820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8183 YYY= 2.6057 ZZZ= -1.9566 XYY= 1.7225 XXY= 7.0432 XXZ= -1.6222 XZZ= -2.3681 YZZ= 6.5624 YYZ= 1.9304 XYZ= -1.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.2393 YYYY= -477.1285 ZZZZ= -333.2347 XXXY= -2.8662 XXXZ= -3.1591 YYYX= -1.3050 YYYZ= 0.2273 ZZZX= 0.9656 ZZZY= -3.3577 XXYY= -232.2678 XXZZ= -210.9882 YYZZ= -123.8335 XXYZ= -2.4400 YYXZ= 1.2456 ZZXY= -1.2773 N-N= 4.865858162947D+02 E-N=-2.449477978887D+03 KE= 6.240399974638D+02 Exact polarizability: 102.585 -1.251 85.443 0.213 0.965 86.964 Approx polarizability: 130.987 -1.833 123.914 0.039 -0.077 124.186 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 0.000075682 0.000361005 0.000254570 2 14 -0.000003691 -0.000035263 -0.000009508 3 6 0.000452312 0.000580838 0.000275896 4 6 0.000017718 0.000053320 -0.000013948 5 6 0.000013159 0.000075337 -0.000042124 6 1 0.000024182 -0.000025240 0.000026257 7 1 -0.000034599 -0.000053460 0.000013398 8 1 -0.000022822 -0.000049470 0.000010225 9 1 -0.000000170 0.000003978 0.000000289 10 1 -0.000127159 -0.000202569 0.000164775 11 1 -0.000331782 -0.000376318 -0.000434747 12 9 -0.000005556 0.000003385 0.000004311 13 6 0.000458955 -0.000421867 -0.000246308 14 6 0.007005371 -0.001168945 -0.000844229 15 1 -0.000709257 0.000708893 -0.001723403 16 1 -0.005231106 -0.001040491 0.000159124 17 1 -0.001057138 0.001496500 0.002406230 18 1 -0.000287129 0.000332938 0.000540001 19 1 -0.000158857 0.000123148 -0.000290743 20 1 -0.000052168 -0.000310535 -0.000288022 21 1 -0.000025944 -0.000055185 0.000037957 ------------------------------------------------------------------- Cartesian Forces: Max 0.007005371 RMS 0.001230315 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 486.5973622499 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000014 0.000019 -0.000145 Rot= 1.000000 -0.000036 0.000032 -0.000002 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) = -626.034399009 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.63160658D+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= 6.63D+01 1.75D+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= 4.46D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.76D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.61D-07 4.98D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.48D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.11D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.22D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.67 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 -- -66.10963 -24.64781 -10.17167 -10.17082 -10.17073 Alpha occ. eigenvalues -- -10.16101 -10.15260 -10.15231 -5.27959 -3.64040 Alpha occ. eigenvalues -- -3.63687 -3.63620 -1.16474 -0.80769 -0.76293 Alpha occ. eigenvalues -- -0.71212 -0.65135 -0.62398 -0.57008 -0.51314 Alpha occ. eigenvalues -- -0.47219 -0.46872 -0.45100 -0.43855 -0.43137 Alpha occ. eigenvalues -- -0.42213 -0.41156 -0.37838 -0.37627 -0.36818 Alpha occ. eigenvalues -- -0.35928 -0.35476 -0.34047 -0.33048 -0.28891 Alpha occ. eigenvalues -- -0.28345 Alpha virt. eigenvalues -- -0.00840 0.00791 0.01415 0.01732 0.02564 Alpha virt. eigenvalues -- 0.03857 0.04258 0.04939 0.05371 0.05665 Alpha virt. eigenvalues -- 0.06876 0.07184 0.07511 0.08868 0.09009 Alpha virt. eigenvalues -- 0.09890 0.10222 0.10455 0.10905 0.12186 Alpha virt. eigenvalues -- 0.12248 0.12928 0.13102 0.13633 0.14211 Alpha virt. eigenvalues -- 0.14400 0.14946 0.15251 0.16149 0.17418 Alpha virt. eigenvalues -- 0.17616 0.18214 0.19557 0.20347 0.20773 Alpha virt. eigenvalues -- 0.21197 0.21907 0.22991 0.23775 0.24747 Alpha virt. eigenvalues -- 0.25470 0.26360 0.27782 0.28779 0.29158 Alpha virt. eigenvalues -- 0.29818 0.30378 0.31745 0.33217 0.34119 Alpha virt. eigenvalues -- 0.34246 0.34816 0.35670 0.36658 0.38204 Alpha virt. eigenvalues -- 0.38763 0.39366 0.41720 0.42031 0.43332 Alpha virt. eigenvalues -- 0.44586 0.46492 0.46956 0.47247 0.48658 Alpha virt. eigenvalues -- 0.52106 0.53028 0.53798 0.54472 0.55802 Alpha virt. eigenvalues -- 0.56776 0.57585 0.59134 0.60165 0.61178 Alpha virt. eigenvalues -- 0.62022 0.62487 0.63793 0.64111 0.65563 Alpha virt. eigenvalues -- 0.66361 0.67438 0.67801 0.70208 0.71192 Alpha virt. eigenvalues -- 0.71524 0.72966 0.73732 0.74204 0.74979 Alpha virt. eigenvalues -- 0.75130 0.75321 0.77357 0.78782 0.81017 Alpha virt. eigenvalues -- 0.82257 0.84535 0.87353 0.89140 0.90706 Alpha virt. eigenvalues -- 0.91378 0.93593 0.95358 0.96952 1.01140 Alpha virt. eigenvalues -- 1.02403 1.04586 1.05710 1.07095 1.09992 Alpha virt. eigenvalues -- 1.12118 1.14530 1.17289 1.18950 1.20857 Alpha virt. eigenvalues -- 1.23258 1.23719 1.25518 1.27661 1.29225 Alpha virt. eigenvalues -- 1.30128 1.31269 1.31617 1.34061 1.38582 Alpha virt. eigenvalues -- 1.38827 1.39739 1.39987 1.41730 1.45648 Alpha virt. eigenvalues -- 1.47291 1.48593 1.49192 1.50213 1.52305 Alpha virt. eigenvalues -- 1.58037 1.66667 1.67342 1.69591 1.70835 Alpha virt. eigenvalues -- 1.72947 1.76222 1.79976 1.81839 1.83316 Alpha virt. eigenvalues -- 1.84368 1.85655 1.86263 1.88361 1.89908 Alpha virt. eigenvalues -- 1.92615 1.94792 1.96191 1.99048 2.01837 Alpha virt. eigenvalues -- 2.04249 2.07628 2.09482 2.13573 2.14780 Alpha virt. eigenvalues -- 2.16214 2.17703 2.21154 2.22247 2.23726 Alpha virt. eigenvalues -- 2.25267 2.26085 2.26553 2.28177 2.30227 Alpha virt. eigenvalues -- 2.32150 2.33110 2.35943 2.36295 2.38027 Alpha virt. eigenvalues -- 2.40433 2.41761 2.44587 2.45009 2.46859 Alpha virt. eigenvalues -- 2.52297 2.55886 2.56912 2.61380 2.64135 Alpha virt. eigenvalues -- 2.72554 2.74233 2.74754 2.77047 2.78325 Alpha virt. eigenvalues -- 2.80617 2.81584 2.82754 2.83692 2.85125 Alpha virt. eigenvalues -- 2.86595 2.89575 2.91910 2.99952 3.02734 Alpha virt. eigenvalues -- 3.11914 3.20033 3.22021 3.23102 3.25849 Alpha virt. eigenvalues -- 3.27567 3.28643 3.32036 3.34352 3.38646 Alpha virt. eigenvalues -- 3.38794 3.41058 3.44235 3.44993 3.45804 Alpha virt. eigenvalues -- 3.49127 3.51542 3.53058 3.55050 3.55884 Alpha virt. eigenvalues -- 3.56958 3.59742 3.61099 3.62659 3.63857 Alpha virt. eigenvalues -- 3.64861 3.66587 3.68755 3.74328 3.75825 Alpha virt. eigenvalues -- 3.79382 3.81482 3.86318 3.89895 3.92665 Alpha virt. eigenvalues -- 4.18932 4.19568 4.21231 4.22331 4.23788 Alpha virt. eigenvalues -- 4.28027 4.31340 4.39739 4.41844 4.42507 Alpha virt. eigenvalues -- 4.46339 5.98015 6.39849 6.43017 6.48872 Alpha virt. eigenvalues -- 9.10151 9.10415 9.22904 9.28032 9.46737 Alpha virt. eigenvalues -- 11.54144 11.68305 11.73869 23.85030 23.89968 Alpha virt. eigenvalues -- 23.96749 23.99220 24.01659 24.05298 66.89884 Alpha virt. eigenvalues -- 141.47710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564547 0.298168 0.093130 -0.119551 0.139272 -0.027212 2 Si 0.298168 11.495700 0.259180 -0.067383 -0.130126 -0.003144 3 C 0.093130 0.259180 5.709051 0.046127 -0.023289 0.011697 4 C -0.119551 -0.067383 0.046127 5.392847 0.110345 -0.037378 5 C 0.139272 -0.130126 -0.023289 0.110345 5.463548 0.412170 6 H -0.027212 -0.003144 0.011697 -0.037378 0.412170 0.606379 7 H -0.058485 0.025290 -0.015515 -0.033033 0.417875 -0.039864 8 H -0.000839 0.023565 -0.075564 0.468055 -0.075915 -0.008187 9 H 0.013400 0.002215 -0.018080 0.386715 -0.027554 -0.000990 10 H -0.010155 -0.016429 0.393152 -0.040510 0.015479 -0.000182 11 H -0.005345 -0.023984 0.394607 -0.028668 0.016459 -0.000179 12 F 0.034430 0.308760 0.027463 -0.020995 -0.021124 -0.000085 13 C -0.042314 0.287382 -0.028361 0.030267 -0.034255 -0.001340 14 C -0.020201 -0.043271 -0.017087 0.021264 0.033795 0.000581 15 H -0.002658 0.006572 -0.002743 -0.001621 -0.000475 0.000026 16 H 0.001412 -0.002513 0.000423 0.001064 -0.000647 -0.000002 17 H -0.002194 0.006539 0.000684 -0.004404 0.000651 0.000003 18 H -0.008889 -0.022771 -0.000495 -0.000557 0.000988 -0.000000 19 H 0.001363 -0.008332 -0.013341 -0.000708 -0.000788 0.000010 20 H 0.391147 -0.045768 -0.003224 0.014669 0.005567 -0.001841 21 H 0.397653 0.019518 -0.016213 0.021230 -0.085754 -0.011244 7 8 9 10 11 12 1 C -0.058485 -0.000839 0.013400 -0.010155 -0.005345 0.034430 2 Si 0.025290 0.023565 0.002215 -0.016429 -0.023984 0.308760 3 C -0.015515 -0.075564 -0.018080 0.393152 0.394607 0.027463 4 C -0.033033 0.468055 0.386715 -0.040510 -0.028668 -0.020995 5 C 0.417875 -0.075915 -0.027554 0.015479 0.016459 -0.021124 6 H -0.039864 -0.008187 -0.000990 -0.000182 -0.000179 -0.000085 7 H 0.592594 0.007953 -0.008208 0.000923 -0.000210 -0.000993 8 H 0.007953 0.600085 -0.039827 0.007416 -0.010794 -0.000140 9 H -0.008208 -0.039827 0.604941 -0.011758 -0.000569 -0.000025 10 H 0.000923 0.007416 -0.011758 0.561604 -0.030237 -0.002423 11 H -0.000210 -0.010794 -0.000569 -0.030237 0.572190 0.000750 12 F -0.000993 -0.000140 -0.000025 -0.002423 0.000750 9.230717 13 C -0.000007 -0.001006 -0.000654 -0.003066 0.007376 -0.063548 14 C -0.000445 -0.000192 -0.000063 0.003412 -0.006277 0.014832 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000120 -0.000052 16 H 0.000000 -0.000010 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000006 0.000150 0.000031 0.000001 0.000870 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000057 -0.000390 19 H 0.000005 0.000039 -0.000004 0.000088 0.000718 0.000978 20 H -0.009006 -0.000133 -0.000195 -0.000027 0.000029 -0.001238 21 H 0.007831 0.000603 -0.000095 -0.000171 -0.000106 0.000804 13 14 15 16 17 18 1 C -0.042314 -0.020201 -0.002658 0.001412 -0.002194 -0.008889 2 Si 0.287382 -0.043271 0.006572 -0.002513 0.006539 -0.022771 3 C -0.028361 -0.017087 -0.002743 0.000423 0.000684 -0.000495 4 C 0.030267 0.021264 -0.001621 0.001064 -0.004404 -0.000557 5 C -0.034255 0.033795 -0.000475 -0.000647 0.000651 0.000988 6 H -0.001340 0.000581 0.000026 -0.000002 0.000003 -0.000000 7 H -0.000007 -0.000445 0.000005 0.000000 0.000006 0.000010 8 H -0.001006 -0.000192 -0.000041 -0.000010 0.000150 0.000008 9 H -0.000654 -0.000063 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003066 0.003412 -0.000029 0.000002 0.000001 -0.000051 11 H 0.007376 -0.006277 0.000120 -0.000101 0.000870 -0.000057 12 F -0.063548 0.014832 -0.000052 -0.000153 -0.000047 -0.000390 13 C 5.910101 -0.212467 -0.055847 -0.007773 -0.064159 0.407830 14 C -0.212467 5.460869 0.426237 0.384283 0.430890 -0.037455 15 H -0.055847 0.426237 0.574936 -0.031123 -0.034860 -0.005490 16 H -0.007773 0.384283 -0.031123 0.579953 -0.031146 -0.007496 17 H -0.064159 0.430890 -0.034860 -0.031146 0.573863 0.007668 18 H 0.407830 -0.037455 -0.005490 -0.007496 0.007668 0.572268 19 H 0.393986 -0.035928 0.007523 -0.008109 -0.004776 -0.031814 20 H -0.000874 0.004164 -0.000066 -0.000002 -0.000017 0.000079 21 H 0.006276 -0.009320 0.002322 -0.000077 0.000160 0.000773 19 20 21 1 C 0.001363 0.391147 0.397653 2 Si -0.008332 -0.045768 0.019518 3 C -0.013341 -0.003224 -0.016213 4 C -0.000708 0.014669 0.021230 5 C -0.000788 0.005567 -0.085754 6 H 0.000010 -0.001841 -0.011244 7 H 0.000005 -0.009006 0.007831 8 H 0.000039 -0.000133 0.000603 9 H -0.000004 -0.000195 -0.000095 10 H 0.000088 -0.000027 -0.000171 11 H 0.000718 0.000029 -0.000106 12 F 0.000978 -0.001238 0.000804 13 C 0.393986 -0.000874 0.006276 14 C -0.035928 0.004164 -0.009320 15 H 0.007523 -0.000066 0.002322 16 H -0.008109 -0.000002 -0.000077 17 H -0.004776 -0.000017 0.000160 18 H -0.031814 0.000079 0.000773 19 H 0.571101 -0.000090 -0.000057 20 H -0.000090 0.559415 -0.031365 21 H -0.000057 -0.031365 0.581118 Mulliken charges: 1 1 C -0.636680 2 Si 1.630834 3 C -0.721601 4 C -0.137776 5 C -0.216225 6 H 0.100782 7 H 0.113272 8 H 0.104774 9 H 0.100713 10 H 0.132963 11 H 0.113407 12 F -0.507521 13 C -0.527548 14 C -0.397619 15 H 0.117267 16 H 0.122013 17 H 0.120089 18 H 0.125832 19 H 0.128135 20 H 0.118776 21 H 0.116113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401792 2 Si 1.630834 3 C -0.475230 4 C 0.067711 5 C -0.002171 12 F -0.507521 13 C -0.273581 14 C -0.038250 APT charges: 1 1 C -0.291957 2 Si 1.590092 3 C -0.291425 4 C 0.116152 5 C 0.116973 6 H -0.057605 7 H -0.039667 8 H -0.043221 9 H -0.054016 10 H -0.016596 11 H -0.002376 12 F -0.713638 13 C -0.273411 14 C 0.085286 15 H -0.013479 16 H -0.033380 17 H -0.015521 18 H -0.021244 19 H -0.022648 20 H -0.010039 21 H -0.008281 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310277 2 Si 1.590092 3 C -0.310397 4 C 0.018915 5 C 0.019701 12 F -0.713638 13 C -0.317303 14 C 0.022907 Electronic spatial extent (au): = 1261.1437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1620 Y= -1.8904 Z= 0.2270 Tot= 1.9109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2501 YY= -63.3045 ZZ= -57.1563 XY= 0.9005 XZ= -0.1892 YZ= 0.5765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6535 YY= -4.4008 ZZ= 1.7473 XY= 0.9005 XZ= -0.1892 YZ= 0.5765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5950 YYY= 2.5829 ZZZ= -1.9138 XYY= 1.7680 XXY= 7.1224 XXZ= -1.5715 XZZ= -2.3512 YZZ= 6.5574 YYZ= 1.9623 XYZ= -0.9813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4467 YYYY= -476.9876 ZZZZ= -332.9364 XXXY= -3.2197 XXXZ= -3.2287 YYYX= -1.4273 YYYZ= 0.1831 ZZZX= 0.9419 ZZZY= -3.3526 XXYY= -232.5045 XXZZ= -211.0442 YYZZ= -123.7778 XXYZ= -2.4939 YYXZ= 1.1894 ZZXY= -1.3024 N-N= 4.865973622499D+02 E-N=-2.449502554829D+03 KE= 6.240435242293D+02 Exact polarizability: 102.766 -1.180 85.416 0.161 0.936 86.842 Approx polarizability: 131.166 -1.753 123.862 -0.061 -0.115 123.998 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 -0.000322638 -0.001447518 -0.000938513 2 14 0.000059309 -0.000004566 -0.000065526 3 6 0.001885568 0.002392227 0.001131623 4 6 0.000391804 0.000427435 -0.000244113 5 6 -0.000073771 -0.000019202 -0.000039271 6 1 0.000030056 -0.000033082 0.000035627 7 1 0.000025780 0.000040207 -0.000013609 8 1 -0.000179176 -0.000443898 0.000105148 9 1 -0.000223425 0.000046164 0.000147587 10 1 -0.000549461 -0.000873035 0.000696676 11 1 -0.001363812 -0.001548289 -0.001794395 12 9 -0.000003965 0.000005386 0.000015748 13 6 -0.000104558 -0.000103878 -0.001785764 14 6 -0.001125358 -0.000177390 -0.005721245 15 1 0.001741205 -0.001540959 0.003428309 16 1 0.000667882 0.000122512 -0.000149514 17 1 -0.001280684 0.001600787 0.002446204 18 1 -0.000466043 0.000532874 0.000838382 19 1 0.000558010 -0.000432273 0.000969744 20 1 0.000208609 0.001195531 0.001126099 21 1 0.000124668 0.000260967 -0.000189198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721245 RMS 0.001221308 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 486.5615176608 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000014 -0.000019 0.000145 Rot= 1.000000 0.000036 -0.000032 0.000002 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) = -626.034399482 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 0.62783335D+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= 6.63D+01 1.74D+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= 4.46D+00 2.55D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.79D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 5.18D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.74D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.99D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.14D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10966 -24.64784 -10.17179 -10.17089 -10.17076 Alpha occ. eigenvalues -- -10.16098 -10.15296 -10.15280 -5.27962 -3.64042 Alpha occ. eigenvalues -- -3.63690 -3.63622 -1.16477 -0.80771 -0.76292 Alpha occ. eigenvalues -- -0.71186 -0.65116 -0.62391 -0.56999 -0.51299 Alpha occ. eigenvalues -- -0.47212 -0.46848 -0.45071 -0.43884 -0.43127 Alpha occ. eigenvalues -- -0.42218 -0.41150 -0.37849 -0.37624 -0.36806 Alpha occ. eigenvalues -- -0.35913 -0.35467 -0.34029 -0.33041 -0.28900 Alpha occ. eigenvalues -- -0.28349 Alpha virt. eigenvalues -- -0.00845 0.00790 0.01414 0.01739 0.02553 Alpha virt. eigenvalues -- 0.03854 0.04260 0.04939 0.05351 0.05670 Alpha virt. eigenvalues -- 0.06872 0.07177 0.07505 0.08869 0.09004 Alpha virt. eigenvalues -- 0.09893 0.10222 0.10437 0.10891 0.12177 Alpha virt. eigenvalues -- 0.12251 0.12923 0.13109 0.13625 0.14207 Alpha virt. eigenvalues -- 0.14382 0.14936 0.15259 0.16142 0.17429 Alpha virt. eigenvalues -- 0.17573 0.18218 0.19574 0.20322 0.20783 Alpha virt. eigenvalues -- 0.21167 0.21924 0.22967 0.23758 0.24730 Alpha virt. eigenvalues -- 0.25456 0.26350 0.27774 0.28753 0.29162 Alpha virt. eigenvalues -- 0.29828 0.30377 0.31738 0.33194 0.34109 Alpha virt. eigenvalues -- 0.34232 0.34824 0.35661 0.36661 0.38191 Alpha virt. eigenvalues -- 0.38789 0.39365 0.41744 0.42015 0.43342 Alpha virt. eigenvalues -- 0.44547 0.46479 0.46946 0.47236 0.48664 Alpha virt. eigenvalues -- 0.52132 0.53051 0.53805 0.54475 0.55803 Alpha virt. eigenvalues -- 0.56742 0.57621 0.59138 0.60157 0.61153 Alpha virt. eigenvalues -- 0.62006 0.62495 0.63737 0.64030 0.65526 Alpha virt. eigenvalues -- 0.66381 0.67352 0.67755 0.70167 0.71165 Alpha virt. eigenvalues -- 0.71524 0.72965 0.73663 0.74226 0.74953 Alpha virt. eigenvalues -- 0.75076 0.75287 0.77347 0.78804 0.81024 Alpha virt. eigenvalues -- 0.82276 0.84582 0.87335 0.89110 0.90704 Alpha virt. eigenvalues -- 0.91410 0.93592 0.95335 0.96961 1.01115 Alpha virt. eigenvalues -- 1.02387 1.04564 1.05729 1.07059 1.09973 Alpha virt. eigenvalues -- 1.12121 1.14543 1.17277 1.18968 1.20856 Alpha virt. eigenvalues -- 1.23252 1.23722 1.25499 1.27688 1.29230 Alpha virt. eigenvalues -- 1.30083 1.31247 1.31620 1.34045 1.38587 Alpha virt. eigenvalues -- 1.38841 1.39742 1.39984 1.41710 1.45631 Alpha virt. eigenvalues -- 1.47318 1.48563 1.49187 1.50184 1.52300 Alpha virt. eigenvalues -- 1.58024 1.66654 1.67291 1.69441 1.70874 Alpha virt. eigenvalues -- 1.72849 1.76201 1.79900 1.81846 1.83347 Alpha virt. eigenvalues -- 1.84435 1.85621 1.86213 1.88248 1.89815 Alpha virt. eigenvalues -- 1.92636 1.94708 1.96220 1.98973 2.01711 Alpha virt. eigenvalues -- 2.04180 2.07648 2.09432 2.13559 2.14733 Alpha virt. eigenvalues -- 2.16227 2.17645 2.21115 2.22161 2.23595 Alpha virt. eigenvalues -- 2.25153 2.26006 2.26517 2.28073 2.30172 Alpha virt. eigenvalues -- 2.32138 2.32954 2.35754 2.36130 2.37908 Alpha virt. eigenvalues -- 2.40286 2.41705 2.44450 2.44877 2.47071 Alpha virt. eigenvalues -- 2.52210 2.55760 2.56797 2.61336 2.64105 Alpha virt. eigenvalues -- 2.72535 2.74231 2.74768 2.77003 2.78301 Alpha virt. eigenvalues -- 2.80588 2.81588 2.82781 2.83639 2.85127 Alpha virt. eigenvalues -- 2.86557 2.89697 2.91901 2.99944 3.02759 Alpha virt. eigenvalues -- 3.11909 3.19957 3.21946 3.23080 3.25837 Alpha virt. eigenvalues -- 3.27579 3.28619 3.31996 3.34402 3.38576 Alpha virt. eigenvalues -- 3.38865 3.41027 3.44289 3.45052 3.45812 Alpha virt. eigenvalues -- 3.49124 3.51555 3.53066 3.55010 3.55882 Alpha virt. eigenvalues -- 3.56943 3.59728 3.61050 3.62676 3.63830 Alpha virt. eigenvalues -- 3.64858 3.66615 3.68752 3.74388 3.75871 Alpha virt. eigenvalues -- 3.79472 3.81488 3.86282 3.89758 3.92595 Alpha virt. eigenvalues -- 4.18769 4.19402 4.20897 4.22586 4.23618 Alpha virt. eigenvalues -- 4.27750 4.31278 4.39598 4.41801 4.42385 Alpha virt. eigenvalues -- 4.46251 5.98011 6.39844 6.43015 6.48869 Alpha virt. eigenvalues -- 9.10147 9.10413 9.22899 9.28031 9.46731 Alpha virt. eigenvalues -- 11.54148 11.68302 11.73869 23.84869 23.89966 Alpha virt. eigenvalues -- 23.96596 23.98998 24.01627 24.05017 66.89880 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566949 0.297899 0.093029 -0.119704 0.139144 -0.027220 2 Si 0.297899 11.496926 0.258144 -0.067092 -0.130601 -0.003155 3 C 0.093029 0.258144 5.711320 0.046517 -0.023526 0.011772 4 C -0.119704 -0.067092 0.046517 5.393209 0.109685 -0.037399 5 C 0.139144 -0.130601 -0.023526 0.109685 5.465416 0.412110 6 H -0.027220 -0.003155 0.011772 -0.037399 0.412110 0.606336 7 H -0.058403 0.025330 -0.015590 -0.032831 0.417560 -0.039849 8 H -0.000716 0.023664 -0.076094 0.468767 -0.076379 -0.008181 9 H 0.013346 0.002181 -0.017918 0.386499 -0.027365 -0.000991 10 H -0.010096 -0.015958 0.392181 -0.039588 0.015166 -0.000184 11 H -0.005481 -0.024551 0.395127 -0.030058 0.016930 -0.000181 12 F 0.034468 0.308669 0.027478 -0.021002 -0.021059 -0.000085 13 C -0.043241 0.287405 -0.027045 0.029675 -0.033955 -0.001347 14 C -0.019895 -0.043566 -0.017921 0.021801 0.033633 0.000586 15 H -0.002809 0.006838 -0.002659 -0.001732 -0.000385 0.000027 16 H 0.001402 -0.002553 0.000442 0.001051 -0.000638 -0.000002 17 H -0.002113 0.006390 0.000410 -0.004162 0.000548 0.000003 18 H -0.008962 -0.022852 -0.000629 -0.000490 0.000953 -0.000000 19 H 0.001405 -0.008198 -0.013199 -0.000762 -0.000761 0.000011 20 H 0.390788 -0.046296 -0.003138 0.014631 0.005587 -0.001849 21 H 0.397526 0.019575 -0.016305 0.021443 -0.085892 -0.011231 7 8 9 10 11 12 1 C -0.058403 -0.000716 0.013346 -0.010096 -0.005481 0.034468 2 Si 0.025330 0.023664 0.002181 -0.015958 -0.024551 0.308669 3 C -0.015590 -0.076094 -0.017918 0.392181 0.395127 0.027478 4 C -0.032831 0.468767 0.386499 -0.039588 -0.030058 -0.021002 5 C 0.417560 -0.076379 -0.027365 0.015166 0.016930 -0.021059 6 H -0.039849 -0.008181 -0.000991 -0.000184 -0.000181 -0.000085 7 H 0.592631 0.007947 -0.008211 0.000921 -0.000213 -0.000996 8 H 0.007947 0.600042 -0.039808 0.007411 -0.010791 -0.000141 9 H -0.008211 -0.039808 0.604826 -0.011745 -0.000575 -0.000025 10 H 0.000921 0.007411 -0.011745 0.561198 -0.030069 -0.002447 11 H -0.000213 -0.010791 -0.000575 -0.030069 0.572786 0.000775 12 F -0.000996 -0.000141 -0.000025 -0.002447 0.000775 9.230741 13 C 0.000011 -0.000962 -0.000666 -0.002977 0.007296 -0.063576 14 C -0.000454 -0.000229 -0.000052 0.003379 -0.006312 0.014832 15 H 0.000005 -0.000039 -0.000002 -0.000030 0.000117 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000140 0.000030 -0.000001 0.000884 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000053 -0.000404 19 H 0.000005 0.000038 -0.000004 0.000087 0.000711 0.000996 20 H -0.009027 -0.000134 -0.000196 -0.000028 0.000028 -0.001205 21 H 0.007829 0.000591 -0.000095 -0.000173 -0.000106 0.000799 13 14 15 16 17 18 1 C -0.043241 -0.019895 -0.002809 0.001402 -0.002113 -0.008962 2 Si 0.287405 -0.043566 0.006838 -0.002553 0.006390 -0.022852 3 C -0.027045 -0.017921 -0.002659 0.000442 0.000410 -0.000629 4 C 0.029675 0.021801 -0.001732 0.001051 -0.004162 -0.000490 5 C -0.033955 0.033633 -0.000385 -0.000638 0.000548 0.000953 6 H -0.001347 0.000586 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000011 -0.000454 0.000005 0.000000 0.000007 0.000010 8 H -0.000962 -0.000229 -0.000039 -0.000009 0.000140 0.000008 9 H -0.000666 -0.000052 -0.000002 -0.000001 0.000030 0.000008 10 H -0.002977 0.003379 -0.000030 0.000002 -0.000001 -0.000051 11 H 0.007296 -0.006312 0.000117 -0.000100 0.000884 -0.000053 12 F -0.063576 0.014832 -0.000052 -0.000153 -0.000047 -0.000404 13 C 5.911389 -0.213484 -0.058022 -0.007383 -0.062362 0.408544 14 C -0.213484 5.462244 0.427218 0.384107 0.429994 -0.038067 15 H -0.058022 0.427218 0.576119 -0.030930 -0.034833 -0.005465 16 H -0.007383 0.384107 -0.030930 0.579771 -0.031393 -0.007522 17 H -0.062362 0.429994 -0.034833 -0.031393 0.572983 0.007677 18 H 0.408544 -0.038067 -0.005465 -0.007522 0.007677 0.572401 19 H 0.393033 -0.035113 0.007515 -0.008088 -0.004803 -0.031824 20 H -0.000918 0.004186 -0.000062 -0.000002 -0.000017 0.000080 21 H 0.006433 -0.009360 0.002353 -0.000078 0.000163 0.000773 19 20 21 1 C 0.001405 0.390788 0.397526 2 Si -0.008198 -0.046296 0.019575 3 C -0.013199 -0.003138 -0.016305 4 C -0.000762 0.014631 0.021443 5 C -0.000761 0.005587 -0.085892 6 H 0.000011 -0.001849 -0.011231 7 H 0.000005 -0.009027 0.007829 8 H 0.000038 -0.000134 0.000591 9 H -0.000004 -0.000196 -0.000095 10 H 0.000087 -0.000028 -0.000173 11 H 0.000711 0.000028 -0.000106 12 F 0.000996 -0.001205 0.000799 13 C 0.393033 -0.000918 0.006433 14 C -0.035113 0.004186 -0.009360 15 H 0.007515 -0.000062 0.002353 16 H -0.008088 -0.000002 -0.000078 17 H -0.004803 -0.000017 0.000163 18 H -0.031824 0.000080 0.000773 19 H 0.570998 -0.000091 -0.000059 20 H -0.000091 0.559744 -0.031238 21 H -0.000059 -0.031238 0.580731 Mulliken charges: 1 1 C -0.637315 2 Si 1.631802 3 C -0.722395 4 C -0.138459 5 C -0.216170 6 H 0.100830 7 H 0.113317 8 H 0.104876 9 H 0.100763 10 H 0.133002 11 H 0.113838 12 F -0.507566 13 C -0.527849 14 C -0.397526 15 H 0.116827 16 H 0.122077 17 H 0.120502 18 H 0.125866 19 H 0.128101 20 H 0.119156 21 H 0.116321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401837 2 Si 1.631802 3 C -0.475555 4 C 0.067180 5 C -0.002023 12 F -0.507566 13 C -0.273881 14 C -0.038120 APT charges: 1 1 C -0.290904 2 Si 1.589995 3 C -0.289981 4 C 0.115847 5 C 0.116719 6 H -0.057690 7 H -0.039628 8 H -0.043311 9 H -0.053902 10 H -0.016052 11 H -0.004261 12 F -0.713600 13 C -0.273317 14 C 0.085147 15 H -0.015389 16 H -0.032888 17 H -0.013929 18 H -0.021602 19 H -0.022203 20 H -0.011051 21 H -0.007997 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309953 2 Si 1.589995 3 C -0.310294 4 C 0.018634 5 C 0.019401 12 F -0.713600 13 C -0.317123 14 C 0.022941 Electronic spatial extent (au): = 1261.2228 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= -1.8891 Z= 0.2123 Tot= 1.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2338 YY= -63.3105 ZZ= -57.1804 XY= 0.9066 XZ= -0.1567 YZ= 0.5902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6744 YY= -4.4022 ZZ= 1.7278 XY= 0.9066 XZ= -0.1567 YZ= 0.5902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6291 YYY= 2.5986 ZZZ= -1.9924 XYY= 1.7482 XXY= 7.0946 XXZ= -1.7064 XZZ= -2.3407 YZZ= 6.5774 YYZ= 1.8940 XYZ= -1.0509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0369 YYYY= -477.0692 ZZZZ= -333.3972 XXXY= -3.1266 XXXZ= -2.9500 YYYX= -1.3658 YYYZ= 0.2934 ZZZX= 1.0488 ZZZY= -3.3424 XXYY= -232.4228 XXZZ= -211.1081 YYZZ= -123.8641 XXYZ= -2.3251 YYXZ= 1.3435 ZZXY= -1.3073 N-N= 4.865615176608D+02 E-N=-2.449421557414D+03 KE= 6.240318364922D+02 Exact polarizability: 102.734 -1.179 85.464 0.262 0.975 87.001 Approx polarizability: 131.160 -1.732 123.948 0.151 -0.068 124.213 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 0.000320475 0.001427583 0.000921453 2 14 -0.000059047 0.000004551 0.000067194 3 6 -0.001857364 -0.002362327 -0.001075611 4 6 -0.000392101 -0.000423936 0.000242333 5 6 0.000073591 0.000018077 0.000039171 6 1 -0.000029976 0.000030414 -0.000036845 7 1 -0.000025631 -0.000041111 0.000015359 8 1 0.000178198 0.000442588 -0.000107980 9 1 0.000223860 -0.000044079 -0.000149745 10 1 0.000555544 0.000887503 -0.000704205 11 1 0.001329621 0.001514576 0.001747894 12 9 0.000004071 -0.000005023 -0.000010785 13 6 0.000116354 0.000091404 0.001789870 14 6 0.001020714 0.000295389 0.005663029 15 1 -0.001675049 0.001477044 -0.003303023 16 1 -0.000671405 -0.000123692 0.000149201 17 1 0.001322196 -0.001651764 -0.002523023 18 1 0.000461170 -0.000529076 -0.000828049 19 1 -0.000564584 0.000438889 -0.000978707 20 1 -0.000205564 -0.001181570 -0.001106668 21 1 -0.000125073 -0.000265439 0.000189137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663029 RMS 0.001206453 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 486.5621532541 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000078 -0.000111 -0.000111 Rot= 1.000000 0.000004 0.000007 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) = -626.034399710 A.U. after 8 cycles NFock= 8 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 0.62753574D+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= 6.63D+01 1.73D+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= 4.46D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.82D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.59D-07 4.99D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.01D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.10D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.73 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 -- -66.10966 -24.64786 -10.17182 -10.17089 -10.17072 Alpha occ. eigenvalues -- -10.16099 -10.15297 -10.15282 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16479 -0.80772 -0.76291 Alpha occ. eigenvalues -- -0.71186 -0.65116 -0.62391 -0.57001 -0.51297 Alpha occ. eigenvalues -- -0.47228 -0.46832 -0.45086 -0.43868 -0.43122 Alpha occ. eigenvalues -- -0.42218 -0.41161 -0.37846 -0.37623 -0.36809 Alpha occ. eigenvalues -- -0.35918 -0.35467 -0.34026 -0.33042 -0.28899 Alpha occ. eigenvalues -- -0.28350 Alpha virt. eigenvalues -- -0.00844 0.00790 0.01411 0.01741 0.02549 Alpha virt. eigenvalues -- 0.03854 0.04263 0.04939 0.05361 0.05665 Alpha virt. eigenvalues -- 0.06874 0.07173 0.07507 0.08874 0.09004 Alpha virt. eigenvalues -- 0.09890 0.10215 0.10447 0.10886 0.12173 Alpha virt. eigenvalues -- 0.12247 0.12926 0.13103 0.13625 0.14211 Alpha virt. eigenvalues -- 0.14389 0.14939 0.15248 0.16138 0.17423 Alpha virt. eigenvalues -- 0.17597 0.18209 0.19579 0.20334 0.20775 Alpha virt. eigenvalues -- 0.21166 0.21915 0.22960 0.23769 0.24723 Alpha virt. eigenvalues -- 0.25450 0.26348 0.27774 0.28764 0.29170 Alpha virt. eigenvalues -- 0.29828 0.30368 0.31734 0.33207 0.34115 Alpha virt. eigenvalues -- 0.34241 0.34800 0.35673 0.36659 0.38204 Alpha virt. eigenvalues -- 0.38768 0.39362 0.41738 0.42025 0.43332 Alpha virt. eigenvalues -- 0.44546 0.46488 0.46940 0.47242 0.48664 Alpha virt. eigenvalues -- 0.52139 0.53040 0.53794 0.54479 0.55794 Alpha virt. eigenvalues -- 0.56735 0.57614 0.59128 0.60154 0.61166 Alpha virt. eigenvalues -- 0.62007 0.62483 0.63760 0.64055 0.65545 Alpha virt. eigenvalues -- 0.66379 0.67326 0.67763 0.70150 0.71159 Alpha virt. eigenvalues -- 0.71535 0.72959 0.73675 0.74211 0.74949 Alpha virt. eigenvalues -- 0.75082 0.75295 0.77356 0.78789 0.81029 Alpha virt. eigenvalues -- 0.82271 0.84574 0.87351 0.89129 0.90706 Alpha virt. eigenvalues -- 0.91394 0.93588 0.95348 0.96962 1.01116 Alpha virt. eigenvalues -- 1.02388 1.04580 1.05703 1.07063 1.09979 Alpha virt. eigenvalues -- 1.12110 1.14548 1.17277 1.18953 1.20858 Alpha virt. eigenvalues -- 1.23246 1.23717 1.25522 1.27674 1.29224 Alpha virt. eigenvalues -- 1.30071 1.31255 1.31619 1.34041 1.38586 Alpha virt. eigenvalues -- 1.38843 1.39750 1.39972 1.41712 1.45643 Alpha virt. eigenvalues -- 1.47300 1.48572 1.49183 1.50179 1.52298 Alpha virt. eigenvalues -- 1.58031 1.66658 1.67303 1.69425 1.70807 Alpha virt. eigenvalues -- 1.72906 1.76196 1.79904 1.81852 1.83351 Alpha virt. eigenvalues -- 1.84419 1.85654 1.86197 1.88240 1.89803 Alpha virt. eigenvalues -- 1.92628 1.94758 1.96203 1.98890 2.01764 Alpha virt. eigenvalues -- 2.04185 2.07637 2.09445 2.13531 2.14768 Alpha virt. eigenvalues -- 2.16196 2.17679 2.21146 2.22160 2.23559 Alpha virt. eigenvalues -- 2.25125 2.25995 2.26531 2.28081 2.30182 Alpha virt. eigenvalues -- 2.32123 2.32934 2.35799 2.36121 2.37907 Alpha virt. eigenvalues -- 2.40306 2.41671 2.44483 2.44976 2.46877 Alpha virt. eigenvalues -- 2.52217 2.55753 2.56821 2.61370 2.64128 Alpha virt. eigenvalues -- 2.72545 2.74188 2.74766 2.76999 2.78306 Alpha virt. eigenvalues -- 2.80607 2.81591 2.82776 2.83672 2.85115 Alpha virt. eigenvalues -- 2.86546 2.89696 2.91913 2.99931 3.02768 Alpha virt. eigenvalues -- 3.11911 3.19903 3.21888 3.23091 3.25818 Alpha virt. eigenvalues -- 3.27609 3.28645 3.32047 3.34413 3.38620 Alpha virt. eigenvalues -- 3.38822 3.41064 3.44267 3.45040 3.45805 Alpha virt. eigenvalues -- 3.49108 3.51552 3.53059 3.55010 3.55882 Alpha virt. eigenvalues -- 3.56965 3.59733 3.61046 3.62676 3.63813 Alpha virt. eigenvalues -- 3.64858 3.66611 3.68761 3.74406 3.75855 Alpha virt. eigenvalues -- 3.79475 3.81483 3.86298 3.89739 3.92573 Alpha virt. eigenvalues -- 4.18741 4.19496 4.21083 4.22461 4.23509 Alpha virt. eigenvalues -- 4.27759 4.31270 4.39610 4.41817 4.42365 Alpha virt. eigenvalues -- 4.46247 5.98011 6.39841 6.43012 6.48868 Alpha virt. eigenvalues -- 9.10146 9.10410 9.22898 9.28029 9.46729 Alpha virt. eigenvalues -- 11.54147 11.68301 11.73870 23.84869 23.89959 Alpha virt. eigenvalues -- 23.96570 23.99015 24.01632 24.05020 66.89877 Alpha virt. eigenvalues -- 141.47703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565792 0.298026 0.092924 -0.119684 0.139242 -0.027246 2 Si 0.298026 11.496894 0.257466 -0.066609 -0.130703 -0.003174 3 C 0.092924 0.257466 5.712795 0.046403 -0.023212 0.011790 4 C -0.119684 -0.066609 0.046403 5.393282 0.109449 -0.037413 5 C 0.139242 -0.130703 -0.023212 0.109449 5.465132 0.412151 6 H -0.027246 -0.003174 0.011790 -0.037413 0.412151 0.606346 7 H -0.058315 0.025284 -0.015584 -0.032754 0.417488 -0.039851 8 H -0.000725 0.023746 -0.076357 0.469087 -0.076538 -0.008181 9 H 0.013331 0.002170 -0.017856 0.386466 -0.027349 -0.000992 10 H -0.010135 -0.015737 0.391750 -0.039294 0.015173 -0.000185 11 H -0.005483 -0.024832 0.395393 -0.030537 0.016999 -0.000182 12 F 0.034480 0.308550 0.027514 -0.021017 -0.021026 -0.000085 13 C -0.043200 0.287461 -0.027098 0.029753 -0.033948 -0.001344 14 C -0.019879 -0.043342 -0.017631 0.021503 0.033641 0.000585 15 H -0.002691 0.006586 -0.002719 -0.001639 -0.000449 0.000026 16 H 0.001400 -0.002524 0.000426 0.001059 -0.000640 -0.000002 17 H -0.002182 0.006576 0.000606 -0.004366 0.000629 0.000003 18 H -0.008914 -0.022713 -0.000582 -0.000533 0.000977 -0.000000 19 H 0.001395 -0.008364 -0.013307 -0.000703 -0.000789 0.000010 20 H 0.390956 -0.046050 -0.003175 0.014651 0.005555 -0.001845 21 H 0.397655 0.019493 -0.016296 0.021354 -0.085823 -0.011236 7 8 9 10 11 12 1 C -0.058315 -0.000725 0.013331 -0.010135 -0.005483 0.034480 2 Si 0.025284 0.023746 0.002170 -0.015737 -0.024832 0.308550 3 C -0.015584 -0.076357 -0.017856 0.391750 0.395393 0.027514 4 C -0.032754 0.469087 0.386466 -0.039294 -0.030537 -0.021017 5 C 0.417488 -0.076538 -0.027349 0.015173 0.016999 -0.021026 6 H -0.039851 -0.008181 -0.000992 -0.000185 -0.000182 -0.000085 7 H 0.592608 0.007947 -0.008209 0.000916 -0.000214 -0.000997 8 H 0.007947 0.600014 -0.039802 0.007412 -0.010797 -0.000142 9 H -0.008209 -0.039802 0.604797 -0.011739 -0.000581 -0.000025 10 H 0.000916 0.007412 -0.011739 0.561103 -0.029997 -0.002463 11 H -0.000214 -0.010797 -0.000581 -0.029997 0.572858 0.000786 12 F -0.000997 -0.000142 -0.000025 -0.002463 0.000786 9.230799 13 C 0.000004 -0.000963 -0.000660 -0.003002 0.007381 -0.063562 14 C -0.000449 -0.000225 -0.000055 0.003409 -0.006412 0.014832 15 H 0.000005 -0.000041 -0.000002 -0.000030 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000148 0.000031 0.000001 0.000886 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000050 -0.000054 -0.000394 19 H 0.000005 0.000038 -0.000004 0.000087 0.000710 0.000984 20 H -0.009019 -0.000133 -0.000195 -0.000028 0.000028 -0.001220 21 H 0.007829 0.000597 -0.000094 -0.000173 -0.000105 0.000799 13 14 15 16 17 18 1 C -0.043200 -0.019879 -0.002691 0.001400 -0.002182 -0.008914 2 Si 0.287461 -0.043342 0.006586 -0.002524 0.006576 -0.022713 3 C -0.027098 -0.017631 -0.002719 0.000426 0.000606 -0.000582 4 C 0.029753 0.021503 -0.001639 0.001059 -0.004366 -0.000533 5 C -0.033948 0.033641 -0.000449 -0.000640 0.000629 0.000977 6 H -0.001344 0.000585 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000004 -0.000449 0.000005 0.000000 0.000006 0.000010 8 H -0.000963 -0.000225 -0.000041 -0.000009 0.000148 0.000008 9 H -0.000660 -0.000055 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003002 0.003409 -0.000030 0.000002 0.000001 -0.000050 11 H 0.007381 -0.006412 0.000119 -0.000100 0.000886 -0.000054 12 F -0.063562 0.014832 -0.000052 -0.000153 -0.000047 -0.000394 13 C 5.910934 -0.213241 -0.056365 -0.007513 -0.063932 0.407923 14 C -0.213241 5.461757 0.426464 0.384145 0.430791 -0.037534 15 H -0.056365 0.426464 0.575264 -0.031098 -0.034833 -0.005484 16 H -0.007513 0.384145 -0.031098 0.579873 -0.031213 -0.007504 17 H -0.063932 0.430791 -0.034833 -0.031213 0.573614 0.007668 18 H 0.407923 -0.037534 -0.005484 -0.007504 0.007668 0.572314 19 H 0.393740 -0.035689 0.007522 -0.008106 -0.004780 -0.031825 20 H -0.000872 0.004161 -0.000065 -0.000002 -0.000017 0.000079 21 H 0.006374 -0.009337 0.002328 -0.000077 0.000161 0.000773 19 20 21 1 C 0.001395 0.390956 0.397655 2 Si -0.008364 -0.046050 0.019493 3 C -0.013307 -0.003175 -0.016296 4 C -0.000703 0.014651 0.021354 5 C -0.000789 0.005555 -0.085823 6 H 0.000010 -0.001845 -0.011236 7 H 0.000005 -0.009019 0.007829 8 H 0.000038 -0.000133 0.000597 9 H -0.000004 -0.000195 -0.000094 10 H 0.000087 -0.000028 -0.000173 11 H 0.000710 0.000028 -0.000105 12 F 0.000984 -0.001220 0.000799 13 C 0.393740 -0.000872 0.006374 14 C -0.035689 0.004161 -0.009337 15 H 0.007522 -0.000065 0.002328 16 H -0.008106 -0.000002 -0.000077 17 H -0.004780 -0.000017 0.000161 18 H -0.031825 0.000079 0.000773 19 H 0.571089 -0.000091 -0.000058 20 H -0.000091 0.559586 -0.031302 21 H -0.000058 -0.031302 0.580902 Mulliken charges: 1 1 C -0.636747 2 Si 1.631798 3 C -0.723251 4 C -0.138459 5 C -0.215960 6 H 0.100824 7 H 0.113292 8 H 0.104917 9 H 0.100763 10 H 0.132980 11 H 0.114136 12 F -0.507562 13 C -0.527869 14 C -0.397493 15 H 0.117153 16 H 0.122035 17 H 0.120251 18 H 0.125827 19 H 0.128132 20 H 0.118995 21 H 0.116237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401514 2 Si 1.631798 3 C -0.476135 4 C 0.067221 5 C -0.001844 12 F -0.507562 13 C -0.273910 14 C -0.038054 APT charges: 1 1 C -0.291440 2 Si 1.590124 3 C -0.289271 4 C 0.115935 5 C 0.116563 6 H -0.057756 7 H -0.039553 8 H -0.043361 9 H -0.053831 10 H -0.015791 11 H -0.004970 12 F -0.713798 13 C -0.273246 14 C 0.085119 15 H -0.013941 16 H -0.033058 17 H -0.015196 18 H -0.021227 19 H -0.022544 20 H -0.010587 21 H -0.008171 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310198 2 Si 1.590124 3 C -0.310033 4 C 0.018743 5 C 0.019254 12 F -0.713798 13 C -0.317017 14 C 0.022924 Electronic spatial extent (au): = 1261.2249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1580 Y= -1.8850 Z= 0.2261 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2353 YY= -63.3142 ZZ= -57.1769 XY= 0.9050 XZ= -0.1883 YZ= 0.5704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6735 YY= -4.4054 ZZ= 1.7319 XY= 0.9050 XZ= -0.1883 YZ= 0.5704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5779 YYY= 2.6356 ZZZ= -1.8849 XYY= 1.7623 XXY= 7.1205 XXZ= -1.6048 XZZ= -2.3438 YZZ= 6.5845 YYZ= 1.9581 XYZ= -1.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0983 YYYY= -477.1319 ZZZZ= -333.3480 XXXY= -3.1784 XXXZ= -3.2739 YYYX= -1.3910 YYYZ= 0.0901 ZZZX= 0.8983 ZZZY= -3.4792 XXYY= -232.4692 XXZZ= -211.0667 YYZZ= -123.8514 XXYZ= -2.4934 YYXZ= 1.2057 ZZXY= -1.2840 N-N= 4.865621532541D+02 E-N=-2.449422581662D+03 KE= 6.240317973959D+02 Exact polarizability: 102.749 -1.169 85.468 0.280 1.050 86.982 Approx polarizability: 131.181 -1.714 123.957 0.127 0.051 124.188 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 0.000024168 0.000112238 0.000086469 2 14 -0.000102133 -0.000052712 0.000004280 3 6 -0.003428127 -0.004360230 -0.001969302 4 6 -0.000723197 -0.000767721 0.000453064 5 6 -0.000031208 -0.000279416 0.000164226 6 1 -0.000088396 0.000085968 -0.000098994 7 1 0.000127598 0.000201668 -0.000039880 8 1 0.000325739 0.000814849 -0.000195648 9 1 0.000412019 -0.000081391 -0.000275815 10 1 0.001025153 0.001636987 -0.001296404 11 1 0.002450417 0.002798803 0.003232813 12 9 0.000010539 0.000007668 -0.000003527 13 6 0.000000773 -0.000106129 -0.001068740 14 6 0.000168853 -0.000296485 -0.003382919 15 1 0.000895415 -0.000783762 0.001726790 16 1 -0.000185787 -0.000039892 -0.000067123 17 1 -0.000877932 0.001125070 0.001727247 18 1 -0.000296238 0.000344453 0.000545152 19 1 0.000312973 -0.000239571 0.000533436 20 1 -0.000016242 -0.000097460 -0.000087834 21 1 -0.000004386 -0.000022936 0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360230 RMS 0.001195748 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 486.5967511230 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000078 0.000111 0.000111 Rot= 1.000000 -0.000004 -0.000007 -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) = -626.034398619 A.U. after 8 cycles NFock= 8 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 0.63198400D+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= 6.63D+01 1.76D+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= 4.45D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.74D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.55D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.60D-07 5.15D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.78D-10 1.43D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.19D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.68 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 -- -66.10963 -24.64779 -10.17165 -10.17083 -10.17077 Alpha occ. eigenvalues -- -10.16101 -10.15274 -10.15213 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63686 -3.63619 -1.16472 -0.80768 -0.76293 Alpha occ. eigenvalues -- -0.71213 -0.65135 -0.62397 -0.57006 -0.51317 Alpha occ. eigenvalues -- -0.47203 -0.46889 -0.45084 -0.43871 -0.43142 Alpha occ. eigenvalues -- -0.42214 -0.41145 -0.37841 -0.37628 -0.36815 Alpha occ. eigenvalues -- -0.35924 -0.35477 -0.34050 -0.33046 -0.28892 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00840 0.00791 0.01417 0.01730 0.02569 Alpha virt. eigenvalues -- 0.03857 0.04254 0.04939 0.05361 0.05670 Alpha virt. eigenvalues -- 0.06874 0.07189 0.07510 0.08863 0.09009 Alpha virt. eigenvalues -- 0.09894 0.10229 0.10446 0.10910 0.12190 Alpha virt. eigenvalues -- 0.12252 0.12924 0.13108 0.13634 0.14208 Alpha virt. eigenvalues -- 0.14391 0.14943 0.15262 0.16153 0.17424 Alpha virt. eigenvalues -- 0.17594 0.18222 0.19552 0.20335 0.20780 Alpha virt. eigenvalues -- 0.21199 0.21916 0.22997 0.23763 0.24754 Alpha virt. eigenvalues -- 0.25475 0.26362 0.27782 0.28767 0.29150 Alpha virt. eigenvalues -- 0.29819 0.30387 0.31749 0.33205 0.34113 Alpha virt. eigenvalues -- 0.34236 0.34839 0.35657 0.36660 0.38190 Alpha virt. eigenvalues -- 0.38784 0.39368 0.41726 0.42020 0.43342 Alpha virt. eigenvalues -- 0.44587 0.46483 0.46962 0.47242 0.48659 Alpha virt. eigenvalues -- 0.52098 0.53040 0.53809 0.54468 0.55812 Alpha virt. eigenvalues -- 0.56782 0.57592 0.59144 0.60168 0.61166 Alpha virt. eigenvalues -- 0.62022 0.62504 0.63759 0.64094 0.65543 Alpha virt. eigenvalues -- 0.66363 0.67460 0.67796 0.70229 0.71197 Alpha virt. eigenvalues -- 0.71512 0.72968 0.73718 0.74219 0.74972 Alpha virt. eigenvalues -- 0.75142 0.75313 0.77348 0.78797 0.81012 Alpha virt. eigenvalues -- 0.82262 0.84544 0.87337 0.89120 0.90704 Alpha virt. eigenvalues -- 0.91394 0.93596 0.95345 0.96951 1.01138 Alpha virt. eigenvalues -- 1.02402 1.04570 1.05735 1.07092 1.09986 Alpha virt. eigenvalues -- 1.12129 1.14525 1.17290 1.18965 1.20854 Alpha virt. eigenvalues -- 1.23265 1.23724 1.25495 1.27675 1.29230 Alpha virt. eigenvalues -- 1.30140 1.31262 1.31618 1.34065 1.38583 Alpha virt. eigenvalues -- 1.38825 1.39730 1.39999 1.41728 1.45635 Alpha virt. eigenvalues -- 1.47310 1.48583 1.49196 1.50218 1.52307 Alpha virt. eigenvalues -- 1.58029 1.66664 1.67330 1.69605 1.70904 Alpha virt. eigenvalues -- 1.72891 1.76227 1.79972 1.81833 1.83310 Alpha virt. eigenvalues -- 1.84385 1.85622 1.86273 1.88369 1.89923 Alpha virt. eigenvalues -- 1.92623 1.94743 1.96209 1.99130 2.01785 Alpha virt. eigenvalues -- 2.04245 2.07641 2.09470 2.13605 2.14754 Alpha virt. eigenvalues -- 2.16244 2.17675 2.21124 2.22238 2.23759 Alpha virt. eigenvalues -- 2.25295 2.26105 2.26550 2.28172 2.30212 Alpha virt. eigenvalues -- 2.32153 2.33130 2.35868 2.36346 2.37985 Alpha virt. eigenvalues -- 2.40427 2.41791 2.44558 2.44905 2.47057 Alpha virt. eigenvalues -- 2.52293 2.55903 2.56888 2.61347 2.64116 Alpha virt. eigenvalues -- 2.72546 2.74279 2.74752 2.77051 2.78320 Alpha virt. eigenvalues -- 2.80598 2.81581 2.82754 2.83660 2.85140 Alpha virt. eigenvalues -- 2.86605 2.89573 2.91899 2.99961 3.02724 Alpha virt. eigenvalues -- 3.11920 3.20088 3.22087 3.23074 3.25866 Alpha virt. eigenvalues -- 3.27538 3.28617 3.31985 3.34343 3.38600 Alpha virt. eigenvalues -- 3.38840 3.41020 3.44257 3.45006 3.45810 Alpha virt. eigenvalues -- 3.49143 3.51545 3.53063 3.55051 3.55884 Alpha virt. eigenvalues -- 3.56937 3.59737 3.61103 3.62659 3.63872 Alpha virt. eigenvalues -- 3.64863 3.66592 3.68745 3.74306 3.75841 Alpha virt. eigenvalues -- 3.79378 3.81482 3.86301 3.89908 3.92688 Alpha virt. eigenvalues -- 4.18972 4.19496 4.21287 4.22542 4.23537 Alpha virt. eigenvalues -- 4.28014 4.31340 4.39729 4.41820 4.42545 Alpha virt. eigenvalues -- 4.46350 5.98015 6.39851 6.43019 6.48873 Alpha virt. eigenvalues -- 9.10151 9.10418 9.22905 9.28034 9.46738 Alpha virt. eigenvalues -- 11.54145 11.68306 11.73868 23.85031 23.89971 Alpha virt. eigenvalues -- 23.96776 23.99203 24.01646 24.05304 66.89887 Alpha virt. eigenvalues -- 141.47711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565708 0.298045 0.093240 -0.119570 0.139170 -0.027186 2 Si 0.298045 11.495713 0.259863 -0.067861 -0.130020 -0.003126 3 C 0.093240 0.259863 5.707547 0.046210 -0.023598 0.011679 4 C -0.119570 -0.067861 0.046210 5.392793 0.110577 -0.037365 5 C 0.139170 -0.130020 -0.023598 0.110577 5.463838 0.412130 6 H -0.027186 -0.003126 0.011679 -0.037365 0.412130 0.606369 7 H -0.058571 0.025335 -0.015520 -0.033109 0.417947 -0.039862 8 H -0.000829 0.023482 -0.075298 0.467733 -0.075756 -0.008187 9 H 0.013415 0.002226 -0.018143 0.386750 -0.027570 -0.000989 10 H -0.010117 -0.016651 0.393594 -0.040807 0.015470 -0.000181 11 H -0.005346 -0.023676 0.394304 -0.028170 0.016391 -0.000179 12 F 0.034416 0.308883 0.027427 -0.020981 -0.021157 -0.000085 13 C -0.042361 0.287350 -0.028318 0.030187 -0.034259 -0.001343 14 C -0.020214 -0.043518 -0.017374 0.021566 0.033785 0.000582 15 H -0.002775 0.006818 -0.002681 -0.001714 -0.000411 0.000027 16 H 0.001414 -0.002540 0.000439 0.001056 -0.000645 -0.000002 17 H -0.002124 0.006352 0.000487 -0.004199 0.000569 0.000003 18 H -0.008936 -0.022912 -0.000542 -0.000514 0.000963 -0.000000 19 H 0.001374 -0.008168 -0.013232 -0.000766 -0.000760 0.000011 20 H 0.390984 -0.046019 -0.003186 0.014648 0.005598 -0.001845 21 H 0.397523 0.019598 -0.016221 0.021320 -0.085824 -0.011238 7 8 9 10 11 12 1 C -0.058571 -0.000829 0.013415 -0.010117 -0.005346 0.034416 2 Si 0.025335 0.023482 0.002226 -0.016651 -0.023676 0.308883 3 C -0.015520 -0.075298 -0.018143 0.393594 0.394304 0.027427 4 C -0.033109 0.467733 0.386750 -0.040807 -0.028170 -0.020981 5 C 0.417947 -0.075756 -0.027570 0.015470 0.016391 -0.021157 6 H -0.039862 -0.008187 -0.000989 -0.000181 -0.000179 -0.000085 7 H 0.592616 0.007953 -0.008210 0.000928 -0.000210 -0.000991 8 H 0.007953 0.600111 -0.039832 0.007414 -0.010787 -0.000140 9 H -0.008210 -0.039832 0.604969 -0.011764 -0.000563 -0.000025 10 H 0.000928 0.007414 -0.011764 0.561701 -0.030308 -0.002407 11 H -0.000210 -0.010787 -0.000563 -0.030308 0.572147 0.000738 12 F -0.000991 -0.000140 -0.000025 -0.002407 0.000738 9.230657 13 C 0.000000 -0.001004 -0.000660 -0.003040 0.007291 -0.063563 14 C -0.000450 -0.000197 -0.000059 0.003381 -0.006179 0.014831 15 H 0.000005 -0.000039 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000101 -0.000153 17 H 0.000007 0.000142 0.000031 -0.000002 0.000868 -0.000048 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000056 -0.000399 19 H 0.000005 0.000039 -0.000004 0.000088 0.000719 0.000990 20 H -0.009015 -0.000134 -0.000196 -0.000028 0.000029 -0.001222 21 H 0.007831 0.000597 -0.000096 -0.000170 -0.000107 0.000804 13 14 15 16 17 18 1 C -0.042361 -0.020214 -0.002775 0.001414 -0.002124 -0.008936 2 Si 0.287350 -0.043518 0.006818 -0.002540 0.006352 -0.022912 3 C -0.028318 -0.017374 -0.002681 0.000439 0.000487 -0.000542 4 C 0.030187 0.021566 -0.001714 0.001056 -0.004199 -0.000514 5 C -0.034259 0.033785 -0.000411 -0.000645 0.000569 0.000963 6 H -0.001343 0.000582 0.000027 -0.000002 0.000003 -0.000000 7 H 0.000000 -0.000450 0.000005 0.000000 0.000007 0.000010 8 H -0.001004 -0.000197 -0.000039 -0.000009 0.000142 0.000008 9 H -0.000660 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003040 0.003381 -0.000029 0.000002 -0.000002 -0.000051 11 H 0.007291 -0.006179 0.000118 -0.000101 0.000868 -0.000056 12 F -0.063563 0.014831 -0.000052 -0.000153 -0.000048 -0.000399 13 C 5.910574 -0.212745 -0.057519 -0.007638 -0.062592 0.408450 14 C -0.212745 5.461451 0.427013 0.384235 0.430096 -0.037988 15 H -0.057519 0.427013 0.575771 -0.030957 -0.034862 -0.005471 16 H -0.007638 0.384235 -0.030957 0.579853 -0.031325 -0.007514 17 H -0.062592 0.430096 -0.034862 -0.031325 0.573224 0.007677 18 H 0.408450 -0.037988 -0.005471 -0.007514 0.007677 0.572357 19 H 0.393279 -0.035351 0.007516 -0.008092 -0.004799 -0.031814 20 H -0.000920 0.004189 -0.000063 -0.000002 -0.000017 0.000080 21 H 0.006336 -0.009343 0.002347 -0.000077 0.000162 0.000773 19 20 21 1 C 0.001374 0.390984 0.397523 2 Si -0.008168 -0.046019 0.019598 3 C -0.013232 -0.003186 -0.016221 4 C -0.000766 0.014648 0.021320 5 C -0.000760 0.005598 -0.085824 6 H 0.000011 -0.001845 -0.011238 7 H 0.000005 -0.009015 0.007831 8 H 0.000039 -0.000134 0.000597 9 H -0.000004 -0.000196 -0.000096 10 H 0.000088 -0.000028 -0.000170 11 H 0.000719 0.000029 -0.000107 12 F 0.000990 -0.001222 0.000804 13 C 0.393279 -0.000920 0.006336 14 C -0.035351 0.004189 -0.009343 15 H 0.007516 -0.000063 0.002347 16 H -0.008092 -0.000002 -0.000077 17 H -0.004799 -0.000017 0.000162 18 H -0.031814 0.000080 0.000773 19 H 0.571009 -0.000090 -0.000058 20 H -0.000090 0.559568 -0.031301 21 H -0.000058 -0.031301 0.580947 Mulliken charges: 1 1 C -0.637258 2 Si 1.630825 3 C -0.720674 4 C -0.137784 5 C -0.216438 6 H 0.100788 7 H 0.113299 8 H 0.104733 9 H 0.100713 10 H 0.132977 11 H 0.113077 12 F -0.507524 13 C -0.527506 14 C -0.397711 15 H 0.116960 16 H 0.122058 17 H 0.120352 18 H 0.125871 19 H 0.128105 20 H 0.118942 21 H 0.116197 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402119 2 Si 1.630825 3 C -0.474621 4 C 0.067662 5 C -0.002352 12 F -0.507524 13 C -0.273530 14 C -0.038341 APT charges: 1 1 C -0.291424 2 Si 1.589963 3 C -0.292121 4 C 0.116058 5 C 0.117132 6 H -0.057540 7 H -0.039741 8 H -0.043170 9 H -0.054087 10 H -0.016861 11 H -0.001680 12 F -0.713440 13 C -0.273474 14 C 0.085293 15 H -0.014913 16 H -0.033211 17 H -0.014246 18 H -0.021621 19 H -0.022310 20 H -0.010501 21 H -0.008107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310032 2 Si 1.589963 3 C -0.310662 4 C 0.018802 5 C 0.019851 12 F -0.713440 13 C -0.317405 14 C 0.022923 Electronic spatial extent (au): = 1261.1417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1651 Y= -1.8945 Z= 0.2134 Tot= 1.9136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2487 YY= -63.3005 ZZ= -57.1600 XY= 0.9021 XZ= -0.1577 YZ= 0.5960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6544 YY= -4.3974 ZZ= 1.7431 XY= 0.9021 XZ= -0.1577 YZ= 0.5960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6450 YYY= 2.5454 ZZZ= -2.0200 XYY= 1.7539 XXY= 7.0964 XXZ= -1.6728 XZZ= -2.3481 YZZ= 6.5504 YYZ= 1.8985 XYZ= -1.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.3881 YYYY= -476.9228 ZZZZ= -332.9877 XXXY= -3.1690 XXXZ= -2.9053 YYYX= -1.4015 YYYZ= 0.3855 ZZZX= 1.0925 ZZZY= -3.2166 XXYY= -232.4579 XXZZ= -211.0853 YYZZ= -123.7903 XXYZ= -2.3261 YYXZ= 1.3268 ZZXY= -1.3252 N-N= 4.865967511230D+02 E-N=-2.449501573360D+03 KE= 6.240435629116D+02 Exact polarizability: 102.752 -1.190 85.412 0.143 0.860 86.862 Approx polarizability: 131.145 -1.770 123.854 -0.036 -0.233 124.023 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 -0.000023919 -0.000114918 -0.000085602 2 14 0.000101212 0.000052539 -0.000002771 3 6 0.003527476 0.004458327 0.002162025 4 6 0.000722702 0.000776589 -0.000456386 5 6 0.000030450 0.000278145 -0.000164477 6 1 0.000088642 -0.000088825 0.000097781 7 1 -0.000127169 -0.000202202 0.000041555 8 1 -0.000328692 -0.000820923 0.000193895 9 1 -0.000410285 0.000083037 0.000272694 10 1 -0.001004260 -0.001597418 0.001267021 11 1 -0.002568877 -0.002925918 -0.003392383 12 9 -0.000010162 -0.000007417 0.000008445 13 6 0.000003532 0.000101674 0.001069551 14 6 -0.000206352 0.000338960 0.003384897 15 1 -0.000877544 0.000765518 -0.001696448 16 1 0.000185730 0.000039657 0.000064708 17 1 0.000897260 -0.001148775 -0.001766673 18 1 0.000294360 -0.000343759 -0.000539566 19 1 -0.000314976 0.000242887 -0.000534908 20 1 0.000016394 0.000093534 0.000090246 21 1 0.000004475 0.000019290 -0.000013603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458327 RMS 0.001226055 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 486.6033620740 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= -0.000035 -0.000151 -0.000010 Rot= 1.000000 -0.000013 -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) = -626.034398273 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 0.62934845D+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= 6.63D+01 1.75D+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= 4.46D+00 2.56D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.80D-02 2.86D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.54D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.58D-07 5.05D-05. 35 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.75D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.03D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.12D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 66 vectors. Isotropic polarizability for W= 0.000000 91.65 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 -- -66.10963 -24.64784 -10.17171 -10.17075 -10.17073 Alpha occ. eigenvalues -- -10.16095 -10.15257 -10.15222 -5.27959 -3.64039 Alpha occ. eigenvalues -- -3.63687 -3.63619 -1.16478 -0.80768 -0.76289 Alpha occ. eigenvalues -- -0.71215 -0.65136 -0.62396 -0.57010 -0.51312 Alpha occ. eigenvalues -- -0.47260 -0.46846 -0.45082 -0.43877 -0.43124 Alpha occ. eigenvalues -- -0.42217 -0.41165 -0.37843 -0.37622 -0.36825 Alpha occ. eigenvalues -- -0.35914 -0.35476 -0.34047 -0.33049 -0.28894 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00837 0.00793 0.01412 0.01730 0.02566 Alpha virt. eigenvalues -- 0.03857 0.04265 0.04948 0.05372 0.05667 Alpha virt. eigenvalues -- 0.06877 0.07180 0.07511 0.08872 0.09011 Alpha virt. eigenvalues -- 0.09896 0.10222 0.10453 0.10897 0.12179 Alpha virt. eigenvalues -- 0.12254 0.12930 0.13105 0.13634 0.14215 Alpha virt. eigenvalues -- 0.14391 0.14950 0.15257 0.16149 0.17422 Alpha virt. eigenvalues -- 0.17591 0.18219 0.19576 0.20348 0.20773 Alpha virt. eigenvalues -- 0.21215 0.21933 0.22992 0.23759 0.24746 Alpha virt. eigenvalues -- 0.25478 0.26369 0.27780 0.28749 0.29180 Alpha virt. eigenvalues -- 0.29816 0.30379 0.31751 0.33209 0.34126 Alpha virt. eigenvalues -- 0.34237 0.34809 0.35668 0.36662 0.38188 Alpha virt. eigenvalues -- 0.38781 0.39364 0.41739 0.42029 0.43334 Alpha virt. eigenvalues -- 0.44577 0.46494 0.46946 0.47243 0.48661 Alpha virt. eigenvalues -- 0.52111 0.53049 0.53791 0.54476 0.55808 Alpha virt. eigenvalues -- 0.56762 0.57623 0.59135 0.60170 0.61165 Alpha virt. eigenvalues -- 0.62014 0.62504 0.63804 0.64153 0.65539 Alpha virt. eigenvalues -- 0.66391 0.67393 0.67890 0.70192 0.71146 Alpha virt. eigenvalues -- 0.71554 0.72961 0.73734 0.74201 0.74970 Alpha virt. eigenvalues -- 0.75108 0.75297 0.77363 0.78793 0.81028 Alpha virt. eigenvalues -- 0.82262 0.84537 0.87337 0.89124 0.90710 Alpha virt. eigenvalues -- 0.91412 0.93594 0.95341 0.96961 1.01144 Alpha virt. eigenvalues -- 1.02406 1.04590 1.05719 1.07084 1.09997 Alpha virt. eigenvalues -- 1.12107 1.14547 1.17298 1.18956 1.20858 Alpha virt. eigenvalues -- 1.23265 1.23723 1.25505 1.27678 1.29227 Alpha virt. eigenvalues -- 1.30120 1.31279 1.31621 1.34060 1.38579 Alpha virt. eigenvalues -- 1.38835 1.39757 1.39974 1.41727 1.45637 Alpha virt. eigenvalues -- 1.47310 1.48585 1.49193 1.50201 1.52297 Alpha virt. eigenvalues -- 1.58042 1.66664 1.67339 1.69604 1.70880 Alpha virt. eigenvalues -- 1.72885 1.76226 1.79988 1.81850 1.83338 Alpha virt. eigenvalues -- 1.84337 1.85697 1.86277 1.88377 1.89907 Alpha virt. eigenvalues -- 1.92630 1.94752 1.96223 1.99028 2.01988 Alpha virt. eigenvalues -- 2.04236 2.07658 2.09464 2.13628 2.14725 Alpha virt. eigenvalues -- 2.16270 2.17656 2.21184 2.22225 2.23627 Alpha virt. eigenvalues -- 2.25241 2.26144 2.26573 2.28313 2.30361 Alpha virt. eigenvalues -- 2.32162 2.33046 2.36024 2.36257 2.37892 Alpha virt. eigenvalues -- 2.40441 2.41729 2.44579 2.44913 2.47073 Alpha virt. eigenvalues -- 2.52253 2.55854 2.56900 2.61470 2.64123 Alpha virt. eigenvalues -- 2.72537 2.74242 2.74750 2.77060 2.78332 Alpha virt. eigenvalues -- 2.80608 2.81602 2.82755 2.83671 2.85161 Alpha virt. eigenvalues -- 2.86603 2.89541 2.91923 2.99989 3.02728 Alpha virt. eigenvalues -- 3.11933 3.19982 3.22108 3.23123 3.25773 Alpha virt. eigenvalues -- 3.27644 3.28680 3.31973 3.34361 3.38571 Alpha virt. eigenvalues -- 3.38840 3.41051 3.44254 3.45025 3.45794 Alpha virt. eigenvalues -- 3.49134 3.51571 3.53003 3.55024 3.55899 Alpha virt. eigenvalues -- 3.56990 3.59714 3.61083 3.62645 3.63866 Alpha virt. eigenvalues -- 3.64884 3.66580 3.68757 3.74357 3.75797 Alpha virt. eigenvalues -- 3.79362 3.81489 3.86370 3.89894 3.92669 Alpha virt. eigenvalues -- 4.18884 4.19703 4.21258 4.22643 4.23421 Alpha virt. eigenvalues -- 4.28059 4.31339 4.39777 4.41934 4.42434 Alpha virt. eigenvalues -- 4.46355 5.98015 6.39844 6.43013 6.48869 Alpha virt. eigenvalues -- 9.10147 9.10411 9.22903 9.28032 9.46732 Alpha virt. eigenvalues -- 11.54144 11.68304 11.73870 23.85059 23.89974 Alpha virt. eigenvalues -- 23.96730 23.99251 24.01672 24.05360 66.89880 Alpha virt. eigenvalues -- 141.47709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562958 0.298752 0.093273 -0.119514 0.138326 -0.027329 2 Si 0.298752 11.495733 0.258593 -0.066542 -0.130651 -0.003175 3 C 0.093273 0.258593 5.710682 0.045969 -0.023203 0.011821 4 C -0.119514 -0.066542 0.045969 5.392887 0.109843 -0.037494 5 C 0.138326 -0.130651 -0.023203 0.109843 5.464755 0.412264 6 H -0.027329 -0.003175 0.011821 -0.037494 0.412264 0.606448 7 H -0.058075 0.025242 -0.015590 -0.032601 0.417217 -0.039872 8 H -0.000812 0.023674 -0.076032 0.468743 -0.076318 -0.008182 9 H 0.013270 0.002196 -0.017955 0.386607 -0.027358 -0.000990 10 H -0.010132 -0.016106 0.392480 -0.039881 0.015275 -0.000184 11 H -0.005445 -0.024337 0.394930 -0.029535 0.016756 -0.000181 12 F 0.034401 0.308583 0.027537 -0.020999 -0.021130 -0.000085 13 C -0.042349 0.287357 -0.027727 0.029834 -0.033873 -0.001345 14 C -0.020346 -0.043428 -0.017569 0.021558 0.033725 0.000585 15 H -0.002756 0.006740 -0.002689 -0.001685 -0.000429 0.000027 16 H 0.001410 -0.002534 0.000432 0.001057 -0.000643 -0.000002 17 H -0.002143 0.006441 0.000522 -0.004265 0.000598 0.000003 18 H -0.008931 -0.022801 -0.000573 -0.000520 0.000968 -0.000000 19 H 0.001372 -0.008239 -0.013258 -0.000736 -0.000778 0.000011 20 H 0.391189 -0.045047 -0.003303 0.014562 0.005933 -0.001834 21 H 0.398397 0.019414 -0.016242 0.021328 -0.086396 -0.011239 7 8 9 10 11 12 1 C -0.058075 -0.000812 0.013270 -0.010132 -0.005445 0.034401 2 Si 0.025242 0.023674 0.002196 -0.016106 -0.024337 0.308583 3 C -0.015590 -0.076032 -0.017955 0.392480 0.394930 0.027537 4 C -0.032601 0.468743 0.386607 -0.039881 -0.029535 -0.020999 5 C 0.417217 -0.076318 -0.027358 0.015275 0.016756 -0.021130 6 H -0.039872 -0.008182 -0.000990 -0.000184 -0.000181 -0.000085 7 H 0.592634 0.007954 -0.008215 0.000922 -0.000212 -0.000991 8 H 0.007954 0.600043 -0.039824 0.007413 -0.010789 -0.000140 9 H -0.008215 -0.039824 0.604870 -0.011753 -0.000574 -0.000025 10 H 0.000922 0.007413 -0.011753 0.561397 -0.030137 -0.002447 11 H -0.000212 -0.010789 -0.000574 -0.030137 0.572555 0.000763 12 F -0.000991 -0.000140 -0.000025 -0.002447 0.000763 9.230857 13 C -0.000003 -0.000992 -0.000658 -0.003005 0.007373 -0.063497 14 C -0.000449 -0.000206 -0.000059 0.003394 -0.006312 0.014808 15 H 0.000005 -0.000040 -0.000002 -0.000029 0.000118 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000007 0.000144 0.000031 -0.000000 0.000879 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000402 19 H 0.000005 0.000038 -0.000004 0.000087 0.000713 0.000987 20 H -0.008994 -0.000128 -0.000193 -0.000025 0.000029 -0.001288 21 H 0.007830 0.000607 -0.000093 -0.000171 -0.000105 0.000813 13 14 15 16 17 18 1 C -0.042349 -0.020346 -0.002756 0.001410 -0.002143 -0.008931 2 Si 0.287357 -0.043428 0.006740 -0.002534 0.006441 -0.022801 3 C -0.027727 -0.017569 -0.002689 0.000432 0.000522 -0.000573 4 C 0.029834 0.021558 -0.001685 0.001057 -0.004265 -0.000520 5 C -0.033873 0.033725 -0.000429 -0.000643 0.000598 0.000968 6 H -0.001345 0.000585 0.000027 -0.000002 0.000003 -0.000000 7 H -0.000003 -0.000449 0.000005 0.000000 0.000007 0.000010 8 H -0.000992 -0.000206 -0.000040 -0.000009 0.000144 0.000008 9 H -0.000658 -0.000059 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003005 0.003394 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007373 -0.006312 0.000118 -0.000100 0.000879 -0.000055 12 F -0.063497 0.014808 -0.000052 -0.000153 -0.000047 -0.000402 13 C 5.910032 -0.212798 -0.057223 -0.007472 -0.063121 0.408221 14 C -0.212798 5.461769 0.426865 0.384149 0.430366 -0.037802 15 H -0.057223 0.426865 0.575656 -0.031018 -0.034827 -0.005476 16 H -0.007472 0.384149 -0.031018 0.579826 -0.031308 -0.007512 17 H -0.063121 0.430366 -0.034827 -0.031308 0.573345 0.007675 18 H 0.408221 -0.037802 -0.005476 -0.007512 0.007675 0.572413 19 H 0.393441 -0.035438 0.007518 -0.008098 -0.004791 -0.031835 20 H -0.000845 0.004178 -0.000063 -0.000002 -0.000018 0.000078 21 H 0.006262 -0.009393 0.002355 -0.000077 0.000163 0.000776 19 20 21 1 C 0.001372 0.391189 0.398397 2 Si -0.008239 -0.045047 0.019414 3 C -0.013258 -0.003303 -0.016242 4 C -0.000736 0.014562 0.021328 5 C -0.000778 0.005933 -0.086396 6 H 0.000011 -0.001834 -0.011239 7 H 0.000005 -0.008994 0.007830 8 H 0.000038 -0.000128 0.000607 9 H -0.000004 -0.000193 -0.000093 10 H 0.000087 -0.000025 -0.000171 11 H 0.000713 0.000029 -0.000105 12 F 0.000987 -0.001288 0.000813 13 C 0.393441 -0.000845 0.006262 14 C -0.035438 0.004178 -0.009393 15 H 0.007518 -0.000063 0.002355 16 H -0.008098 -0.000002 -0.000077 17 H -0.004791 -0.000018 0.000163 18 H -0.031835 0.000078 0.000776 19 H 0.571066 -0.000090 -0.000056 20 H -0.000090 0.559100 -0.031476 21 H -0.000056 -0.031476 0.581274 Mulliken charges: 1 1 C -0.635515 2 Si 1.630136 3 C -0.722098 4 C -0.138616 5 C -0.214880 6 H 0.100755 7 H 0.113176 8 H 0.104850 9 H 0.100720 10 H 0.132950 11 H 0.113668 12 F -0.507494 13 C -0.527610 14 C -0.397596 15 H 0.117006 16 H 0.122053 17 H 0.120347 18 H 0.125798 19 H 0.128083 20 H 0.118239 21 H 0.116030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.401247 2 Si 1.630136 3 C -0.475480 4 C 0.066954 5 C -0.000949 12 F -0.507494 13 C -0.273729 14 C -0.038191 APT charges: 1 1 C -0.292962 2 Si 1.590173 3 C -0.290517 4 C 0.116287 5 C 0.116901 6 H -0.057762 7 H -0.039517 8 H -0.043373 9 H -0.053811 10 H -0.016218 11 H -0.003520 12 F -0.714010 13 C -0.273332 14 C 0.085112 15 H -0.014663 16 H -0.032956 17 H -0.014580 18 H -0.021472 19 H -0.022365 20 H -0.008780 21 H -0.008636 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.310378 2 Si 1.590173 3 C -0.310255 4 C 0.019103 5 C 0.019622 12 F -0.714010 13 C -0.317169 14 C 0.022913 Electronic spatial extent (au): = 1261.0867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1603 Y= -1.8834 Z= 0.2202 Tot= 1.9029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2328 YY= -63.3061 ZZ= -57.1597 XY= 0.9112 XZ= -0.1666 YZ= 0.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6667 YY= -4.4065 ZZ= 1.7398 XY= 0.9112 XZ= -0.1666 YZ= 0.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5932 YYY= 2.6400 ZZZ= -1.9100 XYY= 1.7583 XXY= 7.1275 XXZ= -1.6401 XZZ= -2.3308 YZZ= 6.5923 YYZ= 1.9270 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.0709 YYYY= -477.0030 ZZZZ= -332.9658 XXXY= -3.0774 XXXZ= -3.0123 YYYX= -1.3335 YYYZ= 0.3529 ZZZX= 1.0669 ZZZY= -3.2390 XXYY= -232.4305 XXZZ= -211.0211 YYZZ= -123.8067 XXYZ= -2.3428 YYXZ= 1.2905 ZZXY= -1.2875 N-N= 4.866033620740D+02 E-N=-2.449515979707D+03 KE= 6.240452145647D+02 Exact polarizability: 102.723 -1.200 85.385 0.208 0.846 86.836 Approx polarizability: 131.137 -1.756 123.826 0.054 -0.246 124.005 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 -0.001481465 -0.005872400 -0.002980571 2 14 0.000001230 -0.000141321 0.000043777 3 6 -0.000483546 -0.000638007 -0.000185955 4 6 -0.000351378 -0.000300088 0.000248922 5 6 -0.000342437 -0.001065625 0.000450537 6 1 -0.000247232 0.000230490 -0.000254592 7 1 0.000533728 0.000827958 -0.000206596 8 1 0.000142459 0.000354002 -0.000076086 9 1 0.000214547 -0.000039509 -0.000150971 10 1 0.000178114 0.000293754 -0.000225904 11 1 0.000312281 0.000358406 0.000412213 12 9 0.000000976 0.000036741 0.000000347 13 6 0.000079624 -0.000027294 0.000394638 14 6 0.000740059 -0.000044550 0.001391585 15 1 -0.000489160 0.000442603 -0.000996802 16 1 -0.000501948 -0.000095776 0.000045371 17 1 0.000250401 -0.000298832 -0.000449869 18 1 0.000076850 -0.000089021 -0.000132877 19 1 -0.000157282 0.000120027 -0.000271253 20 1 0.000751110 0.004305844 0.004055744 21 1 0.000773067 0.001642597 -0.001111657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872400 RMS 0.001227315 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 486.5555567098 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= 2.34D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/396/Gau-314723.chk" B after Tr= 0.000035 0.000151 0.000010 Rot= 1.000000 0.000013 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) = -626.034399961 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 0.63015390D+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= 6.63D+01 1.75D+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= 4.46D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.75D-02 2.85D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.56D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.62D-07 5.11D-05. 36 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.07D-13 5.53D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 3.18D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 66 vectors. Isotropic polarizability for W= 0.000000 91.76 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 -- -66.10966 -24.64780 -10.17176 -10.17097 -10.17077 Alpha occ. eigenvalues -- -10.16104 -10.15333 -10.15254 -5.27962 -3.64043 Alpha occ. eigenvalues -- -3.63690 -3.63623 -1.16473 -0.80772 -0.76294 Alpha occ. eigenvalues -- -0.71183 -0.65114 -0.62392 -0.56997 -0.51301 Alpha occ. eigenvalues -- -0.47172 -0.46875 -0.45088 -0.43862 -0.43140 Alpha occ. eigenvalues -- -0.42214 -0.41141 -0.37844 -0.37629 -0.36800 Alpha occ. eigenvalues -- -0.35928 -0.35467 -0.34029 -0.33040 -0.28897 Alpha occ. eigenvalues -- -0.28351 Alpha virt. eigenvalues -- -0.00848 0.00788 0.01416 0.01741 0.02551 Alpha virt. eigenvalues -- 0.03854 0.04252 0.04929 0.05350 0.05669 Alpha virt. eigenvalues -- 0.06873 0.07181 0.07506 0.08865 0.09002 Alpha virt. eigenvalues -- 0.09888 0.10223 0.10439 0.10898 0.12184 Alpha virt. eigenvalues -- 0.12245 0.12920 0.13106 0.13624 0.14204 Alpha virt. eigenvalues -- 0.14391 0.14931 0.15254 0.16142 0.17425 Alpha virt. eigenvalues -- 0.17601 0.18211 0.19554 0.20320 0.20783 Alpha virt. eigenvalues -- 0.21149 0.21899 0.22966 0.23772 0.24731 Alpha virt. eigenvalues -- 0.25448 0.26342 0.27776 0.28783 0.29141 Alpha virt. eigenvalues -- 0.29831 0.30375 0.31732 0.33202 0.34102 Alpha virt. eigenvalues -- 0.34240 0.34830 0.35663 0.36658 0.38206 Alpha virt. eigenvalues -- 0.38771 0.39367 0.41726 0.42016 0.43340 Alpha virt. eigenvalues -- 0.44556 0.46477 0.46956 0.47241 0.48662 Alpha virt. eigenvalues -- 0.52127 0.53030 0.53812 0.54471 0.55798 Alpha virt. eigenvalues -- 0.56756 0.57583 0.59137 0.60151 0.61169 Alpha virt. eigenvalues -- 0.62013 0.62481 0.63674 0.64034 0.65547 Alpha virt. eigenvalues -- 0.66349 0.67397 0.67675 0.70186 0.71210 Alpha virt. eigenvalues -- 0.71494 0.72964 0.73666 0.74229 0.74960 Alpha virt. eigenvalues -- 0.75096 0.75312 0.77341 0.78792 0.81013 Alpha virt. eigenvalues -- 0.82272 0.84580 0.87351 0.89126 0.90700 Alpha virt. eigenvalues -- 0.91376 0.93591 0.95351 0.96952 1.01110 Alpha virt. eigenvalues -- 1.02384 1.04560 1.05719 1.07070 1.09968 Alpha virt. eigenvalues -- 1.12132 1.14527 1.17269 1.18962 1.20855 Alpha virt. eigenvalues -- 1.23245 1.23718 1.25512 1.27670 1.29227 Alpha virt. eigenvalues -- 1.30091 1.31237 1.31617 1.34046 1.38590 Alpha virt. eigenvalues -- 1.38833 1.39724 1.39996 1.41713 1.45642 Alpha virt. eigenvalues -- 1.47299 1.48571 1.49185 1.50196 1.52307 Alpha virt. eigenvalues -- 1.58019 1.66658 1.67291 1.69425 1.70836 Alpha virt. eigenvalues -- 1.72910 1.76197 1.79887 1.81835 1.83326 Alpha virt. eigenvalues -- 1.84463 1.85571 1.86194 1.88240 1.89815 Alpha virt. eigenvalues -- 1.92621 1.94748 1.96189 1.98987 2.01572 Alpha virt. eigenvalues -- 2.04194 2.07619 2.09452 2.13506 2.14799 Alpha virt. eigenvalues -- 2.16170 2.17694 2.21086 2.22189 2.23695 Alpha virt. eigenvalues -- 2.25175 2.25932 2.26529 2.27929 2.30037 Alpha virt. eigenvalues -- 2.32121 2.33020 2.35663 2.36200 2.37979 Alpha virt. eigenvalues -- 2.40290 2.41729 2.44461 2.44960 2.46866 Alpha virt. eigenvalues -- 2.52258 2.55787 2.56813 2.61261 2.64121 Alpha virt. eigenvalues -- 2.72553 2.74225 2.74767 2.76990 2.78294 Alpha virt. eigenvalues -- 2.80597 2.81567 2.82777 2.83657 2.85094 Alpha virt. eigenvalues -- 2.86546 2.89727 2.91890 2.99907 3.02763 Alpha virt. eigenvalues -- 3.11901 3.20015 3.21860 3.23036 3.25911 Alpha virt. eigenvalues -- 3.27504 3.28585 3.32059 3.34392 3.38652 Alpha virt. eigenvalues -- 3.38820 3.41035 3.44268 3.45020 3.45821 Alpha virt. eigenvalues -- 3.49119 3.51525 3.53120 3.55034 3.55866 Alpha virt. eigenvalues -- 3.56910 3.59757 3.61066 3.62690 3.63822 Alpha virt. eigenvalues -- 3.64834 3.66624 3.68749 3.74353 3.75900 Alpha virt. eigenvalues -- 3.79485 3.81480 3.86226 3.89758 3.92592 Alpha virt. eigenvalues -- 4.18818 4.19304 4.21251 4.22391 4.23449 Alpha virt. eigenvalues -- 4.27711 4.31277 4.39561 4.41732 4.42447 Alpha virt. eigenvalues -- 4.46246 5.98011 6.39849 6.43019 6.48871 Alpha virt. eigenvalues -- 9.10150 9.10417 9.22900 9.28031 9.46735 Alpha virt. eigenvalues -- 11.54148 11.68303 11.73868 23.84840 23.89954 Alpha virt. eigenvalues -- 23.96613 23.98963 24.01602 24.04976 66.89884 Alpha virt. eigenvalues -- 141.47705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568446 0.297346 0.092897 -0.119751 0.140062 -0.027104 2 Si 0.297346 11.496848 0.258736 -0.067940 -0.130064 -0.003125 3 C 0.092897 0.258736 5.709694 0.046691 -0.023630 0.011648 4 C -0.119751 -0.067940 0.046691 5.393151 0.110218 -0.037284 5 C 0.140062 -0.130064 -0.023630 0.110218 5.464196 0.412017 6 H -0.027104 -0.003125 0.011648 -0.037284 0.412017 0.606266 7 H -0.058806 0.025376 -0.015514 -0.033264 0.418217 -0.039841 8 H -0.000741 0.023555 -0.075628 0.468079 -0.075977 -0.008186 9 H 0.013475 0.002201 -0.018044 0.386609 -0.027561 -0.000990 10 H -0.010118 -0.016284 0.392850 -0.040219 0.015371 -0.000182 11 H -0.005380 -0.024208 0.394820 -0.029198 0.016634 -0.000180 12 F 0.034504 0.308843 0.027404 -0.020998 -0.021054 -0.000085 13 C -0.043194 0.287440 -0.027669 0.030094 -0.034331 -0.001342 14 C -0.019760 -0.043424 -0.017443 0.021517 0.033701 0.000582 15 H -0.002710 0.006663 -0.002711 -0.001667 -0.000430 0.000026 16 H 0.001404 -0.002530 0.000434 0.001058 -0.000642 -0.000002 17 H -0.002162 0.006482 0.000571 -0.004300 0.000601 0.000003 18 H -0.008919 -0.022825 -0.000552 -0.000526 0.000973 -0.000000 19 H 0.001396 -0.008293 -0.013281 -0.000733 -0.000770 0.000010 20 H 0.390691 -0.046970 -0.003068 0.014747 0.005239 -0.001854 21 H 0.396805 0.019674 -0.016275 0.021340 -0.085251 -0.011235 7 8 9 10 11 12 1 C -0.058806 -0.000741 0.013475 -0.010118 -0.005380 0.034504 2 Si 0.025376 0.023555 0.002201 -0.016284 -0.024208 0.308843 3 C -0.015514 -0.075628 -0.018044 0.392850 0.394820 0.027404 4 C -0.033264 0.468079 0.386609 -0.040219 -0.029198 -0.020998 5 C 0.418217 -0.075977 -0.027561 0.015371 0.016634 -0.021054 6 H -0.039841 -0.008186 -0.000990 -0.000182 -0.000180 -0.000085 7 H 0.592587 0.007947 -0.008204 0.000923 -0.000211 -0.000997 8 H 0.007947 0.600086 -0.039811 0.007413 -0.010795 -0.000141 9 H -0.008204 -0.039811 0.604895 -0.011751 -0.000570 -0.000025 10 H 0.000923 0.007413 -0.011751 0.561403 -0.030169 -0.002423 11 H -0.000211 -0.010795 -0.000570 -0.030169 0.572409 0.000762 12 F -0.000997 -0.000141 -0.000025 -0.002423 0.000762 9.230599 13 C 0.000006 -0.000975 -0.000662 -0.003038 0.007299 -0.063628 14 C -0.000450 -0.000215 -0.000056 0.003397 -0.006277 0.014856 15 H 0.000005 -0.000041 -0.000002 -0.000029 0.000119 -0.000052 16 H 0.000000 -0.000009 -0.000001 0.000002 -0.000100 -0.000153 17 H 0.000006 0.000146 0.000031 -0.000000 0.000875 -0.000047 18 H 0.000010 0.000008 0.000008 -0.000051 -0.000055 -0.000392 19 H 0.000005 0.000038 -0.000004 0.000088 0.000716 0.000987 20 H -0.009038 -0.000138 -0.000198 -0.000030 0.000027 -0.001155 21 H 0.007830 0.000587 -0.000097 -0.000173 -0.000108 0.000790 13 14 15 16 17 18 1 C -0.043194 -0.019760 -0.002710 0.001404 -0.002162 -0.008919 2 Si 0.287440 -0.043424 0.006663 -0.002530 0.006482 -0.022825 3 C -0.027669 -0.017443 -0.002711 0.000434 0.000571 -0.000552 4 C 0.030094 0.021517 -0.001667 0.001058 -0.004300 -0.000526 5 C -0.034331 0.033701 -0.000430 -0.000642 0.000601 0.000973 6 H -0.001342 0.000582 0.000026 -0.000002 0.000003 -0.000000 7 H 0.000006 -0.000450 0.000005 0.000000 0.000006 0.000010 8 H -0.000975 -0.000215 -0.000041 -0.000009 0.000146 0.000008 9 H -0.000662 -0.000056 -0.000002 -0.000001 0.000031 0.000008 10 H -0.003038 0.003397 -0.000029 0.000002 -0.000000 -0.000051 11 H 0.007299 -0.006277 0.000119 -0.000100 0.000875 -0.000055 12 F -0.063628 0.014856 -0.000052 -0.000153 -0.000047 -0.000392 13 C 5.911475 -0.213194 -0.056662 -0.007676 -0.063409 0.408153 14 C -0.213194 5.461464 0.426615 0.384227 0.430529 -0.037718 15 H -0.056662 0.426615 0.575374 -0.031037 -0.034869 -0.005479 16 H -0.007676 0.384227 -0.031037 0.579900 -0.031230 -0.007507 17 H -0.063409 0.430529 -0.034869 -0.031230 0.573487 0.007670 18 H 0.408153 -0.037718 -0.005479 -0.007507 0.007670 0.572257 19 H 0.393578 -0.035603 0.007520 -0.008100 -0.004788 -0.031804 20 H -0.000949 0.004172 -0.000064 -0.000001 -0.000017 0.000082 21 H 0.006445 -0.009286 0.002319 -0.000078 0.000160 0.000770 19 20 21 1 C 0.001396 0.390691 0.396805 2 Si -0.008293 -0.046970 0.019674 3 C -0.013281 -0.003068 -0.016275 4 C -0.000733 0.014747 0.021340 5 C -0.000770 0.005239 -0.085251 6 H 0.000010 -0.001854 -0.011235 7 H 0.000005 -0.009038 0.007830 8 H 0.000038 -0.000138 0.000587 9 H -0.000004 -0.000198 -0.000097 10 H 0.000088 -0.000030 -0.000173 11 H 0.000716 0.000027 -0.000108 12 F 0.000987 -0.001155 0.000790 13 C 0.393578 -0.000949 0.006445 14 C -0.035603 0.004172 -0.009286 15 H 0.007520 -0.000064 0.002319 16 H -0.008100 -0.000001 -0.000078 17 H -0.004788 -0.000017 0.000160 18 H -0.031804 0.000082 0.000770 19 H 0.571034 -0.000091 -0.000059 20 H -0.000091 0.560104 -0.031126 21 H -0.000059 -0.031126 0.580576 Mulliken charges: 1 1 C -0.638380 2 Si 1.632500 3 C -0.721930 4 C -0.137623 5 C -0.217516 6 H 0.100856 7 H 0.113414 8 H 0.104799 9 H 0.100756 10 H 0.133020 11 H 0.113591 12 F -0.507593 13 C -0.527763 14 C -0.397633 15 H 0.117113 16 H 0.122042 17 H 0.120262 18 H 0.125901 19 H 0.128154 20 H 0.119638 21 H 0.116391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402351 2 Si 1.632500 3 C -0.475319 4 C 0.067933 5 C -0.003246 12 F -0.507593 13 C -0.273708 14 C -0.038216 APT charges: 1 1 C -0.289873 2 Si 1.589916 3 C -0.290899 4 C 0.115718 5 C 0.116778 6 H -0.057532 7 H -0.039774 8 H -0.043159 9 H -0.054108 10 H -0.016428 11 H -0.003110 12 F -0.713226 13 C -0.273386 14 C 0.085296 15 H -0.014188 16 H -0.033315 17 H -0.014861 18 H -0.021376 19 H -0.022490 20 H -0.012335 21 H -0.007648 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.309856 2 Si 1.589916 3 C -0.310437 4 C 0.018451 5 C 0.019472 12 F -0.713226 13 C -0.317252 14 C 0.022932 Electronic spatial extent (au): = 1261.2799 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1629 Y= -1.8964 Z= 0.2190 Tot= 1.9159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2512 YY= -63.3086 ZZ= -57.1772 XY= 0.8958 XZ= -0.1796 YZ= 0.5734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6611 YY= -4.3962 ZZ= 1.7351 XY= 0.8958 XZ= -0.1796 YZ= 0.5734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6294 YYY= 2.5404 ZZZ= -1.9981 XYY= 1.7577 XXY= 7.0893 XXZ= -1.6378 XZZ= -2.3615 YZZ= 6.5418 YYZ= 1.9293 XYZ= -1.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.4159 YYYY= -477.0513 ZZZZ= -333.3706 XXXY= -3.2704 XXXZ= -3.1670 YYYX= -1.4587 YYYZ= 0.1225 ZZZX= 0.9223 ZZZY= -3.4573 XXYY= -232.4966 XXZZ= -211.1314 YYZZ= -123.8349 XXYZ= -2.4769 YYXZ= 1.2419 ZZXY= -1.3221 N-N= 4.865555567098D+02 E-N=-2.449408198259D+03 KE= 6.240301449450D+02 Exact polarizability: 102.778 -1.158 85.495 0.215 1.065 87.008 Approx polarizability: 131.188 -1.728 123.986 0.035 0.065 124.205 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 0.001465171 0.005676750 0.002736318 2 14 -0.000001723 0.000142917 -0.000041806 3 6 0.000484676 0.000641760 0.000189915 4 6 0.000350430 0.000302849 -0.000250051 5 6 0.000335608 0.001058662 -0.000447585 6 1 0.000248391 -0.000233866 0.000254474 7 1 -0.000528919 -0.000821296 0.000206505 8 1 -0.000143015 -0.000354612 0.000073044 9 1 -0.000214028 0.000041683 0.000149080 10 1 -0.000177663 -0.000288806 0.000226752 11 1 -0.000314275 -0.000356365 -0.000415491 12 9 -0.000000724 -0.000036612 0.000004542 13 6 -0.000078774 0.000026718 -0.000392603 14 6 -0.000744928 0.000052195 -0.001402813 15 1 0.000494705 -0.000449819 0.001005437 16 1 0.000499557 0.000095114 -0.000047168 17 1 -0.000249012 0.000298512 0.000444563 18 1 -0.000076802 0.000087603 0.000135133 19 1 0.000156860 -0.000117815 0.000272154 20 1 -0.000715377 -0.004085916 -0.003837908 21 1 -0.000790158 -0.001679657 0.001137507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676750 RMS 0.001180631 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= 2 ID= 42 Difference= 1.9017925828D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 4 Difference= 1.7335375869D-02 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 60.3403 69.4546 143.6200 Red. masses -- 2.7133 2.1069 2.2845 Frc consts -- 0.0058 0.0060 0.0278 IR Inten -- 0.2698 0.1690 0.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.01 -0.06 -0.05 -0.02 -0.01 0.01 0.01 2 14 0.01 0.07 0.00 0.00 0.02 -0.04 -0.03 0.02 0.04 3 6 -0.00 0.04 0.01 0.06 0.09 -0.03 -0.14 -0.10 0.02 4 6 -0.15 -0.12 0.03 -0.02 -0.00 -0.03 -0.07 -0.02 0.01 5 6 -0.04 -0.14 0.01 -0.05 -0.09 0.02 -0.02 0.08 -0.06 6 1 -0.13 -0.22 0.03 -0.11 -0.16 0.02 0.08 0.17 -0.07 7 1 0.11 -0.24 -0.02 0.01 -0.11 0.10 -0.11 0.12 -0.15 8 1 -0.33 -0.05 0.06 -0.08 0.00 -0.11 -0.02 -0.01 0.10 9 1 -0.18 -0.30 0.04 0.00 -0.01 0.00 -0.10 -0.03 -0.03 10 1 0.14 0.02 0.10 0.12 0.12 0.05 -0.20 -0.18 -0.13 11 1 -0.03 0.16 -0.06 0.08 0.17 -0.11 -0.23 -0.18 0.16 12 9 -0.07 0.07 -0.03 -0.02 0.03 0.04 0.12 0.02 0.06 13 6 0.05 -0.04 0.05 0.01 -0.02 -0.12 -0.02 0.00 -0.09 14 6 0.17 -0.07 -0.08 0.07 -0.01 0.20 0.14 -0.02 -0.05 15 1 0.27 -0.13 -0.16 -0.06 0.24 0.37 -0.08 0.11 0.12 16 1 0.19 -0.16 -0.02 0.07 -0.05 0.08 0.16 -0.17 -0.36 17 1 0.15 0.05 -0.17 0.23 -0.19 0.40 0.48 -0.04 0.12 18 1 0.05 -0.16 0.13 -0.10 0.15 -0.30 -0.19 -0.00 -0.18 19 1 -0.03 0.01 0.12 0.09 -0.25 -0.27 0.07 -0.10 -0.18 20 1 0.15 0.18 -0.09 -0.05 -0.08 0.01 -0.01 -0.00 0.03 21 1 -0.06 0.22 0.13 -0.11 -0.05 -0.05 0.05 -0.03 0.00 4 5 6 A A A Frequencies -- 148.1603 208.1252 251.6975 Red. masses -- 2.2174 1.6955 2.6643 Frc consts -- 0.0287 0.0433 0.0994 IR Inten -- 1.1292 2.3546 5.7306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 -0.01 -0.00 0.04 -0.02 -0.03 0.06 0.00 2 14 -0.03 0.02 -0.04 0.00 -0.01 -0.04 -0.03 -0.05 -0.02 3 6 -0.02 -0.00 -0.02 0.03 -0.03 -0.02 0.07 0.14 -0.04 4 6 0.02 0.06 -0.01 -0.04 -0.05 0.05 -0.09 0.01 0.02 5 6 -0.09 -0.00 0.05 -0.00 0.07 -0.04 -0.04 0.07 -0.03 6 1 -0.10 -0.02 0.05 0.06 0.16 -0.01 0.01 0.13 -0.03 7 1 -0.11 0.04 0.14 -0.07 0.08 -0.14 -0.08 0.08 -0.11 8 1 0.10 0.01 -0.09 -0.12 0.01 0.15 -0.26 0.10 0.08 9 1 0.06 0.17 0.02 -0.06 -0.18 0.06 -0.10 -0.18 0.06 10 1 -0.07 -0.00 -0.06 0.09 -0.07 -0.02 0.19 0.28 0.26 11 1 -0.01 -0.05 0.01 0.02 -0.02 -0.02 0.21 0.31 -0.29 12 9 0.12 0.01 -0.06 0.02 0.01 0.14 0.20 -0.05 -0.02 13 6 -0.02 0.02 0.09 0.00 -0.02 -0.10 -0.04 -0.07 0.07 14 6 0.15 -0.01 0.04 -0.01 -0.01 0.02 -0.07 -0.09 0.02 15 1 0.49 -0.06 -0.15 0.40 -0.04 -0.19 -0.26 -0.09 0.10 16 1 0.18 -0.11 0.38 -0.01 0.05 0.54 -0.09 -0.06 -0.20 17 1 -0.09 0.11 -0.15 -0.45 -0.02 -0.18 0.08 -0.09 0.09 18 1 0.08 -0.07 0.20 0.00 0.05 -0.14 0.03 -0.12 0.14 19 1 -0.19 0.04 0.19 0.00 -0.08 -0.13 -0.12 -0.02 0.14 20 1 -0.21 -0.19 0.10 -0.03 0.10 -0.08 -0.04 0.17 -0.11 21 1 -0.18 -0.17 -0.15 0.06 0.05 0.04 0.05 0.10 0.12 7 8 9 A A A Frequencies -- 264.1210 283.5438 330.1225 Red. masses -- 1.8991 2.3875 3.0705 Frc consts -- 0.0781 0.1131 0.1972 IR Inten -- 3.1743 6.9515 0.4883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.05 -0.05 0.12 -0.07 -0.02 -0.03 0.00 2 14 -0.02 -0.01 0.06 -0.00 -0.01 -0.11 0.07 0.12 -0.01 3 6 -0.08 0.03 0.02 0.01 -0.09 -0.08 -0.05 -0.02 -0.01 4 6 0.03 0.08 -0.08 0.07 0.02 -0.01 -0.03 0.01 0.02 5 6 -0.00 -0.09 0.04 -0.04 -0.04 0.06 -0.01 0.01 0.02 6 1 -0.15 -0.26 0.02 -0.19 -0.15 0.11 -0.01 -0.00 0.00 7 1 0.17 -0.16 0.18 0.11 -0.11 0.17 -0.02 0.02 0.04 8 1 0.15 -0.01 -0.23 0.17 -0.04 -0.10 -0.02 0.02 0.04 9 1 0.05 0.27 -0.10 0.12 0.15 0.03 -0.03 0.00 0.01 10 1 -0.19 0.07 -0.02 -0.05 -0.17 -0.23 -0.07 -0.19 -0.26 11 1 -0.10 -0.01 0.07 -0.00 -0.23 0.05 -0.21 -0.13 0.21 12 9 0.09 -0.02 -0.04 0.01 0.02 0.15 0.05 0.13 -0.02 13 6 -0.03 -0.04 -0.08 0.00 -0.00 0.08 0.11 -0.18 0.01 14 6 -0.03 -0.04 -0.00 -0.01 -0.01 0.01 -0.16 -0.17 0.02 15 1 0.16 -0.05 -0.10 -0.21 -0.00 0.11 -0.28 -0.27 0.03 16 1 -0.03 -0.02 0.24 -0.02 -0.02 -0.24 -0.22 0.11 0.00 17 1 -0.23 -0.05 -0.09 0.18 -0.01 0.10 -0.29 -0.27 0.02 18 1 -0.17 0.01 -0.18 0.17 -0.07 0.21 0.08 -0.17 -0.01 19 1 0.08 -0.13 -0.18 -0.16 0.08 0.20 0.09 -0.17 0.02 20 1 0.16 0.26 -0.13 -0.04 0.30 -0.25 -0.04 -0.22 0.20 21 1 0.03 0.26 0.28 -0.09 0.27 0.14 -0.13 -0.14 -0.25 10 11 12 A A A Frequencies -- 401.7016 498.5397 594.1604 Red. masses -- 4.6342 2.0944 2.3124 Frc consts -- 0.4406 0.3067 0.4810 IR Inten -- 11.0111 2.7174 4.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.15 0.09 -0.02 -0.04 0.05 -0.10 0.20 2 14 0.15 -0.10 0.01 -0.01 -0.03 -0.06 0.03 0.01 -0.01 3 6 -0.10 0.06 -0.14 -0.07 0.06 -0.04 0.09 0.02 -0.14 4 6 -0.16 0.11 -0.04 -0.09 0.13 0.09 0.00 0.01 -0.01 5 6 -0.17 0.06 0.03 0.15 0.01 0.10 -0.01 -0.02 0.01 6 1 -0.08 0.05 -0.08 -0.07 -0.29 0.04 0.19 0.06 -0.11 7 1 -0.23 0.11 0.05 0.39 -0.10 0.30 -0.18 0.08 -0.04 8 1 -0.21 0.13 -0.05 -0.32 0.27 0.28 -0.13 0.07 -0.01 9 1 -0.10 0.06 0.06 -0.19 -0.22 0.03 0.05 -0.12 0.09 10 1 -0.16 -0.02 -0.29 -0.15 -0.02 -0.21 0.05 -0.18 -0.44 11 1 -0.24 -0.02 0.05 -0.06 -0.14 0.12 -0.08 -0.16 0.13 12 9 -0.06 -0.14 -0.01 0.01 -0.04 0.00 -0.01 0.06 -0.02 13 6 0.26 0.01 -0.01 -0.04 0.01 -0.01 -0.16 0.02 -0.02 14 6 0.04 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.03 0.00 15 1 -0.04 0.01 0.00 0.03 0.04 -0.00 0.05 0.08 0.02 16 1 0.01 0.25 -0.03 0.02 -0.05 0.00 0.01 -0.20 0.02 17 1 -0.03 0.01 0.00 0.03 0.02 0.00 0.07 -0.01 0.03 18 1 0.34 0.08 -0.01 -0.01 0.01 0.00 -0.06 -0.06 0.09 19 1 0.32 0.10 -0.00 -0.05 0.01 -0.00 -0.29 0.04 0.07 20 1 -0.11 0.15 0.01 -0.09 -0.13 0.10 0.17 0.11 -0.04 21 1 -0.10 0.09 0.24 0.10 -0.14 -0.21 0.15 0.03 0.48 13 14 15 A A A Frequencies -- 647.8284 707.6563 710.1225 Red. masses -- 1.9752 1.9564 1.9156 Frc consts -- 0.4884 0.5772 0.5691 IR Inten -- 7.9426 37.7704 29.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.06 0.08 0.04 0.14 -0.01 0.12 -0.01 2 14 -0.03 -0.01 -0.09 0.04 -0.02 -0.08 0.09 0.02 0.04 3 6 -0.08 0.04 0.17 -0.10 -0.11 -0.06 0.02 0.01 0.02 4 6 -0.02 0.00 0.02 -0.05 0.00 0.00 -0.01 -0.03 -0.04 5 6 0.04 -0.02 0.01 -0.00 0.02 0.05 -0.03 0.02 -0.03 6 1 0.18 0.06 -0.05 0.06 -0.04 -0.07 -0.15 -0.04 0.04 7 1 -0.09 0.04 -0.07 0.02 -0.00 0.01 0.10 -0.07 -0.03 8 1 0.10 -0.06 -0.05 0.19 -0.11 -0.06 0.02 -0.04 -0.07 9 1 -0.08 0.17 -0.11 -0.01 0.27 -0.01 0.02 0.03 -0.00 10 1 -0.07 0.07 0.21 0.05 0.18 0.44 0.02 -0.02 -0.02 11 1 -0.13 0.13 0.13 0.22 0.14 -0.50 -0.12 0.06 0.08 12 9 0.00 0.02 -0.00 -0.01 0.05 0.01 -0.00 -0.08 0.01 13 6 0.07 -0.02 -0.11 -0.04 0.01 0.03 -0.12 0.01 -0.10 14 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 15 1 -0.03 0.18 0.09 0.01 -0.06 -0.03 0.08 0.27 0.08 16 1 -0.01 0.10 0.05 0.00 -0.08 -0.02 0.02 -0.20 0.12 17 1 -0.03 -0.21 0.12 0.02 0.07 -0.04 0.05 -0.17 0.12 18 1 0.47 -0.18 0.22 -0.13 0.07 -0.06 0.17 -0.21 0.21 19 1 -0.31 0.21 0.21 0.03 -0.08 -0.06 -0.41 0.25 0.18 20 1 0.09 0.07 -0.10 0.08 -0.17 0.36 -0.04 -0.18 0.31 21 1 0.13 0.01 0.27 0.00 -0.09 -0.13 -0.12 -0.06 -0.39 16 17 18 A A A Frequencies -- 741.9780 788.6857 847.2576 Red. masses -- 2.4835 2.6902 2.9971 Frc consts -- 0.8056 0.9859 1.2676 IR Inten -- 58.0083 79.1227 81.3066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.07 -0.08 -0.09 -0.11 0.08 -0.12 -0.11 2 14 0.13 0.01 -0.09 0.11 -0.09 0.08 0.03 0.15 0.02 3 6 -0.04 0.10 0.15 -0.07 -0.07 -0.01 -0.03 -0.09 -0.05 4 6 -0.02 -0.01 0.03 0.00 0.03 -0.01 -0.06 0.13 0.12 5 6 -0.00 -0.02 0.02 0.03 0.04 0.01 -0.08 -0.03 -0.02 6 1 0.15 0.15 0.03 -0.12 -0.08 0.04 0.00 -0.06 -0.14 7 1 -0.17 0.05 -0.12 0.09 0.06 0.23 -0.15 0.04 0.07 8 1 0.05 -0.06 -0.09 -0.04 0.10 0.21 0.12 0.05 0.13 9 1 -0.07 0.15 -0.08 -0.06 -0.14 -0.06 0.01 0.26 0.18 10 1 -0.06 -0.00 0.00 -0.08 0.16 0.29 0.18 -0.03 0.19 11 1 -0.27 0.13 0.30 0.09 0.08 -0.25 0.37 -0.11 -0.32 12 9 -0.01 -0.05 0.01 -0.02 0.16 -0.03 -0.01 -0.15 0.01 13 6 -0.12 0.04 0.09 -0.05 0.02 -0.04 -0.01 0.01 -0.02 14 6 -0.03 -0.03 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 15 1 0.04 -0.20 -0.09 0.05 0.15 0.04 -0.01 0.10 0.04 16 1 0.01 -0.25 -0.09 0.01 -0.13 0.08 -0.01 0.03 0.07 17 1 0.08 0.25 -0.11 0.02 -0.12 0.07 -0.04 -0.15 0.06 18 1 -0.36 0.22 -0.16 0.01 -0.12 0.08 -0.10 -0.17 0.05 19 1 0.06 -0.24 -0.14 -0.10 0.16 0.06 -0.06 0.08 0.04 20 1 -0.05 0.12 -0.22 -0.29 0.27 -0.46 0.28 0.08 -0.36 21 1 -0.09 0.09 0.08 0.00 0.08 0.20 0.02 0.10 0.19 19 20 21 A A A Frequencies -- 851.3128 865.2452 930.6147 Red. masses -- 3.1460 2.2823 1.1969 Frc consts -- 1.3434 1.0067 0.6107 IR Inten -- 30.2855 29.2363 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.13 0.01 -0.12 -0.00 -0.03 0.00 2 14 -0.01 0.09 0.02 -0.02 -0.08 0.04 -0.00 0.01 0.01 3 6 -0.14 0.05 -0.16 -0.04 0.10 -0.10 0.03 0.01 -0.01 4 6 0.07 -0.17 -0.06 -0.05 -0.03 0.13 -0.07 -0.04 0.01 5 6 0.19 0.02 0.17 -0.05 -0.05 0.10 0.00 0.08 -0.01 6 1 0.31 0.29 0.31 0.18 0.28 0.19 -0.27 -0.16 0.02 7 1 -0.03 0.12 0.03 -0.24 -0.03 -0.31 0.31 -0.10 0.06 8 1 0.09 -0.17 -0.04 0.15 -0.21 -0.29 0.28 -0.19 -0.02 9 1 -0.01 -0.14 -0.19 0.11 0.42 0.24 -0.04 0.32 -0.04 10 1 0.02 0.07 -0.01 0.04 -0.05 -0.22 0.38 -0.26 -0.07 11 1 -0.20 0.26 -0.30 -0.06 -0.03 0.02 -0.18 0.15 0.02 12 9 -0.00 -0.10 0.00 0.01 0.07 -0.01 -0.00 -0.00 -0.01 13 6 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.00 0.00 0.01 15 1 -0.02 0.05 0.03 0.04 0.15 0.03 -0.01 -0.08 -0.02 16 1 -0.01 0.06 0.04 0.01 -0.03 0.07 -0.00 0.01 -0.05 17 1 -0.03 -0.10 0.03 0.01 -0.08 0.05 0.01 0.08 -0.03 18 1 -0.06 -0.11 0.02 0.01 -0.07 0.04 0.05 0.06 -0.01 19 1 -0.02 0.03 0.02 0.10 0.15 0.01 -0.06 -0.07 0.00 20 1 -0.34 0.17 -0.13 0.04 -0.05 -0.04 -0.24 0.07 -0.06 21 1 -0.12 0.08 0.12 -0.00 -0.00 -0.24 0.39 -0.15 0.11 22 23 24 A A A Frequencies -- 953.2876 979.5952 981.6349 Red. masses -- 1.6825 1.5828 1.2548 Frc consts -- 0.9008 0.8949 0.7124 IR Inten -- 2.1576 1.7899 10.6797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.02 2 14 -0.00 -0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.04 3 6 0.08 -0.04 0.03 0.01 0.00 0.01 0.01 0.01 0.02 4 6 -0.13 0.07 -0.02 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 5 6 0.13 -0.06 -0.01 -0.02 0.01 0.00 -0.03 0.03 -0.01 6 1 0.37 -0.01 -0.20 -0.04 -0.01 0.00 -0.11 -0.05 -0.00 7 1 -0.03 -0.01 -0.20 0.02 -0.01 0.00 0.06 -0.01 0.07 8 1 0.02 -0.03 -0.19 -0.02 -0.00 -0.02 0.02 -0.01 0.04 9 1 -0.20 0.28 -0.20 0.01 -0.01 0.01 -0.00 -0.04 -0.03 10 1 0.22 -0.19 -0.05 -0.04 0.02 0.01 0.03 -0.03 -0.01 11 1 0.28 -0.23 0.04 -0.05 0.02 0.04 -0.10 0.07 0.06 12 9 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.01 -0.06 -0.12 0.04 0.02 0.03 0.08 14 6 0.00 0.00 -0.02 0.08 0.15 -0.04 -0.02 -0.04 -0.07 15 1 0.02 0.11 0.02 -0.14 0.12 0.06 0.09 0.40 0.08 16 1 0.00 0.00 0.06 -0.00 0.56 0.02 0.01 -0.13 0.23 17 1 -0.01 -0.09 0.04 -0.17 -0.12 0.02 0.00 -0.36 0.16 18 1 -0.09 -0.08 0.01 -0.44 -0.46 0.04 -0.34 -0.17 0.00 19 1 0.10 0.08 -0.01 -0.19 -0.30 0.03 0.50 0.35 -0.06 20 1 -0.38 0.11 0.00 -0.03 0.01 0.00 0.04 -0.02 0.03 21 1 -0.28 0.08 -0.06 0.04 -0.02 -0.01 0.11 -0.04 0.05 25 26 27 A A A Frequencies -- 1021.1799 1024.0393 1052.9626 Red. masses -- 1.9366 2.8174 1.1031 Frc consts -- 1.1898 1.7407 0.7206 IR Inten -- 6.8741 13.7548 22.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.14 0.03 0.07 -0.01 -0.01 0.01 2 14 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.03 -0.01 3 6 0.02 -0.01 0.01 -0.10 0.09 -0.07 0.01 -0.02 0.01 4 6 -0.02 -0.00 -0.01 0.11 -0.00 0.21 -0.01 -0.01 -0.00 5 6 -0.01 0.00 0.02 0.07 -0.09 -0.21 -0.01 0.00 0.01 6 1 -0.03 0.05 0.08 0.06 -0.25 -0.35 -0.08 0.08 0.15 7 1 0.05 -0.07 -0.13 0.23 -0.22 -0.30 0.15 -0.17 -0.30 8 1 -0.11 -0.00 -0.18 0.24 -0.04 0.26 -0.21 0.00 -0.32 9 1 0.04 0.01 0.06 0.25 0.08 0.39 0.10 -0.01 0.15 10 1 -0.16 0.10 -0.00 -0.10 0.11 -0.05 -0.36 0.23 0.04 11 1 0.07 -0.09 0.04 -0.09 0.08 -0.07 0.24 -0.21 0.00 12 9 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 13 6 0.00 0.22 -0.02 -0.00 0.02 0.01 0.01 -0.05 0.00 14 6 0.09 -0.16 0.01 0.01 -0.01 -0.00 -0.03 0.03 -0.00 15 1 -0.27 -0.36 0.09 -0.02 -0.01 0.01 0.08 0.10 -0.02 16 1 -0.04 0.45 -0.02 -0.00 0.04 0.01 0.01 -0.15 0.01 17 1 -0.27 -0.40 -0.01 -0.03 -0.06 0.01 0.08 0.10 0.01 18 1 -0.22 -0.02 0.01 -0.07 -0.03 0.00 0.04 -0.00 -0.01 19 1 -0.19 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 20 1 -0.15 0.03 0.01 -0.17 0.04 0.07 -0.30 0.07 -0.02 21 1 0.17 -0.08 -0.01 -0.06 -0.01 0.06 0.41 -0.17 0.07 28 29 30 A A A Frequencies -- 1105.2506 1182.1971 1225.6183 Red. masses -- 1.2204 1.6435 1.4936 Frc consts -- 0.8784 1.3533 1.3219 IR Inten -- 45.2827 3.6910 0.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.00 -0.13 0.01 -0.05 -0.01 0.06 -0.02 2 14 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 6 -0.05 0.06 -0.00 0.09 -0.10 -0.04 -0.06 -0.03 0.01 4 6 0.02 -0.01 0.04 -0.07 0.06 0.02 0.07 0.11 -0.03 5 6 0.03 -0.01 -0.03 0.09 -0.01 0.02 -0.04 -0.12 0.03 6 1 -0.20 0.19 0.37 0.08 0.09 0.13 0.15 0.13 0.08 7 1 0.05 -0.02 -0.02 0.05 -0.02 -0.11 -0.20 -0.07 -0.20 8 1 0.02 -0.02 -0.01 -0.03 0.01 -0.12 -0.11 0.22 0.15 9 1 -0.24 0.05 -0.37 0.03 0.14 0.15 0.01 -0.20 -0.03 10 1 0.12 -0.12 -0.10 -0.18 0.19 0.13 0.44 -0.30 0.06 11 1 0.40 -0.28 -0.05 -0.49 0.33 0.04 -0.16 0.20 -0.11 12 9 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.00 16 1 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 17 1 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.00 18 1 -0.03 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.00 19 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 20 1 0.45 -0.16 0.09 0.54 -0.20 0.06 -0.21 -0.00 0.09 21 1 0.17 -0.04 0.12 0.18 -0.01 0.16 0.49 -0.18 -0.01 31 32 33 A A A Frequencies -- 1263.1345 1275.7800 1283.6622 Red. masses -- 1.2439 1.5097 1.3229 Frc consts -- 1.1694 1.4477 1.2843 IR Inten -- 1.4964 3.6632 7.0999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.06 0.02 -0.05 2 14 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 3 6 0.01 -0.00 -0.00 0.03 0.00 -0.02 -0.07 0.04 0.05 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.06 5 6 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.03 0.05 0.05 6 1 0.02 -0.01 -0.03 0.02 -0.00 -0.02 0.21 -0.19 -0.35 7 1 -0.01 -0.00 -0.00 -0.08 0.04 0.05 0.01 0.10 0.16 8 1 0.00 0.00 0.01 0.09 -0.02 0.11 -0.16 -0.03 -0.26 9 1 -0.02 -0.00 -0.04 -0.10 0.02 -0.14 0.33 -0.06 0.47 10 1 -0.01 0.01 0.00 -0.08 0.07 -0.01 0.22 -0.22 -0.06 11 1 -0.02 0.01 0.01 -0.04 0.00 0.03 0.23 -0.12 -0.05 12 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 -0.08 0.16 0.09 -0.01 0.02 0.02 -0.00 14 6 0.00 0.01 0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 15 1 0.02 -0.34 -0.05 0.18 0.10 -0.08 0.03 0.01 -0.01 16 1 -0.00 -0.01 -0.21 -0.02 -0.30 0.02 -0.00 -0.04 -0.00 17 1 -0.02 0.33 -0.11 0.18 0.11 0.06 0.02 0.02 0.00 18 1 -0.25 -0.52 0.10 -0.42 -0.39 -0.02 -0.08 -0.08 0.00 19 1 0.26 0.53 -0.00 -0.43 -0.39 0.11 -0.07 -0.06 0.01 20 1 0.00 -0.01 0.01 -0.06 0.00 0.02 0.26 -0.11 0.04 21 1 0.05 -0.02 0.01 0.07 -0.03 -0.02 0.15 -0.01 0.08 34 35 36 A A A Frequencies -- 1288.1504 1345.3854 1351.0360 Red. masses -- 1.1989 1.3709 1.2658 Frc consts -- 1.1721 1.4620 1.3613 IR Inten -- 2.6643 1.5447 0.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.04 0.01 0.02 0.02 -0.01 -0.02 -0.02 2 14 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.04 0.02 -0.02 0.00 0.02 0.02 0.01 0.03 0.02 4 6 -0.02 -0.05 0.01 -0.09 0.00 -0.08 -0.04 0.01 -0.10 5 6 -0.03 -0.03 0.04 0.07 -0.08 -0.08 -0.03 0.02 0.09 6 1 0.23 -0.17 -0.35 -0.15 0.26 0.44 0.06 -0.03 -0.03 7 1 -0.26 0.17 0.27 -0.22 0.21 0.36 0.20 -0.28 -0.54 8 1 0.23 -0.11 0.23 0.23 -0.04 0.30 0.34 0.02 0.60 9 1 -0.15 0.04 -0.21 0.26 0.05 0.45 0.09 -0.03 0.09 10 1 -0.28 0.21 -0.04 -0.04 0.03 -0.00 -0.09 0.03 -0.07 11 1 0.09 -0.11 0.06 0.08 -0.08 0.04 0.14 -0.07 0.00 12 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.06 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 17 1 -0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 18 1 0.11 0.11 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 19 1 0.05 0.03 -0.02 0.03 0.03 -0.01 -0.01 -0.00 0.00 20 1 -0.05 -0.04 0.07 -0.13 0.03 0.03 0.12 -0.07 0.01 21 1 0.46 -0.14 0.02 0.06 -0.03 -0.01 -0.08 0.06 0.07 37 38 39 A A A Frequencies -- 1417.8915 1450.2872 1453.8393 Red. masses -- 1.1932 1.0837 1.0822 Frc consts -- 1.4133 1.3429 1.3477 IR Inten -- 1.0758 7.7596 8.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.00 -0.07 -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 0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.07 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 6 1 -0.01 -0.00 0.01 -0.08 -0.04 0.01 0.06 0.05 -0.02 7 1 0.00 0.00 -0.00 -0.05 0.03 -0.02 0.08 -0.05 0.02 8 1 -0.01 0.00 -0.01 -0.08 0.04 0.01 0.08 -0.03 -0.03 9 1 -0.01 0.00 -0.00 0.00 0.07 -0.02 0.01 -0.10 0.02 10 1 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.34 0.22 0.55 11 1 0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.17 -0.46 0.48 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 0.00 0.01 -0.01 0.00 14 6 -0.02 -0.13 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 15 1 0.21 0.51 0.16 0.02 -0.03 -0.02 0.04 0.04 0.00 16 1 -0.14 0.54 -0.04 0.00 -0.00 -0.03 -0.01 0.03 -0.04 17 1 0.20 0.48 -0.25 -0.01 -0.04 0.03 -0.01 0.02 -0.02 18 1 -0.02 0.02 -0.02 -0.06 0.07 -0.08 -0.04 0.05 -0.06 19 1 -0.02 0.02 0.02 -0.06 0.08 0.07 -0.04 0.05 0.05 20 1 -0.01 -0.02 0.02 -0.31 -0.41 0.45 0.02 0.01 -0.02 21 1 -0.02 0.02 0.02 -0.05 0.39 0.55 -0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1456.9451 1496.9220 1503.0621 Red. masses -- 1.0788 1.0801 1.0600 Frc consts -- 1.3492 1.4259 1.4109 IR Inten -- 6.9130 4.3294 7.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.06 -0.02 -0.01 0.01 0.01 5 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 6 1 -0.01 -0.00 0.00 0.30 0.30 -0.03 0.25 0.26 -0.02 7 1 -0.00 0.00 -0.01 0.31 -0.16 0.25 0.28 -0.14 0.21 8 1 -0.01 0.01 0.00 -0.41 0.21 0.28 0.10 -0.05 -0.06 9 1 0.00 0.01 -0.00 0.09 0.52 -0.05 -0.03 -0.11 0.01 10 1 0.04 0.03 0.07 0.00 0.01 0.01 -0.03 -0.02 -0.05 11 1 -0.03 -0.05 0.06 -0.01 -0.01 0.01 0.02 0.03 -0.04 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.04 0.07 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 0.01 -0.00 15 1 0.00 0.05 0.02 -0.10 0.07 0.08 0.37 -0.24 -0.30 16 1 -0.01 -0.03 -0.01 0.02 -0.09 0.01 -0.09 0.32 -0.02 17 1 -0.01 0.04 -0.03 -0.10 0.05 -0.09 0.39 -0.18 0.32 18 1 0.35 -0.38 0.45 -0.01 0.00 -0.01 0.04 0.01 0.03 19 1 0.33 -0.45 -0.41 -0.01 -0.00 0.01 0.04 0.01 -0.03 20 1 -0.06 -0.07 0.08 0.01 0.00 -0.01 -0.01 -0.03 0.02 21 1 -0.01 0.07 0.10 0.01 -0.01 -0.01 -0.00 0.02 0.03 43 44 45 A A A Frequencies -- 1506.5593 1510.4765 3007.6575 Red. masses -- 1.0803 1.0381 1.0698 Frc consts -- 1.4447 1.3954 5.7020 IR Inten -- 0.9451 9.1253 17.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 4 6 0.02 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 -0.06 0.00 5 6 0.05 0.01 0.02 0.00 -0.00 0.00 0.02 0.03 -0.01 6 1 -0.26 -0.29 0.02 -0.02 -0.02 0.00 -0.02 0.03 -0.03 7 1 -0.31 0.15 -0.22 -0.03 0.02 -0.01 -0.24 -0.38 0.10 8 1 -0.33 0.17 0.20 -0.03 0.02 0.01 0.32 0.74 -0.19 9 1 0.08 0.40 -0.03 0.01 0.03 -0.00 -0.22 0.02 0.15 10 1 0.05 0.03 0.08 0.02 0.01 0.04 -0.04 -0.07 0.05 11 1 -0.03 -0.06 0.06 -0.02 -0.03 0.03 -0.03 -0.03 -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 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 14 6 -0.03 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 15 1 0.27 -0.12 -0.20 -0.41 -0.25 0.07 0.01 -0.01 0.03 16 1 -0.06 0.21 -0.08 0.01 0.07 0.69 -0.02 -0.00 0.00 17 1 0.21 -0.13 0.20 0.45 0.25 0.04 0.01 -0.01 -0.02 18 1 0.02 0.02 0.01 -0.01 -0.05 0.00 -0.00 0.00 0.01 19 1 0.02 0.01 -0.01 0.01 0.05 -0.01 -0.00 0.00 -0.01 20 1 0.04 0.07 -0.07 -0.01 -0.01 0.01 0.00 0.01 0.01 21 1 0.01 -0.06 -0.09 0.01 0.01 0.02 0.04 0.08 -0.05 46 47 48 A A A Frequencies -- 3012.2752 3014.2266 3019.4096 Red. masses -- 1.0593 1.0622 1.0621 Frc consts -- 5.6632 5.6858 5.7051 IR Inten -- 11.4934 28.8565 15.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.05 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 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.02 0.00 -0.01 6 1 0.01 -0.01 0.01 0.23 -0.25 0.25 0.18 -0.18 0.19 7 1 0.01 0.02 -0.01 0.36 0.59 -0.15 0.08 0.14 -0.04 8 1 0.01 0.02 -0.01 0.14 0.31 -0.08 -0.01 -0.02 0.01 9 1 -0.02 0.00 0.01 -0.27 0.04 0.18 -0.04 0.01 0.03 10 1 0.00 0.01 -0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 11 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -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 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 15 1 -0.03 0.03 -0.07 -0.00 0.00 -0.01 0.08 -0.07 0.16 16 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.16 -0.03 0.00 17 1 -0.03 0.04 0.06 -0.00 0.00 0.00 0.06 -0.08 -0.13 18 1 0.28 -0.32 -0.55 -0.01 0.02 0.03 0.01 -0.01 -0.02 19 1 0.31 -0.24 0.58 -0.01 0.01 -0.03 0.01 -0.01 0.02 20 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.04 -0.24 -0.19 21 1 -0.01 -0.02 0.01 -0.11 -0.23 0.14 0.31 0.65 -0.39 49 50 51 A A A Frequencies -- 3022.2589 3027.6161 3043.0804 Red. masses -- 1.0376 1.0657 1.1004 Frc consts -- 5.5838 5.7555 6.0036 IR Inten -- 40.4146 14.0195 3.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -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 -0.03 0.06 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.06 -0.06 0.06 -0.02 0.02 -0.02 0.00 -0.00 0.00 7 1 0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 1 0.01 0.02 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 9 1 -0.02 0.00 0.02 -0.22 0.04 0.15 0.00 -0.00 -0.00 10 1 0.01 0.01 -0.01 0.40 0.64 -0.45 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.01 -0.20 -0.23 -0.23 -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 -0.00 -0.01 -0.09 14 6 -0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 15 1 -0.22 0.19 -0.45 0.01 -0.01 0.01 -0.09 0.08 -0.18 16 1 0.54 0.09 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 17 1 -0.22 0.27 0.44 0.00 -0.00 -0.01 0.08 -0.10 -0.16 18 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.29 0.32 0.52 19 1 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.32 -0.24 0.54 20 1 -0.01 -0.08 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.10 0.21 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3053.1710 3058.3538 3076.4673 Red. masses -- 1.0921 1.1011 1.1015 Frc consts -- 5.9979 6.0680 6.1427 IR Inten -- 47.1974 47.8871 36.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -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 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 4 6 -0.05 -0.00 0.03 -0.05 -0.02 0.03 -0.00 -0.00 0.00 5 6 -0.02 0.04 -0.04 0.01 -0.05 0.03 -0.00 -0.00 0.00 6 1 0.37 -0.37 0.39 -0.30 0.30 -0.31 -0.00 0.00 -0.00 7 1 -0.11 -0.16 0.04 0.22 0.35 -0.08 0.01 0.01 -0.00 8 1 0.04 0.13 -0.03 0.13 0.33 -0.07 0.00 0.01 -0.00 9 1 0.55 -0.10 -0.36 0.45 -0.08 -0.30 0.00 -0.00 -0.00 10 1 0.08 0.12 -0.09 0.04 0.07 -0.05 0.02 0.03 -0.03 11 1 -0.07 -0.08 -0.09 -0.11 -0.13 -0.14 0.05 0.06 0.07 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 -0.09 0.02 0.01 15 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.11 -0.11 0.27 16 1 0.00 0.00 0.00 0.02 0.00 -0.00 0.79 0.16 -0.02 17 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.16 -0.23 -0.38 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.08 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.04 20 1 0.01 0.07 0.06 -0.02 -0.13 -0.12 0.01 0.05 0.04 21 1 -0.05 -0.11 0.07 0.04 0.08 -0.05 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3080.4844 3082.3898 3083.4196 Red. masses -- 1.1001 1.0986 1.0960 Frc consts -- 6.1509 6.1500 6.1395 IR Inten -- 23.0591 31.8105 18.7467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.04 2 14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.03 0.01 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 4 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.04 7 1 0.00 0.01 -0.00 0.02 0.03 -0.01 0.08 0.13 -0.03 8 1 -0.03 -0.07 0.02 0.05 0.13 -0.03 0.02 0.05 -0.01 9 1 -0.03 0.01 0.02 0.06 -0.01 -0.04 0.03 -0.01 -0.02 10 1 -0.08 -0.13 0.11 0.16 0.25 -0.20 0.03 0.04 -0.03 11 1 -0.21 -0.23 -0.27 0.38 0.44 0.51 0.05 0.05 0.06 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 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 14 6 -0.01 -0.00 -0.07 0.00 -0.00 -0.04 0.01 -0.00 0.02 15 1 0.26 -0.23 0.52 0.14 -0.12 0.26 -0.08 0.07 -0.15 16 1 0.10 0.02 -0.02 -0.03 -0.01 -0.01 -0.08 -0.01 0.01 17 1 -0.20 0.25 0.38 -0.14 0.17 0.27 0.04 -0.05 -0.07 18 1 -0.07 0.08 0.13 -0.05 0.05 0.08 0.01 -0.01 -0.02 19 1 0.09 -0.07 0.15 0.05 -0.04 0.08 -0.02 0.02 -0.04 20 1 0.03 0.18 0.17 -0.00 -0.01 -0.01 0.11 0.64 0.60 21 1 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.12 0.25 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07706 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 859.076654 1341.997519 1612.949657 X 0.999321 0.036773 -0.002071 Y -0.036716 0.999059 0.023078 Z 0.002917 -0.022986 0.999732 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10082 0.06454 0.05370 Rotational constants (GHZ): 2.10079 1.34482 1.11891 Zero-point vibrational energy 472847.9 (Joules/Mol) 113.01336 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.82 99.93 206.64 213.17 299.45 (Kelvin) 362.14 380.01 407.96 474.97 577.96 717.29 854.86 932.08 1018.16 1021.71 1067.54 1134.74 1219.01 1224.85 1244.89 1338.95 1371.57 1409.42 1412.35 1469.25 1473.36 1514.98 1590.21 1700.92 1763.39 1817.37 1835.56 1846.90 1853.36 1935.71 1943.84 2040.03 2086.64 2091.75 2096.22 2153.74 2162.57 2167.60 2173.24 4327.35 4333.99 4336.80 4344.26 4348.36 4356.06 4378.31 4392.83 4400.29 4426.35 4432.13 4434.87 4436.35 Zero-point correction= 0.180098 (Hartree/Particle) Thermal correction to Energy= 0.190023 Thermal correction to Enthalpy= 0.190967 Thermal correction to Gibbs Free Energy= 0.144913 Sum of electronic and zero-point Energies= -625.854365 Sum of electronic and thermal Energies= -625.844440 Sum of electronic and thermal Enthalpies= -625.843496 Sum of electronic and thermal Free Energies= -625.889550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.241 36.750 96.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.010 Vibrational 117.464 30.789 27.371 Vibration 1 0.597 1.973 4.446 Vibration 2 0.598 1.969 4.169 Vibration 3 0.616 1.910 2.755 Vibration 4 0.618 1.905 2.696 Vibration 5 0.641 1.828 2.060 Vibration 6 0.664 1.760 1.719 Vibration 7 0.671 1.739 1.634 Vibration 8 0.682 1.704 1.512 Vibration 9 0.713 1.615 1.259 Vibration 10 0.767 1.466 0.956 Vibration 11 0.854 1.253 0.662 Vibration 12 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.221071D-66 -66.655468 -153.479886 Total V=0 0.152723D+17 16.183905 37.264817 Vib (Bot) 0.759083D-80 -80.119711 -184.482451 Vib (Bot) 1 0.342216D+01 0.534300 1.230272 Vib (Bot) 2 0.296968D+01 0.472710 1.088454 Vib (Bot) 3 0.141439D+01 0.150569 0.346698 Vib (Bot) 4 0.136930D+01 0.136498 0.314299 Vib (Bot) 5 0.955024D+00 -0.019986 -0.046018 Vib (Bot) 6 0.774795D+00 -0.110813 -0.255156 Vib (Bot) 7 0.733888D+00 -0.134370 -0.309399 Vib (Bot) 8 0.676793D+00 -0.169544 -0.390390 Vib (Bot) 9 0.565947D+00 -0.247224 -0.569254 Vib (Bot) 10 0.443149D+00 -0.353450 -0.813848 Vib (Bot) 11 0.330096D+00 -0.481360 -1.108373 Vib (Bot) 12 0.252820D+00 -0.597189 -1.375078 Vib (V=0) 0.524399D+03 2.719662 6.262253 Vib (V=0) 1 0.395850D+01 0.597530 1.375864 Vib (V=0) 2 0.351148D+01 0.545490 1.256037 Vib (V=0) 3 0.200017D+01 0.301066 0.693230 Vib (V=0) 4 0.195773D+01 0.291753 0.671786 Vib (V=0) 5 0.157799D+01 0.198105 0.456155 Vib (V=0) 6 0.142212D+01 0.152937 0.352150 Vib (V=0) 7 0.138803D+01 0.142398 0.327883 Vib (V=0) 8 0.134146D+01 0.127576 0.293756 Vib (V=0) 9 0.125518D+01 0.098706 0.227279 Vib (V=0) 10 0.116812D+01 0.067487 0.155394 Vib (V=0) 11 0.109914D+01 0.041051 0.094524 Vib (V=0) 12 0.106028D+01 0.025422 0.058537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596616D+08 7.775695 17.904199 Rotational 0.488144D+06 5.688548 13.098365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000326 0.000001065 -0.000000776 2 14 -0.000000591 0.000000065 -0.000000565 3 6 -0.000000767 -0.000001208 0.000000247 4 6 0.000000057 -0.000000671 0.000000662 5 6 0.000000423 0.000000606 -0.000000126 6 1 0.000001000 0.000001042 0.000000079 7 1 -0.000000306 0.000000450 -0.000000823 8 1 0.000000864 -0.000000358 0.000001355 9 1 0.000000019 -0.000001010 0.000000988 10 1 -0.000001456 -0.000001490 -0.000000111 11 1 -0.000000685 -0.000001731 0.000000886 12 9 -0.000001643 -0.000000021 -0.000001893 13 6 -0.000000377 -0.000000052 -0.000000452 14 6 0.000000562 0.000000016 0.000000769 15 1 0.000001267 0.000000676 0.000000705 16 1 0.000000710 -0.000000050 0.000000838 17 1 0.000000591 -0.000000751 0.000001349 18 1 -0.000000294 0.000000744 -0.000001026 19 1 -0.000000988 -0.000000692 -0.000000406 20 1 0.000000181 0.000001807 -0.000001468 21 1 0.000001110 0.000001563 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000882 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.8289544787435 -0.0261874542609 1.4006784171531 Si -0.3064183714253 0.4458909843652 -0.0280914767785 C 0.7743343166422 -0.2738111164304 -1.3989359021542 C 1.8636315303371 -1.0694301943946 -0.6354311706958 C 2.1684592793140 -0.3543646081846 0.6967135098892 H 2.8259438585164 -0.9591470413416 1.3271336546418 H 2.7042114674933 0.5778494277928 0.4875766730840 H 1.4919610728046 -2.0771233775349 -0.4187436749894 H 2.7706529586461 -1.1940058613845 -1.2329279085670 H 1.2256485794352 0.5559209191983 -1.9529763680285 H 0.2456305736734 -0.8897431245258 -2.1288702672299 F -0.3681649113540 2.0671854443735 -0.1779449835066 C -2.0903887074542 -0.1272905582666 0.0631160367605 C -2.2856036790252 -1.6496028336336 0.1549247483191 H -1.8205540729947 -2.0639666324914 1.0528318996804 H -3.3457265760846 -1.9118823911043 0.1896159711896 H -1.8525547470683 -2.1656429507333 -0.7058179030065 H -2.5589568859202 0.3650596218781 0.9224402916475 H -2.6083002116393 0.2651897024075 -0.8190677267352 H 0.9308594950075 0.7513444414556 2.1600496983221 H 0.4421989468310 -0.9178730436021 1.9063885199101 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.539845 Inertia moments : X= 859.07665 , Y= 1341.99752 , Z= 1612.94966 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= 50,j= 18,k= 54 - Fjik is NULL while Fijk = -1.37703539 cm^-1 WARNING: Unreliable QUARTIC force constant i= 48,j= 48,k= 57,l= 57 - Fjjii is NULL while Fiijj = 9.46690889 cm^-1 WARNING: Unreliable CUBIC force constant i= 46,j= 18,k= 54 - Fjik = -0.95106180 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 39,j= 39,k= 57,l= 57 - Fjjii = -4.32242241 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 39,j= 39,k= 53,l= 53 - Fjjii is NULL while Fiijj = 0.85909342 cm^-1 WARNING: Unreliable QUARTIC force constant i= 36,j= 36,k= 57,l= 57 - Fjjii = -4.22705360 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 35,j= 35,k= 56,l= 56 - Fjjii is NULL while Fiijj = 5.25324988 cm^-1 WARNING: Unreliable CUBIC force constant i= 34,j= 40,k= 44 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.44357207 cm^-1 WARNING: Unreliable CUBIC force constant i= 30,j= 13,k= 57 - Fjik is NULL while Fijk = -0.76142709 cm^-1 WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.98329861 cm^-1 WARNING: Unreliable CUBIC force constant i= 24,j= 24,k= 52 - Fjik is NULL while Fijk = 0.52823810 cm^-1 WARNING: Unreliable QUARTIC force constant i= 23,j= 23,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.04359990 cm^-1 WARNING: Unreliable CUBIC force constant i= 23,j= 3,k= 33 - Fjik = -0.16672221 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 53,l= 53 - Fjjii is NULL while Fiijj = 2.75607881 cm^-1 WARNING: Unreliable CUBIC force constant i= 18,j= 46,k= 54 - Fjik = -0.94986598 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 49,l= 49 - Fjjii is NULL while Fiijj = 1.42195742 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 20,l= 20 - Fjjii = 0.48901831 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 11,k= 21 - Fjik = 0.13740884 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 14,j= 20,k= 33 - Fjik = -0.22761189 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 16,l= 16 - Fjjii = 0.16737906 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 27,l= 27 - Fjjii is NULL while Fiijj = -0.29323744 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 18,k= 51 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.31625198 cm^-1 WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 18,l= 18 - Fjjii is NULL while Fiijj = -0.35303304 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 11,k= 14 - Fjik = 0.09735268 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 13,j= 5,k= 53 - Fjik is NULL while Fijk = -0.25163751 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 4,k= 38 - Fjik is NULL while Fijk = 0.12281241 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 4,k= 25 - Fjik is NULL while Fijk = -0.10511617 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 4,k= 24 - Fjik is NULL while Fijk = -0.10220004 cm^-1 WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 21,l= 21 - Fjjii = 0.22870599 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 15,k= 21 - Fjik = 0.13409731 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 13,k= 14 - Fjik = 0.09690329 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 8,k= 17 - Fjik = -0.09212348 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 4,k= 47 - Fjik is NULL while Fijk = -0.16219226 cm^-1 WARNING: Unreliable CUBIC force constant i= 10,j= 9,k= 15 - Fjik = -0.09367366 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 10,k= 15 - Fjik = -0.09249694 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 9,k= 15 - Fjik = 0.09364510 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 6,k= 22 - Fjik is NULL while Fijk = 0.09757493 cm^-1 WARNING: Unreliable CUBIC force constant i= 9,j= 5,k= 52 - Fjik = 0.22931413 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 9,k= 52 - Fjik = 0.22984570 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 4,k= 55 - Fjik is NULL while Fijk = -0.30759540 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 45,k= 51 - Fjik = 0.47221387 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 13,k= 25 - Fjik = -0.10026103 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 10,k= 21 - Fjik = 0.09549307 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 3,j= 23,k= 33 - Fjik = -0.16589468 cm^-1 while MEAN(Fijk,Fjik) is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 28,j= 37 - Pji(X) is NULL while Pij(X) = 0.00371003 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 17,j= 56 - Pji(X) is NULL while Pij(X) = 0.00370848 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 13,j= 39 - Pji(X) is NULL while Pij(X) = 0.00372554 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 12,j= 17 - Pji(X) is NULL while Pij(X) = -0.00371725 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 10,j= 34 - Pji(X) is NULL while Pij(X) = 0.00372923 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 7,j= 17 - Pji(Z) = 0.00370944 while Pij(Z) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 33 - Pji(X) is NULL while Pij(X) = -0.00371192 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 21 - Pji(Z) is NULL while Pij(Z) = 0.00370767 ================================================== 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 0.112282D-02 0.000000D+00 3 0.223893D-02 0.146781D-02 0.000000D+00 4 0.000000D+00 0.283912D-02 0.606068D-02 0.000000D+00 5 0.845449D-02 0.634761D-02 -0.168131D-02 0.131336D-02 0.000000D+00 6 -0.567418D-02 0.854735D-02 -0.696231D-02 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 -0.111503D-02 0.000000D+00 8 -0.201889D-02 -0.202653D-01 0.114246D-01 -0.291609D-02 -0.713189D-02 9 -0.228588D-02 -0.132767D-01 -0.250869D-01 0.291206D-02 -0.284127D-02 10 -0.246474D-01 0.498345D-02 0.000000D+00 -0.359672D-02 -0.101162D-01 11 0.892006D-02 0.000000D+00 0.126058D-02 0.000000D+00 -0.106804D-01 12 0.000000D+00 0.000000D+00 0.198039D-02 0.000000D+00 0.000000D+00 13 -0.353765D-02 0.579134D-02 -0.246144D-02 0.000000D+00 -0.498531D-02 14 -0.256155D-02 0.380104D-01 0.233164D-01 0.261965D+00 -0.495051D-02 15 -0.159970D+00 0.242188D+00 0.814635D-01 -0.415150D-01 -0.538082D-01 16 0.170149D-01 -0.130249D+00 -0.361917D+00 0.395059D-01 0.982595D-01 17 0.829784D-01 0.387914D-01 -0.138110D+00 0.184097D-01 -0.439239D+00 18 -0.115349D+00 -0.151564D+00 -0.109558D+00 0.333304D-02 -0.150366D-01 19 0.791405D-01 0.601990D+00 -0.405688D+00 0.792463D-01 0.109080D+00 20 0.757023D+00 0.185310D-01 0.184532D+00 0.378733D-01 0.240831D-01 21 0.163626D+00 -0.395948D+00 -0.546987D+00 0.928097D-01 0.138841D-01 22 0.175071D-01 0.666187D-01 -0.367745D-01 0.757477D-02 0.821870D-01 23 0.910006D-01 0.971836D-01 -0.497120D-01 0.150217D-01 -0.424052D+00 24 -0.155768D+00 -0.130695D+00 0.656735D-01 -0.227346D-01 0.510955D-02 25 0.104638D+00 -0.687848D-01 0.822516D-01 0.000000D+00 0.245069D+00 26 -0.178711D-01 -0.675782D-01 -0.264413D-01 0.450998D-02 0.460309D-01 27 0.121379D-02 -0.326509D-02 0.292013D-01 0.124020D+00 0.117093D-01 28 -0.241378D-01 0.159339D+00 -0.962005D-01 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0.585571D-01 -0.304168D-02 -0.188169D-01 -0.130151D-01 36 0.865175D-02 0.260959D-01 0.255393D+00 0.599182D-02 0.149219D+00 37 -0.655152D-01 0.869742D-02 0.249078D-01 -0.162718D+00 -0.284369D-01 38 0.989085D-02 0.138088D-01 0.824943D-01 0.194126D-01 -0.242773D+00 39 0.689325D-02 -0.174753D-01 -0.154464D-01 -0.177877D-01 -0.829996D-01 40 -0.617753D-01 -0.282123D-01 0.278090D-01 0.218703D-01 -0.221897D+00 41 0.528890D-01 -0.800894D-01 0.567405D-01 -0.208111D-01 -0.246544D+00 42 -0.976411D-01 -0.200934D+00 0.224224D-01 0.120002D+00 -0.125556D-01 43 -0.728374D-01 0.268250D+00 0.262268D-01 -0.125879D+00 -0.124104D+00 44 -0.200308D-01 0.107486D+00 0.106452D-02 0.293558D+00 -0.590169D-01 45 0.513349D-01 0.336573D+00 0.188388D-01 0.471927D-01 0.496039D-01 46 -0.731162D-01 0.100062D+00 0.750886D-02 0.236441D+00 0.135927D-02 47 -0.653486D-01 0.193362D-01 -0.163260D+00 -0.598060D-02 -0.675084D-02 48 -0.289762D-01 -0.137120D-01 0.426561D-02 -0.815209D-01 0.763331D-02 49 -0.831087D-01 -0.551471D-02 -0.135281D-01 -0.608286D-02 0.548240D-01 50 -0.210706D-02 -0.470692D-01 -0.217093D-02 0.230781D-01 0.345428D-02 51 -0.616182D-02 -0.170556D-01 -0.248942D-01 -0.798646D-01 0.289727D-01 52 0.648162D-02 -0.446914D-02 -0.518291D-01 0.407489D-01 0.606064D-01 53 0.483696D-02 0.175954D+00 0.000000D+00 0.849603D-01 0.644882D-02 54 0.169172D-01 -0.211186D+00 -0.618458D-01 0.482602D-01 0.520821D-01 55 0.221439D-01 0.213687D+00 -0.373606D-01 -0.611229D-01 0.368801D-01 56 -0.333392D-02 -0.181504D+00 -0.427827D-01 -0.246033D-01 0.309769D-01 57 0.251636D-01 -0.646913D-01 0.109443D+00 -0.282883D-02 -0.936587D-01 31 32 33 34 35 31 0.000000D+00 32 -0.153161D-01 0.000000D+00 33 0.267167D-01 -0.240481D-01 0.000000D+00 34 -0.634531D-01 0.354758D-01 0.769767D-01 0.000000D+00 35 -0.120922D+00 0.449077D-02 0.269470D+00 0.192901D-02 0.000000D+00 36 -0.689471D-02 0.109437D+00 -0.674591D-02 0.348208D-01 -0.142794D-02 37 0.129882D+00 0.178836D-01 0.390914D-01 0.735671D-01 -0.908663D-02 38 -0.426283D-02 0.102531D+00 -0.883084D-02 0.711794D-01 0.000000D+00 39 -0.560975D-02 0.620857D-01 0.427046D-02 0.354180D-01 0.262624D-01 40 0.285481D-01 0.149148D+00 0.000000D+00 -0.631145D-01 0.439621D-01 41 -0.122435D+00 0.133244D+00 0.555692D-02 -0.980221D-01 -0.829832D-01 42 0.132695D+00 -0.133208D-01 -0.136556D+00 -0.127106D+00 0.172071D+00 43 0.710360D-01 0.908236D-01 -0.196594D+00 0.249643D+00 0.728929D-01 44 -0.217938D-01 0.847411D-01 0.398598D-01 0.792651D-01 -0.896483D-01 45 -0.339993D-01 -0.999838D-01 0.941918D-01 0.233407D+00 -0.148342D+00 46 0.860694D-01 -0.306104D-01 -0.161144D+00 0.149218D+00 0.167832D+00 47 0.141619D-01 -0.175173D+00 -0.466240D-01 0.172575D-01 0.756201D-01 48 -0.828595D-01 0.000000D+00 -0.199406D+00 0.217572D-01 0.212559D+00 49 0.448968D-01 0.877828D-01 -0.279693D+00 0.115560D+00 0.402600D+00 50 0.389787D-01 -0.693808D-01 0.826973D-02 -0.223771D+00 0.827379D-01 51 -0.566026D-01 0.659433D-01 -0.265432D-01 -0.894319D-01 0.207140D-01 52 0.622721D-02 0.171853D+00 0.254906D-01 0.838258D-01 -0.417509D-01 53 0.269287D-01 0.661547D-01 0.349968D-01 -0.298190D+00 0.616640D-01 54 -0.194978D-01 0.125653D+00 0.174976D+00 0.424411D-02 -0.264313D+00 55 -0.435734D-01 0.174079D+00 0.171115D+00 -0.108282D+00 -0.217159D+00 56 0.113486D-01 0.114521D+00 -0.761618D-01 -0.348247D-01 0.641305D-01 57 -0.212309D-01 -0.280873D+00 0.140246D+00 -0.531705D-01 -0.100350D+00 36 37 38 39 40 36 0.000000D+00 37 0.167420D+00 0.000000D+00 38 0.134715D-01 -0.634331D-02 0.000000D+00 39 0.234174D+00 -0.517275D-02 -0.713577D-01 0.000000D+00 40 -0.151747D+00 -0.272892D-01 0.749380D-01 -0.126262D-01 0.000000D+00 41 0.495399D-01 -0.368257D-01 -0.137103D+00 -0.151824D-01 -0.244196D+00 42 0.147699D-01 -0.285165D-01 0.752077D-01 0.209149D+00 0.229344D+00 43 -0.651093D-01 0.447125D-01 0.215163D+00 0.809937D-01 0.889379D-01 44 -0.339724D-02 0.254542D-01 -0.147148D+00 -0.107631D-01 -0.293626D-01 45 -0.680769D-01 0.270358D-01 0.273971D-01 -0.215026D-01 -0.906388D-01 46 0.119400D-01 0.207078D-01 -0.126609D+00 0.619633D-01 0.472412D-01 47 -0.337008D-02 0.588518D-01 -0.375732D-02 0.350124D-01 -0.608248D-01 48 -0.357618D-01 -0.104185D-01 -0.100429D+00 -0.137493D+00 -0.269789D+00 49 0.785975D-02 -0.336515D-01 -0.156569D-01 0.407517D-01 -0.105112D+00 50 -0.347462D+00 -0.650662D-01 -0.165371D+00 0.533118D-01 0.292545D-01 51 0.502865D+00 -0.492895D-01 0.461711D-01 0.461283D-01 -0.147401D+00 52 -0.262150D+00 -0.374073D-01 -0.172766D+00 0.134051D-01 -0.395803D+00 53 -0.750879D-01 -0.608035D-01 -0.645266D-01 0.193519D-01 -0.205317D-01 54 -0.127843D-01 -0.194677D-01 0.205259D+00 0.252083D+00 -0.409285D-02 55 -0.265343D-01 -0.393192D-01 0.341600D-01 0.284910D+00 0.126481D+00 56 -0.645398D-01 -0.212026D-01 -0.654096D-01 0.183978D+00 -0.353199D-01 57 -0.225059D-01 0.420820D-01 -0.127148D+00 -0.449959D+00 0.211277D+00 41 42 43 44 45 41 0.000000D+00 42 -0.112652D+00 0.000000D+00 43 -0.165181D+00 0.126346D-01 0.000000D+00 44 0.471690D-01 -0.152023D-02 0.106460D+00 0.000000D+00 45 0.348352D-01 -0.386283D-01 0.334136D-01 0.884345D-01 0.000000D+00 46 -0.138410D+00 -0.250043D-01 0.917028D-02 -0.210841D-02 -0.219718D-01 47 0.294406D-01 0.356870D-01 -0.769421D-01 0.166411D+00 0.530047D-01 48 0.541235D-01 0.168503D+00 0.138020D+00 -0.317887D-01 -0.528074D-01 49 0.171791D+00 -0.295727D+00 -0.263635D+00 0.364448D-01 0.776472D-01 50 -0.712798D-01 0.498129D-01 -0.947915D-01 0.528261D-01 -0.995020D-01 51 0.309625D+00 0.112041D+00 0.484833D-01 0.369306D-01 -0.462633D-01 52 0.314493D+00 -0.957458D-01 0.139900D+00 0.842258D-01 -0.989156D-01 53 0.788374D-01 0.769830D-01 -0.114796D+00 -0.887301D-01 0.239822D-02 54 -0.113023D+00 -0.164875D+00 -0.200167D+00 -0.934668D-01 0.185608D+00 55 -0.888633D-01 -0.212610D+00 -0.182919D+00 -0.308976D-01 -0.145016D+00 56 -0.866571D-01 -0.593623D-01 0.176623D+00 0.252597D-01 -0.890443D-01 57 0.142684D+00 -0.146459D+00 -0.491029D-01 0.174921D+00 0.675932D-01 46 47 48 49 50 46 0.000000D+00 47 0.121072D-01 0.000000D+00 48 0.531540D-01 -0.629195D-01 0.000000D+00 49 -0.464680D-01 -0.633974D-01 0.968167D-01 0.000000D+00 50 -0.236118D-02 0.449733D-01 -0.110008D-01 -0.188355D-01 0.000000D+00 51 0.823506D-01 -0.107393D+00 0.675041D-01 0.180749D+00 0.109242D+00 52 0.825725D-01 0.157966D+00 0.106875D+00 0.293277D+00 0.352419D-02 53 0.803321D-02 0.224208D+00 0.253562D-01 0.326661D-01 0.425395D-01 54 0.158456D+00 0.146034D+00 0.104703D+00 0.546283D-01 0.159659D+00 55 0.706608D-01 -0.258499D+00 0.108244D+00 0.827286D-01 -0.156097D+00 56 0.734403D-01 -0.189838D+00 -0.111837D-01 -0.980079D-01 -0.124737D+00 57 -0.201442D+00 -0.578909D-01 0.749386D-01 0.376023D+00 -0.470010D-01 51 52 53 54 55 51 0.000000D+00 52 -0.286192D-01 0.000000D+00 53 0.500307D-01 -0.122895D-01 0.000000D+00 54 -0.774644D-01 -0.239453D+00 -0.416780D-01 0.000000D+00 55 -0.214788D+00 -0.204280D+00 0.347834D-01 -0.233975D-01 0.000000D+00 56 0.444985D-02 0.132513D+00 0.197574D+00 -0.145685D+00 0.483115D-01 57 -0.114817D+00 -0.316680D+00 -0.330998D-02 -0.113610D-01 0.741356D-01 56 57 56 0.000000D+00 57 -0.520860D-02 0.000000D+00 1538 Coriolis couplings larger than .100D-02 along the X axis 1532 Coriolis couplings larger than .100D-02 along the Y axis 1521 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.626034D+03 : : (cm-1): -0.285242D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00112 x 3 1 0.00224 x 3 2 0.00147 x 4 2 0.00284 x 4 3 0.00606 x 5 1 0.00845 x 5 2 0.00635 x 5 3 -0.00168 x 5 4 0.00131 x 6 1 -0.00567 x 6 2 0.00855 x 6 3 -0.00696 x 7 4 -0.00112 x 8 1 -0.00202 x 8 2 -0.02027 x 8 3 0.01142 x 8 4 -0.00292 x 8 5 -0.00713 x 8 6 -0.00232 x 9 1 -0.00229 x 9 2 -0.01328 x 9 3 -0.02509 x 9 4 0.00291 x 9 5 -0.00284 x 9 7 0.00997 x 10 1 -0.02465 x 10 2 0.00498 x 10 4 -0.00360 x 10 5 -0.01012 x 10 6 0.00531 x 10 7 -0.00208 x 10 9 0.00121 x 11 1 0.00892 x 11 3 0.00126 x 11 5 -0.01068 x 11 7 -0.00131 x 11 8 -0.00260 x 11 9 -0.00140 x 11 10 -0.00278 x 12 3 0.00198 x 12 7 0.02689 x 13 1 -0.00354 x 13 2 0.00579 x 13 3 -0.00246 x 13 5 -0.00499 x 13 6 -0.01868 x 13 7 -0.00117 x 13 8 -0.00553 x 13 10 0.00102 x 14 1 -0.00256 x 14 2 0.03801 x 14 3 0.02332 x 14 4 0.26197 x 14 5 -0.00495 x 14 6 -0.02755 x 14 8 0.01299 x 14 9 -0.09745 x 14 10 0.04568 x 14 11 -0.00600 x 14 12 -0.09976 x 14 13 0.01768 x 15 1 -0.15997 x 15 2 0.24219 x 15 3 0.08146 x 15 4 -0.04151 x 15 5 -0.05381 x 15 6 -0.32953 x 15 7 -0.07934 x 15 8 -0.02927 x 15 9 0.01050 x 15 10 -0.04085 x 15 11 -0.01661 x 15 12 0.01128 x 15 13 0.17210 x 15 14 -0.02989 x 16 1 0.01701 x 16 2 -0.13025 x 16 3 -0.36192 x 16 4 0.03951 x 16 5 0.09826 x 16 6 -0.18611 x 16 7 0.11567 x 16 8 0.00467 x 16 9 -0.00112 x 16 10 -0.00615 x 16 11 -0.03523 x 16 13 0.08909 x 16 14 0.03354 x 16 15 -0.00596 x 17 1 0.08298 x 17 2 0.03879 x 17 3 -0.13811 x 17 4 0.01841 x 17 5 -0.43924 x 17 6 -0.09487 x 17 7 0.03004 x 17 8 -0.08663 x 17 9 -0.02342 x 17 10 -0.05876 x 17 11 0.07271 x 17 12 0.00721 x 17 13 0.09607 x 17 14 0.00652 x 17 15 0.00733 x 17 16 0.00352 x 18 1 -0.11535 x 18 2 -0.15156 x 18 3 -0.10956 x 18 4 0.00333 x 18 5 -0.01504 x 18 7 -0.68721 x 18 8 -0.03451 x 18 9 -0.01323 x 18 10 -0.05714 x 18 11 0.03734 x 18 12 -0.00219 x 18 13 -0.00644 x 18 14 0.03183 x 18 15 0.00205 x 18 17 -0.00203 x 19 1 0.07914 x 19 2 0.60199 x 19 3 -0.40569 x 19 4 0.07925 x 19 5 0.10908 x 19 6 0.04217 x 19 7 -0.06986 x 19 8 0.26412 x 19 9 -0.00145 x 19 10 -0.00849 x 19 11 -0.02828 x 19 12 0.00630 x 19 13 -0.09013 x 19 14 -0.03173 x 19 15 0.01332 x 19 16 0.00337 x 19 17 0.02588 x 19 18 -0.00275 x 20 1 0.75702 x 20 2 0.01853 x 20 3 0.18453 x 20 4 0.03787 x 20 5 0.02408 x 20 6 -0.01125 x 20 7 -0.13605 x 20 8 0.00254 x 20 9 0.11741 x 20 10 0.34149 x 20 11 -0.18882 x 20 12 -0.00260 x 20 13 0.06316 x 20 14 0.02022 x 20 15 -0.02001 x 20 16 -0.00261 x 20 17 -0.02296 x 20 18 0.00186 x 20 19 -0.00279 x 21 1 0.16363 x 21 2 -0.39595 x 21 3 -0.54699 x 21 4 0.09281 x 21 5 0.01388 x 21 7 0.18175 x 21 8 -0.02008 x 21 9 -0.01280 x 21 11 -0.00675 x 21 12 -0.00357 x 21 13 -0.00304 x 21 14 -0.54979 x 21 15 0.04591 x 21 16 -0.00581 x 21 17 -0.00593 x 21 18 -0.00701 x 21 19 0.02819 x 21 20 0.01784 x 22 1 0.01751 x 22 2 0.06662 x 22 3 -0.03677 x 22 4 0.00757 x 22 5 0.08219 x 22 6 -0.17672 x 22 7 0.00582 x 22 8 -0.05457 x 22 9 0.03186 x 22 10 -0.00886 x 22 11 -0.15946 x 22 12 -0.00160 x 22 13 0.71258 x 22 14 0.00252 x 22 15 0.05471 x 22 16 -0.04693 x 22 17 0.29991 x 22 18 -0.00898 x 22 19 0.02227 x 22 20 0.01925 x 22 21 0.00296 x 23 1 0.09100 x 23 2 0.09718 x 23 3 -0.04971 x 23 4 0.01502 x 23 5 -0.42405 x 23 6 0.30629 x 23 7 -0.00394 x 23 8 -0.03812 x 23 9 -0.05041 x 23 10 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-0.03751 z 46 25 0.01883 z 46 26 -0.07312 z 46 27 0.10006 z 46 28 0.00751 z 46 29 0.23644 z 46 30 0.00136 z 46 31 0.08607 z 46 32 -0.03061 z 46 33 -0.16114 z 46 34 0.14922 z 46 35 0.16783 z 46 36 0.01194 z 46 37 0.02071 z 46 38 -0.12661 z 46 39 0.06196 z 46 40 0.04724 z 46 41 -0.13841 z 46 42 -0.02500 z 46 43 0.00917 z 46 44 -0.00211 z 46 45 -0.02197 z 47 1 0.03991 z 47 2 -0.03806 z 47 3 0.03134 z 47 4 -0.02037 z 47 5 0.01422 z 47 6 0.18102 z 47 7 -0.01026 z 47 8 0.11085 z 47 9 -0.06281 z 47 10 -0.12693 z 47 11 -0.06517 z 47 12 0.00639 z 47 13 0.28334 z 47 14 -0.00293 z 47 15 0.03538 z 47 17 -0.00117 z 47 18 -0.00354 z 47 19 0.01016 z 47 20 -0.01794 z 47 21 -0.01053 z 47 22 0.04347 z 47 23 0.00299 z 47 24 0.07334 z 47 25 -0.34665 z 47 26 -0.06535 z 47 27 0.01934 z 47 28 -0.16326 z 47 29 -0.00598 z 47 30 -0.00675 z 47 31 0.01416 z 47 32 -0.17517 z 47 33 -0.04662 z 47 34 0.01726 z 47 35 0.07562 z 47 36 -0.00337 z 47 37 0.05885 z 47 38 -0.00376 z 47 39 0.03501 z 47 40 -0.06082 z 47 41 0.02944 z 47 42 0.03569 z 47 43 -0.07694 z 47 44 0.16641 z 47 45 0.05300 z 47 46 0.01211 z 48 1 -0.01468 z 48 2 -0.01673 z 48 3 0.00130 z 48 4 -0.04697 z 48 6 -0.00338 z 48 7 0.00111 z 48 8 0.00201 z 48 9 -0.07670 z 48 10 0.00421 z 48 11 -0.04202 z 48 12 -0.03871 z 48 13 -0.00590 z 48 14 0.00284 z 48 15 0.02493 z 48 16 -0.04385 z 48 17 0.01333 z 48 18 0.03997 z 48 19 0.03558 z 48 20 0.03272 z 48 21 -0.01928 z 48 23 0.05033 z 48 24 -0.03418 z 48 25 -0.00262 z 48 26 -0.02898 z 48 27 -0.01371 z 48 28 0.00427 z 48 29 -0.08152 z 48 30 0.00763 z 48 31 -0.08286 z 48 33 -0.19941 z 48 34 0.02176 z 48 35 0.21256 z 48 36 -0.03576 z 48 37 -0.01042 z 48 38 -0.10043 z 48 39 -0.13749 z 48 40 -0.26979 z 48 41 0.05412 z 48 42 0.16850 z 48 43 0.13802 z 48 44 -0.03179 z 48 45 -0.05281 z 48 46 0.05315 z 48 47 -0.06292 z 49 1 0.00372 z 49 3 -0.01473 z 49 4 -0.08556 z 49 6 -0.01854 z 49 7 -0.00241 z 49 8 0.03783 z 49 9 -0.15580 z 49 10 0.01931 z 49 12 0.00389 z 49 13 0.00510 z 49 15 0.06290 z 49 16 -0.06039 z 49 17 -0.01476 z 49 18 -0.00118 z 49 19 0.06283 z 49 20 -0.05354 z 49 21 -0.05770 z 49 24 0.00697 z 49 25 0.05901 z 49 26 -0.08311 z 49 27 -0.00551 z 49 28 -0.01353 z 49 29 -0.00608 z 49 30 0.05482 z 49 31 0.04490 z 49 32 0.08778 z 49 33 -0.27969 z 49 34 0.11556 z 49 35 0.40260 z 49 36 0.00786 z 49 37 -0.03365 z 49 38 -0.01566 z 49 39 0.04075 z 49 40 -0.10511 z 49 41 0.17179 z 49 42 -0.29573 z 49 43 -0.26364 z 49 44 0.03644 z 49 45 0.07765 z 49 46 -0.04647 z 49 47 -0.06340 z 49 48 0.09682 z 50 1 -0.02817 z 50 2 0.07251 z 50 3 0.04624 z 50 4 -0.01135 z 50 5 0.03387 z 50 6 -0.00265 z 50 7 0.00656 z 50 8 -0.01500 z 50 9 0.00776 z 50 10 0.00449 z 50 11 0.17980 z 50 12 -0.00336 z 50 13 0.01944 z 50 14 0.05390 z 50 15 0.00828 z 50 17 0.00800 z 50 18 -0.00180 z 50 19 -0.01783 z 50 20 0.01837 z 50 21 -0.00467 z 50 22 0.02639 z 50 23 -0.00680 z 50 24 0.01744 z 50 25 -0.01942 z 50 26 -0.00211 z 50 27 -0.04707 z 50 28 -0.00217 z 50 29 0.02308 z 50 30 0.00345 z 50 31 0.03898 z 50 32 -0.06938 z 50 33 0.00827 z 50 34 -0.22377 z 50 35 0.08274 z 50 36 -0.34746 z 50 37 -0.06507 z 50 38 -0.16537 z 50 39 0.05331 z 50 40 0.02925 z 50 41 -0.07128 z 50 42 0.04981 z 50 43 -0.09479 z 50 44 0.05283 z 50 45 -0.09950 z 50 46 -0.00236 z 50 47 0.04497 z 50 48 -0.01100 z 50 49 -0.01884 z 51 1 -0.05150 z 51 2 0.05689 z 51 3 0.05425 z 51 4 -0.01001 z 51 5 -0.06295 z 51 6 -0.00414 z 51 7 -0.00380 z 51 8 0.05126 z 51 9 0.01951 z 51 10 -0.01729 z 51 11 -0.23979 z 51 12 -0.02630 z 51 13 -0.05173 z 51 14 0.06288 z 51 15 0.00794 z 51 16 0.01312 z 51 17 -0.00996 z 51 18 0.00115 z 51 19 0.03092 z 51 20 0.01314 z 51 21 -0.00793 z 51 22 0.02347 z 51 23 -0.00979 z 51 24 -0.01524 z 51 25 -0.02785 z 51 26 -0.00616 z 51 27 -0.01706 z 51 28 -0.02489 z 51 29 -0.07986 z 51 30 0.02897 z 51 31 -0.05660 z 51 32 0.06594 z 51 33 -0.02654 z 51 34 -0.08943 z 51 35 0.02071 z 51 36 0.50286 z 51 37 -0.04929 z 51 38 0.04617 z 51 39 0.04613 z 51 40 -0.14740 z 51 41 0.30962 z 51 42 0.11204 z 51 43 0.04848 z 51 44 0.03693 z 51 45 -0.04626 z 51 46 0.08235 z 51 47 -0.10739 z 51 48 0.06750 z 51 49 0.18075 z 51 50 0.10924 z 52 1 0.01589 z 52 2 -0.02789 z 52 3 -0.04793 z 52 4 0.02189 z 52 5 0.03006 z 52 6 0.02636 z 52 7 0.01047 z 52 9 0.00803 z 52 10 -0.01584 z 52 11 0.11015 z 52 12 0.00800 z 52 13 0.10459 z 52 14 -0.04424 z 52 15 0.01041 z 52 16 0.01640 z 52 17 0.00522 z 52 18 0.00781 z 52 19 0.03342 z 52 20 -0.04492 z 52 21 0.00582 z 52 22 0.00405 z 52 23 -0.00920 z 52 24 0.01453 z 52 25 -0.01078 z 52 26 0.00648 z 52 27 -0.00447 z 52 28 -0.05183 z 52 29 0.04075 z 52 30 0.06061 z 52 31 0.00623 z 52 32 0.17185 z 52 33 0.02549 z 52 34 0.08383 z 52 35 -0.04175 z 52 36 -0.26215 z 52 37 -0.03741 z 52 38 -0.17277 z 52 39 0.01341 z 52 40 -0.39580 z 52 41 0.31449 z 52 42 -0.09575 z 52 43 0.13990 z 52 44 0.08423 z 52 45 -0.09892 z 52 46 0.08257 z 52 47 0.15797 z 52 48 0.10687 z 52 49 0.29328 z 52 50 0.00352 z 52 51 -0.02862 z 53 1 -0.02875 z 53 2 0.07445 z 53 3 0.15222 z 53 4 -0.01457 z 53 5 0.04476 z 53 6 0.01452 z 53 7 -0.08586 z 53 8 -0.03020 z 53 9 0.04595 z 53 10 -0.01362 z 53 11 0.12630 z 53 12 0.00821 z 53 13 0.05812 z 53 14 0.16277 z 53 15 -0.01983 z 53 16 -0.00214 z 53 17 0.00537 z 53 18 0.01249 z 53 19 -0.03682 z 53 20 -0.05613 z 53 21 -0.01209 z 53 22 -0.00715 z 53 23 0.00738 z 53 24 0.00305 z 53 25 0.00845 z 53 26 0.00484 z 53 27 0.17595 z 53 29 0.08496 z 53 30 0.00645 z 53 31 0.02693 z 53 32 0.06615 z 53 33 0.03500 z 53 34 -0.29819 z 53 35 0.06166 z 53 36 -0.07509 z 53 37 -0.06080 z 53 38 -0.06453 z 53 39 0.01935 z 53 40 -0.02053 z 53 41 0.07884 z 53 42 0.07698 z 53 43 -0.11480 z 53 44 -0.08873 z 53 45 0.00240 z 53 46 0.00803 z 53 47 0.22421 z 53 48 0.02536 z 53 49 0.03267 z 53 50 0.04254 z 53 51 0.05003 z 53 52 -0.01229 z 54 1 -0.01399 z 54 2 -0.02504 z 54 3 -0.06518 z 54 4 0.05739 z 54 5 0.03255 z 54 6 0.03195 z 54 7 0.05137 z 54 8 -0.01366 z 54 9 0.05862 z 54 10 -0.01337 z 54 11 0.02895 z 54 12 0.02117 z 54 13 0.07475 z 54 14 -0.15124 z 54 15 -0.00531 z 54 16 0.04145 z 54 17 0.01541 z 54 18 -0.03817 z 54 19 -0.02230 z 54 20 -0.01499 z 54 21 0.02769 z 54 22 0.02908 z 54 23 0.00531 z 54 24 -0.01675 z 54 25 -0.05255 z 54 26 0.01692 z 54 27 -0.21119 z 54 28 -0.06185 z 54 29 0.04826 z 54 30 0.05208 z 54 31 -0.01950 z 54 32 0.12565 z 54 33 0.17498 z 54 34 0.00424 z 54 35 -0.26431 z 54 36 -0.01278 z 54 37 -0.01947 z 54 38 0.20526 z 54 39 0.25208 z 54 40 -0.00409 z 54 41 -0.11302 z 54 42 -0.16487 z 54 43 -0.20017 z 54 44 -0.09347 z 54 45 0.18561 z 54 46 0.15846 z 54 47 0.14603 z 54 48 0.10470 z 54 49 0.05463 z 54 50 0.15966 z 54 51 -0.07746 z 54 52 -0.23945 z 54 53 -0.04168 z 55 1 -0.00885 z 55 2 0.03332 z 55 3 0.06330 z 55 4 0.03851 z 55 5 -0.03146 z 55 6 0.03101 z 55 7 -0.04961 z 55 8 -0.00226 z 55 9 0.09910 z 55 10 -0.02749 z 55 11 -0.07976 z 55 12 0.03821 z 55 13 0.05319 z 55 14 0.14575 z 55 15 -0.04210 z 55 16 0.03577 z 55 17 0.00877 z 55 18 -0.04302 z 55 19 0.01358 z 55 20 0.00522 z 55 21 0.00753 z 55 22 0.00265 z 55 23 -0.00733 z 55 24 0.02193 z 55 25 -0.02294 z 55 26 0.02214 z 55 27 0.21369 z 55 28 -0.03736 z 55 29 -0.06112 z 55 30 0.03688 z 55 31 -0.04357 z 55 32 0.17408 z 55 33 0.17112 z 55 34 -0.10828 z 55 35 -0.21716 z 55 36 -0.02653 z 55 37 -0.03932 z 55 38 0.03416 z 55 39 0.28491 z 55 40 0.12648 z 55 41 -0.08886 z 55 42 -0.21261 z 55 43 -0.18292 z 55 44 -0.03090 z 55 45 -0.14502 z 55 46 0.07066 z 55 47 -0.25850 z 55 48 0.10824 z 55 49 0.08273 z 55 50 -0.15610 z 55 51 -0.21479 z 55 52 -0.20428 z 55 53 0.03478 z 55 54 -0.02340 z 56 1 0.00349 z 56 2 0.01487 z 56 3 0.00119 z 56 4 -0.01082 z 56 5 -0.01790 z 56 6 0.03139 z 56 7 -0.05320 z 56 8 -0.02242 z 56 9 -0.03184 z 56 10 0.01373 z 56 11 -0.04260 z 56 12 -0.02823 z 56 13 0.05828 z 56 14 -0.18770 z 56 15 0.01915 z 56 16 -0.01771 z 56 17 -0.00471 z 56 18 0.01085 z 56 19 0.00136 z 56 20 0.03962 z 56 21 0.00284 z 56 22 0.00369 z 56 23 -0.02799 z 56 24 -0.00695 z 56 25 -0.03643 z 56 26 -0.00333 z 56 27 -0.18150 z 56 28 -0.04278 z 56 29 -0.02460 z 56 30 0.03098 z 56 31 0.01135 z 56 32 0.11452 z 56 33 -0.07616 z 56 34 -0.03482 z 56 35 0.06413 z 56 36 -0.06454 z 56 37 -0.02120 z 56 38 -0.06541 z 56 39 0.18398 z 56 40 -0.03532 z 56 41 -0.08666 z 56 42 -0.05936 z 56 43 0.17662 z 56 44 0.02526 z 56 45 -0.08904 z 56 46 0.07344 z 56 47 -0.18984 z 56 48 -0.01118 z 56 49 -0.09801 z 56 50 -0.12474 z 56 51 0.00445 z 56 52 0.13251 z 56 53 0.19757 z 56 54 -0.14568 z 56 55 0.04831 z 57 1 0.02209 z 57 2 -0.01423 z 57 3 0.02530 z 57 4 0.03355 z 57 5 -0.02052 z 57 6 -0.08952 z 57 7 -0.01954 z 57 8 0.04697 z 57 9 0.02555 z 57 10 -0.04777 z 57 11 0.05222 z 57 12 0.02211 z 57 13 -0.17797 z 57 14 -0.06482 z 57 16 0.03088 z 57 17 0.00784 z 57 18 -0.03661 z 57 19 0.06186 z 57 20 -0.05209 z 57 21 0.00682 z 57 22 -0.04260 z 57 23 -0.00688 z 57 24 -0.02394 z 57 25 0.11054 z 57 26 0.02516 z 57 27 -0.06469 z 57 28 0.10944 z 57 29 -0.00283 z 57 30 -0.09366 z 57 31 -0.02123 z 57 32 -0.28087 z 57 33 0.14025 z 57 34 -0.05317 z 57 35 -0.10035 z 57 36 -0.02251 z 57 37 0.04208 z 57 38 -0.12715 z 57 39 -0.44996 z 57 40 0.21128 z 57 41 0.14268 z 57 42 -0.14646 z 57 43 -0.04910 z 57 44 0.17492 z 57 45 0.06759 z 57 46 -0.20144 z 57 47 -0.05789 z 57 48 0.07494 z 57 49 0.37602 z 57 50 -0.04700 z 57 51 -0.11482 z 57 52 -0.31668 z 57 53 -0.00331 z 57 54 -0.01136 z 57 55 0.07414 z 57 56 -0.00521 Num. of Coriolis couplings larger than 0.100D-02: 4591 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 3083.41955 5.60164 0.35980 2 2 3082.38981 5.59790 0.35956 3 3 3080.48440 5.59098 0.35911 4 4 3076.46733 5.57641 0.35818 5 5 3058.35377 5.51094 0.35397 6 6 3053.17096 5.49228 0.35277 7 7 3043.08042 5.45603 0.35044 8 8 3027.61605 5.40072 0.34689 9 9 3022.25894 5.38163 0.34566 10 10 3019.40955 5.37148 0.34501 11 11 3014.22660 5.35306 0.34383 12 12 3012.27521 5.34613 0.34338 13 13 3007.65754 5.32975 0.34233 14 14 1510.47655 1.34424 0.08634 15 15 1506.55935 1.33728 0.08589 16 16 1503.06213 1.33108 0.08550 17 17 1496.92200 1.32023 0.08480 18 18 1456.94510 1.25065 0.08033 19 19 1453.83930 1.24533 0.07999 20 20 1450.28720 1.23925 0.07960 21 21 1417.89149 1.18450 0.07608 22 22 1351.03595 1.07543 0.06908 23 23 1345.38538 1.06646 0.06850 24 24 1288.15042 0.97765 0.06279 25 25 1283.66224 0.97085 0.06236 26 26 1275.77996 0.95896 0.06159 27 27 1263.13450 0.94005 0.06038 28 28 1225.61832 0.88504 0.05685 29 29 1182.19710 0.82344 0.05289 30 30 1105.25065 0.71973 0.04623 31 31 1052.96259 0.65324 0.04196 32 32 1024.03926 0.61785 0.03968 33 33 1021.17987 0.61440 0.03946 34 34 981.63488 0.56774 0.03647 35 35 979.59521 0.56538 0.03631 36 36 953.28762 0.53542 0.03439 37 37 930.61467 0.51026 0.03277 38 38 865.24524 0.44109 0.02833 39 39 851.31278 0.42700 0.02743 40 40 847.25764 0.42294 0.02717 41 41 788.68570 0.36649 0.02354 42 42 741.97803 0.32436 0.02083 43 43 710.12246 0.29711 0.01908 44 44 707.65627 0.29505 0.01895 45 45 647.82839 0.24727 0.01588 46 46 594.16036 0.20800 0.01336 47 47 498.53965 0.14644 0.00941 48 48 401.70164 0.09507 0.00611 49 49 330.12247 0.06421 0.00412 50 50 283.54380 0.04737 0.00304 51 51 264.12097 0.04110 0.00264 52 52 251.69750 0.03733 0.00240 53 53 208.12521 0.02552 0.00164 54 54 148.16028 0.01293 0.00083 55 55 143.61998 0.01215 0.00078 56 56 69.45459 0.00284 0.00018 57 57 60.34033 0.00215 0.00014 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 1290.33779 22.41761 0.76196 2 1 1 -24.87924 -0.43217 -0.01469 2 2 1 -113.18772 -1.96580 -0.06682 2 2 2 -838.17200 -14.55464 -0.49470 3 1 1 414.37038 7.19561 0.24457 3 2 1 2.95291 0.05127 0.00174 3 2 2 445.88945 7.74036 0.26309 3 3 1 -16.19856 -0.28116 -0.00956 3 3 2 -161.09017 -2.79556 -0.09502 3 3 3 393.03143 6.81856 0.23176 4 1 1 116.17954 2.01616 0.06853 4 2 1 -85.06830 -1.47602 -0.05017 4 2 2 66.60513 1.15547 0.03927 4 3 1 -65.12171 -1.12957 -0.03839 4 3 2 348.20580 6.03882 0.20526 4 3 3 433.30715 7.51239 0.25534 4 4 1 113.80287 1.97269 0.06705 4 4 2 -70.77303 -1.22659 -0.04169 4 4 3 -230.94360 -4.00133 -0.13600 4 4 4 -777.46684 -13.46162 -0.45755 5 1 1 276.46978 4.78367 0.16259 5 2 1 -41.46793 -0.71739 -0.02438 5 2 2 -271.65199 -4.69874 -0.15971 5 3 1 100.44972 1.73722 0.05905 5 3 2 139.61372 2.41414 0.08205 5 3 3 -63.70608 -1.10124 -0.03743 5 4 1 16.19692 0.27993 0.00951 5 4 2 -44.91968 -0.77622 -0.02638 5 4 3 15.87661 0.27427 0.00932 5 4 4 26.35863 0.45505 0.01547 5 5 1 66.11278 1.13927 0.03872 5 5 2 -57.63843 -0.99307 -0.03375 5 5 3 51.98866 0.89545 0.03044 5 5 4 -7.57933 -0.13046 -0.00443 5 5 5 -92.05366 -1.57983 -0.05370 6 1 1 -180.54332 -3.12124 -0.10609 6 2 1 -23.64911 -0.40878 -0.01389 6 2 2 -202.04318 -3.49176 -0.11868 6 3 1 -28.70363 -0.49599 -0.01686 6 3 2 103.37299 1.78596 0.06070 6 3 3 -78.09992 -1.34891 -0.04585 6 4 1 -15.98894 -0.27611 -0.00938 6 4 2 -22.43950 -0.38743 -0.01317 6 4 3 14.46402 0.24965 0.00849 6 4 4 -8.36257 -0.14425 -0.00490 6 5 1 18.85777 0.32469 0.01104 6 5 2 20.08276 0.34572 0.01175 6 5 3 -18.74718 -0.32263 -0.01097 6 5 4 -4.09122 -0.07036 -0.00239 6 5 5 -668.90051 -11.46996 -0.38986 6 6 1 -6.86081 -0.11803 -0.00401 6 6 2 37.15108 0.63900 0.02172 6 6 3 -20.26560 -0.34846 -0.01184 6 6 4 -5.03727 -0.08656 -0.00294 6 6 5 -56.92441 -0.97528 -0.03315 6 6 6 -1114.15755 -19.07262 -0.64827 7 1 1 -32.78536 -0.56586 -0.01923 7 2 1 16.47264 0.28426 0.00966 7 2 2 14.49208 0.25004 0.00850 7 3 1 32.00127 0.55206 0.01876 7 3 2 -18.56616 -0.32024 -0.01088 7 3 3 -73.92643 -1.27471 -0.04333 7 4 1 50.31872 0.86749 0.02949 7 4 2 -133.47702 -2.30075 -0.07820 7 4 3 -222.54133 -3.83478 -0.13034 7 4 4 53.48454 0.92103 0.03131 7 5 1 -3.57533 -0.06146 -0.00209 7 5 2 1.90030 0.03266 0.00111 7 5 3 1.58521 0.02724 0.00093 7 5 4 4.93997 0.08482 0.00288 7 5 5 2.81595 0.04821 0.00164 7 6 1 0.15387 0.00264 0.00009 7 6 2 1.23519 0.02121 0.00072 7 6 3 2.10584 0.03615 0.00123 7 6 4 -2.04173 -0.03503 -0.00119 7 6 5 3.32513 0.05687 0.00193 7 6 6 4.99627 0.08539 0.00290 7 7 1 10.50462 0.18011 0.00612 7 7 2 7.80678 0.13383 0.00455 7 7 3 4.02611 0.06900 0.00235 7 7 4 -68.71123 -1.17680 -0.04000 7 7 6 -5.42702 -0.09260 -0.00315 7 7 7 16.62547 0.28319 0.00963 8 1 1 13.55851 0.23342 0.00793 8 2 1 89.83519 1.54630 0.05256 8 2 2 663.19056 11.41335 0.38793 8 3 1 -54.60140 -0.93954 -0.03193 8 3 2 -345.43705 -5.94305 -0.20200 8 3 3 209.32190 3.60015 0.12237 8 4 1 9.85862 0.16953 0.00576 8 4 2 85.85063 1.47605 0.05017 8 4 3 -43.02505 -0.73951 -0.02514 8 4 4 32.43782 0.55717 0.01894 8 5 1 25.60992 0.43909 0.01492 8 5 2 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0.00249 0.00008 57 51 26 2.99912 0.00137 0.00005 57 51 28 7.32553 0.00329 0.00011 57 51 29 12.06988 0.00532 0.00018 57 51 30 -3.40353 -0.00145 -0.00005 57 51 32 -15.23303 -0.00624 -0.00021 57 51 33 7.37042 0.00302 0.00010 57 51 34 -23.37107 -0.00938 -0.00032 57 51 35 -5.74704 -0.00230 -0.00008 57 51 36 -53.92650 -0.02133 -0.00072 57 51 38 -24.23546 -0.00913 -0.00031 57 51 40 4.60531 0.00172 0.00006 57 51 41 8.56273 0.00308 0.00010 57 51 43 -4.61733 -0.00158 -0.00005 57 51 44 -12.94998 -0.00441 -0.00015 57 51 45 5.03047 0.00164 0.00006 57 51 47 7.03623 0.00201 0.00007 57 51 48 -5.12110 -0.00131 -0.00004 57 51 49 -8.41640 -0.00196 -0.00007 57 52 1 29.97734 0.02082 0.00071 57 52 2 -48.64103 -0.03377 -0.00115 57 52 3 6.34979 0.00441 0.00015 57 52 4 -9.65786 -0.00670 -0.00023 57 52 5 -38.87159 -0.02688 -0.00091 57 52 6 -68.32466 -0.04721 -0.00160 57 52 7 7.42574 0.00512 0.00017 57 52 8 102.27070 0.07037 0.00239 57 52 9 56.22705 0.03865 0.00131 57 52 10 -75.39398 -0.05181 -0.00176 57 52 11 -66.74798 -0.04583 -0.00156 57 52 12 -39.71509 -0.02726 -0.00093 57 52 13 -109.00849 -0.07476 -0.00254 57 52 14 -9.49065 -0.00461 -0.00016 57 52 15 -4.84080 -0.00235 -0.00008 57 52 16 9.44617 0.00458 0.00016 57 52 19 -4.05777 -0.00193 -0.00007 57 52 20 8.31430 0.00396 0.00013 57 52 21 -8.84709 -0.00417 -0.00014 57 52 22 -4.39746 -0.00202 -0.00007 57 52 28 9.72564 0.00426 0.00014 57 52 29 -7.51571 -0.00323 -0.00011 57 52 30 -5.32532 -0.00221 -0.00008 57 52 31 -3.85837 -0.00157 -0.00005 57 52 32 -23.04894 -0.00922 -0.00031 57 52 34 15.01211 0.00588 0.00020 57 52 35 3.22914 0.00126 0.00004 57 52 36 29.38163 0.01134 0.00039 57 52 37 5.41191 0.00206 0.00007 57 52 38 3.07971 0.00113 0.00004 57 52 39 -29.93461 -0.01092 -0.00037 57 52 43 4.98439 0.00166 0.00006 57 52 44 -7.91021 -0.00263 -0.00009 57 52 45 -7.67586 -0.00244 -0.00008 57 52 46 4.93823 0.00151 0.00005 57 52 49 8.26051 0.00188 0.00006 57 52 51 -5.96944 -0.00121 -0.00004 57 52 52 9.73060 0.00193 0.00007 57 53 1 -5.62624 -0.00355 -0.00012 57 53 2 41.97628 0.02650 0.00090 57 53 3 75.22950 0.04748 0.00161 57 53 4 41.84090 0.02639 0.00090 57 53 5 -33.81010 -0.02126 -0.00072 57 53 6 -32.58584 -0.02047 -0.00070 57 53 7 -41.05993 -0.02576 -0.00088 57 53 8 20.59752 0.01289 0.00044 57 53 9 -235.31455 -0.14710 -0.00500 57 53 10 36.67149 0.02291 0.00078 57 53 11 -95.75719 -0.05978 -0.00203 57 53 12 14.60878 0.00912 0.00031 57 53 13 -66.12559 -0.04124 -0.00140 57 53 14 24.72236 0.01093 0.00037 57 53 15 17.43191 0.00769 0.00026 57 53 16 -23.37332 -0.01030 -0.00035 57 53 17 -8.88479 -0.00391 -0.00013 57 53 19 4.96825 0.00215 0.00007 57 53 20 6.32847 0.00274 0.00009 57 53 21 36.68493 0.01571 0.00053 57 53 25 -3.87058 -0.00158 -0.00005 57 53 26 10.68195 0.00434 0.00015 57 53 27 19.72593 0.00797 0.00027 57 53 29 -15.70318 -0.00614 -0.00021 57 53 34 -19.52807 -0.00696 -0.00024 57 53 35 -28.02560 -0.00997 -0.00034 57 53 36 29.02148 0.01019 0.00035 57 53 37 -5.91629 -0.00205 -0.00007 57 53 38 -12.29962 -0.00411 -0.00014 57 53 39 -6.58826 -0.00219 -0.00007 57 53 40 11.00067 0.00364 0.00012 57 53 41 13.06495 0.00417 0.00014 57 53 43 -3.98769 -0.00121 -0.00004 57 53 44 4.19711 0.00127 0.00004 57 53 47 -11.72943 -0.00298 -0.00010 57 54 1 74.71534 0.03980 0.00135 57 54 2 -31.37258 -0.01671 -0.00057 57 54 3 -9.24732 -0.00492 -0.00017 57 54 4 -18.14617 -0.00966 -0.00033 57 54 5 -21.76750 -0.01155 -0.00039 57 54 6 -57.82868 -0.03066 -0.00104 57 54 7 9.63685 0.00510 0.00017 57 54 8 16.39577 0.00866 0.00029 57 54 9 199.13483 0.10503 0.00357 57 54 10 -170.61611 -0.08995 -0.00306 57 54 12 124.14401 0.06537 0.00222 57 54 13 -119.86648 -0.06307 -0.00214 57 54 14 -46.60133 -0.01738 -0.00059 57 54 15 -14.48410 -0.00539 -0.00018 57 54 16 26.45182 0.00984 0.00033 57 54 17 5.56314 0.00207 0.00007 57 54 18 -14.58718 -0.00534 -0.00018 57 54 19 4.34930 0.00159 0.00005 57 54 21 -21.83854 -0.00789 -0.00027 57 54 22 -8.58795 -0.00303 -0.00010 57 54 23 -4.80039 -0.00169 -0.00006 57 54 24 4.52004 0.00156 0.00005 57 54 25 13.11430 0.00451 0.00015 57 54 26 -9.80329 -0.00336 -0.00011 57 54 27 -42.23292 -0.01440 -0.00049 57 54 28 18.04226 0.00606 0.00021 57 54 29 -8.96444 -0.00296 -0.00010 57 54 30 -7.67996 -0.00245 -0.00008 57 54 31 -14.23801 -0.00443 -0.00015 57 54 32 -17.29789 -0.00531 -0.00018 57 54 33 43.95513 0.01348 0.00046 57 54 34 6.58689 0.00198 0.00007 57 54 35 -19.06422 -0.00572 -0.00019 57 54 37 8.76867 0.00257 0.00009 57 54 38 -15.52328 -0.00438 -0.00015 57 54 39 -19.04067 -0.00533 -0.00018 57 54 40 37.67335 0.01052 0.00036 57 54 42 -16.59465 -0.00434 -0.00015 57 54 44 -5.24388 -0.00134 -0.00005 57 54 47 -12.17855 -0.00261 -0.00009 57 54 50 8.78540 0.00142 0.00005 57 55 1 -22.19432 -0.01164 -0.00040 57 55 2 -11.06976 -0.00581 -0.00020 57 55 3 62.09870 0.03256 0.00111 57 55 4 66.17149 0.03467 0.00118 57 55 5 6.56082 0.00343 0.00012 57 55 6 -51.82562 -0.02705 -0.00092 57 55 7 -42.12455 -0.02195 -0.00075 57 55 8 87.14070 0.04529 0.00154 57 55 9 -147.27140 -0.07648 -0.00260 57 55 10 41.43141 0.02150 0.00073 57 55 11 72.76847 0.03774 0.00128 57 55 12 -82.16118 -0.04260 -0.00145 57 55 13 -40.50625 -0.02098 -0.00071 57 55 14 8.58233 0.00315 0.00011 57 55 15 9.23788 0.00339 0.00012 57 55 16 -11.39504 -0.00417 -0.00014 57 55 19 -5.50103 -0.00198 -0.00007 57 55 20 -4.24263 -0.00153 -0.00005 57 55 21 26.95824 0.00959 0.00033 57 55 23 3.62606 0.00126 0.00004 57 55 24 -9.50043 -0.00322 -0.00011 57 55 26 20.98931 0.00708 0.00024 57 55 27 17.51281 0.00588 0.00020 57 55 29 9.72469 0.00316 0.00011 57 55 30 -8.69148 -0.00273 -0.00009 57 55 31 10.76568 0.00330 0.00011 57 55 32 -37.66174 -0.01138 -0.00039 57 55 34 -17.56822 -0.00520 -0.00018 57 55 35 -23.94767 -0.00708 -0.00024 57 55 38 15.46784 0.00430 0.00015 57 55 39 -20.21528 -0.00557 -0.00019 57 55 40 12.96109 0.00356 0.00012 57 55 41 -8.22700 -0.00218 -0.00007 57 55 43 -12.14093 -0.00306 -0.00010 57 55 47 9.85070 0.00208 0.00007 57 56 1 -4.41608 -0.00161 -0.00005 57 56 2 -24.86742 -0.00907 -0.00031 57 56 3 -5.96757 -0.00218 -0.00007 57 56 4 -149.99971 -0.05465 -0.00186 57 56 6 -50.65362 -0.01839 -0.00062 57 56 7 -35.23750 -0.01277 -0.00043 57 56 8 90.39825 0.03267 0.00111 57 56 9 266.36911 0.09619 0.00327 57 56 10 -50.66295 -0.01829 -0.00062 57 56 11 31.17497 0.01124 0.00038 57 56 12 271.72249 0.09796 0.00333 57 56 13 -87.33252 -0.03146 -0.00107 57 56 14 -42.63833 -0.01089 -0.00037 57 56 16 11.69481 0.00298 0.00010 57 56 17 4.58728 0.00117 0.00004 57 56 20 -6.51470 -0.00163 -0.00006 57 56 21 -14.61480 -0.00361 -0.00012 57 56 25 18.25062 0.00430 0.00015 57 56 26 -41.01763 -0.00962 -0.00033 57 56 27 -31.67565 -0.00740 -0.00025 57 56 28 8.34798 0.00192 0.00007 57 56 29 12.16013 0.00275 0.00009 57 56 30 -15.06162 -0.00329 -0.00011 57 56 31 -24.15222 -0.00515 -0.00017 57 56 32 -36.48798 -0.00767 -0.00026 57 56 33 85.76418 0.01800 0.00061 57 56 34 -20.33705 -0.00419 -0.00014 57 56 35 -41.41749 -0.00852 -0.00029 57 56 36 13.92593 0.00282 0.00010 57 56 38 23.63636 0.00457 0.00016 57 56 39 -35.27342 -0.00676 -0.00023 57 56 47 11.68173 0.00171 0.00006 57 57 1 -91.09109 -0.03097 -0.00105 57 57 2 42.70396 0.01452 0.00049 57 57 3 -54.90641 -0.01866 -0.00063 57 57 4 -28.96238 -0.00984 -0.00033 57 57 5 33.79220 0.01144 0.00039 57 57 6 185.08035 0.06262 0.00213 57 57 7 -29.33387 -0.00991 -0.00034 57 57 8 -119.09769 -0.04012 -0.00136 57 57 9 210.15923 0.07074 0.00240 57 57 10 110.62854 0.03722 0.00127 57 57 11 -102.91552 -0.03460 -0.00118 57 57 12 123.28200 0.04143 0.00141 57 57 13 307.69474 0.10332 0.00351 57 57 14 -40.06156 -0.00953 -0.00032 57 57 15 -7.92599 -0.00188 -0.00006 57 57 16 10.35682 0.00246 0.00008 57 57 17 4.75384 0.00113 0.00004 57 57 18 -11.62882 -0.00272 -0.00009 57 57 19 -18.89042 -0.00441 -0.00015 57 57 20 10.81967 0.00252 0.00009 57 57 22 17.94438 0.00404 0.00014 57 57 24 5.46486 0.00120 0.00004 57 57 25 -41.35378 -0.00907 -0.00031 57 57 26 -20.65352 -0.00452 -0.00015 57 57 27 -28.52191 -0.00621 -0.00021 57 57 28 -44.95679 -0.00964 -0.00033 57 57 29 9.80937 0.00207 0.00007 57 57 30 29.20938 0.00595 0.00020 57 57 31 -16.46333 -0.00327 -0.00011 57 57 32 105.69834 0.02071 0.00070 57 57 33 45.44127 0.00889 0.00030 57 57 34 -15.00066 -0.00288 -0.00010 57 57 35 -42.86163 -0.00821 -0.00028 57 57 36 6.67450 0.00126 0.00004 57 57 37 -16.65092 -0.00311 -0.00011 57 57 38 35.68002 0.00643 0.00022 57 57 39 90.78729 0.01622 0.00055 57 57 40 -74.86256 -0.01334 -0.00045 57 57 41 13.11486 0.00226 0.00008 57 57 45 9.43771 0.00147 0.00005 57 57 46 -12.87938 -0.00192 -0.00007 57 57 47 12.83739 0.00175 0.00006 57 57 48 -32.41092 -0.00398 -0.00014 Num. of 3rd derivatives larger than 0.371D-04: 27432 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 1 718.59952 119.39218 2.14743 2 1 1 1 -17.62396 -2.92766 -0.05266 2 2 1 1 12.60020 2.09277 0.03764 2 2 2 1 42.12983 6.99618 0.12584 2 2 2 2 448.86357 74.52692 1.34047 3 1 1 1 195.26621 32.42719 0.58325 3 2 1 1 1.33593 0.22182 0.00399 3 2 2 1 -48.98583 -8.13219 -0.14627 3 2 2 2 -176.52790 -29.30069 -0.52701 3 3 1 1 76.52538 12.70226 0.22847 3 3 2 1 -22.03094 -3.65625 -0.06576 3 3 2 2 203.16370 33.71137 0.60635 3 3 3 1 -58.57726 -9.71846 -0.17480 3 3 3 2 77.17344 12.80159 0.23025 3 3 3 3 291.62091 48.35934 0.86981 4 1 1 1 50.05095 8.30637 0.14940 4 2 1 1 1.91311 0.31744 0.00571 4 2 2 1 6.31169 1.04713 0.01883 4 2 2 2 43.61849 7.23522 0.13014 4 3 1 1 20.24934 3.35894 0.06042 4 3 2 2 -39.85746 -6.60932 -0.11888 4 3 3 1 -8.28584 -1.37380 -0.02471 4 3 3 2 12.95300 2.14725 0.03862 4 3 3 3 14.02991 2.32506 0.04182 4 4 1 1 14.60651 2.42134 0.04355 4 4 2 1 -12.40026 -2.05526 -0.03697 4 4 2 2 51.18137 8.48156 0.15255 4 4 3 1 -30.59958 -5.07011 -0.09119 4 4 3 2 61.83760 10.24429 0.18426 4 4 3 3 120.12155 19.89372 0.35782 4 4 4 1 -42.41553 -7.02333 -0.12632 4 4 4 2 -48.46969 -8.02447 -0.14433 4 4 4 3 23.81747 3.94192 0.07090 4 4 4 4 556.00652 91.96196 1.65406 5 1 1 1 133.20123 22.04067 0.39643 5 2 1 1 -2.55776 -0.42316 -0.00761 5 2 2 1 12.99624 2.14976 0.03867 5 2 2 2 104.18533 17.23080 0.30992 5 3 1 1 37.37203 6.18097 0.11117 5 3 2 2 -58.67043 -9.70027 -0.17447 5 3 3 1 16.43462 2.71683 0.04887 5 3 3 2 26.22456 4.33450 0.07796 5 3 3 3 -19.96890 -3.29952 -0.05935 5 4 1 1 9.87645 1.63240 0.02936 5 4 2 2 14.11029 2.33140 0.04193 5 4 3 3 3.60337 0.59501 0.01070 5 4 4 1 2.87911 0.47533 0.00855 5 4 4 2 0.59971 0.09899 0.00178 5 4 4 3 -5.26187 -0.86830 -0.01562 5 4 4 4 -11.87585 -1.95844 -0.03523 5 5 1 1 37.15458 6.12289 0.11013 5 5 2 1 7.57673 1.24840 0.02245 5 5 2 2 38.16861 6.28790 0.11310 5 5 3 1 4.56485 0.75191 0.01352 5 5 3 2 -20.30758 -3.34444 -0.06015 5 5 3 3 13.37085 2.20135 0.03959 5 5 4 1 3.14024 0.51691 0.00930 5 5 4 2 4.55579 0.74980 0.01349 5 5 4 3 -1.73417 -0.28532 -0.00513 5 5 4 4 1.20252 0.19772 0.00356 5 5 5 1 -30.44601 -4.99692 -0.08988 5 5 5 2 -22.18852 -3.64106 -0.06549 5 5 5 3 10.21556 1.67582 0.03014 5 5 5 4 -1.12666 -0.18470 -0.00332 5 5 5 5 261.32817 42.71549 0.76830 6 1 1 1 -67.65357 -11.18508 -0.20118 6 2 1 1 2.51942 0.41646 0.00749 6 2 2 1 6.47840 1.07071 0.01926 6 2 2 2 58.18393 9.61465 0.17293 6 3 1 1 -20.45724 -3.38056 -0.06080 6 3 2 2 -30.35128 -5.01387 -0.09018 6 3 3 1 -4.00144 -0.66092 -0.01189 6 3 3 2 17.33203 2.86228 0.05148 6 3 3 3 -9.72060 -1.60480 -0.02886 6 4 1 1 -5.20728 -0.85994 -0.01547 6 4 2 2 6.92075 1.14253 0.02055 6 4 3 3 -0.07024 -0.01159 -0.00021 6 4 4 1 -0.42178 -0.06957 -0.00125 6 4 4 2 1.90882 0.31482 0.00566 6 4 4 3 0.47278 0.07795 0.00140 6 4 4 4 -1.72725 -0.28460 -0.00512 6 5 1 1 -19.61359 -3.22948 -0.05809 6 5 2 2 24.43507 4.02202 0.07234 6 5 3 3 5.90724 0.97173 0.01748 6 5 4 4 0.24985 0.04105 0.00074 6 5 5 1 8.08764 1.32625 0.02385 6 5 5 2 -9.45909 -1.55089 -0.02789 6 5 5 3 6.72304 1.10195 0.01982 6 5 5 4 2.01861 0.33065 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-8.16748 -0.00252 -0.00005 57 57 57 22 -13.71362 -0.00413 -0.00007 57 57 57 23 44.83498 0.01347 0.00024 57 57 57 24 -75.66212 -0.02224 -0.00040 57 57 57 25 -7.39187 -0.00217 -0.00004 57 57 57 27 -17.76804 -0.00517 -0.00009 57 57 57 31 -17.74980 -0.00472 -0.00008 57 57 57 33 -17.49875 -0.00458 -0.00008 57 57 57 36 -29.03946 -0.00734 -0.00013 57 57 57 37 -16.54169 -0.00413 -0.00007 57 57 57 38 46.37360 0.01117 0.00020 57 57 57 40 13.03060 0.00311 0.00006 57 57 57 41 39.59701 0.00911 0.00016 57 57 57 42 10.07936 0.00225 0.00004 57 57 57 44 -28.89967 -0.00630 -0.00011 57 57 57 45 10.45565 0.00218 0.00004 57 57 57 46 -15.89418 -0.00317 -0.00006 57 57 57 47 -31.86557 -0.00583 -0.00010 57 57 57 49 -46.94411 -0.00699 -0.00013 57 57 57 50 19.58160 0.00270 0.00005 57 57 57 51 -27.50968 -0.00366 -0.00007 57 57 57 52 -64.00356 -0.00832 -0.00015 57 57 57 53 -53.53157 -0.00633 -0.00011 57 57 57 54 -31.36487 -0.00313 -0.00006 57 57 57 55 -103.63061 -0.01017 -0.00018 57 57 57 57 291.09888 0.01852 0.00033 Num. of 4th derivatives larger than 0.371D-04: 72327 over 487635 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 57, 1, 57,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.377935D-07 / 2, 2, 0.500730D-07 / 3, 3, 0.214107D-06 / 4, 4, 0.227858D-06 / 5, 5, 0.449625D-06 / 6, 6, 0.657596D-06 / 7, 7, 0.724114D-06 / 8, 8, 0.834529D-06 / 9, 9, 0.113123D-05 / 10,10, 0.167498D-05 / 11,11, 0.257989D-05 / 12,12, 0.366445D-05 / 13,13, 0.435634D-05 / 14,14, 0.519812D-05 / 15,15, 0.523441D-05 / 16,16, 0.571457D-05 / 17,17, 0.645668D-05 / 18,18, 0.745130D-05 / 19,19, 0.752280D-05 / 20,20, 0.777105D-05 / 21,21, 0.898962D-05 / 22,22, 0.943299D-05 / 23,23, 0.996081D-05 / 24,24, 0.100023D-04 / 25,25, 0.108244D-04 / 26,26, 0.108852D-04 / 27,27, 0.115087D-04 / 28,28, 0.126801D-04 / 29,29, 0.145071D-04 / 30,30, 0.155924D-04 / 31,31, 0.165615D-04 / 32,32, 0.168948D-04 / 33,33, 0.171042D-04 / 34,34, 0.172240D-04 / 35,35, 0.187886D-04 / 36,36, 0.189468D-04 / 37,37, 0.208683D-04 / 38,38, 0.218328D-04 / 39,39, 0.219399D-04 / 40,40, 0.220337D-04 / 41,41, 0.232595D-04 / 42,42, 0.234507D-04 / 43,43, 0.235599D-04 / 44,44, 0.236826D-04 / 45,45, 0.938984D-04 / 46,46, 0.941869D-04 / 47,47, 0.943090D-04 / 48,48, 0.946336D-04 / 49,49, 0.948123D-04 / 50,50, 0.951487D-04 / 51,51, 0.961232D-04 / 52,52, 0.967617D-04 / 53,53, 0.970905D-04 / 54,54, 0.982440D-04 / 55,55, 0.985007D-04 / 56,56, 0.986226D-04 / 57,57, 0.986885D-04 / 2, 4, 4, -.253883D-09 / 4, 4, 4, 0.163248D-09 / 3, 3, 5, -.324544D-09 / 5, 5, 5, -.156701D-09 / 4, 5, 6, -.598358D-09 / 5, 5, 6, -.560232D-09 / 1, 6, 6, 0.421533D-09 / 3, 6, 6, -.521389D-09 / 4, 6, 6, -.431629D-09 / 5, 6, 6, -.290866D-09 / 6, 6, 6, -.472470D-09 / 2, 3, 7, 0.506063D-09 / 3, 4, 7, 0.486622D-09 / 4, 4, 7, 0.439745D-09 / 1, 6, 7, -.529806D-09 / 4, 6, 7, 0.689133D-09 / 5, 6, 7, 0.101242D-08 / 6, 6, 7, 0.767618D-09 / 3, 7, 7, 0.421234D-09 / 5, 7, 7, -.990083D-09 / 6, 7, 7, -.830279D-09 / 7, 7, 7, 0.102878D-08 / 1, 4, 8, 0.619841D-09 / 2, 4, 8, 0.552152D-09 / 4, 4, 8, -.319162D-09 / 5, 5, 8, -.289768D-09 / 3, 6, 8, -.524511D-09 / 6, 6, 8, -.132028D-08 / 3, 7, 8, -.103312D-08 / 5, 7, 8, 0.193063D-08 / 6, 7, 8, 0.128455D-08 / 7, 7, 8, -.240724D-08 / 1, 8, 8, -.301182D-09 / 3, 8, 8, 0.458773D-09 / 5, 8, 8, -.979325D-09 / 6, 8, 8, -.128871D-08 / 7, 8, 8, 0.130236D-08 / 8, 8, 8, -.364831D-09 / 1, 6, 9, 0.819647D-09 / 6, 6, 9, -.139243D-08 / 1, 7, 9, -.855477D-09 / 2, 7, 9, -.554465D-09 / 3, 7, 9, 0.713833D-09 / 5, 7, 9, -.581562D-09 / 7, 7, 9, 0.318819D-09 / 2, 8, 9, -.129369D-08 / 4, 8, 9, -.724735D-09 / 5, 8, 9, -.784914D-09 / 6, 8, 9, -.495389D-09 / 7, 8, 9, -.107717D-08 / 8, 8, 9, -.270495D-09 / 6, 9, 9, 0.242590D-09 / 7, 9, 9, 0.101258D-08 / 8, 9, 9, -.517788D-09 / 9, 9, 9, -.209555D-09 / 1, 1,10, -.868480D-09 / 2, 2,10, -.335745D-09 / 3, 4,10, -.585619D-09 / 4, 4,10, -.260792D-09 / 2, 5,10, -.971613D-09 / 2, 6,10, 0.663986D-09 / 5, 6,10, -.516631D-09 / 1, 7,10, -.574196D-09 / 2, 7,10, -.494087D-09 / 5, 7,10, 0.819567D-09 / 6, 7,10, 0.893352D-09 / 3, 8,10, 0.536249D-09 / 4, 8,10, -.716621D-09 / 5, 8,10, -.681181D-09 / 1, 9,10, -.160547D-08 / 2, 9,10, 0.506638D-09 / 3, 9,10, 0.655140D-09 / 4, 9,10, 0.856864D-09 / 9, 9,10, 0.715675D-09 / 3,10,10, 0.526015D-09 / 4,10,10, 0.590321D-09 / 6,10,10, 0.447985D-09 / 8,10,10, 0.303761D-09 / 9,10,10, -.545273D-09 / 10,10,10, 0.433170D-09 / 1, 1,11, 0.383216D-09 / 1, 2,11, 0.748257D-09 / 2, 2,11, -.285733D-09 / 1, 3,11, 0.907334D-09 / 2, 3,11, -.665504D-09 / 3, 3,11, -.385886D-09 / 1, 4,11, -.113934D-08 / 4, 4,11, 0.320212D-09 / 1, 5,11, -.130057D-08 / 4, 5,11, 0.670960D-09 / 3, 6,11, -.599988D-09 / 5, 6,11, 0.809427D-09 / 1, 7,11, 0.878889D-09 / 2, 7,11, -.757436D-09 / 3, 7,11, -.504864D-09 / 7, 7,11, -.285066D-09 / 5, 8,11, -.636845D-09 / 6, 8,11, -.481043D-09 / 7, 9,11, 0.610553D-09 / 8, 9,11, -.605035D-09 / 1,10,11, 0.654981D-09 / 3,10,11, -.644820D-09 / 6,10,11, -.145995D-08 / 8,10,11, 0.816160D-09 / 9,10,11, -.118098D-08 / 4,11,11, 0.420698D-09 / 5,11,11, 0.678666D-09 / 6,11,11, 0.727666D-09 / 7,11,11, -.792997D-09 / 8,11,11, 0.593537D-09 / 10,11,11, -.273193D-09 / 11,11,11, -.126403D-09 / 1, 1,12, -.419724D-09 / 2, 2,12, -.936285D-09 / 3, 3,12, -.840438D-09 / 4, 4,12, -.928621D-09 / 2, 5,12, -.120262D-08 / 4, 5,12, -.616032D-09 / 5, 5,12, -.600485D-09 / 1, 6,12, 0.657363D-09 / 3, 6,12, -.854849D-09 / 2, 7,12, -.496960D-09 / 3, 7,12, 0.101968D-08 / 4, 7,12, -.138574D-08 / 5, 7,12, -.775472D-09 / 7, 7,12, -.111398D-08 / 1, 8,12, -.146229D-08 / 2, 8,12, -.124776D-08 / 3, 8,12, 0.908884D-09 / 6, 8,12, 0.748651D-09 / 8, 8,12, -.101348D-08 / 1, 9,12, 0.716305D-09 / 2, 9,12, 0.645630D-09 / 3, 9,12, -.743372D-09 / 4, 9,12, -.970309D-09 / 6, 9,12, -.185330D-08 / 7, 9,12, -.683539D-09 / 8, 9,12, 0.890609D-09 / 9, 9,12, -.316651D-09 / 1,10,12, 0.596005D-09 / 2,10,12, -.589345D-09 / 4,10,12, 0.103874D-08 / 6,10,12, -.529781D-09 / 7,10,12, 0.282422D-08 / 8,10,12, -.242963D-08 / 9,10,12, -.870385D-09 / 10,10,12, 0.898977D-09 / 1,11,12, -.118825D-08 / 2,11,12, 0.654170D-09 / 3,11,12, 0.781866D-09 / 4,11,12, 0.182521D-08 / 5,11,12, 0.581065D-09 / 6,11,12, 0.262417D-08 / 7,11,12, 0.219929D-08 / 8,11,12, 0.135337D-08 / 9,11,12, 0.281309D-08 / 10,11,12, 0.130188D-08 / 11,11,12, 0.432482D-08 / 3,12,12, 0.118396D-08 / 4,12,12, 0.799364D-09 / 5,12,12, -.916197D-09 / 6,12,12, -.659131D-09 / 7,12,12, -.109141D-08 / 8,12,12, 0.259516D-08 / 9,12,12, -.691677D-09 / 10,12,12, 0.786250D-08 / 11,12,12, 0.970117D-09 / 12,12,12, 0.223674D-08 / 1, 1,13, 0.321154D-09 / 2, 3,13, 0.103023D-08 / 3, 3,13, 0.698447D-09 / 2, 4,13, 0.682201D-09 / 2, 5,13, 0.819553D-09 / 4, 5,13, -.651527D-09 / 5, 5,13, 0.256468D-09 / 1, 6,13, -.106694D-08 / 2, 6,13, 0.611766D-09 / 3, 6,13, 0.260130D-08 / 4, 6,13, 0.678068D-09 / 5, 6,13, -.640669D-09 / 6, 6,13, 0.116749D-08 / 1, 7,13, 0.716281D-09 / 2, 7,13, 0.602992D-09 / 3, 7,13, -.108073D-08 / 4, 7,13, -.518944D-09 / 6, 7,13, -.202342D-08 / 1, 8,13, -.974415D-09 / 2, 8,13, 0.172581D-08 / 4, 8,13, 0.889200D-09 / 5, 8,13, 0.966255D-09 / 7, 8,13, 0.665538D-09 / 8, 8,13, 0.517668D-09 / 1, 9,13, 0.500563D-09 / 2, 9,13, 0.335324D-08 / 3, 9,13, 0.720188D-09 / 5, 9,13, 0.191260D-08 / 7, 9,13, 0.144635D-08 / 8, 9,13, 0.257456D-08 / 9, 9,13, 0.786566D-09 / 1,10,13, -.194681D-08 / 4,10,13, 0.923658D-09 / 6,10,13, 0.101224D-08 / 7,10,13, 0.240423D-08 / 8,10,13, 0.149718D-08 / 9,10,13, 0.227811D-08 / 10,10,13, -.134847D-08 / 2,11,13, 0.506344D-09 / 5,11,13, 0.632465D-09 / 6,11,13, -.108052D-08 / 10,11,13, 0.271072D-08 / 11,11,13, -.809945D-09 / 1,12,13, 0.510648D-09 / 3,12,13, -.162450D-08 / 5,12,13, -.151699D-08 / 6,12,13, -.507975D-08 / 7,12,13, 0.198269D-08 / 8,12,13, 0.443412D-08 / 9,12,13, -.305553D-08 / 10,12,13, -.202286D-08 / 11,12,13, 0.852261D-08 / 12,12,13, -.180671D-08 / 2,13,13, -.282618D-09 / 3,13,13, 0.196287D-08 / 5,13,13, -.475968D-09 / 7,13,13, -.151585D-08 / 8,13,13, -.736753D-09 / 9,13,13, -.591789D-09 / 10,13,13, 0.595940D-08 / 11,13,13, -.146169D-08 / 12,13,13, 0.112190D-07 / 13,13,13, -.236239D-08 / 2, 2,14, 0.888979D-09 / 2, 3,14, 0.660815D-09 / 3, 3,14, 0.828051D-09 / 1, 4,14, -.584485D-09 / 4, 4,14, 0.122017D-08 / 1, 5,14, 0.554456D-09 / 2, 5,14, 0.496558D-09 / 5, 5,14, 0.486182D-09 / 1, 6,14, -.114916D-08 / 3, 6,14, 0.109594D-08 / 4, 6,14, 0.642672D-09 / 6, 6,14, 0.163069D-08 / 1, 7,14, -.192719D-08 / 4, 7,14, 0.193264D-08 / 5, 7,14, 0.107685D-08 / 6, 7,14, 0.921262D-09 / 7, 7,14, 0.103746D-08 / 2, 8,14, 0.111098D-08 / 5, 8,14, -.100708D-08 / 8, 8,14, 0.150412D-08 / 1, 9,14, -.147553D-08 / 3, 9,14, 0.596466D-09 / 4, 9,14, 0.133211D-08 / 5, 9,14, 0.869285D-09 / 6, 9,14, 0.261195D-08 / 7, 9,14, 0.248596D-08 / 8, 9,14, -.726917D-09 / 9, 9,14, 0.921892D-09 / 1,10,14, 0.913083D-09 / 2,10,14, -.129233D-08 / 3,10,14, -.204215D-08 / 4,10,14, -.150959D-08 / 6,10,14, -.681905D-09 / 7,10,14, 0.109185D-08 / 8,10,14, -.190773D-08 / 9,10,14, -.658086D-09 / 10,10,14, -.289977D-08 / 1,11,14, -.958741D-09 / 5,11,14, 0.556774D-09 / 6,11,14, 0.153192D-08 / 8,11,14, -.561702D-09 / 9,11,14, 0.877415D-09 / 10,11,14, -.488301D-09 / 11,11,14, -.679681D-09 / 1,12,14, -.577598D-09 / 2,12,14, 0.530182D-09 / 3,12,14, 0.197344D-08 / 4,12,14, -.685865D-09 / 5,12,14, -.114699D-08 / 6,12,14, -.132870D-08 / 7,12,14, -.743869D-09 / 8,12,14, -.278216D-08 / 9,12,14, 0.325249D-08 / 10,12,14, 0.248559D-08 / 11,12,14, -.655862D-08 / 12,12,14, -.133442D-07 / 5,13,14, 0.105338D-08 / 6,13,14, -.829831D-09 / 7,13,14, 0.182461D-08 / 8,13,14, -.427593D-08 / 9,13,14, -.477619D-08 / 10,13,14, -.677008D-08 / 11,13,14, -.643382D-09 / 12,13,14, -.560848D-08 / 13,13,14, -.135397D-08 / 4,14,14, 0.392807D-09 / 5,14,14, -.762381D-09 / 6,14,14, -.261281D-08 / 7,14,14, 0.255345D-08 / 8,14,14, -.203580D-08 / 9,14,14, 0.274672D-09 / 10,14,14, 0.306238D-08 / 11,14,14, 0.304041D-09 / 12,14,14, 0.798704D-08 / 13,14,14, 0.786326D-08 / 14,14,14, -.691440D-09 / 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0.682644D-09 / 5,11,15, 0.554788D-09 / 6,11,15, -.169550D-08 / 7,11,15, -.798169D-09 / 8,11,15, 0.567958D-09 / 9,11,15, -.127121D-08 / 10,11,15, 0.256861D-08 / 11,11,15, -.185334D-08 / 4,12,15, 0.255570D-08 / 5,12,15, 0.274217D-08 / 6,12,15, 0.420545D-08 / 7,12,15, 0.314952D-08 / 8,12,15, -.263847D-08 / 9,12,15, -.198426D-08 / 10,12,15, -.900691D-09 / 11,12,15, -.479095D-08 / 12,12,15, 0.214511D-08 / 1,13,15, 0.146581D-08 / 3,13,15, -.255025D-08 / 4,13,15, 0.134255D-08 / 5,13,15, 0.204070D-08 / 8,13,15, -.190202D-08 / 9,13,15, -.171914D-08 / 10,13,15, -.600818D-08 / 11,13,15, -.486918D-08 / 12,13,15, -.111349D-07 / 13,13,15, -.278569D-08 / 1,14,15, 0.676688D-09 / 4,14,15, -.164582D-08 / 5,14,15, -.916704D-09 / 6,14,15, -.190714D-08 / 7,14,15, -.383540D-08 / 8,14,15, 0.369210D-08 / 9,14,15, -.255199D-08 / 10,14,15, -.175488D-08 / 11,14,15, 0.821252D-09 / 12,14,15, 0.249141D-08 / 13,14,15, 0.106879D-07 / 14,14,15, -.641052D-08 / 1,15,15, -.377378D-09 / 3,15,15, 0.170972D-08 / 4,15,15, 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1,28,30,30, 0.146463D-10 / 2,28,30,30, -.656834D-10 / 3,28,30,30, -.923106D-10 / 4,28,30,30, 0.543265D-10 / 5,28,30,30, 0.115710D-09 / 7,28,30,30, -.531068D-10 / 8,28,30,30, -.306271D-10 / 11,28,30,30, -.803517D-11 / 12,28,30,30, 0.147702D-09 / 13,28,30,30, 0.663583D-10 / 14,28,30,30, 0.158187D-09 / 15,28,30,30, -.841114D-10 / 16,28,30,30, -.240983D-10 / 17,28,30,30, 0.102509D-09 / 18,28,30,30, -.931538D-10 / 19,28,30,30, 0.594198D-10 / 20,28,30,30, 0.662496D-10 / 21,28,30,30, -.638688D-09 / 22,28,30,30, -.380230D-10 / 23,28,30,30, 0.366197D-10 / 24,28,30,30, 0.102170D-09 / 25,28,30,30, 0.235452D-10 / 26,28,30,30, 0.593971D-10 / 27,28,30,30, -.590456D-10 / 28,28,30,30, 0.489973D-09 / 1,29,30,30, 0.118215D-09 / 2,29,30,30, -.483607D-10 / 3,29,30,30, -.219160D-10 / 4,29,30,30, 0.207762D-10 / 5,29,30,30, -.309756D-10 / 6,29,30,30, 0.790194D-10 / 7,29,30,30, 0.129563D-09 / 8,29,30,30, 0.605154D-10 / 9,29,30,30, 0.187969D-09 / 10,29,30,30, 0.125089D-10 / 11,29,30,30, -.259199D-09 / 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0.433372D-01 / 49,58,20, 0.766940D-02 / 49,58,21, -.146352D+00 / 49,58,22, 0.229775D-01 / 49,58,23, 0.321362D+00 / 49,58,24, 0.136257D+00 / 49,58,25, 0.401315D+00 / 49,58,26, 0.111480D-01 / 49,58,27, -.280202D+00 / 49,58,28, -.623548D-02 / 49,58,29, 0.166774D-01 / 49,58,30, -.870300D-01 / 49,58,31, 0.117753D-01 / 49,58,32, -.267466D+00 / 49,58,33, 0.585858D-01 / 49,58,34, -.531570D-01 / 49,58,35, 0.167687D-01 / 49,58,36, -.244669D-01 / 49,58,38, -.377602D-01 / 49,58,39, -.988170D-02 / 49,58,40, -.265022D-01 / 49,58,41, -.541425D-02 / 49,58,42, 0.106305D+00 / 49,58,43, -.949748D-02 / 49,58,44, 0.107058D-01 / 49,58,45, 0.156321D-02 / 49,58,46, -.279126D-02 / 50,58, 1, -.469714D-01 / 50,58, 2, 0.224177D-01 / 50,58, 3, 0.225858D-02 / 50,58, 4, 0.136574D-01 / 50,58, 5, 0.302043D-01 / 50,58, 7, -.512639D-01 / 50,58, 8, 0.150031D-01 / 50,58, 9, -.378293D-01 / 50,58,10, -.200728D-02 / 50,58,11, -.110854D+00 / 50,58,12, 0.251868D-01 / 50,58,13, 0.473083D-01 / 50,58,14, -.904230D-02 / 50,58,15, 0.352471D-01 / 50,58,16, 0.751265D-01 / 50,58,17, 0.900443D-01 / 50,58,18, -.302200D-01 / 50,58,19, -.972086D-01 / 50,58,20, 0.128105D+00 / 50,58,21, -.399609D+00 / 50,58,22, -.927068D-01 / 50,58,23, 0.160069D-01 / 50,58,24, 0.394777D-01 / 50,58,25, 0.123584D+00 / 50,58,26, 0.696548D-02 / 50,58,27, 0.401786D+00 / 50,58,28, 0.156679D-01 / 50,58,29, -.393497D-01 / 50,58,30, -.366636D+00 / 50,58,31, -.400227D-02 / 50,58,32, 0.732127D-01 / 50,58,33, 0.171413D+00 / 50,58,34, 0.257231D+00 / 50,58,35, -.333817D-01 / 50,58,36, -.127379D+00 / 50,58,37, -.226481D-02 / 50,58,38, 0.285979D-01 / 50,58,39, 0.588632D-01 / 50,58,40, -.995687D-02 / 50,58,41, 0.125637D+00 / 50,58,42, 0.465283D-01 / 50,58,43, 0.129545D+00 / 50,58,44, 0.203506D-01 / 50,58,45, 0.353517D-02 / 51,58, 1, 0.195399D-01 / 51,58, 2, 0.532027D-01 / 51,58, 3, 0.496073D-01 / 51,58, 4, -.513704D-01 / 51,58, 5, 0.858592D-01 / 51,58, 6, -.104720D-01 / 51,58, 7, 0.380464D-02 / 51,58, 8, -.655969D-02 / 51,58, 9, 0.241040D-02 / 51,58,10, -.110556D-02 / 51,58,11, 0.102552D-01 / 51,58,12, 0.248519D-01 / 51,58,13, 0.884103D-01 / 51,58,14, 0.634172D-02 / 51,58,15, 0.428309D-01 / 51,58,16, -.122820D-01 / 51,58,17, 0.154491D-01 / 51,58,18, 0.372595D-01 / 51,58,19, 0.215223D-01 / 51,58,20, -.427325D-01 / 51,58,21, -.537173D-01 / 51,58,22, 0.622847D-01 / 51,58,23, 0.794270D-01 / 51,58,24, -.265833D+00 / 51,58,25, 0.113217D-01 / 51,58,26, 0.133417D-01 / 51,58,27, -.432093D-02 / 51,58,28, -.465273D-02 / 51,58,29, 0.676798D-02 / 51,58,30, -.209568D-01 / 51,58,31, -.444310D+00 / 51,58,32, 0.142246D-01 / 51,58,33, -.101248D-01 / 51,58,34, -.451041D-01 / 51,58,35, -.229188D-01 / 51,58,36, -.568748D-02 / 51,58,37, -.172425D-02 / 51,58,38, -.330213D-02 / 51,58,39, 0.124988D-02 / 51,58,40, -.579657D-01 / 51,58,41, 0.221621D-02 / 51,58,42, 0.112068D-01 / 51,58,43, 0.429716D-02 / 51,58,44, -.150190D+00 / 51,58,46, 0.170389D-02 / 52,58, 1, 0.895203D-01 / 52,58, 2, -.313940D-01 / 52,58, 3, -.310116D-01 / 52,58, 4, -.319534D-01 / 52,58, 5, -.145210D-01 / 52,58, 6, -.263597D-01 / 52,58, 7, 0.413935D-02 / 52,58, 8, 0.264831D-02 / 52,58, 9, 0.185436D-01 / 52,58,10, 0.338302D-02 / 52,58,11, -.181023D+00 / 52,58,12, 0.480342D-02 / 52,58,13, 0.835870D-01 / 52,58,14, -.866332D-01 / 52,58,15, -.214913D-01 / 52,58,16, 0.811239D-01 / 52,58,17, 0.860993D-01 / 52,58,18, -.214936D-01 / 52,58,19, -.446948D-01 / 52,58,20, 0.240634D+00 / 52,58,21, -.371045D-02 / 52,58,22, -.122702D+00 / 52,58,24, -.526777D-01 / 52,58,25, -.817629D-01 / 52,58,26, -.179447D-01 / 52,58,27, -.228239D+00 / 52,58,28, 0.141358D-01 / 52,58,29, 0.295994D-01 / 52,58,30, 0.298561D-01 / 52,58,31, 0.619464D-02 / 52,58,32, -.218093D-01 / 52,58,33, -.155497D-01 / 52,58,34, -.113223D+00 / 52,58,35, 0.513174D-02 / 52,58,36, 0.260325D-01 / 52,58,37, -.300447D-02 / 52,58,38, -.108721D-01 / 52,58,39, -.116099D-01 / 52,58,40, -.116462D-02 / 52,58,41, 0.655783D+00 / 52,58,42, -.177330D+00 / 52,58,43, 0.683080D-02 / 52,58,44, 0.162914D-02 / 52,58,45, 0.907807D-02 / 52,58,46, 0.160802D-02 / 52,58,47, 0.253502D-01 / 52,58,48, 0.459557D-02 / 52,58,49, 0.177650D-02 / 52,58,50, -.103316D-02 / 53,58, 1, 0.205196D-01 / 53,58, 2, 0.179019D-01 / 53,58, 3, 0.314602D-01 / 53,58, 4, -.325539D-01 / 53,58, 5, -.447554D-01 / 53,58, 6, -.300585D-01 / 53,58, 7, 0.629476D-01 / 53,58, 8, -.338687D-01 / 53,58,11, -.142208D-01 / 53,58,12, -.906580D-02 / 53,58,14, -.187454D-01 / 53,58,15, -.120055D-01 / 53,58,16, -.126128D-01 / 53,58,17, 0.105921D-01 / 53,58,18, -.528369D-01 / 53,58,19, 0.497459D-01 / 53,58,20, 0.172200D-01 / 53,58,21, 0.102715D+00 / 53,58,22, -.134520D-01 / 53,58,24, -.189226D-01 / 53,58,25, -.266107D-02 / 53,58,26, 0.229503D-01 / 53,58,27, 0.125185D-01 / 53,58,28, 0.114105D+00 / 53,58,29, -.117090D-01 / 53,58,30, 0.232713D+00 / 53,58,31, -.141577D-01 / 53,58,32, 0.194714D-01 / 53,58,33, 0.118847D+00 / 53,58,34, -.301248D-01 / 53,58,35, 0.442645D-01 / 53,58,36, -.194181D+00 / 53,58,37, 0.205011D-01 / 53,58,38, 0.113710D+00 / 53,58,39, -.129983D+00 / 53,58,40, -.111789D-01 / 53,58,41, 0.759530D-01 / 53,58,42, 0.379252D+00 / 53,58,43, 0.648976D+00 / 53,58,44, 0.508922D-01 / 53,58,45, 0.276642D-01 / 53,58,47, -.899558D-02 / 53,58,48, -.497766D-02 / 53,58,50, 0.216888D-02 / 53,58,52, 0.160736D-01 / 54,58, 1, -.335451D-01 / 54,58, 2, 0.108228D-01 / 54,58, 3, -.385052D-01 / 54,58, 4, -.573924D-01 / 54,58, 5, 0.145685D-01 / 54,58, 6, -.218858D-01 / 54,58, 7, 0.100118D-01 / 54,58, 8, 0.113505D-01 / 54,58, 9, 0.855558D-01 / 54,58,10, 0.469692D-01 / 54,58,11, 0.203686D-01 / 54,58,12, 0.637778D-01 / 54,58,13, -.429463D-01 / 54,58,14, -.300502D-01 / 54,58,15, 0.724751D-01 / 54,58,16, 0.633411D-01 / 54,58,17, -.292332D-01 / 54,58,18, -.145101D-01 / 54,58,19, 0.261228D-01 / 54,58,20, 0.210494D-01 / 54,58,21, 0.143504D-01 / 54,58,22, -.169613D-01 / 54,58,23, 0.131542D+00 / 54,58,24, 0.592033D-01 / 54,58,25, 0.201196D+00 / 54,58,26, 0.975676D-02 / 54,58,27, -.723077D-01 / 54,58,28, 0.668877D-01 / 54,58,29, -.227583D-01 / 54,58,30, 0.108492D-01 / 54,58,31, 0.142344D-01 / 54,58,32, -.149414D+00 / 54,58,33, 0.713479D-01 / 54,58,34, 0.458241D-01 / 54,58,35, -.553184D-02 / 54,58,36, 0.119484D-01 / 54,58,37, -.695326D+00 / 54,58,39, -.186608D-01 / 54,58,40, -.793711D-02 / 54,58,41, 0.849569D-01 / 54,58,42, 0.318716D+00 / 54,58,43, -.206891D+00 / 54,58,44, -.104751D+00 / 54,58,45, 0.108654D-02 / 54,58,46, -.355142D-02 / 54,58,48, 0.855941D-02 / 54,58,49, -.271477D-01 / 55,58, 1, -.252954D-01 / 55,58, 2, -.118598D-02 / 55,58, 3, -.633031D-01 / 55,58, 4, 0.651774D-01 / 55,58, 5, -.152219D+00 / 55,58, 6, 0.479310D-01 / 55,58, 7, -.542455D-01 / 55,58, 8, -.462386D-01 / 55,58, 9, 0.147286D-01 / 55,58,10, -.129769D-02 / 55,58,11, -.313415D-01 / 55,58,12, 0.100537D-01 / 55,58,13, -.254088D-01 / 55,58,14, -.128056D-01 / 55,58,15, -.289932D-01 / 55,58,16, 0.103013D+00 / 55,58,17, 0.628008D-01 / 55,58,18, 0.110188D+00 / 55,58,19, 0.468300D-01 / 55,58,20, -.959679D-01 / 55,58,21, -.212597D-01 / 55,58,22, 0.200852D+00 / 55,58,23, 0.785666D-01 / 55,58,24, -.213605D+00 / 55,58,25, 0.474172D-01 / 55,58,26, 0.203576D-01 / 55,58,27, 0.228890D-01 / 55,58,28, -.903748D-01 / 55,58,29, 0.310860D+00 / 55,58,30, 0.241859D-01 / 55,58,31, 0.387782D-01 / 55,58,32, -.396512D-01 / 55,58,33, -.621508D-01 / 55,58,34, -.129267D-01 / 55,58,35, -.713428D-01 / 55,58,36, -.325912D-01 / 55,58,37, -.997176D-01 / 55,58,38, -.571072D-01 / 55,58,39, -.121626D+00 / 55,58,40, 0.767792D-02 / 55,58,41, 0.583170D-01 / 55,58,42, 0.120356D-01 / 55,58,43, 0.625873D-02 / 55,58,44, 0.287386D+00 / 55,58,48, 0.356440D-02 / 55,58,49, -.332441D-02 / 55,58,50, 0.537812D-02 / 55,58,54, 0.165899D-02 / 56,58, 1, 0.142260D-01 / 56,58, 2, -.148746D-01 / 56,58, 3, -.333176D-01 / 56,58, 4, 0.250394D-01 / 56,58, 5, -.744475D-01 / 56,58, 6, 0.278886D-01 / 56,58, 7, -.568890D-01 / 56,58, 8, -.725097D-01 / 56,58,10, 0.167291D-01 / 56,58,11, 0.380610D-01 / 56,58,12, -.115721D-02 / 56,58,13, -.563095D-01 / 56,58,14, -.451197D-01 / 56,58,15, -.893191D-01 / 56,58,16, -.202000D-01 / 56,58,17, 0.443846D-01 / 56,58,18, -.100176D+00 / 56,58,19, 0.511627D-01 / 56,58,20, 0.232056D-01 / 56,58,21, -.559481D-01 / 56,58,22, -.139244D+00 / 56,58,23, 0.795742D-01 / 56,58,24, -.201355D+00 / 56,58,25, 0.197867D-01 / 56,58,26, -.604317D-02 / 56,58,27, -.208911D-01 / 56,58,28, 0.334066D+00 / 56,58,29, -.401948D+00 / 56,58,30, -.144142D-01 / 56,58,31, -.107839D-01 / 56,58,32, 0.444562D-01 / 56,58,33, 0.223749D+00 / 56,58,34, 0.100332D-01 / 56,58,35, 0.675398D-01 / 56,58,36, 0.112203D+00 / 56,58,37, 0.535926D-02 / 56,58,38, -.198663D-01 / 56,58,39, 0.185984D+00 / 56,58,40, -.176095D-01 / 56,58,41, -.882427D-01 / 56,58,42, -.639057D-01 / 56,58,43, -.703330D-01 / 56,58,44, 0.179345D+00 / 56,58,48, -.119676D-02 / 56,58,50, -.101412D-01 / 56,58,52, -.197867D-02 / 56,58,54, 0.172611D-02 / 57,58, 1, -.220864D-01 / 57,58, 2, -.348769D-02 / 57,58, 3, 0.884536D-02 / 57,58, 4, 0.139913D-01 / 57,58, 5, 0.287506D-01 / 57,58, 6, -.158931D-01 / 57,58, 7, 0.514964D-01 / 57,58, 8, 0.281687D-01 / 57,58, 9, -.371824D-02 / 57,58,10, 0.146769D-01 / 57,58,11, -.399101D-01 / 57,58,12, 0.235585D-01 / 57,58,13, 0.294108D-01 / 57,58,14, -.159774D-01 / 57,58,15, 0.215143D-01 / 57,58,16, -.896666D-01 / 57,58,17, 0.977708D-01 / 57,58,18, -.596763D-01 / 57,58,19, 0.124714D+00 / 57,58,20, -.348694D-01 / 57,58,21, 0.800957D-02 / 57,58,22, 0.160712D+00 / 57,58,23, -.145430D-01 / 57,58,24, 0.109886D+00 / 57,58,25, 0.160615D-01 / 57,58,26, -.212423D-01 / 57,58,27, 0.496221D-01 / 57,58,28, 0.421015D+00 / 57,58,29, 0.342060D+00 / 57,58,30, -.380612D-01 / 57,58,31, 0.114516D-01 / 57,58,32, 0.469978D-01 / 57,58,33, 0.252075D+00 / 57,58,34, -.998708D-01 / 57,58,35, -.861080D-01 / 57,58,36, 0.123205D+00 / 57,58,37, 0.594716D-01 / 57,58,38, -.235041D+00 / 57,58,39, 0.707139D-01 / 57,58,40, 0.477555D-01 / 57,58,41, 0.351707D-01 / 57,58,42, -.925540D-01 / 57,58,43, -.528368D-01 / 57,58,44, -.793458D-01 / 57,58,45, 0.135999D-02 / 57,58,47, -.305843D-02 / 57,58,48, 0.102773D-01 / 57,58,49, 0.664519D-02 / 57,58,50, -.138102D-02 / 57,58,52, -.232973D-02 / ***************** 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) -1.12555 0.12762 -0.63616 -0.10409 1.23262 -0.67923 Q( 2) 0.86647 -0.24281 0.58192 -0.45887 -1.20347 0.46422 Q( 3) -1.03752 0.12065 -0.58745 1.01043 0.20530 -0.27501 Q( 4) -1.05166 -0.60394 0.56747 -0.08647 0.09739 1.23756 Q( 5) -0.39938 -0.48997 0.60335 0.77115 -0.37803 0.17886 Q( 6) 1.72196 0.53138 2.67123 0.13122 0.28982 1.92147 Q( 7) -0.03645 -0.05488 0.15254 -1.34773 1.18795 -0.03566 Q( 8) -1.98311 0.89739 -0.79183 0.11269 -0.42337 -1.43179 Q( 9) 2.47314 -0.11031 3.09180 0.21466 -0.04538 2.39820 Q( 10) 0.88739 -0.65887 -0.51229 0.51959 0.03805 0.38663 Q( 11) -1.57559 0.28876 -0.48285 0.43768 -0.59063 -1.37210 Q( 12) 2.59648 0.65411 2.65846 -0.06358 -0.12364 1.00217 Q( 13) 2.67569 -1.02101 1.07313 0.56264 0.72284 3.24049 Q( 14) -0.02287 -0.11091 -0.09638 -1.52074 -1.14562 0.09354 Q( 15) 0.11642 -0.19173 0.35290 -0.17542 -0.60363 -1.00692 Q( 16) -1.34430 0.96167 0.28253 -0.23524 -0.36382 0.93558 Q( 17) 0.97163 1.38681 -1.25738 0.00234 -0.05115 0.22680 Q( 18) 0.67465 -1.05456 0.86749 0.11550 -0.12345 -1.55354 Q( 19) 0.74586 0.28975 0.76910 -0.04000 0.70096 -1.97174 Q( 20) 0.01805 -0.29920 -0.78606 -0.61049 -0.28911 1.29970 Q( 21) 0.58605 -0.26664 -1.40540 -0.01004 0.06688 0.69812 Q( 22) -0.36476 -0.33606 -0.98876 -0.66399 -1.54644 0.80089 Q( 23) -0.40560 -0.30825 0.41145 0.71836 -0.36579 0.00666 Q( 24) 2.44462 2.29823 -2.65777 -0.34685 -0.31432 0.43773 Q( 25) 1.18535 0.28430 -0.17402 0.63116 1.29204 -2.93959 Q( 26) -0.15613 -0.21787 -0.21701 0.06910 0.16431 -0.22281 Q( 27) -0.13614 -0.27943 -0.21319 -0.73107 -2.77212 0.43261 Q( 28) -1.82872 1.26468 0.82787 0.10672 0.10533 -1.80657 Q( 29) 1.44538 1.33827 -1.48956 0.98984 -0.33358 -0.14312 Q( 30) -2.18011 0.64752 -1.09256 -0.36066 -0.48824 1.13751 Q( 31) -0.14918 0.19489 -1.26930 0.10157 -0.15322 -1.47856 Q( 32) -1.44876 2.53858 2.32289 1.29667 3.00910 4.88438 Q( 33) 5.25225 1.55143 -0.78357 -0.14689 -0.05194 4.04367 Q( 34) -2.23090 0.28086 0.60593 -1.48502 0.01668 -0.85556 Q( 35) -6.46553 1.05185 0.97877 0.32311 -0.42708 -4.96781 Q( 36) -1.22608 -0.74943 1.02935 3.76428 -1.65475 0.20306 Q( 37) 0.67778 -0.94842 -0.53707 0.40310 0.61975 -0.96288 Q( 38) -0.87311 0.21708 2.82382 3.70098 -2.33977 -0.34837 Q( 39) 5.92159 1.95341 12.53338 -2.22577 -1.12987 4.85703 Q( 40) -9.07238 -1.30006 -5.37204 -1.02528 1.15482 -7.88895 Q( 41) 4.83912 -0.82740 -2.66782 0.63420 0.39367 7.19918 Q( 42) 7.23103 2.57756 3.30009 0.78778 -2.51828 -1.01627 Q( 43) 4.20345 2.78211 -1.99410 -0.93837 2.53474 0.18592 Q( 44) 9.68226 -0.99681 7.17690 -4.02588 -1.32682 3.82059 Q( 45) 2.89768 -0.52556 5.35432 6.16779 -3.25492 1.81313 Q( 46) -13.55637 -0.50733 -18.22215 0.24453 -1.83877 -12.88170 Q( 47) 4.85222 2.30264 -3.94590 7.71108 -3.28372 1.41530 Q( 48) -4.25952 -2.72504 -14.78514 -0.43369 -0.23255 -30.44047 Q( 49) 13.23381 -9.27848 -0.15391 -0.29324 1.72243 12.39112 Q( 50) 2.77198 0.34050 1.95509 3.56868 -5.66701 2.38273 Q( 51) -1.83521 5.64369 -5.90005 3.40442 0.33336 -2.22527 Q( 52) 0.75174 13.47311 0.84677 -3.40028 -1.62186 2.20462 Q( 53) 0.63669 2.73025 3.03699 0.63237 4.94507 -0.16625 Q( 54) 2.28965 -0.06193 -10.56824 3.87361 4.47355 -11.76202 Q( 55) 0.94064 -2.48833 -13.72677 -3.82264 -5.07881 -9.48944 Q( 56) -3.92465 -2.83220 4.48483 -4.10210 -5.25338 3.61630 Q( 57) 8.91282 5.09632 -14.68944 -3.16691 -0.69931 -4.90195 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00002 0.00001 0.00001 Q( 2) 0.00001 0.00001 0.00001 Q( 3) 0.00000 0.00000 0.00000 Q( 4) 0.00000 0.00001 0.00000 Q( 5) 0.00001 -0.00001 -0.00000 Q( 6) 0.00002 0.00000 0.00000 Q( 7) -0.00002 0.00005 0.00003 Q( 8) 0.00006 -0.00002 0.00001 Q( 9) -0.00000 0.00001 0.00001 Q( 10) -0.00004 0.00004 0.00002 Q( 11) -0.00001 0.00000 0.00000 Q( 12) -0.00001 0.00004 0.00002 Q( 13) 0.00002 -0.00002 -0.00000 Q( 14) -0.00007 0.00001 0.00000 Q( 15) -0.00001 -0.00001 -0.00001 Q( 16) -0.00001 -0.00000 -0.00002 Q( 17) -0.00003 -0.00002 -0.00000 Q( 18) -0.00000 -0.00000 -0.00002 Q( 19) -0.00001 -0.00001 -0.00000 Q( 20) -0.00002 -0.00000 -0.00000 Q( 21) 0.00009 -0.00000 0.00003 Q( 22) 0.00003 0.00002 0.00001 Q( 23) 0.00002 0.00002 0.00001 Q( 24) 0.00002 0.00001 0.00001 Q( 25) 0.00000 0.00001 0.00000 Q( 26) 0.00006 -0.00004 0.00001 Q( 27) 0.00005 -0.00003 -0.00002 Q( 28) 0.00004 0.00001 -0.00002 Q( 29) 0.00003 0.00002 0.00003 Q( 30) 0.00001 0.00000 -0.00000 Q( 31) 0.00003 -0.00003 -0.00001 Q( 32) 0.00004 0.00000 0.00001 Q( 33) 0.00012 -0.00008 -0.00002 Q( 34) 0.00007 -0.00002 -0.00001 Q( 35) 0.00010 -0.00005 0.00001 Q( 36) 0.00002 0.00003 0.00000 Q( 37) 0.00001 -0.00000 0.00001 Q( 38) 0.00005 0.00003 0.00001 Q( 39) 0.00002 0.00006 0.00002 Q( 40) 0.00005 0.00003 0.00002 Q( 41) -0.00001 0.00007 0.00004 Q( 42) 0.00001 0.00009 0.00006 Q( 43) 0.00008 0.00005 0.00005 Q( 44) 0.00004 0.00003 0.00002 Q( 45) 0.00003 0.00007 0.00004 Q( 46) 0.00003 0.00006 0.00005 Q( 47) 0.00001 0.00001 0.00000 Q( 48) 0.00000 0.00004 0.00002 Q( 49) -0.00004 -0.00000 -0.00000 Q( 50) 0.00011 -0.00006 -0.00001 Q( 51) 0.00003 0.00003 0.00001 Q( 52) -0.00011 0.00007 0.00002 Q( 53) 0.00003 -0.00001 -0.00000 Q( 54) -0.00009 0.00005 0.00003 Q( 55) -0.00002 -0.00002 0.00000 Q( 56) -0.00001 0.00001 -0.00003 Q( 57) -0.00006 -0.00006 -0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 0.45095 0.28033 0.25640 Q( 2) 0.35779 0.22987 0.19009 Q( 3) 0.12023 0.08823 0.08930 Q( 4) 0.10351 0.20191 0.05461 Q( 5) 0.38974 -0.15011 -0.00887 Q( 6) 0.45011 0.02944 0.07442 Q( 7) -0.48676 1.54421 0.89326 Q( 8) 1.73701 -0.72953 0.15330 Q( 9) -0.03837 0.33687 0.15067 Q( 10) -1.16062 1.11605 0.59667 Q( 11) -0.30431 0.14787 0.07643 Q( 12) -0.20012 1.33393 0.73179 Q( 13) 0.67252 -0.54661 -0.08175 Q( 14) -2.19875 0.26539 0.13280 Q( 15) -0.40123 -0.22087 -0.20186 Q( 16) -0.21562 -0.09788 -0.49474 Q( 17) -0.75109 -0.54371 -0.08175 Q( 18) -0.14749 -0.07387 -0.45852 Q( 19) -0.21498 -0.36512 -0.11168 Q( 20) -0.59780 -0.02438 -0.03069 Q( 21) 2.76382 -0.06985 0.85536 Q( 22) 0.83525 0.46061 0.15389 Q( 23) 0.62831 0.59683 0.29704 Q( 24) 0.71841 0.27164 0.17625 Q( 25) 0.14554 0.44428 0.14958 Q( 26) 1.76085 -1.09210 0.17461 Q( 27) 1.47329 -0.91606 -0.45602 Q( 28) 1.16713 0.32729 -0.52300 Q( 29) 0.99745 0.54283 0.75125 Q( 30) 0.36712 0.09791 -0.13887 Q( 31) 0.92558 -0.96049 -0.24989 Q( 32) 1.14349 0.06373 0.28828 Q( 33) 3.58694 -2.31246 -0.52709 Q( 34) 1.96292 -0.72489 -0.41120 Q( 35) 2.95804 -1.54011 0.15129 Q( 36) 0.69000 0.79451 0.12484 Q( 37) 0.35072 -0.10471 0.32599 Q( 38) 1.56956 0.94525 0.34886 Q( 39) 0.53122 1.72889 0.55216 Q( 40) 1.57607 0.81590 0.56511 Q( 41) -0.25921 2.03133 1.26288 Q( 42) 0.38821 2.64761 1.86076 Q( 43) 2.35105 1.64047 1.48531 Q( 44) 1.16212 0.81271 0.56170 Q( 45) 0.92589 2.22793 1.32862 Q( 46) 0.76794 1.70634 1.44606 Q( 47) 0.16952 0.37811 0.08635 Q( 48) 0.01059 1.33002 0.46439 Q( 49) -1.13517 -0.04003 -0.02021 Q( 50) 3.41448 -1.67984 -0.22498 Q( 51) 0.92826 0.90829 0.44653 Q( 52) -3.18579 2.11281 0.49271 Q( 53) 0.83171 -0.24333 -0.05493 Q( 54) -2.64145 1.38574 0.89965 Q( 55) -0.61971 -0.57110 0.08472 Q( 56) -0.33691 0.42835 -0.76449 Q( 57) -1.75386 -1.92085 -0.48274 ================================================== 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 -0.1626393380D-06 -0.4875804691D-02 TauP bbaa 0.2981669867D-07 0.8938821383D-03 TauP bbbb -0.7810127666D-07 -0.2341417370D-02 TauP ccaa -0.6249046238D-08 -0.1873416932D-03 TauP ccbb -0.3815122776D-07 -0.1143745034D-02 TauP cccc -0.1296259108D-07 -0.3886087043D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5398445292 | [2B-A-C]/[A-C] Delta : 0.2300777354 | [B-C]/[A-C] Sigma : 7.6926970747 | [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 : 0.1138298347D-07 0.3412532593D-03 DELTA K : 0.5977990760D-07 0.1792156544D-02 DELTA JK : -0.3050305657D-07 -0.9144586306D-03 delta J : 0.4071167848D-08 0.1220505416D-03 delta K : -0.1482193920D-08 -0.4443505586D-04 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 0.070074872 0.070074868 2100.79171 b 0.044858270 0.044858286 1344.81757 c 0.037322731 0.037322719 1118.90697 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1092168934D-07 0.3274240091D-03 DJK -0.2773529178D-07 -0.8314831296D-03 DK 0.5747343694D-07 0.1723010293D-02 dJ 0.4071167848D-08 0.1220505416D-03 R5 0.4289692981D-08 0.1286017603D-03 R6 -0.2306470661D-09 -0.6914625087D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1147932120D-07 0.3441413918D-03 D JK : -0.3108108294D-07 -0.9317874252D-03 D K : 0.6026159624D-07 0.1806597206D-02 d 1 : -0.4071167848D-08 -0.1220505416D-03 d 2 : 0.4816886412D-10 0.1444066217D-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 0.070074872 0.070074868 2100.79169 b 0.044858270 0.044858289 1344.81767 c 0.037322731 0.037322716 1118.90688 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1952531916D-07 0.5853543426D-03 DJK -0.5395898766D-07 -0.1617649754D-02 DK 0.7509350300D-07 0.2251246584D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1092168934D-07 0.3274240091D-03 DJK -0.2773529178D-07 -0.8314831296D-03 DK 0.5747343694D-07 0.1723010293D-02 dJ 0.4071167848D-08 0.1220505416D-03 R5 0.4289692981D-08 0.1286017603D-03 R6 -0.2306470661D-09 -0.6914625087D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.0700749 A00= 0.0696624 A0= 0.0696623 Be= 0.0448583 B00= 0.0446023 B0= 0.0446024 Ce= 0.0373227 C00= 0.0370991 C0= 0.0370991 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 2100.792 A00= 2088.425 A0= 2088.425 Be= 1344.817 B00= 1337.144 B0= 1337.145 Ce= 1118.907 C00= 1112.202 C0= 1112.202 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.1262453328D-12 0.3784739863D-02 Phi aab -0.4843891262D-13 -0.1452162068D-02 Phi aac -0.5592474156D-13 -0.1676581573D-02 Phi abb 0.2546256490D-13 0.7633484918D-03 Phi abc 0.1012362263D-12 0.3034985712D-02 Phi acc -0.5112493735D-14 -0.1532687063D-03 Phi bbb 0.3172121373D-13 0.9509780636D-03 Phi bbc 0.1483841658D-13 0.4448445380D-03 Phi bcc 0.7622029306D-14 0.2285026901D-03 Phi ccc 0.4957969252D-15 0.1486361789D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.5398445292 | [2B-A-C]/[A-C] Delta : 0.2300777354 | [B-C]/[A-C] Sigma : 7.6926970747 | [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 : 0.1610850533D-13 0.4829208408D-03 Phi K : 0.2593258233D-12 0.7774392600D-02 Phi JK : -0.1701590820D-13 -0.5101240943D-03 Phi KJ : -0.1321730877D-12 -0.3962449483D-02 phi j : 0.7806354202D-14 0.2340286114D-03 phi k : 0.4815467304D-13 0.1443640779D-02 phi jk : 0.2496413262D-13 0.7484058679D-03 rho : 0.2788159302D-09 mu : 0.3371154387D-14 nu : -0.1766634716D-15 lambda : -0.1865684448D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.1474105602D-13 0.4419257416D-03 H K : 0.2347071446D-12 0.7036343180D-02 H JK : -0.1936207460D-13 -0.5804603937D-03 H KJ : -0.1038407933D-12 -0.3113068665D-02 h 1 : 0.7720632639D-14 0.2314587436D-03 h 2 : 0.6837246574D-15 0.2049754956D-04 h 3 : 0.8572156361D-16 0.2569867826D-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 0.019524 0.019524 0.103600 2 0.019530 0.019530 0.103669 3 0.019542 0.019542 0.103798 4 0.019568 0.019568 0.104069 5 0.019684 0.019684 0.105305 6 0.019717 0.019717 0.105663 7 0.019782 0.019782 0.106365 8 0.019884 0.019884 0.107454 9 0.019919 0.019919 0.107836 10 0.019938 0.019938 0.108039 11 0.019972 0.019972 0.108411 12 0.019985 0.019985 0.108552 13 0.020015 0.020015 0.108885 14 0.039855 0.039909 0.431715 15 0.039958 0.040014 0.433963 16 0.040051 0.040108 0.435985 17 0.040216 0.040274 0.439569 18 0.041319 0.041392 0.464022 19 0.041407 0.041482 0.466007 20 0.041509 0.041585 0.468293 21 0.042457 0.042548 0.489936 22 0.044558 0.044690 0.539624 23 0.044745 0.044881 0.544167 24 0.046733 0.046920 0.593598 25 0.046897 0.047089 0.597756 26 0.047187 0.047387 0.605165 27 0.047659 0.047874 0.617342 28 0.049118 0.049384 0.655715 29 0.050922 0.051262 0.704767 30 0.054467 0.054995 0.806313 31 0.057172 0.057886 0.888381 32 0.058787 0.059632 0.939274 33 0.058951 0.059811 0.944541 34 0.061326 0.062410 1.022175 35 0.061454 0.062551 1.026436 36 0.063150 0.064432 1.083870 37 0.064688 0.066155 1.137327 38 0.069575 0.071747 1.315670 39 0.070714 0.073078 1.359086 40 0.071052 0.073475 1.372127 41 0.076329 0.079801 1.583497 42 0.081134 0.085784 1.789135 43 0.084774 0.090467 1.953254 44 0.085069 0.090853 1.966892 45 0.092925 0.101456 2.346958 46 0.101319 0.113535 2.790088 47 0.120752 0.144694 3.963017 48 0.149862 0.200251 6.104050 49 0.182356 0.275423 9.038058 50 0.212312 0.357302 12.251380 51 0.227925 0.404807 14.119507 52 0.239175 0.441096 15.547748 53 0.289247 0.623614 22.739238 54 0.406315 1.184595 44.870584 55 0.419160 1.257618 47.752442 56 0.866749 5.220389 204.184813 57 0.997669 6.900869 270.526623 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.001978 0.006793 2 0.001127 -0.009535 3 -0.000161 0.015288 4 0.004320 0.029608 5 0.000431 -0.003455 6 0.007841 -0.023509 7 -0.000173 -0.000797 8 0.000005 0.030423 9 -0.024127 -0.164859 10 0.007174 0.027730 11 -0.004675 0.015154 12 -0.003597 -0.090325 13 0.012596 -0.027512 14 0.000185 0.001834 15 0.005794 0.016695 16 0.000554 -0.010608 17 0.000645 -0.000130 18 -0.003458 0.000788 19 0.002016 0.008842 20 -0.002810 -0.007668 21 0.018712 0.051549 22 -0.002968 -0.008447 23 0.000144 0.000210 24 0.000254 -0.006920 25 -0.001791 0.010775 26 0.001352 0.035594 27 -0.000159 0.001319 28 -0.004357 0.019012 29 -0.000901 -0.000609 30 0.000836 -0.004752 31 0.001667 0.042308 32 0.006277 -0.055621 33 0.000714 -0.123581 34 -0.004186 0.016372 35 -0.017090 0.074134 36 -0.000699 0.001247 37 0.000170 0.012586 38 0.008072 -0.009419 39 0.050982 -0.035760 40 -0.033749 0.027265 41 0.007847 -0.022645 42 0.005935 0.007651 43 -0.002911 0.001684 44 0.022133 -0.002467 45 0.011486 -0.001876 46 -0.048864 -0.002678 47 0.003046 -0.004182 48 -0.047091 0.034592 49 0.038464 0.046154 50 0.038393 0.069763 51 -0.043160 -0.082195 52 0.032909 0.058210 53 0.046075 0.084739 54 -0.059183 -0.092396 55 -0.031485 -0.041261 56 0.077680 0.163427 57 0.018441 -0.005735 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051271 0.082339 Y(1) (Angs) 0.061585 0.120151 Z(1) (Angs) 0.042825 0.048924 X(2) (Angs) 0.029685 0.036045 Y(2) (Angs) 0.037424 0.072843 Z(2) (Angs) 0.035064 0.052707 X(3) (Angs) 0.053091 0.083261 Y(3) (Angs) 0.058428 0.107854 Z(3) (Angs) 0.044010 0.055361 X(4) (Angs) 0.064057 0.137760 Y(4) (Angs) 0.057679 0.120795 Z(4) (Angs) 0.038819 0.055412 X(5) (Angs) 0.047440 0.069876 Y(5) (Angs) 0.067329 0.149507 Z(5) (Angs) 0.039418 0.051540 X(6) (Angs) 0.128879 0.187754 Y(6) (Angs) 0.156852 0.278585 Z(6) (Angs) 0.109312 0.116451 X(7) (Angs) 0.134239 0.179490 Y(7) (Angs) 0.128773 0.244913 Z(7) (Angs) 0.139067 0.179843 X(8) (Angs) 0.169265 0.320179 Y(8) (Angs) 0.093027 0.106715 Z(8) (Angs) 0.137107 0.180642 X(9) (Angs) 0.113450 0.180332 Y(9) (Angs) 0.172504 0.309924 Z(9) (Angs) 0.110227 0.117277 X(10) (Angs) 0.143200 0.214426 Y(10) (Angs) 0.125491 0.176396 Z(10) (Angs) 0.143409 0.185780 X(11) (Angs) 0.134961 0.169732 Y(11) (Angs) 0.149291 0.248495 Z(11) (Angs) 0.131385 0.177421 X(12) (Angs) 0.058267 0.104733 Y(12) (Angs) 0.042500 0.072763 Z(12) (Angs) 0.046775 0.075779 X(13) (Angs) 0.047962 0.066577 Y(13) (Angs) 0.042184 0.059243 Z(13) (Angs) 0.066503 0.132601 X(14) (Angs) 0.081700 0.179538 Y(14) (Angs) 0.044749 0.072149 Z(14) (Angs) 0.076265 0.182536 X(15) (Angs) 0.200988 0.354627 Y(15) (Angs) 0.149034 0.253436 Z(15) (Angs) 0.172495 0.366623 X(16) (Angs) 0.118779 0.218351 Y(16) (Angs) 0.136984 0.196907 Z(16) (Angs) 0.200423 0.302348 X(17) (Angs) 0.203720 0.354760 Y(17) (Angs) 0.137117 0.212168 Z(17) (Angs) 0.177801 0.381722 X(18) (Angs) 0.143216 0.190652 Y(18) (Angs) 0.137465 0.222123 Z(18) (Angs) 0.159872 0.307076 X(19) (Angs) 0.138282 0.176420 Y(19) (Angs) 0.145745 0.239018 Z(19) (Angs) 0.155333 0.293872 X(20) (Angs) 0.142003 0.199149 Y(20) (Angs) 0.146111 0.235882 Z(20) (Angs) 0.124975 0.155906 X(21) (Angs) 0.133365 0.174742 Y(21) (Angs) 0.135384 0.235848 Z(21) (Angs) 0.148936 0.203412 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.828954 0.833376 0.840413 Y(1) (Angs) -0.026187 -0.020920 -0.017701 Z(1) (Angs) 1.400678 1.405750 1.403124 X(2) (Angs) -0.306418 -0.306078 -0.303636 Y(2) (Angs) 0.445891 0.448131 0.446521 Z(2) (Angs) -0.028091 -0.026340 -0.024546 X(3) (Angs) 0.774334 0.772410 0.771626 Y(3) (Angs) -0.273811 -0.277143 -0.282900 Z(3) (Angs) -1.398936 -1.401737 -1.397108 X(4) (Angs) 1.863632 1.869739 1.866270 Y(4) (Angs) -1.069430 -1.073030 -1.061764 Z(4) (Angs) -0.635431 -0.638799 -0.639129 X(5) (Angs) 2.168459 2.176553 2.168650 Y(5) (Angs) -0.354365 -0.357128 -0.356935 Z(5) (Angs) 0.696714 0.700437 0.700761 X(6) (Angs) 2.825944 2.833560 2.814459 Y(6) (Angs) -0.959147 -0.966726 -0.964527 Z(6) (Angs) 1.327134 1.333915 1.331424 X(7) (Angs) 2.704211 2.720399 2.709852 Y(7) (Angs) 0.577849 0.575071 0.560244 Z(7) (Angs) 0.487577 0.491976 0.497829 X(8) (Angs) 1.491961 1.502361 1.515317 Y(8) (Angs) -2.077123 -2.086511 -2.065231 Z(8) (Angs) -0.418744 -0.423067 -0.429394 X(9) (Angs) 2.770653 2.778991 2.763778 Y(9) (Angs) -1.194006 -1.195203 -1.172644 Z(9) (Angs) -1.232928 -1.240255 -1.238848 X(10) (Angs) 1.225649 1.219273 1.207936 Y(10) (Angs) 0.555921 0.551389 0.526927 Z(10) (Angs) -1.952976 -1.963586 -1.965264 X(11) (Angs) 0.245631 0.237418 0.242993 Y(11) (Angs) -0.889743 -0.895361 -0.905397 Z(11) (Angs) -2.128870 -2.127206 -2.105009 X(12) (Angs) -0.368165 -0.371873 -0.372947 Y(12) (Angs) 2.067185 2.071088 2.064819 Z(12) (Angs) -0.177945 -0.180052 -0.181286 X(13) (Angs) -2.090389 -2.094025 -2.086815 Y(13) (Angs) -0.127291 -0.128108 -0.141028 Z(13) (Angs) 0.063116 0.066977 0.070870 X(14) (Angs) -2.285604 -2.293691 -2.299615 Y(14) (Angs) -1.649603 -1.653360 -1.637821 Z(14) (Angs) 0.154925 0.148349 0.141190 X(15) (Angs) -1.820554 -1.838018 -1.868332 Y(15) (Angs) -2.063967 -2.075320 -2.048413 Z(15) (Angs) 1.052832 1.036784 0.984034 X(16) (Angs) -3.345727 -3.346767 -3.321024 Y(16) (Angs) -1.911882 -1.921767 -1.920212 Z(16) (Angs) 0.189616 0.176802 0.164465 X(17) (Angs) -1.852555 -1.861665 -1.885021 Y(17) (Angs) -2.165643 -2.164034 -2.121672 Z(17) (Angs) -0.705818 -0.704823 -0.670378 X(18) (Angs) -2.558957 -2.560257 -2.541626 Y(18) (Angs) 0.365060 0.360434 0.326173 Z(18) (Angs) 0.922440 0.929076 0.914116 X(19) (Angs) -2.608300 -2.612581 -2.597001 Y(19) (Angs) 0.265190 0.272728 0.250779 Z(19) (Angs) -0.819068 -0.810588 -0.779853 X(20) (Angs) 0.930859 0.935771 0.949034 Y(20) (Angs) 0.751344 0.761546 0.757127 Z(20) (Angs) 2.160050 2.161800 2.148313 X(21) (Angs) 0.442199 0.443752 0.459961 Y(21) (Angs) -0.917873 -0.908850 -0.890269 Z(21) (Angs) 1.906389 1.918943 1.916923 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.885023 0.000000 3 C 2.811075 1.888177 0.000000 4 C 2.510907 2.715543 1.550006 0.000000 5 C 1.548399 2.700143 2.518297 1.542352 0.000000 6 H 2.205400 3.690862 3.479977 2.188577 1.093379 7 H 2.171452 3.057322 2.829961 2.163620 1.095350 8 H 2.820676 3.122880 2.174327 1.095691 2.160970 9 H 3.474173 3.689073 2.204451 1.093256 2.188870 10 H 3.426838 2.462624 1.095035 2.187399 2.956073 11 H 3.680178 2.549892 1.091652 2.209202 3.459454 12 F 2.882249 1.629375 2.876871 3.876670 3.614332 13 C 3.212765 1.876008 3.219581 4.124303 4.311704 14 C 3.726641 2.888211 3.697365 4.263498 4.670102 15 H 3.360571 3.124162 3.993653 4.172836 4.354513 16 H 4.738194 3.852776 4.709743 5.341146 5.752326 17 H 4.025554 3.109656 3.310587 3.875136 4.627783 18 H 3.443796 2.446216 4.111906 4.903469 4.787169 19 H 4.102060 2.440688 3.474045 4.670450 5.049641 20 H 1.091598 2.532216 3.706996 3.464101 2.212600 21 H 1.095639 2.482437 3.383829 2.916211 2.181933 6 7 8 9 10 6 H 0.000000 7 H 1.755572 0.000000 8 H 2.465252 3.056117 0.000000 9 H 2.571406 2.470632 1.754379 0.000000 10 H 3.951645 2.853582 3.059038 2.442898 0.000000 11 H 4.313560 3.878691 2.426468 2.696484 1.755368 12 F 4.650407 3.478583 4.548994 4.647638 2.823986 13 C 5.143933 4.864728 4.106978 5.142697 3.940496 14 C 5.289492 5.474528 3.844719 5.263025 4.651502 15 H 4.783912 5.269934 3.624702 5.201991 5.017773 16 H 6.347532 6.548992 4.878589 6.320528 5.619451 17 H 5.241839 5.451152 3.357981 4.753522 4.293908 18 H 5.560077 5.285388 4.916601 5.956596 4.756857 19 H 5.969605 5.479768 4.739075 5.588709 4.008670 20 H 2.685307 2.443777 3.868493 4.322213 4.128205 21 H 2.453463 3.060541 2.802160 3.918323 4.204826 11 12 13 14 15 11 H 0.000000 12 F 3.595314 0.000000 13 C 3.292890 2.799980 0.000000 14 C 3.492886 4.195460 1.537522 0.000000 15 H 3.971291 4.548699 2.191589 1.092797 0.000000 16 H 4.395224 4.983368 2.185553 1.092637 1.759097 17 H 2.838200 4.516514 2.191507 1.093026 1.761877 18 H 4.330212 2.984569 1.095629 2.173170 2.542127 19 H 3.345799 2.945579 1.095683 2.172378 3.090230 20 H 4.643010 2.980792 3.781147 4.486726 4.089277 21 H 4.040142 3.729840 3.230584 3.323246 2.676218 16 17 18 19 20 16 H 0.000000 17 H 1.759477 0.000000 18 H 2.518036 3.091065 0.000000 19 H 2.510156 2.548122 1.745067 0.000000 20 H 5.409674 4.946656 3.722863 4.651574 0.000000 21 H 4.275949 3.694110 3.408960 4.258321 1.757675 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.32 Si2-C1-C4= 74.7884 C1-C4-C3= 84.0637 Si2-C3-C4=103.9031 Si2-C1-C5=103.2697 C1-C5-C3= 83.8372 Si2-C3-C5= 74.0316 C1-C5-C4=108.6608 Si2-C5-C4= 74.0027 C3-C4-C5=109.0483 Si2-C1-H6=128.7601 C3-C1-H6= 86.9687 C1-H6-C4= 69.7006 Si2-C4-H6= 97.0478 C3-C4-H6=136.4567 C1-C5-H6=112.0431 Si2-C5-H6=150.4438 C3-C5-H6=146.1401 C4-C5-H6=111.1248 Si2-C1-H7= 97.5717 C3-C1-H7= 67.8208 Si2-C3-H7= 77.974 C1-H7-C4= 70.7894 Si2-C4-H7= 76.6753 C3-C4-H7= 97.9262 C1-C5-H7=109.2417 Si2-C5-H7= 98.327 C3-C5-H7= 94.8566 C4-C5-H7=109.0461 C1-H7-H6= 67.3717 C3-H7-H6= 95.8892 C4-H7-H6= 66.9581 H6-C5-H7=106.6615 Si2-C1-H8= 80.489 C1-C3-H8= 67.5225 Si2-C3-H8=100.2384 C1-C4-H8= 94.7017 Si2-C4-H8=101.4142 C3-C4-H8=109.3358 C1-C5-H8= 97.6329 Si2-C5-H8= 79.0927 C3-H8-C5= 71.0245 C5-C4-H8=108.8213 C1-H6-H8= 74.0667 C3-H8-H6= 96.9923 H6-C4-H8= 91.0402 H6-C5-H8= 92.5737 H7-C1-H8= 74.2187 H7-C3-H8= 73.9787 H7-C4-H8=136.8316 H7-C5-H8=137.1423 H7-H6-H8= 91.1939 C1-C3-H9= 86.7998 Si2-C3-H9=128.5188 C1-C4-H9=146.3466 Si2-C4-H9=148.0826 C3-C4-H9=111.8596 C1-C5-H9=136.0627 Si2-C5-H9= 97.424 C3-H9-C5= 69.9478 C5-C4-H9=111.1556 C1-H6-H9= 93.0018 C3-H9-H6= 93.2286 H6-C4-H9= 97.5295 H6-C5-H9= 97.5089 C1-H7-H9= 96.6936 C3-H9-H7= 74.2598 H7-C4-H9= 92.7571 H7-C5-H9= 91.3513 H6-H7-H9= 72.7396 C1-H8-H9= 96.0075 C3-H8-H9= 67.2854 H8-C4-H9=106.5417 C5-H8-H9= 67.0506 H6-H8-H9= 72.9018 H7-H9-H8= 91.0442 C1-Si2-H10=103.2338 C1-C3-H10=115.413 Si2-C3-H10=108.3259 C1-C4-H10= 93.4125 Si2-H10-C4= 71.1824 C4-C3-H10=110.3969 C1-C5-H10= 93.8038 C5-Si2-H10= 69.6859 C5-C3-H10=102.5397 C5-C4-H10=103.4968 H6-C4-H10=129.119 H6-C5-H10=151.5147 C1-H7-H10= 84.8384 Si2-H10-H7= 69.7687 H7-C3-H10= 80.1069 H7-C4-H10= 81.9651 C5-H7-H10= 84.4522 H6-H7-H10=115.9895 H8-C3-H10=136.0948 H8-C4-H10=134.7133 H8-C5-H10= 71.5162 Si2-H10-H9= 97.5313 H9-C3-H10= 88.9205 H9-C4-H10= 89.8542 C5-H9-H10= 79.1094 H6-H9-H10=103.9824 H7-H9-H10= 71.0055 H8-H9-H10= 92.0868 C1-Si2-H11=111.2772 C1-C3-H11=136.4719 Si2-C3-H11=115.043 C1-C4-H11=102.274 Si2-H11-C4= 69.1589 C4-C3-H11=112.3407 C5-Si2-H11= 82.3844 C5-C3-H11=143.7553 C5-C4-H11=133.7026 H6-C4-H11=157.5375 H7-C3-H11=161.0517 H7-C4-H11=124.9939 C1-H8-H11= 88.7432 Si2-H11-H8= 77.6944 H8-C3-H11= 89.6179 H8-C4-H11= 87.7109 C5-H8-H11= 97.7285 H6-H8-H11=123.7206 Si2-H11-H9= 89.3179 H9-C3-H11=104.6801 H9-C4-H11=104.326 C5-H9-H11= 89.542 H6-H9-H11=109.915 H7-H9-H11= 97.1967 H9-H8-H11= 78.5195 Si2-H10-H11= 72.1933 H10-C3-H11=106.7874 C4-H10-H11= 67.1225 C5-H10-H11= 90.8179 H7-H10-H11=112.4146 H8-H11-H10= 92.6149 H9-H10-H11= 78.0347 C1-Si2-F12=109.9822 C1-C3-F12= 60.8794 C3-Si2-F12=109.5234 C4-C1-F12= 91.6492 C4-Si2-F12=124.3998 C4-C3-F12=119.1909 C5-C1-F12=105.3215 C5-Si2-F12=110.7522 C5-C3-F12= 83.84 H6-C1-F12=131.6882 H7-C1-F12= 85.7758 H7-C3-F12= 75.1085 H8-C1-F12=105.8094 H8-C3-F12=127.9246 H9-C3-F12=131.8627 C1-F12-H10= 73.8096 H10-Si2-F12= 84.677 C3-H10-F12= 81.655 C4-H10-F12=100.5828 C5-H10-F12= 77.3726 H7-H10-F12= 75.5664 H9-H10-F12=123.7123 H11-Si2-F12=116.9772 H11-C3-F12=123.4063 H11-H10-F12=100.8725 C1-Si2-C13=117.3481 C3-Si2-C13=117.5898 C4-Si2-C13=126.8912 C5-Si2-C13=140.1749 H10-Si2-C13=130.0353 H11-Si2-C13= 94.9274 C1-F12-C13= 68.8434 F12-Si2-C13=105.8102 C3-F12-C13= 69.0871 H10-F12-C13= 88.9591 C1-Si2-C14=100.5453 C3-Si2-C14= 99.305 C4-Si2-C14= 99.0282 C5-Si2-C14=113.3317 H10-Si2-C14=120.5485 H11-Si2-C14= 79.6611 F12-Si2-C14=134.5711 Si2-C13-C14=115.2236 F12-C13-C14=149.2303 Si2-C13-H15=100.071 F12-C13-H15=130.9754 Si2-C14-H15= 92.0374 C13-C14-H15=111.7438 Si2-C13-H16=142.9865 F12-C13-H16=176.5962 Si2-C14-H16=147.2504 C13-C14-H16=111.2694 C13-H16-H15= 66.4842 H15-C14-H16=107.2049 Si2-H11-H17= 70.2656 C3-H11-H17=106.0469 C4-H11-H17= 99.5508 H8-H11-H17= 78.8348 H9-H11-H17=118.3554 H10-H11-H17=137.1149 Si2-C13-H17= 99.4345 H11-H17-C13= 80.6784 F12-C13-H17=129.1989 Si2-C14-H17= 91.2115 H11-H17-C14=118.3914 C13-C14-H17=111.7233 H11-H17-H15=117.4584 C13-H17-H15= 66.301 H15-C14-H17=107.423 H11-H17-H16=144.856 C13-H16-H17= 66.4758 H16-C14-H17=107.2221 H15-H16-H17= 60.0974 C1-Si2-H18=104.5857 C3-Si2-H18=142.8043 C4-Si2-H18=143.5445 C5-Si2-H18=136.8785 H10-Si2-H18=151.4105 H11-Si2-H18=120.1445 C1-F12-H18= 71.8641 F12-Si2-H18= 91.9324 C3-F12-H18= 89.0782 H10-F12-H18=109.9269 Si2-C13-H18=107.9099 F12-C13-H18= 88.7612 Si2-H18-C14= 77.1483 F12-H18-C14=107.8283 C14-C13-H18=110.1084 Si2-H18-H15= 77.5279 F12-H18-H15=110.526 H15-C13-H18= 95.4839 H15-C14-H18= 96.5954 Si2-H18-H16=101.8007 F12-H18-H16=129.6248 H16-C13-H18= 94.3525 H16-C14-H18= 95.1221 H15-H16-H18= 70.3947 H17-C13-H18=137.6956 H17-C14-H18=139.9642 H17-H15-H18= 89.9237 H17-H16-H18= 90.7658 C1-Si2-H19=142.6699 C3-Si2-H19=106.0407 C4-Si2-H19=129.7828 C5-Si2-H19=158.3565 H10-Si2-H19=109.6785 H11-Si2-H19= 84.1691 C1-F12-H19= 89.4706 F12-Si2-H19= 90.4655 C3-F12-H19= 73.2519 H10-F12-H19= 87.9956 Si2-C13-H19=107.512 F12-C13-H19= 86.5992 Si2-H19-C14= 77.2827 F12-H19-C14=109.1879 C14-C13-H19=110.0429 H15-C13-H19=137.5903 H15-C14-H19=139.9805 Si2-H19-H16=102.1841 F12-H19-H16=131.8007 H16-C13-H19= 93.8757 H16-C14-H19= 94.6857 H15-H16-H19= 91.0006 Si2-H19-H17= 77.0855 H11-H17-H19= 76.5923 F12-H19-H17=110.3878 H17-C13-H19= 95.8526 H17-C14-H19= 97.003 H15-H17-H19= 89.6962 H17-H16-H19= 70.8083 Si2-H19-H18= 69.248 F12-H19-H18= 74.1138 H18-C13-H19=105.5673 C14-H19-H18= 66.3471 H15-H18-H19= 90.2703 H16-H19-H18= 69.9354 H17-H19-H18= 90.1063 Si2-C1-H20=113.8987 C3-C1-H20=139.2332 C3-Si2-H20=113.1831 C4-C1-H20=145.2436 C4-Si2-H20= 82.5369 C5-C1-H20=112.7355 Si2-H20-C5= 68.9932 C3-C5-H20=102.9871 C4-C5-H20=133.8177 H6-C1-H20=103.8859 Si2-H20-H6= 89.9977 C4-H6-H20= 89.9964 H6-C5-H20=103.3818 H7-C1-H20= 90.7887 Si2-H20-H7= 75.7955 C3-H7-H20= 89.0103 C4-H7-H20= 97.3165 H7-C5-H20= 88.5418 H6-H7-H20= 77.5954 H8-C1-H20=160.8536 H8-C5-H20=124.3799 H8-H6-H20= 97.2763 H9-C5-H20=158.2205 H9-H6-H20=110.5981 H9-H7-H20=123.1628 H10-Si2-H20=111.4729 H10-C5-H20=105.1018 H10-H7-H20=102.1149 H11-Si2-H20=132.0148 F12-C1-H20= 84.402 F12-Si2-H20= 88.7372 C3-F12-H20= 78.4987 C5-H20-F12= 86.8826 H6-H20-F12=110.2096 H7-H20-F12= 79.093 H10-F12-H20= 90.6196 C13-Si2-H20=117.354 C13-F12-H20= 81.6365 C14-Si2-H20=111.5672 H18-Si2-H20= 96.7848 H18-F12-H20= 77.2294 H19-Si2-H20=138.5731 H19-F12-H20=103.4202 Si2-C1-H21=109.941 C3-C1-H21=112.404 C3-Si2-H21=100.5884 C4-C1-H21=100.4633 C4-Si2-H21= 68.0833 C3-C4-H21= 93.4466 C5-C1-H21=110.0431 Si2-H21-C5= 70.4079 C3-C5-H21= 91.8128 C4-C5-H21=101.6976 H6-C1-H21= 89.4696 Si2-H21-H6= 96.7914 C4-H6-H21= 77.6056 H6-C5-H21= 90.7586 H7-C1-H21=136.4959 H7-C4-H21= 72.3858 H7-C5-H21=135.4484 H7-H6-H21= 91.7655 C1-H21-H8= 79.7151 Si2-H21-H8= 72.1599 C3-H8-H21= 84.6815 C4-H8-H21= 84.8767 H8-C5-H21= 80.3639 H8-H6-H21= 69.4572 H9-C4-H21=152.4588 H9-C5-H21=127.3974 H9-H6-H21=102.4566 H9-H8-H21=116.7363 H10-Si2-H21=116.4898 H10-C4-H21=110.1345 H10-C5-H21=108.9134 H11-Si2-H21=106.7962 H11-C4-H21=103.1798 H11-H8-H21=100.9491 F12-C1-H21=134.2097 F12-Si2-H21=129.0308 C13-Si2-H21= 94.6481 C14-Si2-H21= 76.0361 C1-H21-H15=119.9853 Si2-H21-H15= 74.4399 C4-H21-H15= 96.423 C5-H21-H15=127.0641 H6-H21-H15=137.644 H8-H21-H15= 82.8155 C13-H15-H21= 82.5127 C14-H15-H21=117.3542 H16-H15-H21=148.4905 H17-H15-H21=111.0037 H18-Si2-H21= 87.5203 H18-H15-H21= 81.5325 H19-Si2-H21=119.7546 H20-C1-H21=106.9514 Si2-H21-H20= 71.0092 C4-H21-H20= 92.2714 C5-H21-H20= 67.3433 H6-H21-H20= 77.2871 H7-H20-H21= 92.0376 H8-H21-H20=114.1091 F12-H20-H21=100.6536 H15-H21-H20=133.4555 Dihedral angles: C4-C3-Si2-C1= 9.47 C5-C1-Si2-C3= 15.7 C4-C5-C1-Si2= -37.56 C3-C4-C5-C1= 48.17 C5-C4-C3-Si2= -33.05 H6-C1-Si2-C3= 4.48 C4-H6-C1-Si2= -12.25 C3-C4-H6-C1= 24.99 H6-C4-C3-Si2= -27.58 H6-C5-C1-Si2=-160.73 H6-C5-C3-C1= 121.1 H6-C5-C3-Si2= 132.93 H6-C5-C4-C1= 123.72 H6-C5-C4-Si2= 149.24 H6-C5-C4-C3= 171.89 H7-C1-Si2-C3= 44.06 C4-H7-C1-Si2= -65.15 C3-C4-H7-C1= 76.92 H7-C4-C3-Si2= -60.2 H7-C5-C1-Si2= 81.31 H7-C5-C3-C1=-108.87 H7-C5-C3-Si2= -97.04 H7-C5-C4-C1=-118.98 H7-C5-C4-Si2= -93.46 H7-C5-C4-C3= -70.81 H6-H7-C1-Si2=-137.46 H6-H7-C1-C3=-107.38 H6-H7-C3-Si2= 92.8 H6-H7-C4-C1= 72.87 H6-H7-C4-Si2= 112.79 H6-H7-C4-C3= 149.79 H7-C5-H6-C1= 119.49 H7-C5-H6-C4=-118.74 H8-C3-Si2-C1= 38.28 H8-C4-C1-Si2=-101.85 H8-C4-C3-C1= 92.91 H8-C4-C3-Si2= 85.82 H8-C5-C1-Si2= -64.81 C3-H8-C5-C1= 76.85 C5-H8-C3-Si2= -61.67 H8-C4-C5-C1= -71.02 H8-C4-C5-Si2= -96.54 H8-C4-C5-C3=-119.19 H8-H6-C1-Si2= -39.66 C3-H8-H6-C1= 50.95 H6-H8-C3-Si2= -65.89 H8-C4-H6-C1= -94.99 H8-C5-H6-C1= -99.3 H6-C5-H8-C3=-170.5 H8-C4-C5-H6= 52.7 H8-C3-C1-H7= 89.39 H8-C4-H7-C1= -52.65 H8-C4-H7-C3=-129.57 H8-C5-H7-C1= 125.66 H7-C5-H8-C3= -52.44 H8-C4-C5-H7= 170. H8-H6-H7-C1= 71.84 H7-H6-H8-C3= -12.95 H8-C4-H7-H6= 20.22 H8-C5-H7-H6=-113.05 H9-C3-Si2-C1= -4.14 H9-C4-C1-Si2= 128.43 H9-C4-C3-C1=-149.32 H9-C4-C3-Si2=-156.41 H9-C5-C1-Si2= -32.16 C3-H9-C5-C1= 25. C5-H9-C3-Si2= -6.55 H9-C4-C5-C1= 171.95 H9-C4-C5-Si2= 146.43 H9-C4-C5-C3= 123.78 H9-H6-C1-Si2= -3.22 C3-H9-H6-C1= 0.28 H6-H9-C3-Si2= 2.54 H9-C4-H6-C1= 158.17 H9-C5-H6-C1=-146.82 H6-C5-H9-C3= 158.03 H9-C4-C5-H6= -64.33 H9-H7-C1-Si2= -69.34 C3-H9-H7-C1= 50.92 H7-H9-C3-Si2= -33.85 H9-C4-H7-C1=-170.55 H9-C4-H7-C3= 112.52 H9-C5-H7-C1= 140.46 H7-C5-H9-C3= -94.97 H9-C4-C5-H7= 52.97 H9-H7-H6-C1=-105.17 H6-H7-H9-C3= 114.68 H9-C4-H7-H6= -97.68 H9-C5-H7-H6= -98.25 H9-H8-C1-Si2= 88.74 H9-H8-C3-C1=-107.48 H9-H8-C3-Si2=-134.03 H9-C4-H8-C1= 153.6 H9-C4-H8-C3=-121.05 H9-H8-C5-C1= 149.53 H9-H8-C5-Si2= 110.76 H9-H8-C5-C3= 72.67 H9-C4-H8-C5= 119.93 H9-H8-H6-C1= 114.55 H9-C4-H8-H6= 98.17 H9-H8-C5-H6= -97.82 H8-H9-H7-C1= -13.21 H7-H9-H8-C3= 72.15 H9-H8-C5-H7= 20.24 H9-H8-H6-H7= 50.64 H10-C3-Si2-C1=-107.93 C4-H10-Si2-C1= 36.1 H10-C3-C4-C1= 108.86 H10-C3-C4-Si2= 115.95 H10-Si2-C1-C5= -8.67 H10-C3-C5-C1= 117.58 H10-C3-C5-Si2= 105.75 H10-C4-C5-C1= 76.78 C5-C4-H10-Si2= -60.29 H10-C3-C4-C5= 82.9 H10-Si2-C1-H6= -19.88 H10-C3-C1-H6= -87.02 H10-C4-H6-C1= 62.19 H6-C4-H10-Si2= -72.44 H10-C3-C4-H6= 88.37 H10-C5-H6-C1=-153.67 H10-Si2-C5-H6=-150.66 H10-C3-C5-H6=-121.32 H10-C4-C5-H6=-159.5 H10-Si2-C1-H7= 19.69 H10-C3-C1-H7= -42.42 H10-C4-H7-C1= 99.98 H7-C4-H10-Si2= -79.23 H10-C3-C4-H7= 55.75 H10-H7-C5-C1= -88.42 H10-Si2-C5-H7= 61.6 H10-C3-C5-H7= 8.7 H10-C4-C5-H7= -42.2 H10-H7-H6-C1= -71.84 H6-H7-H10-Si2= 75. H10-C3-H7-H6=-155.88 H10-C4-H7-H6= 172.85 H10-H7-C5-H6= 150.29 H10-Si2-C1-H8= -52.83 H10-C3-H8-C1= 103.88 H10-C4-H8-C1= -99.52 H8-C4-H10-Si2= 74.5 H10-C3-C4-H8=-158.23 H10-C5-H8-C1= -91.48 H10-Si2-C5-H8= -74.97 H10-C3-H8-C5= 68.75 H10-C4-H8-C5=-133.19 H10-C3-H8-H6= 64.53 H10-C4-H8-H6=-154.95 H10-C5-H8-H6= 155.88 H10-H7-C1-H8= 61.32 H10-H7-C5-H8= 37.24 H10-H7-H6-H8= 0. H9-H10-Si2-C1= 32.52 H9-C4-H10-Si2=-172.04 H10-C3-C4-H9= -40.46 H10-H9-C5-C1= 50.99 C5-H9-H10-Si2= -32.8 H10-C3-H9-C5= 106.22 H10-C4-H9-C5= 104.43 H10-H9-H6-C1= 24.96 H6-H9-H10-Si2= -34.54 H10-C3-H9-H6= 115.31 H10-C4-H9-H6= 129.5 H10-H9-C5-H6=-175.98 H10-H9-H7-C1= 78.64 H7-H9-H10-Si2= -58.75 H10-C3-H9-H7= 78.91 H10-C4-H9-H7= 81.95 H10-H9-C5-H7= -68.98 H10-H9-H7-H6= 142.4 H10-H9-H8-C1= -60.91 H8-H9-H10-Si2= 31.64 H10-C3-H8-H9= -3.61 H10-C4-H9-H8=-137.15 H10-H9-H8-C5= -77.02 H10-H9-H8-H6=-104.36 H11-C3-Si2-C1= 132.7 H11-C4-C1-Si2= -13.17 H11-C3-C4-C1=-132.07 H11-C3-C4-Si2=-124.97 H11-Si2-C1-C5= 33.51 H11-C3-C5-C1= -98.92 H11-C3-C5-Si2=-110.75 H11-C4-C5-C1= 34.49 C5-C4-H11-Si2= -9.77 H11-C3-C4-C5=-158.02 H11-Si2-C1-H6= 22.3 H11-C3-C1-H6= 108.3 H11-C4-H6-C1= -8.47 H6-C4-H11-Si2= 17.15 H11-C3-C4-H6=-152.55 H11-Si2-C5-H6=-110.4 H11-C3-C5-H6= 22.18 H11-C4-C5-H6= 158.21 H11-Si2-C1-H7= 61.87 H11-C3-C1-H7= 152.9 H11-C4-H7-C1= 79.81 H7-C4-H11-Si2= -45.33 H11-C3-C4-H7= 174.83 H11-Si2-C5-H7= 101.87 H11-C3-C5-H7= 152.2 H11-C4-C5-H7= -84.5 H11-C3-H7-H6= -42.62 H11-C4-H7-H6= 152.68 H8-H11-Si2-C1= 12.52 H11-C3-H8-C1=-141.95 H11-C4-H8-C1=-102.13 H8-C4-H11-Si2= 104.33 H11-C3-C4-H8= -39.15 H11-H8-C5-C1= 75.52 C5-H8-H11-Si2= -39.56 H11-C3-H8-C5=-177.07 H11-C4-H8-C5=-135.8 H11-H8-H6-C1= 51.65 H6-H8-H11-Si2= -43.9 H11-C3-H8-H6= 178.7 H11-C4-H8-H6=-157.56 H11-H8-C5-H6=-171.83 H11-H8-C1-H7= -90.31 H11-H8-C5-H7= -53.77 H11-H8-H6-H7= -12.25 H9-H11-Si2-C1= -25.67 H9-C4-H11-Si2=-149.18 H11-C3-C4-H9= 78.62 H11-H9-C5-C1= 12.58 C5-H9-H11-Si2= 9.25 H11-C3-H9-C5=-146.7 H11-C4-H9-C5= 149.71 H11-H9-H6-C1= -16.03 H6-H9-H11-Si2= 23.92 H11-C3-H9-H6=-137.61 H11-C4-H9-H6= 174.77 H11-H9-C5-H6= 145.61 H11-H9-H7-C1= 48.56 H7-H9-H11-Si2= -15.98 H11-C3-H9-H7=-174.01 H11-C4-H9-H7= 127.22 H11-H9-C5-H7=-107.39 H11-H9-H7-H6= 112.32 H9-H8-H11-Si2=-104.15 H11-C3-H8-H9= 110.57 H11-C4-H9-H8= -91.88 H11-H8-H9-C5= 103.59 H11-H8-H9-H6= 130.93 H11-H8-H9-H7= 97.6 H11-H10-Si2-C1= 107.32 H11-C3-H10-Si2= 124.45 H11-H10-C4-C1=-103.62 H11-H10-C4-Si2= -78.06 H11-C3-H10-C4=-122.4 H11-H10-C5-C1= -74.67 H11-H10-Si2-C5= 102.18 H11-C3-H10-C5=-158.45 H11-H10-C4-C5=-138.35 H11-H10-C4-H6=-150.5 H11-H10-C5-H6= 81. H11-H10-H7-C1= -46.41 H11-C3-H10-H7=-161.84 H11-H10-C4-H7=-157.3 H11-H10-H7-C5= -3.9 H11-H10-H7-H6= 15.31 H10-H11-H8-C1= 57.87 H8-H11-H10-Si2= -75.43 H11-H10-C4-H8= -3.56 H10-H11-H8-C5= 26.07 H10-H11-H8-H6= 21.72 H8-H11-H10-H7= -17.12 H11-C3-H10-H9=-105.01 H11-H10-C4-H9= 109.9 H11-H10-H9-C5=-102.72 H11-H10-H9-H6=-104.46 H11-H10-H9-H7=-128.67 H10-H11-H8-H9= -38.52 F12-Si2-C3-C1= 113.83 F12-Si2-C1-C4=-119.32 F12-C3-C4-C1= 23.64 F12-Si2-C3-C4= 123.31 F12-Si2-C1-C5= -97.75 F12-C3-C5-C1= 43.21 F12-Si2-C3-C5= 104.13 F12-C1-C5-C4= -70.64 F12-Si2-C5-C4=-121.68 F12-C3-C4-C5= -2.32 F12-Si2-C1-H6=-108.97 F12-C3-C1-H6=-142.52 F12-C1-H6-C4= -54.53 F12-Si2-C4-H6= 88.58 F12-C3-C4-H6= 3.15 F12-C1-C5-H6= 166.19 F12-Si2-C5-H6= 133.58 F12-C3-C5-H6= 164.31 F12-Si2-C1-H7= -69.4 F12-C3-C1-H7= -97.91 F12-Si2-C3-H7= 81.1 F12-C1-H7-C4= -95.06 F12-Si2-C4-H7= 45.28 F12-C3-C4-H7= -29.47 F12-C1-C5-H7= 48.23 F12-Si2-C5-H7= -14.15 F12-C3-C5-H7= -65.67 F12-C1-H7-H6=-167.38 F12-C3-H7-H6= 125.88 F12-Si2-C1-H8=-141.92 F12-C3-H8-C1= -8.09 F12-Si2-C3-H8= 152.12 F12-C1-C4-H8=-129.45 F12-Si2-C4-H8=-178.92 F12-C3-C4-H8= 116.55 F12-C1-C5-H8= -97.89 F12-Si2-C5-H8=-150.73 F12-C3-H8-C5= -43.22 F12-C1-H6-H8= -81.94 F12-C3-H8-H6= -47.44 F12-Si2-C3-H9= 109.69 F12-C1-C4-H9= 100.83 F12-Si2-C4-H9= -28.05 F12-C3-C4-H9=-125.68 F12-C1-C5-H9= -65.24 F12-Si2-C5-H9=-106.62 F12-C3-H9-C5= 35.9 F12-C1-H6-H9= -45.5 F12-C3-H9-H6= 44.99 F12-C1-H7-H9= -99.25 F12-C3-H9-H7= 8.59 F12-C1-H8-H9= 68.83 F12-C3-H8-H9=-115.58 F12-H10-C3-C1= -47.84 F12-Si2-C3-H10= 5.91 F12-H10-C4-C1= -6.18 F12-Si2-H10-C4= 145.41 F12-H10-C3-C4=-116.4 H10-F12-C1-C5= 28.53 F12-Si2-H10-C5= 114.45 F12-H10-C3-C5= -80.34 F12-H10-C4-C5= -40.91 H10-F12-C1-H6= 36.97 F12-H10-C4-H6= -53.06 F12-H10-C5-H6=-178.04 F12-H10-H7-C1= 49.59 F12-Si2-H10-H7= 93.59 F12-H10-C3-H7= -76.95 F12-H10-C4-H7= -59.86 F12-H10-H7-C5= 92.1 F12-H10-H7-H6= 111.31 H10-F12-C1-H8= -22.89 F12-H10-C3-H8=-131.13 F12-H10-C4-H8= 93.88 F12-H10-C5-H8= 123.08 H9-H10-F12-C1= -8.71 F12-Si2-H10-H9= 141.83 F12-H10-C3-H9=-133.78 F12-H10-C4-H9=-152.66 F12-H10-H9-C5= -7.53 F12-H10-H9-H6= -9.28 F12-H10-H9-H7= -33.48 F12-H10-H9-H8= 56.91 F12-Si2-C3-H11=-113.47 F12-C1-C4-H11= -40.78 F12-Si2-H11-C4= 113.51 F12-C3-H11-C4=-154.52 F12-C1-H8-H11= -9.49 F12-Si2-H11-H8= 140.09 F12-C3-H11-H8=-137.04 F12-Si2-H11-H9= 101.9 F12-C3-H11-H9= 177.68 H11-H10-F12-C1= 74.07F12-Si2-H10-H11=-143.37 F12-H10-C3-H11= 121.21 F12-H10-H11-C4= -97. F12-H10-H11-H8= -95.86 F12-H10-H11-H9=-122.48 C13-Si2-C3-C1=-125.41 C13-Si2-C1-C4= 119.72 C13-Si2-C3-C4=-115.93 C13-Si2-C1-C5= 141.28 C13-Si2-C3-C5=-135.1 C13-Si2-C5-C4= 82.91 C13-Si2-C1-H6= 130.07 C13-Si2-C4-H6=-113.48 C13-Si2-C5-H6= -21.83 C13-Si2-C1-H7= 169.64 C13-Si2-C3-H7=-158.14 C13-Si2-C4-H7=-156.78 C13-Si2-C5-H7=-169.56 C13-Si2-C1-H8= 97.12 C13-Si2-C3-H8= -87.12 C13-Si2-C4-H8= -20.98 C13-Si2-C5-H8= 53.86 C13-Si2-C3-H9=-129.55 C13-Si2-C4-H9= 129.89 C13-Si2-C5-H9= 97.97 C13-Si2-C3-H10= 126.67 C13-Si2-H10-C4=-108.38 C13-Si2-H10-C5=-139.34 C13-Si2-H10-H7=-160.2 C13-Si2-H10-H9=-111.97 C13-Si2-C3-H11= 7.29 C13-Si2-H11-C4=-135.96 C13-Si2-H11-H8=-109.38 C13-Si2-H11-H9=-147.57C13-Si2-H10-H11= -37.16 C13-Si2-F12-C1= 127.66 C13-F12-C3-C1= -77.37 C13-Si2-F12-C3=-127.67 C13-F12-C1-C4= 90.49 C13-F12-C3-C4=-101.43 C13-F12-C1-C5= 123.81 C13-F12-C3-C5=-102.78 C13-F12-C1-H6= 132.26 C13-F12-C1-H7= 144.67 C13-F12-C3-H7=-124.11 C13-F12-C1-H8= 72.39 C13-F12-C3-H8= -68.8 C13-F12-C3-H9=-131.57C13-Si2-F12-H10=-130.17 C13-F12-H10-C3= -25.41 C13-F12-H10-C4= -62.65 C13-F12-H10-C5= -82.56 C13-F12-H10-H7=-104.75 C13-F12-H10-H9= -76.96 C13-F12-C3-H11= 51.45C13-F12-H10-H11= 5.83 C14-Si2-C3-C1=-101.81 C14-Si2-C1-C4= 94.86 C14-Si2-C3-C4= -92.34 C14-Si2-C1-C5= 116.43 C14-Si2-C3-C5=-111.51 C14-Si2-C5-C4= 69.58 C14-Si2-C1-H6= 105.21 C14-Si2-C4-H6=-105.49 C14-Si2-C5-H6= -35.16 C14-Si2-C1-H7= 144.78 C14-Si2-C3-H7=-134.55 C14-Si2-C4-H7=-148.78 C14-Si2-C5-H7= 177.11 C14-Si2-C1-H8= 72.26 C14-Si2-C3-H8= -63.53 C14-Si2-C4-H8= -12.99 C14-Si2-C5-H8= 40.53 C14-Si2-C3-H9=-105.96 C14-Si2-C4-H9= 137.88 C14-Si2-C5-H9= 84.64 C14-Si2-C3-H10= 150.26 C14-Si2-H10-C4= -74.82 C14-Si2-H10-C5=-105.78 C14-Si2-H10-H7=-126.64 C14-Si2-H10-H9= -78.4 C14-Si2-C3-H11= 30.88 C14-Si2-H11-C4=-111.45 C14-Si2-H11-H8= -84.87 C14-Si2-H11-H9=-123.06C14-Si2-H10-H11= -3.6 C14-Si2-F12-C1= 129.17 C14-Si2-F12-C3=-126.17C14-Si2-F12-H10=-128.67 C14-C13-Si2-C1= -59.11 C14-C13-Si2-C3= 55.1 C14-C13-Si2-C4= 16.56 C14-C13-Si2-C5= -26.08C14-C13-Si2-H10= 81.35C14-C13-Si2-H11= 57.93 C14-C13-F12-C1= -35.39C14-C13-Si2-F12= 177.77 C14-C13-F12-C3= 27.68 C14-C13-F12-H10= 37.64 H15-C13-Si2-C1= -34.8 H15-C13-Si2-C3= 79.41 H15-C13-Si2-C4= 40.87 H15-C13-Si2-C5= -1.77H15-C13-Si2-H10= 105.65 H15-C13-Si2-H11= 82.24 H15-C13-F12-C1= -2.09H15-C13-Si2-F12=-157.92 H15-C13-F12-C3= 60.97H15-C13-F12-H10= 70.93 H15-C14-Si2-C1= 3.58 H15-C14-Si2-C3= 101.86 H15-C14-Si2-C4= 67.77 H15-C14-Si2-C5= 36.56 H15-C14-Si2-H10= 115.93H15-C14-Si2-H11= 113.53H15-C14-Si2-F12=-128.59 H15-C14-C13-Si2= 61.05H15-C14-C13-F12= 63.48 H16-C13-Si2-C1= -59.77 H16-C13-Si2-C3= 54.44 H16-C13-Si2-C4= 15.91 H16-C13-Si2-C5= -26.74 H16-C13-Si2-H10= 80.69H16-C13-Si2-H11= 57.27 H16-C13-F12-C1= -62.1 H16-C13-Si2-F12= 177.12 H16-C13-F12-C3= 0.96H16-C13-F12-H10= 10.92 H16-C14-Si2-C1= 130.63 H16-C14-Si2-C3=-131.1 H16-C14-Si2-C4=-165.19 H16-C14-Si2-C5= 163.61H16-C14-Si2-H10=-117.02H16-C14-Si2-H11=-119.42 H16-C14-Si2-F12= -1.54H16-C14-C13-Si2=-179.15H16-C14-C13-F12=-176.72 H15-H16-C13-Si2= 34.37H15-H16-C13-F12= 62.68H16-C14-H15-C13=-122.16 H17-H11-Si2-C1= 94.92 H17-H11-C3-C1= 12.65 H17-H11-C3-Si2= -32.68 H17-H11-C4-C1= -54.49 H17-H11-C4-Si2= -64.51 H17-H11-C3-C4= 85.92 H17-H11-Si2-C5= 113.03 H17-H11-C3-C5= 64.42 H17-H11-C4-C5= -74.28 H17-H11-C4-H6= -47.36 H17-H11-C3-H7= 98.06 H17-H11-C4-H7=-109.83 H17-H11-H8-C1= -79.75 H17-H11-C3-H8= 68.45 H17-H11-C4-H8= 39.83 H17-H11-H8-C5=-111.55 H17-H11-H8-H6=-115.89 H17-H11-C3-H9= 113.72 H17-H11-C4-H9= 146.32 H17-H11-H9-C5= -57.78 H17-H11-H9-H6= -43.11 H17-H11-H9-H7= -83.02 H17-H11-H8-H9=-176.14H17-H11-H10-Si2= 0.94 H17-H11-C3-H10=-152.91 H17-H11-H10-C4= 77.51 H17-H11-H10-C5= 57.81 H17-H11-H10-H7= 59.24 H17-H11-H10-H9= 102.99H17-H11-Si2-F12=-137.51 H17-H11-C3-F12= -68.6 H17-H11-H10-F12= -19.49 H17-C13-Si2-C1= -82.94 H17-C13-Si2-C3= 31.27 H17-C13-Si2-C4= -7.27 H17-C13-Si2-C5= -49.91 H17-C13-Si2-H10= 57.51H17-C13-Si2-H11= 34.1 C13-H17-H11-C3= 45.72 C13-H17-H11-C4= 86.75 C13-H17-H11-H8= 103.88 C13-H17-H11-H9= 101.08 C13-H17-H11-H10= 22.17 H17-C13-F12-C1= -65.45H17-C13-Si2-F12= 153.94 H17-C13-F12-C3= -2.38H17-C13-F12-H10= 7.58F12-C13-H17-H11= -12.06 H17-C14-Si2-C1=-103.9 H17-C14-Si2-C3= -5.62 H17-C14-Si2-C4= -39.72 H17-C14-Si2-C5= -70.92H17-C14-Si2-H10= 8.45C14-H17-H11-Si2= 7.32 C14-H17-H11-C3= 29.96 C14-H17-H11-C4= 70.98 C14-H17-H11-H8= 88.11 C14-H17-H11-H9= 85.32C14-H17-H11-H10= 6.4 H17-C14-Si2-F12= 123.93 H17-C14-C13-Si2= -59.34C13-C14-H17-H11= 24.29H17-C14-C13-F12= -56.91 H15-H17-H11-Si2= -33.94 H15-H17-H11-C3= -11.3 H15-H17-H11-C4= 29.73 H15-H17-H11-H8= 46.86 H15-H17-H11-H9= 44.06H15-H17-H11-H10= -34.85 H15-H17-C13-Si2= 95.05H15-H17-C13-F12= 113.55H15-C14-H17-H11= -98.6 H17-C14-H15-C13= 122.87H16-H17-H11-Si2= 42.03 H16-H17-H11-C3= 64.67 H16-H17-H11-C4= 105.7 H16-H17-H11-H8= 122.83 H16-H17-H11-H9= 120.03 H16-H17-H11-H10= 41.12H17-H16-C13-Si2= -31.83C13-H16-H17-H11= -20.51 H17-H16-C13-F12= -3.52H16-C14-H17-H11= 146.45H17-C14-H16-C13=-122.44 H15-H16-H17-H11= -95.94H17-H16-H15-C13= 75.41H17-C14-H16-H15= 115.1 H18-Si2-C3-C1=-124.41 H18-Si2-C1-C4= 143.11 H18-Si2-C3-C4=-114.93 H18-Si2-C1-C5= 164.68 H18-Si2-C3-C5=-134.1 H18-Si2-C5-C4= 121.11 H18-Si2-C1-H6= 153.46 H18-Si2-C4-H6= -86.05 H18-Si2-C5-H6= 16.36 H18-Si2-C1-H7=-166.97 H18-Si2-C3-H7=-157.14 H18-Si2-C4-H7=-129.35 H18-Si2-C5-H7=-131.37 H18-Si2-C1-H8= 120.52 H18-Si2-C3-H8= -86.12 H18-Si2-C4-H8= 6.45 H18-Si2-C5-H8= 92.06 H18-Si2-C3-H9=-128.55 H18-Si2-C4-H9= 157.32 H18-Si2-C5-H9= 136.16 H18-Si2-C3-H10= 127.67 H18-Si2-H10-C4=-130.34 H18-Si2-H10-C5=-161.3 H18-Si2-H10-H7= 177.84 H18-Si2-H10-H9=-133.92 H18-Si2-C3-H11= 8.29 H18-Si2-H11-C4=-136.65 H18-Si2-H11-H8=-110.07 H18-Si2-H11-H9=-148.26H18-Si2-H10-H11= -59.12 H18-Si2-F12-C1= 106.28 H18-F12-C3-C1= -69.18 H18-Si2-F12-C3=-149.05 H18-F12-C1-C4= 113.15 H18-F12-C3-C4= -93.24 H18-F12-C1-C5= 146.47 H18-F12-C3-C5= -94.59 H18-F12-C1-H6= 154.91 H18-F12-C1-H7= 167.33 H18-F12-C3-H7=-115.91 H18-F12-C1-H8= 95.05 H18-F12-C3-H8= -60.61 H18-F12-C3-H9=-123.38H18-Si2-F12-H10=-151.55 H18-F12-H10-C3= -20.42 H18-F12-H10-C4= -57.66 H18-F12-H10-C5= -77.57 H18-F12-H10-H7= -99.76 H18-F12-H10-H9= -71.96 H18-F12-C3-H11= 59.64H18-F12-H10-H11= 10.82 H18-C13-Si2-C1= 64.37 H18-C13-Si2-C3= 178.58 H18-C13-Si2-C4= 140.04 H18-C13-Si2-C5= 97.4 H18-C13-Si2-H10=-155.18H18-C13-Si2-H11=-178.59 H18-C13-F12-C1= 94.1 H18-C13-Si2-F12= -58.75 H18-C13-F12-C3= 157.16 H18-C13-F12-H10= 167.12 C14-H18-Si2-C1= -90.96 C14-H18-Si2-C3= 31.12 C14-H18-Si2-C4= -26.62 C14-H18-Si2-C5= -78.5 C14-H18-Si2-H10= 75.4 C14-H18-Si2-H11= 34.82 C14-H18-F12-C1= -61.13C14-H18-Si2-F12= 157.81 C14-H18-F12-C3= -4.2 C14-H18-F12-H10= 3.35H18-C13-C14-Si2=-122.31 H15-H18-Si2-C1= -65.04 H15-H18-Si2-C3= 57.03 H15-H18-Si2-C4= -0.7 H15-H18-Si2-C5= -52.58H15-H18-Si2-H10= 101.32H15-H18-Si2-H11= 60.74 H15-H18-F12-C1= -34.49H15-H18-Si2-F12=-176.27 H15-H18-F12-C3= 22.44 H15-H18-F12-H10= 29.99H15-C14-H18-Si2= 87.96H15-C14-H18-F12= 100.46 H18-C13-C14-H15= -61.26 H16-H18-Si2-C1= -97.94 H16-H18-Si2-C3= 24.14 H16-H18-Si2-C4= -33.6 H16-H18-Si2-C5= -85.48H16-H18-Si2-H10= 68.42 H16-H18-Si2-H11= 27.84 H16-H18-F12-C1= -76.65H16-H18-Si2-F12= 150.83 H16-H18-F12-C3= -19.72H16-H18-F12-H10= -12.17H16-C14-H18-Si2=-164.02 H16-C14-H18-F12=-151.52H18-C13-C14-H16= 58.54H15-H16-H18-Si2= 54.44 H15-H16-H18-F12= 74.64H18-C13-H16-H15= -93.45H18-C14-H16-H15= -98.54 H18-Si2-H11-H17= -27.68H18-C13-H17-H11=-160.79H17-C14-H18-Si2= -39.36 H18-C14-H17-H11= 25.51H17-C14-H18-F12= -26.86H18-C13-C14-H17= 178.35 H17-H15-H18-Si2= -67.76H18-H15-H17-H11= 74.31H17-H15-H18-F12= -69.93 H18-C13-H17-H15= -35.17H18-C14-H17-H15= 124.1 H17-H16-H18-Si2= -3.28 H18-H16-H17-H11= -29.19H17-H16-H18-F12= 16.92H18-C13-H16-H17=-159.65 H18-C14-H17-H16=-120.95H18-H16-H17-H15= 66.75 H19-Si2-C3-C1=-149.8 H19-Si2-C1-C4= 121.27 H19-Si2-C3-C4=-140.32 H19-Si2-C1-C5= 142.84 H19-Si2-C3-C5=-159.5 H19-Si2-C5-C4= 46.41 H19-Si2-C1-H6= 131.62 H19-Si2-C4-H6=-145.76 H19-Si2-C5-H6= -58.34 H19-Si2-C1-H7= 171.19 H19-Si2-C3-H7= 177.46 H19-Si2-C4-H7= 170.94 H19-Si2-C5-H7= 153.93 H19-Si2-C1-H8= 98.67 H19-Si2-C3-H8=-111.51 H19-Si2-C4-H8= -53.26 H19-Si2-C5-H8= 17.36 H19-Si2-C3-H9=-153.94 H19-Si2-C4-H9= 97.61 H19-Si2-C5-H9= 61.46 H19-Si2-C3-H10= 102.27 H19-Si2-H10-C4=-126. H19-Si2-H10-C5=-156.96 H19-Si2-H10-H7=-177.82 H19-Si2-H10-H9=-129.59 H19-Si2-C3-H11= -17.1 H19-Si2-H11-C4=-158.94 H19-Si2-H11-H8=-132.36 H19-Si2-H11-H9=-170.56H19-Si2-H10-H11= -54.78 H19-Si2-F12-C1= 148.11 H19-F12-C3-C1= -100. H19-Si2-F12-C3=-107.22 H19-F12-C1-C4= 83.28 H19-F12-C3-C4=-124.06 H19-F12-C1-C5= 116.59 H19-F12-C3-C5=-125.41 H19-F12-C1-H6= 125.04 H19-F12-C1-H7= 137.46 H19-F12-C3-H7=-146.73 H19-F12-C1-H8= 65.18 H19-F12-C3-H8= -91.43 H19-F12-C3-H9=-154.19 H19-Si2-F12-H10=-109.72 H19-F12-H10-C3= -47.19 H19-F12-H10-C4= -84.44 H19-F12-H10-C5=-104.35 H19-F12-H10-H7=-126.54 H19-F12-H10-H9= -98.74 H19-F12-C3-H11= 28.82H19-F12-H10-H11= -15.96 H19-C13-Si2-C1= 177.8 H19-C13-Si2-C3= -67.99 H19-C13-Si2-C4=-106.52 H19-C13-Si2-C5=-149.17 H19-C13-Si2-H10= -41.74H19-C13-Si2-H11= -65.15 H19-C13-F12-C1=-160.23 H19-C13-Si2-F12= 54.69 H19-C13-F12-C3= -97.17H19-C13-F12-H10= -87.2 C14-H19-Si2-C1= -36.58 C14-H19-Si2-C3= 87.88 C14-H19-Si2-C4= 60.47 C14-H19-Si2-C5= 29.51C14-H19-Si2-H10= 113.86C14-H19-Si2-H11= 81.3 C14-H19-F12-C1= 0.05C14-H19-Si2-F12=-161.63 C14-H19-F12-C3= 57.1 C14-H19-F12-H10= 73.87H19-C13-C14-Si2= 121.73H15-C14-H19-Si2= 41.34 H15-C14-H19-F12= 30.7 H19-C13-C14-H15=-177.22 H16-H19-Si2-C1= -30.13 H16-H19-Si2-C3= 94.33 H16-H19-Si2-C4= 66.93 H16-H19-Si2-C5= 35.96 H16-H19-Si2-H10= 120.31H16-H19-Si2-H11= 87.75 H16-H19-F12-C1= 14.46 H16-H19-Si2-F12=-155.17 H16-H19-F12-C3= 71.5 H16-H19-F12-H10= 88.27 H16-C14-H19-Si2= 165.33H16-C14-H19-F12= 154.69H19-C13-C14-H16= -57.42 H15-H16-H19-Si2= 4.71H15-H16-H19-F12= -13.44H19-C13-H16-H15= 160.59 H19-C14-H16-H15=-146.07 H17-H19-Si2-C1= -62.43 H17-H19-Si2-C3= 62.03 H17-H19-Si2-C4= 34.62 H17-H19-Si2-C5= 3.65H17-H19-Si2-H10= 88.01 H17-H19-Si2-H11= 55.44 H19-H17-H11-C3= 71.23 H19-H17-H11-C4= 112.26 H19-H17-H11-H8= 129.39 H19-H17-H11-H9= 126.59H19-H17-H11-H10= 47.68 H17-H19-F12-C1= -26.73H17-H19-Si2-F12= 172.52 H17-H19-F12-C3= 30.32 H17-H19-F12-H10= 47.09F12-H19-H17-H11= -44.77H19-C13-H17-H11= 78.32 H17-C14-H19-Si2= -86.65H19-C14-H17-H11= 49.32H17-C14-H19-F12= -97.28 H19-C13-C14-H17= 62.39H15-H17-H19-Si2= 69.2 H15-H17-H19-F12= 73.61 H19-C13-H17-H15=-156.07H19-C14-H17-H15= 147.91H17-H16-H19-Si2= -53.01 H19-H16-H17-H11= 6.86H17-H16-H19-F12= -71.17H19-C13-H16-H17= 94.39 H19-C14-H17-H16= -97.14H19-H16-H17-H15= 102.8 H18-H19-Si2-C1= 32.67 H18-H19-Si2-C3= 157.13 H18-H19-Si2-C4= 129.72 H18-H19-Si2-C5= 98.76 H18-H19-Si2-H10=-176.89H18-H19-Si2-H11= 150.55 H18-H19-F12-C1= 57.32 H18-H19-Si2-F12= -92.38 H18-H19-F12-C3= 114.37H18-H19-F12-H10= 131.14 H19-C13-H18-Si2=-114.73H19-C13-H18-F12= -86.12H18-H19-C14-Si2= -72.68 H19-C13-H18-C14= 118.74H15-H18-H19-Si2= -76.51H15-H18-H19-F12=-111.58 H19-C13-H18-H15= 142.82H18-H19-C14-H15= -31.34H19-C13-H18-H16= 95.25 H18-H19-C14-H16= 92.65H18-H19-H16-H15= -57.6 H18-H19-H17-H11=-117.83 H18-H19-C14-H17=-159.33H19-H18-H15-H17= 0.55H18-H19-H16-H17=-115.32 H20-C1-Si2-C3= 138.3 H20-C1-C4-Si2=-110.16 H20-C1-C4-C3=-103.01 H20-Si2-C3-C4= 26.04 H20-C1-C5-Si2=-123.38 H20-C1-C5-C3=-135.08 H20-C5-C3-Si2= -7.42 H20-C1-C5-C4=-160.93 C4-C5-H20-Si2= -15. H20-C5-C4-C3= 36.28 H6-H20-Si2-C3= -18.47 H20-C1-H6-C4=-149.44 C4-H6-H20-Si2= 5.25 H20-H6-C4-C3= 13.42 H20-C1-C5-H6= 75.9 H6-C5-H20-Si2=-152.87 H20-C5-H6-C4= 148.75 H20-C1-H7-C3=-144.33 H7-H20-Si2-C3= 18.98 H20-C1-H7-C4=-179.39 C4-H7-H20-Si2= -43.37 H20-H7-C4-C3= 76.65 H20-C1-C5-H7= -42.07 H7-C5-H20-Si2= 100.34 H20-C5-H7-C3=-102.91 H20-C5-H7-C4=-136.38 H20-C1-H7-H6= 108.3 H6-H7-H20-Si2=-107.76 H20-H7-H6-C4= 103.61 H20-C5-H7-H6= 103.54 H20-C1-C3-H8= 152.64 H20-Si2-C3-H8= 54.85 H20-C1-C4-H8= 148. H20-Si2-C4-H8= 97.78 H20-C1-C5-H8= 171.82 H8-C5-H20-Si2= -50.24 H20-C5-H8-C3= 81.36 H20-C5-C4-H8= -82.91 H20-C1-H6-H8=-176.85 H8-H6-H20-Si2= -20.18 H20-H6-H8-C3= 49.7 H20-H6-C4-H8=-106.57 H20-C5-H8-H6=-108.15 H20-H7-C3-H8= -89.11 H20-H7-C4-H8= -52.92 H20-H7-H6-H8= 97.57 H20-C1-C3-H9= 108.11 H20-Si2-C3-H9= 12.43 H20-C1-C4-H9= 18.28 H20-Si2-C4-H9=-111.35 H20-C1-C5-H9=-155.54 H9-C5-H20-Si2= 10.35 H20-C5-H9-C3= -5.52 H20-C5-C4-H9= 160.06 H20-C1-H6-H9=-140.41 H9-H6-H20-Si2= 19.6 H20-H6-H9-C3= -15.3 H20-H6-C4-H9= 146.6 H20-C5-H9-H6=-163.55 H20-C1-H7-H9= 176.42 H9-H7-H20-Si2= -48.2 H20-H7-H9-C3= 52.83 H20-H7-C4-H9=-170.83 H20-C5-H9-H7= 89.45 H20-H7-H9-H6= -61.85 H20-C1-H8-H9= -51.6 H20-C5-H8-H9= 154.03 H20-H6-H8-H9= 113.29 H20-H7-H9-H8= -11.3 H20-C1-Si2-H10= 113.94 H20-C1-C3-H10= 20.83 H20-Si2-C3-H10= -91.36 H20-C1-C4-H10= -76.6 H20-Si2-H10-C4= 58.88 H20-C1-C5-H10=-116.34 H10-Si2-H20-C5= -35.03 H20-C5-C3-H10= 98.32 H20-C5-C4-H10= 64.89 H10-Si2-H20-H6= -45.43 H20-H6-C4-H10= 50.62 H20-C1-H7-H10=-130.75 H10-Si2-H20-H7= -7.98 H20-H7-C3-H10= 126.7 H20-H7-C4-H10= 99.71 H20-C5-H7-H10=-106.18 H20-Si2-H10-H9= 55.29 H20-C5-H9-H10= 20.47 H20-H6-H9-H10= 9.37 H20-H7-H9-H10= 80.54 H20-C1-Si2-H11= 156.12 H20-C1-C3-H11=-143.85 H20-Si2-C3-H11= 149.27 H20-C1-C4-H11=-123.33 H20-Si2-H11-C4= -1.66 H11-Si2-H20-C5= 7.41 H20-C5-C3-H11=-118.18 H20-C5-C4-H11= 22.6 H11-Si2-H20-H6= -2.99 H20-H6-C4-H11= -20.04 H11-Si2-H20-H7= 34.46 H20-H7-C3-H11=-120.05 H20-H7-C4-H11= 79.53 H20-C1-H8-H11=-129.91 H20-Si2-H11-H8= 24.92 H20-C5-H8-H11= 80.02 H20-H6-H8-H11= 50.4 H20-Si2-H11-H9= -13.27 H20-C5-H9-H11= -17.94 H20-H6-H9-H11= -31.61 H20-H7-H9-H11= 50.47H20-Si2-H10-H11= 130.1 H20-C5-H10-H11= -99.65 H20-H7-H10-H11= -66.66 H20-C1-Si2-F12= 24.85 H20-C1-C3-F12= -34.66 H20-Si2-F12-C3= 114.2 H20-F12-C3-C4= -16.09 F12-Si2-H20-C5=-118.81 H20-C5-C3-F12= 23.95 F12-H20-C5-C4= -43.66 F12-Si2-H20-H6=-129.21 H6-H20-F12-C3= 20.5 F12-H20-H6-C4= -21.57 F12-H20-C5-H6= 178.47 F12-Si2-H20-H7= -91.76 H20-H7-C3-F12= 48.45 F12-H20-H7-C4= -77.17 F12-H20-C5-H7= 71.68 F12-H20-H7-H6=-141.56 H20-F12-C3-H8= 16.54 F12-H20-C5-H8= -78.9 F12-H20-H6-H8= -47. H20-F12-C3-H9= -46.22 F12-H20-C5-H9= -18.31 F12-H20-H6-H9= -7.22 F12-H20-H7-H9= -82. H20-C1-F12-H10= 140.6 H20-Si2-F12-H10= 111.7 H20-F12-H10-C3= 56.22 H20-F12-H10-C4= 18.97 H20-C5-H10-F12= 1.31 H10-F12-H20-H6= 1.87 H20-H7-H10-F12= 29.34 H20-F12-H10-H9= 4.67 H20-F12-C3-H11= 136.79H20-F12-H10-H11= 87.45 H20-C1-Si2-C13= -96.11 C13-Si2-H20-C5= 134.01 C13-Si2-H20-H6= 123.61 C13-Si2-H20-H7= 161.06 H20-C1-F12-C13=-124.12H20-Si2-C13-F12= 96.93 C13-F12-H20-C5= 90.08 C13-F12-H20-H6= 90.73 C13-F12-H20-H7= 115.75 H20-C1-Si2-C14=-120.97 C14-Si2-H20-C5= 102.94 C14-Si2-H20-H6= 92.53 C14-Si2-H20-H7= 129.99 H20-Si2-C13-C14= -85.29H20-F12-C13-C14= -53.14H20-Si2-C13-H15= -60.99 H20-F12-C13-H15= -19.85H20-Si2-C14-H15= -17.73H20-Si2-C13-H16= -85.95 H20-F12-C13-H16= -79.86H20-Si2-C14-H16= 109.32H20-Si2-H11-H17= 107.32 H20-Si2-C13-H17=-109.12H20-F12-C13-H17= -83.2 H20-Si2-C14-H17=-125.21 H20-C1-Si2-H18= -72.72 H18-Si2-H20-C5= 149.4 H18-Si2-H20-H6= 138.99 H18-Si2-H20-H7= 176.44 H20-C1-F12-H18=-101.46H20-Si2-H18-F12= 88.96 H18-F12-H20-C5= 111.53 H18-F12-H20-H6= 112.18 H18-F12-H20-H7= 137.2 H20-Si2-C13-H18= 38.19H20-F12-C13-H18= 76.34H20-Si2-H18-C14=-113.23 H20-F12-H18-C14= -82.61H20-Si2-H18-H15= -87.31H20-F12-H18-H15= -55.97 H20-Si2-H18-H16=-120.21H20-F12-H18-H16= -98.13 H20-C1-Si2-H19= -94.56 H19-Si2-H20-C5= 151.92 H19-Si2-H20-H6= 141.52 H19-Si2-H20-H7= 178.97 H20-C1-F12-H19=-131.33H20-Si2-H19-F12= 88.62 H19-F12-H20-C5= 89.31 H19-F12-H20-H6= 89.96 H19-F12-H20-H7= 114.98H20-Si2-C13-H19= 151.62 H20-F12-C13-H19=-177.98H20-Si2-H19-C14= -73.01H20-F12-H19-C14= -16.29 H20-Si2-H19-H16= -66.56H20-F12-H19-H16= -1.89H20-Si2-H19-H17= -98.86 H20-F12-H19-H17= -43.07H20-Si2-H19-H18= -3.76H20-F12-H19-H18= 40.98 H21-C1-Si2-C3=-101.7 H21-C1-C4-Si2= 108.01 H21-C1-C4-C3= 115.16 H21-Si2-C3-C4= -14.94 H21-C1-C5-Si2= 117.32 H21-C1-C5-C3= 105.62 C5-H21-Si2-C3= 41.34 H21-C1-C5-C4= 79.77 C4-C5-H21-Si2= -63.61 H21-C5-C4-C3= 76.47 H6-H21-Si2-C3= 39.27 H21-C1-H6-C4= 103.22 C4-H6-H21-Si2= -36.63 H21-H6-C4-C3= 51.42 H21-C1-C5-H6= -43.4 H6-C5-H21-Si2=-175.38 H21-C5-H6-C4= 102.86 H21-C1-H7-C3= 99.69 H21-Si2-C3-H7= -57.15 H21-C1-H7-C4= 64.63 H21-Si2-C4-H7= -77.89 H21-C4-H7-C3= -91.12 H21-C1-C5-H7=-161.37 H7-C5-H21-Si2= 69.65 H21-C5-H7-C3= -97.56 H21-C5-H7-C4=-131.03 H21-C1-H7-H6= -7.68 H7-H6-H21-Si2= 27.77 H21-H6-H7-C3= -59.59 H21-H6-H7-C4= -75.52 H21-C5-H7-H6= 108.89 H8-H21-C1-Si2= 75.04 C3-H8-H21-C1= -36.93 H21-Si2-C3-H8= 13.87 H21-C1-C4-H8= 6.17 H21-Si2-C4-H8= 57.9 H21-H8-C4-C3= -87.72 H21-C1-C5-H8= 52.52 H8-C5-H21-Si2= -82.9 H21-C5-H8-C3= 99.17 H21-C5-C4-H8= -42.72 H21-C1-H6-H8= 75.81 H8-H6-H21-Si2= -62.84 H21-H6-H8-C3= 78.49 H21-H6-C4-H8= -68.56 H21-C5-H8-H6= -90.33 H8-H21-C1-H7= -50.83 H21-H8-C3-H7= 62.1 H21-H8-C4-H7= 38.27 H21-C1-C3-H9= -87.92 H21-Si2-C3-H9= -28.55 H21-C1-C4-H9=-123.56 H21-Si2-C4-H9=-151.23 H21-C4-H9-C3=-155.42 H21-C1-C5-H9= 85.16 H9-C5-H21-Si2= -75.32 H21-C5-H9-C3= 61.28 H21-C5-C4-H9=-159.75 H21-C1-H6-H9= 112.25 H9-H6-H21-Si2= -38.61 H21-H6-H9-C3= 25.32 H21-H6-C4-H9=-175.4 H21-C5-H9-H6= -96.75 H21-C1-H7-H9= 60.44 H21-C4-H9-H7= -55.75 H21-C5-H9-H7= 156.25 H21-H6-H7-H9=-102.82 H9-H8-H21-C1= 24.31 H9-H8-H21-Si2= 70.73 H21-H8-H9-C3= -71.13 H21-H8-C4-H9= 151.22 H21-C5-H8-H9= 171.84 H21-H6-H8-H9= 142.08 H21-H8-H9-H7= 1.02 H21-C1-Si2-H10=-126.06 H21-C1-C3-H10=-175.2 H21-Si2-C3-H10=-132.34 H21-C1-C4-H10= 141.57 H21-Si2-H10-C4= 14.1 H21-C4-C3-H10= 128.43 H21-C1-C5-H10= 124.36 H10-Si2-H21-C5= 20.94 H21-C5-C3-H10= 144.61 H21-C5-C4-H10= 105.08 H10-Si2-H21-H6= 18.87 H21-H6-C4-H10= 88.62 H21-C1-H7-H10= 113.27 H21-Si2-H10-H7= -37.72 H21-C4-H10-H7= 67.84 H21-C5-H7-H10=-100.82 H21-H6-H7-H10= -69.48 H10-Si2-H21-H8= -31.49 H21-H8-C3-H10= 118.32 H21-H8-C4-H10=-101.9 H21-Si2-H10-H9= 10.51 H21-C4-H10-H9= 160.64 H21-C5-H9-H10= 87.27 H21-H6-H9-H10= 50. H21-H8-H9-H10= -70.01 H21-C1-Si2-H11= -83.88 H21-C1-C3-H11= 20.12 H21-Si2-C3-H11= 108.28 H21-C1-C4-H11= 94.84 H21-Si2-H11-C4= -39.58 H21-C4-C3-H11=-112.49 H11-Si2-H21-C5= 63.96 H21-C5-C3-H11= -71.89 H21-C5-C4-H11= 62.79 H11-Si2-H21-H6= 61.89 H21-H6-C4-H11= 17.96 H11-H8-H21-C1= -58.25 H21-Si2-H11-H8= -13.01 H21-H8-C3-H11=-127.5 H21-H8-C4-H11=-104.51 H21-C5-H8-H11= 97.84 H21-H6-H8-H11= 79.19 H21-Si2-H11-H9= -51.2 H21-C4-H11-H9=-178.59 H21-C5-H9-H11= 48.86 H21-H6-H9-H11= 9.01 H21-H8-H11-H9= 115.36H21-Si2-H10-H11= 85.32 H21-C4-H10-H11= -89.46 H21-C5-H10-H11= -50.36 H21-H8-H11-H10= 76.84 H21-C1-Si2-F12= 144.85 H21-C1-C3-F12= 129.31 H21-Si2-F12-C3= 122.58 H21-C4-C3-F12= 43.21 F12-Si2-H21-C5= -84.76 H21-C5-C3-F12= 70.24 F12-Si2-H21-H6= -86.83 F12-C1-H21-H8= 100.3 F12-Si2-H21-H8=-137.19 H21-H8-C3-F12= 6.35 H21-C1-F12-H10=-111.14H21-Si2-F12-H10= 120.08 H21-C4-H10-F12= 7.98 H21-C5-H10-F12= 50.6 H21-C1-Si2-C13= 23.89 C13-Si2-H21-C5= 160.54 C13-Si2-H21-H6= 158.47 C13-Si2-H21-H8= 108.12 H21-C1-F12-C13= -15.85 H21-Si2-C13-F12= 132.82 H21-C1-Si2-C14= -0.97 C14-Si2-H21-C5= 138.41 C14-Si2-H21-H6= 136.33 C14-Si2-H21-H8= 85.98H21-Si2-C13-C14= -49.41 H15-H21-C1-Si2= -0.4 H15-H21-C1-C3= -45.4 H15-H21-Si2-C3= -98.41 H15-H21-C1-C4= -77.87 H15-H21-Si2-C4=-107.26 H15-H21-C4-C3= 57.14 H15-H21-C1-C5=-113.49 H15-H21-C5-Si2= 51.27 H15-H21-C5-C3= 22.12 H15-H21-C5-C4= -12.35 H15-H21-C1-H6=-131.9 H15-H21-H6-C4= 37.69 H15-H21-C5-H6=-124.11 H15-H21-C1-H7=-126.26 H15-H21-C4-H7= 154.37 H15-H21-C5-H7= 120.92 H15-H21-H6-H7= 102.09 H15-H21-H8-C1= 122.33 H15-H21-H8-C3= 85.4 H15-H21-H8-C4= 127.86 H15-H21-C5-H8= -31.63 H15-H21-H6-H8= 11.47 H15-H21-C4-H9=-145.61 H15-H21-C5-H9= -24.05 H15-H21-H6-H9= 35.7 H15-H21-H8-H9= 146.64H15-H21-Si2-H10=-118.81 H15-H21-C4-H10= 80.19 H15-H21-C5-H10= 34.91H15-H21-Si2-H11= -75.78 H15-H21-C4-H11= 31.44 H15-H21-H8-H11= 64.08 H15-H21-C1-F12= 24.86 H15-H21-Si2-F12= 135.49 C13-H15-H21-C1= -17.5 H21-Si2-C13-H15= -25.1 C13-H15-H21-C4= -73.91 C13-H15-H21-C5= -67.51 C13-H15-H21-H6=-100.71 C13-H15-H21-H8= -91.21H21-H15-C13-F12= 7.11 C14-H15-H21-C1= 4.17 C14-H15-H21-Si2= 3.88 C14-H15-H21-C4= -52.24 C14-H15-H21-C5= -45.84 C14-H15-H21-H6= -79.05 C14-H15-H21-H8= -69.54H21-H15-C14-C13= -34.17 H21-Si2-C13-H16= -50.06H21-Si2-C14-H16= 130.21 H16-H15-H21-C1= -22.94 H16-H15-H21-Si2= -23.23 H16-H15-H21-C4= -79.35 H16-H15-H21-C5= -72.95 H16-H15-H21-H6=-106.15 H16-H15-H21-H8= -96.65H21-H15-H16-C13= 5.9 H21-H15-C14-H16=-156.34H21-Si2-H11-H17= 69.39 H21-C4-H11-H17= -32.27 H21-H8-H11-H17= -60.78H21-Si2-C13-H17= -73.24H21-Si2-C14-H17=-104.32 H17-H15-H21-C1= 43.51H17-H15-H21-Si2= 43.21 H17-H15-H21-C4= -12.91 H17-H15-H21-C5= -6.51 H17-H15-H21-H6= -39.71 H17-H15-H21-H8= -30.2 H21-H15-H17-H11= -6.58H21-H15-H17-C13= -71.28H21-H15-C14-H17= 88.7 H21-H15-H16-H17= 81.31 H21-C1-Si2-H18= 47.28 H18-Si2-H21-C5=-175.24 H18-Si2-H21-H6=-177.31 H18-Si2-H21-H8= 132.33 H21-C1-F12-H18= 6.8 H21-Si2-H18-F12= 128.99H21-Si2-C13-H18= 74.07H21-Si2-H18-C14= -73.19 H18-H15-H21-C1= -43.13H21-Si2-H18-H15= -47.28 H18-H15-H21-C4= -99.55 H18-H15-H21-C5= -93.15 H18-H15-H21-H6=-126.35 H18-H15-H21-H8=-116.84 H21-H15-H18-F12= 41.32H21-H15-C13-H18= -86.02H21-H15-C14-H18= -58.87 H21-Si2-H18-H16= -80.17H21-H15-H16-H18= -21.47 H21-C1-Si2-H19= 25.44 H19-Si2-H21-C5= 156.85 H19-Si2-H21-H6= 154.78 H19-Si2-H21-H8= 104.42 H21-C1-F12-H19= -23.07H21-Si2-H19-F12= 136.89H21-Si2-C13-H19=-172.49 H21-Si2-H19-C14= -24.74H19-Si2-H21-H15= 17.1 H21-H15-C13-H19= 153.66 H21-H15-C14-H19= -36.22H21-Si2-H19-H16= -18.28H21-H15-H16-H19= 14.22 H21-Si2-H19-H17= -50.59H21-H15-H17-H19= -81.27H21-Si2-H19-H18= 44.51 H21-H15-H18-H19= 111.81 H21-C1-H20-Si2=-121.67 H20-H21-Si2-C3= 113.28 H20-H21-Si2-C4= 104.43 H20-H21-C4-C3= -77.06 H21-C1-H20-C5= 121.08 H20-H21-C5-Si2= -76.95 H20-H21-C5-C3=-106.1 H20-H21-C5-C4=-140.57 H21-C1-H20-H6= 93.75 H20-H21-H6-C4=-105.35 H20-H21-C5-H6= 107.66 H21-C1-H20-H7= 139.69 H7-H20-H21-Si2= -73.78 H21-H20-H7-C3= 55.15 H21-H20-H7-C4= 23.29 H20-H21-C5-H7= -7.31 H21-H20-H7-H6= -41.1 H20-C1-H21-H8=-160.83 H20-H21-H8-C3= -49.28 H20-H21-H8-C4= -6.82 H20-H21-C5-H8=-159.85 H20-H21-H6-H8=-131.57 H8-H21-H20-H7= -14.38 H20-H21-C4-H9= 80.19 H20-H21-C5-H9=-152.28 H20-H21-H6-H9=-107.34 H21-H20-H7-H9= 18.46 H20-H21-H8-H9= 11.97H20-H21-Si2-H10= 92.88 H20-H21-C4-H10= -54.01 H20-H21-C5-H10= -93.31 H21-H20-H7-H10= 73.21 H20-H21-Si2-H11= 135.91 H20-H21-C4-H11=-102.76 H20-H21-H8-H11= -70.59 H21-C1-H20-F12=-134.63H20-H21-Si2-F12= -12.82 H21-H20-F12-C3= -44.51 F12-H20-H21-C4= 62.36 F12-H20-H21-C5= 81.58 F12-H20-H21-H6= 107.38 F12-H20-H21-H8= 64.9 H21-H20-F12-H10= -63.14H20-H21-Si2-C13=-127.51 H21-H20-F12-C13= 25.72H20-H21-Si2-C14=-149.65 H20-C1-H21-H15= 123.74 H15-H21-H20-H7=-117.99H15-H21-H20-F12= -38.7 H20-H21-H15-C13= 25.39 H20-H21-H15-C14= 47.06H20-H21-H15-H16= 19.95H20-H21-H15-H17= 86.39 H20-H21-Si2-H18=-103.29H21-H20-F12-H18= 47.17H20-H21-H15-H18= -0.25 H20-H21-Si2-H19=-131.21H21-H20-F12-H19= 24.95 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.889244 0.000000 3 C 2.819814 1.892320 0.000000 4 C 2.522134 2.724558 1.555520 0.000000 5 C 1.553907 2.709263 2.529259 1.549259 0.000000 6 H 2.213696 3.702627 3.493947 2.198148 1.097526 7 H 2.179689 3.073162 2.847293 2.172213 1.099191 8 H 2.838799 3.138830 2.182759 1.099387 2.169691 9 H 3.487936 3.700242 2.212528 1.097003 2.198087 10 H 3.439314 2.467850 1.096278 2.194744 2.973013 11 H 3.688033 2.552253 1.093030 2.216167 3.470664 12 F 2.888579 1.631546 2.883762 3.888540 3.628494 13 C 3.220789 1.880829 3.224249 4.135507 4.323374 14 C 3.744925 2.897825 3.701042 4.276743 4.687014 15 H 3.390139 3.137655 3.999270 4.190420 4.379737 16 H 4.753643 3.860502 4.707885 5.347662 5.764491 17 H 4.038651 3.115060 3.314272 3.888190 4.641861 18 H 3.448100 2.449864 4.116535 4.913035 4.796305 19 H 4.107676 2.442493 3.479940 4.683137 5.061198 20 H 1.092863 2.535424 3.715422 3.475819 2.219584 21 H 1.097084 2.487522 3.396172 2.932991 2.189007 6 7 8 9 10 6 H 0.000000 7 H 1.760343 0.000000 8 H 2.472447 3.066747 0.000000 9 H 2.584866 2.477484 1.758411 0.000000 10 H 3.972923 2.878146 3.067874 2.450819 0.000000 11 H 4.327171 3.897112 2.433724 2.708539 1.756102 12 F 4.668534 3.500261 4.566994 4.660539 2.832353 13 C 5.156503 4.884032 4.124255 5.156921 3.944977 14 C 5.307140 5.497734 3.863178 5.279226 4.654256 15 H 4.810500 5.300996 3.645466 5.222670 5.024823 16 H 6.359832 6.568412 4.888867 6.329364 5.616625 17 H 5.256913 5.470862 3.376695 4.770850 4.295368 18 H 5.569427 5.303061 4.931602 5.969387 4.763277 19 H 5.982943 5.498069 4.759089 5.604328 4.011255 20 H 2.697021 2.451119 3.887671 4.335932 4.140453 21 H 2.461055 3.069426 2.827110 3.939019 4.219925 11 12 13 14 15 11 H 0.000000 12 F 3.600341 0.000000 13 C 3.292224 2.804156 0.000000 14 C 3.487008 4.203896 1.540416 0.000000 15 H 3.963656 4.563219 2.190366 1.083976 0.000000 16 H 4.382732 4.992016 2.190579 1.087116 1.743408 17 H 2.835287 4.520079 2.189671 1.084129 1.744025 18 H 4.329534 2.990907 1.095108 2.176226 2.542859 19 H 3.349688 2.941504 1.095303 2.175101 3.086432 20 H 4.650657 2.984812 3.789385 4.507236 4.124000 21 H 4.051429 3.735111 3.237229 3.344083 2.710228 16 17 18 19 20 16 H 0.000000 17 H 1.743984 0.000000 18 H 2.528429 3.087166 0.000000 19 H 2.515904 2.552033 1.742659 0.000000 20 H 5.429596 4.960059 3.728634 4.654550 0.000000 21 H 4.292912 3.711412 3.408077 4.264697 1.758204 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.434 Si2-C1-C4= 74.7466 C1-C4-C3= 83.9319 Si2-C3-C4=103.9848 Si2-C1-C5=103.3553 C1-C5-C3= 83.7156 Si2-C3-C5= 74.0035 C1-C5-C4=108.7332 Si2-C5-C4= 73.9773 C3-C4-C5=109.1023 Si2-C1-H6=128.7875 C3-C1-H6= 87.0425 C1-H6-C4= 69.733 Si2-C4-H6= 96.9741 C3-C4-H6=136.4474 C1-C5-H6=112.0636 Si2-C5-H6=150.2815 C3-C5-H6=146.06 C4-C5-H6=111.1514 Si2-C1-H7= 97.8442 C3-C1-H7= 68.0482 Si2-C3-H7= 77.9827 C1-H7-C4= 70.8372 Si2-C4-H7= 76.8274 C3-C4-H7= 98.2434 C1-C5-H7=109.2846 Si2-C5-H7= 98.6523 C3-C5-H7= 95.1769 C4-C5-H7=109.0222 C1-H7-H6= 67.3974 C3-H7-H6= 95.7353 C4-H7-H6= 67.0222 H6-C5-H7=106.5188 Si2-C1-H8= 80.4707 C1-C3-H8= 67.7708 Si2-C3-H8=100.5106 C1-C4-H8= 95.0584 Si2-C4-H8=101.7543 C3-C4-H8=109.4013 C1-C5-H8= 97.9841 Si2-C5-H8= 79.2374 C3-H8-C5= 71.0568 C5-C4-H8=108.8163 C1-H6-H8= 74.3406 C3-H8-H6= 97.0793 H6-C4-H8= 90.8594 H6-C5-H8= 92.4173 H7-C1-H8= 74.03 H7-C3-H8= 73.806 H7-C4-H8=136.7313 H7-C5-H8=137.013 H7-H6-H8= 91.2714 C1-C3-H9= 86.8718 Si2-C3-H9=128.5256 C1-C4-H9=146.2522 Si2-C4-H9=147.9238 C3-C4-H9=111.887 C1-C5-H9=136.0664 Si2-C5-H9= 97.3325 C3-H9-C5= 69.9812 C5-C4-H9=111.1779 C1-H6-H9= 92.9237 C3-H9-H6= 93.1616 H6-C4-H9= 97.701 H6-C5-H9= 97.6869 C1-H7-H9= 96.789 C3-H9-H7= 74.5196 H7-C4-H9= 92.5977 H7-C5-H9= 91.1635 H6-H7-H9= 72.9656 C1-H8-H9= 95.8347 C3-H8-H9= 67.3096 H8-C4-H9=106.3732 C5-H8-H9= 67.1097 H6-H8-H9= 73.1291 H7-H9-H8= 91.1509 C1-Si2-H10=103.4528 C1-C3-H10=115.6441 Si2-C3-H10=108.3701 C1-C4-H10= 93.3701 Si2-H10-C4= 71.2391 C4-C3-H10=110.5185 C1-C5-H10= 93.5707 C5-Si2-H10= 69.9177 C5-C3-H10=102.9189 C5-C4-H10=103.7963 H6-C4-H10=129.4846 H6-C5-H10=151.6042 C1-H7-H10= 84.4848 Si2-H10-H7= 69.6947 H7-C3-H10= 80.5483 H7-C4-H10= 82.4568 C5-H7-H10= 84.075 H6-H7-H10=115.7458 H8-C3-H10=136.051 H8-C4-H10=134.5648 H8-C5-H10= 71.3081 Si2-H10-H9= 97.5769 H9-C3-H10= 88.9299 H9-C4-H10= 89.8357 C5-H9-H10= 79.3061 H6-H9-H10=104.1441 H7-H9-H10= 71.4629 H8-H9-H10= 92.0833 C1-Si2-H11=111.3974 C1-C3-H11=136.2859 Si2-C3-H11=114.8496 C1-C4-H11=102.0252 Si2-H11-C4= 69.281 C4-C3-H11=112.4223 C5-Si2-H11= 82.4854 C5-C3-H11=143.6575 C5-C4-H11=133.5817 H6-C4-H11=157.1927 H7-C3-H11=161.0125 H7-C4-H11=125.2561 C1-H8-H11= 88.4233 Si2-H11-H8= 77.9912 H8-C3-H11= 89.566 H8-C4-H11= 87.6826 C5-H8-H11= 97.6996 H6-H8-H11=123.7637 Si2-H11-H9= 89.3436 H9-C3-H11=104.9308 H9-C4-H11=104.5481 C5-H9-H11= 89.4117 H6-H9-H11=109.6415 H7-H9-H11= 97.3347 H9-H8-H11= 78.6881 Si2-H10-H11= 72.1268 H10-C3-H11=106.6672 C4-H10-H11= 67.1816 C5-H10-H11= 90.6738 H7-H10-H11=112.2025 H8-H11-H10= 92.7154 H9-H10-H11= 78.241 C1-Si2-F12=110.0418 C1-C3-F12= 60.8431 C3-Si2-F12=109.6188 C4-C1-F12= 91.6348 C4-Si2-F12=124.4997 C4-C3-F12=119.2599 C5-C1-F12=105.5557 C5-Si2-F12=110.9704 C5-C3-F12= 83.9113 H6-C1-F12=131.9606 H7-C1-F12= 86.161 H7-C3-F12= 75.285 H8-C1-F12=105.7612 H8-C3-F12=128.1519 H9-C3-F12=131.8227 C1-F12-H10= 73.9017 H10-Si2-F12= 84.7989 C3-H10-F12= 81.5927 C4-H10-F12=100.5748 C5-H10-F12= 77.3259 H7-H10-F12= 75.6018 H9-H10-F12=123.6449 H11-Si2-F12=117.0431 H11-C3-F12=123.1976 H11-H10-F12=100.7549 C1-Si2-C13=117.3657 C3-Si2-C13=117.4142 C4-Si2-C13=126.8167 C5-Si2-C13=140.0608 H10-Si2-C13=129.742 H11-Si2-C13= 94.7033 C1-F12-C13= 68.8934 F12-Si2-C13=105.7298 C3-F12-C13= 69.0467 H10-F12-C13= 88.8361 C1-Si2-C14=100.8326 C3-Si2-C14= 99.0201 C4-Si2-C14= 98.999 C5-Si2-C14=113.3786 H10-Si2-C14=120.1066 H11-Si2-C14= 79.2772 F12-Si2-C14=134.3787 Si2-C13-C14=115.4166 F12-C13-C14=149.4065 Si2-C13-H15=100.5576 F12-C13-H15=131.6383 Si2-C14-H15= 92.4859 C13-C14-H15=111.9778 Si2-C13-H16=142.8432 F12-C13-H16=176.1899 Si2-C14-H16=147.6771 C13-C14-H16=111.8026 C13-H15-H16= 66.5562 H15-C14-H16=106.8369 Si2-H11-H17= 70.4237 C3-H11-H17=106.4081 C4-H11-H17= 99.9331 H8-H11-H17= 79.3106 H9-H11-H17=118.7435 H10-H11-H17=137.3771 Si2-C13-H17= 99.5843 H11-H17-C13= 80.7552 F12-C13-H17=129.27 Si2-C14-H17= 91.1935 H11-H17-C14=118.6235 C13-C14-H17=111.9121 H11-H17-H15=117.916 C13-H17-H15= 66.5567 H15-C14-H17=107.1048 H11-H17-H16=145.2745 C13-H17-H16= 66.5649 H16-C14-H17=106.8771 H15-H16-H17= 60.0125 C1-Si2-H18=104.5039 C3-Si2-H18=142.5741 C4-Si2-H18=143.3682 C5-Si2-H18=136.7106 H10-Si2-H18=151.2056 H11-Si2-H18=119.875 C1-F12-H18= 71.7888 F12-Si2-H18= 92.0198 C3-F12-H18= 88.9512 H10-F12-H18=109.7351 Si2-C13-H18=107.8843 F12-C13-H18= 88.9082 Si2-H18-C14= 77.3209 F12-H18-C14=107.8545 C14-C13-H18=110.1789 Si2-H18-H15= 77.8465 F12-H18-H15=110.8395 H15-C13-H18= 95.6123 H15-C14-H18= 96.7577 Si2-H18-H16=101.6831 F12-H18-H16=129.3103 H16-C13-H18= 94.7232 H16-C14-H18= 95.7637 H15-H16-H18= 70.3386 H17-C13-H18=137.5142 H17-C14-H18=140.0875 H17-H15-H18= 90.1476 H17-H16-H18= 90.6247 C1-Si2-H19=142.6654 C3-Si2-H19=106.099 C4-Si2-H19=129.9306 C5-Si2-H19=158.4533 H10-Si2-H19=109.5501 H11-Si2-H19= 84.2027 C1-F12-H19= 89.5842 F12-Si2-H19= 90.1778 C3-F12-H19= 73.3584 H10-F12-H19= 87.9897 Si2-C13-H19=107.3486 F12-C13-H19= 86.168 Si2-H19-C14= 77.5016 F12-H19-C14=109.5845 C14-C13-H19=110.0789 H15-C13-H19=137.3419 H15-C14-H19=140.1457 Si2-H19-H16=102.2511 F12-H19-H16=132.1781 H16-C13-H19= 93.9606 H16-C14-H19= 95.0573 H15-H16-H19= 91.0243 Si2-H19-H17= 77.1384 H11-H17-H19= 76.6912 F12-H19-H17=110.5323 H17-C13-H19= 96.2058 H17-C14-H19= 97.3883 H15-H17-H19= 89.817 H17-H16-H19= 70.9904 Si2-H19-H18= 69.3596 F12-H19-H18= 74.4766 H18-C13-H19=105.4212 C14-H19-H18= 66.4251 H15-H18-H19= 90.1491 H16-H19-H18= 70.1765 H17-H19-H18= 89.8767 Si2-C1-H20=113.7756 C3-C1-H20=139.1011 C3-Si2-H20=113.2973 C4-C1-H20=145.1829 C4-Si2-H20= 82.6382 C5-C1-H20=112.8259 Si2-H20-C5= 69.1018 C3-C5-H20=102.7641 C4-C5-H20=133.7354 H6-C1-H20=104.1047 Si2-H20-H6= 90.0299 C4-H6-H20= 89.8818 H6-C5-H20=103.5657 H7-C1-H20= 90.7528 Si2-H20-H7= 76.0707 C3-H7-H20= 88.7245 C4-H7-H20= 97.3095 H7-C5-H20= 88.511 H6-H7-H20= 77.7374 H8-C1-H20=160.8326 H8-C5-H20=124.6767 H8-H6-H20= 97.4407 H9-C5-H20=157.9218 H9-H6-H20=110.3332 H9-H7-H20=123.2232 H10-Si2-H20=111.6885 H10-C5-H20=104.8301 H10-H7-H20=101.6604 H11-Si2-H20=132.1568 F12-C1-H20= 84.2812 F12-Si2-H20= 88.7449 C3-F12-H20= 78.5383 C5-H20-F12= 87.1029 H6-H20-F12=110.4004 H7-H20-F12= 79.505 H10-F12-H20= 90.7185 C13-Si2-H20=117.43 C13-F12-H20= 81.7122 C14-Si2-H20=111.936 H18-Si2-H20= 96.8074 H18-F12-H20= 77.2123 H19-Si2-H20=138.4616 H19-F12-H20=103.5136 Si2-C1-H21=109.958 C3-C1-H21=112.6136 C3-Si2-H21=100.8078 C4-C1-H21=100.8075 C4-Si2-H21= 68.315 C3-C4-H21= 93.2161 C5-C1-H21=110.1324 Si2-H21-C5= 70.477 C3-C5-H21= 91.7858 C4-C5-H21=102.0024 H6-C1-H21= 89.4426 Si2-H21-H6= 96.8715 C4-H6-H21= 77.8012 H6-C5-H21= 90.7211 H7-C1-H21=136.4576 H7-C4-H21= 72.1795 H7-C5-H21=135.3143 H7-H6-H21= 91.7578 C1-H21-H8= 79.4349 Si2-H21-H8= 72.0782 C3-H8-H21= 84.313 C4-H8-H21= 84.4725 H8-C5-H21= 80.8729 H8-H6-H21= 69.925 H9-C4-H21=152.5406 H9-C5-H21=127.7576 H9-H6-H21=102.6098 H9-H8-H21=116.4679 H10-Si2-H21=116.7686 H10-C4-H21=109.9297 H10-C5-H21=108.7192 H11-Si2-H21=106.9995 H11-C4-H21=102.8909 H11-H8-H21=100.4611 F12-C1-H21=134.0101 F12-Si2-H21=128.9377 C13-Si2-H21= 94.6242 C14-Si2-H21= 76.3499 C1-H21-H15=119.6753 Si2-H21-H15= 74.1252 C4-H21-H15= 95.819 C5-H21-H15=126.4231 H6-H21-H15=136.8899 H8-H21-H15= 82.318 C13-H15-H21= 81.9463 C14-H15-H21=116.946 H16-H15-H21=148.347 H17-H15-H21=110.9989 H18-Si2-H21= 87.2978 H18-H15-H21= 80.8305 H19-Si2-H21=119.7735 H20-C1-H21=106.8066 Si2-H21-H20= 70.98 C4-H21-H20= 92.1538 C5-H21-H20= 67.413 H6-H21-H20= 77.4928 H7-H20-H21= 92.1417 H8-H21-H20=113.916 F12-H20-H21=100.7108 H15-H21-H20=133.5875 Dihedral angles: C4-C3-Si2-C1= 9.37 C5-C1-Si2-C3= 15.57 C4-C5-C1-Si2= -37.18 C3-C4-C5-C1= 47.64 C5-C4-C3-Si2= -32.7 H6-C1-Si2-C3= 4.19 C4-H6-C1-Si2= -11.81 C3-C4-H6-C1= 24.31 H6-C4-C3-Si2= -26.93 H6-C5-C1-Si2=-160.45 H6-C5-C3-C1= 120.88 H6-C5-C3-Si2= 132.58 H6-C5-C4-C1= 123.81 H6-C5-C4-Si2= 149.06 H6-C5-C4-C3= 171.45 H7-C1-Si2-C3= 43.96 C4-H7-C1-Si2= -64.85 C3-C4-H7-C1= 76.51 H7-C4-C3-Si2= -59.97 H7-C5-C1-Si2= 81.72 H7-C5-C3-C1=-108.88 H7-C5-C3-Si2= -97.18 H7-C5-C4-C1=-119.06 H7-C5-C4-Si2= -93.82 H7-C5-C4-C3= -71.42 H6-H7-C1-Si2=-137.22 H6-H7-C1-C3=-107.28 H6-H7-C3-Si2= 92.68 H6-H7-C4-C1= 72.87 H6-H7-C4-Si2= 112.56 H6-H7-C4-C3= 149.37 H7-C5-H6-C1= 119.47 H7-C5-H6-C4=-118.64 H8-C3-Si2-C1= 38.2 H8-C4-C1-Si2=-101.97 H8-C4-C3-C1= 93.24 H8-C4-C3-Si2= 86.24 H8-C5-C1-Si2= -64.55 C3-H8-C5-C1= 76.43 C5-H8-C3-Si2= -61.37 H8-C4-C5-C1= -71.66 H8-C4-C5-Si2= -96.91 H8-C4-C5-C3=-119.3 H8-H6-C1-Si2= -39.17 C3-H8-H6-C1= 50.44 H6-H8-C3-Si2= -65.43 H8-C4-H6-C1= -95.55 H8-C5-H6-C1= -99.62 H6-C5-H8-C3=-170.89 H8-C4-C5-H6= 52.15 H8-C3-C1-H7= 88.91 H8-C4-H7-C1= -53.56 H8-C4-H7-C3=-130.06 H8-C5-H7-C1= 126.24 H7-C5-H8-C3= -53.33 H8-C4-C5-H7= 169.27 H8-H6-H7-C1= 72.11 H7-H6-H8-C3= -13.5 H8-C4-H7-H6= 19.31 H8-C5-H7-H6=-112.5 H9-C3-Si2-C1= -4.39 H9-C4-C1-Si2= 128.1 H9-C4-C3-C1=-149.14 H9-C4-C3-Si2=-156.14 H9-C5-C1-Si2= -31.49 C3-H9-C5-C1= 24.32 C5-H9-C3-Si2= -6.15 H9-C4-C5-C1= 171.51 H9-C4-C5-Si2= 146.26 H9-C4-C5-C3= 123.87 H9-H6-C1-Si2= -2.65 C3-H9-H6-C1= -0.18 H6-H9-C3-Si2= 3.06 H9-C4-H6-C1= 157.8 H9-C5-H6-C1=-147.01 H6-C5-H9-C3= 157.67 H9-C4-C5-H6= -64.68 H9-H7-C1-Si2= -68.88 C3-H9-H7-C1= 50.44 H7-H9-C3-Si2= -33.42 H9-C4-H7-C1=-170.94 H9-C4-H7-C3= 112.56 H9-C5-H7-C1= 140.37 H7-C5-H9-C3= -95.49 H9-C4-C5-H7= 52.44 H9-H7-H6-C1=-105.16 H6-H7-H9-C3= 114.25 H9-C4-H7-H6= -98.07 H9-C5-H7-H6= -98.37 H9-H8-C1-Si2= 88.63 H9-H8-C3-C1=-107.37 H9-H8-C3-Si2=-133.78 H9-C4-H8-C1= 153.64 H9-C4-H8-C3=-121.02 H9-H8-C5-C1= 149.1 H9-H8-C5-Si2= 110.52 H9-H8-C5-C3= 72.68 H9-C4-H8-C5= 119.86 H9-H8-H6-C1= 114.09 H9-C4-H8-H6= 98.28 H9-H8-C5-H6= -98.22 H8-H9-H7-C1= -13.75 H7-H9-H8-C3= 72.4 H9-H8-C5-H7= 19.34 H9-H8-H6-H7= 50.14 H10-C3-Si2-C1=-108.23 C4-H10-Si2-C1= 35.98 H10-C3-C4-C1= 109.1 H10-C3-C4-Si2= 116.1 H10-Si2-C1-C5= -8.75 H10-C3-C5-C1= 117.4 H10-C3-C5-Si2= 105.7 H10-C4-C5-C1= 76.23 C5-C4-H10-Si2= -59.97 H10-C3-C4-C5= 83.41 H10-Si2-C1-H6= -20.12 H10-C3-C1-H6= -87.47 H10-C4-H6-C1= 61.62 H6-C4-H10-Si2= -71.91 H10-C3-C4-H6= 89.17 H10-C5-H6-C1=-153.01 H10-Si2-C5-H6=-150.32 H10-C3-C5-H6=-121.72 H10-C4-C5-H6=-159.96 H10-Si2-C1-H7= 19.65 H10-C3-C1-H7= -42.89 H10-C4-H7-C1= 99.57 H7-C4-H10-Si2= -79.13 H10-C3-C4-H7= 56.13 H10-H7-C5-C1= -88.31 H10-Si2-C5-H7= 61.82 H10-C3-C5-H7= 8.52 H10-C4-C5-H7= -42.84 H10-H7-H6-C1= -71.56 H6-H7-H10-Si2= 74.79 H10-C3-H7-H6=-156.09 H10-C4-H7-H6= 172.44 H10-H7-C5-H6= 150.43 H10-Si2-C1-H8= -52.61 H10-C3-H8-C1= 104.46 H10-C4-H8-C1= -99.79 H8-C4-H10-Si2= 75.1 H10-C3-C4-H8=-157.66 H10-C5-H8-C1= -91.09 H10-Si2-C5-H8= -74.59 H10-C3-H8-C5= 69.49 H10-C4-H8-C5=-133.57 H10-C3-H8-H6= 65.44 H10-C4-H8-H6=-155.15 H10-C5-H8-H6= 156.24 H10-H7-C1-H8= 61.33 H10-H7-C5-H8= 37.93 H10-H7-H6-H8= 0.55 H9-H10-Si2-C1= 32.27 H9-C4-H10-Si2=-171.77 H10-C3-C4-H9= -40.04 H10-H9-C5-C1= 50.17 C5-H9-H10-Si2= -32.44 H10-C3-H9-C5= 106.68 H10-C4-H9-C5= 104.75 H10-H9-H6-C1= 24.33 H6-H9-H10-Si2= -33.96 H10-C3-H9-H6= 115.9 H10-C4-H9-H6= 129.89 H10-H9-C5-H6=-176.49 H10-H9-H7-C1= 78.06 H7-H9-H10-Si2= -58.46 H10-C3-H9-H7= 79.41 H10-C4-H9-H7= 82.44 H10-H9-C5-H7= -69.65 H10-H9-H7-H6= 141.87 H10-H9-H8-C1= -60.99 H8-H9-H10-Si2= 32.06 H10-C3-H8-H9= -2.91 H10-C4-H9-H8=-136.93 H10-H9-H8-C5= -77.24 H10-H9-H8-H6=-104.54 H11-C3-Si2-C1= 132.64 H11-C4-C1-Si2= -13.27 H11-C3-C4-C1=-131.84 H11-C3-C4-Si2=-124.84 H11-Si2-C1-C5= 33.45 H11-C3-C5-C1= -98.66 H11-C3-C5-Si2=-110.37 H11-C4-C5-C1= 33.72 C5-C4-H11-Si2= -9.25 H11-C3-C4-C5=-157.54 H11-Si2-C1-H6= 22.07 H11-C3-C1-H6= 108.27 H11-C4-H6-C1= -9.49 H6-C4-H11-Si2= 18.07 H11-C3-C4-H6=-151.77 H11-Si2-C5-H6=-110.09 H11-C3-C5-H6= 22.22 H11-C4-C5-H6= 157.54 H11-Si2-C1-H7= 61.84 H11-C3-C1-H7= 152.85 H11-C4-H7-C1= 79.19 H7-C4-H11-Si2= -44.98 H11-C3-C4-H7= 175.19 H11-Si2-C5-H7= 102.05 H11-C3-C5-H7= 152.45 H11-C4-C5-H7= -85.34 H11-C3-H7-H6= -41.9 H11-C4-H7-H6= 152.05 H8-H11-Si2-C1= 12.28 H11-C3-H8-C1=-141.62 H11-C4-H8-C1=-101.87 H8-C4-H11-Si2= 104.77 H11-C3-C4-H8= -38.6 H11-H8-C5-C1= 74.88 C5-H8-H11-Si2= -39.14 H11-C3-H8-C5=-176.59 H11-C4-H8-C5=-135.65 H11-H8-H6-C1= 50.79 H6-H8-H11-Si2= -43.17 H11-C3-H8-H6= 179.36 H11-C4-H8-H6=-157.23 H11-H8-C5-H6=-172.44 H11-H8-C1-H7= -90.9 H11-H8-C5-H7= -54.88 H11-H8-H6-H7= -13.16 H9-H11-Si2-C1= -25.9 H9-C4-H11-Si2=-148.91 H11-C3-C4-H9= 79.02 H11-H9-C5-C1= 11.84 C5-H9-H11-Si2= 9.58 H11-C3-H9-C5=-146.35 H11-C4-H9-C5= 149.81 H11-H9-H6-C1= -16.54 H6-H9-H11-Si2= 24.36 H11-C3-H9-H6=-137.13 H11-C4-H9-H6= 174.94 H11-H9-C5-H6= 145.19 H11-H9-H7-C1= 47.93 H7-H9-H11-Si2= -15.6 H11-C3-H9-H7=-173.62 H11-C4-H9-H7= 127.5 H11-H9-C5-H7=-107.97 H11-H9-H7-H6= 111.74 H9-H8-H11-Si2=-103.84 H11-C3-H8-H9= 111. H11-C4-H9-H8= -91.87 H11-H8-H9-C5= 103.46 H11-H8-H9-H6= 130.76 H11-H8-H9-H7= 97.71 H11-H10-Si2-C1= 107.26 H11-C3-H10-Si2= 124.17 H11-H10-C4-C1=-103.34 H11-H10-C4-Si2= -77.95 H11-C3-H10-C4=-122.49 H11-H10-C5-C1= -74.69 H11-H10-Si2-C5= 102.08 H11-C3-H10-C5=-158.64 H11-H10-C4-C5=-137.93 H11-H10-C4-H6=-149.86 H11-H10-C5-H6= 80.38 H11-H10-H7-C1= -46.54 H11-C3-H10-H7=-161.95 H11-H10-C4-H7=-157.08 H11-H10-H7-C5= -4.03 H11-H10-H7-H6= 15.09 H10-H11-H8-C1= 58.18 H8-H11-H10-Si2= -75.73 H11-H10-C4-H8= -2.85 H10-H11-H8-C5= 26.62 H10-H11-H8-H6= 22.59 H8-H11-H10-H7= -17.43 H11-C3-H10-H9=-105.27 H11-H10-C4-H9= 110.28 H11-H10-H9-C5=-102.32 H11-H10-H9-H6=-103.85 H11-H10-H9-H7=-128.34 H10-H11-H8-H9= -38.09 F12-Si2-C3-C1= 113.97 F12-Si2-C1-C4=-119.43 F12-C3-C4-C1= 23.68 F12-Si2-C3-C4= 123.35 F12-Si2-C1-C5= -98.06 F12-C3-C5-C1= 42.98 F12-Si2-C3-C5= 104.37 F12-C1-C5-C4= -70.23 F12-Si2-C5-C4=-121.51 F12-C3-C4-C5= -2.02 F12-Si2-C1-H6=-109.44 F12-C3-C1-H6=-142.84 F12-C1-H6-C4= -54.1 F12-Si2-C4-H6= 88.97 F12-C3-C4-H6= 3.75 F12-C1-C5-H6= 166.5 F12-Si2-C5-H6= 133.77 F12-C3-C5-H6= 163.86 F12-Si2-C1-H7= -69.67 F12-C3-C1-H7= -98.26 F12-Si2-C3-H7= 81.41 F12-C1-H7-C4= -94.77 F12-Si2-C4-H7= 45.66 F12-C3-C4-H7= -29.29 F12-C1-C5-H7= 48.67 F12-Si2-C5-H7= -14.09 F12-C3-C5-H7= -65.9 F12-C1-H7-H6=-167.13 F12-C3-H7-H6= 125.69 F12-Si2-C1-H8=-141.93 F12-C3-H8-C1= -7.97 F12-Si2-C3-H8= 152.17 F12-C1-C4-H8=-129.51 F12-Si2-C4-H8=-178.68 F12-C3-C4-H8= 116.92 F12-C1-C5-H8= -97.59 F12-Si2-C5-H8=-150.5 F12-C3-H8-C5= -42.93 F12-C1-H6-H8= -81.46 F12-C3-H8-H6= -46.99 F12-Si2-C3-H9= 109.59 F12-C1-C4-H9= 100.56 F12-Si2-C4-H9= -27.73 F12-C3-C4-H9=-125.46 F12-C1-C5-H9= -64.54 F12-Si2-C5-H9=-106.4 F12-C3-H9-C5= 36.21 F12-C1-H6-H9= -44.95 F12-C3-H9-H6= 45.42 F12-C1-H7-H9= -98.79 F12-C3-H9-H7= 8.94 F12-C1-H8-H9= 68.76 F12-C3-H8-H9=-115.34 F12-H10-C3-C1= -47.69 F12-Si2-C3-H10= 5.75 F12-H10-C4-C1= -6.02 F12-Si2-H10-C4= 145.37 F12-H10-C3-C4=-116.49 H10-F12-C1-C5= 28.54 F12-Si2-H10-C5= 114.58 F12-H10-C3-C5= -80.34 F12-H10-C4-C5= -40.61 H10-F12-C1-H6= 36.83 F12-H10-C4-H6= -52.54 F12-H10-C5-H6=-178.75 F12-H10-H7-C1= 49.39 F12-Si2-H10-H7= 93.79 F12-H10-C3-H7= -77.03 F12-H10-C4-H7= -59.76 F12-H10-H7-C5= 91.9 F12-H10-H7-H6= 111.02 H10-F12-C1-H8= -22.68 F12-H10-C3-H8=-131.57 F12-H10-C4-H8= 94.47 F12-H10-C5-H8= 123.41 H9-H10-F12-C1= -8.97 F12-Si2-H10-H9= 141.66 F12-H10-C3-H9=-133.71 F12-H10-C4-H9=-152.4 F12-H10-H9-C5= -7.14 F12-H10-H9-H6= -8.66 F12-H10-H9-H7= -33.15 F12-H10-H9-H8= 57.36 F12-Si2-C3-H11=-113.39 F12-C1-C4-H11= -40.8 F12-Si2-H11-C4= 113.6 F12-C3-H11-C4=-154.4 F12-C1-H8-H11= -9.7 F12-Si2-H11-H8= 140.11 F12-C3-H11-H8=-137.16 F12-Si2-H11-H9= 101.92 F12-C3-H11-H9= 177.73 H11-H10-F12-C1= 73.98F12-Si2-H10-H11=-143.34 F12-H10-C3-H11= 121.02 F12-H10-H11-C4= -97.05 F12-H10-H11-H8= -96.13 F12-H10-H11-H9=-122.45 C13-Si2-C3-C1=-125.42 C13-Si2-C1-C4= 119.66 C13-Si2-C3-C4=-116.05 C13-Si2-C1-C5= 141.03 C13-Si2-C3-C5=-135.03 C13-Si2-C5-C4= 82.99 C13-Si2-C1-H6= 129.65 C13-Si2-C4-H6=-113.3 C13-Si2-C5-H6= -21.74 C13-Si2-C1-H7= 169.42 C13-Si2-C3-H7=-157.98 C13-Si2-C4-H7=-156.61 C13-Si2-C5-H7=-169.59 C13-Si2-C1-H8= 97.16 C13-Si2-C3-H8= -87.22 C13-Si2-C4-H8= -20.96 C13-Si2-C5-H8= 54. C13-Si2-C3-H9=-129.81 C13-Si2-C4-H9= 129.99 C13-Si2-C5-H9= 98.1 C13-Si2-C3-H10= 126.35 C13-Si2-H10-C4=-108.47 C13-Si2-H10-C5=-139.26 C13-Si2-H10-H7=-160.05 C13-Si2-H10-H9=-112.18 C13-Si2-C3-H11= 7.22 C13-Si2-H11-C4=-136.07 C13-Si2-H11-H8=-109.57 C13-Si2-H11-H9=-147.75C13-Si2-H10-H11= -37.18 C13-Si2-F12-C1= 127.67 C13-F12-C3-C1= -77.44 C13-Si2-F12-C3=-127.46 C13-F12-C1-C4= 90.42 C13-F12-C3-C4=-101.58 C13-F12-C1-C5= 123.63 C13-F12-C3-C5=-102.75 C13-F12-C1-H6= 131.92 C13-F12-C1-H7= 144.62 C13-F12-C3-H7=-124.03 C13-F12-C1-H8= 72.41 C13-F12-C3-H8= -68.99 C13-F12-C3-H9=-131.77C13-Si2-F12-H10=-129.89 C13-F12-H10-C3= -25.7 C13-F12-H10-C4= -62.89 C13-F12-H10-C5= -82.62 C13-F12-H10-H7=-104.75 C13-F12-H10-H9= -77.31 C13-F12-C3-H11= 51.18C13-F12-H10-H11= 5.64 C14-Si2-C3-C1=-102.09 C14-Si2-C1-C4= 94.7 C14-Si2-C3-C4= -92.71 C14-Si2-C1-C5= 116.07 C14-Si2-C3-C5=-111.69 C14-Si2-C5-C4= 69.48 C14-Si2-C1-H6= 104.69 C14-Si2-C4-H6=-105.54 C14-Si2-C5-H6= -35.25 C14-Si2-C1-H7= 144.46 C14-Si2-C3-H7=-134.65 C14-Si2-C4-H7=-148.86 C14-Si2-C5-H7= 176.89 C14-Si2-C1-H8= 72.2 C14-Si2-C3-H8= -63.89 C14-Si2-C4-H8= -13.2 C14-Si2-C5-H8= 40.49 C14-Si2-C3-H9=-106.47 C14-Si2-C4-H9= 137.75 C14-Si2-C5-H9= 84.58 C14-Si2-C3-H10= 149.69 C14-Si2-H10-C4= -75.25 C14-Si2-H10-C5=-106.04 C14-Si2-H10-H7=-126.83 C14-Si2-H10-H9= -78.96 C14-Si2-C3-H11= 30.55 C14-Si2-H11-C4=-111.76 C14-Si2-H11-H8= -85.26 C14-Si2-H11-H9=-123.44C14-Si2-H10-H11= -3.96 C14-Si2-F12-C1= 129.56 C14-Si2-F12-C3=-125.57C14-Si2-F12-H10=-128. C14-C13-Si2-C1= -59.68 C14-C13-Si2-C3= 54.57 C14-C13-Si2-C4= 16.12 C14-C13-Si2-C5= -26.53C14-C13-Si2-H10= 80.77C14-C13-Si2-H11= 57.37 C14-C13-F12-C1= -36.42C14-C13-Si2-F12= 177.18 C14-C13-F12-C3= 26.69 C14-C13-F12-H10= 36.75 H15-C13-Si2-C1= -35.47 H15-C13-Si2-C3= 78.77 H15-C13-Si2-C4= 40.33 H15-C13-Si2-C5= -2.32H15-C13-Si2-H10= 104.98 H15-C13-Si2-H11= 81.58 H15-C13-F12-C1= -2.75H15-C13-Si2-F12=-158.61 H15-C13-F12-C3= 60.37H15-C13-F12-H10= 70.42 H15-C14-Si2-C1= 3.31 H15-C14-Si2-C3= 101.7 H15-C14-Si2-C4= 67.63 H15-C14-Si2-C5= 36.41 H15-C14-Si2-H10= 115.94H15-C14-Si2-H11= 113.3 H15-C14-Si2-F12=-129.17 H15-C14-C13-Si2= 61.45H15-C14-C13-F12= 64.55 H16-C13-Si2-C1= -60.67 H16-C13-Si2-C3= 53.57 H16-C13-Si2-C4= 15.13 H16-C13-Si2-C5= -27.53 H16-C13-Si2-H10= 79.77H16-C13-Si2-H11= 56.38 H16-C13-F12-C1= -68.61 H16-C13-Si2-F12= 176.19 H16-C13-F12-C3= -5.49H16-C13-F12-H10= 4.57 H16-C14-Si2-C1= 130.96 H16-C14-Si2-C3=-130.65 H16-C14-Si2-C4=-164.72 H16-C14-Si2-C5= 164.06H16-C14-Si2-H10=-116.41H16-C14-Si2-H11=-119.05 H16-C14-Si2-F12= -1.52H16-C14-C13-Si2=-178.69H16-C14-C13-F12=-175.59 H16-H15-C13-Si2=-159.37H16-H15-C13-F12=-175.24H16-C14-H15-C13=-122.72 H17-H11-Si2-C1= 95.06 H17-H11-C3-C1= 12.59 H17-H11-C3-Si2= -32.54 H17-H11-C4-C1= -54.45 H17-H11-C4-Si2= -64.54 H17-H11-C3-C4= 86.09 H17-H11-Si2-C5= 113.14 H17-H11-C3-C5= 64.18 H17-H11-C4-C5= -73.79 H17-H11-C4-H6= -46.47 H17-H11-C3-H7= 97.3 H17-H11-C4-H7=-109.52 H17-H11-H8-C1= -79.61 H17-H11-C3-H8= 68.85 H17-H11-C4-H8= 40.23 H17-H11-H8-C5=-111.18 H17-H11-H8-H6=-115.2 H17-H11-C3-H9= 113.96 H17-H11-C4-H9= 146.55 H17-H11-H9-C5= -57.56 H17-H11-H9-H6= -42.78 H17-H11-H9-H7= -82.74 H17-H11-H8-H9=-175.88H17-H11-H10-Si2= 1.4 H17-H11-C3-H10=-152.62 H17-H11-H10-C4= 78.05 H17-H11-H10-C5= 58.23 H17-H11-H10-H7= 59.71 H17-H11-H10-H9= 103.45H17-H11-Si2-F12=-137.11 H17-H11-C3-F12= -68.32H17-H11-H10-F12= -19. H17-C13-Si2-C1= -83.17 H17-C13-Si2-C3= 31.08 H17-C13-Si2-C4= -7.37 H17-C13-Si2-C5= -50.02 H17-C13-Si2-H10= 57.28H17-C13-Si2-H11= 33.88 C13-H17-H11-C3= 45.59 C13-H17-H11-C4= 86.68 C13-H17-H11-H8= 103.94 C13-H17-H11-H9= 100.95 C13-H17-H11-H10= 21.63 H17-C13-F12-C1= -65.79H17-C13-Si2-F12= 153.69 H17-C13-F12-C3= -2.67H17-C13-F12-H10= 7.39F12-C13-H17-H11= -11.75 H17-C14-Si2-C1=-103.87 H17-C14-Si2-C3= -5.48 H17-C14-Si2-C4= -39.55 H17-C14-Si2-C5= -70.77H17-C14-Si2-H10= 8.76C14-H17-H11-Si2= 7.44 C14-H17-H11-C3= 30.03 C14-H17-H11-C4= 71.11 C14-H17-H11-H8= 88.37 C14-H17-H11-H9= 85.38C14-H17-H11-H10= 6.07H17-C14-Si2-F12= 123.65 H17-C14-C13-Si2= -58.83C13-C14-H17-H11= 23.94H17-C14-C13-F12= -55.73 H15-H17-H11-Si2= -34.15 H15-H17-H11-C3= -11.56 H15-H17-H11-C4= 29.53 H15-H17-H11-H8= 46.78 H15-H17-H11-H9= 43.79H15-H17-H11-H10= -35.52 H15-H17-C13-Si2= 95.54H15-H17-C13-F12= 114.24H15-C14-H17-H11= -99.14 H17-C14-H15-C13= 123.04H16-H17-H11-Si2= 42.58 H16-H17-H11-C3= 65.17 H16-H17-H11-C4= 106.26 H16-H17-H11-H8= 123.51 H16-H17-H11-H9= 120.52 H16-H17-H11-H10= 41.21H16-H17-C13-Si2= 161.56H16-H17-C13-F12=-179.74 H16-C14-H17-H11= 146.65H17-C14-H16-C13=-122.78H15-H16-H17-H11= -96.63 H15-H16-H17-C13= -75.5 H17-C14-H16-H15= 114.39 H18-Si2-C3-C1=-124.2 H18-Si2-C1-C4= 142.92 H18-Si2-C3-C4=-114.82 H18-Si2-C1-C5= 164.29 H18-Si2-C3-C5=-133.81 H18-Si2-C5-C4= 120.98 H18-Si2-C1-H6= 152.91 H18-Si2-C4-H6= -85.91 H18-Si2-C5-H6= 16.26 H18-Si2-C1-H7=-167.32 H18-Si2-C3-H7=-156.76 H18-Si2-C4-H7=-129.22 H18-Si2-C5-H7=-131.6 H18-Si2-C1-H8= 120.42 H18-Si2-C3-H8= -86. H18-Si2-C4-H8= 6.43 H18-Si2-C5-H8= 91.99 H18-Si2-C3-H9=-128.58 H18-Si2-C4-H9= 157.39 H18-Si2-C5-H9= 136.09 H18-Si2-C3-H10= 127.57 H18-Si2-H10-C4=-129.92 H18-Si2-H10-C5=-160.71 H18-Si2-H10-H7= 178.51 H18-Si2-H10-H9=-133.62 H18-Si2-C3-H11= 8.44 H18-Si2-H11-C4=-136.59 H18-Si2-H11-H8=-110.09 H18-Si2-H11-H9=-148.27H18-Si2-H10-H11= -58.63 H18-Si2-F12-C1= 106.24 H18-F12-C3-C1= -69.18 H18-Si2-F12-C3=-148.89 H18-F12-C1-C4= 113.04 H18-F12-C3-C4= -93.32 H18-F12-C1-C5= 146.24 H18-F12-C3-C5= -94.5 H18-F12-C1-H6= 154.53 H18-F12-C1-H7= 167.24 H18-F12-C3-H7=-115.77 H18-F12-C1-H8= 95.02 H18-F12-C3-H8= -60.73 H18-F12-C3-H9=-123.51 H18-Si2-F12-H10=-151.32 H18-F12-H10-C3= -20.67 H18-F12-H10-C4= -57.86 H18-F12-H10-C5= -77.59 H18-F12-H10-H7= -99.72 H18-F12-H10-H9= -72.28 H18-F12-C3-H11= 59.43H18-F12-H10-H11= 10.67 H18-C13-Si2-C1= 64.01 H18-C13-Si2-C3= 178.25 H18-C13-Si2-C4= 139.81 H18-C13-Si2-C5= 97.15 H18-C13-Si2-H10=-155.54H18-C13-Si2-H11=-178.94 H18-C13-F12-C1= 93.79 H18-C13-Si2-F12= -59.13 H18-C13-F12-C3= 156.91H18-C13-F12-H10= 166.97 C14-H18-Si2-C1= -91.41 C14-H18-Si2-C3= 30.49 C14-H18-Si2-C4= -26.94 C14-H18-Si2-C5= -78.68C14-H18-Si2-H10= 74.41C14-H18-Si2-H11= 34.26 C14-H18-F12-C1= -61.71C14-H18-Si2-F12= 157.28 C14-H18-F12-C3= -4.69 C14-H18-F12-H10= 2.94H18-C13-C14-Si2=-122.47 H15-H18-Si2-C1= -65.76 H15-H18-Si2-C3= 56.14 H15-H18-Si2-C4= -1.29 H15-H18-Si2-C5= -53.03 H15-H18-Si2-H10= 100.06H15-H18-Si2-H11= 59.91 H15-H18-F12-C1= -35.33 H15-H18-Si2-F12=-177.07 H15-H18-F12-C3= 21.69H15-H18-F12-H10= 29.32 H15-C14-H18-Si2= 88.38H15-C14-H18-F12= 101.16H18-C13-C14-H15= -61.02 H16-H18-Si2-C1= -98.39 H16-H18-Si2-C3= 23.51 H16-H18-Si2-C4= -33.91 H16-H18-Si2-C5= -85.66H16-H18-Si2-H10= 67.44H16-H18-Si2-H11= 27.29 H16-H18-F12-C1= -77.22H16-H18-Si2-F12= 150.31 H16-H18-F12-C3= -20.2 H16-H18-F12-H10= -12.57H16-C14-H18-Si2=-163.86H16-C14-H18-F12=-151.08 H18-C13-C14-H16= 58.84H15-H16-H18-Si2= 54.72H15-H16-H18-F12= 75.15 H18-C13-H15-H16= 91.22H18-C14-H16-H15= -98.87H18-Si2-H11-H17= -27.3 H18-C13-H17-H11=-160.65H17-C14-H18-Si2= -38.72H18-C14-H17-H11= 24.9 H17-C14-H18-F12= -25.95H18-C13-C14-H17= 178.7 H17-H15-H18-Si2= -67.47 H18-H15-H17-H11= 74.19H17-H15-H18-F12= -69.18H18-C13-H17-H15= -34.66 H18-C14-H17-H15= 124.04H17-H16-H18-Si2= -2.96H18-H16-H17-H11= -29.88 H17-H16-H18-F12= 17.47H18-C13-H17-H16= 31.36H18-C14-H17-H16=-121.75 H18-H16-H17-H15= 66.75 H19-Si2-C3-C1=-149.92 H19-Si2-C1-C4= 121.64 H19-Si2-C3-C4=-140.55 H19-Si2-C1-C5= 143.01 H19-Si2-C3-C5=-159.53 H19-Si2-C5-C4= 46.94 H19-Si2-C1-H6= 131.63 H19-Si2-C4-H6=-145.56 H19-Si2-C5-H6= -57.79 H19-Si2-C1-H7= 171.4 H19-Si2-C3-H7= 177.51 H19-Si2-C4-H7= 171.13 H19-Si2-C5-H7= 154.35 H19-Si2-C1-H8= 99.15 H19-Si2-C3-H8=-111.72 H19-Si2-C4-H8= -53.22 H19-Si2-C5-H8= 17.95 H19-Si2-C3-H9=-154.31 H19-Si2-C4-H9= 97.73 H19-Si2-C5-H9= 62.04 H19-Si2-C3-H10= 101.85 H19-Si2-H10-C4=-126.29 H19-Si2-H10-C5=-157.09 H19-Si2-H10-H7=-177.87 H19-Si2-H10-H9=-130. H19-Si2-C3-H11= -17.28 H19-Si2-H11-C4=-159.17 H19-Si2-H11-H8=-132.66 H19-Si2-H11-H9=-170.85 H19-Si2-H10-H11= -55.01 H19-Si2-F12-C1= 147.94 H19-F12-C3-C1=-100.04 H19-Si2-F12-C3=-107.19 H19-F12-C1-C4= 83.36 H19-F12-C3-C4=-124.19 H19-F12-C1-C5= 116.57 H19-F12-C3-C5=-125.36 H19-F12-C1-H6= 124.86 H19-F12-C1-H7= 137.56 H19-F12-C3-H7=-146.64 H19-F12-C1-H8= 65.34 H19-F12-C3-H8= -91.6 H19-F12-C3-H9=-154.38H19-Si2-F12-H10=-109.62 H19-F12-H10-C3= -47.51 H19-F12-H10-C4= -84.69 H19-F12-H10-C5=-104.42 H19-F12-H10-H7=-126.55 H19-F12-H10-H9= -99.11 H19-F12-C3-H11= 28.57 H19-F12-H10-H11= -16.17 H19-C13-Si2-C1= 177.19 H19-C13-Si2-C3= -68.57 H19-C13-Si2-C4=-107.02 H19-C13-Si2-C5=-149.67H19-C13-Si2-H10= -42.37 H19-C13-Si2-H11= -65.76 H19-C13-F12-C1=-160.67H19-C13-Si2-F12= 54.05 H19-C13-F12-C3= -97.56H19-C13-F12-H10= -87.5 C14-H19-Si2-C1= -37.4 C14-H19-Si2-C3= 87.4 C14-H19-Si2-C4= 60.08 C14-H19-Si2-C5= 28.7 C14-H19-Si2-H10= 113.37C14-H19-Si2-H11= 80.74 C14-H19-F12-C1= -0.45 C14-H19-Si2-F12=-162.09 C14-H19-F12-C3= 56.63C14-H19-F12-H10= 73.46 H19-C13-C14-Si2= 121.68H15-C14-H19-Si2= 41.85H15-C14-H19-F12= 31.42 H19-C13-C14-H15=-176.87 H16-H19-Si2-C1= -31.23 H16-H19-Si2-C3= 93.57 H16-H19-Si2-C4= 66.24 H16-H19-Si2-C5= 34.86H16-H19-Si2-H10= 119.53 H16-H19-Si2-H11= 86.9 H16-H19-F12-C1= 13.51H16-H19-Si2-F12=-155.92 H16-H19-F12-C3= 70.59H16-H19-F12-H10= 87.42H16-C14-H19-Si2= 165.89 H16-C14-H19-F12= 155.46H19-C13-C14-H16= -57.01H15-H16-H19-Si2= 5.19 H15-H16-H19-F12= -12.59H19-C13-H15-H16= -28.84H19-C14-H16-H15=-146.3 H17-H19-Si2-C1= -62.94 H17-H19-Si2-C3= 61.86 H17-H19-Si2-C4= 34.53 H17-H19-Si2-C5= 3.15H17-H19-Si2-H10= 87.82H17-H19-Si2-H11= 55.19 H19-H17-H11-C3= 71.03 H19-H17-H11-C4= 112.11 H19-H17-H11-H8= 129.37 H19-H17-H11-H9= 126.38H19-H17-H11-H10= 47.07 H17-H19-F12-C1= -26.98 H17-H19-Si2-F12= 172.37 H17-H19-F12-C3= 30.1 H17-H19-F12-H10= 46.92 F12-H19-H17-H11= -44.57H19-C13-H17-H11= 78.37H17-C14-H19-Si2= -86.33 H19-C14-H17-H11= 49.06H17-C14-H19-F12= -96.76H19-C13-C14-H17= 62.85 H15-H17-H19-Si2= 69.73H15-H17-H19-F12= 74.24H19-C13-H17-H15=-155.64 H19-C14-H17-H15= 148.19H17-H16-H19-Si2= -52.48H19-H16-H17-H11= 6.12 H17-H16-H19-F12= -70.26H19-C13-H17-H16= -89.62H19-C14-H17-H16= -97.6 H19-H16-H17-H15= 102.75 H18-H19-Si2-C1= 31.86 H18-H19-Si2-C3= 156.66 H18-H19-Si2-C4= 129.33 H18-H19-Si2-C5= 97.95H18-H19-Si2-H10=-177.38 H18-H19-Si2-H11= 149.99 H18-H19-F12-C1= 56.91H18-H19-Si2-F12= -92.84 H18-H19-F12-C3= 113.99H18-H19-F12-H10= 130.81H19-C13-H18-Si2=-114.46 H19-C13-H18-F12= -85.72H18-H19-C14-Si2= -72.71H19-C13-H18-C14= 118.74 H15-H18-H19-Si2= -76.9 H15-H18-H19-F12=-112. H19-C13-H18-H15= 142.53 H18-H19-C14-H15= -30.86H19-C13-H18-H16= 95.43H18-H19-C14-H16= 93.18 H18-H19-H16-H15= -57.32H18-H19-H17-H11=-117.91H18-H19-C14-H17=-159.04 H19-H18-H15-H17= 0.9 H18-H19-H16-H17=-114.98 H20-C1-Si2-C3= 138.27 H20-C1-C4-Si2=-109.86 H20-C1-C4-C3=-102.81 H20-Si2-C3-C4= 25.98 H20-C1-C5-Si2=-123.33 H20-C1-C5-C3=-134.91 H20-C5-C3-Si2= -7.54 H20-C1-C5-C4=-160.51 C4-C5-H20-Si2= -14.49 H20-C5-C4-C3= 35.54 H6-H20-Si2-C3= -18.7 H20-C1-H6-C4=-149.14 C4-H6-H20-Si2= 5.58 H20-H6-C4-C3= 12.68 H20-C1-C5-H6= 76.22 H6-C5-H20-Si2=-152.61 H20-C5-H6-C4= 148.86 H20-C1-H7-C3=-144.07 H7-H20-Si2-C3= 18.77 H20-C1-H7-C4=-178.98 C4-H7-H20-Si2= -42.99 H20-H7-C4-C3= 76.05 H20-C1-C5-H7= -41.61 H7-C5-H20-Si2= 100.75 H20-C5-H7-C3=-102.68 H20-C5-H7-C4=-136.27 H20-C1-H7-H6= 108.65 H6-H7-H20-Si2=-107.48 H20-H7-H6-C4= 103.51 H20-C5-H7-H6= 103.71 H20-C1-C3-H8= 152.57 H20-Si2-C3-H8= 54.81 H20-C1-C4-H8= 148.17 H20-Si2-C4-H8= 97.96 H20-C1-C5-H8= 172.12 H8-C5-H20-Si2= -49.92 H20-C5-H8-C3= 80.76 H20-C5-C4-H8= -83.76 H20-C1-H6-H8=-176.5 H8-H6-H20-Si2= -19.78 H20-H6-H8-C3= 49.06 H20-H6-C4-H8=-107.18 H20-C5-H8-H6=-108.34 H20-H7-C3-H8= -89.7 H20-H7-C4-H8= -54.01 H20-H7-H6-H8= 97.72 H20-C1-C3-H9= 108.08 H20-Si2-C3-H9= 12.22 H20-C1-C4-H9= 18.24 H20-Si2-C4-H9=-111.09 H20-C1-C5-H9=-154.82 H9-C5-H20-Si2= 11.33 H20-C5-H9-C3= -6.59 H20-C5-C4-H9= 159.41 H20-C1-H6-H9=-139.98 H9-H6-H20-Si2= 20.04 H20-H6-H9-C3= -15.82 H20-H6-C4-H9= 146.17 H20-C5-H9-H6=-164.25 H20-C1-H7-H9= 176.99 H9-H7-H20-Si2= -47.53 H20-H7-H9-C3= 52.04 H20-H7-C4-H9=-171.39 H20-C5-H9-H7= 88.91 H20-H7-H9-H6= -62.21 H20-C1-H8-H9= -51.02 H20-C5-H8-H9= 153.44 H20-H6-H8-H9= 112.71 H20-H7-H9-H8= -12.15 H20-C1-Si2-H10= 113.96 H20-C1-C3-H10= 20.77 H20-Si2-C3-H10= -91.62 H20-C1-C4-H10= -76.52 H20-Si2-H10-C4= 58.8 H20-C1-C5-H10=-116.27 H10-Si2-H20-C5= -35.19 H20-C5-C3-H10= 98.16 H20-C5-C4-H10= 64.13 H10-Si2-H20-H6= -45.67 H20-H6-C4-H10= 49.99 H20-C1-H7-H10=-130.49 H10-Si2-H20-H7= -8.2 H20-H7-C3-H10= 126.37 H20-H7-C4-H10= 99.12 H20-C5-H7-H10=-105.85 H20-Si2-H10-H9= 55.1 H20-C5-H9-H10= 19.26 H20-H6-H9-H10= 8.7 H20-H7-H9-H10= 79.66 H20-C1-Si2-H11= 156.15 H20-C1-C3-H11=-143.49 H20-Si2-C3-H11= 149.25 H20-C1-C4-H11=-123.13 H20-Si2-H11-C4= -1.8 H11-Si2-H20-C5= 7.33 H20-C5-C3-H11=-117.9 H20-C5-C4-H11= 21.63 H11-Si2-H20-H6= -3.16 H20-H6-C4-H11= -21.12 H11-Si2-H20-H7= 34.31 H20-H7-C3-H11=-119.44 H20-H7-C4-H11= 78.73 H20-C1-H8-H11=-129.48 H20-Si2-H11-H8= 24.7 H20-C5-H8-H11= 79.22 H20-H6-H8-H11= 49.41 H20-Si2-H11-H9= -13.48 H20-C5-H9-H11= -19.07 H20-H6-H9-H11= -32.17 H20-H7-H9-H11= 49.53H20-Si2-H10-H11= 130.09 H20-C5-H10-H11= -99.59 H20-H7-H10-H11= -66.79 H20-C1-Si2-F12= 24.64 H20-C1-C3-F12= -34.6 H20-Si2-F12-C3= 114.34 H20-F12-C3-C4= -16.16 F12-Si2-H20-C5=-119.09 H20-C5-C3-F12= 23.74 F12-H20-C5-C4= -43.05 F12-Si2-H20-H6=-129.57 H6-H20-F12-C3= 20.25 F12-H20-H6-C4= -21.13 F12-H20-C5-H6= 178.82 F12-Si2-H20-H7= -92.1 H20-H7-C3-F12= 48.15 F12-H20-H7-C4= -76.73 F12-H20-C5-H7= 72.19 F12-H20-H7-H6=-141.22 H20-F12-C3-H8= 16.43 F12-H20-C5-H8= -78.49 F12-H20-H6-H8= -46.49 H20-F12-C3-H9= -46.35 F12-H20-C5-H9= -17.24 F12-H20-H6-H9= -6.67 F12-H20-H7-H9= -81.26 H20-C1-F12-H10= 140.67H20-Si2-F12-H10= 111.91 H20-F12-H10-C3= 55.99 H20-F12-H10-C4= 18.81 H20-C5-H10-F12= 1.29 H10-F12-H20-H6= 1.71 H20-H7-H10-F12= 29.14 H20-F12-H10-H9= 4.38 H20-F12-C3-H11= 136.6 H20-F12-H10-H11= 87.33 H20-C1-Si2-C13= -96.27 C13-Si2-H20-C5= 133.81 C13-Si2-H20-H6= 123.32 C13-Si2-H20-H7= 160.79 H20-C1-F12-C13=-124.23 H20-Si2-C13-F12= 96.92 C13-F12-H20-C5= 89.93 C13-F12-H20-H6= 90.42 C13-F12-H20-H7= 115.65 H20-C1-Si2-C14=-121.23 C14-Si2-H20-C5= 102.72 C14-Si2-H20-H6= 92.24 C14-Si2-H20-H7= 129.71H20-Si2-C13-C14= -85.89 H20-F12-C13-C14= -54.14H20-Si2-C13-H15= -61.68H20-F12-C13-H15= -20.47 H20-Si2-C14-H15= -18.01H20-Si2-C13-H16= -86.89H20-F12-C13-H16= -86.33 H20-Si2-C14-H16= 109.64H20-Si2-H11-H17= 107.48H20-Si2-C13-H17=-109.38 H20-F12-C13-H17= -83.51H20-Si2-C14-H17=-125.19 H20-C1-Si2-H18= -73.01 H18-Si2-H20-C5= 149.03 H18-Si2-H20-H6= 138.54 H18-Si2-H20-H7= 176.01 H20-C1-F12-H18=-101.62H20-Si2-H18-F12= 88.98 H18-F12-H20-C5= 111.3 H18-F12-H20-H6= 111.79 H18-F12-H20-H7= 137.02H20-Si2-C13-H18= 37.79 H20-F12-C13-H18= 76.07H20-Si2-H18-C14=-113.74H20-F12-H18-C14= -83.17 H20-Si2-H18-H15= -88.09H20-F12-H18-H15= -56.79H20-Si2-H18-H16=-120.72 H20-F12-H18-H16= -98.68 H20-C1-Si2-H19= -94.29 H19-Si2-H20-C5= 152.06 H19-Si2-H20-H6= 141.58 H19-Si2-H20-H7= 179.05 H20-C1-F12-H19=-131.3 H20-Si2-H19-F12= 88.31 H19-F12-H20-C5= 89.31 H19-F12-H20-H6= 89.81 H19-F12-H20-H7= 115.04H20-Si2-C13-H19= 150.97H20-F12-C13-H19=-178.39 H20-Si2-H19-C14= -73.78H20-F12-H19-C14= -16.8 H20-Si2-H19-H16= -67.62 H20-F12-H19-H16= -2.84H20-Si2-H19-H17= -99.33H20-F12-H19-H17= -43.33 H20-Si2-H19-H18= -4.53H20-F12-H19-H18= 40.56 H21-C1-Si2-C3=-101.98 H21-C1-C4-Si2= 107.95 H21-C1-C4-C3= 115. H21-Si2-C3-C4= -15.01 H21-C1-C5-Si2= 117.43 H21-C1-C5-C3= 105.85 C5-H21-Si2-C3= 41.21 H21-C1-C5-C4= 80.25 C4-C5-H21-Si2= -63.31 H21-C5-C4-C3= 75.94 H6-H21-Si2-C3= 39.02 H21-C1-H6-C4= 103.66 C4-H6-H21-Si2= -36.27 H21-H6-C4-C3= 50.62 H21-C1-C5-H6= -43.01 H6-C5-H21-Si2=-175.12 H21-C5-H6-C4= 103.17 H21-C1-H7-C3= 100.24 H21-Si2-C3-H7= -56.95 H21-C1-H7-C4= 65.32 H21-Si2-C4-H7= -77.52 H21-C4-H7-C3= -90.74 H21-C1-C5-H7=-160.85 H7-C5-H21-Si2= 70.23 H21-C5-H7-C3= -97.82 H21-C5-H7-C4=-131.4 H21-C1-H7-H6= -7.04 H7-H6-H21-Si2= 28.16 H21-H6-H7-C3= -59.67 H21-H6-H7-C4= -75.74 H21-C5-H7-H6= 108.57 H8-H21-C1-Si2= 75.2 H21-C1-C3-H8= -43.83 H21-Si2-C3-H8= 13.82 H21-C1-C4-H8= 5.98 H21-Si2-C4-H8= 58.13 H21-H8-C4-C3= -87.62 H21-C1-C5-H8= 52.89 H8-C5-H21-Si2= -82.79 H21-C5-H8-C3= 98.76 H21-C5-C4-H8= -43.36 H21-C1-H6-H8= 76.3 H8-H6-H21-Si2= -62.55 H21-H6-H8-C3= 77.9 H21-H6-C4-H8= -69.25 H21-C5-H8-H6= -90.34 H8-H21-C1-H7= -51.17 H21-H8-C3-H7= 62.1 H21-H8-C4-H7= 38.96 H21-C1-C3-H9= -88.33 H21-Si2-C3-H9= -28.77 H21-C1-C4-H9=-123.95 H21-Si2-C4-H9=-150.92 H21-C4-H9-C3=-154.71 H21-C1-C5-H9= 85.94 H9-C5-H21-Si2= -74.81 H21-C5-H9-C3= 60.74 H21-C5-C4-H9=-160.19 H21-C1-H6-H9= 112.82 H9-H6-H21-Si2= -38.04 H21-H6-H9-C3= 24.72 H21-H6-C4-H9=-175.9 H21-C5-H9-H6= -96.93 H21-C1-H7-H9= 61.3 H21-C4-H9-H7= -54.76 H21-C5-H9-H7= 156.23 H21-H6-H7-H9=-103. H9-H8-H21-C1= 24.03 H9-H8-H21-Si2= 70.53 H21-H8-H9-C3= -70.84 H21-H8-C4-H9= 151.36 H21-C5-H8-H9= 171.44 H21-H6-H8-H9= 141.55 H21-H8-H9-H7= 1.55 H21-C1-Si2-H10=-126.3 H21-C1-C3-H10=-175.63 H21-Si2-C3-H10=-132.61 H21-C1-C4-H10= 141.29 H21-Si2-H10-C4= 14. H21-C4-C3-H10= 128.58 H21-C1-C5-H10= 124.5 H10-Si2-H21-C5= 20.87 H21-C5-C3-H10= 144.33 H21-C5-C4-H10= 104.53 H10-Si2-H21-H6= 18.68 H21-H6-C4-H10= 87.92 H21-C1-H7-H10= 113.81 H21-Si2-H10-H7= -37.58 H21-C4-H10-H7= 67.89 H21-C5-H7-H10=-100.99 H21-H6-H7-H10= -69.4 H10-Si2-H21-H8= -31.32 H21-H8-C3-H10= 118.9 H21-H8-C4-H10=-102.07 H21-Si2-H10-H9= 10.29 H21-C4-H10-H9= 160.53 H21-C5-H9-H10= 86.59 H21-H6-H9-H10= 49.23 H21-H8-H9-H10= -69.94 H21-C1-Si2-H11= -84.1 H21-C1-C3-H11= 20.11 H21-Si2-C3-H11= 108.26 H21-C1-C4-H11= 94.68 H21-Si2-H11-C4= -39.77 H21-C4-C3-H11=-112.36 H11-Si2-H21-C5= 63.91 H21-C5-C3-H11= -71.73 H21-C5-C4-H11= 62.03 H11-Si2-H21-H6= 61.72 H21-H6-C4-H11= 16.82 H11-H8-H21-C1= -58.45 H21-Si2-H11-H8= -13.27 H21-H8-C3-H11=-127.19 H21-H8-C4-H11=-104.16 H21-C5-H8-H11= 97.22 H21-H6-H8-H11= 78.25 H21-Si2-H11-H9= -51.45 H21-C4-H11-H9=-178.93 H21-C5-H9-H11= 48.26 H21-H6-H9-H11= 8.36 H21-H8-H11-H9= 115.17 H21-Si2-H10-H11= 85.29 H21-C4-H10-H11= -89.19 H21-C5-H10-H11= -50.52 H21-H8-H11-H10= 77.08 H21-C1-Si2-F12= 144.39 H21-C1-C3-F12= 129. H21-Si2-F12-C3= 122.95 H21-C4-C3-F12= 43.16 F12-Si2-H21-C5= -85.21 H21-C5-C3-F12= 69.91 F12-Si2-H21-H6= -87.4 F12-C1-H21-H8= 100.64 F12-Si2-H21-H8=-137.4 H21-H8-C3-F12= 6.47 H21-C1-F12-H10=-111.43 H21-Si2-F12-H10= 120.52 H21-C4-H10-F12= 8.13 H21-C5-H10-F12= 50.35 H21-C1-Si2-C13= 23.47 C13-Si2-H21-C5= 160.27 C13-Si2-H21-H6= 158.08 C13-Si2-H21-H8= 108.07 H21-C1-F12-C13= -16.34H21-Si2-C13-F12= 132.68 H21-C1-Si2-C14= -1.49 C14-Si2-H21-C5= 137.98 C14-Si2-H21-H6= 135.79 C14-Si2-H21-H8= 85.79H21-Si2-C13-C14= -50.14 H15-H21-C1-Si2= 0.43 H15-H21-C1-C3= -44.53 H15-H21-Si2-C3= -97.88 H15-H21-C1-C4= -77.12 H15-H21-Si2-C4=-106.76 H15-H21-C4-C3= 57.13 H15-H21-C1-C5=-112.83 H15-H21-C5-Si2= 51.51 H15-H21-C5-C3= 22.54 H15-H21-C5-C4= -11.79 H15-H21-C1-H6=-131.1 H15-H21-H6-C4= 37.8 H15-H21-C5-H6=-123.61 H15-H21-C1-H7=-125.93 H15-H21-C4-H7= 154.76 H15-H21-C5-H7= 121.74 H15-H21-H6-H7= 102.24 H15-H21-H8-C1= 122.23 H15-H21-H8-C3= 85.12 H15-H21-H8-C4= 127.56 H15-H21-C5-H8= -31.27 H15-H21-H6-H8= 11.52 H15-H21-C4-H9=-146.26 H15-H21-C5-H9= -23.3 H15-H21-H6-H9= 36.03 H15-H21-H8-H9= 146.26H15-H21-Si2-H10=-118.22 H15-H21-C4-H10= 80.03 H15-H21-C5-H10= 35.33H15-H21-Si2-H11= -75.18 H15-H21-C4-H11= 31.5 H15-H21-H8-H11= 63.78 H15-H21-C1-F12= 25.87H15-H21-Si2-F12= 135.7 C13-H15-H21-C1= -18.51H21-Si2-C13-H15= -25.93 C13-H15-H21-C4= -74.37 C13-H15-H21-C5= -68.28 C13-H15-H21-H6=-101.2 C13-H15-H21-H8= -91.67 H21-H15-C13-F12= 7.97 C14-H15-H21-C1= 2.93C14-H15-H21-Si2= 3.24 C14-H15-H21-C4= -52.93 C14-H15-H21-C5= -46.84 C14-H15-H21-H6= -79.76 C14-H15-H21-H8= -70.23H21-H15-C14-C13= -33.71H21-Si2-C13-H16= -51.14 H21-Si2-C14-H16= 130.33 H16-H15-H21-C1= -24.12H16-H15-H21-Si2= -23.81 H16-H15-H21-C4= -79.98 H16-H15-H21-C5= -73.89 H16-H15-H21-H6=-106.81 H16-H15-H21-H8= -97.28H21-H15-H16-C13= 6.06H21-H15-C14-H16=-156.43 H21-Si2-H11-H17= 69.52 H21-C4-H11-H17= -32.38 H21-H8-H11-H17= -60.71 H21-Si2-C13-H17= -73.63H21-Si2-C14-H17=-104.5 H17-H15-H21-C1= 42.45 H17-H15-H21-Si2= 42.77 H17-H15-H21-C4= -13.41 H17-H15-H21-C5= -7.32 H17-H15-H21-H6= -40.24 H17-H15-H21-H8= -30.71H21-H15-H17-H11= -6.04 H21-H15-H17-C13= -70.71H21-H15-C14-H17= 89.33H21-H15-H16-H17= 81.51 H21-C1-Si2-H18= 46.74 H18-Si2-H21-C5=-175.62 H18-Si2-H21-H6=-177.81 H18-Si2-H21-H8= 132.18 H21-C1-F12-H18= 6.28H21-Si2-H18-F12= 128.9 H21-Si2-C13-H18= 73.55H21-Si2-H18-C14= -73.82 H18-H15-H21-C1= -44.16 H21-Si2-H18-H15= -48.17 H18-H15-H21-C4=-100.02 H18-H15-H21-C5= -93.93 H18-H15-H21-H6=-126.85 H18-H15-H21-H8=-117.32H21-H15-H18-F12= 42.08 H21-H15-C13-H18= -85.57H21-H15-C14-H18= -58.29H21-Si2-H18-H16= -80.8 H21-H15-H16-H18= -21.18 H21-C1-Si2-H19= 25.46 H19-Si2-H21-C5= 156.96 H19-Si2-H21-H6= 154.77 H19-Si2-H21-H8= 104.77 H21-C1-F12-H19= -23.4 H21-Si2-H19-F12= 136.54H21-Si2-C13-H19=-173.28H21-Si2-H19-C14= -25.55 H19-Si2-H21-H15= 17.87H21-H15-C13-H19= 154.37H21-H15-C14-H19= -36.02 H21-Si2-H19-H16= -19.39H21-H15-H16-H19= 14.24H21-Si2-H19-H17= -51.1 H21-H15-H17-H19= -80.84H21-Si2-H19-H18= 43.7 H21-H15-H18-H19= 112.15 H21-C1-H20-Si2=-121.51 H20-H21-Si2-C3= 113.22 H20-H21-Si2-C4= 104.34 H20-H21-C4-C3= -77.08 H21-C1-H20-C5= 121.15 H20-H21-C5-Si2= -76.88 H20-H21-C5-C3=-105.85 H20-H21-C5-C4=-140.19 H21-C1-H20-H6= 93.75 H20-H21-H6-C4=-104.99 H20-H21-C5-H6= 108. H21-C1-H20-H7= 139.57 H7-H20-H21-Si2= -74.05 H21-H20-H7-C3= 55.43 H21-H20-H7-C4= 23.77 H20-H21-C5-H7= -6.65 H21-H20-H7-H6= -40.72 H20-C1-H21-H8=-160.91 H20-H21-H8-C3= -49.41 H20-H21-H8-C4= -6.96 H20-H21-C5-H8=-159.67 H20-H21-H6-H8=-131.27 H8-H21-H20-H7= -14.64 H20-H21-C4-H9= 79.53 H20-H21-C5-H9=-151.69 H20-H21-H6-H9=-106.76 H21-H20-H7-H9= 19.23 H20-H21-H8-H9= 11.73H20-H21-Si2-H10= 92.89 H20-H21-C4-H10= -54.19 H20-H21-C5-H10= -93.07 H21-H20-H7-H10= 73.43H20-H21-Si2-H11= 135.92 H20-H21-C4-H11=-102.71 H20-H21-H8-H11= -70.75 H21-C1-H20-F12=-134.36 H20-H21-Si2-F12= -13.2 H21-H20-F12-C3= -44.73 F12-H20-H21-C4= 62.48 F12-H20-H21-C5= 81.82 F12-H20-H21-H6= 107.56 F12-H20-H21-H8= 65.08 H21-H20-F12-H10= -63.27H20-H21-Si2-C13=-127.72H21-H20-F12-C13= 25.45 H20-H21-Si2-C14=-150.01 H20-C1-H21-H15= 124.33 H15-H21-H20-H7=-117.37 H15-H21-H20-F12= -37.65H20-H21-H15-C13= 24.2 H20-H21-H15-C14= 45.64 H20-H21-H15-H16= 18.59H20-H21-H15-H17= 85.16H20-H21-Si2-H18=-103.61 H21-H20-F12-H18= 46.81H20-H21-H15-H18= -1.44H20-H21-Si2-H19=-131.03 H21-H20-F12-H19= 24.83 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.887483 0.000000 3 C 2.813603 1.890019 0.000000 4 C 2.512618 2.713140 1.542533 0.000000 5 C 1.540327 2.698853 2.521549 1.543866 0.000000 6 H 2.190543 3.681335 3.476014 2.188972 1.088106 7 H 2.156011 3.060543 2.838732 2.152955 1.084112 8 H 2.829487 3.127521 2.160151 1.083561 2.149970 9 H 3.466012 3.674950 2.187547 1.085116 2.186696 10 H 3.431869 2.461240 1.081197 2.171630 2.968479 11 H 3.667685 2.540632 1.080778 2.192780 3.446928 12 F 2.884352 1.627348 2.880982 3.872885 3.619753 13 C 3.218504 1.879905 3.216485 4.120526 4.307245 14 C 3.751938 2.890654 3.692519 4.277305 4.681793 15 H 3.411264 3.112908 3.969415 4.189915 4.386179 16 H 4.740399 3.839502 4.676440 5.318902 5.733059 17 H 4.019216 3.084395 3.311646 3.898278 4.628884 18 H 3.434467 2.429849 4.085385 4.875294 4.764331 19 H 4.080843 2.422462 3.466044 4.654392 5.027222 20 H 1.080492 2.527246 3.699072 3.452466 2.196361 21 H 1.081715 2.477779 3.383613 2.922417 2.164050 6 7 8 9 10 6 H 0.000000 7 H 1.740905 0.000000 8 H 2.449449 3.029815 0.000000 9 H 2.579182 2.453946 1.735103 0.000000 10 H 3.958977 2.885080 3.028641 2.415961 0.000000 11 H 4.292436 3.874050 2.402439 2.678809 1.732685 12 F 4.650246 3.496941 4.548012 4.630189 2.836703 13 C 5.127342 4.866425 4.114386 5.129117 3.930317 14 C 5.293745 5.482102 3.880973 5.268666 4.628844 15 H 4.819131 5.291621 3.667034 5.211968 4.979373 16 H 6.318170 6.529568 4.874822 6.289114 5.570971 17 H 5.237491 5.447040 3.409334 4.778614 4.272961 18 H 5.525187 5.273149 4.897205 5.918532 4.731844 19 H 5.934506 5.467260 4.732640 5.565497 3.994872 20 H 2.666685 2.421434 3.864059 4.300019 4.128139 21 H 2.427341 3.029823 2.828341 3.917422 4.199915 11 12 13 14 15 11 H 0.000000 12 F 3.591974 0.000000 13 C 3.278218 2.804762 0.000000 14 C 3.470837 4.186357 1.513479 0.000000 15 H 3.912335 4.529109 2.125963 1.031977 0.000000 16 H 4.345409 4.969022 2.167378 1.059982 1.672854 17 H 2.840060 4.477979 2.124411 1.031815 1.656116 18 H 4.287888 2.987635 1.065924 2.124443 2.469185 19 H 3.340411 2.931798 1.066552 2.122162 2.988066 20 H 4.620955 2.980725 3.786664 4.507553 4.142964 21 H 4.027809 3.718704 3.233472 3.365609 2.762703 16 17 18 19 20 16 H 0.000000 17 H 1.673216 0.000000 18 H 2.493128 2.988929 0.000000 19 H 2.475712 2.479400 1.696551 0.000000 20 H 5.416381 4.925887 3.727421 4.626544 0.000000 21 H 4.292754 3.702624 3.390409 4.233156 1.733968 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.2893 Si2-C1-C4= 74.6257 C1-C4-C3= 84.2524 Si2-C3-C4=103.9893 Si2-C1-C5=103.4109 C1-C5-C3= 83.9816 Si2-C3-C5= 73.8791 C1-C5-C4=109.1106 Si2-C5-C4= 73.934 C3-C4-C5=109.5687 Si2-C1-H6=128.8857 C3-C1-H6= 87.0603 C1-H6-C4= 70.0202 Si2-C4-H6= 96.7665 C3-C4-H6=136.662 C1-C5-H6=111.7456 Si2-C5-H6=149.9618 C3-C5-H6=145.8361 C4-C5-H6=111.3669 Si2-C1-H7= 98.1652 C3-C1-H7= 68.196 Si2-C3-H7= 77.8217 C1-H7-C4= 71.3397 Si2-C4-H7= 76.9928 C3-C4-H7= 99.0414 C1-C5-H7=109.2388 Si2-C5-H7= 98.9247 C3-C5-H7= 95.5092 C4-C5-H7=108.7571 C1-H7-H6= 67.4346 C3-H7-H6= 95.7691 C4-H7-H6= 67.4528 H6-C5-H7=106.5358 Si2-C1-H8= 80.3679 C1-C3-H8= 67.8828 Si2-C3-H8=100.8923 C1-C4-H8= 95.4656 Si2-C4-H8=102.2362 C3-C4-H8=109.4432 C1-C5-H8= 98.7803 Si2-C5-H8= 79.45 C3-H8-C5= 71.6098 C5-C4-H8=108.5564 C1-H6-H8= 74.918 C3-H8-H6= 97.693 H6-C4-H8= 90.4119 H6-C5-H8= 92.3697 H7-C1-H8= 73.454 H7-C3-H8= 73.1993 H7-C4-H8=136.252 H7-C5-H8=136.5124 H7-H6-H8= 91.0026 C1-C3-H9= 86.7938 Si2-C3-H9=128.5013 C1-C4-H9=146.0339 Si2-C4-H9=147.5115 C3-C4-H9=111.5286 C1-C5-H9=136.1618 Si2-C5-H9= 97.0067 C3-H9-C5= 70.403 C5-C4-H9=111.3651 C1-H6-H9= 92.8538 C3-H9-H6= 93.2775 H6-C4-H9= 98.2674 H6-C5-H9= 98.2953 C1-H7-H9= 97.2917 C3-H9-H7= 75.1653 H7-C4-H9= 92.5657 H7-C5-H9= 90.7845 H6-H7-H9= 73.6835 C1-H8-H9= 95.8258 C3-H8-H9= 67.3111 H8-C4-H9=106.2745 C5-H8-H9= 67.5318 H6-H8-H9= 73.8929 H7-H9-H8= 90.9914 C1-Si2-H10=103.4269 C1-C3-H10=116.2652 Si2-C3-H10=108.792 C1-C4-H10= 93.9329 Si2-H10-C4= 71.3834 C4-C3-H10=110.4898 C1-C5-H10= 93.7195 C5-Si2-H10= 70.0648 C5-C3-H10=103.6275 C5-C4-H10=104.7956 H6-C4-H10=130.4322 H6-C5-H10=151.5087 C1-H7-H10= 84.4909 Si2-H10-H7= 69.3237 H7-C3-H10= 81.5342 H7-C4-H10= 83.6914 C5-H7-H10= 83.6938 H6-H7-H10=115.4649 H8-C3-H10=135.601 H8-C4-H10=134.2271 H8-C5-H10= 70.4963 Si2-H10-H9= 97.7839 H9-C3-H10= 88.5769 H9-C4-H10= 89.3121 C5-H9-H10= 80.1548 H6-H9-H10=104.8047 H7-H9-H10= 72.6546 H8-H9-H10= 92.2231 C1-Si2-H11=110.9838 C1-C3-H11=135.9 Si2-C3-H11=114.8145 C1-C4-H11=102.2093 Si2-H11-C4= 69.5004 C4-C3-H11=112.2181 C5-Si2-H11= 82.2162 C5-C3-H11=143.0364 C5-C4-H11=133.8375 H6-C4-H11=156.8235 H7-C3-H11=160.4349 H7-C4-H11=126.1122 C1-H8-H11= 88.6269 Si2-H11-H8= 78.4456 H8-C3-H11= 89.2316 H8-C4-H11= 87.459 C5-H8-H11= 98.2775 H6-H8-H11=124.425 Si2-H11-H9= 89.4714 H9-C3-H11=104.9843 H9-C4-H11=104.4843 C5-H9-H11= 89.6266 H6-H9-H11=109.4304 H7-H9-H11= 97.9148 H9-H8-H11= 78.8914 Si2-H10-H11= 72.2157 H10-C3-H11=106.535 C4-H10-H11= 67.2525 C5-H10-H11= 90.3746 H7-H10-H11=111.6118 H8-H11-H10= 92.7453 H9-H10-H11= 78.5426 C1-Si2-F12=110.0749 C1-C3-F12= 60.8493 C3-Si2-F12=109.7594 C4-C1-F12= 91.4489 C4-Si2-F12=124.4073 C4-C3-F12=119.0795 C5-C1-F12=105.7405 C5-Si2-F12=111.1584 C5-C3-F12= 83.8535 H6-C1-F12=132.3137 H7-C1-F12= 86.5923 H7-C3-F12= 75.3752 H8-C1-F12=105.4889 H8-C3-F12=128.3228 H9-C3-F12=131.5073 C1-F12-H10= 73.7154 H10-Si2-F12= 85.2806 C3-H10-F12= 81.4137 C4-H10-F12=100.4581 C5-H10-F12= 77.1129 H7-H10-F12= 75.342 H9-H10-F12=123.4482 H11-Si2-F12=117.3518 H11-C3-F12=123.467 H11-H10-F12=100.8665 C1-Si2-C13=117.3663 C3-Si2-C13=117.1218 C4-Si2-C13=126.6108 C5-Si2-C13=139.6614 H10-Si2-C13=129.2557 H11-Si2-C13= 94.5505 C1-F12-C13= 68.8897 F12-Si2-C13=105.9795 C3-F12-C13= 68.8883 H10-F12-C13= 88.3212 C1-Si2-C14=101.4092 C3-Si2-C14= 98.9858 C4-Si2-C14= 99.461 C5-Si2-C14=113.7318 H10-Si2-C14=119.527 H11-Si2-C14= 79.1536 F12-Si2-C14=133.8813 Si2-C13-C14=116.412 F12-C13-C14=150.2142 Si2-C13-H15=101.8136 F12-C13-H15=132.955 Si2-C14-H15= 92.5875 C13-C14-H15=111.8803 Si2-C13-H16=143.0255 F12-C13-H16=175.9077 Si2-C14-H16=149.1737 C13-C14-H16=113.577 C13-H15-H16= 68.3808 H15-C14-H16=106.1874 Si2-H11-H17= 69.6975 C3-H11-H17=106.3971 C4-H11-H17=100.746 H8-H11-H17= 80.6624 H9-H11-H17=119.9357 H10-H11-H17=136.9333 Si2-C13-H17=100.5784 H11-H17-C13= 81.2659 F12-C13-H17=130.078 Si2-C14-H17= 90.893 H11-H17-C14=119.8389 C13-C14-H17=111.7602 H11-H17-H15=118.5631 C13-H17-H15= 67.1174 H15-C14-H17=106.7319 H11-H17-H16=147.5151 C13-H17-H16= 68.4158 H16-C14-H17=106.2322 H16-H15-H17= 60.3448 C1-Si2-H18=104.7077 C3-Si2-H18=141.7596 C4-Si2-H18=142.8066 C5-Si2-H18=136.4819 H10-Si2-H18=150.6781 H11-Si2-H18=119.2189 C1-F12-H18= 71.5659 F12-Si2-H18= 92.7072 C3-F12-H18= 88.2169 H10-F12-H18=108.6397 Si2-C13-H18=107.9322 F12-C13-H18= 89.2629 Si2-H18-C14= 78.4816 F12-H18-C14=108.7785 C14-C13-H18=109.6775 Si2-H18-H15= 78.8967 F12-H18-H15=111.8452 H15-C13-H18= 95.5834 H15-C14-H18= 96.793 Si2-H18-H16=102.4979 F12-H18-H16=129.8688 H16-C13-H18= 94.7419 H16-C14-H18= 97.3846 H16-H15-H18= 71.073 Si2-H18-H17= 68.4965 H11-H17-H18= 94.6839 F12-H18-H17= 97.052 H17-C13-H18=136.4857 H17-C14-H18=139.9474 H17-H15-H18= 90.6593 H17-H16-H18= 89.4393 C1-Si2-H19=142.1655 C3-Si2-H19=106.3189 C4-Si2-H19=129.9118 C5-Si2-H19=157.9674 H10-Si2-H19=109.7678 H11-Si2-H19= 84.5701 C1-F12-H19= 89.1136 F12-Si2-H19= 90.573 C3-F12-H19= 73.202 H10-F12-H19= 87.6455 Si2-C13-H19=107.3638 F12-C13-H19= 86.0822 Si2-H19-C14= 78.6923 F12-H19-C14=110.8384 C14-C13-H19=109.4577 Si2-H19-H15= 69.3447 F12-H19-H15= 99.822 H15-C13-H19=136.1667 H15-C14-H19=140.0954 Si2-H19-H16=103.2261 F12-H19-H16=133.3589 H16-C13-H19= 93.6471 H16-C14-H19= 96.4068 H15-H16-H19= 90.0065 Si2-H19-H17= 77.977 H11-H17-H19= 77.4715 F12-H19-H17=111.4202 H17-C13-H19= 96.2937 H17-C14-H19= 97.6002 H15-H17-H19= 90.2679 H17-H16-H19= 70.3836 Si2-H19-H18= 69.7687 F12-H19-H18= 75.1606 H18-C13-H19=105.4197 C14-H19-H18= 66.5233 H15-H18-H19= 89.6812 H16-H19-H18= 70.5893 H17-H19-H18= 89.3733 Si2-C1-H20=113.9679 C3-C1-H20=139.152 C3-Si2-H20=112.9434 C4-C1-H20=144.8354 C4-Si2-H20= 82.3373 C5-C1-H20=112.6888 Si2-H20-C5= 69.2831 C3-C5-H20=103.0492 C4-C5-H20=134.0115 H6-C1-H20=104.0009 Si2-H20-H6= 90.2297 C4-H6-H20= 90.082 H6-C5-H20=103.345 H7-C1-H20= 90.5841 Si2-H20-H7= 76.3737 C3-H7-H20= 89.0055 C4-H7-H20= 97.8329 H7-C5-H20= 88.364 H6-H7-H20= 77.7916 H8-C1-H20=160.3249 H8-C5-H20=125.5022 H8-H6-H20= 98.008 H9-C5-H20=157.6588 H9-H6-H20=110.0977 H9-H7-H20=123.7645 H10-Si2-H20=111.6856 H10-C5-H20=105.1399 H10-H7-H20=101.7886 H11-Si2-H20=131.5139 F12-C1-H20= 84.4555 F12-Si2-H20= 88.9515 C3-F12-H20= 78.2359 C5-H20-F12= 87.3468 H6-H20-F12=110.7368 H7-H20-F12= 79.9484 H10-F12-H20= 90.3725 C13-Si2-H20=117.7061 C13-F12-H20= 81.7039 C14-Si2-H20=112.4316 H18-Si2-H20= 97.4974 H18-F12-H20= 77.2953 H19-Si2-H20=138.353 H19-F12-H20=102.9768 Si2-C1-H21=110.1505 C3-C1-H21=112.8362 C3-Si2-H21=100.6894 C4-C1-H21=101.2143 C4-Si2-H21= 68.3518 C3-C4-H21= 93.3631 C5-C1-H21=110.012 Si2-H21-C5= 70.7327 C3-C5-H21= 92.1399 C4-C5-H21=102.7428 H6-C1-H21= 89.0738 Si2-H21-H6= 97.2636 C4-H6-H21= 78.3656 H6-C5-H21= 90.3029 H7-C1-H21=136.1073 H7-C4-H21= 71.4853 H7-C5-H21=135.0616 H7-H6-H21= 91.7432 C1-H21-H8= 79.0374 Si2-H21-H8= 71.8868 C3-H8-H21= 84.2844 C4-H8-H21= 84.0714 H8-C5-H21= 81.9321 H8-H6-H21= 70.8938 H9-C4-H21=152.5488 H9-C5-H21=128.4213 H9-H6-H21=102.9314 H9-H8-H21=116.2179 H10-Si2-H21=116.5 H10-C4-H21=110.1999 H10-C5-H21=108.8182 H11-Si2-H21=106.7528 H11-C4-H21=102.9604 H11-H8-H21=100.3948 F12-C1-H21=134.0566 F12-Si2-H21=128.6899 C13-Si2-H21= 94.8146 C14-Si2-H21= 77.2234 C1-H21-H15=118.3055 Si2-H21-H15= 72.6542 C4-H21-H15= 94.9109 C5-H21-H15=125.3783 H6-H21-H15=136.3188 H8-H21-H15= 81.9632 C13-H15-H21= 81.6942 C14-H15-H21=117.4647 H16-H15-H21=149.9 H17-H15-H21=111.3683 H18-Si2-H21= 87.3883 H18-H15-H21= 80.5735 H19-Si2-H21=119.5029 H19-H15-H21= 94.7199 H20-C1-H21=106.6322 Si2-H21-H20= 71.2711 C4-H21-H20= 92.1055 C5-H21-H20= 67.5512 H6-H21-H20= 77.7407 H7-H20-H21= 92.1145 H8-H21-H20=113.587 F12-H20-H21=100.8025 H15-H21-H20=132.9251 Dihedral angles: C4-C3-Si2-C1= 9.06 C5-C1-Si2-C3= 15.41 C4-C5-C1-Si2= -36.5 C3-C4-C5-C1= 46.87 C5-C4-C3-Si2= -31.92 H6-C1-Si2-C3= 3.77 C4-H6-C1-Si2= -11.03 C3-C4-H6-C1= 23.13 H6-C4-C3-Si2= -25.66 H6-C5-C1-Si2=-160.1 H6-C5-C3-C1= 120.53 H6-C5-C3-Si2= 132.15 H6-C5-C4-C1= 123.82 H6-C5-C4-Si2= 148.73 H6-C5-C4-C3= 170.69 H7-C1-Si2-C3= 43.78 C4-H7-C1-Si2= -64.33 C3-C4-H7-C1= 76.19 H7-C4-C3-Si2= -59.29 H7-C5-C1-Si2= 82.27 H7-C5-C3-C1=-108.83 H7-C5-C3-Si2= -97.22 H7-C5-C4-C1=-119.07 H7-C5-C4-Si2= -94.17 H7-C5-C4-C3= -72.21 H6-H7-C1-Si2=-137. H6-H7-C1-C3=-107.16 H6-H7-C3-Si2= 92.69 H6-H7-C4-C1= 72.64 H6-H7-C4-Si2= 112.21 H6-H7-C4-C3= 148.83 H7-C5-H6-C1= 119.24 H7-C5-H6-C4=-118.45 H8-C3-Si2-C1= 37.81 H8-C4-C1-Si2=-102.22 H8-C4-C3-C1= 93.78 H8-C4-C3-Si2= 87. H8-C5-C1-Si2= -63.98 C3-H8-C5-C1= 76.05 C5-H8-C3-Si2= -60.71 H8-C4-C5-C1= -72.61 H8-C4-C5-Si2= -97.51 H8-C4-C5-C3=-119.47 H8-H6-C1-Si2= -38.11 C3-H8-H6-C1= 49.82 H6-H8-C3-Si2= -64.49 H8-C4-H6-C1= -96.39 H8-C5-H6-C1=-100.43 H6-C5-H8-C3=-171.52 H8-C4-C5-H6= 51.21 H8-C3-C1-H7= 88.06 H8-C4-H7-C1= -54.63 H8-C4-H7-C3=-130.82 H8-C5-H7-C1= 127.07 H7-C5-H8-C3= -54.29 H8-C4-C5-H7= 168.32 H8-H6-H7-C1= 72.88 H7-H6-H8-C3= -14.29 H8-C4-H7-H6= 18.01 H8-C5-H7-H6=-112.07 H9-C3-Si2-C1= -4.99 H9-C4-C1-Si2= 127.55 H9-C4-C3-C1=-148.91 H9-C4-C3-Si2=-155.7 H9-C5-C1-Si2= -30.33 C3-H9-C5-C1= 23.15 C5-H9-C3-Si2= -5.26 H9-C4-C5-C1= 170.73 H9-C4-C5-Si2= 145.83 H9-C4-C5-C3= 123.87 H9-H6-C1-Si2= -1.69 C3-H9-H6-C1= -1.06 H6-H9-C3-Si2= 4.16 H9-C4-H6-C1= 157.1 H9-C5-H6-C1=-147.45 H6-C5-H9-C3= 156.97 H9-C4-C5-H6= -65.45 H9-H7-C1-Si2= -68.09 C3-H9-H7-C1= 49.89 H7-H9-C3-Si2= -32.28 H9-C4-H7-C1=-171.53 H9-C4-H7-C3= 112.28 H9-C5-H7-C1= 140.25 H7-C5-H9-C3= -96.19 H9-C4-C5-H7= 51.66 H9-H7-H6-C1=-105.36 H6-H7-H9-C3= 113.75 H9-C4-H7-H6= -98.89 H9-C5-H7-H6= -98.89 H9-H8-C1-Si2= 88.46 H9-H8-C3-C1=-107.22 H9-H8-C3-Si2=-133.4 H9-C4-H8-C1= 153.62 H9-C4-H8-C3=-120.56 H9-H8-C5-C1= 148.44 H9-H8-C5-Si2= 109.99 H9-H8-C5-C3= 72.4 H9-C4-H8-C5= 119.89 H9-H8-H6-C1= 113.45 H9-C4-H8-H6= 98.74 H9-H8-C5-H6= -99.12 H8-H9-H7-C1= -14.57 H7-H9-H8-C3= 73.21 H9-H8-C5-H7= 18.11 H9-H8-H6-H7= 49.34 H10-C3-Si2-C1=-108.71 C4-H10-Si2-C1= 35.39 H10-C3-C4-C1= 109.8 H10-C3-C4-Si2= 116.58 H10-Si2-C1-C5= -8.48 H10-C3-C5-C1= 117.57 H10-C3-C5-Si2= 105.96 H10-C4-C5-C1= 75.57 C5-C4-H10-Si2= -59.31 H10-C3-C4-C5= 84.66 H10-Si2-C1-H6= -20.12 H10-C3-C1-H6= -87.8 H10-C4-H6-C1= 60.91 H6-C4-H10-Si2= -70.96 H10-C3-C4-H6= 90.93 H10-C5-H6-C1=-151.8 H10-Si2-C5-H6=-149.61 H10-C3-C5-H6=-121.89 H10-C4-C5-H6=-160.61 H10-Si2-C1-H7= 19.89 H10-C3-C1-H7= -43.2 H10-C4-H7-C1= 99.44 H7-C4-H10-Si2= -78.6 H10-C3-C4-H7= 57.29 H10-H7-C5-C1= -88.73 H10-Si2-C5-H7= 62.49 H10-C3-C5-H7= 8.74 H10-C4-C5-H7= -43.51 H10-H7-H6-C1= -71.76 H6-H7-H10-Si2= 75.08 H10-C3-H7-H6=-155.88 H10-C4-H7-H6= 172.09 H10-H7-C5-H6= 150.41 H10-Si2-C1-H8= -51.67 H10-C3-H8-C1= 105.53 H10-C4-H8-C1=-100.91 H8-C4-H10-Si2= 76.45 H10-C3-C4-H8=-156.42 H10-C5-H8-C1= -90.86 H10-Si2-C5-H8= -73.38 H10-C3-H8-C5= 71. H10-C4-H8-C5=-134.64 H10-C3-H8-H6= 67.22 H10-C4-H8-H6=-155.79 H10-C5-H8-H6= 156.71 H10-H7-C1-H8= 60.87 H10-H7-C5-H8= 38.35 H10-H7-H6-H8= 1.12 H9-H10-Si2-C1= 31.44 H9-C4-H10-Si2=-171.25 H10-C3-C4-H9= -39.11 H10-H9-C5-C1= 48.77 C5-H9-H10-Si2= -31.63 H10-C3-H9-C5= 107.82 H10-C4-H9-C5= 105.64 H10-H9-H6-C1= 23.24 H6-H9-H10-Si2= -32.74 H10-C3-H9-H6= 117.23 H10-C4-H9-H6= 130.82 H10-H9-C5-H6=-177.41 H10-H9-H7-C1= 77.45 H7-H9-H10-Si2= -57.5 H10-C3-H9-H7= 80.8 H10-C4-H9-H7= 83.65 H10-H9-C5-H7= -70.58 H10-H9-H7-H6= 141.31 H10-H9-H8-C1= -61.66 H8-H9-H10-Si2= 32.84 H10-C3-H8-H9= -1.69 H10-C4-H9-H8=-136.32 H10-H9-H8-C5= -78.1 H10-H9-H8-H6=-105.24 H11-C3-Si2-C1= 132.05 H11-C4-C1-Si2= -13.64 H11-C3-C4-C1=-131.46 H11-C3-C4-Si2=-124.68 H11-Si2-C1-C5= 33.29 H11-C3-C5-C1= -98.42 H11-C3-C5-Si2=-110.03 H11-C4-C5-C1= 32.32 C5-C4-H11-Si2= -8.08 H11-C3-C4-C5=-156.6 H11-Si2-C1-H6= 21.65 H11-C3-C1-H6= 107.35 H11-C4-H6-C1= -11.89 H6-C4-H11-Si2= 20.33 H11-C3-C4-H6=-150.33 H11-Si2-C5-H6=-109.68 H11-C3-C5-H6= 22.12 H11-C4-C5-H6= 156.14 H11-Si2-C1-H7= 61.67 H11-C3-C1-H7= 151.95 H11-C4-H7-C1= 78.43 H7-C4-H11-Si2= -44.18 H11-C3-C4-H7= 176.03 H11-Si2-C5-H7= 102.42 H11-C3-C5-H7= 152.76 H11-C4-C5-H7= -86.76 H11-C3-H7-H6= -39.75 H11-C4-H7-H6= 151.07 H8-H11-Si2-C1= 11.76 H11-C3-H8-C1=-141.32 H11-C4-H8-C1=-102.03 H8-C4-H11-Si2= 105.44 H11-C3-C4-H8= -37.68 H11-H8-C5-C1= 74.16 C5-H8-H11-Si2= -38.47 H11-C3-H8-C5=-175.85 H11-C4-H8-C5=-135.76 H11-H8-H6-C1= 49.62 H6-H8-H11-Si2= -42.02 H11-C3-H8-H6=-179.64 H11-C4-H8-H6=-156.91 H11-H8-C5-H6=-173.41 H11-H8-C1-H7= -91.8 H11-H8-C5-H7= -56.18 H11-H8-H6-H7= -14.49 H9-H11-Si2-C1= -26.41 H9-C4-H11-Si2=-148.41 H11-C3-C4-H9= 79.63 H11-H9-C5-C1= 10.38 C5-H9-H11-Si2= 10.42 H11-C3-H9-C5=-145.44 H11-C4-H9-C5= 150.37 H11-H9-H6-C1= -17.74 H6-H9-H11-Si2= 25.42 H11-C3-H9-H6=-136.02 H11-C4-H9-H6= 175.55 H11-H9-C5-H6= 144.2 H11-H9-H7-C1= 46.93 H7-H9-H11-Si2= -14.53 H11-C3-H9-H7=-172.46 H11-C4-H9-H7= 128.38 H11-H9-C5-H7=-108.96 H11-H9-H7-H6= 110.79 H9-H8-H11-Si2=-103.5 H11-C3-H8-H9= 111.46 H11-C4-H9-H8= -91.59 H11-H8-H9-C5= 103.88 H11-H8-H9-H6= 131.02 H11-H8-H9-H7= 98.46 H11-H10-Si2-C1= 106.7 H11-C3-H10-Si2= 124.3 H11-H10-C4-C1=-103.08 H11-H10-C4-Si2= -77.98 H11-C3-H10-C4=-122.14 H11-H10-C5-C1= -74.79 H11-H10-Si2-C5= 101.7 H11-C3-H10-C5=-158.37 H11-H10-C4-C5=-137.29 H11-H10-C4-H6=-148.94 H11-H10-C5-H6= 79.12 H11-H10-H7-C1= -46.65 H11-C3-H10-H7=-161.72 H11-H10-C4-H7=-156.58 H11-H10-H7-C5= -4. H11-H10-H7-H6= 15.13 H10-H11-H8-C1= 58.86 H8-H11-H10-Si2= -76.26 H11-H10-C4-H8= -1.53 H10-H11-H8-C5= 27.68 H10-H11-H8-H6= 24.13 H8-H11-H10-H7= -17.99 H11-C3-H10-H9=-105.21 H11-H10-C4-H9= 110.76 H11-H10-H9-C5=-101.61 H11-H10-H9-H6=-102.73 H11-H10-H9-H7=-127.49 H10-H11-H8-H9= -37.35 F12-Si2-C3-C1= 113.99 F12-Si2-C1-C4=-119.31 F12-C3-C4-C1= 23.87 F12-Si2-C3-C4= 123.04 F12-Si2-C1-C5= -98.32 F12-C3-C5-C1= 42.78 F12-Si2-C3-C5= 104.53 F12-C1-C5-C4= -69.51 F12-Si2-C5-C4=-121.03 F12-C3-C4-C5= -1.27 F12-Si2-C1-H6=-109.96 F12-C3-C1-H6=-143.28 F12-C1-H6-C4= -53.37 F12-Si2-C4-H6= 89.61 F12-C3-C4-H6= 5. F12-C1-C5-H6= 166.89 F12-Si2-C5-H6= 133.94 F12-C3-C5-H6= 163.32 F12-Si2-C1-H7= -69.94 F12-C3-C1-H7= -98.68 F12-Si2-C3-H7= 81.83 F12-C1-H7-C4= -94.25 F12-Si2-C4-H7= 46.39 F12-C3-C4-H7= -28.64 F12-C1-C5-H7= 49.26 F12-Si2-C5-H7= -13.96 F12-C3-C5-H7= -66.05 F12-C1-H7-H6=-166.91 F12-C3-H7-H6= 125.64 F12-Si2-C1-H8=-141.51 F12-C3-H8-C1= -7.51 F12-Si2-C3-H8= 151.8 F12-C1-C4-H8=-129.75 F12-Si2-C4-H8=-178.49 F12-C3-C4-H8= 117.66 F12-C1-C5-H8= -96.99 F12-Si2-C5-H8=-149.83 F12-C3-H8-C5= -42.03 F12-C1-H6-H8= -80.46 F12-C3-H8-H6= -45.82 F12-Si2-C3-H9= 109. F12-C1-C4-H9= 100.02 F12-Si2-C4-H9= -27.52 F12-C3-C4-H9=-125.04 F12-C1-C5-H9= -63.34 F12-Si2-C5-H9=-105.87 F12-C3-H9-C5= 36.9 F12-C1-H6-H9= -44.04 F12-C3-H9-H6= 46.31 F12-C1-H7-H9= -98.01 F12-C3-H9-H7= 9.88 F12-C1-H8-H9= 68.45 F12-C3-H8-H9=-114.72 F12-H10-C3-C1= -47.65 F12-Si2-C3-H10= 5.28 F12-H10-C4-C1= -5.58 F12-Si2-H10-C4= 144.93 F12-H10-C3-C4=-116.44 H10-F12-C1-C5= 28.66 F12-Si2-H10-C5= 114.53 F12-H10-C3-C5= -80.21 F12-H10-C4-C5= -39.8 H10-F12-C1-H6= 36.8 F12-H10-C4-H6= -51.44 F12-H10-C5-H6=-179.82 H10-F12-C1-H7= 49.79 F12-Si2-H10-H7= 93.93 F12-H10-C3-H7= -76.86 F12-H10-C4-H7= -59.08 F12-H10-H7-C5= 92.08 F12-H10-H7-H6= 111.21 H10-F12-C1-H8= -22. F12-H10-C3-H8=-132.13 F12-H10-C4-H8= 95.96 F12-H10-C5-H8= 124.28 H9-H10-F12-C1= -9.71 F12-Si2-H10-H9= 140.97 F12-H10-C3-H9=-133.37 F12-H10-C4-H9=-151.74 F12-H10-H9-C5= -6.07 F12-H10-H9-H6= -7.18 F12-H10-H9-H7= -31.94 F12-H10-H9-H8= 58.4 F12-Si2-C3-H11=-113.96 F12-C1-C4-H11= -41.17 F12-Si2-H11-C4= 113.2 F12-C3-H11-C4=-154.07 F12-C1-H8-H11= -10.23 F12-Si2-H11-H8= 139.51 F12-C3-H11-H8=-137.27 F12-Si2-H11-H9= 101.34 F12-C3-H11-H9= 177.9 H11-H10-F12-C1= 73.65F12-Si2-H10-H11=-143.76 F12-H10-C3-H11= 121.42 F12-H10-H11-C4= -96.89 F12-H10-H11-H8= -96.39 F12-H10-H11-H9=-122.26 C13-Si2-C3-C1=-125.17 C13-Si2-C1-C4= 119.41 C13-Si2-C3-C4=-116.12 C13-Si2-C1-C5= 140.4 C13-Si2-C3-C5=-134.63 C13-Si2-C5-C4= 83.22 C13-Si2-C1-H6= 128.76 C13-Si2-C4-H6=-112.79 C13-Si2-C5-H6= -21.82 C13-Si2-C1-H7= 168.78 C13-Si2-C3-H7=-157.33 C13-Si2-C4-H7=-156.01 C13-Si2-C5-H7=-169.72 C13-Si2-C1-H8= 97.21 C13-Si2-C3-H8= -87.36 C13-Si2-C4-H8= -20.89 C13-Si2-C5-H8= 54.41 C13-Si2-C3-H9=-130.16 C13-Si2-C4-H9= 130.08 C13-Si2-C5-H9= 98.38 C13-Si2-C3-H10= 126.12 C13-Si2-H10-C4=-108.26 C13-Si2-H10-C5=-138.65 C13-Si2-H10-H7=-159.26 C13-Si2-H10-H9=-112.21 C13-Si2-C3-H11= 6.88 C13-Si2-H11-C4=-136.19 C13-Si2-H11-H8=-109.87 C13-Si2-H11-H9=-148.04C13-Si2-H10-H11= -36.95 C13-Si2-F12-C1= 127.86 C13-F12-C3-C1= -77.53 C13-Si2-F12-C3=-127.35 C13-F12-C1-C4= 90.3 C13-F12-C3-C4=-101.85 C13-F12-C1-C5= 123.26 C13-F12-C3-C5=-102.58 C13-F12-C1-H6= 131.39 C13-F12-C1-H7= 144.38 C13-F12-C3-H7=-123.63 C13-F12-C1-H8= 72.59 C13-F12-C3-H8= -69.57 C13-F12-C3-H9=-132.15C13-Si2-F12-H10=-129.55 C13-F12-H10-C3= -26.14 C13-F12-H10-C4= -63.43 C13-F12-H10-C5= -82.71 C13-F12-H10-H7=-104.55 C13-F12-H10-H9= -78.19 C13-F12-C3-H11= 50.56C13-F12-H10-H11= 5.17 C14-Si2-C3-C1=-102.65 C14-Si2-C1-C4= 94.94 C14-Si2-C3-C4= -93.59 C14-Si2-C1-C5= 115.93 C14-Si2-C3-C5=-112.1 C14-Si2-C5-C4= 69.83 C14-Si2-C1-H6= 104.29 C14-Si2-C4-H6=-105.4 C14-Si2-C5-H6= -35.2 C14-Si2-C1-H7= 144.3 C14-Si2-C3-H7=-134.8 C14-Si2-C4-H7=-148.62 C14-Si2-C5-H7= 176.9 C14-Si2-C1-H8= 72.73 C14-Si2-C3-H8= -64.84 C14-Si2-C4-H8= -13.5 C14-Si2-C5-H8= 41.03 C14-Si2-C3-H9=-107.63 C14-Si2-C4-H9= 137.47 C14-Si2-C5-H9= 84.99 C14-Si2-C3-H10= 148.65 C14-Si2-H10-C4= -76.26 C14-Si2-H10-C5=-106.65 C14-Si2-H10-H7=-127.26 C14-Si2-H10-H9= -80.21 C14-Si2-C3-H11= 29.4 C14-Si2-H11-C4=-112.73 C14-Si2-H11-H8= -86.42 C14-Si2-H11-H9=-124.59C14-Si2-H10-H11= -4.95 C14-Si2-F12-C1= 130.06 C14-Si2-F12-C3=-125.15C14-Si2-F12-H10=-127.35 C14-C13-Si2-C1= -60.01 C14-C13-Si2-C3= 53.81 C14-C13-Si2-C4= 15.7 C14-C13-Si2-C5= -26.87C14-C13-Si2-H10= 79.52C14-C13-Si2-H11= 56.46 C14-C13-F12-C1= -37.46C14-C13-Si2-F12= 176.61 C14-C13-F12-C3= 25.62 C14-C13-F12-H10= 35.72 H15-C13-Si2-C1= -36.15 H15-C13-Si2-C3= 77.66 H15-C13-Si2-C4= 39.56 H15-C13-Si2-C5= -3.01H15-C13-Si2-H10= 103.38 H15-C13-Si2-H11= 80.32 H15-C13-F12-C1= -3.46H15-C13-Si2-F12=-159.53 H15-C13-F12-C3= 59.63H15-C13-F12-H10= 69.72 H15-C14-Si2-C1= 3.04 H15-C14-Si2-C3= 101.38 H15-C14-Si2-C4= 67.45 H15-C14-Si2-C5= 36.1 H15-C14-Si2-H10= 115.78H15-C14-Si2-H11= 112.51H15-C14-Si2-F12=-129.79 H15-C14-C13-Si2= 61.51H15-C14-C13-F12= 65.32 H16-C13-Si2-C1= -61.28 H16-C13-Si2-C3= 52.53 H16-C13-Si2-C4= 14.42 H16-C13-Si2-C5= -28.14 H16-C13-Si2-H10= 78.24H16-C13-Si2-H11= 55.18 H16-C13-F12-C1= -74.66 H16-C13-Si2-F12= 175.33 H16-C13-F12-C3= -11.57H16-C13-F12-H10= -1.48 H16-C14-Si2-C1= 131.38 H16-C14-Si2-C3=-130.28 H16-C14-Si2-C4=-164.21 H16-C14-Si2-C5= 164.44H16-C14-Si2-H10=-115.88H16-C14-Si2-H11=-119.15 H16-C14-Si2-F12= -1.45H16-C14-C13-Si2=-178.28H16-C14-C13-F12=-174.48 H16-H15-C13-Si2=-159.14H16-H15-C13-F12=-174.6 H16-C14-H15-C13=-124.43 H17-H11-Si2-C1= 95.97 H17-H11-C3-C1= 14.35 H17-H11-C3-Si2= -31.01 H17-H11-C4-C1= -52.99 H17-H11-C4-Si2= -63.38 H17-H11-C3-C4= 87.45 H17-H11-Si2-C5= 113.88 H17-H11-C3-C5= 65.06 H17-H11-C4-C5= -71.46 H17-H11-C4-H6= -43.05 H17-H11-C3-H7= 96.36 H17-H11-C4-H7=-107.57 H17-H11-H8-C1= -78.31 H17-H11-C3-H8= 70.65 H17-H11-C4-H8= 42.05 H17-H11-H8-C5=-109.49 H17-H11-H8-H6=-113.03 H17-H11-C3-H9= 115.48 H17-H11-C4-H9= 148.21 H17-H11-H9-C5= -55.65 H17-H11-H9-H6= -40.64 H17-H11-H9-H7= -80.6 H17-H11-H8-H9=-174.52H17-H11-H10-Si2= 2.98 H17-H11-C3-H10=-151.5 H17-H11-H10-C4= 79.74 H17-H11-H10-C5= 59.8 H17-H11-H10-H7= 61.25 H17-H11-H10-H9= 105.11H17-H11-Si2-F12=-136.28 H17-H11-C3-F12= -66.62H17-H11-H10-F12= -17.15 H17-C13-Si2-C1= -82.94 H17-C13-Si2-C3= 30.87 H17-C13-Si2-C4= -7.23 H17-C13-Si2-C5= -49.8 H17-C13-Si2-H10= 56.59H17-C13-Si2-H11= 33.53 C13-H17-H11-C3= 44.51 C13-H17-H11-C4= 85.98 C13-H17-H11-H8= 103.79 C13-H17-H11-H9= 99.77 C13-H17-H11-H10= 19.8 H17-C13-F12-C1= -66.07H17-C13-Si2-F12= 153.68 H17-C13-F12-C3= -2.98H17-C13-F12-H10= 7.11F12-C13-H17-H11= -11.03 H17-C14-Si2-C1=-103.75 H17-C14-Si2-C3= -5.41 H17-C14-Si2-C4= -39.34 H17-C14-Si2-C5= -70.7 H17-C14-Si2-H10= 8.99C14-H17-H11-Si2= 7.03 C14-H17-H11-C3= 28.8 C14-H17-H11-C4= 70.27 C14-H17-H11-H8= 88.08 C14-H17-H11-H9= 84.06C14-H17-H11-H10= 4.1 H17-C14-Si2-F12= 123.41 H17-C14-C13-Si2= -58.11C13-C14-H17-H11= 23.85H17-C14-C13-F12= -54.31 H15-H17-H11-Si2= -35.15 H15-H17-H11-C3= -13.38 H15-H17-H11-C4= 28.09 H15-H17-H11-H8= 45.9 H15-H17-H11-H9= 41.88H15-H17-H11-H10= -38.09 H15-H17-C13-Si2= 96.26H15-H17-C13-F12= 115.12H15-C14-H17-H11= -98.76 H17-C14-H15-C13= 122.54H16-H17-H11-Si2= 43.63 H16-H17-H11-C3= 65.4 H16-H17-H11-C4= 106.87 H16-H17-H11-H8= 124.68 H16-H17-H11-H9= 120.66 H16-H17-H11-H10= 40.69H16-H17-C13-Si2= 161.99H16-H17-C13-F12=-179.15 H16-C14-H17-H11= 148.24H17-C14-H16-C13=-123.25H16-H15-H17-H11= 142.67 H16-H15-H17-C13= 77.35H17-C14-H16-H15= 113.37 H18-Si2-C3-C1=-123.54 H18-Si2-C1-C4= 142.18 H18-Si2-C3-C4=-114.48 H18-Si2-C1-C5= 163.17 H18-Si2-C3-C5=-133. H18-Si2-C5-C4= 120.21 H18-Si2-C1-H6= 151.53 H18-Si2-C4-H6= -86.14 H18-Si2-C5-H6= 15.18 H18-Si2-C1-H7=-168.45 H18-Si2-C3-H7=-155.69 H18-Si2-C4-H7=-129.35 H18-Si2-C5-H7=-132.72 H18-Si2-C1-H8= 119.98 H18-Si2-C3-H8= -85.73 H18-Si2-C4-H8= 5.76 H18-Si2-C5-H8= 91.4 H18-Si2-C3-H9=-128.53 H18-Si2-C4-H9= 156.74 H18-Si2-C5-H9= 135.37 H18-Si2-C3-H10= 127.75 H18-Si2-H10-C4=-127.95 H18-Si2-H10-C5=-158.35 H18-Si2-H10-H7=-178.95 H18-Si2-H10-H9=-131.9 H18-Si2-C3-H11= 8.51 H18-Si2-H11-C4=-136.3 H18-Si2-H11-H8=-109.98 H18-Si2-H11-H9=-148.16H18-Si2-H10-H11= -56.64 H18-Si2-F12-C1= 106.73 H18-F12-C3-C1= -69.38 H18-Si2-F12-C3=-148.48 H18-F12-C1-C4= 112.34 H18-F12-C3-C4= -93.69 H18-F12-C1-C5= 145.3 H18-F12-C3-C5= -94.43 H18-F12-C1-H6= 153.44 H18-F12-C1-H7= 166.43 H18-F12-C3-H7=-115.47 H18-F12-C1-H8= 94.64 H18-F12-C3-H8= -61.41 H18-F12-C3-H9=-123.99 H18-Si2-F12-H10=-150.68 H18-F12-H10-C3= -21.16 H18-F12-H10-C4= -58.45 H18-F12-H10-C5= -77.73 H18-F12-H10-H7= -99.57 H18-F12-H10-H9= -73.21 H18-F12-C3-H11= 58.72H18-F12-H10-H11= 10.15 H18-C13-Si2-C1= 63.77 H18-C13-Si2-C3= 177.58 H18-C13-Si2-C4= 139.47 H18-C13-Si2-C5= 96.91 H18-C13-Si2-H10=-156.71H18-C13-Si2-H11=-179.76 H18-C13-F12-C1= 93.49 H18-C13-Si2-F12= -59.62 H18-C13-F12-C3= 156.57H18-C13-F12-H10= 166.67 C14-H18-Si2-C1= -91.78 C14-H18-Si2-C3= 29.29 C14-H18-Si2-C4= -26.87 C14-H18-Si2-C5= -78.29C14-H18-Si2-H10= 71.46C14-H18-Si2-H11= 33.04 C14-H18-F12-C1= -62.57C14-H18-Si2-F12= 156.65 C14-H18-F12-C3= -5.38 C14-H18-F12-H10= 2.32H18-C13-C14-Si2=-122.87 H15-H18-Si2-C1= -66.77 H15-H18-Si2-C3= 54.3 H15-H18-Si2-C4= -1.86 H15-H18-Si2-C5= -53.28 H15-H18-Si2-H10= 96.47H15-H18-Si2-H11= 58.05 H15-H18-F12-C1= -36.6 H15-H18-Si2-F12=-178.34 H15-H18-F12-C3= 20.59H15-H18-F12-H10= 28.29 H15-C14-H18-Si2= 88.46H15-C14-H18-F12= 101.63H18-C13-C14-H15= -61.35 H16-H18-Si2-C1= -98.55 H16-H18-Si2-C3= 22.52 H16-H18-Si2-C4= -33.64 H16-H18-Si2-C5= -85.05H16-H18-Si2-H10= 64.7 H16-H18-Si2-H11= 26.27 H16-H18-F12-C1= -78.02H16-H18-Si2-F12= 149.88 H16-H18-F12-C3= -20.83 H16-H18-F12-H10= -13.13H16-C14-H18-Si2=-164.17H16-C14-H18-F12=-151. H18-C13-C14-H16= 58.85H16-H15-H18-Si2=-125.9 H16-H15-H18-F12=-126.87 H18-C13-H15-H16= 91.2 H18-C14-H16-H15= -99.31 H17-H18-Si2-C1=-100.21 H17-H18-Si2-C3= 20.86 H17-H18-Si2-C4= -35.29 H17-H18-Si2-C5= -86.71 H17-H18-Si2-H10= 63.04H18-Si2-H11-H17= -25.78 H18-H17-H11-C3= 39.8 H18-H17-H11-C4= 81.27 H18-H17-H11-H8= 99.08 H18-H17-H11-H9= 95.07 H18-H17-H11-H10= 15.1 H17-H18-F12-C1= -67.93H17-H18-Si2-F12= 148.22 H17-H18-F12-C3= -10.75H17-H18-F12-H10= -3.05F12-H18-H17-H11= -2.26 H18-C13-H17-H11=-160.56H17-C14-H18-Si2= -37.85H18-C14-H17-H11= 24.57 H17-C14-H18-F12= -24.69H18-C13-C14-H17= 179.02H17-H15-H18-Si2= -67.71 H18-H15-H17-H11= 75. H17-H15-H18-F12= -68.68H18-C13-H17-H15= -34.41 H18-C14-H17-H15= 123.34H17-H16-H18-Si2= -2.76H18-H16-H17-H11= -31.08 H17-H16-H18-F12= 18.08H18-C13-H17-H16= 31.33H18-C14-H17-H16=-123.67 H18-H15-H17-H16= -67.68 H19-Si2-C3-C1=-149.34 H19-Si2-C1-C4= 121.49 H19-Si2-C3-C4=-140.28 H19-Si2-C1-C5= 142.48 H19-Si2-C3-C5=-158.8 H19-Si2-C5-C4= 49.03 H19-Si2-C1-H6= 130.84 H19-Si2-C4-H6=-144.33 H19-Si2-C5-H6= -56.01 H19-Si2-C1-H7= 170.85 H19-Si2-C3-H7= 178.51 H19-Si2-C4-H7= 172.46 H19-Si2-C5-H7= 156.09 H19-Si2-C1-H8= 99.28 H19-Si2-C3-H8=-111.53 H19-Si2-C4-H8= -52.43 H19-Si2-C5-H8= 20.22 H19-Si2-C3-H9=-154.33 H19-Si2-C4-H9= 98.55 H19-Si2-C5-H9= 64.19 H19-Si2-C3-H10= 101.96 H19-Si2-H10-C4=-126.16 H19-Si2-H10-C5=-156.56 H19-Si2-H10-H7=-177.16 H19-Si2-H10-H9=-130.11 H19-Si2-C3-H11= -17.29 H19-Si2-H11-C4=-158.97 H19-Si2-H11-H8=-132.66 H19-Si2-H11-H9=-170.83 H19-Si2-H10-H11= -54.85 H19-Si2-F12-C1= 147.63 H19-F12-C3-C1= -99.59 H19-Si2-F12-C3=-107.59 H19-F12-C1-C4= 83.51 H19-F12-C3-C4=-123.9 H19-F12-C1-C5= 116.47 H19-F12-C3-C5=-124.64 H19-F12-C1-H6= 124.61 H19-F12-C1-H7= 137.59 H19-F12-C3-H7=-145.68 H19-F12-C1-H8= 65.81 H19-F12-C3-H8= -91.63 H19-F12-C3-H9=-154.2 H19-Si2-F12-H10=-109.79 H19-F12-H10-C3= -47.42 H19-F12-H10-C4= -84.71 H19-F12-H10-C5=-103.99 H19-F12-H10-H7=-125.84 H19-F12-H10-H9= -99.48 H19-F12-C3-H11= 28.51 H19-F12-H10-H11= -16.12 H19-C13-Si2-C1= 176.97 H19-C13-Si2-C3= -69.22 H19-C13-Si2-C4=-107.32 H19-C13-Si2-C5=-149.89H19-C13-Si2-H10= -43.51 H19-C13-Si2-H11= -66.56 H19-C13-F12-C1=-161. H19-C13-Si2-F12= 53.59 H19-C13-F12-C3= -97.92H19-C13-F12-H10= -87.82 C14-H19-Si2-C1= -37.49 C14-H19-Si2-C3= 86.78 C14-H19-Si2-C4= 59.42 C14-H19-Si2-C5= 26.85 C14-H19-Si2-H10= 112.39C14-H19-Si2-H11= 80.16 C14-H19-F12-C1= -0.74 C14-H19-Si2-F12=-162.42 C14-H19-F12-C3= 56.42C14-H19-F12-H10= 73. H19-C13-C14-Si2= 121.93 H15-H19-Si2-C1= -28.38 H15-H19-Si2-C3= 95.89 H15-H19-Si2-C4= 68.53 H15-H19-Si2-C5= 35.96H15-H19-Si2-H10= 121.5 H15-H19-Si2-H11= 89.27 H15-H19-F12-C1= 6.04H15-H19-Si2-F12=-153.31 H15-H19-F12-C3= 63.19H15-H19-F12-H10= 79.77H15-C14-H19-Si2= 41.97 H15-C14-H19-F12= 31.63H19-C13-C14-H15=-176.56 H16-H19-Si2-C1= -31.77 H16-H19-Si2-C3= 92.49 H16-H19-Si2-C4= 65.13 H16-H19-Si2-C5= 32.57 H16-H19-Si2-H10= 118.11H16-H19-Si2-H11= 85.88 H16-H19-F12-C1= 12.76 H16-H19-Si2-F12=-156.7 H16-H19-F12-C3= 69.92H16-H19-F12-H10= 86.5 H16-C14-H19-Si2= 166.83H16-C14-H19-F12= 156.49H19-C13-C14-H16= -56.35 H15-H16-H19-Si2= 5.68H15-H16-H19-F12= -11.9 H19-C13-H15-H16= -27.99 H19-C14-H16-H15=-146.76 H17-H19-Si2-C1= -62.36 H17-H19-Si2-C3= 61.9 H17-H19-Si2-C4= 34.54 H17-H19-Si2-C5= 1.98H17-H19-Si2-H10= 87.52 H17-H19-Si2-H11= 55.28 H19-H17-H11-C3= 69.99 H19-H17-H11-C4= 111.45 H19-H17-H11-H8= 129.26 H19-H17-H11-H9= 125.25H19-H17-H11-H10= 45.28 H17-H19-F12-C1= -26.88H17-H19-Si2-F12= 172.71 H17-H19-F12-C3= 30.27 H17-H19-F12-H10= 46.86F12-H19-H17-H11= -44.24H19-C13-H17-H11= 79.14 H17-C14-H19-Si2= -85.79H19-C14-H17-H11= 49.26H17-C14-H19-F12= -96.13 H19-C13-C14-H17= 63.82H15-H17-H19-Si2= 70.68H15-H17-H19-F12= 75.02 H19-C13-H17-H15=-154.71H19-C14-H17-H15= 148.02H17-H16-H19-Si2= -51.54 H19-H16-H17-H11= 4.76H17-H16-H19-F12= -69.11H19-C13-H17-H16= -88.98 H19-C14-H17-H16= -98.98H19-H16-H15-H17= -67.02 H18-H19-Si2-C1= 31.45 H18-H19-Si2-C3= 155.72 H18-H19-Si2-C4= 128.36 H18-H19-Si2-C5= 95.8 H18-H19-Si2-H10=-178.66H18-H19-Si2-H11= 149.1 H18-H19-F12-C1= 56.46 H18-H19-Si2-F12= -93.47 H18-H19-F12-C3= 113.61H18-H19-F12-H10= 130.19 H19-C13-H18-Si2=-114.5 H19-C13-H18-F12= -85.73H18-H19-C14-Si2= -72.68 H19-C13-H18-C14= 117.75H15-H18-H19-Si2= -78.24H15-H18-H19-F12=-113.21 H19-C13-H18-H15= 141.15H18-H19-C14-H15= -30.72H19-C13-H18-H16= 95.11 H18-H19-C14-H16= 94.14H19-H18-H15-H16= -56.95H18-H19-H17-H11=-118.02 H19-C13-H18-H17= 117.11H18-H19-C14-H17=-158.48H19-H18-H15-H17= 1.25 H18-H19-H16-H17=-114.18 H20-C1-Si2-C3= 138.09 H20-C1-C4-Si2=-109.95 H20-C1-C4-C3=-103.11 H20-Si2-C3-C4= 25.52 H20-C1-C5-Si2=-123.53 H20-C1-C5-C3=-135.01 H20-C5-C3-Si2= -7.62 H20-C1-C5-C4=-160.03 C4-C5-H20-Si2= -13.69 H20-C5-C4-C3= 34.42 H6-H20-Si2-C3= -18.91 H20-C1-H6-C4=-148.67 C4-H6-H20-Si2= 6.19 H20-H6-C4-C3= 11.33 H20-C1-C5-H6= 76.37 H6-C5-H20-Si2=-152.27 H20-C5-H6-C4= 149.27 H20-C1-H7-C3=-144.16 H7-H20-Si2-C3= 18.6 H20-C1-H7-C4=-178.66 C4-H7-H20-Si2= -42.6 H20-H7-C4-C3= 75.58 H20-C1-C5-H7= -41.25 H7-C5-H20-Si2= 101.12 H20-C5-H7-C3=-102.95 H20-C5-H7-C4=-136.42 H20-C1-H7-H6= 108.68 H6-H7-H20-Si2=-107.4 H20-H7-H6-C4= 103.93 H20-C5-H7-H6= 103.44 H20-C1-C3-H8= 151.58 H20-Si2-C3-H8= 54.27 H20-C1-C4-H8= 147.83 H20-Si2-C4-H8= 98.08 H20-C1-C5-H8= 172.5 H8-C5-H20-Si2= -49.47 H20-C5-H8-C3= 80.22 H20-C5-C4-H8= -85.05 H20-C1-H6-H8=-175.75 H8-H6-H20-Si2= -18.92 H20-H6-H8-C3= 48.13 H20-H6-C4-H8=-108.18 H20-C5-H8-H6=-108.26 H20-H7-C3-H8= -90.42 H20-H7-C4-H8= -55.24 H20-H7-H6-H8= 98.51 H20-C1-C3-H9= 107.15 H20-Si2-C3-H9= 11.47 H20-C1-C4-H9= 17.6 H20-Si2-C4-H9=-110.94 H20-C1-C5-H9=-153.86 H9-C5-H20-Si2= 13.04 H20-C5-H9-C3= -8.59 H20-C5-C4-H9= 158.28 H20-C1-H6-H9=-139.34 H9-H6-H20-Si2= 20.81 H20-H6-H9-C3= -16.89 H20-H6-C4-H9= 145.31 H20-C5-H9-H6=-165.56 H20-C1-H7-H9= 177.58 H9-H7-H20-Si2= -46.76 H20-H7-H9-C3= 51.19 H20-H7-C4-H9=-172.14 H20-C5-H9-H7= 87.6 H20-H7-H9-H6= -62.56 H20-C1-H8-H9= -50.05 H20-C5-H8-H9= 152.62 H20-H6-H8-H9= 111.76 H20-H7-H9-H8= -13.27 H20-C1-Si2-H10= 114.2 H20-C1-C3-H10= 20.32 H20-Si2-C3-H10= -92.24 H20-C1-C4-H10= -77.02 H20-Si2-H10-C4= 57.94 H20-C1-C5-H10=-116.68 H10-Si2-H20-C5= -34.83 H20-C5-C3-H10= 98.34 H20-C5-C4-H10= 63.12 H10-Si2-H20-H6= -45.48 H20-H6-C4-H10= 49.11 H20-C1-H7-H10=-130.8 H10-Si2-H20-H7= -7.97 H20-H7-C3-H10= 126.49 H20-H7-C4-H10= 98.84 H20-C5-H7-H10=-106.15 H20-Si2-H10-H9= 53.99 H20-C5-H9-H10= 17.03 H20-H6-H9-H10= 7.4 H20-H7-H9-H10= 78.75 H20-C1-Si2-H11= 155.97 H20-C1-C3-H11=-144.53 H20-Si2-C3-H11= 148.51 H20-C1-C4-H11=-123.59 H20-Si2-H11-C4= -2.29 H11-Si2-H20-C5= 7.36 H20-C5-C3-H11=-117.65 H20-C5-C4-H11= 19.87 H11-Si2-H20-H6= -3.29 H20-H6-C4-H11= -23.68 H11-Si2-H20-H7= 34.22 H20-H7-C3-H11=-117.37 H20-H7-C4-H11= 77.83 H20-C1-H8-H11=-128.74 H20-Si2-H11-H8= 24.02 H20-C5-H8-H11= 78.33 H20-H6-H8-H11= 47.93 H20-Si2-H11-H9= -14.15 H20-C5-H9-H11= -21.36 H20-H6-H9-H11= -33.57 H20-H7-H9-H11= 48.23 H20-Si2-H10-H11= 129.25 H20-C5-H10-H11= -99.63 H20-H7-H10-H11= -66.83 H20-C1-Si2-F12= 24.36 H20-C1-C3-F12= -35.16 H20-Si2-F12-C3= 114.06 H20-F12-C3-C4= -16.3 F12-Si2-H20-C5=-119.33 H20-C5-C3-F12= 23.55 F12-H20-C5-C4= -42.14 F12-Si2-H20-H6=-129.98 H6-H20-F12-C3= 19.86 F12-H20-H6-C4= -20.38 F12-H20-C5-H6= 179.28 F12-Si2-H20-H7= -92.47 H20-H7-C3-F12= 48.01 F12-H20-H7-C4= -76.23 F12-H20-C5-H7= 72.67 F12-H20-H7-H6=-141.03 H20-F12-C3-H8= 15.98 F12-H20-C5-H8= -77.92 F12-H20-H6-H8= -45.49 H20-F12-C3-H9= -46.6 F12-H20-C5-H9= -15.41 F12-H20-H6-H9= -5.76 F12-H20-H7-H9= -80.4 H20-C1-F12-H10= 140.71 H20-Si2-F12-H10= 111.86 H20-F12-H10-C3= 55.55 H20-F12-H10-C4= 18.26 H20-C5-H10-F12= 1.43 H10-F12-H20-H6= 1.65 H20-H7-H10-F12= 29.25 H20-F12-H10-H9= 3.49 H20-F12-C3-H11= 136.11H20-F12-H10-H11= 86.86 H20-C1-Si2-C13= -96.92 C13-Si2-H20-C5= 133.13 C13-Si2-H20-H6= 122.48 C13-Si2-H20-H7= 159.99 H20-C1-F12-C13=-124.7 H20-Si2-C13-F12= 97.4 C13-F12-H20-C5= 89.59 C13-F12-H20-H6= 89.9 C13-F12-H20-H7= 115.31 H20-C1-Si2-C14=-121.39 C14-Si2-H20-C5= 102.73 C14-Si2-H20-H6= 92.08 C14-Si2-H20-H7= 129.59H20-Si2-C13-C14= -85.98H20-F12-C13-C14= -54.91 H20-Si2-C13-H15= -62.13H20-F12-C13-H15= -20.9 H20-Si2-C14-H15= -18.1 H20-Si2-C13-H16= -87.26H20-F12-C13-H16= -92.1 H20-Si2-C14-H16= 110.23 H20-Si2-H11-H17= 108.23H20-Si2-C13-H17=-108.92H20-F12-C13-H17= -83.51 H20-Si2-C14-H17=-124.9 H20-C1-Si2-H18= -74.15 H18-Si2-H20-C5= 148.08 H18-Si2-H20-H6= 137.43 H18-Si2-H20-H7= 174.94 H20-C1-F12-H18=-102.66 H20-Si2-H18-F12= 89.3 H18-F12-H20-C5= 110.38 H18-F12-H20-H6= 110.68 H18-F12-H20-H7= 136.09H20-Si2-C13-H18= 37.79H20-F12-C13-H18= 76.05 H20-Si2-H18-C14=-114.06H20-F12-H18-C14= -83.72H20-Si2-H18-H15= -89.05 H20-F12-H18-H15= -57.75H20-Si2-H18-H16=-120.82H20-F12-H18-H16= -99.17 H20-Si2-H18-H17=-122.48H20-F12-H18-H17= -89.09 H20-C1-Si2-H19= -94.84 H19-Si2-H20-C5= 150.99 H19-Si2-H20-H6= 140.34 H19-Si2-H20-H7= 177.85 H20-C1-F12-H19=-131.49H20-Si2-H19-F12= 89.07 H19-F12-H20-C5= 89.01 H19-F12-H20-H6= 89.32 H19-F12-H20-H7= 114.73H20-Si2-C13-H19= 150.99 H20-F12-C13-H19=-178.44H20-Si2-H19-C14= -73.35H20-F12-H19-C14= -16.84 H20-Si2-H19-H15= -64.24H20-F12-H19-H15= -10.07H20-Si2-H19-H16= -67.63 H20-F12-H19-H16= -3.34H20-Si2-H19-H17= -98.22H20-F12-H19-H17= -42.98 H20-Si2-H19-H18= -4.41H20-F12-H19-H18= 40.35 H21-C1-Si2-C3=-102.12 H21-C1-C4-Si2= 108.04 H21-C1-C4-C3= 114.88 H21-Si2-C3-C4= -15.01 H21-C1-C5-Si2= 117.63 H21-C1-C5-C3= 106.15 C5-H21-Si2-C3= 40.91 H21-C1-C5-C4= 81.13 C4-C5-H21-Si2= -62.77 H21-C5-C4-C3= 75.27 H6-H21-Si2-C3= 38.56 H21-C1-H6-C4= 104.41 C4-H6-H21-Si2= -35.66 H21-H6-C4-C3= 49.27 H21-C1-C5-H6= -42.47 H6-C5-H21-Si2=-174.78 H21-C5-H6-C4= 103.82 H21-C1-H7-C3= 100.78 H21-Si2-C3-H7= -56.22 H21-C1-H7-C4= 66.29 H21-Si2-C4-H7= -76.52 H21-C4-H7-C3= -90.54 H21-C1-C5-H7=-160.1 H7-C5-H21-Si2= 71.13 H21-C5-H7-C3= -98.61 H21-C5-H7-C4=-132.08 H21-C1-H7-H6= -6.38 H7-H6-H21-Si2= 28.65 H21-H6-H7-C3= -60.13 H21-H6-H7-C4= -76.34 H21-C5-H7-H6= 107.78 H8-H21-C1-Si2= 75.32 H21-C1-C3-H8= -44.29 H21-Si2-C3-H8= 13.74 H21-C1-C4-H8= 5.83 H21-Si2-C4-H8= 58.6 H21-H8-C4-C3= -88.01 H21-C1-C5-H8= 53.65 H8-C5-H21-Si2= -82.43 H21-C5-H8-C3= 98.51 H21-C5-C4-H8= -44.2 H21-C1-H6-H8= 77.33 H8-H6-H21-Si2= -61.8 H21-H6-H8-C3= 77.21 H21-H6-C4-H8= -70.24 H21-C5-H8-H6= -89.97 H8-H21-C1-H7= -51.53 H21-H8-C3-H7= 61.73 H21-H8-C4-H7= 39.56 H21-C1-C3-H9= -88.73 H21-Si2-C3-H9= -29.05 H21-C1-C4-H9=-124.41 H21-Si2-C4-H9=-150.43 H21-C4-H9-C3=-153.66 H21-C1-C5-H9= 87.3 H9-C5-H21-Si2= -73.92 H21-C5-H9-C3= 59.94 H21-C5-C4-H9=-160.86 H21-C1-H6-H9= 113.75 H9-H6-H21-Si2= -37.05 H21-H6-H9-C3= 23.68 H21-H6-C4-H9=-176.76 H21-C5-H9-H6= -97.03 H21-C1-H7-H9= 62.53 H21-C4-H9-H7= -52.9 H21-C5-H9-H7= 156.13 H21-H6-H7-H9=-103.39 H9-H8-H21-C1= 23.84 H9-H8-H21-Si2= 70.55 H21-H8-H9-C3= -70.96 H21-H8-C4-H9= 151.43 H21-C5-H8-H9= 170.91 H21-H6-H8-H9= 140.84 H21-H8-H9-H7= 2.25 H21-C1-Si2-H10=-126.01 H21-C1-C3-H10=-175.55 H21-Si2-C3-H10=-132.77 H21-C1-C4-H10= 140.97 H21-Si2-H10-C4= 13.65 H21-C4-C3-H10= 129.06 H21-C1-C5-H10= 124.47 H10-Si2-H21-C5= 20.97 H21-C5-C3-H10= 144.41 H21-C5-C4-H10= 103.98 H10-Si2-H21-H6= 18.61 H21-H6-C4-H10= 87.05 H21-C1-H7-H10= 114.15 H21-Si2-H10-H7= -37.35 H21-C4-H10-H7= 67.6 H21-C5-H7-H10=-101.81 H21-H6-H7-H10= -69.79 H10-Si2-H21-H8= -30.75 H21-H8-C3-H10= 119.85 H21-H8-C4-H10=-103.11 H21-Si2-H10-H9= 9.7 H21-C4-H10-H9= 160.26 H21-C5-H9-H10= 85.55 H21-H6-H9-H10= 47.97 H21-H8-H9-H10= -70.43 H21-C1-Si2-H11= -84.24 H21-C1-C3-H11= 19.59 H21-Si2-C3-H11= 107.98 H21-C1-C4-H11= 94.4 H21-Si2-H11-C4= -39.76 H21-C4-C3-H11=-112.2 H11-Si2-H21-C5= 63.47 H21-C5-C3-H11= -71.58 H21-C5-C4-H11= 60.73 H11-Si2-H21-H6= 61.11 H21-H6-C4-H11= 14.26 H11-H8-H21-C1= -58.81 H21-Si2-H11-H8= -13.45 H21-H8-C3-H11=-127. H21-H8-C4-H11=-104.22 H21-C5-H8-H11= 96.62 H21-H6-H8-H11= 77.01 H21-Si2-H11-H9= -51.62 H21-C4-H11-H9=-179.4 H21-C5-H9-H11= 47.17 H21-H6-H9-H11= 7. H21-H8-H11-H9= 114.94 H21-Si2-H10-H11= 84.96 H21-C4-H10-H11= -88.98 H21-C5-H10-H11= -50.64 H21-H8-H11-H10= 77.59 H21-C1-Si2-F12= 144.15 H21-C1-C3-F12= 128.97 H21-Si2-F12-C3= 122.7 H21-C4-C3-F12= 43.14 F12-Si2-H21-C5= -85.38 H21-C5-C3-F12= 69.62 F12-Si2-H21-H6= -87.74 F12-C1-H21-H8= 100.9 F12-Si2-H21-H8=-137.1 H21-H8-C3-F12= 6.82 H21-C1-F12-H10=-111.46 H21-Si2-F12-H10= 120.5 H21-C4-H10-F12= 8.52 H21-C5-H10-F12= 50.42 H21-C1-Si2-C13= 22.87 C13-Si2-H21-C5= 159.69 C13-Si2-H21-H6= 157.34 C13-Si2-H21-H8= 107.98 H21-C1-F12-C13= -16.87H21-Si2-C13-F12= 132.58 H21-C1-Si2-C14= -1.61 C14-Si2-H21-C5= 137.81 C14-Si2-H21-H6= 135.46 C14-Si2-H21-H8= 86.1 H21-Si2-C13-C14= -50.81 H15-H21-C1-Si2= 0.75 H15-H21-C1-C3= -44.35 H15-H21-Si2-C3= -97.83 H15-H21-C1-C4= -76.83 H15-H21-Si2-C4=-106.67 H15-H21-C4-C3= 55.92 H15-H21-C1-C5=-112.62 H15-H21-C5-Si2= 50.54 H15-H21-C5-C3= 21.68 H15-H21-C5-C4= -12.23 H15-H21-C1-H6=-130.77 H15-H21-H6-C4= 36.78 H15-H21-C5-H6=-124.24 H15-H21-C1-H7=-126.1 H15-H21-C4-H7= 154.33 H15-H21-C5-H7= 121.67 H15-H21-H6-H7= 101.09 H15-H21-H8-C1= 121.01 H15-H21-H8-C3= 83.62 H15-H21-H8-C4= 126.18 H15-H21-C5-H8= -31.89 H15-H21-H6-H8= 10.64 H15-H21-C4-H9=-148.5 H15-H21-C5-H9= -23.38 H15-H21-H6-H9= 35.39 H15-H21-H8-H9= 144.85H15-H21-Si2-H10=-117.77 H15-H21-C4-H10= 78.62 H15-H21-C5-H10= 34.25H15-H21-Si2-H11= -75.28 H15-H21-C4-H11= 30.23 H15-H21-H8-H11= 62.2 H15-H21-C1-F12= 26.33H15-H21-Si2-F12= 135.88 C13-H15-H21-C1= -19.13H21-Si2-C13-H15= -26.95 C13-H15-H21-C4= -74.64 C13-H15-H21-C5= -68.34 C13-H15-H21-H6=-100.79 C13-H15-H21-H8= -92.02 H21-H15-C13-F12= 8.7 C14-H15-H21-C1= 2.29C14-H15-H21-Si2= 2.85 C14-H15-H21-C4= -53.22 C14-H15-H21-C5= -46.92 C14-H15-H21-H6= -79.37 C14-H15-H21-H8= -70.6 H21-H15-C14-C13= -33.16H21-Si2-C13-H16= -52.09 H21-Si2-C14-H16= 130.71 H16-H15-H21-C1= -25.26H16-H15-H21-Si2= -24.7 H16-H15-H21-C4= -80.77 H16-H15-H21-C5= -74.47 H16-H15-H21-H6=-106.92 H16-H15-H21-H8= -98.15H21-H15-H16-C13= 6.53H21-H15-C14-H16=-157.59 H21-Si2-H11-H17= 70.76 H21-C4-H11-H17= -31.19 H21-H8-H11-H17= -59.58 H21-Si2-C13-H17= -73.74H21-Si2-C14-H17=-104.43 H17-H15-H21-C1= 42.13 H17-H15-H21-Si2= 42.69 H17-H15-H21-C4= -13.37 H17-H15-H21-C5= -7.08 H17-H15-H21-H6= -39.53 H17-H15-H21-H8= -30.76H21-H15-H17-H11= -5.13 H21-H15-H17-C13= -70.46H21-H15-C14-H17= 89.38H21-H15-H17-H16=-147.81 H21-C1-Si2-H18= 45.64 H18-Si2-H21-C5=-176.76 H18-Si2-H21-H6=-179.12 H18-Si2-H21-H8= 131.52 H21-C1-F12-H18= 5.18H21-Si2-H18-F12= 128.63 H21-Si2-C13-H18= 72.97H21-Si2-H18-C14= -74.72 H18-H15-H21-C1= -44.86 H21-Si2-H18-H15= -49.71 H18-H15-H21-C4=-100.37 H18-H15-H21-C5= -94.08 H18-H15-H21-H6=-126.53 H18-H15-H21-H8=-117.75H21-H15-H18-F12= 42.88 H21-H15-C13-H18= -85.5 H21-H15-C14-H18= -57.84H21-Si2-H18-H16= -81.49 H21-H15-H18-H16= 169.75H21-Si2-H18-H17= -83.15H21-H15-H18-H17= 111.56 H21-C1-Si2-H19= 24.94 H19-Si2-H21-C5= 156.72 H19-Si2-H21-H6= 154.36 H19-Si2-H21-H8= 105. H21-C1-F12-H19= -23.66H21-Si2-H19-F12= 136.38 H21-Si2-C13-H19=-173.83H21-Si2-H19-C14= -26.04 H19-H15-H21-C1= -13.18 H19-Si2-H21-H15= 17.98 H19-H15-H21-C4= -68.69 H19-H15-H21-C5= -62.4 H19-H15-H21-H6= -94.85 H19-H15-H21-H8= -86.07H21-H15-H19-F12= -1.48 H21-H15-C13-H19= 155.32H21-H15-C14-H19= -35.71H21-Si2-H19-H16= -20.32 H21-H15-H16-H19= 14.57H21-Si2-H19-H17= -50.91H21-H15-H17-H19= -80.99 H21-Si2-H19-H18= 42.91H21-H15-H18-H19= 112.81 H21-C1-H20-Si2=-121.75 H20-H21-Si2-C3= 112.94 H20-H21-Si2-C4= 104.09 H20-H21-C4-C3= -77.49 H21-C1-H20-C5= 120.8 H20-H21-C5-Si2= -77.08 H20-H21-C5-C3=-105.94 H20-H21-C5-C4=-139.85 H21-C1-H20-H6= 93.27 H20-H21-H6-C4=-104.63 H20-H21-C5-H6= 108.14 H21-C1-H20-H7= 139.04 H7-H20-H21-Si2= -74.42 H21-H20-H7-C3= 55.69 H21-H20-H7-C4= 24.37 H20-H21-C5-H7= -5.95 H21-H20-H7-H6= -40.43 H20-C1-H21-H8=-160.54 H20-H21-H8-C3= -49.92 H20-H21-H8-C4= -7.36 H20-H21-C5-H8=-159.51 H20-H21-H6-H8=-130.77 H8-H21-H20-H7= -14.83 H20-H21-C4-H9= 78.09 H20-H21-C5-H9=-151. H20-H21-H6-H9=-106.01 H21-H20-H7-H9= 20.2 H20-H21-H8-H9= 11.31 H20-H21-Si2-H10= 92.99 H20-H21-C4-H10= -54.79 H20-H21-C5-H10= -93.37 H21-H20-H7-H10= 73.41H20-H21-Si2-H11= 135.49 H20-H21-C4-H11=-103.18 H20-H21-H8-H11= -71.34 H21-C1-H20-F12=-134.44H20-H21-Si2-F12= -13.36 H21-H20-F12-C3= -44.98 F12-H20-H21-C4= 62.63 F12-H20-H21-C5= 82.05 F12-H20-H21-H6= 107.89 F12-H20-H21-H8= 65.34H21-H20-F12-H10= -63.19 H20-H21-Si2-C13=-128.28H21-H20-F12-C13= 25.06H20-H21-Si2-C14=-150.16 H20-C1-H21-H15= 124.89 H15-H21-H20-H7=-116.23H15-H21-H20-F12= -36.07 H20-H21-H15-C13= 22.85H20-H21-H15-C14= 44.27H20-H21-H15-H16= 16.72 H20-H21-H15-H17= 84.11H20-H21-Si2-H18=-104.74H21-H20-F12-H18= 45.85 H20-H21-H15-H18= -2.88H20-H21-Si2-H19=-131.26H21-H20-F12-H19= 24.48 H20-H21-H15-H19= 28.8 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.0914 Y= -1.8990 Z= 0.1763 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0947 Y= -1.8767 Z= 0.1815 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.0894 Y= -1.8704 Z= 0.1877 ================================================== 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. 2 9 57 -0.209 0.901 1.120 8 19 19 119.937 -158.397 1.425 9 21 21 186.476 223.246 1.496 9 16 16 16.135 70.297 22.710 9 15 15 9.140 27.902 3.100 9 15 16 12.637 -48.610 43.226 9 14 14 1.306 105.799 219796.505 10 16 16 13.285 -39.666 4.124 10 15 15 6.291 -24.429 5.588 10 15 17 15.928 25.735 1.696 10 14 14 -1.544 -33.025 1263.558 11 16 16 8.102 -34.478 10.377 11 16 17 14.242 53.279 43.579 11 15 15 1.108 -16.159 195.833 11 15 17 10.745 82.652 587.732 11 15 16 4.605 -33.428 199.773 11 14 16 0.688 -2.617 2.252 12 18 18 98.385 170.534 3.469 12 15 15 -0.843 3.791 1.344 12 15 16 2.654 -6.531 1.521 13 17 17 13.814 91.296 102.958 13 16 16 1.533 17.109 92.848 13 15 15 -5.461 66.789 477.216 13 15 17 4.176 39.098 501.302 13 15 16 -1.964 35.458 3260.663 13 14 17 0.259 3.430 124.522 14 20 57 -0.151 1.391 17.003 17 41 44 0.580 2.801 4.931 18 42 43 4.845 -14.762 6.526 19 42 44 4.205 -11.366 3.507 20 42 44 0.653 3.094 5.146 20 42 43 -1.813 -10.104 27.312 21 43 44 0.113 -1.150 19.064 22 33 49 -0.266 1.956 12.098 23 40 47 -0.412 1.533 1.234 24 41 47 0.925 7.930 78.047 24 32 51 -0.010 2.041 287242.175 25 36 49 0.252 -2.005 15.747 26 32 52 0.043 0.987 184.165 27 35 50 -0.005 -2.957 13045004.331 29 39 49 0.762 -2.749 2.018 29 37 52 -0.115 6.297 16125.304 31 41 51 0.156 -1.708 35.110 37 45 50 -0.758 -3.028 3.024 39 44 55 0.037 1.202 669.041 43 45 57 1.954 6.278 3.255 46 49 51 -0.083 -2.143 574.592 47 Active Fermi resonances over 47 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 3 3 5.87031 -16.547 2 2 4 4 11.84496 -13.195 2 2 3 3 3.81081 -45.112 3 3 7 7 74.80795 -14.645 3 3 4 4 8.03415 -32.146 5 5 11 11 88.25433 -50.397 5 5 10 10 77.88844 -11.121 5 5 6 6 10.36562 -69.058 6 6 13 13 91.02683 -15.897 6 6 11 11 77.88871 -37.441 6 6 10 10 67.52282 -14.808 6 6 8 8 51.10981 -13.741 7 7 12 12 61.61043 -118.407 9 9 10 10 5.69878 -18.074 10 10 11 11 10.36589 -21.806 11 11 13 13 13.13812 -48.123 14 14 16 16 14.82885 -28.574 14 14 15 15 7.83440 -22.095 15 15 17 17 19.27469 -10.158 15 15 16 16 6.99445 -35.606 16 16 17 17 12.28025 -24.603 22 22 23 23 11.30115 -12.770 56 56 57 57 18.22852 -13.560 23 Active 2-2 Darling-Dennison resonances over 23 (1-1) I J Freq. Diff. Darl. Denn. 1 8 55.80350 -10.437 1 6 30.24859 11.544 1 5 25.06578 -26.935 1 2 1.02975 10.297 2 8 54.77375 -29.831 2 5 24.03604 -20.953 2 4 5.92248 14.622 2 3 1.90541 -40.032 3 10 61.07485 -10.629 3 8 52.86835 25.912 3 7 37.40398 23.405 4 12 64.19212 11.994 4 10 57.05777 16.386 4 9 54.20839 -27.303 5 13 50.69623 41.665 5 11 44.12716 30.770 6 13 45.51341 24.559 6 11 38.94435 -24.855 6 10 33.76141 -10.795 6 8 25.55491 16.247 8 13 19.95851 34.347 9 13 14.60139 12.991 9 11 8.03233 11.964 9 10 2.84939 11.127 10 13 11.75201 -11.400 10 11 5.18295 77.164 11 13 6.56906 26.718 11 12 1.95140 17.135 14 15 3.91720 12.355 15 17 9.63735 -12.081 15 16 3.49722 14.581 16 17 6.14012 13.889 30 32 81.21139 10.757 33 35 41.58466 26.712 33 34 39.54499 11.448 41 43 78.56324 -14.275 42 44 34.32176 -15.056 43 44 2.46619 7.378 49 52 78.42497 -22.431 50 53 75.41858 -18.252 50 52 31.84630 -26.928 50 51 19.42282 38.923 52 53 43.57229 -13.223 53 55 64.50524 -47.806 53 54 59.96493 27.514 54 57 87.81995 43.483 54 56 78.70569 -53.879 56 57 9.11426 -27.239 48 Active 1-1 Darling-Dennison resonances over 48 ================================================== 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 0.100392D-05 0.156629D-05 0.000000D+00 4 0.910644D-05 0.441949D-04 0.124830D-03 0.000000D+00 5 0.107522D-04 0.761788D-05 0.000000D+00 0.000000D+00 0.000000D+00 6 0.757999D-05 0.110830D-04 0.726350D-05 0.000000D+00 0.197534D-04 7 0.000000D+00 0.000000D+00 0.000000D+00 0.412548D-05 0.000000D+00 8 0.108656D-05 0.809092D-04 0.251525D-04 0.143185D-05 0.936949D-05 9 0.440037D-05 0.249219D-04 0.898892D-04 0.562107D-04 0.113148D-05 10 0.973144D-04 0.358826D-05 0.173385D-05 0.728310D-05 0.177312D-04 11 0.145362D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.256156D-04 12 0.000000D+00 0.000000D+00 0.146563D-05 0.000000D+00 0.000000D+00 13 0.266692D-05 0.470198D-05 0.100136D-05 0.000000D+00 0.607642D-04 14 0.121554D-02 0.329848D-02 0.896163D-02 0.918618D-01 0.248118D-03 15 0.486321D-02 0.130645D-01 0.174090D-01 0.448578D-02 0.427698D-01 16 0.404480D-02 0.160670D-01 0.511961D-01 0.103482D-01 0.171590D-01 17 0.134659D-02 0.240319D-02 0.568110D-02 0.759731D-03 0.388281D-01 18 0.372041D-02 0.439712D-02 0.574593D-02 0.668123D-04 0.832945D-04 19 0.195324D-02 0.886176D-01 0.365171D-01 0.117593D-02 0.385804D-02 20 0.118496D+00 0.124144D-03 0.717068D-02 0.279894D-03 0.218328D-02 21 0.535290D-02 0.294252D-01 0.565457D-01 0.492166D-01 0.105115D-03 22 0.260356D-02 0.241180D-02 0.366904D-03 0.386245D-04 0.918947D-02 23 0.361484D-02 0.229690D-02 0.100784D-02 0.818271D-04 0.388542D-01 24 0.734069D-02 0.358890D-02 0.140296D-02 0.338409D-03 0.210778D-02 25 0.994450D-02 0.731442D-02 0.174127D-02 0.646824D-03 0.484216D-01 26 0.819545D-03 0.122528D-02 0.117250D-02 0.245234D-02 0.105273D-02 27 0.198015D-03 0.979671D-04 0.587620D-03 0.151433D-01 0.788915D-04 28 0.395160D-02 0.623871D-02 0.196763D-02 0.189132D-03 0.586626D-02 29 0.259315D-01 0.271354D-01 0.179480D-01 0.905487D-04 0.128005D-03 30 0.403291D-01 0.224872D-01 0.183369D-02 0.939383D-03 0.141193D-01 31 0.810685D-02 0.988851D-02 0.486827D-02 0.693411D-03 0.638815D-02 32 0.274971D-03 0.204454D-03 0.137654D-03 0.627903D-04 0.249064D-02 33 0.120925D-02 0.679170D-02 0.203665D-01 0.550821D-02 0.107414D-02 34 0.234423D-02 0.547034D-02 0.862135D-02 0.205881D-01 0.924793D-04 35 0.566671D-03 0.707776D-02 0.137252D-01 0.421340D-02 0.163113D-04 36 0.576502D-02 0.395456D-02 0.655009D-02 0.116563D-02 0.229318D-02 37 0.110798D-01 0.745095D-02 0.727416D-03 0.335523D-03 0.256505D-02 38 0.286628D-03 0.860142D-04 0.164025D-02 0.134766D-02 0.157845D-02 39 0.536603D-02 0.117804D-02 0.724099D-03 0.967195D-03 0.511367D-02 40 0.371691D-02 0.357855D-02 0.268572D-02 0.163075D-02 0.756166D-02 41 0.102993D-01 0.215791D-02 0.263442D-02 0.298644D-02 0.816522D-02 42 0.460150D-02 0.102288D-02 0.426637D-02 0.641250D-02 0.166293D-02 43 0.126830D-01 0.184303D-02 0.120558D-02 0.100071D-01 0.352236D-02 44 0.371472D-02 0.929576D-02 0.322916D-02 0.119763D-02 0.291137D-02 45 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0.132763D-02 0.323946D-03 0.268174D-02 0.720983D-03 49 0.115934D-02 0.389495D-02 0.715190D-02 0.269228D-04 0.101087D-02 50 0.919754D-04 0.389953D-03 0.458455D-03 0.819375D-03 0.215945D-03 51 0.390605D-03 0.633917D-04 0.340513D-02 0.170721D-02 0.134231D-02 52 0.702505D-03 0.106635D-03 0.741303D-02 0.125856D-02 0.148044D-02 53 0.848070D-02 0.722676D-02 0.300654D-02 0.429876D-02 0.120459D-02 54 0.907592D-02 0.201008D-01 0.373433D-02 0.236690D-02 0.233093D-02 55 0.696598D-02 0.178490D-01 0.676906D-02 0.394571D-02 0.262655D-02 56 0.262263D-01 0.227945D-01 0.669404D-02 0.315441D-02 0.379171D-02 57 0.563145D-02 0.792861D-02 0.162736D-01 0.818978D-02 0.673625D-02 31 32 33 34 35 31 0.000000D+00 32 0.483165D-03 0.000000D+00 33 0.775948D-04 0.622926D-04 0.000000D+00 34 0.308420D-02 0.345831D-02 0.615836D-02 0.000000D+00 35 0.131151D-02 0.337375D-03 0.604660D-02 0.332012D-02 0.000000D+00 36 0.145861D-03 0.174974D-01 0.497478D-03 0.332364D-03 0.106756D-03 37 0.815860D-02 0.215949D-02 0.273484D-02 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0.396118D+01 0.215216D+01 0.354856D+01 0.214156D+01 57 0.651341D+01 0.843536D+01 0.686794D+01 0.887023D+01 0.332863D+01 26 27 28 29 30 26 0.454708D+01 27 0.932324D+01 0.282832D+01 28 0.321750D+00 0.185607D+00 0.142877D+01 29 0.311266D+00 0.170186D+00 0.351425D+01 0.414345D+01 30 0.617635D+00 0.244681D+00 0.382393D+01 0.169670D+02 0.604117D+01 31 0.112156D+01 0.568532D+00 0.710985D+01 0.769016D+01 0.844085D+01 32 0.202319D+00 0.150929D+00 0.499393D+00 0.114603D+01 0.121935D+01 33 0.682308D+01 0.392605D+01 0.970962D+00 0.987869D+00 0.108535D+01 34 0.142282D+02 0.115598D+02 0.508190D+00 0.657841D+00 0.705588D+00 35 0.820978D+01 0.503688D+01 0.163483D+00 0.227517D+00 0.240449D+00 36 0.903422D+00 0.744523D+00 0.180435D+01 0.504541D+01 0.670262D+01 37 0.100208D+01 0.689317D+00 0.898446D+01 0.751956D+01 0.912054D+01 38 0.959522D+00 0.870570D+00 0.264123D+01 0.247825D+01 0.306642D+01 39 0.386697D+00 0.363327D+00 0.781149D+00 0.239033D+01 0.324461D+01 40 0.769786D+00 0.786510D+00 0.125920D+01 0.334575D+01 0.340141D+01 41 0.759529D+00 0.952722D+00 0.157006D+01 0.457301D+01 0.413303D+01 42 0.307448D+01 0.287442D+01 0.960066D+00 0.191415D+01 0.207233D+01 43 0.523915D+01 0.428278D+01 0.138562D+01 0.333010D+01 0.313566D+01 44 0.761197D+00 0.516782D+00 0.362073D+01 0.637626D+01 0.562347D+01 45 0.784273D+01 0.467653D+01 0.970550D+00 0.135826D+01 0.185846D+01 46 0.142913D+01 0.551306D+00 0.203852D+01 0.373133D+01 0.411958D+01 47 0.352182D+00 0.199326D+00 0.356899D+01 0.305869D+01 0.452590D+01 48 0.828264D+00 0.342203D+00 0.490230D+00 0.769823D+00 0.119897D+01 49 0.247912D+00 0.475950D+00 0.177418D+01 0.379057D+01 0.308280D+01 50 0.341170D+01 0.259280D+01 0.209875D+01 0.273142D+01 0.349984D+01 51 0.322503D+01 0.295442D+01 0.418234D+01 0.278308D+01 0.421592D+01 52 0.149498D+01 0.159015D+01 0.303280D+01 0.403094D+01 0.397268D+01 53 0.881392D+01 0.137499D+02 0.227459D+01 0.127014D+01 0.178815D+01 54 0.965812D+01 0.111010D+02 0.187368D+01 0.184630D+01 0.199433D+01 55 0.873337D+01 0.957048D+01 0.244497D+01 0.223058D+01 0.245797D+01 56 0.141503D+02 0.314043D+02 0.334914D+01 0.200259D+01 0.238935D+01 57 0.485225D+01 0.619695D+01 0.110928D+02 0.604993D+01 0.844133D+01 31 32 33 34 35 31 0.356834D+01 32 0.894623D+00 0.170553D+01 33 0.305173D+01 0.313646D+00 0.330555D+01 34 0.123774D+01 0.134751D+00 0.539744D+01 0.538016D+01 35 0.130157D+01 0.163234D+00 0.115405D+02 0.666965D+01 0.360123D+01 36 0.398904D+01 0.289994D+01 0.846215D+00 0.135248D+01 0.502790D+00 37 0.129024D+02 0.146367D+01 0.184840D+01 0.161916D+01 0.444085D+00 38 0.364701D+01 0.290050D+01 0.958308D+00 0.157137D+01 0.370953D+00 39 0.178114D+01 0.579060D+01 0.549329D+00 0.432014D+00 0.338737D+00 40 0.246412D+01 0.232251D+01 0.686027D+00 0.852365D+00 0.666980D+00 41 0.333399D+01 0.113330D+00 0.100808D+01 0.136913D+01 0.591155D+00 42 0.147627D+01 0.101583D+00 0.192499D+01 0.363742D+01 0.265655D+01 43 0.266133D+01 0.131176D+00 0.250250D+01 0.720070D+01 0.284872D+01 44 0.504942D+01 0.373643D+00 0.807407D+00 0.830582D+00 0.391159D+00 45 0.121307D+01 -0.896418D-01 0.179180D+01 0.918392D+01 0.355726D+01 46 0.307254D+01 -0.197212D+00 0.123221D+01 0.138371D+01 0.819076D+00 47 0.325790D+01 -0.576262D+00 0.626428D+00 0.691251D+00 0.167455D+00 48 0.711137D+00 0.000000D+00 0.277878D+00 0.546314D+00 0.324856D+00 49 0.310749D+01 0.000000D+00 0.283616D+01 0.129585D+01 0.129060D+01 50 0.266832D+01 -0.105550D+01 0.348109D+01 0.570349D+01 0.286557D+01 51 0.449814D+01 -0.170083D+01 0.447990D+01 0.566556D+01 0.329478D+01 52 0.368748D+01 -0.729830D+00 0.249987D+01 0.283689D+01 0.145305D+01 53 0.528280D+01 -0.878739D+00 0.218772D+02 0.206112D+02 0.148708D+02 54 0.394052D+01 -0.128703D+01 0.115923D+02 0.185157D+02 0.713073D+01 55 0.403226D+01 -0.118732D+01 0.958263D+01 0.132916D+02 0.917591D+01 56 0.401023D+01 -0.203807D+01 -0.420640D+01 0.368069D+02 0.656656D+00 57 0.120896D+02 -0.687709D+01 0.152518D+01 0.671674D+01 0.117943D+01 36 37 38 39 40 36 0.161959D+01 37 0.617075D+01 0.498600D+01 38 0.391911D+01 0.587721D+01 0.222009D+01 39 0.201001D+01 0.212526D+01 0.239120D+01 0.113965D+01 40 0.136101D+01 0.229336D+01 0.209419D+01 0.186170D+01 0.129117D+01 41 0.143917D+01 0.361893D+01 0.262096D+01 0.202021D+01 0.353555D+01 42 0.107418D+01 0.260277D+01 0.150945D+01 0.530979D+00 0.121271D+01 43 0.143978D+01 0.304365D+01 0.115372D+01 0.109244D+01 0.290937D+01 44 0.224723D+01 0.708036D+01 0.289014D+01 0.162469D+01 0.463661D+01 45 0.140255D+01 0.272064D+01 0.134411D+01 0.273515D+00 0.108971D+01 46 0.159736D+01 0.454661D+01 0.113354D+01 0.987843D+00 0.276790D+01 47 0.322420D+01 0.101883D+02 0.834617D+01 0.163972D+01 0.186871D+01 48 0.326086D+00 0.708330D+00 0.188649D+00 0.282585D+00 0.542002D+00 49 0.998989D+00 0.316593D+01 0.756812D+00 0.746857D+00 0.252727D+01 50 0.126766D+01 0.516281D+01 0.270434D+01 0.663697D+00 0.127308D+01 51 0.228576D+01 0.936187D+01 0.660533D+01 0.793524D+00 0.269601D+01 52 0.133638D+01 0.585831D+01 0.280264D+01 0.267385D+00 0.265253D+01 53 0.235732D+01 0.539985D+01 0.439606D+01 0.000000D+00 0.607729D+00 54 0.144395D+01 0.359167D+01 0.261403D+01 0.000000D+00 0.133418D+01 55 0.160608D+01 0.470786D+01 0.269398D+01 0.000000D+00 0.154171D+01 56 0.249652D+01 0.607442D+01 0.463386D+01 0.000000D+00 0.266534D+01 57 -0.528382D+00 0.207093D+02 0.567325D+01 0.000000D+00 0.376656D+01 41 42 43 44 45 41 0.142483D+01 42 0.182116D+01 0.138300D+01 43 0.530372D+01 0.667263D+01 0.380207D+01 44 0.609945D+01 0.234487D+01 0.438281D+01 0.511264D+01 45 0.273936D+01 0.862254D+01 0.141088D+02 0.258673D+01 0.497115D+01 46 0.464674D+01 0.322804D+01 0.552187D+01 0.107109D+02 0.387049D+01 47 0.319077D+01 0.249897D+01 0.267299D+01 0.692843D+01 0.272367D+01 48 0.722458D+00 0.755206D+00 0.105139D+01 0.266718D+01 0.688578D+00 49 0.404074D+01 0.127637D+01 0.435921D+01 0.911990D+01 0.122307D+01 50 0.381641D+01 0.423003D+01 0.937925D+01 0.689061D+01 0.835608D+01 51 0.466617D+01 0.532053D+01 0.111616D+02 0.584472D+01 0.912068D+01 52 0.420779D+01 0.223573D+01 0.362485D+01 0.166238D+02 0.259535D+01 53 0.259781D+01 0.777309D+01 0.900122D+01 0.237817D+01 0.613209D+01 54 0.310166D+01 0.669224D+01 0.142570D+02 0.360378D+01 0.126079D+02 55 0.276891D+01 0.718685D+01 0.936184D+01 0.882333D+01 0.104134D+02 56 0.617988D+01 0.217552D+02 0.365038D+02 0.904905D+01 0.422698D+02 57 0.593118D+01 0.704256D+01 0.125497D+02 0.139331D+02 0.118418D+02 46 47 48 49 50 46 0.177175D+01 47 0.475426D+01 0.338585D+01 48 0.157588D+01 0.836335D+00 0.000000D+00 49 0.554552D+01 0.257800D+01 0.141970D+01 0.152140D+01 50 0.558604D+01 0.664922D+01 0.112783D+01 0.487946D+01 0.301702D+01 51 0.653977D+01 0.125811D+02 0.114733D+01 0.500007D+01 0.145597D+02 52 0.731345D+01 0.640955D+01 0.198424D+01 0.699060D+01 0.801510D+01 53 0.341381D+01 0.502446D+01 0.181659D+01 0.814287D+01 0.333449D+02 54 0.518246D+01 0.416400D+01 0.188831D+01 0.794666D+01 0.248153D+02 55 0.520341D+01 0.441831D+01 0.209661D+01 0.773282D+01 0.201603D+02 56 0.763538D+01 0.460641D+01 0.256448D+01 0.604179D+01 0.292097D+02 57 0.101552D+02 0.189871D+02 0.000000D+00 0.645398D+01 0.184952D+02 51 52 53 54 55 51 0.593192D+01 52 0.800910D+01 0.366867D+01 53 0.450132D+02 0.241500D+02 0.693430D+02 54 0.310577D+02 0.180144D+02 0.151617D+03 0.294201D+02 55 0.259975D+02 0.150035D+02 0.140338D+03 0.747611D+02 0.213088D+02 56 0.321084D+02 0.167081D+02 0.136892D+03 0.114799D+03 0.110725D+03 57 0.282198D+02 0.150311D+02 0.286707D+02 0.354364D+02 0.216244D+02 56 57 56 0.883033D+02 57 0.553174D+02 0.181937D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.388328D+02 2 -0.272728D+01 -0.250598D+02 3 -0.165116D+02 -0.452237D+02 -0.161389D+02 4 -0.298838D+01 -0.104145D+02 -0.241142D+02 -0.308711D+02 5 -0.746508D+01 -0.802383D+01 -0.272489D+01 -0.156870D+00 -0.143865D+02 6 -0.271182D+01 -0.377883D+01 -0.115955D+01 0.191466D-01 -0.671448D+02 7 -0.850824D+00 -0.526893D+01 -0.151785D+02 -0.408967D+01 0.203042D-01 8 -0.108791D+01 -0.433293D+02 -0.127640D+02 -0.734908D+00 -0.829306D+01 9 -0.677614D+01 -0.152027D+02 -0.436989D+02 -0.665536D+02 -0.104317D+01 10 -0.346193D+02 -0.153472D+01 -0.643262D+01 -0.603413D+01 -0.103325D+02 11 -0.493967D+01 -0.802396D+00 -0.164399D+00 0.193832D-01 -0.461991D+02 12 -0.455432D+00 -0.294383D+01 -0.895304D+01 -0.207715D+01 -0.779905D-01 13 -0.183291D+01 -0.374801D+01 -0.109156D+01 -0.400295D-01 -0.373368D+02 14 -0.252034D+00 -0.105065D+01 -0.215269D+01 -0.119498D+02 -0.408975D-01 15 -0.621079D+00 -0.109849D+01 -0.220276D+01 -0.120991D+01 -0.564031D+01 16 -0.477144D+00 -0.198448D+01 -0.539335D+01 -0.302663D+01 -0.266880D+01 17 -0.274077D+00 -0.443800D+00 -0.512951D+00 -0.203514D+00 -0.750525D+01 18 -0.552059D+00 -0.830012D+00 -0.169668D+01 -0.199299D-01 0.410464D-02 19 -0.300316D+00 -0.127535D+02 -0.386203D+01 -0.366493D+00 -0.487835D+00 20 -0.143923D+02 -0.301847D-01 -0.898513D+00 -0.445350D-01 -0.253635D+00 21 -0.258761D+00 -0.155360D+01 -0.368880D+01 -0.529032D+01 0.411650D-01 22 -0.857515D+00 -0.758923D+00 -0.236817D+00 0.376295D-02 -0.115093D+01 23 -0.681271D+00 -0.418478D+00 -0.163938D+00 -0.209173D-02 -0.281263D+01 24 -0.425097D+00 -0.487817D+00 -0.136130D+00 -0.353252D-01 -0.106645D+01 25 -0.774962D+00 -0.587830D+00 -0.210582D+00 -0.900614D-02 -0.125342D+01 26 0.257958D-01 -0.623778D-02 -0.813045D-01 -0.905893D+00 -0.451260D-01 27 -0.246171D-01 -0.290669D+00 -0.836844D+00 -0.504415D+00 0.760035D-02 28 -0.836932D+00 -0.100444D+01 -0.336970D+00 -0.149534D-01 -0.596409D-01 29 -0.220603D+01 -0.189075D+01 -0.708861D+00 -0.253329D-01 -0.354394D+00 30 -0.252285D+01 -0.207075D+01 -0.785002D+00 -0.438168D-01 -0.158313D+01 31 -0.127218D+01 -0.112601D+01 -0.564444D+00 -0.269302D-01 -0.726828D+00 32 -0.331828D+00 -0.148452D+00 -0.982234D-01 -0.329225D-01 0.240125D+00 33 -0.565676D-01 -0.421593D+00 -0.927189D+00 0.839714D+00 -0.197456D-01 34 -0.142063D+00 -0.793720D+00 -0.153727D+01 -0.164677D+01 -0.416263D-01 35 0.264856D-01 0.836591D-01 0.297421D+00 -0.949839D+00 0.132200D-01 36 -0.129499D+01 -0.811513D+00 -0.401050D+00 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0.172574D+00 -0.213190D+00 0.281850D-01 48 0.553348D+00 -0.583027D+00 0.184911D+00 0.124568D+00 -0.479459D+00 49 0.239327D+00 0.189822D+00 -0.123242D+01 0.699657D+00 0.180730D+01 50 -0.223667D+00 -0.624522D+00 0.322193D+00 -0.889435D+00 0.359711D+00 51 0.430855D+00 -0.891087D-01 0.612489D+00 -0.106867D+00 0.248446D+01 52 0.464194D+00 -0.309262D+00 -0.956645D-01 -0.167433D+00 0.237135D+00 53 0.575952D-01 -0.958900D-01 0.106635D+00 -0.219284D+00 0.168828D+01 54 0.368419D+00 -0.402498D-01 0.961312D+00 0.713700D+00 0.595662D+00 55 0.161393D+00 -0.864851D-01 -0.596180D+00 -0.378090D+00 0.213215D+00 56 0.136679D+01 -0.275724D+00 -0.294338D+00 -0.622139D+00 -0.382627D+00 57 0.148777D+00 -0.508830D+00 -0.401274D+00 -0.645939D-01 0.590198D-02 36 37 38 39 40 36 -0.877216D+00 37 0.439286D+00 0.107959D+00 38 -0.160647D+01 -0.219837D+00 -0.723541D+00 39 -0.184391D+01 -0.889383D+00 -0.166158D+01 -0.931118D+00 40 -0.773326D+00 -0.203569D+00 -0.162227D+01 -0.169973D+01 -0.794477D+00 41 -0.489859D-01 -0.191138D+00 -0.621481D+00 -0.510948D-01 -0.205072D+01 42 0.744541D-01 0.471833D-01 -0.111236D+00 -0.305117D+00 -0.645333D+00 43 -0.468651D-01 0.196424D+00 -0.216015D+00 -0.309546D+00 -0.941217D+00 44 -0.438456D+00 0.759243D+00 -0.252864D+00 -0.615740D+00 -0.475014D+00 45 0.549258D+00 0.448131D+00 0.471153D+00 -0.906221D+00 -0.648211D+00 46 0.323002D+00 0.139885D+01 0.722997D+00 -0.144402D+01 -0.301069D+01 47 -0.410419D+00 -0.591539D+00 -0.507008D+00 -0.890553D+00 -0.963117D+00 48 -0.212605D+00 -0.831069D-01 -0.368533D+00 -0.101252D+00 -0.393166D+00 49 0.282888D+00 -0.200574D+00 -0.240757D+00 -0.102614D+00 -0.428126D+00 50 0.237508D+00 -0.316121D+00 -0.577791D+00 -0.503458D+00 -0.867683D+00 51 0.574655D+00 -0.266449D+00 -0.603589D+00 -0.106729D+01 -0.691341D+00 52 -0.334129D+00 0.114428D-01 -0.312987D+00 -0.573748D+00 -0.659915D+00 53 0.310284D+00 0.212871D+00 -0.255214D+00 -0.527702D+00 -0.157880D+00 54 -0.739507D+00 -0.289200D+00 -0.526064D+00 -0.192776D+00 -0.345187D+00 55 0.323698D-01 0.183249D+00 -0.148692D+00 -0.363123D+00 -0.104223D+01 56 0.822061D-01 0.163240D+00 -0.322444D+00 -0.242916D+00 -0.550190D+00 57 -0.993737D-01 0.140813D+01 -0.173152D+01 0.155908D+01 -0.443445D+00 41 42 43 44 45 41 -0.935602D+00 42 -0.276749D-01 -0.912380D+00 43 -0.270873D+00 -0.139680D+01 -0.140665D+01 44 0.334313D-01 -0.123031D+01 -0.141974D+01 -0.202567D+01 45 -0.224584D+01 -0.198581D+01 -0.128737D+01 0.133346D+01 -0.854866D-01 46 -0.963478D+00 -0.324415D+00 -0.618600D+00 -0.369051D+00 -0.100666D+01 47 0.115532D+01 -0.461087D+00 -0.147002D+00 0.263252D+00 -0.340418D+00 48 -0.112791D+00 -0.405176D+00 -0.460402D+00 0.594446D+00 -0.899146D+00 49 -0.458204D+00 -0.450172D+00 -0.392786D+00 -0.439639D+00 -0.133104D+01 50 -0.351596D+00 0.463942D+00 0.327061D+00 -0.142589D+00 -0.475030D+00 51 -0.505050D+00 -0.658963D-01 -0.253133D+01 -0.661863D+00 -0.945313D+00 52 -0.632925D+00 -0.650465D+00 -0.237225D+00 -0.258696D+00 -0.513468D+00 53 -0.143563D+00 -0.237050D+00 -0.288247D+00 0.118228D-02 -0.424451D+00 54 -0.601382D+00 -0.164175D+00 -0.565535D+00 -0.202119D+00 0.182837D+00 55 -0.747776D+00 -0.557886D+00 0.363257D+00 -0.817832D+00 -0.128111D+00 56 -0.476089D+00 -0.128926D+01 -0.702516D+00 -0.106595D+01 -0.122542D+00 57 -0.642189D+00 -0.444856D+00 -0.103333D+01 -0.159508D+01 -0.236048D+00 46 47 48 49 50 46 -0.416363D+00 47 0.351230D-01 0.238848D+00 48 -0.530867D+00 0.406768D-01 -0.306016D+00 49 0.425769D-01 0.446805D-01 0.211641D+01 -0.307122D+00 50 0.302979D-01 0.949183D+00 -0.337309D+00 -0.139864D+01 -0.677890D+00 51 0.269241D+00 0.188877D+01 0.298203D+00 -0.663801D+00 -0.287851D+01 52 0.172755D+00 0.953334D+00 0.151205D+00 -0.851786D+00 -0.102298D+01 53 -0.280411D+00 0.371136D+00 -0.123002D+00 -0.587786D+00 -0.273464D+01 54 0.394099D+00 0.130051D+00 -0.287192D+00 0.497370D-01 -0.192393D-01 55 -0.883691D+00 -0.181106D-01 -0.347691D+00 -0.651304D+00 -0.198525D+01 56 -0.267645D+00 -0.329870D+00 0.589116D+00 -0.429003D+01 -0.537623D+00 57 -0.604287D+00 0.125712D+00 -0.628024D+00 -0.206672D+01 -0.166569D+01 51 52 53 54 55 51 -0.113921D+01 52 -0.182586D+01 -0.102760D+01 53 -0.326210D+01 -0.213337D+01 -0.221031D+01 54 -0.131628D+01 0.767506D+00 -0.235288D+01 0.148924D+01 55 -0.108737D+01 -0.426835D+01 -0.236166D+01 -0.692151D+00 -0.241603D+01 56 -0.124998D+01 -0.432584D+01 -0.365559D+01 -0.673583D+00 -0.617295D+01 57 -0.429776D+01 -0.281253D+01 -0.496694D+01 -0.387410D+01 -0.370436D+01 56 57 56 -0.488062D+01 57 -0.135339D+02 -0.502444D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 57(1) | | 56(1) | 0.32131D+02 | -0.13619D+02 | 0.43114D+02 -- -- -- -- -- -- 1-1 | 57(1) | | 54(1) | 0.32131D+02 | 0.21741D+02 | 0.15336D+03 -- -- -- -- -- -- 2-2 | 57(2) | | 56(2) | 0.54213D+02 | -0.67798D+01 | 0.76467D+02 -- -- -- -- -- -- 1-1 | 56(1) | | 54(1) | 0.43114D+02 | -0.26939D+02 | 0.15336D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 53(1) | 0.12439D+03 | -0.23903D+02 | 0.19335D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 53(1) | 0.15336D+03 | 0.13757D+02 | 0.19335D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 52(1) | 0.19335D+03 | -0.66117D+01 | 0.24087D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 50(1) | 0.19335D+03 | -0.91258D+01 | 0.27633D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 50(1) | 0.24087D+03 | -0.13464D+02 | 0.27633D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 49(1) | 0.24087D+03 | -0.11215D+02 | 0.32317D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 50(1) | 0.25456D+03 | 0.19461D+02 | 0.27633D+03 -- -- -- -- -- -- 1-2 | 46(1) | | 49(1) 51(1) | 0.58657D+03 | -0.75768D+00 | 0.57707D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 43(1) | 0.69350D+03 | 0.36888D+01 | 0.69711D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 42(1) | 0.69350D+03 | -0.75282D+01 | 0.72943D+03 -- -- -- -- -- -- 1-2 | 43(1) | | 45(1) 57(1) | 0.69711D+03 | 0.22197D+01 | 0.66997D+03 -- -- -- -- -- -- 1-1 | 43(1) | | 41(1) | 0.69711D+03 | -0.71374D+01 | 0.77566D+03 -- -- -- -- -- -- 1-2 | 39(1) | | 44(1) 55(1) | 0.83571D+03 | 0.42494D+00 | 0.81707D+03 -- -- -- -- -- -- 1-2 | 37(1) | | 45(1) 50(1) | 0.91904D+03 | -0.10707D+01 | 0.91393D+03 -- -- -- -- -- -- 1-1 | 35(1) | | 33(1) | 0.96771D+03 | 0.13356D+02 | 0.99870D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 33(1) | 0.96536D+03 | 0.57241D+01 | 0.99870D+03 -- -- -- -- -- -- 1-1 | 32(1) | | 30(1) | 0.99648D+03 | 0.53785D+01 | 0.10863D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 41(1) 51(1) | 0.10372D+04 | -0.60396D+00 | 0.10297D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 39(1) 49(1) | 0.11556D+04 | -0.97193D+00 | 0.11588D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 37(1) 52(1) | 0.11556D+04 | 0.22263D+01 | 0.11599D+04 -- -- -- -- -- -- 1-2 | 27(1) | | 35(1) 50(1) | 0.12366D+04 | -0.10453D+01 | 0.12444D+04 -- -- -- -- -- -- 1-2 | 26(1) | | 32(1) 52(1) | 0.12485D+04 | 0.34905D+00 | 0.12370D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 36(1) 49(1) | 0.12518D+04 | -0.70881D+00 | 0.12608D+04 -- -- -- -- -- -- 1-2 | 24(1) | | 41(1) 47(1) | 0.12622D+04 | 0.28036D+01 | 0.12742D+04 -- -- -- -- -- -- 1-2 | 24(1) | | 32(1) 51(1) | 0.12622D+04 | 0.72165D+00 | 0.12509D+04 -- -- -- -- -- -- 1-2 | 23(1) | | 40(1) 47(1) | 0.13166D+04 | 0.54191D+00 | 0.13274D+04 -- -- -- -- -- -- 2-2 | 23(2) | | 22(2) | 0.26256D+04 | -0.63852D+01 | 0.26269D+04 -- -- -- -- -- -- 1-2 | 22(1) | | 33(1) 49(1) | 0.13205D+04 | 0.69154D+00 | 0.13206D+04 -- -- -- -- -- -- 1-2 | 21(1) | | 43(1) 44(1) | 0.13894D+04 | -0.40661D+00 | 0.13892D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 42(1) 44(1) | 0.14214D+04 | 0.10940D+01 | 0.14217D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 42(1) 43(1) | 0.14214D+04 | -0.35722D+01 | 0.14251D+04 -- -- -- -- -- -- 1-2 | 19(1) | | 42(1) 44(1) | 0.14165D+04 | -0.40185D+01 | 0.14217D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 42(1) 43(1) | 0.14271D+04 | -0.52191D+01 | 0.14251D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 41(1) 44(1) | 0.14619D+04 | 0.99044D+00 | 0.14692D+04 -- -- -- -- -- -- 1-1 | 17(1) | | 16(1) | 0.14619D+04 | 0.69444D+01 | 0.14662D+04 -- -- -- -- -- -- 1-1 | 17(1) | | 15(1) | 0.14619D+04 | -0.60405D+01 | 0.14692D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 16(2) | 0.29180D+04 | -0.12301D+02 | 0.29284D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 15(2) | 0.29180D+04 | -0.50790D+01 | 0.29347D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.14662D+04 | 0.72905D+01 | 0.14692D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 15(2) | 0.29284D+04 | -0.17803D+02 | 0.29347D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 14(2) | 0.29284D+04 | -0.14287D+02 | 0.29384D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.14692D+04 | 0.61777D+01 | 0.14723D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.29347D+04 | -0.11048D+02 | 0.29384D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 20(1) 57(1) | 0.14723D+04 | 0.49183D+00 | 0.14549D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(2) | 0.28717D+04 | 0.22824D+02 | 0.29180D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 16(2) | 0.28717D+04 | 0.42772D+01 | 0.29284D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(2) | 0.28717D+04 | 0.16697D+02 | 0.29347D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 17(1) | 0.28717D+04 | 0.13823D+02 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 16(1) | 0.28717D+04 | 0.12536D+02 | 0.29313D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 14(1) 17(1) | 0.28717D+04 | 0.12128D+01 | 0.29328D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.28717D+04 | 0.13359D+02 | 0.28825D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 10(1) | 0.28717D+04 | -0.57002D+01 | 0.29014D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 9(1) | 0.28717D+04 | 0.64954D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 8(1) | 0.28717D+04 | 0.17173D+02 | 0.28907D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 6(1) | 0.28717D+04 | 0.12280D+02 | 0.29244D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 5(1) | 0.28717D+04 | 0.20833D+02 | 0.29206D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 11(2) | 0.56771D+04 | -0.24062D+02 | 0.57269D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 6(2) | 0.56771D+04 | -0.79483D+01 | 0.58024D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 18(2) | 0.28759D+04 | 0.42634D+02 | 0.28517D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(2) | 0.28759D+04 | 0.94763D+00 | 0.29347D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 16(1) | 0.28759D+04 | -0.23091D+01 | 0.29313D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.28759D+04 | 0.85674D+01 | 0.28825D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 4(1) | 0.28759D+04 | 0.59971D+01 | 0.29417D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 7(2) | 0.56964D+04 | -0.59204D+02 | 0.57449D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(2) | 0.28825D+04 | -0.86194D+01 | 0.29284D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 17(1) | 0.28825D+04 | 0.18837D+02 | 0.29224D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(2) | 0.28825D+04 | -0.40397D+01 | 0.29347D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 17(1) | 0.28825D+04 | 0.29222D+02 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 16(1) | 0.28825D+04 | -0.11819D+02 | 0.29313D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 16(1) | 0.28825D+04 | -0.92533D+00 | 0.29318D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.28825D+04 | 0.38582D+02 | 0.29014D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 9(1) | 0.28825D+04 | 0.59820D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 6(1) | 0.28825D+04 | -0.12428D+02 | 0.29244D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 5(1) | 0.28825D+04 | 0.15385D+02 | 0.29206D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 10(2) | 0.57269D+04 | -0.10903D+02 | 0.57444D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 6(2) | 0.57269D+04 | -0.18721D+02 | 0.58024D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 5(2) | 0.57269D+04 | -0.25199D+02 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 16(2) | 0.29014D+04 | -0.99164D+01 | 0.29284D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(2) | 0.29014D+04 | -0.61073D+01 | 0.29347D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(1) 17(1) | 0.29014D+04 | 0.90986D+01 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(2) | 0.29014D+04 | -0.82564D+01 | 0.29384D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.29014D+04 | 0.55637D+01 | 0.28860D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 6(1) | 0.29014D+04 | -0.53975D+01 | 0.29244D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 4(1) | 0.29014D+04 | 0.81929D+01 | 0.29417D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 3(1) | 0.29014D+04 | -0.53145D+01 | 0.29416D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.57444D+04 | -0.90368D+01 | 0.57428D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 6(2) | 0.57444D+04 | -0.74039D+01 | 0.58024D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 5(2) | 0.57444D+04 | -0.55606D+01 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 21(2) | 0.28860D+04 | 0.55811D+02 | 0.27755D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 16(2) | 0.28860D+04 | 0.17574D+02 | 0.29284D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(2) | 0.28860D+04 | 0.69755D+01 | 0.29347D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(1) 16(1) | 0.28860D+04 | -0.17186D+02 | 0.29313D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 14(2) | 0.28860D+04 | 0.26450D+02 | 0.29384D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 4(1) | 0.28860D+04 | -0.13651D+02 | 0.29417D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 19(2) | 0.28907D+04 | -0.39599D+02 | 0.28280D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.28907D+04 | 0.81235D+01 | 0.29244D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 3(1) | 0.28907D+04 | 0.12956D+02 | 0.29416D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 2(1) | 0.28907D+04 | -0.14915D+02 | 0.29392D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 1(1) | 0.28907D+04 | -0.52184D+01 | 0.29452D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 6(2) | 0.57056D+04 | -0.68707D+01 | 0.58024D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 3(1) | 0.29000D+04 | 0.11703D+02 | 0.29416D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 3(2) | 0.57449D+04 | -0.73225D+01 | 0.58509D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 1(1) | 0.29244D+04 | 0.57720D+01 | 0.29452D+04 -- -- -- -- -- -- 2-2 | 6(2) | | 5(2) | 0.58024D+04 | -0.34529D+02 | 0.58125D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29206D+04 | -0.10477D+02 | 0.29392D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 1(1) | 0.29206D+04 | -0.13467D+02 | 0.29452D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29417D+04 | 0.73112D+01 | 0.29392D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58217D+04 | -0.16073D+02 | 0.58509D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 2(2) | 0.58217D+04 | -0.65975D+01 | 0.58282D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29416D+04 | -0.20016D+02 | 0.29392D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58509D+04 | -0.22556D+02 | 0.58282D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 1(2) | 0.58509D+04 | -0.82733D+01 | 0.58127D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 9(1) 57(1) | 0.29392D+04 | 0.31848D+00 | 0.29174D+04 -- -- -- -- -- -- 1-1 | 2(1) | | 1(1) | 0.29392D+04 | 0.51486D+01 | 0.29452D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |57(1)> has overlap of 72.2% with state 1 State |56(1)> has overlap of 66.7% with state 2 State |53(1)> has overlap of 76.2% with state 5 State |52(1)> has overlap of 62.7% with state 6 State |51(1)> has overlap of 63.8% with state 7 State |50(1)> has overlap of 73.5% with state 8 State |44(1)> has overlap of 74.4% with state 14 State |43(1)> has overlap of 76.0% with state 15 State |35(1)> has overlap of 59.1% with state 23 State |34(1)> has overlap of 70.1% with state 24 State |22(1)> has overlap of 55.0% with state 36 State |21(1)> has overlap of 64.7% with state 37 State |19(1)> has overlap of 75.5% with state 39 State |18(1)> has overlap of 50.5% with state 40 State |16(1)> has overlap of 55.1% with state 44 State |12(1)> has overlap of 58.4% with state 46 State |7(1)> has overlap of 78.8% with state 51 State |1(1)> has overlap of 57.9% with state 57 State |44(1);43(1)> has overlap of 64.7% with state 176 State |44(1);42(1)> has overlap of 51.8% with state 191 State |52(1);37(1)> has overlap of 79.9% with state 273 State |49(1);33(1)> has overlap of 55.0% with state 366 State |23(2)> has overlap of 55.0% with state 687 State |22(2)> has overlap of 55.0% with state 723 State |19(2)> has overlap of 74.9% with state 837 State |18(2)> has overlap of 58.9% with state 877 State |17(1);16(1)> has overlap of 63.1% with state 1001 State |13(2)> has overlap of 77.1% with state 1092 State |12(2)> has overlap of 68.8% with state 1138 State |10(2)> has overlap of 60.3% with state 1233 State |9(2)> has overlap of 67.6% with state 1282 State |7(2)> has overlap of 66.3% with state 1383 State |6(2)> has overlap of 50.2% with state 1435 State |5(2)> has overlap of 59.2% with state 1488 State |4(2)> has overlap of 53.0% with state 1653 State |3(2)> has overlap of 73.2% with state 1597 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |20(1)> has overlap of 47.2% with state 38 State |17(1)> has overlap of 42.5% with state 41 State |15(1)> has overlap of 48.6% with state 43 State |14(1)> has overlap of 39.3% with state 42 State |13(1)> has overlap of 38.3% with state 47 State |11(1)> has overlap of 38.4% with state 45 State |10(1)> has overlap of 30.4% with state 52 State |9(1)> has overlap of 29.8% with state 49 State |8(1)> has overlap of 30.8% with state 50 State |6(1)> has overlap of 31.2% with state 959 State |5(1)> has overlap of 37.3% with state 918 State |4(1)> has overlap of 40.0% with state 1047 State |3(1)> has overlap of 19.7% with state 54 State |2(1)> has overlap of 28.2% with state 56 Highest overlap with available state (15.0% vs 44.2%). State |43(1);42(1)> has overlap of 15.0% with state 192 State |17(2)> has overlap of 20.6% with state 53 State |16(2)> has overlap of 31.8% with state 1003 State |17(1);15(1)> has overlap of 19.4% with state 48 State |16(1);15(1)> has overlap of 26.0% with state 1002 Highest overlap with available state ( 9.0% vs 28.7%). State |15(2)> has overlap of 9.0% with state 960 State |14(2)> has overlap of 38.4% with state 55 State |11(2)> has overlap of 42.4% with state 1185 Highest overlap with available state (29.8% vs 44.7%). State |2(2)> has overlap of 29.8% with state 1542 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 2945.176 2949.645 2(1) 2939.164 2923.008 3(1) 2941.566 2973.869 4(1) 2941.711 2945.843 5(1) 2920.620 2912.894 6(1) 2924.442 2919.926 7(1) 2900.027 2895.618 8(1) 2890.653 2900.917 9(1) 2886.036 2870.136 10(1) 2901.436 2906.352 11(1) 2882.491 2834.636 12(1) 2875.916 2907.575 13(1) 2871.708 2850.375 14(1) 1472.275 1467.408 15(1) 1469.187 1479.170 16(1) 1466.209 1471.575 17(1) 1461.923 1451.389 18(1) 1427.063 1431.944 19(1) 1416.523 1414.282 20(1) 1421.386 1418.104 21(1) 1389.434 1389.734 22(1) 1320.493 1319.868 24(1) 1262.203 1261.627 27(1) 1236.627 1236.489 29(1) 1155.638 1154.502 30(1) 1086.307 1086.628 32(1) 996.477 996.156 33(1) 998.697 1004.398 34(1) 965.359 965.869 35(1) 967.707 961.496 37(1) 919.044 919.259 41(1) 775.660 776.305 42(1) 729.431 730.960 43(1) 697.105 698.582 44(1) 693.498 690.035 49(1) 323.168 324.749 50(1) 276.328 290.768 51(1) 254.562 247.242 52(1) 240.865 235.083 53(1) 193.349 202.074 54(1) 153.362 160.425 55(1) 124.385 116.501 56(1) 43.114 41.583 57(1) 32.131 22.840 1(2) 5812.686 5813.265 2(2) 5828.208 5801.783 3(2) 5850.854 5868.557 4(2) 5821.680 5830.768 5(2) 5812.467 5843.184 6(2) 5802.352 5788.539 7(2) 5744.938 5783.793 8(2) 5705.621 5704.950 9(2) 5742.836 5738.095 10(2) 5744.441 5755.671 11(2) 5726.946 5717.442 12(2) 5696.389 5656.589 13(2) 5677.132 5663.916 14(2) 2938.435 2960.620 15(2) 2934.715 2936.087 16(2) 2928.381 2952.691 17(2) 2917.995 2926.992 18(2) 2851.740 2818.420 19(2) 2827.955 2806.886 21(2) 2775.513 2750.644 22(2) 2626.918 2632.693 23(2) 2625.634 2619.859 56(2) 76.467 78.370 57(2) 54.213 52.310 16(1) 15(1) 2931.312 2940.601 17(1) 15(1) 2929.081 2970.602 17(1) 16(1) 2922.387 2924.152 43(1) 42(1) 1425.140 1423.046 44(1) 42(1) 1421.699 1424.434 44(1) 43(1) 1389.183 1388.883 47(1) 41(1) 1274.208 1274.831 49(1) 33(1) 1320.633 1321.258 49(1) 39(1) 1158.781 1158.897 50(1) 35(1) 1244.394 1244.533 50(1) 45(1) 913.930 913.715 52(1) 37(1) 1159.921 1160.940 57(1) 45(1) 669.973 669.785 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.03806 ; Kcal/mol = -0.000 ; KJ/mol = -0.000 Coriolis : cm-1 = -1.38756 ; Kcal/mol = -0.004 ; KJ/mol = -0.017 Anharmonic : cm-1 = 29.39212 ; Kcal/mol = 0.084 ; KJ/mol = 0.352 Total X0 : cm-1 = 27.96649 ; Kcal/mol = 0.080 ; KJ/mol = 0.335 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 39526.99758 ; Kcal/mol = 113.013 ; KJ/mol = 472.848 Anharmonic Pot.: cm-1 = -526.37778 ; Kcal/mol = -1.505 ; KJ/mol = -6.297 Watson+Coriolis: cm-1 = 1.40245 ; Kcal/mol = 0.004 ; KJ/mol = 0.017 Total Anharm : cm-1 = 39002.02224 ; Kcal/mol = 111.512 ; KJ/mol = 466.568 ================================================== 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 0.070075 0.044858 0.037323 Ground State 39526.998 39002.022 0.069662 0.044602 0.037099 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(1) active 3083.420 2949.645 0.069647 0.044593 0.037091 L 2(1) active 3082.390 2923.008 0.069650 0.044595 0.037093 L 3(1) active 3080.484 2973.869 0.069658 0.044599 0.037096 L 4(1) active 3076.467 2945.843 0.069659 0.044596 0.037097 L 5(1) active 3058.354 2912.894 0.069649 0.044607 0.037099 L 6(1) active 3053.171 2919.926 0.069647 0.044601 0.037097 H 7(1) active 3043.080 2895.618 0.069679 0.044551 0.037069 L 8(1) active 3027.616 2900.917 0.069604 0.044627 0.037094 L 9(1) active 3022.259 2870.136 0.069664 0.044591 0.037094 L 10(1) active 3019.410 2906.352 0.069701 0.044565 0.037079 L 11(1) active 3014.227 2834.636 0.069672 0.044597 0.037097 H 12(1) active 3012.275 2907.575 0.069669 0.044558 0.037075 L 13(1) active 3007.658 2850.375 0.069640 0.044621 0.037102 L 14(1) active 1510.477 1467.408 0.069736 0.044593 0.037095 L 15(1) active 1506.559 1479.170 0.069676 0.044610 0.037106 H 16(1) active 1503.062 1471.575 0.069670 0.044606 0.037116 L 17(1) active 1496.922 1451.389 0.069687 0.044620 0.037102 H 18(1) active 1456.945 1431.944 0.069667 0.044605 0.037114 H 19(1) active 1453.839 1414.282 0.069670 0.044615 0.037103 L 20(1) active 1450.287 1418.104 0.069682 0.044603 0.037100 H 21(1) active 1417.891 1389.734 0.069570 0.044605 0.037071 H 22(1) active 1351.036 1319.868 0.069634 0.044587 0.037094 23(1) active 1345.385 1316.571 0.069641 0.044582 0.037089 24(1) active 1288.150 1261.627 0.069638 0.044593 0.037093 25(1) active 1283.662 1251.709 0.069657 0.044588 0.037094 26(1) active 1275.780 1248.508 0.069604 0.044639 0.037093 27(1) active 1263.135 1236.489 0.069613 0.044633 0.037114 28(1) active 1225.618 1201.672 0.069623 0.044591 0.037116 29(1) active 1182.197 1154.502 0.069629 0.044584 0.037074 30(1) active 1105.251 1086.628 0.069650 0.044599 0.037104 31(1) active 1052.963 1037.275 0.069631 0.044634 0.037107 32(1) active 1024.039 996.156 0.069624 0.044600 0.037089 33(1) active 1021.180 1004.398 0.069543 0.044679 0.037117 H 34(1) active 981.635 965.869 0.069597 0.044627 0.037113 H 35(1) active 979.595 961.496 0.069564 0.044654 0.037094 36(1) active 953.288 937.337 0.069639 0.044576 0.037095 37(1) active 930.615 919.259 0.069651 0.044606 0.037088 38(1) active 865.245 847.980 0.069610 0.044571 0.037087 39(1) active 851.313 835.725 0.069645 0.044545 0.037081 40(1) active 847.258 830.963 0.069610 0.044575 0.037080 41(1) active 788.686 776.305 0.069671 0.044535 0.037057 42(1) active 741.978 730.960 0.069649 0.044514 0.037037 H 43(1) active 710.122 698.582 0.069584 0.044548 0.037050 H 44(1) active 707.656 690.035 0.069624 0.044575 0.037080 45(1) active 647.828 638.078 0.069631 0.044528 0.037055 46(1) active 594.160 586.634 0.069637 0.044545 0.037051 47(1) active 498.540 497.393 0.069657 0.044590 0.037096 48(1) active 401.702 399.492 0.069662 0.044558 0.037084 49(1) active 330.122 324.749 0.069700 0.044604 0.037100 H 50(1) active 283.544 290.768 0.069548 0.044658 0.037107 H 51(1) active 264.121 247.242 0.069631 0.044572 0.037084 H 52(1) active 251.698 235.083 0.069769 0.044532 0.037083 H 53(1) active 208.125 202.074 0.069635 0.044610 0.037101 54(1) active 148.160 160.425 0.069750 0.044556 0.037069 55(1) active 143.620 116.501 0.069683 0.044621 0.037096 H 56(1) active 69.455 41.583 0.069674 0.044588 0.037125 H 57(1) active 60.340 22.840 0.069721 0.044666 0.037115 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 6166.839 5813.265 0.069632 0.044584 0.037082 L 2(2) 6164.780 5801.783 0.069638 0.044587 0.037086 H 3(2) 6160.969 5868.557 0.069654 0.044596 0.037093 H 4(2) 6152.935 5830.768 0.069655 0.044589 0.037095 H 5(2) 6116.708 5843.184 0.069636 0.044612 0.037100 H 6(2) 6106.342 5788.539 0.069632 0.044600 0.037094 H 7(2) 6086.161 5783.793 0.069695 0.044499 0.037039 8(2) 6055.232 5704.950 0.069546 0.044651 0.037089 H 9(2) 6044.518 5738.095 0.069665 0.044580 0.037089 H 10(2) 6038.819 5755.671 0.069740 0.044528 0.037059 L 11(2) 6028.453 5717.442 0.069683 0.044592 0.037094 H 12(2) 6024.550 5656.589 0.069676 0.044513 0.037050 H 13(2) 6015.315 5663.916 0.069617 0.044639 0.037105 L 14(2) 3020.953 2960.620 0.069809 0.044585 0.037090 L 15(2) 3013.119 2936.087 0.069689 0.044617 0.037113 L 16(2) 3006.124 2952.691 0.069677 0.044609 0.037132 L 17(2) 2993.844 2926.992 0.069712 0.044639 0.037105 H 18(2) 2913.890 2818.420 0.069672 0.044607 0.037130 H 19(2) 2907.679 2806.886 0.069677 0.044627 0.037107 20(2) 2900.574 2825.089 0.069702 0.044604 0.037101 21(2) 2835.783 2750.644 0.069478 0.044607 0.037042 H 22(2) 2702.072 2632.693 0.069607 0.044572 0.037089 H 23(2) 2690.771 2619.859 0.069620 0.044563 0.037079 24(2) 2576.301 2521.401 0.069614 0.044584 0.037087 25(2) 2567.324 2499.636 0.069653 0.044573 0.037089 26(2) 2551.560 2487.414 0.069545 0.044675 0.037087 27(2) 2526.269 2469.036 0.069564 0.044663 0.037129 28(2) 2451.237 2400.991 0.069584 0.044581 0.037134 29(2) 2364.394 2305.811 0.069596 0.044566 0.037049 30(2) 2210.501 2170.334 0.069638 0.044596 0.037108 31(2) 2105.925 2073.786 0.069601 0.044666 0.037116 32(2) 2048.079 1986.743 0.069586 0.044598 0.037080 33(2) 2042.360 1990.845 0.069423 0.044757 0.037134 34(2) 1963.270 1930.203 0.069531 0.044651 0.037126 35(2) 1959.190 1932.394 0.069465 0.044705 0.037089 36(2) 1906.575 1872.920 0.069616 0.044549 0.037091 37(2) 1861.229 1838.304 0.069639 0.044609 0.037077 38(2) 1730.490 1694.513 0.069558 0.044539 0.037076 39(2) 1702.626 1669.568 0.069627 0.044487 0.037062 40(2) 1694.515 1660.337 0.069557 0.044548 0.037061 41(2) 1577.371 1549.448 0.069680 0.044467 0.037015 42(2) 1483.956 1457.038 0.069636 0.044426 0.036975 43(2) 1420.245 1391.397 0.069506 0.044493 0.037000 44(2) 1415.313 1382.944 0.069585 0.044548 0.037062 45(2) 1295.657 1275.984 0.069601 0.044454 0.037010 46(2) 1188.321 1172.314 0.069611 0.044489 0.037003 47(2) 997.079 995.263 0.069651 0.044577 0.037093 48(2) 803.403 798.371 0.069662 0.044514 0.037068 49(2) 660.245 645.722 0.069738 0.044605 0.037100 50(2) 567.088 551.300 0.069435 0.044714 0.037114 51(2) 528.242 506.846 0.069600 0.044542 0.037069 52(2) 503.395 479.675 0.069875 0.044461 0.037066 53(2) 416.250 382.277 0.069607 0.044619 0.037103 54(2) 296.321 309.701 0.069839 0.044510 0.037039 55(2) 287.240 243.939 0.069704 0.044640 0.037093 56(2) 138.909 78.370 0.069685 0.044574 0.037150 57(2) 120.681 52.310 0.069779 0.044730 0.037131 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6165.809 5881.612 0.069635 0.044585 0.037084 3(1) 1(1) 6163.904 5870.230 0.069643 0.044590 0.037088 3(1) 2(1) 6162.874 5835.506 0.069646 0.044592 0.037090 4(1) 1(1) 6159.887 5883.898 0.069644 0.044586 0.037089 4(1) 2(1) 6158.857 5870.460 0.069647 0.044588 0.037091 4(1) 3(1) 6156.952 5859.163 0.069655 0.044593 0.037094 5(1) 1(1) 6141.773 5858.331 0.069634 0.044598 0.037091 5(1) 2(1) 6140.744 5851.760 0.069637 0.044600 0.037093 5(1) 3(1) 6138.838 5859.461 0.069645 0.044604 0.037096 5(1) 4(1) 6134.821 5862.174 0.069646 0.044601 0.037098 6(1) 1(1) 6136.591 5866.906 0.069632 0.044592 0.037088 6(1) 2(1) 6135.561 5859.827 0.069635 0.044594 0.037090 6(1) 3(1) 6133.655 5864.849 0.069643 0.044598 0.037094 6(1) 4(1) 6129.638 5866.173 0.069644 0.044595 0.037095 6(1) 5(1) 6111.525 5777.918 0.069634 0.044606 0.037097 7(1) 1(1) 6126.500 5844.352 0.069664 0.044541 0.037061 7(1) 2(1) 6125.470 5833.922 0.069667 0.044543 0.037063 7(1) 3(1) 6123.565 5826.415 0.069675 0.044548 0.037066 7(1) 4(1) 6119.548 5837.648 0.069675 0.044544 0.037067 7(1) 5(1) 6101.434 5820.667 0.069666 0.044556 0.037070 7(1) 6(1) 6096.251 5824.499 0.069664 0.044550 0.037067 8(1) 1(1) 6111.036 5834.740 0.069589 0.044617 0.037085 8(1) 2(1) 6110.006 5786.487 0.069592 0.044619 0.037088 8(1) 3(1) 6108.100 5819.455 0.069600 0.044624 0.037091 8(1) 4(1) 6104.083 5831.629 0.069601 0.044620 0.037092 8(1) 5(1) 6085.970 5802.979 0.069591 0.044632 0.037094 8(1) 6(1) 6080.787 5801.967 0.069589 0.044626 0.037091 8(1) 7(1) 6070.696 5790.677 0.069621 0.044575 0.037064 9(1) 1(1) 6105.678 5824.436 0.069649 0.044582 0.037085 9(1) 2(1) 6104.649 5809.997 0.069652 0.044583 0.037088 9(1) 3(1) 6102.743 5783.903 0.069660 0.044588 0.037091 9(1) 4(1) 6098.726 5761.194 0.069660 0.044584 0.037092 9(1) 5(1) 6080.613 5805.613 0.069651 0.044596 0.037094 9(1) 6(1) 6075.430 5809.001 0.069649 0.044590 0.037092 9(1) 7(1) 6065.339 5779.664 0.069680 0.044540 0.037064 9(1) 8(1) 6049.875 5776.603 0.069606 0.044615 0.037089 10(1) 1(1) 6102.829 5811.993 0.069686 0.044556 0.037071 10(1) 2(1) 6101.799 5839.065 0.069689 0.044557 0.037073 10(1) 3(1) 6099.894 5836.570 0.069697 0.044562 0.037076 10(1) 4(1) 6095.877 5837.113 0.069698 0.044558 0.037077 10(1) 5(1) 6077.763 5811.724 0.069688 0.044570 0.037079 10(1) 6(1) 6072.581 5811.880 0.069686 0.044564 0.037077 10(1) 7(1) 6062.490 5800.642 0.069717 0.044514 0.037049 10(1) 8(1) 6047.026 5792.035 0.069643 0.044589 0.037074 10(1) 9(1) 6041.668 5769.446 0.069702 0.044554 0.037074 11(1) 1(1) 6097.646 5822.727 0.069657 0.044588 0.037088 11(1) 2(1) 6096.616 5820.852 0.069661 0.044590 0.037090 11(1) 3(1) 6094.711 5823.893 0.069668 0.044594 0.037094 11(1) 4(1) 6090.694 5824.222 0.069669 0.044591 0.037095 11(1) 5(1) 6072.580 5756.912 0.069659 0.044602 0.037097 11(1) 6(1) 6067.398 5773.458 0.069657 0.044596 0.037094 11(1) 7(1) 6057.307 5782.278 0.069689 0.044546 0.037067 11(1) 8(1) 6041.843 5770.768 0.069615 0.044622 0.037091 11(1) 9(1) 6036.486 5766.464 0.069674 0.044586 0.037091 11(1) 10(1) 6033.636 5761.696 0.069711 0.044560 0.037077 12(1) 1(1) 6095.695 5820.636 0.069654 0.044549 0.037066 12(1) 2(1) 6094.665 5812.136 0.069657 0.044550 0.037068 12(1) 3(1) 6092.760 5808.529 0.069665 0.044555 0.037072 12(1) 4(1) 6088.743 5815.550 0.069666 0.044551 0.037073 12(1) 5(1) 6070.629 5796.458 0.069656 0.044563 0.037075 12(1) 6(1) 6065.446 5800.311 0.069654 0.044557 0.037072 12(1) 7(1) 6055.356 5666.772 0.069685 0.044506 0.037045 12(1) 8(1) 6039.891 5766.546 0.069611 0.044582 0.037070 12(1) 9(1) 6034.534 5760.435 0.069670 0.044547 0.037070 12(1) 10(1) 6031.685 5776.981 0.069708 0.044521 0.037055 12(1) 11(1) 6026.502 5758.042 0.069679 0.044553 0.037072 13(1) 1(1) 6091.077 5815.051 0.069625 0.044611 0.037093 13(1) 2(1) 6090.047 5807.124 0.069628 0.044613 0.037095 13(1) 3(1) 6088.142 5812.183 0.069636 0.044618 0.037099 13(1) 4(1) 6084.125 5813.379 0.069636 0.044614 0.037100 13(1) 5(1) 6066.011 5754.991 0.069627 0.044626 0.037102 13(1) 6(1) 6060.829 5785.109 0.069625 0.044620 0.037099 13(1) 7(1) 6050.738 5771.673 0.069656 0.044569 0.037072 13(1) 8(1) 6035.274 5758.151 0.069582 0.044645 0.037097 13(1) 9(1) 6029.916 5757.469 0.069641 0.044609 0.037097 13(1) 10(1) 6027.067 5770.343 0.069679 0.044583 0.037082 13(1) 11(1) 6021.884 5705.870 0.069650 0.044616 0.037099 13(1) 12(1) 6019.933 5747.404 0.069647 0.044576 0.037077 14(1) 1(1) 4593.896 4417.199 0.069721 0.044584 0.037086 14(1) 2(1) 4592.866 4410.388 0.069724 0.044586 0.037088 14(1) 3(1) 4590.961 4411.689 0.069732 0.044591 0.037092 14(1) 4(1) 4586.944 4402.037 0.069732 0.044587 0.037093 14(1) 5(1) 4568.830 4392.855 0.069723 0.044599 0.037095 14(1) 6(1) 4563.648 4396.750 0.069721 0.044593 0.037092 14(1) 7(1) 4553.557 4372.593 0.069752 0.044542 0.037065 14(1) 8(1) 4538.093 4363.087 0.069678 0.044618 0.037090 14(1) 9(1) 4532.735 4342.706 0.069737 0.044582 0.037090 14(1) 10(1) 4529.886 4372.561 0.069774 0.044556 0.037075 14(1) 11(1) 4524.703 4355.575 0.069746 0.044589 0.037092 14(1) 12(1) 4522.752 4347.649 0.069742 0.044549 0.037070 14(1) 13(1) 4518.134 4342.902 0.069713 0.044612 0.037097 15(1) 1(1) 4589.979 4413.741 0.069661 0.044600 0.037097 15(1) 2(1) 4588.949 4407.252 0.069664 0.044602 0.037099 15(1) 3(1) 4587.044 4408.550 0.069672 0.044607 0.037103 15(1) 4(1) 4583.027 4409.688 0.069672 0.044603 0.037104 15(1) 5(1) 4564.913 4384.166 0.069663 0.044615 0.037106 15(1) 6(1) 4559.730 4393.765 0.069661 0.044609 0.037103 15(1) 7(1) 4549.640 4369.052 0.069692 0.044558 0.037076 15(1) 8(1) 4534.175 4361.230 0.069618 0.044634 0.037101 15(1) 9(1) 4528.818 4351.670 0.069677 0.044598 0.037101 15(1) 10(1) 4525.969 4369.767 0.069714 0.044572 0.037086 15(1) 11(1) 4520.786 4342.413 0.069686 0.044605 0.037103 15(1) 12(1) 4518.835 4345.038 0.069682 0.044565 0.037081 15(1) 13(1) 4514.217 4331.067 0.069653 0.044628 0.037109 15(1) 14(1) 3017.036 2938.172 0.069749 0.044601 0.037101 16(1) 1(1) 4586.482 4410.908 0.069654 0.044596 0.037107 16(1) 2(1) 4585.452 4403.388 0.069658 0.044598 0.037109 16(1) 3(1) 4583.547 4402.382 0.069666 0.044603 0.037113 16(1) 4(1) 4579.529 4404.894 0.069666 0.044599 0.037114 16(1) 5(1) 4561.416 4384.160 0.069657 0.044611 0.037116 16(1) 6(1) 4556.233 4390.056 0.069655 0.044605 0.037113 16(1) 7(1) 4546.143 4365.608 0.069686 0.044554 0.037086 16(1) 8(1) 4530.678 4357.212 0.069612 0.044630 0.037110 16(1) 9(1) 4525.321 4344.594 0.069671 0.044594 0.037111 16(1) 10(1) 4522.472 4366.546 0.069708 0.044568 0.037096 16(1) 11(1) 4517.289 4342.828 0.069680 0.044601 0.037113 16(1) 12(1) 4515.337 4343.502 0.069676 0.044561 0.037091 16(1) 13(1) 4510.720 4335.432 0.069647 0.044624 0.037118 16(1) 14(1) 3013.539 2931.808 0.069743 0.044597 0.037111 L 16(1) 15(1) 3009.621 2940.601 0.069683 0.044613 0.037122 17(1) 1(1) 4580.342 4406.825 0.069672 0.044611 0.037093 17(1) 2(1) 4579.312 4400.643 0.069675 0.044613 0.037095 17(1) 3(1) 4577.406 4402.976 0.069683 0.044618 0.037099 17(1) 4(1) 4573.389 4403.431 0.069684 0.044614 0.037100 17(1) 5(1) 4555.276 4375.038 0.069674 0.044625 0.037102 17(1) 6(1) 4550.093 4383.160 0.069672 0.044620 0.037099 17(1) 7(1) 4540.002 4361.916 0.069704 0.044569 0.037072 17(1) 8(1) 4524.538 4353.230 0.069629 0.044645 0.037097 17(1) 9(1) 4519.181 4350.833 0.069689 0.044609 0.037097 17(1) 10(1) 4516.332 4364.827 0.069726 0.044583 0.037082 17(1) 11(1) 4511.149 4334.281 0.069698 0.044616 0.037099 17(1) 12(1) 4509.197 4338.188 0.069694 0.044576 0.037077 17(1) 13(1) 4504.580 4319.037 0.069665 0.044639 0.037105 17(1) 14(1) 3007.399 2932.758 0.069761 0.044612 0.037097 L 17(1) 15(1) 3003.481 2970.602 0.069701 0.044628 0.037109 H 17(1) 16(1) 2999.984 2924.152 0.069695 0.044624 0.037118 18(1) 1(1) 4540.365 4371.687 0.069652 0.044595 0.037106 18(1) 2(1) 4539.335 4365.397 0.069655 0.044597 0.037108 18(1) 3(1) 4537.429 4366.932 0.069663 0.044602 0.037111 18(1) 4(1) 4533.412 4368.754 0.069664 0.044598 0.037113 18(1) 5(1) 4515.299 4347.687 0.069654 0.044610 0.037115 18(1) 6(1) 4510.116 4351.513 0.069652 0.044604 0.037112 18(1) 7(1) 4500.026 4310.452 0.069684 0.044553 0.037085 18(1) 8(1) 4484.561 4317.776 0.069609 0.044629 0.037109 18(1) 9(1) 4479.204 4312.960 0.069669 0.044594 0.037109 18(1) 10(1) 4476.355 4328.536 0.069706 0.044568 0.037094 18(1) 11(1) 4471.172 4309.567 0.069677 0.044600 0.037112 18(1) 12(1) 4469.220 4276.186 0.069674 0.044560 0.037090 18(1) 13(1) 4464.603 4298.775 0.069645 0.044623 0.037117 18(1) 14(1) 2967.422 2898.824 0.069741 0.044596 0.037110 18(1) 15(1) 2963.504 2896.156 0.069681 0.044612 0.037121 18(1) 16(1) 2960.007 2892.887 0.069674 0.044608 0.037131 18(1) 17(1) 2953.867 2889.010 0.069692 0.044623 0.037117 19(1) 1(1) 4537.259 4361.398 0.069654 0.044605 0.037094 19(1) 2(1) 4536.229 4342.933 0.069658 0.044607 0.037096 19(1) 3(1) 4534.324 4354.227 0.069666 0.044612 0.037100 19(1) 4(1) 4530.307 4357.868 0.069666 0.044608 0.037101 19(1) 5(1) 4512.193 4336.655 0.069657 0.044620 0.037103 19(1) 6(1) 4507.010 4340.753 0.069655 0.044614 0.037100 19(1) 7(1) 4496.920 4316.272 0.069686 0.044563 0.037073 19(1) 8(1) 4481.455 4283.838 0.069612 0.044639 0.037098 19(1) 9(1) 4476.098 4302.521 0.069671 0.044603 0.037098 19(1) 10(1) 4473.249 4317.978 0.069708 0.044577 0.037083 19(1) 11(1) 4468.066 4299.217 0.069680 0.044610 0.037100 19(1) 12(1) 4466.115 4292.572 0.069676 0.044570 0.037078 19(1) 13(1) 4461.497 4287.773 0.069647 0.044633 0.037106 19(1) 14(1) 2964.316 2888.313 0.069743 0.044606 0.037098 19(1) 15(1) 2960.399 2883.876 0.069683 0.044622 0.037110 19(1) 16(1) 2956.901 2882.036 0.069677 0.044618 0.037119 19(1) 17(1) 2950.761 2877.722 0.069695 0.044633 0.037106 19(1) 18(1) 2910.784 2842.429 0.069674 0.044617 0.037118 20(1) 1(1) 4533.707 4352.169 0.069667 0.044594 0.037092 20(1) 2(1) 4532.677 4360.519 0.069670 0.044595 0.037094 20(1) 3(1) 4530.772 4362.053 0.069678 0.044600 0.037097 20(1) 4(1) 4526.755 4363.052 0.069679 0.044596 0.037098 20(1) 5(1) 4508.641 4341.752 0.069669 0.044608 0.037100 20(1) 6(1) 4503.458 4345.689 0.069667 0.044602 0.037098 20(1) 7(1) 4493.368 4320.906 0.069699 0.044552 0.037070 20(1) 8(1) 4477.903 4312.062 0.069624 0.044627 0.037095 20(1) 9(1) 4472.546 4307.666 0.069684 0.044592 0.037095 20(1) 10(1) 4469.697 4324.820 0.069721 0.044566 0.037080 20(1) 11(1) 4464.514 4303.316 0.069692 0.044598 0.037098 20(1) 12(1) 4462.562 4297.582 0.069689 0.044559 0.037076 20(1) 13(1) 4457.945 4293.072 0.069660 0.044621 0.037103 20(1) 14(1) 2960.764 2893.657 0.069756 0.044594 0.037096 20(1) 15(1) 2956.847 2888.620 0.069696 0.044611 0.037107 20(1) 16(1) 2953.349 2887.323 0.069689 0.044606 0.037117 20(1) 17(1) 2947.209 2882.750 0.069707 0.044621 0.037103 20(1) 18(1) 2907.232 2846.182 0.069687 0.044606 0.037115 20(1) 19(1) 2904.126 2837.934 0.069689 0.044615 0.037104 21(1) 1(1) 4501.311 4334.351 0.069555 0.044595 0.037062 21(1) 2(1) 4500.281 4327.044 0.069558 0.044597 0.037064 21(1) 3(1) 4498.376 4327.311 0.069566 0.044602 0.037068 21(1) 4(1) 4494.359 4325.855 0.069567 0.044598 0.037069 21(1) 5(1) 4476.245 4310.095 0.069557 0.044610 0.037071 21(1) 6(1) 4471.062 4313.932 0.069555 0.044604 0.037068 21(1) 7(1) 4460.972 4289.133 0.069586 0.044553 0.037041 21(1) 8(1) 4445.508 4280.074 0.069512 0.044629 0.037065 21(1) 9(1) 4440.150 4257.405 0.069571 0.044593 0.037065 21(1) 10(1) 4437.301 4292.857 0.069609 0.044567 0.037051 21(1) 11(1) 4432.118 4271.996 0.069580 0.044600 0.037068 21(1) 12(1) 4430.167 4265.288 0.069577 0.044560 0.037046 21(1) 13(1) 4425.549 4261.254 0.069548 0.044623 0.037073 21(1) 14(1) 2928.368 2857.204 0.069643 0.044596 0.037066 21(1) 15(1) 2924.451 2857.305 0.069584 0.044612 0.037077 21(1) 16(1) 2920.954 2852.334 0.069577 0.044608 0.037087 21(1) 17(1) 2914.813 2851.154 0.069595 0.044623 0.037073 21(1) 18(1) 2874.837 2816.007 0.069575 0.044607 0.037086 21(1) 19(1) 2871.731 2805.533 0.069577 0.044617 0.037074 21(1) 20(1) 2868.179 2810.712 0.069590 0.044605 0.037072 22(1) 1(1) 4434.456 4264.811 0.069619 0.044578 0.037085 22(1) 2(1) 4433.426 4258.898 0.069623 0.044579 0.037088 22(1) 3(1) 4431.520 4261.822 0.069630 0.044584 0.037091 22(1) 4(1) 4427.503 4262.208 0.069631 0.044580 0.037092 22(1) 5(1) 4409.390 4239.962 0.069621 0.044592 0.037094 22(1) 6(1) 4404.207 4245.468 0.069619 0.044586 0.037091 22(1) 7(1) 4394.116 4220.508 0.069651 0.044535 0.037064 22(1) 8(1) 4378.652 4211.058 0.069577 0.044611 0.037089 22(1) 9(1) 4373.295 4206.557 0.069636 0.044576 0.037089 22(1) 10(1) 4370.446 4222.147 0.069673 0.044550 0.037074 22(1) 11(1) 4365.263 4205.905 0.069645 0.044582 0.037091 22(1) 12(1) 4363.311 4196.408 0.069641 0.044542 0.037070 22(1) 13(1) 4358.693 4198.172 0.069612 0.044605 0.037097 22(1) 14(1) 2861.512 2792.837 0.069708 0.044578 0.037089 22(1) 15(1) 2857.595 2788.353 0.069648 0.044594 0.037101 22(1) 16(1) 2854.098 2786.211 0.069642 0.044590 0.037110 22(1) 17(1) 2847.958 2780.979 0.069660 0.044605 0.037097 22(1) 18(1) 2807.981 2747.640 0.069639 0.044589 0.037109 22(1) 19(1) 2804.875 2736.324 0.069642 0.044599 0.037098 22(1) 20(1) 2801.323 2741.275 0.069654 0.044588 0.037095 22(1) 21(1) 2768.927 2710.001 0.069542 0.044589 0.037065 23(1) 1(1) 4428.805 4261.093 0.069626 0.044573 0.037081 23(1) 2(1) 4427.775 4255.344 0.069629 0.044575 0.037083 23(1) 3(1) 4425.870 4258.001 0.069637 0.044579 0.037086 23(1) 4(1) 4421.853 4258.308 0.069638 0.044576 0.037087 23(1) 5(1) 4403.739 4234.406 0.069628 0.044587 0.037089 23(1) 6(1) 4398.556 4239.043 0.069626 0.044581 0.037087 23(1) 7(1) 4388.466 4216.610 0.069658 0.044531 0.037059 23(1) 8(1) 4373.001 4207.151 0.069583 0.044607 0.037084 23(1) 9(1) 4367.644 4202.659 0.069643 0.044571 0.037084 23(1) 10(1) 4364.795 4218.536 0.069680 0.044545 0.037069 23(1) 11(1) 4359.612 4203.924 0.069652 0.044578 0.037087 23(1) 12(1) 4357.661 4192.501 0.069648 0.044538 0.037065 23(1) 13(1) 4353.043 4190.748 0.069619 0.044601 0.037092 23(1) 14(1) 2855.862 2788.923 0.069715 0.044574 0.037085 23(1) 15(1) 2851.945 2784.828 0.069655 0.044590 0.037096 23(1) 16(1) 2848.448 2782.499 0.069649 0.044586 0.037106 23(1) 17(1) 2842.307 2777.717 0.069666 0.044601 0.037092 23(1) 18(1) 2802.330 2743.743 0.069646 0.044585 0.037104 23(1) 19(1) 2799.225 2732.673 0.069649 0.044595 0.037093 23(1) 20(1) 2795.673 2737.494 0.069661 0.044583 0.037090 23(1) 21(1) 2763.277 2706.082 0.069549 0.044585 0.037061 23(1) 22(1) 2696.421 2624.764 0.069614 0.044567 0.037084 24(1) 1(1) 4371.570 4206.954 0.069623 0.044584 0.037085 24(1) 2(1) 4370.540 4200.879 0.069626 0.044586 0.037087 24(1) 3(1) 4368.635 4203.633 0.069634 0.044590 0.037090 24(1) 4(1) 4364.618 4203.879 0.069635 0.044587 0.037091 24(1) 5(1) 4346.504 4181.757 0.069625 0.044598 0.037093 24(1) 6(1) 4341.321 4185.279 0.069623 0.044592 0.037091 24(1) 7(1) 4331.231 4162.112 0.069655 0.044542 0.037063 24(1) 8(1) 4315.766 4151.478 0.069580 0.044618 0.037088 24(1) 9(1) 4310.409 4148.057 0.069640 0.044582 0.037088 24(1) 10(1) 4307.560 4162.092 0.069677 0.044556 0.037073 24(1) 11(1) 4302.377 4142.677 0.069649 0.044588 0.037091 24(1) 12(1) 4300.426 4138.373 0.069645 0.044549 0.037069 24(1) 13(1) 4295.808 4132.119 0.069616 0.044612 0.037096 24(1) 14(1) 2798.627 2734.535 0.069712 0.044584 0.037089 24(1) 15(1) 2794.710 2730.430 0.069652 0.044601 0.037100 24(1) 16(1) 2791.213 2728.014 0.069646 0.044597 0.037110 24(1) 17(1) 2785.072 2723.618 0.069663 0.044611 0.037096 24(1) 18(1) 2745.096 2689.267 0.069643 0.044596 0.037108 24(1) 19(1) 2741.990 2677.704 0.069646 0.044605 0.037097 24(1) 20(1) 2738.438 2682.150 0.069658 0.044594 0.037094 24(1) 21(1) 2706.042 2651.621 0.069546 0.044596 0.037065 24(1) 22(1) 2639.186 2578.785 0.069611 0.044578 0.037088 24(1) 23(1) 2633.536 2574.135 0.069617 0.044573 0.037083 25(1) 1(1) 4367.082 4196.165 0.069642 0.044578 0.037086 25(1) 2(1) 4366.052 4190.340 0.069646 0.044580 0.037088 25(1) 3(1) 4364.147 4193.120 0.069653 0.044585 0.037091 25(1) 4(1) 4360.130 4193.466 0.069654 0.044581 0.037092 25(1) 5(1) 4342.016 4171.131 0.069644 0.044593 0.037094 25(1) 6(1) 4336.833 4174.320 0.069642 0.044587 0.037092 25(1) 7(1) 4326.743 4151.702 0.069674 0.044536 0.037064 25(1) 8(1) 4311.278 4142.747 0.069600 0.044612 0.037089 25(1) 9(1) 4305.921 4137.847 0.069659 0.044576 0.037089 25(1) 10(1) 4303.072 4153.730 0.069696 0.044550 0.037074 25(1) 11(1) 4297.889 4133.633 0.069668 0.044583 0.037092 25(1) 12(1) 4295.937 4127.866 0.069664 0.044543 0.037070 25(1) 13(1) 4291.320 4122.620 0.069635 0.044606 0.037097 25(1) 14(1) 2794.139 2724.087 0.069731 0.044579 0.037090 25(1) 15(1) 2790.222 2720.047 0.069671 0.044595 0.037101 25(1) 16(1) 2786.724 2717.655 0.069665 0.044591 0.037111 25(1) 17(1) 2780.584 2712.559 0.069683 0.044606 0.037097 25(1) 18(1) 2740.607 2678.831 0.069662 0.044590 0.037109 25(1) 19(1) 2737.502 2667.384 0.069665 0.044600 0.037098 25(1) 20(1) 2733.949 2672.471 0.069677 0.044588 0.037095 25(1) 21(1) 2701.554 2641.198 0.069565 0.044590 0.037066 25(1) 22(1) 2634.698 2569.201 0.069630 0.044572 0.037089 25(1) 23(1) 2629.048 2561.591 0.069637 0.044568 0.037084 25(1) 24(1) 2571.813 2510.589 0.069634 0.044578 0.037088 26(1) 1(1) 4359.200 4193.698 0.069589 0.044629 0.037085 26(1) 2(1) 4358.170 4187.654 0.069592 0.044631 0.037087 26(1) 3(1) 4356.264 4189.982 0.069600 0.044636 0.037090 26(1) 4(1) 4352.247 4189.302 0.069600 0.044632 0.037091 26(1) 5(1) 4334.134 4169.072 0.069591 0.044644 0.037094 26(1) 6(1) 4328.951 4172.850 0.069589 0.044638 0.037091 26(1) 7(1) 4318.860 4145.820 0.069620 0.044587 0.037063 26(1) 8(1) 4303.396 4139.090 0.069546 0.044663 0.037088 26(1) 9(1) 4298.039 4133.967 0.069605 0.044628 0.037088 26(1) 10(1) 4295.190 4149.994 0.069642 0.044602 0.037073 26(1) 11(1) 4290.007 4130.937 0.069614 0.044634 0.037091 26(1) 12(1) 4288.055 4129.971 0.069610 0.044594 0.037069 26(1) 13(1) 4283.438 4120.067 0.069581 0.044657 0.037096 26(1) 14(1) 2786.257 2718.904 0.069677 0.044630 0.037089 26(1) 15(1) 2782.339 2716.854 0.069617 0.044646 0.037100 26(1) 16(1) 2778.842 2712.739 0.069611 0.044642 0.037110 26(1) 17(1) 2772.702 2710.226 0.069629 0.044657 0.037096 26(1) 18(1) 2732.725 2673.785 0.069609 0.044641 0.037109 26(1) 19(1) 2729.619 2664.910 0.069611 0.044651 0.037097 26(1) 20(1) 2726.067 2669.867 0.069624 0.044640 0.037094 26(1) 21(1) 2693.671 2635.224 0.069511 0.044641 0.037065 26(1) 22(1) 2626.816 2568.704 0.069576 0.044623 0.037088 26(1) 23(1) 2621.165 2564.742 0.069583 0.044619 0.037083 26(1) 24(1) 2563.930 2509.610 0.069580 0.044630 0.037087 26(1) 25(1) 2559.442 2499.297 0.069599 0.044624 0.037088 27(1) 1(1) 4346.554 4181.778 0.069598 0.044624 0.037106 27(1) 2(1) 4345.524 4175.500 0.069601 0.044625 0.037108 27(1) 3(1) 4343.619 4177.357 0.069609 0.044630 0.037111 27(1) 4(1) 4339.602 4177.834 0.069610 0.044626 0.037112 27(1) 5(1) 4321.488 4157.255 0.069600 0.044638 0.037115 27(1) 6(1) 4316.305 4161.065 0.069598 0.044632 0.037112 27(1) 7(1) 4306.215 4134.355 0.069629 0.044581 0.037084 27(1) 8(1) 4290.751 4127.291 0.069555 0.044657 0.037109 27(1) 9(1) 4285.393 4121.720 0.069614 0.044622 0.037109 27(1) 10(1) 4282.544 4138.066 0.069652 0.044596 0.037094 27(1) 11(1) 4277.361 4119.133 0.069623 0.044628 0.037112 27(1) 12(1) 4275.410 4107.154 0.069620 0.044588 0.037090 27(1) 13(1) 4270.792 4108.358 0.069591 0.044651 0.037117 27(1) 14(1) 2773.611 2704.835 0.069687 0.044624 0.037110 27(1) 15(1) 2769.694 2704.897 0.069627 0.044640 0.037121 27(1) 16(1) 2766.197 2700.396 0.069620 0.044636 0.037131 27(1) 17(1) 2760.057 2698.400 0.069638 0.044651 0.037117 27(1) 18(1) 2720.080 2658.889 0.069618 0.044635 0.037130 27(1) 19(1) 2716.974 2653.115 0.069620 0.044645 0.037118 27(1) 20(1) 2713.422 2657.955 0.069633 0.044634 0.037115 27(1) 21(1) 2681.026 2622.083 0.069521 0.044635 0.037086 27(1) 22(1) 2614.170 2557.187 0.069585 0.044618 0.037109 27(1) 23(1) 2608.520 2553.232 0.069592 0.044613 0.037104 27(1) 24(1) 2551.285 2498.535 0.069589 0.044624 0.037108 27(1) 25(1) 2546.797 2488.177 0.069608 0.044618 0.037109 27(1) 26(1) 2538.914 2478.326 0.069554 0.044669 0.037108 28(1) 1(1) 4309.038 4146.011 0.069608 0.044582 0.037108 28(1) 2(1) 4308.008 4139.831 0.069611 0.044584 0.037110 28(1) 3(1) 4306.103 4142.901 0.069619 0.044588 0.037114 28(1) 4(1) 4302.086 4143.368 0.069620 0.044585 0.037115 28(1) 5(1) 4283.972 4122.233 0.069610 0.044596 0.037117 28(1) 6(1) 4278.789 4126.806 0.069608 0.044590 0.037114 28(1) 7(1) 4268.699 4101.666 0.069640 0.044540 0.037087 28(1) 8(1) 4253.234 4089.433 0.069565 0.044616 0.037111 28(1) 9(1) 4247.877 4087.490 0.069625 0.044580 0.037111 28(1) 10(1) 4245.028 4101.134 0.069662 0.044554 0.037097 28(1) 11(1) 4239.845 4082.309 0.069634 0.044586 0.037114 28(1) 12(1) 4237.894 4077.548 0.069630 0.044547 0.037092 28(1) 13(1) 4233.276 4071.135 0.069601 0.044610 0.037119 28(1) 14(1) 2736.095 2674.092 0.069697 0.044583 0.037112 28(1) 15(1) 2732.178 2667.793 0.069637 0.044599 0.037123 28(1) 16(1) 2728.680 2666.832 0.069631 0.044595 0.037133 28(1) 17(1) 2722.540 2660.121 0.069648 0.044610 0.037119 28(1) 18(1) 2682.563 2628.775 0.069628 0.044594 0.037132 28(1) 19(1) 2679.458 2616.236 0.069631 0.044604 0.037120 28(1) 20(1) 2675.906 2621.419 0.069643 0.044592 0.037118 28(1) 21(1) 2643.510 2591.200 0.069531 0.044594 0.037088 28(1) 22(1) 2576.654 2521.208 0.069596 0.044576 0.037111 28(1) 23(1) 2571.004 2517.611 0.069602 0.044572 0.037107 28(1) 24(1) 2513.769 2461.404 0.069599 0.044582 0.037111 28(1) 25(1) 2509.281 2451.322 0.069619 0.044577 0.037112 28(1) 26(1) 2501.398 2450.101 0.069565 0.044628 0.037111 28(1) 27(1) 2488.753 2438.381 0.069574 0.044622 0.037132 29(1) 1(1) 4265.617 4098.607 0.069614 0.044575 0.037065 29(1) 2(1) 4264.587 4092.911 0.069617 0.044577 0.037068 29(1) 3(1) 4262.682 4096.495 0.069625 0.044581 0.037071 29(1) 4(1) 4258.664 4097.323 0.069626 0.044578 0.037072 29(1) 5(1) 4240.551 4075.903 0.069616 0.044589 0.037074 29(1) 6(1) 4235.368 4079.301 0.069614 0.044583 0.037072 29(1) 7(1) 4225.278 4055.683 0.069645 0.044533 0.037044 29(1) 8(1) 4209.813 4047.831 0.069571 0.044609 0.037069 29(1) 9(1) 4204.456 4041.774 0.069630 0.044573 0.037069 29(1) 10(1) 4201.607 4058.273 0.069668 0.044547 0.037054 29(1) 11(1) 4196.424 4038.172 0.069639 0.044579 0.037071 29(1) 12(1) 4194.472 4031.558 0.069636 0.044540 0.037050 29(1) 13(1) 4189.855 4027.741 0.069607 0.044602 0.037077 29(1) 14(1) 2692.674 2627.965 0.069702 0.044575 0.037070 29(1) 15(1) 2688.756 2624.058 0.069642 0.044592 0.037081 29(1) 16(1) 2685.259 2621.643 0.069636 0.044588 0.037090 29(1) 17(1) 2679.119 2616.720 0.069654 0.044602 0.037077 29(1) 18(1) 2639.142 2582.665 0.069634 0.044587 0.037089 29(1) 19(1) 2636.036 2570.964 0.069636 0.044596 0.037078 29(1) 20(1) 2632.484 2574.858 0.069649 0.044585 0.037075 29(1) 21(1) 2600.089 2545.149 0.069537 0.044587 0.037045 29(1) 22(1) 2533.233 2475.033 0.069601 0.044569 0.037069 29(1) 23(1) 2527.582 2471.067 0.069608 0.044564 0.037064 29(1) 24(1) 2470.348 2415.672 0.069605 0.044575 0.037068 29(1) 25(1) 2465.859 2402.203 0.069624 0.044569 0.037069 29(1) 26(1) 2457.977 2403.973 0.069570 0.044621 0.037068 29(1) 27(1) 2445.332 2392.316 0.069580 0.044615 0.037089 29(1) 28(1) 2407.815 2355.106 0.069590 0.044573 0.037091 30(1) 1(1) 4188.670 4028.960 0.069635 0.044590 0.037095 30(1) 2(1) 4187.640 4023.400 0.069638 0.044591 0.037097 30(1) 3(1) 4185.735 4027.088 0.069646 0.044596 0.037101 30(1) 4(1) 4181.718 4027.974 0.069647 0.044592 0.037102 30(1) 5(1) 4163.604 4005.344 0.069637 0.044604 0.037104 30(1) 6(1) 4158.422 4008.544 0.069635 0.044598 0.037101 30(1) 7(1) 4148.331 3986.299 0.069666 0.044548 0.037074 30(1) 8(1) 4132.867 3977.263 0.069592 0.044623 0.037099 30(1) 9(1) 4127.510 3972.345 0.069651 0.044588 0.037099 30(1) 10(1) 4124.660 3988.133 0.069689 0.044562 0.037084 30(1) 11(1) 4119.477 3968.708 0.069660 0.044594 0.037101 30(1) 12(1) 4117.526 3962.189 0.069657 0.044555 0.037079 30(1) 13(1) 4112.908 3958.438 0.069628 0.044617 0.037106 30(1) 14(1) 2615.727 2558.675 0.069723 0.044590 0.037099 30(1) 15(1) 2611.810 2554.279 0.069663 0.044606 0.037110 30(1) 16(1) 2608.313 2552.161 0.069657 0.044602 0.037120 30(1) 17(1) 2602.173 2547.341 0.069675 0.044617 0.037106 30(1) 18(1) 2562.196 2513.393 0.069655 0.044602 0.037119 30(1) 19(1) 2559.090 2501.433 0.069657 0.044611 0.037107 30(1) 20(1) 2555.538 2506.223 0.069670 0.044600 0.037105 30(1) 21(1) 2523.142 2475.824 0.069558 0.044601 0.037075 30(1) 22(1) 2456.287 2405.040 0.069622 0.044584 0.037099 30(1) 23(1) 2450.636 2399.138 0.069629 0.044579 0.037094 30(1) 24(1) 2393.401 2346.019 0.069626 0.044590 0.037098 30(1) 25(1) 2388.913 2333.201 0.069645 0.044584 0.037099 30(1) 26(1) 2381.031 2334.648 0.069591 0.044636 0.037098 30(1) 27(1) 2368.385 2323.004 0.069601 0.044630 0.037119 30(1) 28(1) 2330.869 2286.640 0.069611 0.044588 0.037121 30(1) 29(1) 2287.448 2235.928 0.069617 0.044581 0.037079 31(1) 1(1) 4136.382 3981.130 0.069616 0.044625 0.037099 31(1) 2(1) 4135.352 3975.264 0.069620 0.044627 0.037101 31(1) 3(1) 4133.447 3978.228 0.069627 0.044631 0.037104 31(1) 4(1) 4129.430 3978.910 0.069628 0.044628 0.037106 31(1) 5(1) 4111.316 3957.120 0.069618 0.044639 0.037108 31(1) 6(1) 4106.134 3961.126 0.069616 0.044633 0.037105 31(1) 7(1) 4096.043 3937.315 0.069648 0.044583 0.037078 31(1) 8(1) 4080.579 3925.210 0.069574 0.044659 0.037102 31(1) 9(1) 4075.222 3922.857 0.069633 0.044623 0.037102 31(1) 10(1) 4072.372 3936.525 0.069670 0.044597 0.037087 31(1) 11(1) 4067.189 3918.214 0.069642 0.044629 0.037105 31(1) 12(1) 4065.238 3913.215 0.069638 0.044590 0.037083 31(1) 13(1) 4060.620 3906.899 0.069609 0.044653 0.037110 31(1) 14(1) 2563.439 2509.109 0.069705 0.044626 0.037103 31(1) 15(1) 2559.522 2506.027 0.069645 0.044642 0.037114 31(1) 16(1) 2556.025 2503.074 0.069639 0.044638 0.037124 31(1) 17(1) 2549.885 2498.836 0.069657 0.044653 0.037110 31(1) 18(1) 2509.908 2464.302 0.069636 0.044637 0.037123 31(1) 19(1) 2506.802 2452.193 0.069639 0.044647 0.037111 31(1) 20(1) 2503.250 2457.607 0.069651 0.044635 0.037108 31(1) 21(1) 2470.854 2426.281 0.069539 0.044637 0.037079 31(1) 22(1) 2403.999 2354.818 0.069604 0.044619 0.037102 31(1) 23(1) 2398.348 2352.559 0.069611 0.044614 0.037097 31(1) 24(1) 2341.113 2296.842 0.069608 0.044625 0.037102 31(1) 25(1) 2336.625 2286.826 0.069627 0.044620 0.037102 31(1) 26(1) 2328.743 2285.250 0.069573 0.044671 0.037102 31(1) 27(1) 2316.097 2273.872 0.069582 0.044665 0.037123 31(1) 28(1) 2278.581 2236.822 0.069593 0.044623 0.037125 31(1) 29(1) 2235.160 2190.458 0.069598 0.044616 0.037082 31(1) 30(1) 2158.213 2122.148 0.069619 0.044631 0.037112 32(1) 1(1) 4107.459 3941.320 0.069609 0.044591 0.037081 32(1) 2(1) 4106.429 3935.492 0.069612 0.044593 0.037083 32(1) 3(1) 4104.524 3937.944 0.069620 0.044597 0.037086 32(1) 4(1) 4100.507 3938.155 0.069621 0.044593 0.037088 32(1) 5(1) 4082.393 3917.337 0.069611 0.044605 0.037090 32(1) 6(1) 4077.210 3920.753 0.069609 0.044599 0.037087 32(1) 7(1) 4067.120 3896.469 0.069640 0.044549 0.037060 32(1) 8(1) 4051.655 3887.227 0.069566 0.044625 0.037084 32(1) 9(1) 4046.298 3882.510 0.069625 0.044589 0.037084 32(1) 10(1) 4043.449 3898.171 0.069663 0.044563 0.037070 32(1) 11(1) 4038.266 3879.152 0.069634 0.044595 0.037087 32(1) 12(1) 4036.314 3872.359 0.069631 0.044556 0.037065 32(1) 13(1) 4031.697 3869.059 0.069602 0.044618 0.037092 32(1) 14(1) 2534.516 2468.796 0.069698 0.044591 0.037085 32(1) 15(1) 2530.599 2465.110 0.069638 0.044608 0.037096 32(1) 16(1) 2527.101 2462.460 0.069631 0.044603 0.037106 32(1) 17(1) 2520.961 2457.651 0.069649 0.044618 0.037092 32(1) 18(1) 2480.984 2423.610 0.069629 0.044603 0.037105 32(1) 19(1) 2477.879 2412.307 0.069631 0.044612 0.037093 32(1) 20(1) 2474.326 2417.208 0.069644 0.044601 0.037090 32(1) 21(1) 2441.931 2385.913 0.069532 0.044603 0.037061 32(1) 22(1) 2375.075 2313.434 0.069596 0.044585 0.037084 32(1) 23(1) 2369.425 2308.349 0.069603 0.044580 0.037080 32(1) 24(1) 2312.190 2256.065 0.069600 0.044591 0.037084 32(1) 25(1) 2307.701 2245.053 0.069619 0.044585 0.037084 32(1) 26(1) 2299.819 2244.744 0.069565 0.044637 0.037084 32(1) 27(1) 2287.174 2233.123 0.069575 0.044631 0.037105 32(1) 28(1) 2249.658 2196.074 0.069585 0.044589 0.037107 32(1) 29(1) 2206.236 2149.717 0.069591 0.044582 0.037064 32(1) 30(1) 2129.290 2080.686 0.069612 0.044597 0.037094 32(1) 31(1) 2077.002 2031.870 0.069593 0.044632 0.037098 33(1) 1(1) 4104.599 3943.816 0.069528 0.044670 0.037108 33(1) 2(1) 4103.570 3937.439 0.069531 0.044672 0.037110 33(1) 3(1) 4101.664 3939.336 0.069539 0.044677 0.037114 33(1) 4(1) 4097.647 3941.248 0.069539 0.044673 0.037115 33(1) 5(1) 4079.534 3919.297 0.069530 0.044684 0.037117 33(1) 6(1) 4074.351 3923.133 0.069528 0.044679 0.037114 33(1) 7(1) 4064.260 3899.653 0.069559 0.044628 0.037087 33(1) 8(1) 4048.796 3889.159 0.069485 0.044704 0.037112 33(1) 9(1) 4043.439 3884.022 0.069544 0.044668 0.037112 33(1) 10(1) 4040.589 3900.405 0.069581 0.044642 0.037097 33(1) 11(1) 4035.406 3881.153 0.069553 0.044675 0.037114 33(1) 12(1) 4033.455 3875.969 0.069549 0.044635 0.037092 33(1) 13(1) 4028.837 3870.209 0.069520 0.044698 0.037119 33(1) 14(1) 2531.656 2467.150 0.069616 0.044671 0.037112 33(1) 15(1) 2527.739 2466.866 0.069556 0.044687 0.037123 33(1) 16(1) 2524.242 2462.716 0.069550 0.044683 0.037133 33(1) 17(1) 2518.102 2460.427 0.069568 0.044698 0.037119 33(1) 18(1) 2478.125 2423.984 0.069548 0.044682 0.037132 33(1) 19(1) 2475.019 2414.968 0.069550 0.044692 0.037120 33(1) 20(1) 2471.467 2420.046 0.069563 0.044680 0.037118 33(1) 21(1) 2439.071 2383.110 0.069451 0.044682 0.037088 33(1) 22(1) 2372.216 2318.891 0.069515 0.044664 0.037112 33(1) 23(1) 2366.565 2315.070 0.069522 0.044660 0.037107 33(1) 24(1) 2309.330 2260.493 0.069519 0.044670 0.037111 33(1) 25(1) 2304.842 2250.009 0.069538 0.044665 0.037112 33(1) 26(1) 2296.960 2243.196 0.069484 0.044716 0.037111 33(1) 27(1) 2284.314 2231.391 0.069494 0.044710 0.037132 33(1) 28(1) 2246.798 2200.106 0.069504 0.044669 0.037134 33(1) 29(1) 2203.377 2154.091 0.069509 0.044661 0.037092 33(1) 30(1) 2126.431 2084.882 0.069530 0.044676 0.037121 33(1) 31(1) 2074.142 2034.528 0.069512 0.044712 0.037125 33(1) 32(1) 2045.219 1994.756 0.069505 0.044677 0.037107 34(1) 1(1) 4065.054 3910.393 0.069582 0.044617 0.037104 34(1) 2(1) 4064.025 3903.729 0.069585 0.044619 0.037106 34(1) 3(1) 4062.119 3905.388 0.069593 0.044624 0.037110 34(1) 4(1) 4058.102 3905.423 0.069593 0.044620 0.037111 34(1) 5(1) 4039.989 3885.937 0.069584 0.044632 0.037113 34(1) 6(1) 4034.806 3889.730 0.069582 0.044626 0.037110 34(1) 7(1) 4024.715 3861.856 0.069613 0.044575 0.037083 34(1) 8(1) 4009.251 3855.915 0.069539 0.044651 0.037108 34(1) 9(1) 4003.894 3850.039 0.069598 0.044615 0.037108 34(1) 10(1) 4001.044 3866.769 0.069636 0.044589 0.037093 34(1) 11(1) 3995.861 3847.778 0.069607 0.044622 0.037110 34(1) 12(1) 3993.910 3836.616 0.069604 0.044582 0.037088 34(1) 13(1) 3989.292 3837.101 0.069574 0.044645 0.037115 34(1) 14(1) 2492.111 2434.620 0.069670 0.044618 0.037108 34(1) 15(1) 2488.194 2433.815 0.069610 0.044634 0.037120 34(1) 16(1) 2484.697 2429.725 0.069604 0.044630 0.037129 34(1) 17(1) 2478.557 2427.029 0.069622 0.044645 0.037115 34(1) 18(1) 2438.580 2390.205 0.069602 0.044629 0.037128 34(1) 19(1) 2435.474 2381.693 0.069604 0.044639 0.037116 34(1) 20(1) 2431.922 2386.770 0.069617 0.044627 0.037114 34(1) 21(1) 2399.526 2353.165 0.069505 0.044629 0.037084 34(1) 22(1) 2332.671 2285.843 0.069569 0.044611 0.037108 34(1) 23(1) 2327.020 2281.958 0.069576 0.044607 0.037103 34(1) 24(1) 2269.785 2227.455 0.069573 0.044617 0.037107 34(1) 25(1) 2265.297 2216.982 0.069592 0.044612 0.037108 34(1) 26(1) 2257.415 2211.259 0.069538 0.044663 0.037107 34(1) 27(1) 2244.769 2198.556 0.069548 0.044657 0.037128 34(1) 28(1) 2207.253 2166.957 0.069558 0.044616 0.037130 34(1) 29(1) 2163.832 2120.872 0.069564 0.044608 0.037088 34(1) 30(1) 2086.886 2051.690 0.069585 0.044623 0.037117 34(1) 31(1) 2034.597 2003.220 0.069566 0.044659 0.037121 34(1) 32(1) 2005.674 1961.651 0.069559 0.044624 0.037103 34(1) 33(1) 2002.815 1962.243 0.069477 0.044704 0.037130 35(1) 1(1) 4063.015 3912.909 0.069549 0.044644 0.037085 35(1) 2(1) 4061.985 3906.954 0.069552 0.044646 0.037088 35(1) 3(1) 4060.080 3909.571 0.069560 0.044651 0.037091 35(1) 4(1) 4056.063 3908.468 0.069560 0.044647 0.037092 35(1) 5(1) 4037.949 3888.340 0.069551 0.044659 0.037094 35(1) 6(1) 4032.766 3892.156 0.069549 0.044653 0.037092 35(1) 7(1) 4022.676 3865.541 0.069580 0.044602 0.037064 35(1) 8(1) 4007.211 3858.331 0.069506 0.044678 0.037089 35(1) 9(1) 4001.854 3853.304 0.069565 0.044642 0.037089 35(1) 10(1) 3999.005 3869.192 0.069602 0.044616 0.037074 35(1) 11(1) 3993.822 3850.210 0.069574 0.044649 0.037091 35(1) 12(1) 3991.870 3841.726 0.069570 0.044609 0.037070 35(1) 13(1) 3987.253 3839.438 0.069541 0.044672 0.037097 35(1) 14(1) 2490.072 2437.822 0.069637 0.044645 0.037090 35(1) 15(1) 2486.155 2436.260 0.069577 0.044661 0.037101 35(1) 16(1) 2482.657 2432.347 0.069571 0.044657 0.037111 35(1) 17(1) 2476.517 2429.538 0.069589 0.044672 0.037097 35(1) 18(1) 2436.540 2394.072 0.069569 0.044656 0.037109 35(1) 19(1) 2433.435 2384.205 0.069571 0.044666 0.037098 35(1) 20(1) 2429.882 2389.208 0.069584 0.044655 0.037095 35(1) 21(1) 2397.487 2353.960 0.069471 0.044656 0.037065 35(1) 22(1) 2330.631 2288.268 0.069536 0.044638 0.037089 35(1) 23(1) 2324.981 2284.329 0.069543 0.044634 0.037084 35(1) 24(1) 2267.746 2229.602 0.069540 0.044645 0.037088 35(1) 25(1) 2263.257 2219.325 0.069559 0.044639 0.037089 35(1) 26(1) 2255.375 2210.860 0.069505 0.044690 0.037088 35(1) 27(1) 2242.730 2200.761 0.069515 0.044684 0.037109 35(1) 28(1) 2205.214 2169.429 0.069525 0.044643 0.037111 35(1) 29(1) 2161.792 2123.349 0.069530 0.044636 0.037069 35(1) 30(1) 2084.846 2054.051 0.069551 0.044650 0.037099 35(1) 31(1) 2032.558 2004.624 0.069533 0.044686 0.037102 35(1) 32(1) 2003.634 1964.125 0.069526 0.044652 0.037084 35(1) 33(1) 2000.775 1961.343 0.069444 0.044731 0.037112 35(1) 34(1) 1961.230 1932.428 0.069498 0.044678 0.037108 36(1) 1(1) 4036.707 3881.218 0.069624 0.044566 0.037086 36(1) 2(1) 4035.677 3875.689 0.069627 0.044568 0.037089 36(1) 3(1) 4033.772 3878.502 0.069635 0.044573 0.037092 36(1) 4(1) 4029.755 3878.946 0.069636 0.044569 0.037093 36(1) 5(1) 4011.641 3857.123 0.069626 0.044581 0.037095 36(1) 6(1) 4006.459 3860.466 0.069624 0.044575 0.037092 36(1) 7(1) 3996.368 3837.250 0.069656 0.044524 0.037065 36(1) 8(1) 3980.904 3827.284 0.069581 0.044600 0.037090 36(1) 9(1) 3975.547 3823.226 0.069641 0.044565 0.037090 36(1) 10(1) 3972.697 3838.131 0.069678 0.044539 0.037075 36(1) 11(1) 3967.514 3819.530 0.069649 0.044571 0.037092 36(1) 12(1) 3965.563 3813.083 0.069646 0.044531 0.037070 36(1) 13(1) 3960.945 3809.277 0.069617 0.044594 0.037098 36(1) 14(1) 2463.764 2409.554 0.069713 0.044567 0.037090 36(1) 15(1) 2459.847 2405.796 0.069653 0.044583 0.037102 36(1) 16(1) 2456.350 2403.176 0.069647 0.044579 0.037111 36(1) 17(1) 2450.210 2398.058 0.069664 0.044594 0.037098 36(1) 18(1) 2410.233 2364.442 0.069644 0.044578 0.037110 36(1) 19(1) 2407.127 2353.448 0.069647 0.044588 0.037099 36(1) 20(1) 2403.575 2358.317 0.069659 0.044577 0.037096 36(1) 21(1) 2371.179 2326.763 0.069547 0.044578 0.037066 36(1) 22(1) 2304.324 2256.853 0.069611 0.044560 0.037090 36(1) 23(1) 2298.673 2252.643 0.069618 0.044556 0.037085 36(1) 24(1) 2241.438 2197.710 0.069615 0.044567 0.037089 36(1) 25(1) 2236.950 2187.497 0.069634 0.044561 0.037090 36(1) 26(1) 2229.068 2185.622 0.069581 0.044612 0.037089 36(1) 27(1) 2216.422 2173.829 0.069590 0.044606 0.037110 36(1) 28(1) 2178.906 2137.476 0.069600 0.044565 0.037112 36(1) 29(1) 2135.485 2090.411 0.069606 0.044558 0.037070 36(1) 30(1) 2058.538 2024.110 0.069627 0.044573 0.037100 36(1) 31(1) 2006.250 1974.021 0.069608 0.044608 0.037103 36(1) 32(1) 1977.327 1929.252 0.069601 0.044574 0.037085 36(1) 33(1) 1974.467 1935.883 0.069520 0.044653 0.037112 36(1) 34(1) 1934.923 1902.659 0.069574 0.044600 0.037109 36(1) 35(1) 1932.883 1905.030 0.069541 0.044627 0.037090 37(1) 1(1) 4014.034 3863.302 0.069636 0.044596 0.037080 37(1) 2(1) 4013.004 3857.618 0.069639 0.044598 0.037082 37(1) 3(1) 4011.099 3860.339 0.069647 0.044603 0.037085 37(1) 4(1) 4007.082 3860.672 0.069647 0.044599 0.037086 37(1) 5(1) 3988.968 3838.866 0.069638 0.044611 0.037088 37(1) 6(1) 3983.786 3842.997 0.069636 0.044605 0.037086 37(1) 7(1) 3973.695 3818.905 0.069667 0.044554 0.037058 37(1) 8(1) 3958.231 3807.295 0.069593 0.044630 0.037083 37(1) 9(1) 3952.874 3804.838 0.069652 0.044595 0.037083 37(1) 10(1) 3950.024 3818.910 0.069689 0.044569 0.037068 37(1) 11(1) 3944.841 3800.091 0.069661 0.044601 0.037086 37(1) 12(1) 3942.890 3794.768 0.069657 0.044561 0.037064 37(1) 13(1) 3938.272 3789.136 0.069628 0.044624 0.037091 37(1) 14(1) 2441.091 2391.229 0.069724 0.044597 0.037084 37(1) 15(1) 2437.174 2385.522 0.069664 0.044613 0.037095 37(1) 16(1) 2433.677 2384.133 0.069658 0.044609 0.037105 37(1) 17(1) 2427.537 2378.361 0.069676 0.044624 0.037091 37(1) 18(1) 2387.560 2346.130 0.069656 0.044608 0.037103 37(1) 19(1) 2384.454 2334.729 0.069658 0.044618 0.037092 37(1) 20(1) 2380.902 2339.627 0.069671 0.044607 0.037089 37(1) 21(1) 2348.506 2308.515 0.069558 0.044608 0.037060 37(1) 22(1) 2281.651 2239.436 0.069623 0.044590 0.037083 37(1) 23(1) 2276.000 2235.613 0.069630 0.044586 0.037078 37(1) 24(1) 2218.765 2179.378 0.069627 0.044597 0.037082 37(1) 25(1) 2214.277 2169.356 0.069646 0.044591 0.037083 37(1) 26(1) 2206.395 2167.468 0.069592 0.044642 0.037082 37(1) 27(1) 2193.749 2156.018 0.069602 0.044636 0.037103 37(1) 28(1) 2156.233 2118.558 0.069612 0.044595 0.037106 37(1) 29(1) 2112.812 2072.694 0.069617 0.044588 0.037063 37(1) 30(1) 2035.865 2005.659 0.069638 0.044603 0.037093 37(1) 31(1) 1983.577 1956.995 0.069620 0.044638 0.037097 37(1) 32(1) 1954.654 1914.941 0.069613 0.044604 0.037079 37(1) 33(1) 1951.795 1917.918 0.069531 0.044683 0.037106 37(1) 34(1) 1912.250 1884.337 0.069585 0.044630 0.037102 37(1) 35(1) 1910.210 1886.815 0.069552 0.044657 0.037083 37(1) 36(1) 1883.902 1856.821 0.069628 0.044579 0.037084 38(1) 1(1) 3948.665 3793.225 0.069595 0.044561 0.037079 38(1) 2(1) 3947.635 3786.901 0.069598 0.044563 0.037081 38(1) 3(1) 3945.730 3789.412 0.069606 0.044568 0.037084 38(1) 4(1) 3941.713 3789.628 0.069607 0.044564 0.037086 38(1) 5(1) 3923.599 3768.537 0.069597 0.044576 0.037088 38(1) 6(1) 3918.416 3771.966 0.069595 0.044570 0.037085 38(1) 7(1) 3908.326 3747.963 0.069626 0.044519 0.037058 38(1) 8(1) 3892.861 3737.905 0.069552 0.044595 0.037082 38(1) 9(1) 3887.504 3733.899 0.069611 0.044560 0.037082 38(1) 10(1) 3884.655 3748.950 0.069649 0.044534 0.037068 38(1) 11(1) 3879.472 3729.811 0.069620 0.044566 0.037085 38(1) 12(1) 3877.520 3723.827 0.069617 0.044526 0.037063 38(1) 13(1) 3872.903 3718.995 0.069588 0.044589 0.037090 38(1) 14(1) 2375.722 2320.125 0.069683 0.044562 0.037083 38(1) 15(1) 2371.805 2315.476 0.069623 0.044578 0.037094 38(1) 16(1) 2368.307 2313.178 0.069617 0.044574 0.037104 38(1) 17(1) 2362.167 2307.292 0.069635 0.044589 0.037090 38(1) 18(1) 2322.190 2274.878 0.069615 0.044573 0.037103 38(1) 19(1) 2319.085 2263.166 0.069617 0.044583 0.037091 38(1) 20(1) 2315.532 2268.351 0.069630 0.044572 0.037088 38(1) 21(1) 2283.137 2237.399 0.069518 0.044573 0.037059 38(1) 22(1) 2216.281 2167.445 0.069582 0.044555 0.037082 38(1) 23(1) 2210.631 2163.597 0.069589 0.044551 0.037078 38(1) 24(1) 2153.396 2109.213 0.069586 0.044562 0.037082 38(1) 25(1) 2148.907 2099.014 0.069605 0.044556 0.037082 38(1) 26(1) 2141.025 2096.350 0.069551 0.044607 0.037082 38(1) 27(1) 2128.380 2084.504 0.069561 0.044601 0.037103 38(1) 28(1) 2090.864 2047.964 0.069571 0.044560 0.037105 38(1) 29(1) 2047.442 2002.865 0.069577 0.044553 0.037062 38(1) 30(1) 1970.496 1933.783 0.069598 0.044568 0.037092 38(1) 31(1) 1918.208 1885.074 0.069579 0.044603 0.037096 38(1) 32(1) 1889.284 1842.336 0.069572 0.044569 0.037078 38(1) 33(1) 1886.425 1846.637 0.069490 0.044648 0.037105 38(1) 34(1) 1846.880 1813.281 0.069545 0.044595 0.037101 38(1) 35(1) 1844.840 1815.650 0.069511 0.044622 0.037082 38(1) 36(1) 1818.533 1783.711 0.069587 0.044544 0.037083 38(1) 37(1) 1795.860 1766.805 0.069598 0.044574 0.037077 39(1) 1(1) 3934.732 3779.921 0.069630 0.044535 0.037072 39(1) 2(1) 3933.703 3774.786 0.069633 0.044537 0.037074 39(1) 3(1) 3931.797 3777.173 0.069641 0.044542 0.037078 39(1) 4(1) 3927.780 3777.399 0.069641 0.044538 0.037079 39(1) 5(1) 3909.667 3756.746 0.069632 0.044550 0.037081 39(1) 6(1) 3904.484 3760.247 0.069630 0.044544 0.037078 39(1) 7(1) 3894.393 3735.768 0.069661 0.044493 0.037051 39(1) 8(1) 3878.929 3727.066 0.069587 0.044569 0.037076 39(1) 9(1) 3873.572 3721.677 0.069646 0.044533 0.037076 39(1) 10(1) 3870.722 3736.697 0.069683 0.044507 0.037061 39(1) 11(1) 3865.539 3718.479 0.069655 0.044540 0.037078 39(1) 12(1) 3863.588 3711.643 0.069651 0.044500 0.037056 39(1) 13(1) 3858.970 3708.121 0.069622 0.044563 0.037083 39(1) 14(1) 2361.789 2308.081 0.069718 0.044536 0.037076 39(1) 15(1) 2357.872 2304.314 0.069658 0.044552 0.037087 39(1) 16(1) 2354.375 2301.903 0.069652 0.044548 0.037097 39(1) 17(1) 2348.235 2296.627 0.069670 0.044563 0.037083 39(1) 18(1) 2308.258 2262.872 0.069650 0.044547 0.037096 39(1) 19(1) 2305.152 2251.550 0.069652 0.044557 0.037084 39(1) 20(1) 2301.600 2257.681 0.069665 0.044545 0.037082 39(1) 21(1) 2269.204 2225.203 0.069552 0.044547 0.037052 39(1) 22(1) 2202.349 2155.075 0.069617 0.044529 0.037076 39(1) 23(1) 2196.698 2150.130 0.069624 0.044525 0.037071 39(1) 24(1) 2139.463 2096.966 0.069621 0.044536 0.037075 39(1) 25(1) 2134.975 2085.871 0.069640 0.044530 0.037076 39(1) 26(1) 2127.093 2084.105 0.069586 0.044581 0.037075 39(1) 27(1) 2114.447 2072.370 0.069595 0.044575 0.037096 39(1) 28(1) 2076.931 2035.818 0.069606 0.044534 0.037098 39(1) 29(1) 2033.510 1990.047 0.069611 0.044527 0.037056 39(1) 30(1) 1956.563 1921.682 0.069632 0.044541 0.037085 39(1) 31(1) 1904.275 1872.410 0.069614 0.044577 0.037089 39(1) 32(1) 1875.352 1828.267 0.069606 0.044543 0.037071 39(1) 33(1) 1872.493 1834.358 0.069525 0.044622 0.037098 39(1) 34(1) 1832.948 1801.017 0.069579 0.044569 0.037094 39(1) 35(1) 1830.908 1803.427 0.069546 0.044596 0.037076 39(1) 36(1) 1804.600 1771.208 0.069622 0.044518 0.037076 39(1) 37(1) 1781.927 1753.870 0.069633 0.044548 0.037070 39(1) 38(1) 1716.558 1682.034 0.069592 0.044513 0.037069 40(1) 1(1) 3930.677 3775.253 0.069595 0.044566 0.037072 40(1) 2(1) 3929.647 3768.622 0.069598 0.044567 0.037074 40(1) 3(1) 3927.742 3771.939 0.069606 0.044572 0.037077 40(1) 4(1) 3923.725 3772.563 0.069606 0.044568 0.037078 40(1) 5(1) 3905.611 3751.631 0.069597 0.044580 0.037080 40(1) 6(1) 3900.429 3755.417 0.069595 0.044574 0.037078 40(1) 7(1) 3890.338 3731.024 0.069626 0.044524 0.037050 40(1) 8(1) 3874.874 3720.749 0.069552 0.044599 0.037075 40(1) 9(1) 3869.517 3716.860 0.069611 0.044564 0.037075 40(1) 10(1) 3866.667 3732.204 0.069648 0.044538 0.037060 40(1) 11(1) 3861.484 3713.614 0.069620 0.044570 0.037078 40(1) 12(1) 3859.533 3706.902 0.069616 0.044531 0.037056 40(1) 13(1) 3854.915 3702.799 0.069587 0.044593 0.037083 40(1) 14(1) 2357.734 2303.256 0.069683 0.044566 0.037076 40(1) 15(1) 2353.817 2299.772 0.069623 0.044583 0.037087 40(1) 16(1) 2350.320 2297.131 0.069617 0.044578 0.037097 40(1) 17(1) 2344.180 2292.764 0.069635 0.044593 0.037083 40(1) 18(1) 2304.203 2258.022 0.069615 0.044578 0.037095 40(1) 19(1) 2301.097 2247.491 0.069617 0.044587 0.037084 40(1) 20(1) 2297.545 2252.003 0.069630 0.044576 0.037081 40(1) 21(1) 2265.149 2220.432 0.069518 0.044577 0.037052 40(1) 22(1) 2198.294 2151.432 0.069582 0.044560 0.037075 40(1) 23(1) 2192.643 2146.531 0.069589 0.044555 0.037070 40(1) 24(1) 2135.408 2092.586 0.069586 0.044566 0.037074 40(1) 25(1) 2130.920 2081.910 0.069605 0.044560 0.037075 40(1) 26(1) 2123.038 2079.311 0.069551 0.044612 0.037074 40(1) 27(1) 2110.392 2067.477 0.069561 0.044606 0.037095 40(1) 28(1) 2072.876 2031.871 0.069571 0.044564 0.037098 40(1) 29(1) 2029.455 1986.352 0.069577 0.044557 0.037055 40(1) 30(1) 1952.508 1917.219 0.069598 0.044572 0.037085 40(1) 31(1) 1900.220 1867.996 0.069579 0.044607 0.037089 40(1) 32(1) 1871.297 1825.552 0.069572 0.044573 0.037071 40(1) 33(1) 1868.438 1829.529 0.069490 0.044652 0.037098 40(1) 34(1) 1828.893 1796.277 0.069544 0.044599 0.037094 40(1) 35(1) 1826.853 1798.620 0.069511 0.044627 0.037075 40(1) 36(1) 1800.545 1767.527 0.069587 0.044549 0.037076 40(1) 37(1) 1777.872 1749.803 0.069598 0.044579 0.037069 40(1) 38(1) 1712.503 1677.321 0.069557 0.044544 0.037069 40(1) 39(1) 1698.570 1664.978 0.069592 0.044517 0.037062 41(1) 1(1) 3872.105 3718.492 0.069656 0.044525 0.037048 41(1) 2(1) 3871.076 3714.262 0.069659 0.044527 0.037051 41(1) 3(1) 3869.170 3716.909 0.069667 0.044532 0.037054 41(1) 4(1) 3865.153 3717.318 0.069668 0.044528 0.037055 41(1) 5(1) 3847.039 3695.989 0.069658 0.044540 0.037057 41(1) 6(1) 3841.857 3699.923 0.069656 0.044534 0.037054 41(1) 7(1) 3831.766 3675.716 0.069687 0.044483 0.037027 41(1) 8(1) 3816.302 3665.544 0.069613 0.044559 0.037052 41(1) 9(1) 3810.945 3661.649 0.069672 0.044523 0.037052 41(1) 10(1) 3808.095 3676.905 0.069710 0.044497 0.037037 41(1) 11(1) 3802.912 3657.906 0.069681 0.044530 0.037054 41(1) 12(1) 3800.961 3651.518 0.069678 0.044490 0.037033 41(1) 13(1) 3796.343 3647.033 0.069649 0.044553 0.037060 41(1) 14(1) 2299.162 2248.020 0.069744 0.044526 0.037052 41(1) 15(1) 2295.245 2244.888 0.069684 0.044542 0.037064 41(1) 16(1) 2291.748 2241.554 0.069678 0.044538 0.037073 41(1) 17(1) 2285.608 2237.288 0.069696 0.044553 0.037060 41(1) 18(1) 2245.631 2202.367 0.069676 0.044537 0.037072 41(1) 19(1) 2242.525 2190.264 0.069678 0.044547 0.037061 41(1) 20(1) 2238.973 2196.236 0.069691 0.044535 0.037058 41(1) 21(1) 2206.577 2165.110 0.069579 0.044537 0.037028 41(1) 22(1) 2139.722 2096.031 0.069643 0.044519 0.037052 41(1) 23(1) 2134.071 2092.165 0.069650 0.044515 0.037047 41(1) 24(1) 2076.836 2037.446 0.069647 0.044526 0.037051 41(1) 25(1) 2072.348 2025.602 0.069666 0.044520 0.037052 41(1) 26(1) 2064.466 2024.009 0.069612 0.044571 0.037051 41(1) 27(1) 2051.820 2012.173 0.069622 0.044565 0.037072 41(1) 28(1) 2014.304 1976.979 0.069632 0.044524 0.037074 41(1) 29(1) 1970.883 1930.706 0.069638 0.044516 0.037032 41(1) 30(1) 1893.936 1862.164 0.069659 0.044531 0.037062 41(1) 31(1) 1841.648 1813.195 0.069640 0.044567 0.037065 41(1) 32(1) 1812.725 1771.848 0.069633 0.044532 0.037047 41(1) 33(1) 1809.866 1774.323 0.069551 0.044612 0.037075 41(1) 34(1) 1770.321 1741.077 0.069606 0.044559 0.037071 41(1) 35(1) 1768.281 1743.336 0.069572 0.044586 0.037052 41(1) 36(1) 1741.973 1712.948 0.069648 0.044508 0.037053 41(1) 37(1) 1719.300 1694.513 0.069659 0.044538 0.037046 41(1) 38(1) 1653.931 1623.018 0.069619 0.044503 0.037045 41(1) 39(1) 1639.998 1611.323 0.069653 0.044477 0.037039 41(1) 40(1) 1635.943 1604.572 0.069618 0.044507 0.037038 42(1) 1(1) 3825.398 3674.143 0.069634 0.044505 0.037028 42(1) 2(1) 3824.368 3667.840 0.069637 0.044506 0.037031 42(1) 3(1) 3822.462 3670.388 0.069645 0.044511 0.037034 42(1) 4(1) 3818.445 3670.574 0.069646 0.044507 0.037035 42(1) 5(1) 3800.332 3649.676 0.069636 0.044519 0.037037 42(1) 6(1) 3795.149 3653.552 0.069634 0.044513 0.037035 42(1) 7(1) 3785.058 3628.221 0.069666 0.044463 0.037007 42(1) 8(1) 3769.594 3620.604 0.069591 0.044538 0.037032 42(1) 9(1) 3764.237 3615.048 0.069651 0.044503 0.037032 42(1) 10(1) 3761.388 3630.801 0.069688 0.044477 0.037017 42(1) 11(1) 3756.205 3611.627 0.069660 0.044509 0.037034 42(1) 12(1) 3754.253 3604.057 0.069656 0.044470 0.037013 42(1) 13(1) 3749.636 3600.973 0.069627 0.044532 0.037040 42(1) 14(1) 2252.455 2201.303 0.069723 0.044505 0.037033 42(1) 15(1) 2248.537 2198.264 0.069663 0.044521 0.037044 42(1) 16(1) 2245.040 2195.340 0.069657 0.044517 0.037053 42(1) 17(1) 2238.900 2191.101 0.069674 0.044532 0.037040 42(1) 18(1) 2198.923 2155.770 0.069654 0.044516 0.037052 42(1) 19(1) 2195.817 2146.270 0.069657 0.044526 0.037041 42(1) 20(1) 2192.265 2150.533 0.069669 0.044515 0.037038 42(1) 21(1) 2159.870 2118.788 0.069557 0.044516 0.037008 42(1) 22(1) 2093.014 2050.047 0.069622 0.044499 0.037032 42(1) 23(1) 2087.363 2046.200 0.069628 0.044494 0.037027 42(1) 24(1) 2030.128 1991.446 0.069625 0.044505 0.037031 42(1) 25(1) 2025.640 1980.674 0.069645 0.044499 0.037032 42(1) 26(1) 2017.758 1977.158 0.069591 0.044550 0.037031 42(1) 27(1) 2005.113 1965.731 0.069600 0.044545 0.037052 42(1) 28(1) 1967.596 1930.570 0.069610 0.044503 0.037054 42(1) 29(1) 1924.175 1884.439 0.069616 0.044496 0.037012 42(1) 30(1) 1847.229 1815.473 0.069637 0.044511 0.037042 42(1) 31(1) 1794.941 1766.751 0.069619 0.044546 0.037045 42(1) 32(1) 1766.017 1725.518 0.069611 0.044512 0.037027 42(1) 33(1) 1763.158 1727.999 0.069530 0.044591 0.037055 42(1) 34(1) 1723.613 1695.027 0.069584 0.044538 0.037051 42(1) 35(1) 1721.573 1697.125 0.069551 0.044565 0.037032 42(1) 36(1) 1695.266 1666.843 0.069626 0.044488 0.037033 42(1) 37(1) 1672.593 1648.523 0.069638 0.044518 0.037026 42(1) 38(1) 1607.223 1577.300 0.069597 0.044483 0.037025 42(1) 39(1) 1593.291 1564.841 0.069632 0.044456 0.037019 42(1) 40(1) 1589.236 1559.749 0.069597 0.044487 0.037018 42(1) 41(1) 1530.664 1505.063 0.069658 0.044446 0.036995 43(1) 1(1) 3793.542 3641.247 0.069569 0.044538 0.037041 43(1) 2(1) 3792.512 3636.061 0.069572 0.044540 0.037043 43(1) 3(1) 3790.607 3638.167 0.069580 0.044545 0.037047 43(1) 4(1) 3786.590 3638.237 0.069580 0.044541 0.037048 43(1) 5(1) 3768.476 3617.677 0.069571 0.044553 0.037050 43(1) 6(1) 3763.293 3621.450 0.069569 0.044547 0.037047 43(1) 7(1) 3753.203 3595.221 0.069600 0.044496 0.037020 43(1) 8(1) 3737.739 3587.568 0.069526 0.044572 0.037044 43(1) 9(1) 3732.381 3582.552 0.069585 0.044536 0.037044 43(1) 10(1) 3729.532 3596.644 0.069623 0.044510 0.037030 43(1) 11(1) 3724.349 3579.387 0.069594 0.044543 0.037047 43(1) 12(1) 3722.398 3571.034 0.069591 0.044503 0.037025 43(1) 13(1) 3717.780 3568.792 0.069561 0.044566 0.037052 43(1) 14(1) 2220.599 2168.786 0.069657 0.044539 0.037045 43(1) 15(1) 2216.682 2166.361 0.069597 0.044555 0.037056 43(1) 16(1) 2213.185 2162.919 0.069591 0.044551 0.037066 43(1) 17(1) 2207.044 2158.891 0.069609 0.044566 0.037052 43(1) 18(1) 2167.068 2124.294 0.069589 0.044550 0.037065 43(1) 19(1) 2163.962 2114.280 0.069591 0.044560 0.037053 43(1) 20(1) 2160.410 2118.575 0.069604 0.044548 0.037051 43(1) 21(1) 2128.014 2086.512 0.069492 0.044550 0.037021 43(1) 22(1) 2061.158 2017.515 0.069556 0.044532 0.037044 43(1) 23(1) 2055.508 2013.486 0.069563 0.044528 0.037040 43(1) 24(1) 1998.273 1959.252 0.069560 0.044539 0.037044 43(1) 25(1) 1993.785 1948.658 0.069579 0.044533 0.037045 43(1) 26(1) 1985.902 1944.612 0.069525 0.044584 0.037044 43(1) 27(1) 1973.257 1933.207 0.069535 0.044578 0.037065 43(1) 28(1) 1935.741 1898.833 0.069545 0.044537 0.037067 43(1) 29(1) 1892.320 1852.611 0.069551 0.044530 0.037024 43(1) 30(1) 1815.373 1783.486 0.069572 0.044544 0.037054 43(1) 31(1) 1763.085 1734.653 0.069553 0.044580 0.037058 43(1) 32(1) 1734.162 1693.518 0.069546 0.044546 0.037040 43(1) 33(1) 1731.302 1695.733 0.069464 0.044625 0.037067 43(1) 34(1) 1691.757 1662.978 0.069518 0.044572 0.037063 43(1) 35(1) 1689.718 1667.268 0.069485 0.044599 0.037044 43(1) 36(1) 1663.410 1634.396 0.069561 0.044521 0.037045 43(1) 37(1) 1640.737 1616.346 0.069572 0.044551 0.037039 43(1) 38(1) 1575.368 1544.869 0.069532 0.044516 0.037038 43(1) 39(1) 1561.435 1532.510 0.069566 0.044490 0.037031 43(1) 40(1) 1557.380 1527.127 0.069531 0.044520 0.037031 43(1) 41(1) 1498.808 1472.494 0.069593 0.044480 0.037007 L 43(1) 42(1) 1452.100 1423.046 0.069571 0.044459 0.036987 44(1) 1(1) 3791.076 3636.972 0.069609 0.044566 0.037072 44(1) 2(1) 3790.046 3630.057 0.069612 0.044568 0.037074 44(1) 3(1) 3788.141 3634.023 0.069620 0.044572 0.037077 44(1) 4(1) 3784.124 3635.013 0.069620 0.044569 0.037078 44(1) 5(1) 3766.010 3613.709 0.069611 0.044580 0.037081 44(1) 6(1) 3760.827 3617.544 0.069609 0.044574 0.037078 44(1) 7(1) 3750.737 3593.306 0.069640 0.044524 0.037051 44(1) 8(1) 3735.272 3581.250 0.069566 0.044600 0.037075 44(1) 9(1) 3729.915 3579.354 0.069625 0.044564 0.037075 44(1) 10(1) 3727.066 3595.034 0.069662 0.044538 0.037060 44(1) 11(1) 3721.883 3576.039 0.069634 0.044570 0.037078 44(1) 12(1) 3719.931 3569.186 0.069630 0.044531 0.037056 44(1) 13(1) 3715.314 3565.213 0.069601 0.044593 0.037083 44(1) 14(1) 2218.133 2165.723 0.069697 0.044566 0.037076 44(1) 15(1) 2214.216 2162.477 0.069637 0.044583 0.037087 44(1) 16(1) 2210.718 2159.697 0.069631 0.044579 0.037097 44(1) 17(1) 2204.578 2155.068 0.069649 0.044593 0.037083 44(1) 18(1) 2164.601 2120.913 0.069629 0.044578 0.037096 44(1) 19(1) 2161.496 2109.520 0.069631 0.044587 0.037084 44(1) 20(1) 2157.943 2114.495 0.069644 0.044576 0.037081 44(1) 21(1) 2125.548 2083.328 0.069531 0.044578 0.037052 44(1) 22(1) 2058.692 2011.814 0.069596 0.044560 0.037075 44(1) 23(1) 2053.042 2010.040 0.069603 0.044555 0.037070 44(1) 24(1) 1995.807 1955.303 0.069600 0.044566 0.037074 44(1) 25(1) 1991.319 1944.783 0.069619 0.044560 0.037075 44(1) 26(1) 1983.436 1941.869 0.069565 0.044612 0.037074 44(1) 27(1) 1970.791 1930.130 0.069574 0.044606 0.037096 44(1) 28(1) 1933.275 1894.985 0.069585 0.044564 0.037098 44(1) 29(1) 1889.853 1849.000 0.069590 0.044557 0.037055 44(1) 30(1) 1812.907 1779.785 0.069611 0.044572 0.037085 44(1) 31(1) 1760.619 1731.634 0.069593 0.044607 0.037089 44(1) 32(1) 1731.696 1690.046 0.069585 0.044573 0.037071 44(1) 33(1) 1728.836 1692.273 0.069504 0.044652 0.037098 44(1) 34(1) 1689.291 1658.644 0.069558 0.044599 0.037094 44(1) 35(1) 1687.251 1661.193 0.069525 0.044627 0.037075 44(1) 36(1) 1660.944 1630.397 0.069601 0.044549 0.037076 44(1) 37(1) 1638.271 1613.301 0.069612 0.044579 0.037069 44(1) 38(1) 1572.902 1541.225 0.069571 0.044544 0.037069 44(1) 39(1) 1558.969 1528.597 0.069606 0.044518 0.037062 44(1) 40(1) 1554.914 1523.985 0.069571 0.044548 0.037061 44(1) 41(1) 1496.342 1469.257 0.069632 0.044507 0.037038 H 44(1) 42(1) 1449.634 1424.434 0.069611 0.044487 0.037018 H 44(1) 43(1) 1417.779 1388.883 0.069545 0.044521 0.037031 45(1) 1(1) 3731.248 3582.993 0.069616 0.044519 0.037046 45(1) 2(1) 3730.218 3577.054 0.069620 0.044520 0.037048 45(1) 3(1) 3728.313 3579.387 0.069627 0.044525 0.037052 45(1) 4(1) 3724.296 3579.780 0.069628 0.044521 0.037053 45(1) 5(1) 3706.182 3558.336 0.069618 0.044533 0.037055 45(1) 6(1) 3700.999 3562.086 0.069616 0.044527 0.037052 45(1) 7(1) 3690.909 3536.270 0.069648 0.044477 0.037025 45(1) 8(1) 3675.444 3528.418 0.069574 0.044552 0.037050 45(1) 9(1) 3670.087 3523.947 0.069633 0.044517 0.037050 45(1) 10(1) 3667.238 3538.604 0.069670 0.044491 0.037035 45(1) 11(1) 3662.055 3520.254 0.069642 0.044523 0.037052 45(1) 12(1) 3660.104 3512.113 0.069638 0.044484 0.037030 45(1) 13(1) 3655.486 3509.566 0.069609 0.044546 0.037057 45(1) 14(1) 2158.305 2109.739 0.069705 0.044519 0.037050 45(1) 15(1) 2154.388 2107.168 0.069645 0.044535 0.037061 45(1) 16(1) 2150.891 2104.104 0.069639 0.044531 0.037071 45(1) 17(1) 2144.750 2100.025 0.069657 0.044546 0.037057 45(1) 18(1) 2104.773 2065.010 0.069636 0.044530 0.037070 45(1) 19(1) 2101.668 2054.520 0.069639 0.044540 0.037058 45(1) 20(1) 2098.116 2060.479 0.069651 0.044529 0.037056 45(1) 21(1) 2065.720 2027.679 0.069539 0.044530 0.037026 45(1) 22(1) 1998.864 1956.863 0.069604 0.044513 0.037050 45(1) 23(1) 1993.214 1954.758 0.069611 0.044508 0.037045 45(1) 24(1) 1935.979 1900.278 0.069607 0.044519 0.037049 45(1) 25(1) 1931.491 1887.321 0.069627 0.044513 0.037050 45(1) 26(1) 1923.608 1887.007 0.069573 0.044564 0.037049 45(1) 27(1) 1910.963 1874.369 0.069582 0.044559 0.037070 45(1) 28(1) 1873.447 1839.839 0.069593 0.044517 0.037072 45(1) 29(1) 1830.025 1792.393 0.069598 0.044510 0.037030 45(1) 30(1) 1753.079 1724.123 0.069619 0.044525 0.037059 45(1) 31(1) 1700.791 1675.514 0.069601 0.044560 0.037063 45(1) 32(1) 1671.868 1634.744 0.069593 0.044526 0.037045 45(1) 33(1) 1669.008 1636.969 0.069512 0.044605 0.037072 45(1) 34(1) 1629.463 1604.662 0.069566 0.044552 0.037068 45(1) 35(1) 1627.424 1607.904 0.069533 0.044579 0.037050 45(1) 36(1) 1601.116 1575.964 0.069608 0.044502 0.037051 45(1) 37(1) 1578.443 1557.570 0.069620 0.044532 0.037044 45(1) 38(1) 1513.074 1486.529 0.069579 0.044497 0.037043 45(1) 39(1) 1499.141 1472.886 0.069614 0.044470 0.037036 45(1) 40(1) 1495.086 1468.392 0.069579 0.044501 0.037036 45(1) 41(1) 1436.514 1411.491 0.069640 0.044460 0.037013 45(1) 42(1) 1389.806 1365.523 0.069619 0.044440 0.036993 45(1) 43(1) 1357.951 1333.895 0.069553 0.044473 0.037005 45(1) 44(1) 1355.485 1332.909 0.069593 0.044501 0.037036 46(1) 1(1) 3677.580 3531.731 0.069622 0.044536 0.037042 46(1) 2(1) 3676.550 3525.332 0.069625 0.044538 0.037044 46(1) 3(1) 3674.645 3528.045 0.069633 0.044542 0.037048 46(1) 4(1) 3670.628 3528.113 0.069633 0.044539 0.037049 46(1) 5(1) 3652.514 3506.983 0.069624 0.044550 0.037051 46(1) 6(1) 3647.331 3510.706 0.069622 0.044544 0.037048 46(1) 7(1) 3637.241 3486.455 0.069653 0.044494 0.037021 46(1) 8(1) 3621.776 3475.367 0.069579 0.044570 0.037046 46(1) 9(1) 3616.419 3472.330 0.069638 0.044534 0.037046 46(1) 10(1) 3613.570 3486.329 0.069675 0.044508 0.037031 46(1) 11(1) 3608.387 3468.667 0.069647 0.044540 0.037048 46(1) 12(1) 3606.436 3462.239 0.069643 0.044501 0.037026 46(1) 13(1) 3601.818 3458.214 0.069614 0.044564 0.037054 46(1) 14(1) 2104.637 2058.750 0.069710 0.044537 0.037046 46(1) 15(1) 2100.720 2055.220 0.069650 0.044553 0.037058 46(1) 16(1) 2097.222 2052.413 0.069644 0.044549 0.037067 46(1) 17(1) 2091.082 2048.462 0.069662 0.044564 0.037054 46(1) 18(1) 2051.105 2013.646 0.069642 0.044548 0.037066 46(1) 19(1) 2048.000 2003.594 0.069644 0.044558 0.037055 46(1) 20(1) 2044.448 2010.004 0.069657 0.044546 0.037052 46(1) 21(1) 2012.052 1976.206 0.069545 0.044548 0.037022 46(1) 22(1) 1945.196 1907.137 0.069609 0.044530 0.037046 46(1) 23(1) 1939.546 1903.282 0.069616 0.044526 0.037041 46(1) 24(1) 1882.311 1848.599 0.069613 0.044536 0.037045 46(1) 25(1) 1877.823 1838.172 0.069632 0.044531 0.037046 46(1) 26(1) 1869.940 1833.829 0.069578 0.044582 0.037045 46(1) 27(1) 1857.295 1823.283 0.069588 0.044576 0.037066 46(1) 28(1) 1819.779 1788.294 0.069598 0.044535 0.037068 46(1) 29(1) 1776.357 1740.319 0.069603 0.044527 0.037026 46(1) 30(1) 1699.411 1672.657 0.069624 0.044542 0.037055 46(1) 31(1) 1647.123 1624.274 0.069606 0.044577 0.037059 46(1) 32(1) 1618.200 1582.886 0.069599 0.044543 0.037041 46(1) 33(1) 1615.340 1585.929 0.069517 0.044623 0.037068 46(1) 34(1) 1575.795 1552.230 0.069571 0.044570 0.037065 46(1) 35(1) 1573.756 1554.001 0.069538 0.044597 0.037046 46(1) 36(1) 1547.448 1524.234 0.069614 0.044519 0.037047 46(1) 37(1) 1524.775 1507.017 0.069625 0.044549 0.037040 46(1) 38(1) 1459.406 1435.277 0.069584 0.044514 0.037039 46(1) 39(1) 1445.473 1420.844 0.069619 0.044488 0.037032 46(1) 40(1) 1441.418 1414.526 0.069584 0.044518 0.037032 46(1) 41(1) 1382.846 1361.270 0.069645 0.044478 0.037009 46(1) 42(1) 1336.138 1315.680 0.069624 0.044457 0.036989 46(1) 43(1) 1304.283 1283.060 0.069558 0.044491 0.037001 46(1) 44(1) 1301.817 1279.702 0.069598 0.044518 0.037032 46(1) 45(1) 1241.989 1223.645 0.069606 0.044471 0.037007 47(1) 1(1) 3581.959 3442.336 0.069642 0.044580 0.037088 47(1) 2(1) 3580.929 3436.313 0.069645 0.044582 0.037090 47(1) 3(1) 3579.024 3438.843 0.069653 0.044587 0.037093 47(1) 4(1) 3575.007 3439.074 0.069653 0.044583 0.037094 47(1) 5(1) 3556.893 3417.521 0.069644 0.044595 0.037096 47(1) 6(1) 3551.711 3421.434 0.069642 0.044589 0.037094 47(1) 7(1) 3541.620 3397.341 0.069673 0.044538 0.037066 47(1) 8(1) 3526.156 3387.983 0.069599 0.044614 0.037091 47(1) 9(1) 3520.799 3383.387 0.069658 0.044579 0.037091 47(1) 10(1) 3517.949 3398.818 0.069695 0.044553 0.037076 47(1) 11(1) 3512.766 3379.419 0.069667 0.044585 0.037094 47(1) 12(1) 3510.815 3373.211 0.069663 0.044545 0.037072 47(1) 13(1) 3506.197 3368.762 0.069634 0.044608 0.037099 47(1) 14(1) 2009.016 1969.858 0.069730 0.044581 0.037092 47(1) 15(1) 2005.099 1967.013 0.069670 0.044597 0.037103 47(1) 16(1) 2001.602 1963.928 0.069664 0.044593 0.037113 47(1) 17(1) 1995.462 1959.594 0.069682 0.044608 0.037099 47(1) 18(1) 1955.485 1924.631 0.069662 0.044592 0.037111 47(1) 19(1) 1952.379 1914.060 0.069664 0.044602 0.037100 47(1) 20(1) 1948.827 1918.943 0.069677 0.044591 0.037097 47(1) 21(1) 1916.431 1886.909 0.069565 0.044592 0.037068 47(1) 22(1) 1849.576 1818.970 0.069629 0.044574 0.037091 47(1) 23(1) 1843.925 1813.291 0.069636 0.044570 0.037086 47(1) 24(1) 1786.690 1759.221 0.069633 0.044581 0.037090 47(1) 25(1) 1782.202 1747.257 0.069652 0.044575 0.037091 47(1) 26(1) 1774.320 1745.983 0.069598 0.044626 0.037090 47(1) 27(1) 1761.674 1734.201 0.069608 0.044620 0.037111 47(1) 28(1) 1724.158 1698.784 0.069618 0.044579 0.037114 47(1) 29(1) 1680.737 1652.727 0.069623 0.044572 0.037071 47(1) 30(1) 1603.790 1583.398 0.069644 0.044586 0.037101 47(1) 31(1) 1551.502 1534.675 0.069626 0.044622 0.037105 47(1) 32(1) 1522.579 1492.601 0.069619 0.044588 0.037087 47(1) 33(1) 1519.720 1496.262 0.069537 0.044667 0.037114 47(1) 34(1) 1480.175 1462.539 0.069591 0.044614 0.037110 47(1) 35(1) 1478.135 1465.128 0.069558 0.044641 0.037091 47(1) 36(1) 1451.827 1434.320 0.069634 0.044563 0.037092 47(1) 37(1) 1429.154 1415.845 0.069645 0.044593 0.037085 47(1) 38(1) 1363.785 1344.866 0.069604 0.044558 0.037085 47(1) 39(1) 1349.852 1332.217 0.069639 0.044532 0.037078 47(1) 40(1) 1345.797 1327.420 0.069604 0.044563 0.037077 47(1) 41(1) 1287.225 1274.831 0.069665 0.044522 0.037054 47(1) 42(1) 1240.518 1226.363 0.069644 0.044501 0.037034 47(1) 43(1) 1208.662 1194.351 0.069578 0.044535 0.037047 47(1) 44(1) 1206.196 1191.154 0.069618 0.044563 0.037077 47(1) 45(1) 1146.368 1135.130 0.069626 0.044515 0.037052 47(1) 46(1) 1092.700 1084.002 0.069631 0.044533 0.037048 48(1) 1(1) 3485.121 3344.687 0.069647 0.044549 0.037075 48(1) 2(1) 3484.091 3338.658 0.069650 0.044550 0.037077 48(1) 3(1) 3482.186 3341.032 0.069658 0.044555 0.037081 48(1) 4(1) 3478.169 3341.072 0.069659 0.044551 0.037082 48(1) 5(1) 3460.055 3320.140 0.069649 0.044563 0.037084 48(1) 6(1) 3454.873 3323.927 0.069647 0.044557 0.037081 48(1) 7(1) 3444.782 3299.455 0.069678 0.044506 0.037054 48(1) 8(1) 3429.318 3289.986 0.069604 0.044582 0.037078 48(1) 9(1) 3423.961 3285.413 0.069663 0.044547 0.037079 48(1) 10(1) 3421.111 3300.775 0.069701 0.044521 0.037064 48(1) 11(1) 3415.928 3281.959 0.069672 0.044553 0.037081 48(1) 12(1) 3413.977 3275.267 0.069669 0.044513 0.037059 48(1) 13(1) 3409.359 3271.227 0.069640 0.044576 0.037086 48(1) 14(1) 1912.178 1871.901 0.069735 0.044549 0.037079 48(1) 15(1) 1908.261 1868.492 0.069675 0.044565 0.037090 48(1) 16(1) 1904.764 1865.846 0.069669 0.044561 0.037100 48(1) 17(1) 1898.624 1861.561 0.069687 0.044576 0.037086 48(1) 18(1) 1858.647 1827.011 0.069667 0.044560 0.037099 48(1) 19(1) 1855.541 1815.412 0.069669 0.044570 0.037087 48(1) 20(1) 1851.989 1821.127 0.069682 0.044559 0.037085 48(1) 21(1) 1819.593 1789.065 0.069570 0.044560 0.037055 48(1) 22(1) 1752.738 1719.851 0.069634 0.044543 0.037078 48(1) 23(1) 1747.087 1715.899 0.069641 0.044538 0.037074 48(1) 24(1) 1689.852 1661.686 0.069638 0.044549 0.037078 48(1) 25(1) 1685.364 1651.091 0.069657 0.044543 0.037079 48(1) 26(1) 1677.482 1648.350 0.069603 0.044594 0.037078 48(1) 27(1) 1664.836 1636.425 0.069613 0.044589 0.037099 48(1) 28(1) 1627.320 1601.131 0.069623 0.044547 0.037101 48(1) 29(1) 1583.899 1554.503 0.069629 0.044540 0.037059 48(1) 30(1) 1506.952 1485.048 0.069650 0.044555 0.037088 48(1) 31(1) 1454.664 1437.271 0.069631 0.044590 0.037092 48(1) 32(1) 1425.741 1395.385 0.069624 0.044556 0.037074 48(1) 33(1) 1422.882 1398.373 0.069542 0.044635 0.037101 48(1) 34(1) 1383.337 1364.975 0.069597 0.044582 0.037097 48(1) 35(1) 1381.297 1366.719 0.069563 0.044609 0.037079 48(1) 36(1) 1354.989 1336.616 0.069639 0.044531 0.037079 48(1) 37(1) 1332.316 1318.453 0.069650 0.044561 0.037073 48(1) 38(1) 1266.947 1247.103 0.069610 0.044526 0.037072 48(1) 39(1) 1253.014 1235.105 0.069644 0.044500 0.037065 48(1) 40(1) 1248.959 1230.061 0.069609 0.044531 0.037065 48(1) 41(1) 1190.387 1175.038 0.069671 0.044490 0.037041 48(1) 42(1) 1143.680 1128.518 0.069649 0.044470 0.037021 48(1) 43(1) 1111.824 1096.136 0.069584 0.044503 0.037034 48(1) 44(1) 1109.358 1093.584 0.069623 0.044531 0.037065 48(1) 45(1) 1049.530 1036.670 0.069631 0.044484 0.037039 48(1) 46(1) 995.862 985.534 0.069636 0.044501 0.037035 48(1) 47(1) 900.241 896.925 0.069656 0.044545 0.037081 49(1) 1(1) 3413.542 3268.185 0.069685 0.044594 0.037091 49(1) 2(1) 3412.512 3262.162 0.069688 0.044596 0.037093 49(1) 3(1) 3410.607 3264.503 0.069696 0.044601 0.037097 49(1) 4(1) 3406.590 3264.597 0.069697 0.044597 0.037098 49(1) 5(1) 3388.476 3243.796 0.069687 0.044609 0.037100 49(1) 6(1) 3383.293 3247.593 0.069685 0.044603 0.037097 49(1) 7(1) 3373.203 3223.187 0.069716 0.044552 0.037070 49(1) 8(1) 3357.739 3213.781 0.069642 0.044628 0.037095 49(1) 9(1) 3352.381 3208.922 0.069701 0.044592 0.037095 49(1) 10(1) 3349.532 3224.762 0.069739 0.044566 0.037080 49(1) 11(1) 3344.349 3205.687 0.069710 0.044599 0.037097 49(1) 12(1) 3342.398 3198.962 0.069707 0.044559 0.037075 49(1) 13(1) 3337.780 3194.913 0.069678 0.044622 0.037102 49(1) 14(1) 1840.599 1795.754 0.069774 0.044595 0.037095 49(1) 15(1) 1836.682 1792.496 0.069714 0.044611 0.037106 49(1) 16(1) 1833.185 1789.506 0.069707 0.044607 0.037116 49(1) 17(1) 1827.044 1785.158 0.069725 0.044622 0.037102 49(1) 18(1) 1787.068 1750.489 0.069705 0.044606 0.037115 49(1) 19(1) 1783.962 1739.675 0.069707 0.044616 0.037103 49(1) 20(1) 1780.410 1744.634 0.069720 0.044604 0.037101 49(1) 21(1) 1748.014 1712.892 0.069608 0.044606 0.037071 49(1) 22(1) 1681.158 1643.619 0.069672 0.044588 0.037095 49(1) 23(1) 1675.508 1639.587 0.069679 0.044584 0.037090 49(1) 24(1) 1618.273 1585.235 0.069676 0.044595 0.037094 49(1) 25(1) 1613.785 1574.792 0.069695 0.044589 0.037095 49(1) 26(1) 1605.902 1569.518 0.069641 0.044640 0.037094 49(1) 27(1) 1593.257 1559.712 0.069651 0.044634 0.037115 49(1) 28(1) 1555.741 1524.890 0.069661 0.044593 0.037117 49(1) 29(1) 1512.320 1478.807 0.069667 0.044586 0.037075 49(1) 30(1) 1435.373 1409.615 0.069688 0.044600 0.037104 49(1) 31(1) 1383.085 1360.634 0.069669 0.044636 0.037108 49(1) 32(1) 1354.162 1319.835 0.069662 0.044602 0.037090 H 49(1) 33(1) 1351.302 1321.258 0.069581 0.044681 0.037117 49(1) 34(1) 1311.757 1289.227 0.069635 0.044628 0.037113 49(1) 35(1) 1309.718 1292.683 0.069602 0.044655 0.037095 49(1) 36(1) 1283.410 1260.844 0.069677 0.044577 0.037096 49(1) 37(1) 1260.737 1242.012 0.069689 0.044607 0.037089 49(1) 38(1) 1195.368 1170.908 0.069648 0.044572 0.037088 49(1) 39(1) 1181.435 1158.897 0.069682 0.044546 0.037081 49(1) 40(1) 1177.380 1153.703 0.069648 0.044576 0.037081 49(1) 41(1) 1118.808 1098.370 0.069709 0.044536 0.037058 49(1) 42(1) 1072.101 1052.149 0.069687 0.044515 0.037038 49(1) 43(1) 1040.245 1019.881 0.069622 0.044549 0.037050 49(1) 44(1) 1037.779 1016.226 0.069661 0.044577 0.037081 49(1) 45(1) 977.951 959.915 0.069669 0.044529 0.037055 49(1) 46(1) 924.283 909.784 0.069675 0.044547 0.037051 49(1) 47(1) 828.662 820.606 0.069695 0.044591 0.037097 49(1) 48(1) 731.824 724.776 0.069700 0.044559 0.037084 50(1) 1(1) 3366.963 3221.514 0.069533 0.044649 0.037098 50(1) 2(1) 3365.934 3215.004 0.069537 0.044651 0.037100 50(1) 3(1) 3364.028 3217.721 0.069544 0.044655 0.037104 50(1) 4(1) 3360.011 3218.159 0.069545 0.044652 0.037105 50(1) 5(1) 3341.898 3197.067 0.069535 0.044663 0.037107 50(1) 6(1) 3336.715 3200.739 0.069533 0.044657 0.037104 50(1) 7(1) 3326.624 3176.568 0.069565 0.044607 0.037077 50(1) 8(1) 3311.160 3166.914 0.069491 0.044683 0.037101 50(1) 9(1) 3305.803 3162.421 0.069550 0.044647 0.037102 50(1) 10(1) 3302.953 3178.259 0.069587 0.044621 0.037087 50(1) 11(1) 3297.770 3159.091 0.069559 0.044653 0.037104 50(1) 12(1) 3295.819 3152.477 0.069555 0.044614 0.037082 50(1) 13(1) 3291.201 3148.416 0.069526 0.044677 0.037109 50(1) 14(1) 1794.020 1748.646 0.069622 0.044650 0.037102 50(1) 15(1) 1790.103 1745.354 0.069562 0.044666 0.037113 50(1) 16(1) 1786.606 1742.719 0.069556 0.044662 0.037123 50(1) 17(1) 1780.466 1738.243 0.069574 0.044677 0.037109 50(1) 18(1) 1740.489 1703.801 0.069553 0.044661 0.037122 50(1) 19(1) 1737.383 1692.623 0.069556 0.044671 0.037110 50(1) 20(1) 1733.831 1697.721 0.069568 0.044659 0.037108 50(1) 21(1) 1701.435 1666.159 0.069456 0.044661 0.037078 50(1) 22(1) 1634.580 1596.909 0.069521 0.044643 0.037101 50(1) 23(1) 1628.929 1593.491 0.069527 0.044638 0.037097 50(1) 24(1) 1571.694 1538.415 0.069524 0.044649 0.037101 50(1) 25(1) 1567.206 1527.946 0.069544 0.044644 0.037102 50(1) 26(1) 1559.324 1525.293 0.069490 0.044695 0.037101 50(1) 27(1) 1546.678 1512.344 0.069499 0.044689 0.037122 50(1) 28(1) 1509.162 1477.878 0.069510 0.044647 0.037124 50(1) 29(1) 1465.741 1432.503 0.069515 0.044640 0.037081 50(1) 30(1) 1388.794 1363.322 0.069536 0.044655 0.037111 50(1) 31(1) 1336.506 1313.330 0.069518 0.044690 0.037115 50(1) 32(1) 1307.583 1272.180 0.069510 0.044656 0.037097 50(1) 33(1) 1304.724 1275.347 0.069429 0.044736 0.037124 50(1) 34(1) 1265.179 1240.797 0.069483 0.044683 0.037120 50(1) 35(1) 1263.139 1244.533 0.069450 0.044710 0.037102 50(1) 36(1) 1236.831 1213.902 0.069525 0.044632 0.037102 50(1) 37(1) 1214.158 1195.056 0.069537 0.044662 0.037096 50(1) 38(1) 1148.789 1123.730 0.069496 0.044627 0.037095 50(1) 39(1) 1134.857 1111.539 0.069531 0.044601 0.037088 50(1) 40(1) 1130.801 1106.423 0.069496 0.044631 0.037088 50(1) 41(1) 1072.230 1051.636 0.069557 0.044591 0.037064 50(1) 42(1) 1025.522 1006.223 0.069536 0.044570 0.037044 50(1) 43(1) 993.666 973.760 0.069470 0.044604 0.037057 50(1) 44(1) 991.200 969.683 0.069510 0.044631 0.037088 50(1) 45(1) 931.372 913.715 0.069518 0.044584 0.037062 50(1) 46(1) 877.704 862.932 0.069523 0.044601 0.037058 50(1) 47(1) 782.083 774.670 0.069543 0.044646 0.037104 50(1) 48(1) 685.245 675.482 0.069548 0.044614 0.037091 50(1) 49(1) 613.666 598.097 0.069586 0.044660 0.037107 51(1) 1(1) 3347.541 3199.491 0.069616 0.044563 0.037076 51(1) 2(1) 3346.511 3193.625 0.069619 0.044564 0.037078 51(1) 3(1) 3344.605 3196.080 0.069627 0.044569 0.037081 51(1) 4(1) 3340.588 3196.361 0.069628 0.044565 0.037082 51(1) 5(1) 3322.475 3175.535 0.069618 0.044577 0.037084 51(1) 6(1) 3317.292 3179.062 0.069616 0.044571 0.037082 51(1) 7(1) 3307.201 3154.785 0.069648 0.044521 0.037054 51(1) 8(1) 3291.737 3145.293 0.069573 0.044596 0.037079 51(1) 9(1) 3286.380 3140.645 0.069633 0.044561 0.037079 51(1) 10(1) 3283.531 3156.391 0.069670 0.044535 0.037064 51(1) 11(1) 3278.348 3137.523 0.069642 0.044567 0.037082 51(1) 12(1) 3276.396 3130.691 0.069638 0.044528 0.037060 51(1) 13(1) 3271.779 3127.078 0.069609 0.044590 0.037087 51(1) 14(1) 1774.598 1726.748 0.069705 0.044563 0.037080 51(1) 15(1) 1770.680 1724.134 0.069645 0.044579 0.037091 51(1) 16(1) 1767.183 1721.066 0.069639 0.044575 0.037101 51(1) 17(1) 1761.043 1716.590 0.069656 0.044590 0.037087 51(1) 18(1) 1721.066 1682.126 0.069636 0.044575 0.037099 51(1) 19(1) 1717.960 1672.128 0.069639 0.044584 0.037088 51(1) 20(1) 1714.408 1676.016 0.069651 0.044573 0.037085 51(1) 21(1) 1682.012 1644.367 0.069539 0.044574 0.037056 51(1) 22(1) 1615.157 1574.796 0.069604 0.044557 0.037079 51(1) 23(1) 1609.506 1571.380 0.069610 0.044552 0.037074 51(1) 24(1) 1552.271 1516.459 0.069607 0.044563 0.037078 51(1) 25(1) 1547.783 1505.849 0.069627 0.044557 0.037079 51(1) 26(1) 1539.901 1503.096 0.069573 0.044608 0.037078 51(1) 27(1) 1527.255 1490.586 0.069582 0.044603 0.037099 51(1) 28(1) 1489.739 1455.499 0.069592 0.044561 0.037102 51(1) 29(1) 1446.318 1409.146 0.069598 0.044554 0.037059 51(1) 30(1) 1369.372 1342.060 0.069619 0.044569 0.037089 51(1) 31(1) 1317.084 1292.219 0.069601 0.044604 0.037092 51(1) 32(1) 1288.160 1250.902 0.069593 0.044570 0.037075 51(1) 33(1) 1285.301 1253.871 0.069512 0.044649 0.037102 51(1) 34(1) 1245.756 1219.814 0.069566 0.044596 0.037098 51(1) 35(1) 1243.716 1224.754 0.069533 0.044623 0.037079 51(1) 36(1) 1217.409 1192.474 0.069608 0.044546 0.037080 51(1) 37(1) 1194.736 1173.340 0.069620 0.044576 0.037073 51(1) 38(1) 1129.366 1101.939 0.069579 0.044541 0.037073 51(1) 39(1) 1115.434 1089.210 0.069614 0.044514 0.037066 51(1) 40(1) 1111.379 1084.833 0.069579 0.044545 0.037065 51(1) 41(1) 1052.807 1029.668 0.069640 0.044504 0.037042 51(1) 42(1) 1006.099 983.927 0.069618 0.044484 0.037022 51(1) 43(1) 974.243 949.136 0.069553 0.044517 0.037035 51(1) 44(1) 971.777 947.398 0.069593 0.044545 0.037065 51(1) 45(1) 911.949 891.694 0.069600 0.044498 0.037040 51(1) 46(1) 858.281 841.405 0.069606 0.044515 0.037036 51(1) 47(1) 762.661 753.844 0.069626 0.044559 0.037081 51(1) 48(1) 665.823 654.352 0.069631 0.044528 0.037069 51(1) 49(1) 594.243 577.006 0.069669 0.044573 0.037085 51(1) 50(1) 547.665 528.011 0.069517 0.044628 0.037092 52(1) 1(1) 3335.117 3186.079 0.069754 0.044523 0.037074 52(1) 2(1) 3334.087 3179.076 0.069757 0.044524 0.037076 52(1) 3(1) 3332.182 3182.013 0.069765 0.044529 0.037080 52(1) 4(1) 3328.165 3182.489 0.069765 0.044525 0.037081 52(1) 5(1) 3310.051 3161.498 0.069756 0.044537 0.037083 52(1) 6(1) 3304.868 3165.325 0.069754 0.044531 0.037080 52(1) 7(1) 3294.778 3140.990 0.069785 0.044480 0.037053 52(1) 8(1) 3279.314 3132.160 0.069711 0.044556 0.037078 52(1) 9(1) 3273.956 3126.788 0.069770 0.044521 0.037078 52(1) 10(1) 3271.107 3142.797 0.069807 0.044495 0.037063 52(1) 11(1) 3265.924 3123.437 0.069779 0.044527 0.037080 52(1) 12(1) 3263.973 3116.863 0.069775 0.044487 0.037058 52(1) 13(1) 3259.355 3112.843 0.069746 0.044550 0.037085 52(1) 14(1) 1762.174 1712.880 0.069842 0.044523 0.037078 52(1) 15(1) 1758.257 1710.255 0.069782 0.044539 0.037089 52(1) 16(1) 1754.760 1707.297 0.069776 0.044535 0.037099 52(1) 17(1) 1748.620 1702.927 0.069794 0.044550 0.037085 52(1) 18(1) 1708.643 1668.323 0.069774 0.044534 0.037098 52(1) 19(1) 1705.537 1656.560 0.069776 0.044544 0.037086 52(1) 20(1) 1701.985 1662.746 0.069789 0.044533 0.037084 52(1) 21(1) 1669.589 1630.400 0.069676 0.044534 0.037054 52(1) 22(1) 1602.733 1561.241 0.069741 0.044517 0.037077 52(1) 23(1) 1597.083 1557.629 0.069748 0.044512 0.037073 52(1) 24(1) 1539.848 1503.153 0.069745 0.044523 0.037077 52(1) 25(1) 1535.360 1492.522 0.069764 0.044517 0.037078 52(1) 26(1) 1527.477 1489.774 0.069710 0.044568 0.037077 52(1) 27(1) 1514.832 1477.456 0.069719 0.044562 0.037098 52(1) 28(1) 1477.316 1442.600 0.069730 0.044521 0.037100 52(1) 29(1) 1433.895 1396.132 0.069735 0.044514 0.037058 52(1) 30(1) 1356.948 1328.126 0.069756 0.044529 0.037087 52(1) 31(1) 1304.660 1278.556 0.069738 0.044564 0.037091 52(1) 32(1) 1275.737 1237.022 0.069730 0.044530 0.037073 52(1) 33(1) 1272.877 1239.467 0.069649 0.044609 0.037100 52(1) 34(1) 1233.332 1206.057 0.069703 0.044556 0.037096 52(1) 35(1) 1231.293 1208.810 0.069670 0.044583 0.037078 52(1) 36(1) 1204.985 1177.868 0.069746 0.044505 0.037078 H 52(1) 37(1) 1182.312 1160.940 0.069757 0.044535 0.037072 52(1) 38(1) 1116.943 1088.533 0.069716 0.044500 0.037071 52(1) 39(1) 1103.010 1076.007 0.069751 0.044474 0.037064 52(1) 40(1) 1098.955 1071.168 0.069716 0.044505 0.037064 52(1) 41(1) 1040.383 1015.892 0.069777 0.044464 0.037040 52(1) 42(1) 993.676 969.646 0.069756 0.044444 0.037021 52(1) 43(1) 961.820 937.733 0.069690 0.044477 0.037033 52(1) 44(1) 959.354 934.104 0.069730 0.044505 0.037064 52(1) 45(1) 899.526 878.429 0.069738 0.044458 0.037038 52(1) 46(1) 845.858 827.612 0.069743 0.044475 0.037034 52(1) 47(1) 750.237 739.211 0.069763 0.044519 0.037080 52(1) 48(1) 653.399 640.508 0.069768 0.044488 0.037067 52(1) 49(1) 581.820 563.182 0.069806 0.044533 0.037083 52(1) 50(1) 535.241 516.170 0.069655 0.044588 0.037090 52(1) 51(1) 515.818 493.601 0.069738 0.044502 0.037068 53(1) 1(1) 3291.545 3138.501 0.069620 0.044601 0.037092 53(1) 2(1) 3290.515 3132.085 0.069623 0.044603 0.037095 53(1) 3(1) 3288.610 3134.780 0.069631 0.044608 0.037098 53(1) 4(1) 3284.593 3135.361 0.069631 0.044604 0.037099 53(1) 5(1) 3266.479 3113.909 0.069622 0.044615 0.037101 53(1) 6(1) 3261.296 3117.723 0.069620 0.044609 0.037098 53(1) 7(1) 3251.206 3094.022 0.069651 0.044559 0.037071 53(1) 8(1) 3235.741 3083.953 0.069577 0.044635 0.037096 53(1) 9(1) 3230.384 3079.354 0.069636 0.044599 0.037096 53(1) 10(1) 3227.535 3095.015 0.069673 0.044573 0.037081 53(1) 11(1) 3222.352 3075.798 0.069645 0.044606 0.037098 53(1) 12(1) 3220.400 3070.066 0.069641 0.044566 0.037076 53(1) 13(1) 3215.783 3065.027 0.069612 0.044629 0.037104 53(1) 14(1) 1718.602 1664.915 0.069708 0.044602 0.037096 53(1) 15(1) 1714.685 1662.439 0.069648 0.044618 0.037108 53(1) 16(1) 1711.187 1659.614 0.069642 0.044614 0.037117 53(1) 17(1) 1705.047 1656.003 0.069660 0.044629 0.037104 53(1) 18(1) 1665.070 1620.831 0.069640 0.044613 0.037116 53(1) 19(1) 1661.965 1609.874 0.069642 0.044623 0.037105 53(1) 20(1) 1658.412 1615.255 0.069655 0.044611 0.037102 53(1) 21(1) 1626.017 1583.294 0.069542 0.044613 0.037072 53(1) 22(1) 1559.161 1513.937 0.069607 0.044595 0.037096 53(1) 23(1) 1553.511 1510.036 0.069614 0.044591 0.037091 53(1) 24(1) 1496.276 1455.314 0.069611 0.044601 0.037095 53(1) 25(1) 1491.787 1445.022 0.069630 0.044596 0.037096 53(1) 26(1) 1483.905 1440.514 0.069576 0.044647 0.037095 53(1) 27(1) 1471.260 1429.415 0.069585 0.044641 0.037116 53(1) 28(1) 1433.744 1395.257 0.069596 0.044600 0.037118 53(1) 29(1) 1390.322 1349.214 0.069601 0.044592 0.037076 53(1) 30(1) 1313.376 1280.041 0.069622 0.044607 0.037106 53(1) 31(1) 1261.088 1230.633 0.069604 0.044643 0.037109 53(1) 32(1) 1232.164 1189.730 0.069596 0.044608 0.037091 53(1) 33(1) 1229.305 1192.153 0.069515 0.044688 0.037118 53(1) 34(1) 1189.760 1158.489 0.069569 0.044635 0.037115 53(1) 35(1) 1187.720 1162.744 0.069536 0.044662 0.037096 53(1) 36(1) 1161.413 1130.997 0.069612 0.044584 0.037097 53(1) 37(1) 1138.740 1112.606 0.069623 0.044614 0.037090 53(1) 38(1) 1073.370 1041.074 0.069582 0.044579 0.037089 53(1) 39(1) 1059.438 1028.536 0.069617 0.044553 0.037082 53(1) 40(1) 1055.383 1024.154 0.069582 0.044583 0.037082 53(1) 41(1) 996.811 968.865 0.069643 0.044543 0.037059 53(1) 42(1) 950.103 922.543 0.069622 0.044522 0.037039 53(1) 43(1) 918.248 890.166 0.069556 0.044556 0.037051 53(1) 44(1) 915.781 886.848 0.069596 0.044583 0.037082 53(1) 45(1) 855.954 831.002 0.069604 0.044536 0.037057 53(1) 46(1) 802.286 779.642 0.069609 0.044554 0.037053 53(1) 47(1) 706.665 691.113 0.069629 0.044598 0.037098 53(1) 48(1) 609.827 592.718 0.069634 0.044566 0.037085 53(1) 49(1) 538.248 515.929 0.069672 0.044612 0.037102 53(1) 50(1) 491.669 466.942 0.069521 0.044666 0.037108 53(1) 51(1) 472.246 444.649 0.069604 0.044580 0.037086 53(1) 52(1) 459.823 432.081 0.069741 0.044540 0.037084 54(1) 1(1) 3231.580 3098.791 0.069735 0.044547 0.037060 54(1) 2(1) 3230.550 3092.614 0.069739 0.044548 0.037063 54(1) 3(1) 3228.645 3095.106 0.069746 0.044553 0.037066 54(1) 4(1) 3224.628 3095.067 0.069747 0.044549 0.037067 54(1) 5(1) 3206.514 3074.012 0.069737 0.044561 0.037069 54(1) 6(1) 3201.331 3077.873 0.069735 0.044555 0.037067 54(1) 7(1) 3191.241 3053.173 0.069767 0.044505 0.037039 54(1) 8(1) 3175.776 3044.072 0.069693 0.044580 0.037064 54(1) 9(1) 3170.419 3039.680 0.069752 0.044545 0.037064 54(1) 10(1) 3167.570 3058.907 0.069789 0.044519 0.037049 54(1) 11(1) 3162.387 3036.354 0.069761 0.044551 0.037066 54(1) 12(1) 3160.435 3029.149 0.069757 0.044512 0.037045 54(1) 13(1) 3155.818 3025.020 0.069728 0.044574 0.037072 54(1) 14(1) 1658.637 1626.524 0.069824 0.044547 0.037065 54(1) 15(1) 1654.720 1622.723 0.069764 0.044563 0.037076 54(1) 16(1) 1651.222 1620.243 0.069758 0.044559 0.037086 54(1) 17(1) 1645.082 1615.343 0.069776 0.044574 0.037072 54(1) 18(1) 1605.105 1581.809 0.069755 0.044559 0.037084 54(1) 19(1) 1602.000 1569.928 0.069758 0.044568 0.037073 54(1) 20(1) 1598.447 1575.778 0.069770 0.044557 0.037070 54(1) 21(1) 1566.052 1543.808 0.069658 0.044558 0.037041 54(1) 22(1) 1499.196 1473.955 0.069723 0.044541 0.037064 54(1) 23(1) 1493.546 1469.648 0.069729 0.044536 0.037059 54(1) 24(1) 1436.311 1415.916 0.069726 0.044547 0.037063 54(1) 25(1) 1431.823 1405.059 0.069746 0.044541 0.037064 54(1) 26(1) 1423.940 1402.031 0.069692 0.044593 0.037063 54(1) 27(1) 1411.295 1390.766 0.069701 0.044587 0.037084 54(1) 28(1) 1373.779 1355.410 0.069712 0.044545 0.037086 54(1) 29(1) 1330.357 1309.205 0.069717 0.044538 0.037044 54(1) 30(1) 1253.411 1240.793 0.069738 0.044553 0.037074 54(1) 31(1) 1201.123 1190.956 0.069720 0.044588 0.037077 54(1) 32(1) 1172.200 1149.798 0.069712 0.044554 0.037059 54(1) 33(1) 1169.340 1153.020 0.069631 0.044633 0.037087 54(1) 34(1) 1129.795 1119.434 0.069685 0.044580 0.037083 54(1) 35(1) 1127.755 1121.664 0.069652 0.044607 0.037064 54(1) 36(1) 1101.448 1089.959 0.069727 0.044530 0.037065 54(1) 37(1) 1078.775 1072.116 0.069739 0.044560 0.037058 54(1) 38(1) 1013.406 1000.816 0.069698 0.044525 0.037057 54(1) 39(1) 999.473 988.884 0.069733 0.044498 0.037051 54(1) 40(1) 995.418 983.979 0.069698 0.044529 0.037050 54(1) 41(1) 936.846 928.420 0.069759 0.044488 0.037027 54(1) 42(1) 890.138 882.629 0.069738 0.044468 0.037007 54(1) 43(1) 858.283 849.901 0.069672 0.044501 0.037020 54(1) 44(1) 855.817 846.657 0.069712 0.044529 0.037050 54(1) 45(1) 795.989 791.622 0.069720 0.044482 0.037025 54(1) 46(1) 742.321 740.329 0.069725 0.044499 0.037021 54(1) 47(1) 646.700 650.884 0.069745 0.044544 0.037066 54(1) 48(1) 549.862 552.566 0.069750 0.044512 0.037054 54(1) 49(1) 478.283 476.579 0.069788 0.044557 0.037070 54(1) 50(1) 431.704 429.670 0.069637 0.044612 0.037077 54(1) 51(1) 412.281 406.607 0.069719 0.044526 0.037054 54(1) 52(1) 399.858 394.994 0.069857 0.044486 0.037053 54(1) 53(1) 356.285 344.358 0.069723 0.044564 0.037071 55(1) 1(1) 3227.040 3069.314 0.069668 0.044612 0.037088 55(1) 2(1) 3226.010 3061.254 0.069671 0.044614 0.037090 55(1) 3(1) 3224.104 3064.919 0.069679 0.044618 0.037093 55(1) 4(1) 3220.087 3065.937 0.069680 0.044615 0.037094 55(1) 5(1) 3201.974 3044.702 0.069670 0.044626 0.037097 55(1) 6(1) 3196.791 3048.671 0.069668 0.044620 0.037094 55(1) 7(1) 3186.700 3024.328 0.069699 0.044570 0.037066 55(1) 8(1) 3171.236 3014.161 0.069625 0.044646 0.037091 55(1) 9(1) 3165.879 3010.081 0.069684 0.044610 0.037091 55(1) 10(1) 3163.030 3025.692 0.069722 0.044584 0.037076 55(1) 11(1) 3157.847 3006.718 0.069693 0.044616 0.037094 55(1) 12(1) 3155.895 3000.322 0.069690 0.044577 0.037072 55(1) 13(1) 3151.278 2995.748 0.069661 0.044640 0.037099 55(1) 14(1) 1654.097 1596.228 0.069756 0.044613 0.037092 55(1) 15(1) 1650.179 1593.815 0.069696 0.044629 0.037103 55(1) 16(1) 1646.682 1591.086 0.069690 0.044625 0.037113 55(1) 17(1) 1640.542 1586.870 0.069708 0.044640 0.037099 55(1) 18(1) 1600.565 1552.473 0.069688 0.044624 0.037112 55(1) 19(1) 1597.459 1538.949 0.069690 0.044634 0.037100 55(1) 20(1) 1593.907 1546.949 0.069703 0.044622 0.037097 55(1) 21(1) 1561.511 1513.640 0.069591 0.044624 0.037068 55(1) 22(1) 1494.656 1445.176 0.069655 0.044606 0.037091 55(1) 23(1) 1489.005 1441.109 0.069662 0.044601 0.037086 55(1) 24(1) 1431.770 1387.166 0.069659 0.044612 0.037090 55(1) 25(1) 1427.282 1376.308 0.069678 0.044607 0.037091 55(1) 26(1) 1419.400 1372.810 0.069624 0.044658 0.037090 55(1) 27(1) 1406.754 1361.123 0.069634 0.044652 0.037111 55(1) 28(1) 1369.238 1326.586 0.069644 0.044610 0.037114 55(1) 29(1) 1325.817 1280.318 0.069650 0.044603 0.037071 55(1) 30(1) 1248.871 1211.138 0.069671 0.044618 0.037101 55(1) 31(1) 1196.583 1161.773 0.069652 0.044653 0.037105 55(1) 32(1) 1167.659 1120.776 0.069645 0.044619 0.037087 55(1) 33(1) 1164.800 1122.486 0.069563 0.044699 0.037114 55(1) 34(1) 1125.255 1089.366 0.069618 0.044646 0.037110 55(1) 35(1) 1123.215 1092.306 0.069584 0.044673 0.037091 55(1) 36(1) 1096.908 1061.755 0.069660 0.044595 0.037092 55(1) 37(1) 1074.235 1043.613 0.069671 0.044625 0.037085 55(1) 38(1) 1008.865 972.217 0.069631 0.044590 0.037085 55(1) 39(1) 994.933 959.737 0.069665 0.044564 0.037078 55(1) 40(1) 990.878 954.306 0.069630 0.044594 0.037077 55(1) 41(1) 932.306 899.297 0.069692 0.044554 0.037054 55(1) 42(1) 885.598 853.259 0.069670 0.044533 0.037034 55(1) 43(1) 853.742 821.854 0.069605 0.044567 0.037047 55(1) 44(1) 851.276 817.056 0.069644 0.044594 0.037077 55(1) 45(1) 791.448 762.335 0.069652 0.044547 0.037052 55(1) 46(1) 737.780 710.075 0.069657 0.044564 0.037048 55(1) 47(1) 642.160 621.760 0.069677 0.044609 0.037093 55(1) 48(1) 545.322 523.529 0.069683 0.044577 0.037081 55(1) 49(1) 473.742 446.902 0.069721 0.044623 0.037097 55(1) 50(1) 427.164 398.728 0.069569 0.044677 0.037104 55(1) 51(1) 407.741 377.860 0.069652 0.044591 0.037081 55(1) 52(1) 395.317 360.982 0.069789 0.044551 0.037080 55(1) 53(1) 351.745 315.373 0.069655 0.044630 0.037098 55(1) 54(1) 291.780 277.055 0.069771 0.044575 0.037066 56(1) 1(1) 3152.874 2987.950 0.069659 0.044579 0.037116 56(1) 2(1) 3151.844 2981.687 0.069662 0.044580 0.037118 56(1) 3(1) 3149.939 2983.342 0.069670 0.044585 0.037122 56(1) 4(1) 3145.922 2984.132 0.069670 0.044581 0.037123 56(1) 5(1) 3127.808 2963.448 0.069661 0.044593 0.037125 56(1) 6(1) 3122.626 2967.387 0.069659 0.044587 0.037122 56(1) 7(1) 3112.535 2943.009 0.069690 0.044537 0.037095 56(1) 8(1) 3097.071 2933.406 0.069616 0.044612 0.037119 56(1) 9(1) 3091.714 2928.571 0.069675 0.044577 0.037120 56(1) 10(1) 3088.864 2945.245 0.069712 0.044551 0.037105 56(1) 11(1) 3083.681 2925.386 0.069684 0.044583 0.037122 56(1) 12(1) 3081.730 2919.115 0.069680 0.044544 0.037100 56(1) 13(1) 3077.112 2914.236 0.069651 0.044606 0.037127 56(1) 14(1) 1579.931 1516.570 0.069747 0.044579 0.037120 56(1) 15(1) 1576.014 1512.290 0.069687 0.044595 0.037131 56(1) 16(1) 1572.517 1509.775 0.069681 0.044591 0.037141 56(1) 17(1) 1566.377 1505.615 0.069699 0.044606 0.037127 56(1) 18(1) 1526.400 1471.630 0.069679 0.044591 0.037140 56(1) 19(1) 1523.294 1459.093 0.069681 0.044600 0.037128 56(1) 20(1) 1519.742 1466.753 0.069694 0.044589 0.037126 56(1) 21(1) 1487.346 1432.667 0.069581 0.044590 0.037096 56(1) 22(1) 1420.491 1364.065 0.069646 0.044573 0.037119 56(1) 23(1) 1414.840 1359.944 0.069653 0.044568 0.037115 56(1) 24(1) 1357.605 1306.381 0.069650 0.044579 0.037119 56(1) 25(1) 1353.117 1295.296 0.069669 0.044573 0.037120 56(1) 26(1) 1345.235 1291.977 0.069615 0.044624 0.037119 56(1) 27(1) 1332.589 1280.403 0.069624 0.044619 0.037140 56(1) 28(1) 1295.073 1245.895 0.069635 0.044577 0.037142 56(1) 29(1) 1251.652 1199.206 0.069640 0.044570 0.037099 56(1) 30(1) 1174.705 1129.720 0.069661 0.044585 0.037129 56(1) 31(1) 1122.417 1081.707 0.069643 0.044620 0.037133 56(1) 32(1) 1093.494 1039.315 0.069635 0.044586 0.037115 56(1) 33(1) 1090.634 1041.517 0.069554 0.044665 0.037142 56(1) 34(1) 1051.089 1007.851 0.069608 0.044612 0.037138 56(1) 35(1) 1049.050 1010.439 0.069575 0.044639 0.037120 56(1) 36(1) 1022.742 980.534 0.069651 0.044562 0.037120 56(1) 37(1) 1000.069 962.321 0.069662 0.044592 0.037114 56(1) 38(1) 934.700 890.772 0.069621 0.044557 0.037113 56(1) 39(1) 920.767 878.586 0.069656 0.044530 0.037106 56(1) 40(1) 916.712 873.527 0.069621 0.044561 0.037106 56(1) 41(1) 858.140 818.298 0.069682 0.044520 0.037082 56(1) 42(1) 811.433 771.256 0.069661 0.044500 0.037062 56(1) 43(1) 779.577 739.517 0.069595 0.044533 0.037075 56(1) 44(1) 777.111 735.546 0.069635 0.044561 0.037106 56(1) 45(1) 717.283 681.069 0.069643 0.044514 0.037080 56(1) 46(1) 663.615 629.420 0.069648 0.044531 0.037076 56(1) 47(1) 567.994 540.177 0.069668 0.044575 0.037122 56(1) 48(1) 471.156 443.195 0.069673 0.044544 0.037109 56(1) 49(1) 399.577 361.992 0.069711 0.044589 0.037125 56(1) 50(1) 352.998 318.904 0.069560 0.044644 0.037132 56(1) 51(1) 333.576 296.426 0.069643 0.044558 0.037110 56(1) 52(1) 321.152 279.654 0.069780 0.044518 0.037108 56(1) 53(1) 277.580 232.807 0.069646 0.044596 0.037126 56(1) 54(1) 217.615 195.802 0.069762 0.044542 0.037095 56(1) 55(1) 213.075 161.326 0.069694 0.044607 0.037122 57(1) 1(1) 3143.760 2977.070 0.069706 0.044657 0.037107 57(1) 2(1) 3142.730 2970.883 0.069709 0.044659 0.037109 57(1) 3(1) 3140.825 2972.832 0.069717 0.044663 0.037112 57(1) 4(1) 3136.808 2973.288 0.069717 0.044660 0.037113 57(1) 5(1) 3118.694 2952.534 0.069708 0.044671 0.037115 57(1) 6(1) 3113.511 2956.512 0.069706 0.044665 0.037113 57(1) 7(1) 3103.421 2931.672 0.069737 0.044615 0.037085 57(1) 8(1) 3087.956 2922.588 0.069663 0.044691 0.037110 57(1) 9(1) 3082.599 2917.392 0.069722 0.044655 0.037110 57(1) 10(1) 3079.750 2933.237 0.069760 0.044629 0.037095 57(1) 11(1) 3074.567 2914.308 0.069731 0.044661 0.037113 57(1) 12(1) 3072.616 2907.552 0.069728 0.044622 0.037091 57(1) 13(1) 3067.998 2902.821 0.069698 0.044685 0.037118 57(1) 14(1) 1570.817 1505.034 0.069794 0.044658 0.037111 57(1) 15(1) 1566.900 1501.777 0.069734 0.044674 0.037122 57(1) 16(1) 1563.402 1498.924 0.069728 0.044670 0.037132 57(1) 17(1) 1557.262 1494.964 0.069746 0.044685 0.037118 57(1) 18(1) 1517.285 1460.874 0.069726 0.044669 0.037130 57(1) 19(1) 1514.180 1448.970 0.069728 0.044679 0.037119 57(1) 20(1) 1510.628 1454.894 0.069741 0.044667 0.037116 57(1) 21(1) 1478.232 1421.612 0.069629 0.044669 0.037087 57(1) 22(1) 1411.376 1353.020 0.069693 0.044651 0.037110 57(1) 23(1) 1405.726 1348.934 0.069700 0.044647 0.037105 57(1) 24(1) 1348.491 1296.073 0.069697 0.044657 0.037109 57(1) 25(1) 1344.003 1284.080 0.069716 0.044652 0.037110 57(1) 26(1) 1336.120 1281.368 0.069662 0.044703 0.037109 57(1) 27(1) 1323.475 1269.858 0.069672 0.044697 0.037130 57(1) 28(1) 1285.959 1233.923 0.069682 0.044656 0.037133 57(1) 29(1) 1242.537 1188.653 0.069688 0.044648 0.037090 57(1) 30(1) 1165.591 1118.802 0.069709 0.044663 0.037120 57(1) 31(1) 1113.303 1069.506 0.069690 0.044698 0.037123 57(1) 32(1) 1084.380 1028.099 0.069683 0.044664 0.037106 57(1) 33(1) 1081.520 1030.427 0.069601 0.044744 0.037133 57(1) 34(1) 1041.975 997.425 0.069655 0.044691 0.037129 57(1) 35(1) 1039.936 999.844 0.069622 0.044718 0.037110 57(1) 36(1) 1013.628 969.369 0.069698 0.044640 0.037111 57(1) 37(1) 990.955 952.583 0.069709 0.044670 0.037104 57(1) 38(1) 925.586 878.380 0.069668 0.044635 0.037104 57(1) 39(1) 911.653 869.405 0.069703 0.044609 0.037097 57(1) 40(1) 907.598 862.650 0.069668 0.044639 0.037096 57(1) 41(1) 849.026 807.149 0.069729 0.044599 0.037073 57(1) 42(1) 802.318 761.117 0.069708 0.044578 0.037053 57(1) 43(1) 770.463 728.203 0.069642 0.044612 0.037066 57(1) 44(1) 767.997 724.034 0.069682 0.044639 0.037096 57(1) 45(1) 708.169 669.785 0.069690 0.044592 0.037071 57(1) 46(1) 654.501 618.100 0.069695 0.044610 0.037067 57(1) 47(1) 558.880 529.650 0.069715 0.044654 0.037112 57(1) 48(1) 462.042 430.995 0.069720 0.044622 0.037100 57(1) 49(1) 390.463 353.233 0.069759 0.044668 0.037116 57(1) 50(1) 343.884 306.793 0.069607 0.044722 0.037123 57(1) 51(1) 324.461 282.395 0.069690 0.044636 0.037100 57(1) 52(1) 312.038 270.184 0.069827 0.044596 0.037099 57(1) 53(1) 268.466 220.513 0.069693 0.044675 0.037117 57(1) 54(1) 208.501 181.618 0.069809 0.044620 0.037085 57(1) 55(1) 203.960 152.812 0.069742 0.044685 0.037112 57(1) 56(1) 129.795 61.711 0.069732 0.044652 0.037141 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.47285D+03 kJ/mol ZPE(anh)= 0.46657D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.75908D-80 0.44580D-78 QZvib 0.52440D+03 0.24450D+04 Energy 0.49891D+03 0.49342D+03 kJ/mol Enthalpy 0.50138D+03 0.49589D+03 kJ/mol Entropy 0.40555D+03 0.42100D+03 J/(mol K) Sp.Heat(V) 0.15376D+03 0.15658D+03 J/(mol K) Sp.Heat(P) 0.16208D+03 0.16489D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.75908D-80 0.44580D-78 QZvib 0.52440D+03 0.24450D+04 Energy 0.49891D+03 0.49342D+03 kJ/mol Enthalpy 0.50138D+03 0.49589D+03 kJ/mol Entropy 0.40555D+03 0.42100D+03 J/(mol K) Sp.Heat(V) 0.15376D+03 0.15658D+03 J/(mol K) Sp.Heat(P) 0.16208D+03 0.16489D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.37128D-44 0.93267D-43 QZvib 0.92646D+05 0.51378D+06 Energy 0.53914D+03 0.53436D+03 kJ/mol Enthalpy 0.54330D+03 0.53852D+03 kJ/mol Entropy 0.51096D+03 0.52820D+03 J/(mol K) Sp.Heat(V) 0.24095D+03 0.24496D+03 J/(mol K) Sp.Heat(P) 0.24927D+03 0.25327D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.50541D-14 0.79251D-13 QZvib 0.25247D+11 0.18601D+12 Energy 0.69421D+03 0.69178D+03 kJ/mol Enthalpy 0.70252D+03 0.70010D+03 kJ/mol Entropy 0.72684D+03 0.74730D+03 J/(mol K) Sp.Heat(V) 0.36266D+03 0.36773D+03 J/(mol K) Sp.Heat(P) 0.37098D+03 0.37605D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.51082D-01 0.75820D+00 QZvib 0.14927D+16 0.13391D+17 Energy 0.89150D+03 0.89144D+03 kJ/mol Enthalpy 0.90398D+03 0.90391D+03 kJ/mol Entropy 0.88942D+03 0.91181D+03 J/(mol K) Sp.Heat(V) 0.41985D+03 0.42406D+03 J/(mol K) Sp.Heat(P) 0.42817D+03 0.43237D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.87528D+07 0.13201D+09 QZvib 0.19563D+20 0.20225D+21 Energy 0.11095D+04 0.11112D+04 kJ/mol Enthalpy 0.11261D+04 0.11279D+04 kJ/mol Entropy 0.10170D+04 0.10405D+04 J/(mol K) Sp.Heat(V) 0.44899D+03 0.45206D+03 J/(mol K) Sp.Heat(P) 0.45731D+03 0.46038D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.821448D-03 0.222124D-01 0.710925D-02 2(1) 0.939349D-02 0.150112D-01 0.172974D-01 3(1) 0.136261D-01 -0.607047D-02 0.190535D-01 4(1) 0.292511D-01 0.421945D-02 -0.134896D-01 5(1) -0.121534D-01 -0.191175D-01 0.275241D-01 6(1) -0.276764D-01 0.148168D-01 -0.126027D-02 7(1) 0.877985D-03 0.324293D-02 0.117880D-01 8(1) -0.165838D-01 -0.468696D-02 -0.812503D-02 9(1) 0.807176D-02 0.236990D-01 -0.148410D-02 10(1) 0.147278D-01 0.568299D-03 -0.570720D-02 11(1) 0.116056D-01 0.159253D-01 0.111158D-01 12(1) 0.869540D-03 -0.214361D-01 0.306263D-02 13(1) -0.122384D-01 0.134932D-01 0.112615D-02 14(1) 0.224218D-02 -0.113942D-02 -0.170336D-01 15(1) -0.205599D-02 -0.357473D-02 0.244700D-02 16(1) 0.157676D-01 0.176965D-02 0.312756D-02 17(1) -0.214847D-03 -0.609689D-02 0.339681D-03 18(1) 0.194152D-01 -0.545592D-02 -0.672333D-02 19(1) -0.221687D-01 0.161534D-01 -0.247759D-01 20(1) -0.572227D-02 0.476348D-02 -0.269959D-02 21(1) 0.220441D-02 -0.588095D-02 -0.239509D-03 22(1) 0.345130D-02 -0.949001D-03 0.686569D-03 23(1) -0.305162D-02 -0.287266D-02 0.705969D-02 24(1) 0.522234D-02 0.326425D-02 0.533614D-02 25(1) -0.126876D-01 0.753133D-02 -0.142653D-02 26(1) -0.643776D-02 -0.896440D-02 0.180955D-02 27(1) 0.579192D-03 0.101247D-02 0.694410D-02 28(1) 0.115719D-02 -0.310865D-02 0.284644D-02 29(1) -0.111072D-03 -0.344943D-02 -0.128682D-01 30(1) -0.351520D-01 0.158815D-01 0.280441D-03 31(1) 0.132130D-01 0.218699D-01 -0.282766D-02 32(1) 0.212190D-01 -0.127318D-01 -0.439030D-03 33(1) -0.196765D-01 -0.164500D-01 -0.659857D-03 34(1) 0.454107D-02 0.117388D-02 0.234487D-01 35(1) 0.495176D-02 -0.944727D-03 0.695828D-02 36(1) -0.419908D-02 -0.528864D-02 -0.744244D-02 37(1) 0.241349D-02 0.436949D-03 0.770628D-02 38(1) 0.915469D-02 0.435340D-01 -0.198680D-01 39(1) -0.526333D-03 0.536113D-01 0.135877D-01 40(1) 0.971004D-02 0.490517D-01 0.118585D-01 41(1) 0.538348D-01 -0.328372D-01 0.361938D-01 42(1) -0.493075D-01 -0.140106D-01 0.456757D-01 43(1) -0.453575D-01 -0.107050D-01 -0.205161D-01 44(1) 0.356893D-01 -0.101636D-01 -0.337578D-01 45(1) 0.142942D-01 -0.204117D-02 0.222573D-01 46(1) -0.175263D-01 0.426491D-02 -0.449569D-02 47(1) 0.102808D-01 0.124333D-01 0.971609D-02 48(1) 0.284042D-01 0.138850D-02 0.304154D-02 49(1) 0.392045D-03 0.540014D-02 -0.657239D-03 50(1) -0.905775D-03 -0.371510D-02 -0.365129D-01 51(1) 0.316635D-01 0.334472D-02 -0.211025D-01 52(1) 0.323032D-01 0.584022D-02 0.549507D-02 53(1) 0.493865D-02 0.445348D-02 0.221372D-01 54(1) -0.447358D-01 0.319783D-03 -0.185577D-02 55(1) 0.121893D-01 0.295921D-03 -0.149204D-03 56(1) -0.383893D-02 0.190645D-02 0.106718D-01 57(1) 0.139854D-01 0.107842D-02 0.713680D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.985805D-05 -0.830283D-03 -0.194351D-02 2(2) 0.319809D-03 0.528036D-03 0.144978D-02 3(2) -0.225407D-03 0.792961D-03 0.630689D-04 4(2) 0.191817D-02 0.144839D-02 0.140672D-03 5(2) -0.189429D-02 0.671670D-03 -0.301026D-04 6(2) -0.196724D-02 0.689970D-03 -0.117873D-04 7(2) 0.191117D-02 -0.111244D-02 -0.203277D-04 8(2) -0.860116D-03 -0.833882D-03 0.146237D-02 9(2) 0.199924D-03 0.920961D-04 -0.588442D-04 10(2) 0.900276D-04 0.916171D-03 -0.120965D-02 11(2) -0.996526D-03 -0.976397D-04 -0.424848D-05 12(2) 0.130555D-02 -0.600057D-03 0.968734D-05 13(2) 0.138164D-03 0.794598D-03 -0.620186D-04 14(2) -0.474503D-02 0.121219D-02 -0.415002D-03 15(2) 0.912159D-02 -0.398725D-02 0.153901D-02 16(2) 0.296602D-02 0.338914D-02 -0.302305D-03 17(2) 0.990658D-02 -0.386253D-02 -0.106289D-03 18(2) -0.158450D-02 0.187270D-03 0.348456D-03 19(2) 0.256680D-02 -0.143499D-02 -0.189474D-02 20(2) -0.226071D-02 -0.137872D-02 0.504569D-02 21(2) 0.299678D-02 0.421128D-02 -0.890347D-03 22(2) 0.432512D-03 -0.780768D-03 0.111831D-03 23(2) 0.259359D-02 -0.928394D-03 0.133626D-03 24(2) 0.304062D-03 -0.432633D-03 0.155538D-03 25(2) 0.850063D-03 -0.362512D-03 -0.342167D-04 26(2) -0.168168D-03 -0.505113D-03 -0.646561D-05 27(2) -0.155749D-03 -0.737241D-03 0.515690D-04 28(2) 0.113450D-02 -0.618689D-03 -0.251287D-04 29(2) -0.337492D-03 -0.101705D-03 0.453908D-04 30(2) -0.109876D-02 0.259049D-03 -0.594714D-04 31(2) -0.952281D-03 0.197293D-03 0.273127D-04 32(2) -0.528073D-03 0.136916D-03 0.334590D-04 33(2) 0.250110D-03 0.786697D-03 -0.828854D-04 34(2) 0.130145D-02 -0.308800D-03 0.434140D-03 35(2) 0.732093D-03 -0.639896D-03 -0.392546D-03 36(2) -0.586000D-05 -0.941222D-04 -0.131131D-03 37(2) -0.435946D-03 -0.568917D-04 0.218768D-04 38(2) -0.895997D-03 0.689858D-03 0.107158D-03 39(2) -0.117038D-03 0.915360D-03 -0.505042D-03 40(2) -0.597822D-03 0.153640D-02 0.280741D-03 41(2) -0.686314D-03 0.216011D-02 -0.227389D-03 42(2) 0.243847D-02 -0.753353D-03 -0.152759D-02 43(2) -0.222177D-02 -0.115808D-02 0.302386D-02 44(2) 0.193109D-02 0.113931D-02 -0.247498D-02 45(2) 0.619845D-02 -0.564979D-02 -0.167314D-03 46(2) 0.275266D-02 -0.398607D-03 0.470935D-02 47(2) 0.288528D-02 -0.121578D-02 -0.676320D-03 48(2) -0.149083D-02 0.155975D-02 0.453839D-03 49(2) 0.247677D-02 -0.447615D-03 0.271889D-02 50(2) -0.258513D-02 0.106092D-02 -0.160220D-03 51(2) -0.668833D-03 0.236128D-03 0.463528D-03 52(2) -0.656621D-03 0.140665D-03 0.189077D-03 53(2) -0.134998D-02 0.288129D-03 0.107518D-04 54(2) 0.121426D-02 0.109444D-02 0.330939D-02 55(2) -0.320209D-03 0.583738D-03 -0.575448D-03 56(2) -0.539580D-03 0.127531D-03 0.128955D-03 57(2) 0.113982D-02 0.307296D-03 -0.369624D-04 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.143613D-03 -0.397982D-04 0.415324D-03 3(1) 1(1) 0.639974D-04 -0.672983D-03 -0.744835D-03 3(1) 2(1) -0.679784D-03 0.369369D-03 -0.126610D-02 4(1) 1(1) -0.251832D-03 -0.271982D-03 0.903030D-04 4(1) 2(1) 0.363079D-04 -0.136467D-03 -0.376910D-03 4(1) 3(1) 0.374607D-03 -0.155689D-04 -0.144721D-02 5(1) 1(1) 0.297650D-03 -0.413418D-03 -0.354864D-03 5(1) 2(1) 0.538038D-03 0.917252D-04 0.421572D-03 5(1) 3(1) -0.266646D-03 -0.238305D-03 -0.283692D-03 5(1) 4(1) -0.250752D-04 -0.608260D-04 0.526598D-04 6(1) 1(1) -0.204603D-03 -0.332853D-04 -0.782746D-04 6(1) 2(1) 0.215138D-03 -0.113117D-03 -0.791745D-04 6(1) 3(1) -0.185769D-03 0.940485D-04 -0.690984D-05 6(1) 4(1) -0.249294D-04 -0.196431D-04 -0.857353D-05 6(1) 5(1) 0.476722D-03 0.919256D-03 0.144721D-02 7(1) 1(1) -0.186983D-03 0.251204D-03 0.684595D-05 7(1) 2(1) 0.513663D-03 -0.535747D-03 -0.144668D-04 7(1) 3(1) 0.946310D-03 -0.879365D-03 0.159502D-03 7(1) 4(1) -0.113263D-03 0.178982D-03 0.637483D-03 7(1) 5(1) -0.107677D-04 0.266770D-04 -0.234579D-04 7(1) 6(1) 0.893257D-05 -0.322135D-04 -0.714117D-04 8(1) 1(1) -0.673187D-04 -0.128694D-03 0.157070D-04 8(1) 2(1) -0.654855D-03 -0.110357D-02 0.278731D-03 8(1) 3(1) 0.379645D-03 0.663709D-03 -0.139557D-03 8(1) 4(1) -0.144474D-03 -0.188962D-03 0.638938D-04 8(1) 5(1) -0.881652D-03 -0.130427D-04 0.429714D-03 8(1) 6(1) -0.798192D-03 0.368295D-03 0.336439D-03 8(1) 7(1) -0.340589D-04 -0.299066D-05 0.502844D-04 9(1) 1(1) 0.105491D-03 0.288130D-03 -0.102486D-03 9(1) 2(1) -0.662620D-04 -0.500901D-04 0.144701D-03 9(1) 3(1) 0.195477D-03 0.228053D-03 0.480383D-03 9(1) 4(1) 0.120982D-02 0.359053D-04 -0.133378D-03 9(1) 5(1) -0.349419D-03 0.222800D-03 -0.196476D-03 9(1) 6(1) 0.168568D-03 -0.212229D-03 0.233098D-03 9(1) 7(1) -0.411827D-04 -0.499784D-04 -0.857447D-03 9(1) 8(1) -0.116250D-04 0.445118D-05 0.108051D-03 10(1) 1(1) 0.550358D-03 0.101803D-02 0.268010D-04 10(1) 2(1) -0.107431D-04 -0.483512D-04 -0.120292D-03 10(1) 3(1) 0.981093D-04 0.432134D-03 -0.192087D-03 10(1) 4(1) -0.229314D-03 0.120080D-03 0.854821D-06 10(1) 5(1) -0.631964D-03 0.773524D-03 -0.314271D-03 10(1) 6(1) 0.395156D-03 -0.488460D-03 0.614155D-03 10(1) 7(1) -0.300011D-04 0.259018D-05 0.276519D-03 10(1) 8(1) -0.489167D-04 0.379604D-04 0.897558D-04 10(1) 9(1) -0.363985D-04 0.405338D-03 -0.467299D-03 11(1) 1(1) -0.984369D-04 -0.509410D-04 0.600892D-03 11(1) 2(1) 0.426586D-05 -0.115134D-03 -0.301197D-03 11(1) 3(1) -0.351807D-04 0.146548D-04 0.338010D-03 11(1) 4(1) 0.202509D-04 0.490404D-05 0.116233D-04 11(1) 5(1) -0.787567D-03 0.837612D-03 0.934269D-04 11(1) 6(1) -0.927754D-03 -0.121595D-02 0.955405D-03 11(1) 7(1) 0.384002D-04 -0.147335D-04 -0.929109D-04 11(1) 8(1) -0.315973D-03 0.289375D-03 0.306878D-03 11(1) 9(1) -0.238823D-03 -0.677444D-04 -0.192002D-04 11(1) 10(1) -0.982878D-03 -0.447411D-03 0.788958D-04 12(1) 1(1) 0.634130D-04 -0.745262D-04 -0.131422D-03 12(1) 2(1) -0.183140D-04 -0.155966D-04 0.211204D-03 12(1) 3(1) -0.295654D-04 -0.167833D-04 0.467883D-03 12(1) 4(1) -0.618300D-03 -0.277677D-03 -0.581598D-04 12(1) 5(1) -0.308471D-04 0.193485D-04 -0.407580D-04 12(1) 6(1) -0.603960D-04 -0.277009D-04 0.462954D-04 12(1) 7(1) 0.782917D-04 0.139572D-03 0.228581D-02 12(1) 8(1) -0.293376D-05 -0.483718D-04 0.732598D-04 12(1) 9(1) -0.730674D-03 0.754312D-04 0.713505D-05 12(1) 10(1) 0.164311D-03 -0.515373D-04 0.365306D-04 12(1) 11(1) -0.119495D-03 0.421200D-04 0.152847D-04 13(1) 1(1) 0.956272D-04 -0.463329D-04 -0.342091D-03 13(1) 2(1) -0.163998D-03 -0.263390D-04 -0.566239D-03 13(1) 3(1) 0.103224D-03 -0.449870D-05 0.932972D-04 13(1) 4(1) -0.137652D-05 0.633369D-04 -0.994264D-04 13(1) 5(1) -0.101066D-02 -0.136738D-02 -0.310337D-03 13(1) 6(1) 0.521366D-03 -0.722625D-03 0.296406D-03 13(1) 7(1) 0.159397D-04 0.125473D-04 -0.502542D-05 13(1) 8(1) 0.374473D-04 0.971298D-04 0.152355D-03 13(1) 9(1) -0.272145D-04 -0.149216D-04 -0.127337D-04 13(1) 10(1) -0.569939D-04 0.342702D-03 -0.120327D-03 13(1) 11(1) 0.262166D-03 0.133921D-02 -0.135781D-03 13(1) 12(1) -0.250341D-05 0.104075D-03 -0.934659D-06 14(1) 1(1) 0.282809D-03 -0.124010D-03 0.858603D-04 14(1) 2(1) -0.644342D-03 0.351913D-03 0.159369D-04 14(1) 3(1) -0.101105D-02 0.487351D-03 -0.269288D-03 14(1) 4(1) 0.206663D-03 -0.133364D-03 -0.129166D-02 14(1) 5(1) -0.616629D-04 -0.123169D-03 0.898545D-04 14(1) 6(1) -0.128236D-03 0.646147D-04 0.291632D-04 14(1) 7(1) 0.648477D-03 -0.469208D-03 0.412088D-04 14(1) 8(1) 0.876894D-04 0.132697D-03 -0.119397D-03 14(1) 9(1) 0.153510D-03 0.157096D-03 0.132859D-02 14(1) 10(1) 0.166157D-03 0.118903D-03 -0.376487D-03 14(1) 11(1) -0.356796D-04 0.649730D-05 0.707412D-04 14(1) 12(1) -0.517329D-05 0.241017D-04 0.414326D-03 14(1) 13(1) -0.277960D-04 0.326314D-04 -0.112143D-03 15(1) 1(1) 0.421089D-04 0.393899D-03 0.159484D-03 15(1) 2(1) 0.268844D-03 0.221639D-03 -0.306899D-03 15(1) 3(1) 0.134069D-03 -0.861135D-04 -0.495495D-03 15(1) 4(1) 0.108911D-02 0.465279D-03 0.166054D-03 15(1) 5(1) -0.477866D-03 -0.771331D-03 0.845648D-03 15(1) 6(1) -0.125224D-02 0.599410D-03 0.203020D-04 15(1) 7(1) -0.423803D-04 0.549469D-04 0.348355D-03 15(1) 8(1) -0.533861D-03 0.928321D-04 0.175300D-03 15(1) 9(1) 0.108190D-02 -0.101388D-03 -0.697577D-04 15(1) 10(1) 0.104492D-03 -0.125519D-03 0.287219D-03 15(1) 11(1) 0.482960D-03 0.903903D-03 0.584275D-03 15(1) 12(1) -0.732681D-04 -0.954853D-04 -0.581316D-05 15(1) 13(1) -0.432975D-03 0.442632D-03 0.198821D-03 15(1) 14(1) -0.421518D-03 0.112019D-01 -0.667330D-02 16(1) 1(1) 0.246455D-03 0.200535D-03 -0.311198D-03 16(1) 2(1) 0.169720D-03 0.171336D-03 0.466186D-03 16(1) 3(1) -0.231792D-03 -0.972750D-04 0.808817D-03 16(1) 4(1) -0.163305D-02 -0.578113D-03 -0.431666D-04 16(1) 5(1) 0.347384D-04 -0.693626D-03 0.424114D-03 16(1) 6(1) -0.615937D-03 0.586752D-03 -0.357807D-03 16(1) 7(1) -0.530749D-04 -0.161407D-04 -0.596197D-03 16(1) 8(1) -0.149038D-03 -0.327047D-04 0.202707D-04 16(1) 9(1) -0.123506D-02 0.298791D-04 0.163438D-03 16(1) 10(1) 0.939011D-03 -0.590686D-04 0.426752D-03 16(1) 11(1) 0.801043D-03 0.509107D-03 0.290636D-03 16(1) 12(1) 0.773737D-04 0.250074D-03 -0.218937D-04 16(1) 13(1) -0.933218D-04 -0.124631D-03 0.803151D-04 16(1) 14(1) 0.570494D-03 0.107361D-01 0.359516D-02 16(1) 15(1) 0.262495D-02 -0.326325D-02 0.337826D-03 17(1) 1(1) 0.406948D-04 0.602453D-04 0.127744D-03 17(1) 2(1) 0.844231D-04 0.457474D-04 -0.885799D-04 17(1) 3(1) -0.776235D-04 -0.221716D-04 0.401045D-03 17(1) 4(1) -0.445910D-03 -0.159621D-03 -0.155928D-04 17(1) 5(1) -0.118723D-02 0.509075D-03 0.735342D-04 17(1) 6(1) -0.677235D-03 -0.750771D-03 0.134360D-02 17(1) 7(1) 0.572729D-04 -0.268440D-04 -0.176525D-03 17(1) 8(1) -0.428317D-03 0.242148D-03 0.588643D-03 17(1) 9(1) -0.511281D-03 0.139834D-03 -0.132672D-03 17(1) 10(1) -0.704153D-03 0.686612D-05 -0.436357D-03 17(1) 11(1) -0.183709D-02 0.267944D-03 0.907095D-04 17(1) 12(1) -0.604556D-04 0.987806D-04 0.425485D-04 17(1) 13(1) 0.340298D-03 0.219342D-02 0.649418D-04 17(1) 14(1) -0.532381D-02 -0.623290D-02 -0.305298D-02 17(1) 15(1) 0.293256D-02 0.271231D-02 -0.626284D-03 17(1) 16(1) -0.100394D-01 -0.628906D-02 0.208970D-02 18(1) 1(1) 0.147116D-03 0.313640D-03 0.230294D-03 18(1) 2(1) -0.119037D-03 -0.142024D-03 -0.132157D-03 18(1) 3(1) 0.226328D-04 0.161265D-03 -0.100778D-03 18(1) 4(1) -0.353028D-04 -0.652846D-04 0.162961D-04 18(1) 5(1) 0.835160D-04 0.671225D-04 0.415470D-05 18(1) 6(1) -0.819287D-06 -0.380555D-04 -0.954700D-04 18(1) 7(1) -0.434974D-04 -0.139408D-03 -0.206733D-02 18(1) 8(1) -0.546396D-04 -0.846496D-04 0.916803D-04 18(1) 9(1) 0.285170D-03 0.195348D-03 -0.234046D-04 18(1) 10(1) -0.100391D-03 0.829819D-04 -0.257695D-03 18(1) 11(1) 0.181723D-04 -0.165653D-03 0.215826D-04 18(1) 12(1) -0.139593D-02 0.743270D-03 -0.712806D-05 18(1) 13(1) 0.189189D-04 -0.128984D-04 0.382724D-04 18(1) 14(1) -0.132722D-04 -0.248659D-03 0.668563D-04 18(1) 15(1) 0.133406D-03 -0.470243D-03 0.696353D-03 18(1) 16(1) -0.115332D-02 0.145655D-02 0.319261D-03 18(1) 17(1) -0.400797D-03 0.759041D-03 0.159568D-03 19(1) 1(1) 0.592997D-04 0.134454D-03 -0.600603D-05 19(1) 2(1) 0.980214D-03 0.117414D-02 0.470229D-03 19(1) 3(1) -0.278712D-03 -0.708555D-03 -0.231958D-03 19(1) 4(1) 0.255911D-03 0.179677D-03 0.187995D-03 19(1) 5(1) 0.242742D-03 0.539897D-03 0.561222D-04 19(1) 6(1) 0.269881D-03 -0.171385D-03 0.318092D-03 19(1) 7(1) -0.881118D-04 0.142814D-04 -0.278813D-03 19(1) 8(1) 0.974792D-03 0.774739D-03 -0.139210D-02 19(1) 9(1) 0.187860D-03 0.164606D-03 -0.306667D-03 19(1) 10(1) -0.198291D-03 0.163804D-04 -0.459777D-04 19(1) 11(1) -0.309873D-03 -0.631559D-03 -0.798992D-04 19(1) 12(1) -0.209906D-03 0.442673D-04 -0.825188D-04 19(1) 13(1) -0.147532D-03 -0.578809D-03 -0.185540D-03 19(1) 14(1) -0.614395D-04 0.111839D-02 -0.118080D-02 19(1) 15(1) -0.312665D-02 0.142666D-02 -0.182828D-02 19(1) 16(1) -0.184517D-02 0.389074D-03 -0.161339D-02 19(1) 17(1) 0.671245D-03 0.205538D-02 0.552138D-03 19(1) 18(1) -0.691920D-03 0.694830D-03 0.100537D-02 20(1) 1(1) -0.682406D-03 -0.156955D-02 -0.831633D-03 20(1) 2(1) 0.204978D-03 0.126072D-03 0.365312D-04 20(1) 3(1) -0.929899D-04 -0.505619D-03 -0.395556D-03 20(1) 4(1) -0.121909D-03 -0.737780D-04 0.241879D-04 20(1) 5(1) -0.299990D-03 -0.473895D-03 -0.895943D-04 20(1) 6(1) -0.223183D-03 0.189577D-03 0.271525D-03 20(1) 7(1) -0.485241D-04 -0.224851D-04 -0.326013D-03 20(1) 8(1) -0.147441D-03 -0.370750D-04 0.143879D-04 20(1) 9(1) -0.619808D-04 -0.329012D-03 0.269014D-03 20(1) 10(1) 0.197768D-04 -0.690097D-03 0.126647D-02 20(1) 11(1) 0.437508D-03 0.909133D-03 -0.117965D-03 20(1) 12(1) -0.228971D-03 0.187004D-03 -0.284179D-04 20(1) 13(1) -0.160976D-03 -0.861500D-04 -0.101766D-03 20(1) 14(1) 0.228666D-03 0.320249D-03 0.319198D-03 20(1) 15(1) 0.287611D-02 -0.135529D-02 -0.209047D-02 20(1) 16(1) 0.107661D-02 0.409708D-03 -0.805006D-03 20(1) 17(1) -0.187412D-03 -0.157212D-02 -0.996370D-03 20(1) 18(1) -0.632416D-03 0.169458D-02 -0.127770D-02 20(1) 19(1) -0.271325D-03 0.443185D-03 -0.470421D-03 21(1) 1(1) -0.333506D-03 -0.893107D-04 -0.311814D-03 21(1) 2(1) -0.239909D-03 -0.934854D-04 0.703012D-03 21(1) 3(1) 0.425949D-03 0.121528D-03 0.137572D-02 21(1) 4(1) 0.230794D-02 -0.446700D-04 -0.249541D-03 21(1) 5(1) -0.127988D-03 -0.985740D-04 -0.548456D-04 21(1) 6(1) -0.467288D-04 -0.239648D-04 -0.159546D-04 21(1) 7(1) -0.152199D-04 -0.738900D-04 -0.145864D-02 21(1) 8(1) 0.287449D-04 -0.261820D-04 0.109589D-03 21(1) 9(1) 0.790765D-03 0.171453D-02 -0.417410D-04 21(1) 10(1) -0.429345D-03 -0.735118D-03 0.173707D-03 21(1) 11(1) 0.209577D-03 0.183864D-03 -0.546959D-04 21(1) 12(1) -0.110401D-02 0.427220D-03 0.669028D-05 21(1) 13(1) -0.599681D-04 -0.123224D-03 0.289647D-04 21(1) 14(1) -0.225479D-03 -0.366750D-03 -0.331852D-02 21(1) 15(1) -0.196307D-02 -0.190827D-03 0.424363D-03 21(1) 16(1) 0.323036D-02 0.741070D-04 0.171813D-04 21(1) 17(1) 0.791429D-03 0.321291D-04 -0.477178D-04 21(1) 18(1) 0.190001D-03 0.837069D-03 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-0.235527D-03 55(1) 35(1) -0.109974D-02 -0.139241D-02 0.697410D-04 55(1) 36(1) -0.604077D-02 0.266133D-02 -0.231602D-03 55(1) 37(1) 0.105680D-02 0.181923D-03 0.533692D-03 55(1) 38(1) -0.801536D-03 -0.117619D-03 0.770972D-04 55(1) 39(1) 0.172599D-02 0.636504D-03 0.180655D-02 55(1) 40(1) 0.300114D-03 0.148781D-02 0.156761D-02 55(1) 41(1) 0.595583D-03 0.229208D-02 0.320079D-02 55(1) 42(1) -0.185906D-02 -0.392299D-02 -0.199843D-02 55(1) 43(1) -0.325002D-02 -0.307709D-01 -0.797318D-02 55(1) 44(1) -0.413911D-02 -0.170174D-01 -0.523820D-02 55(1) 45(1) -0.157906D-01 0.155285D-01 -0.155814D-01 55(1) 46(1) 0.231355D-02 -0.150733D-03 -0.402393D-02 55(1) 47(1) -0.125958D-02 -0.391379D-03 -0.511725D-03 55(1) 48(1) 0.139880D-02 -0.316428D-03 -0.245355D-03 55(1) 49(1) 0.128409D-02 0.285874D-03 -0.706216D-03 55(1) 50(1) 0.117063D-02 -0.913541D-04 -0.447253D-03 55(1) 51(1) 0.367330D-03 0.499224D-05 0.107948D-02 55(1) 52(1) -0.752693D-03 -0.459313D-03 0.508925D-03 55(1) 53(1) -0.214644D-03 -0.284425D-04 0.158475D-03 55(1) 54(1) 0.204718D-02 0.657849D-03 -0.101443D-02 56(1) 1(1) -0.443299D-03 0.451194D-03 -0.495207D-04 56(1) 2(1) 0.615785D-03 -0.358061D-03 -0.283799D-03 56(1) 3(1) 0.983402D-03 -0.163678D-02 0.290959D-04 56(1) 4(1) -0.274844D-03 -0.208538D-03 -0.203948D-02 56(1) 5(1) 0.634843D-03 0.411797D-03 0.396666D-03 56(1) 6(1) -0.239375D-03 -0.500624D-03 0.224995D-03 56(1) 7(1) 0.514615D-03 -0.862337D-03 -0.168407D-03 56(1) 8(1) -0.375024D-03 -0.382430D-03 -0.217467D-03 56(1) 9(1) 0.390099D-03 0.141190D-03 0.627898D-02 56(1) 10(1) -0.237425D-03 -0.162465D-02 -0.227279D-02 56(1) 11(1) -0.160766D-03 0.394201D-03 -0.484602D-03 56(1) 12(1) -0.511580D-02 -0.717493D-02 0.118894D-02 56(1) 13(1) 0.275946D-04 0.269567D-03 0.160087D-02 56(1) 14(1) -0.136017D-02 0.133950D-02 0.943403D-04 56(1) 15(1) 0.154472D-03 0.149587D-03 0.608212D-03 56(1) 16(1) -0.125318D-03 -0.321041D-03 -0.862441D-03 56(1) 17(1) -0.106547D-04 -0.208615D-03 0.145691D-03 56(1) 18(1) 0.198157D-05 -0.471269D-04 -0.953818D-03 56(1) 19(1) -0.427242D-03 -0.543449D-03 -0.294860D-03 56(1) 20(1) -0.584471D-03 -0.368659D-03 -0.224446D-03 56(1) 21(1) -0.590193D-03 -0.228712D-03 -0.338756D-02 56(1) 22(1) 0.573537D-04 0.130664D-03 -0.823518D-04 56(1) 23(1) 0.446168D-03 -0.761904D-04 0.872231D-04 56(1) 24(1) -0.128541D-03 -0.160278D-03 -0.992318D-04 56(1) 25(1) 0.107748D-03 -0.229389D-03 0.163813D-03 56(1) 26(1) -0.154999D-03 0.103724D-03 -0.404213D-03 56(1) 27(1) 0.235174D-03 -0.915552D-03 -0.876107D-04 56(1) 28(1) -0.779629D-03 0.448483D-03 0.849484D-04 56(1) 29(1) 0.390392D-03 -0.302412D-03 -0.218866D-04 56(1) 30(1) -0.256371D-03 -0.361451D-03 0.381385D-03 56(1) 31(1) -0.344886D-03 -0.287910D-03 -0.505066D-03 56(1) 32(1) 0.960980D-04 0.307132D-03 -0.242400D-04 56(1) 33(1) -0.448113D-03 0.738029D-04 -0.710990D-03 56(1) 34(1) 0.125315D-01 0.184122D-01 -0.169821D-02 56(1) 35(1) -0.399642D-03 0.403384D-03 -0.936954D-04 56(1) 36(1) -0.605678D-03 0.943494D-04 0.147649D-03 56(1) 37(1) 0.370708D-04 -0.305556D-03 0.339749D-03 56(1) 38(1) 0.825386D-04 0.411426D-03 0.592898D-03 56(1) 39(1) -0.124737D-03 -0.385035D-03 0.495561D-04 56(1) 40(1) -0.208459D-03 -0.697441D-04 -0.314153D-03 56(1) 41(1) -0.883813D-03 0.350177D-03 -0.214343D-03 56(1) 42(1) 0.828454D-03 0.317041D-02 0.987862D-03 56(1) 43(1) -0.149478D-02 -0.215561D-02 0.221672D-03 56(1) 44(1) 0.596260D-02 -0.302183D-02 0.238311D-02 56(1) 45(1) -0.970298D-04 0.107467D-02 -0.391326D-03 56(1) 46(1) -0.739080D-03 0.277908D-03 0.578982D-03 56(1) 47(1) 0.411684D-03 -0.221000D-03 0.551458D-04 56(1) 48(1) -0.618839D-04 -0.227505D-04 -0.577599D-03 56(1) 49(1) -0.259300D-01 -0.862783D-03 0.333027D-04 56(1) 50(1) -0.108087D-02 -0.239978D-02 -0.936605D-04 56(1) 51(1) 0.131695D-03 -0.519210D-02 -0.354677D-03 56(1) 52(1) -0.965909D-03 -0.993570D-04 -0.433635D-03 56(1) 53(1) 0.721630D-03 0.810053D-03 0.530684D-05 56(1) 54(1) 0.308469D-03 0.246872D-03 0.139676D-02 56(1) 55(1) -0.509778D-03 0.366203D-03 0.466569D-03 57(1) 1(1) 0.651764D-03 0.404036D-04 -0.623718D-03 57(1) 2(1) 0.730888D-03 -0.905480D-03 0.580015D-03 57(1) 3(1) 0.317478D-03 -0.106209D-03 -0.549718D-03 57(1) 4(1) 0.162578D-03 0.684684D-03 -0.831558D-03 57(1) 5(1) -0.828291D-03 0.776180D-03 0.270707D-03 57(1) 6(1) 0.850388D-03 0.165377D-02 -0.151868D-03 57(1) 7(1) 0.108333D-03 -0.332363D-03 0.371362D-03 57(1) 8(1) -0.160431D-03 -0.841226D-03 -0.809474D-03 57(1) 9(1) -0.910584D-03 -0.899602D-03 0.546148D-02 57(1) 10(1) 0.375013D-03 -0.299979D-02 -0.976971D-03 57(1) 11(1) 0.148096D-02 -0.511470D-03 -0.162405D-07 57(1) 12(1) 0.637056D-03 0.172834D-03 -0.119808D-02 57(1) 13(1) 0.782106D-03 -0.292532D-03 0.756304D-03 57(1) 14(1) -0.468454D-03 0.533675D-03 -0.142683D-03 57(1) 15(1) 0.166165D-03 -0.412484D-03 0.179692D-03 57(1) 16(1) 0.357919D-03 0.317665D-03 -0.398544D-03 57(1) 17(1) -0.319144D-03 0.191467D-03 0.120107D-03 57(1) 18(1) 0.113022D-03 0.382001D-03 -0.307700D-03 57(1) 19(1) 0.391160D-03 0.870265D-03 -0.201798D-03 57(1) 20(1) -0.914598D-03 -0.658120D-03 -0.527413D-03 57(1) 21(1) 0.500508D-03 0.179915D-03 -0.852650D-03 57(1) 22(1) -0.457090D-03 -0.179242D-03 -0.281325D-03 57(1) 23(1) -0.177013D-03 -0.275542D-04 0.844208D-04 57(1) 24(1) 0.137903D-02 0.265234D-04 0.497056D-03 57(1) 25(1) 0.172965D-03 0.570610D-03 -0.505037D-03 57(1) 26(1) 0.350700D-03 -0.296665D-03 -0.137221D-03 57(1) 27(1) 0.873691D-04 -0.361023D-03 0.155128D-03 57(1) 28(1) 0.527348D-02 0.326930D-02 0.237596D-02 57(1) 29(1) -0.774415D-03 0.313060D-03 0.404740D-03 57(1) 30(1) 0.976831D-03 0.140612D-02 0.669971D-03 57(1) 31(1) 0.303452D-03 0.305080D-03 -0.234292D-04 57(1) 32(1) -0.180181D-02 -0.148277D-03 -0.168061D-03 57(1) 33(1) -0.651037D-03 0.741831D-03 -0.223369D-03 57(1) 34(1) 0.878659D-03 -0.884256D-03 0.388389D-05 57(1) 35(1) -0.107901D-02 -0.130071D-02 -0.865946D-04 57(1) 36(1) -0.597958D-03 0.263399D-03 0.169065D-03 57(1) 37(1) -0.121562D-02 -0.871004D-03 -0.332950D-02 57(1) 38(1) 0.258018D-02 0.322973D-03 0.391661D-02 57(1) 39(1) -0.265627D-03 0.299337D-03 0.254354D-03 57(1) 40(1) 0.145762D-02 -0.124785D-03 0.100259D-03 57(1) 41(1) 0.320718D-02 0.289557D-01 0.835078D-02 57(1) 42(1) -0.474191D-04 -0.495964D-03 0.117754D-02 57(1) 43(1) 0.817078D-02 -0.108092D-03 -0.743841D-03 57(1) 44(1) -0.137110D-01 0.337938D-02 -0.508975D-02 57(1) 45(1) -0.171228D-02 -0.319762D-03 -0.221708D-03 57(1) 46(1) 0.400113D-02 0.342740D-03 0.231272D-02 57(1) 47(1) 0.385345D-03 0.454209D-03 -0.664981D-03 57(1) 48(1) -0.115218D-02 -0.566482D-03 -0.198498D-04 57(1) 49(1) 0.166488D-01 0.644990D-03 0.138699D-02 57(1) 50(1) -0.489360D-03 0.819464D-04 0.166846D-02 57(1) 51(1) 0.104320D-03 0.478984D-02 -0.690535D-03 57(1) 52(1) 0.148386D-02 -0.363952D-03 0.889295D-03 57(1) 53(1) 0.146979D-03 0.763513D-03 -0.449337D-04 57(1) 54(1) -0.409955D-03 -0.139512D-03 0.139444D-02 57(1) 55(1) -0.658438D-04 -0.326203D-03 0.126447D-03 57(1) 56(1) 0.644302D-03 0.264165D-03 0.286759D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.119263D-01 0.205778D-01 0.295128D-02 2(1) 0.166869D-02 0.258056D-02 0.151942D-01 3(1) 0.725161D-02 0.177836D-01 -0.911570D-02 4(1) 0.191387D-01 -0.104630D-01 -0.777492D-02 5(1) 0.121507D-01 0.171652D-02 -0.338180D-01 6(1) -0.248361D-01 0.266270D-02 -0.175194D-01 7(1) -0.832500D-02 0.191172D-03 0.114973D-02 8(1) -0.142351D-01 -0.101166D-01 0.550979D-02 9(1) 0.771650D-03 0.764331D-02 -0.126695D-02 10(1) 0.465890D-02 0.149770D-01 -0.165659D-02 11(1) -0.906550D-02 -0.274627D-02 -0.811740D-02 12(1) -0.357516D-02 -0.137876D-01 0.417408D-02 13(1) -0.316667D-02 0.205176D-01 -0.245877D-02 14(1) 0.319079D-02 -0.233194D-02 -0.126649D-01 15(1) 0.524623D-02 -0.195636D-02 -0.798901D-02 16(1) -0.103634D-01 0.151093D-02 -0.917439D-02 17(1) -0.101322D-01 -0.660267D-02 0.209863D-02 18(1) 0.104229D-01 -0.220344D-02 0.226507D-02 19(1) -0.177822D-01 0.135598D-01 -0.198527D-01 20(1) 0.193097D-02 0.291324D-02 -0.146610D-01 21(1) 0.175127D-02 -0.594684D-02 0.142039D-02 22(1) 0.314488D-02 -0.602849D-03 0.579924D-03 23(1) -0.297312D-02 -0.278772D-02 0.711776D-02 24(1) 0.315958D-02 0.467206D-02 0.501919D-02 25(1) -0.126195D-01 0.749891D-02 -0.148414D-02 26(1) -0.639367D-02 -0.901657D-02 0.181618D-02 27(1) 0.561020D-03 0.969103D-03 0.691143D-02 28(1) 0.115719D-02 -0.310865D-02 0.284644D-02 29(1) -0.205259D-03 -0.334681D-02 -0.115569D-01 30(1) -0.338259D-01 0.150950D-01 0.253797D-03 31(1) 0.130992D-01 0.218765D-01 -0.280447D-02 32(1) 0.232749D-01 -0.136550D-01 -0.454952D-03 33(1) -0.160188D-01 -0.154730D-01 0.494415D-02 34(1) -0.351131D-03 0.267549D-03 0.158056D-01 35(1) 0.132507D-01 0.577831D-02 0.180120D-01 36(1) -0.419908D-02 -0.528864D-02 -0.744244D-02 37(1) 0.237426D-02 -0.607218D-05 0.743486D-02 38(1) 0.915469D-02 0.435340D-01 -0.198680D-01 39(1) -0.620434D-03 0.532099D-01 0.134649D-01 40(1) 0.971004D-02 0.490517D-01 0.118585D-01 41(1) 0.575235D-01 -0.317074D-01 0.380605D-01 42(1) -0.546370D-01 -0.113696D-01 0.517783D-01 43(1) -0.243231D-01 -0.183172D-01 -0.254865D-01 44(1) 0.421036D-01 -0.469652D-02 -0.132966D-01 45(1) 0.142942D-01 -0.204117D-02 0.222573D-01 46(1) -0.174103D-01 0.420065D-02 -0.459167D-02 47(1) 0.102808D-01 0.124333D-01 0.971609D-02 48(1) 0.284042D-01 0.138850D-02 0.304154D-02 49(1) -0.378059D-02 0.442686D-02 -0.313600D-02 50(1) 0.722147D-02 -0.354160D-02 -0.436442D-01 51(1) 0.422996D-01 0.714602D-02 -0.341326D-02 52(1) 0.145998D-01 0.134318D-02 -0.716343D-02 53(1) -0.659800D-02 0.438121D-02 0.150680D-01 54(1) -0.368813D-01 -0.112676D-02 -0.804081D-02 55(1) 0.165487D-01 0.171288D-02 0.652136D-02 56(1) -0.235810D-01 0.988205D-03 0.404355D-02 57(1) 0.113620D-01 0.192216D-02 0.118020D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.638468D-03 -0.139034D-02 -0.217418D-02 2(2) 0.973143D-03 0.129726D-02 0.204812D-03 3(2) -0.865114D-03 0.270955D-03 -0.369535D-03 4(2) -0.123461D-02 -0.525997D-03 0.998186D-03 5(2) -0.160442D-03 0.105635D-03 0.132770D-04 6(2) -0.192789D-02 0.905753D-03 -0.133507D-04 7(2) 0.970440D-03 -0.349355D-03 0.377382D-04 8(2) -0.120460D-02 -0.754921D-03 0.138926D-02 9(2) 0.902122D-03 0.459612D-03 -0.546665D-03 10(2) 0.451167D-03 0.691077D-03 -0.902921D-03 11(2) -0.154565D-02 0.492447D-03 -0.741616D-03 12(2) 0.214954D-02 -0.109743D-02 0.387694D-06 13(2) -0.811422D-03 0.882349D-03 -0.125130D-03 14(2) 0.901849D-02 -0.160529D-01 -0.213289D-02 15(2) 0.207215D-02 0.135871D-01 -0.207985D-02 16(2) -0.926654D-02 0.889219D-02 0.304288D-02 17(2) -0.177675D-01 -0.374089D-02 -0.603082D-02 18(2) 0.102134D-02 0.159001D-01 -0.127872D-03 19(2) -0.258947D-02 -0.426128D-02 -0.382871D-02 20(2) -0.226071D-02 -0.137872D-02 0.504569D-02 21(2) -0.115249D-02 -0.503256D-02 0.157549D-03 22(2) -0.141906D-02 0.437459D-04 -0.670170D-05 23(2) 0.221360D-02 -0.121227D-02 0.174118D-03 24(2) 0.304062D-03 -0.432633D-03 0.155538D-03 25(2) 0.850063D-03 -0.362512D-03 -0.342167D-04 26(2) -0.168168D-03 -0.505113D-03 -0.646561D-05 27(2) -0.155749D-03 -0.737241D-03 0.515690D-04 28(2) 0.113450D-02 -0.618689D-03 -0.251287D-04 29(2) -0.337492D-03 -0.101705D-03 0.453908D-04 30(2) -0.109876D-02 0.259049D-03 -0.594714D-04 31(2) -0.952281D-03 0.197293D-03 0.273127D-04 32(2) -0.528073D-03 0.136916D-03 0.334590D-04 33(2) 0.250110D-03 0.786697D-03 -0.828854D-04 34(2) 0.130145D-02 -0.308800D-03 0.434140D-03 35(2) 0.732093D-03 -0.639896D-03 -0.392546D-03 36(2) -0.586000D-05 -0.941222D-04 -0.131131D-03 37(2) -0.435946D-03 -0.568917D-04 0.218768D-04 38(2) -0.895997D-03 0.689858D-03 0.107158D-03 39(2) -0.117038D-03 0.915360D-03 -0.505042D-03 40(2) -0.597822D-03 0.153640D-02 0.280741D-03 41(2) -0.686314D-03 0.216011D-02 -0.227389D-03 42(2) 0.243847D-02 -0.753353D-03 -0.152759D-02 43(2) -0.222177D-02 -0.115808D-02 0.302386D-02 44(2) 0.193109D-02 0.113931D-02 -0.247498D-02 45(2) 0.619845D-02 -0.564979D-02 -0.167314D-03 46(2) 0.275266D-02 -0.398607D-03 0.470935D-02 47(2) 0.288528D-02 -0.121578D-02 -0.676320D-03 48(2) -0.149083D-02 0.155975D-02 0.453839D-03 49(2) 0.247677D-02 -0.447615D-03 0.271889D-02 50(2) -0.258513D-02 0.106092D-02 -0.160220D-03 51(2) -0.668833D-03 0.236128D-03 0.463528D-03 52(2) -0.656621D-03 0.140665D-03 0.189077D-03 53(2) -0.134998D-02 0.288129D-03 0.107518D-04 54(2) 0.121426D-02 0.109444D-02 0.330939D-02 55(2) -0.320209D-03 0.583738D-03 -0.575448D-03 56(2) -0.827511D-03 0.397485D-04 0.134145D-03 57(2) 0.951612D-03 0.330326D-03 -0.740932D-06 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.143613D-03 -0.397982D-04 0.415324D-03 3(1) 1(1) 0.639974D-04 -0.672983D-03 -0.744835D-03 3(1) 2(1) -0.679784D-03 0.369369D-03 -0.126610D-02 4(1) 1(1) -0.251832D-03 -0.271982D-03 0.903030D-04 4(1) 2(1) 0.363079D-04 -0.136467D-03 -0.376910D-03 4(1) 3(1) 0.374607D-03 -0.155689D-04 -0.144721D-02 5(1) 1(1) 0.297650D-03 -0.413418D-03 -0.354864D-03 5(1) 2(1) 0.538038D-03 0.917252D-04 0.421572D-03 5(1) 3(1) -0.266646D-03 -0.238305D-03 -0.283692D-03 5(1) 4(1) -0.250752D-04 -0.608260D-04 0.526598D-04 6(1) 1(1) -0.204603D-03 -0.332853D-04 -0.782746D-04 6(1) 2(1) 0.215138D-03 -0.113117D-03 -0.791745D-04 6(1) 3(1) -0.185769D-03 0.940485D-04 -0.690984D-05 6(1) 4(1) -0.249294D-04 -0.196431D-04 -0.857353D-05 6(1) 5(1) 0.476722D-03 0.919256D-03 0.144721D-02 7(1) 1(1) -0.186983D-03 0.251204D-03 0.684595D-05 7(1) 2(1) 0.513663D-03 -0.535747D-03 -0.144668D-04 7(1) 3(1) 0.946310D-03 -0.879365D-03 0.159502D-03 7(1) 4(1) -0.113263D-03 0.178982D-03 0.637483D-03 7(1) 5(1) -0.107677D-04 0.266770D-04 -0.234579D-04 7(1) 6(1) 0.893257D-05 -0.322135D-04 -0.714117D-04 8(1) 1(1) -0.673187D-04 -0.128694D-03 0.157070D-04 8(1) 2(1) -0.654855D-03 -0.110357D-02 0.278731D-03 8(1) 3(1) 0.379645D-03 0.663709D-03 -0.139557D-03 8(1) 4(1) -0.144474D-03 -0.188962D-03 0.638938D-04 8(1) 5(1) -0.881652D-03 -0.130427D-04 0.429714D-03 8(1) 6(1) -0.798192D-03 0.368295D-03 0.336439D-03 8(1) 7(1) -0.340589D-04 -0.299066D-05 0.502844D-04 9(1) 1(1) 0.105491D-03 0.288130D-03 -0.102486D-03 9(1) 2(1) -0.662620D-04 -0.500901D-04 0.144701D-03 9(1) 3(1) 0.195477D-03 0.228053D-03 0.480383D-03 9(1) 4(1) 0.120982D-02 0.359053D-04 -0.133378D-03 9(1) 5(1) -0.349419D-03 0.222800D-03 -0.196476D-03 9(1) 6(1) 0.168568D-03 -0.212229D-03 0.233098D-03 9(1) 7(1) -0.411827D-04 -0.499784D-04 -0.857447D-03 9(1) 8(1) -0.116250D-04 0.445118D-05 0.108051D-03 10(1) 1(1) 0.550358D-03 0.101803D-02 0.268010D-04 10(1) 2(1) -0.107431D-04 -0.483512D-04 -0.120292D-03 10(1) 3(1) 0.981093D-04 0.432134D-03 -0.192087D-03 10(1) 4(1) -0.229314D-03 0.120080D-03 0.854821D-06 10(1) 5(1) -0.631964D-03 0.773524D-03 -0.314271D-03 10(1) 6(1) 0.395156D-03 -0.488460D-03 0.614155D-03 10(1) 7(1) -0.300011D-04 0.259018D-05 0.276519D-03 10(1) 8(1) -0.489167D-04 0.379604D-04 0.897558D-04 10(1) 9(1) -0.363985D-04 0.405338D-03 -0.467299D-03 11(1) 1(1) -0.984369D-04 -0.509410D-04 0.600892D-03 11(1) 2(1) 0.426586D-05 -0.115134D-03 -0.301197D-03 11(1) 3(1) -0.351807D-04 0.146548D-04 0.338010D-03 11(1) 4(1) 0.202509D-04 0.490404D-05 0.116233D-04 11(1) 5(1) -0.787567D-03 0.837612D-03 0.934269D-04 11(1) 6(1) -0.927754D-03 -0.121595D-02 0.955405D-03 11(1) 7(1) 0.384002D-04 -0.147335D-04 -0.929109D-04 11(1) 8(1) -0.315973D-03 0.289375D-03 0.306878D-03 11(1) 9(1) -0.238823D-03 -0.677444D-04 -0.192002D-04 11(1) 10(1) -0.982878D-03 -0.447411D-03 0.788958D-04 12(1) 1(1) 0.634130D-04 -0.745262D-04 -0.131422D-03 12(1) 2(1) -0.183140D-04 -0.155966D-04 0.211204D-03 12(1) 3(1) -0.295654D-04 -0.167833D-04 0.467883D-03 12(1) 4(1) -0.618300D-03 -0.277677D-03 -0.581598D-04 12(1) 5(1) -0.308471D-04 0.193485D-04 -0.407580D-04 12(1) 6(1) -0.603960D-04 -0.277009D-04 0.462954D-04 12(1) 7(1) 0.782917D-04 0.139572D-03 0.228581D-02 12(1) 8(1) -0.293376D-05 -0.483718D-04 0.732598D-04 12(1) 9(1) -0.730674D-03 0.754312D-04 0.713505D-05 12(1) 10(1) 0.164311D-03 -0.515373D-04 0.365306D-04 12(1) 11(1) -0.119495D-03 0.421200D-04 0.152847D-04 13(1) 1(1) 0.956272D-04 -0.463329D-04 -0.342091D-03 13(1) 2(1) -0.163998D-03 -0.263390D-04 -0.566239D-03 13(1) 3(1) 0.103224D-03 -0.449870D-05 0.932972D-04 13(1) 4(1) -0.137652D-05 0.633369D-04 -0.994264D-04 13(1) 5(1) -0.101066D-02 -0.136738D-02 -0.310337D-03 13(1) 6(1) 0.521366D-03 -0.722625D-03 0.296406D-03 13(1) 7(1) 0.159397D-04 0.125473D-04 -0.502542D-05 13(1) 8(1) 0.374473D-04 0.971298D-04 0.152355D-03 13(1) 9(1) -0.272145D-04 -0.149216D-04 -0.127337D-04 13(1) 10(1) -0.569939D-04 0.342702D-03 -0.120327D-03 13(1) 11(1) 0.262166D-03 0.133921D-02 -0.135781D-03 13(1) 12(1) -0.250341D-05 0.104075D-03 -0.934659D-06 14(1) 1(1) 0.282809D-03 -0.124010D-03 0.858603D-04 14(1) 2(1) -0.644342D-03 0.351913D-03 0.159369D-04 14(1) 3(1) -0.101105D-02 0.487351D-03 -0.269288D-03 14(1) 4(1) 0.206663D-03 -0.133364D-03 -0.129166D-02 14(1) 5(1) -0.616629D-04 -0.123169D-03 0.898545D-04 14(1) 6(1) -0.128236D-03 0.646147D-04 0.291632D-04 14(1) 7(1) 0.648477D-03 -0.469208D-03 0.412088D-04 14(1) 8(1) 0.876894D-04 0.132697D-03 -0.119397D-03 14(1) 9(1) 0.153510D-03 0.157096D-03 0.132859D-02 14(1) 10(1) 0.166157D-03 0.118903D-03 -0.376487D-03 14(1) 11(1) -0.356796D-04 0.649730D-05 0.707412D-04 14(1) 12(1) -0.517329D-05 0.241017D-04 0.414326D-03 14(1) 13(1) -0.277960D-04 0.326314D-04 -0.112143D-03 15(1) 1(1) 0.421089D-04 0.393899D-03 0.159484D-03 15(1) 2(1) 0.268844D-03 0.221639D-03 -0.306899D-03 15(1) 3(1) 0.134069D-03 -0.861135D-04 -0.495495D-03 15(1) 4(1) 0.108911D-02 0.465279D-03 0.166054D-03 15(1) 5(1) -0.477866D-03 -0.771331D-03 0.845648D-03 15(1) 6(1) -0.125224D-02 0.599410D-03 0.203020D-04 15(1) 7(1) -0.423803D-04 0.549469D-04 0.348355D-03 15(1) 8(1) -0.533861D-03 0.928321D-04 0.175300D-03 15(1) 9(1) 0.108190D-02 -0.101388D-03 -0.697577D-04 15(1) 10(1) 0.104492D-03 -0.125519D-03 0.287219D-03 15(1) 11(1) 0.482960D-03 0.903903D-03 0.584275D-03 15(1) 12(1) -0.732681D-04 -0.954853D-04 -0.581316D-05 15(1) 13(1) -0.432975D-03 0.442632D-03 0.198821D-03 15(1) 14(1) -0.421518D-03 0.112019D-01 -0.667330D-02 16(1) 1(1) 0.246455D-03 0.200535D-03 -0.311198D-03 16(1) 2(1) 0.169720D-03 0.171336D-03 0.466186D-03 16(1) 3(1) -0.231792D-03 -0.972750D-04 0.808817D-03 16(1) 4(1) -0.163305D-02 -0.578113D-03 -0.431666D-04 16(1) 5(1) 0.347384D-04 -0.693626D-03 0.424114D-03 16(1) 6(1) -0.615937D-03 0.586752D-03 -0.357807D-03 16(1) 7(1) -0.530749D-04 -0.161407D-04 -0.596197D-03 16(1) 8(1) -0.149038D-03 -0.327047D-04 0.202707D-04 16(1) 9(1) -0.123506D-02 0.298791D-04 0.163438D-03 16(1) 10(1) 0.939011D-03 -0.590686D-04 0.426752D-03 16(1) 11(1) 0.801043D-03 0.509107D-03 0.290636D-03 16(1) 12(1) 0.773737D-04 0.250074D-03 -0.218937D-04 16(1) 13(1) -0.933218D-04 -0.124631D-03 0.803151D-04 16(1) 14(1) 0.872154D-03 0.106386D-01 0.351254D-02 16(1) 15(1) -0.214036D-01 0.107881D-01 0.166811D-02 17(1) 1(1) 0.406948D-04 0.602453D-04 0.127744D-03 17(1) 2(1) 0.844231D-04 0.457474D-04 -0.885799D-04 17(1) 3(1) -0.776235D-04 -0.221716D-04 0.401045D-03 17(1) 4(1) -0.445910D-03 -0.159621D-03 -0.155928D-04 17(1) 5(1) -0.118723D-02 0.509075D-03 0.735342D-04 17(1) 6(1) -0.677235D-03 -0.750771D-03 0.134360D-02 17(1) 7(1) 0.572729D-04 -0.268440D-04 -0.176525D-03 17(1) 8(1) -0.428317D-03 0.242148D-03 0.588643D-03 17(1) 9(1) -0.511281D-03 0.139834D-03 -0.132672D-03 17(1) 10(1) -0.704153D-03 0.686612D-05 -0.436357D-03 17(1) 11(1) -0.183709D-02 0.267944D-03 0.907095D-04 17(1) 12(1) -0.604556D-04 0.987806D-04 0.425485D-04 17(1) 13(1) 0.340298D-03 0.219342D-02 0.649418D-04 17(1) 14(1) -0.369616D-02 -0.755371D-02 -0.291223D-02 17(1) 15(1) 0.191386D-01 0.981359D-02 0.247961D-02 17(1) 16(1) 0.140645D-01 0.621137D-02 -0.159604D-02 18(1) 1(1) 0.147116D-03 0.313640D-03 0.230294D-03 18(1) 2(1) -0.119037D-03 -0.142024D-03 -0.132157D-03 18(1) 3(1) 0.226328D-04 0.161265D-03 -0.100778D-03 18(1) 4(1) -0.353028D-04 -0.652846D-04 0.162961D-04 18(1) 5(1) 0.835160D-04 0.671225D-04 0.415470D-05 18(1) 6(1) -0.819287D-06 -0.380555D-04 -0.954700D-04 18(1) 7(1) -0.434974D-04 -0.139408D-03 -0.206733D-02 18(1) 8(1) -0.546396D-04 -0.846496D-04 0.916803D-04 18(1) 9(1) 0.285170D-03 0.195348D-03 -0.234046D-04 18(1) 10(1) -0.100391D-03 0.829819D-04 -0.257695D-03 18(1) 11(1) 0.181723D-04 -0.165653D-03 0.215826D-04 18(1) 12(1) -0.139593D-02 0.743270D-03 -0.712806D-05 18(1) 13(1) 0.189189D-04 -0.128984D-04 0.382724D-04 18(1) 14(1) -0.132722D-04 -0.248659D-03 0.668563D-04 18(1) 15(1) 0.133406D-03 -0.470243D-03 0.696353D-03 18(1) 16(1) -0.115332D-02 0.145655D-02 0.319261D-03 18(1) 17(1) -0.400797D-03 0.759041D-03 0.159568D-03 19(1) 1(1) 0.592997D-04 0.134454D-03 -0.600603D-05 19(1) 2(1) 0.980214D-03 0.117414D-02 0.470229D-03 19(1) 3(1) -0.278712D-03 -0.708555D-03 -0.231958D-03 19(1) 4(1) 0.255911D-03 0.179677D-03 0.187995D-03 19(1) 5(1) 0.242742D-03 0.539897D-03 0.561222D-04 19(1) 6(1) 0.269881D-03 -0.171385D-03 0.318092D-03 19(1) 7(1) -0.881118D-04 0.142814D-04 -0.278813D-03 19(1) 8(1) 0.974792D-03 0.774739D-03 -0.139210D-02 19(1) 9(1) 0.187860D-03 0.164606D-03 -0.306667D-03 19(1) 10(1) -0.198291D-03 0.163804D-04 -0.459777D-04 19(1) 11(1) -0.309873D-03 -0.631559D-03 -0.798992D-04 19(1) 12(1) -0.209906D-03 0.442673D-04 -0.825188D-04 19(1) 13(1) -0.147532D-03 -0.578809D-03 -0.185540D-03 19(1) 14(1) -0.614395D-04 0.111839D-02 -0.118080D-02 19(1) 15(1) -0.312665D-02 0.142666D-02 -0.182828D-02 19(1) 16(1) -0.184517D-02 0.389074D-03 -0.161339D-02 19(1) 17(1) 0.671245D-03 0.205538D-02 0.552138D-03 19(1) 18(1) -0.691920D-03 0.694830D-03 0.100537D-02 20(1) 1(1) -0.682406D-03 -0.156955D-02 -0.831633D-03 20(1) 2(1) 0.204978D-03 0.126072D-03 0.365312D-04 20(1) 3(1) -0.929899D-04 -0.505619D-03 -0.395556D-03 20(1) 4(1) -0.121909D-03 -0.737780D-04 0.241879D-04 20(1) 5(1) -0.299990D-03 -0.473895D-03 -0.895943D-04 20(1) 6(1) -0.223183D-03 0.189577D-03 0.271525D-03 20(1) 7(1) -0.485241D-04 -0.224851D-04 -0.326013D-03 20(1) 8(1) -0.147441D-03 -0.370750D-04 0.143879D-04 20(1) 9(1) -0.619808D-04 -0.329012D-03 0.269014D-03 20(1) 10(1) 0.197768D-04 -0.690097D-03 0.126647D-02 20(1) 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0.155285D-01 -0.155814D-01 55(1) 46(1) 0.231355D-02 -0.150733D-03 -0.402393D-02 55(1) 47(1) -0.125958D-02 -0.391379D-03 -0.511725D-03 55(1) 48(1) 0.139880D-02 -0.316428D-03 -0.245355D-03 55(1) 49(1) 0.128409D-02 0.285874D-03 -0.706216D-03 55(1) 50(1) 0.117063D-02 -0.913541D-04 -0.447253D-03 55(1) 51(1) 0.367330D-03 0.499224D-05 0.107948D-02 55(1) 52(1) -0.752693D-03 -0.459313D-03 0.508925D-03 55(1) 53(1) -0.214644D-03 -0.284425D-04 0.158475D-03 55(1) 54(1) 0.204718D-02 0.657849D-03 -0.101443D-02 56(1) 1(1) -0.443299D-03 0.451194D-03 -0.495207D-04 56(1) 2(1) 0.615785D-03 -0.358061D-03 -0.283799D-03 56(1) 3(1) 0.983402D-03 -0.163678D-02 0.290959D-04 56(1) 4(1) -0.274844D-03 -0.208538D-03 -0.203948D-02 56(1) 5(1) 0.634843D-03 0.411797D-03 0.396666D-03 56(1) 6(1) -0.239375D-03 -0.500624D-03 0.224995D-03 56(1) 7(1) 0.514615D-03 -0.862337D-03 -0.168407D-03 56(1) 8(1) -0.375024D-03 -0.382430D-03 -0.217467D-03 56(1) 9(1) 0.390099D-03 0.141190D-03 0.627898D-02 56(1) 10(1) -0.237425D-03 -0.162465D-02 -0.227279D-02 56(1) 11(1) -0.160766D-03 0.394201D-03 -0.484602D-03 56(1) 12(1) -0.511580D-02 -0.717493D-02 0.118894D-02 56(1) 13(1) 0.275946D-04 0.269567D-03 0.160087D-02 56(1) 14(1) -0.136017D-02 0.133950D-02 0.943403D-04 56(1) 15(1) 0.154472D-03 0.149587D-03 0.608212D-03 56(1) 16(1) -0.125318D-03 -0.321041D-03 -0.862441D-03 56(1) 17(1) -0.106547D-04 -0.208615D-03 0.145691D-03 56(1) 18(1) 0.198157D-05 -0.471269D-04 -0.953818D-03 56(1) 19(1) -0.427242D-03 -0.543449D-03 -0.294860D-03 56(1) 20(1) -0.584471D-03 -0.368659D-03 -0.224446D-03 56(1) 21(1) -0.590193D-03 -0.228712D-03 -0.338756D-02 56(1) 22(1) 0.573537D-04 0.130664D-03 -0.823518D-04 56(1) 23(1) 0.446168D-03 -0.761904D-04 0.872231D-04 56(1) 24(1) -0.128541D-03 -0.160278D-03 -0.992318D-04 56(1) 25(1) 0.107748D-03 -0.229389D-03 0.163813D-03 56(1) 26(1) -0.154999D-03 0.103724D-03 -0.404213D-03 56(1) 27(1) 0.235174D-03 -0.915552D-03 -0.876107D-04 56(1) 28(1) -0.779629D-03 0.448483D-03 0.849484D-04 56(1) 29(1) 0.390392D-03 -0.302412D-03 -0.218866D-04 56(1) 30(1) -0.256371D-03 -0.361451D-03 0.381385D-03 56(1) 31(1) -0.344886D-03 -0.287910D-03 -0.505066D-03 56(1) 32(1) 0.960980D-04 0.307132D-03 -0.242400D-04 56(1) 33(1) -0.448113D-03 0.738029D-04 -0.710990D-03 56(1) 34(1) 0.125315D-01 0.184122D-01 -0.169821D-02 56(1) 35(1) -0.399642D-03 0.403384D-03 -0.936954D-04 56(1) 36(1) -0.605678D-03 0.943494D-04 0.147649D-03 56(1) 37(1) 0.370708D-04 -0.305556D-03 0.339749D-03 56(1) 38(1) 0.825386D-04 0.411426D-03 0.592898D-03 56(1) 39(1) -0.124737D-03 -0.385035D-03 0.495561D-04 56(1) 40(1) -0.208459D-03 -0.697441D-04 -0.314153D-03 56(1) 41(1) -0.883813D-03 0.350177D-03 -0.214343D-03 56(1) 42(1) 0.828454D-03 0.317041D-02 0.987862D-03 56(1) 43(1) -0.149478D-02 -0.215561D-02 0.221672D-03 56(1) 44(1) 0.596260D-02 -0.302183D-02 0.238311D-02 56(1) 45(1) -0.970298D-04 0.107467D-02 -0.391326D-03 56(1) 46(1) -0.739080D-03 0.277908D-03 0.578982D-03 56(1) 47(1) 0.411684D-03 -0.221000D-03 0.551458D-04 56(1) 48(1) -0.618839D-04 -0.227505D-04 -0.577599D-03 56(1) 49(1) -0.259300D-01 -0.862783D-03 0.333027D-04 56(1) 50(1) -0.108087D-02 -0.239978D-02 -0.936605D-04 56(1) 51(1) 0.131695D-03 -0.519210D-02 -0.354677D-03 56(1) 52(1) -0.965909D-03 -0.993570D-04 -0.433635D-03 56(1) 53(1) 0.721630D-03 0.810053D-03 0.530684D-05 56(1) 54(1) 0.308469D-03 0.246872D-03 0.139676D-02 56(1) 55(1) -0.509778D-03 0.366203D-03 0.466569D-03 57(1) 1(1) 0.651764D-03 0.404036D-04 -0.623718D-03 57(1) 2(1) 0.730888D-03 -0.905480D-03 0.580015D-03 57(1) 3(1) 0.317478D-03 -0.106209D-03 -0.549718D-03 57(1) 4(1) 0.162578D-03 0.684684D-03 -0.831558D-03 57(1) 5(1) -0.828291D-03 0.776180D-03 0.270707D-03 57(1) 6(1) 0.850388D-03 0.165377D-02 -0.151868D-03 57(1) 7(1) 0.108333D-03 -0.332363D-03 0.371362D-03 57(1) 8(1) -0.160431D-03 -0.841226D-03 -0.809474D-03 57(1) 9(1) -0.173103D-02 -0.115996D-02 0.560047D-02 57(1) 10(1) 0.375013D-03 -0.299979D-02 -0.976971D-03 57(1) 11(1) 0.148096D-02 -0.511470D-03 -0.162405D-07 57(1) 12(1) 0.637056D-03 0.172834D-03 -0.119808D-02 57(1) 13(1) 0.782106D-03 -0.292532D-03 0.756304D-03 57(1) 14(1) -0.468454D-03 0.533675D-03 -0.142683D-03 57(1) 15(1) 0.166165D-03 -0.412484D-03 0.179692D-03 57(1) 16(1) 0.357919D-03 0.317665D-03 -0.398544D-03 57(1) 17(1) -0.319144D-03 0.191467D-03 0.120107D-03 57(1) 18(1) 0.113022D-03 0.382001D-03 -0.307700D-03 57(1) 19(1) 0.391160D-03 0.870265D-03 -0.201798D-03 57(1) 20(1) -0.711531D-03 -0.456311D-03 -0.422213D-04 57(1) 21(1) 0.500508D-03 0.179915D-03 -0.852650D-03 57(1) 22(1) -0.457090D-03 -0.179242D-03 -0.281325D-03 57(1) 23(1) -0.177013D-03 -0.275542D-04 0.844208D-04 57(1) 24(1) 0.137903D-02 0.265234D-04 0.497056D-03 57(1) 25(1) 0.172965D-03 0.570610D-03 -0.505037D-03 57(1) 26(1) 0.350700D-03 -0.296665D-03 -0.137221D-03 57(1) 27(1) 0.873691D-04 -0.361023D-03 0.155128D-03 57(1) 28(1) 0.527348D-02 0.326930D-02 0.237596D-02 57(1) 29(1) -0.774415D-03 0.313060D-03 0.404740D-03 57(1) 30(1) 0.976831D-03 0.140612D-02 0.669971D-03 57(1) 31(1) 0.303452D-03 0.305080D-03 -0.234292D-04 57(1) 32(1) -0.180181D-02 -0.148277D-03 -0.168061D-03 57(1) 33(1) -0.651037D-03 0.741831D-03 -0.223369D-03 57(1) 34(1) 0.878659D-03 -0.884256D-03 0.388389D-05 57(1) 35(1) -0.107901D-02 -0.130071D-02 -0.865946D-04 57(1) 36(1) -0.597958D-03 0.263399D-03 0.169065D-03 57(1) 37(1) -0.121562D-02 -0.871004D-03 -0.332950D-02 57(1) 38(1) 0.258018D-02 0.322973D-03 0.391661D-02 57(1) 39(1) -0.265627D-03 0.299337D-03 0.254354D-03 57(1) 40(1) 0.145762D-02 -0.124785D-03 0.100259D-03 57(1) 41(1) 0.320718D-02 0.289557D-01 0.835078D-02 57(1) 42(1) -0.474191D-04 -0.495964D-03 0.117754D-02 57(1) 43(1) 0.817078D-02 -0.108092D-03 -0.743841D-03 57(1) 44(1) -0.137110D-01 0.337938D-02 -0.508975D-02 57(1) 45(1) 0.221319D-02 0.607205D-03 0.920200D-03 57(1) 46(1) 0.400113D-02 0.342740D-03 0.231272D-02 57(1) 47(1) 0.385345D-03 0.454209D-03 -0.664981D-03 57(1) 48(1) -0.115218D-02 -0.566482D-03 -0.198498D-04 57(1) 49(1) 0.166488D-01 0.644990D-03 0.138699D-02 57(1) 50(1) -0.489360D-03 0.819464D-04 0.166846D-02 57(1) 51(1) 0.104320D-03 0.478984D-02 -0.690535D-03 57(1) 52(1) 0.148386D-02 -0.363952D-03 0.889295D-03 57(1) 53(1) 0.146979D-03 0.763513D-03 -0.449337D-04 57(1) 54(1) -0.409955D-03 -0.139512D-03 0.139444D-02 57(1) 55(1) -0.658438D-04 -0.326203D-03 0.126447D-03 57(1) 56(1) 0.644302D-03 0.264165D-03 0.286759D-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) 3083.420 2949.645 18.74673397 27.43694260 2(1) 3082.390 2923.008 31.81045950 11.37512881 3(1) 3080.484 2973.869 23.05906187 21.76504415 4(1) 3076.467 2945.843 36.18211717 25.58028935 5(1) 3058.354 2912.894 47.88711932 61.05171839 6(1) 3053.171 2919.926 47.19739368 44.01582938 7(1) 3043.080 2895.618 3.72345091 3.31357677 8(1) 3027.616 2900.917 14.01951112 15.75359021 9(1) 3022.259 2870.136 40.41455486 2.81761164 10(1) 3019.410 2906.352 15.24302090 11.70807980 11(1) 3014.227 2834.636 28.85651143 7.14352239 12(1) 3012.275 2907.575 11.49337576 10.37312371 13(1) 3007.658 2850.375 17.44648015 20.17370971 14(1) 1510.477 1467.408 9.12533288 4.18277352 15(1) 1506.559 1479.170 0.94508822 2.27979428 16(1) 1503.062 1471.575 7.84446875 4.61966003 17(1) 1496.922 1451.389 4.32938667 3.54113763 18(1) 1456.945 1431.944 6.91304954 2.75075164 19(1) 1453.839 1414.282 8.49217506 20.48004805 20(1) 1450.287 1418.104 7.75956375 5.21675762 21(1) 1417.891 1389.734 1.07579226 0.91033207 22(1) 1351.036 1319.868 0.81827317 0.22635231 23(1) 1345.385 1316.571 1.54469930 1.43431525 24(1) 1288.150 1261.627 2.66432179 1.16463198 25(1) 1283.662 1251.709 7.09994114 4.41259138 26(1) 1275.780 1248.508 3.66316894 2.53693227 27(1) 1263.135 1236.489 1.49637884 0.98160373 28(1) 1225.618 1201.672 0.49837013 0.37178365 29(1) 1182.197 1154.502 3.69101035 2.70731676 30(1) 1105.251 1086.628 45.28272915 24.14507880 31(1) 1052.963 1037.275 22.85590313 11.05350280 32(1) 1024.039 996.156 13.75479875 11.75021430 33(1) 1021.180 1004.398 6.87405727 8.46545122 34(1) 981.635 965.869 10.67974248 3.91054185 35(1) 979.595 961.496 1.78994428 8.30535905 36(1) 953.288 937.337 2.15759049 1.53298926 37(1) 930.615 919.259 1.75445945 0.90680603 38(1) 865.245 847.980 29.23630266 32.59712123 39(1) 851.313 835.725 30.28552420 40.77717684 40(1) 847.258 830.963 81.30655937 35.53890308 41(1) 788.686 776.305 79.12269240 72.44883549 42(1) 741.978 730.960 58.00834664 68.60232430 43(1) 710.122 698.582 29.52095936 17.83700858 44(1) 707.656 690.035 37.77041298 22.03126690 45(1) 647.828 638.078 7.94255630 7.27323845 46(1) 594.160 586.634 4.14310441 3.24756799 47(1) 498.540 497.393 2.71741496 2.85693074 48(1) 401.702 399.492 11.01113002 5.29183723 49(1) 330.122 324.749 0.48826474 0.22994796 50(1) 283.544 290.768 6.95145705 9.27385428 51(1) 264.121 247.242 3.17428023 7.41504171 52(1) 251.698 235.083 5.73055432 1.01369278 53(1) 208.125 202.074 2.35460222 0.94825901 54(1) 148.160 160.425 1.12923639 3.70506966 55(1) 143.620 116.501 0.91048421 0.60244120 56(1) 69.455 41.583 0.16900169 0.38611686 57(1) 60.340 22.840 0.26980255 0.10063537 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6166.839 5813.265 0.66536020 2(2) 6164.780 5801.783 0.25103153 3(2) 6160.969 5868.557 0.09108210 4(2) 6152.935 5830.768 0.26413435 5(2) 6116.708 5843.184 0.00350838 6(2) 6106.342 5788.539 0.42532972 7(2) 6086.161 5783.793 0.09977284 8(2) 6055.232 5704.950 0.36501944 9(2) 6044.518 5738.095 0.12302205 10(2) 6038.819 5755.671 0.13947695 11(2) 6028.453 5717.442 0.29457582 12(2) 6024.550 5656.589 0.53357752 13(2) 6015.315 5663.916 0.13323576 14(2) 3020.953 2960.620 16.47271425 15(2) 3013.119 2936.087 9.18749718 16(2) 3006.124 2952.691 8.32952932 17(2) 2993.844 2926.992 17.35073294 18(2) 2913.890 2818.420 11.58713473 19(2) 2907.679 2806.886 1.79651338 20(2) 2900.574 2825.089 1.48552596 21(2) 2835.783 2750.644 1.18842873 22(2) 2702.072 2632.693 0.08593689 23(2) 2690.771 2619.859 0.27152578 24(2) 2576.301 2521.401 0.01240544 25(2) 2567.324 2499.636 0.03461770 26(2) 2551.560 2487.414 0.01141825 27(2) 2526.269 2469.036 0.02280842 28(2) 2451.237 2400.991 0.06495193 29(2) 2364.394 2305.811 0.00471631 30(2) 2210.501 2170.334 0.04491458 31(2) 2105.925 2073.786 0.03178671 32(2) 2048.079 1986.743 0.00961110 33(2) 2042.360 1990.845 0.02219132 34(2) 1963.270 1930.203 0.06181554 35(2) 1959.190 1932.394 0.03440770 36(2) 1906.575 1872.920 0.00079128 37(2) 1861.229 1838.304 0.00576830 38(2) 1730.490 1694.513 0.03540447 39(2) 1702.626 1669.568 0.02992065 40(2) 1694.515 1660.337 0.07519765 41(2) 1577.371 1549.448 0.13019674 42(2) 1483.956 1457.038 0.20875318 43(2) 1420.245 1391.397 0.34747468 44(2) 1415.313 1382.944 0.24976909 45(2) 1295.657 1275.984 1.45406181 46(2) 1188.321 1172.314 0.56790389 47(2) 997.079 995.263 0.16537058 48(2) 803.403 798.371 0.06285235 49(2) 660.245 645.722 0.14354288 50(2) 567.088 551.300 0.06994146 51(2) 528.242 506.846 0.00589289 52(2) 503.395 479.675 0.00378055 53(2) 416.250 382.277 0.01179681 54(2) 296.321 309.701 0.06833033 55(2) 287.240 243.939 0.00305926 56(2) 138.909 78.370 0.00089391 57(2) 120.681 52.310 0.00085956 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6165.809 5881.612 0.01854494 3(1) 1(1) 6163.904 5870.230 0.09618305 3(1) 2(1) 6162.874 5835.506 0.20804830 4(1) 1(1) 6159.887 5883.898 0.01386844 4(1) 2(1) 6158.857 5870.460 0.01540108 4(1) 3(1) 6156.952 5859.163 0.21206445 5(1) 1(1) 6141.773 5858.331 0.03656672 5(1) 2(1) 6140.744 5851.760 0.04507184 5(1) 3(1) 6138.838 5859.461 0.01977201 5(1) 4(1) 6134.821 5862.174 0.00067418 6(1) 1(1) 6136.591 5866.906 0.00466470 6(1) 2(1) 6135.561 5859.827 0.00620121 6(1) 3(1) 6133.655 5864.849 0.00412225 6(1) 4(1) 6129.638 5866.173 0.00010268 6(1) 5(1) 6111.525 5777.918 0.29630250 7(1) 1(1) 6126.500 5844.352 0.00928578 7(1) 2(1) 6125.470 5833.922 0.05206369 7(1) 3(1) 6123.565 5826.415 0.15985634 7(1) 4(1) 6119.548 5837.648 0.04265898 7(1) 5(1) 6101.434 5820.667 0.00012988 7(1) 6(1) 6096.251 5824.499 0.00058642 8(1) 1(1) 6111.036 5834.740 0.00201644 8(1) 2(1) 6110.006 5786.487 0.16158867 8(1) 3(1) 6108.100 5819.455 0.05693241 8(1) 4(1) 6104.083 5831.629 0.00572878 8(1) 5(1) 6085.970 5802.979 0.09041580 8(1) 6(1) 6080.787 5801.967 0.08324116 8(1) 7(1) 6070.696 5790.677 0.00034673 9(1) 1(1) 6105.678 5824.436 0.00987080 9(1) 2(1) 6104.649 5809.997 0.00261921 9(1) 3(1) 6102.743 5783.903 0.03006527 9(1) 4(1) 6098.726 5761.194 0.13833554 9(1) 5(1) 6080.613 5805.613 0.01977514 9(1) 6(1) 6075.430 5809.001 0.01202152 9(1) 7(1) 6065.339 5779.664 0.06920610 9(1) 8(1) 6049.875 5776.603 0.00110666 10(1) 1(1) 6102.829 5811.993 0.12612097 10(1) 2(1) 6101.799 5839.065 0.00160024 10(1) 3(1) 6099.894 5836.570 0.02204750 10(1) 4(1) 6095.877 5837.113 0.00633376 10(1) 5(1) 6077.763 5811.724 0.10319632 10(1) 6(1) 6072.581 5811.880 0.07265252 10(1) 7(1) 6062.490 5800.642 0.00726782 10(1) 8(1) 6047.026 5792.035 0.00111524 10(1) 9(1) 6041.668 5769.446 0.03587681 11(1) 1(1) 6097.646 5822.727 0.03520523 11(1) 2(1) 6096.616 5820.852 0.00980283 11(1) 3(1) 6094.711 5823.893 0.01091227 11(1) 4(1) 6090.694 5824.222 0.00005369 11(1) 5(1) 6072.580 5756.912 0.12404768 11(1) 6(1) 6067.398 5773.458 0.30405547 11(1) 7(1) 6057.307 5782.278 0.00096674 11(1) 8(1) 6041.843 5770.768 0.02595653 11(1) 9(1) 6036.486 5766.464 0.00578922 11(1) 10(1) 6033.636 5761.696 0.10939613 12(1) 1(1) 6095.695 5820.636 0.00253060 12(1) 2(1) 6094.665 5812.136 0.00425297 12(1) 3(1) 6092.760 5808.529 0.02070072 12(1) 4(1) 6088.743 5815.550 0.04358369 12(1) 5(1) 6070.629 5796.458 0.00028040 12(1) 6(1) 6065.446 5800.311 0.00061603 12(1) 7(1) 6055.356 5666.772 0.48183403 12(1) 8(1) 6039.891 5766.546 0.00072050 12(1) 9(1) 6034.534 5760.435 0.05033899 12(1) 10(1) 6031.685 5776.981 0.00289907 12(1) 11(1) 6026.502 5758.042 0.00151869 13(1) 1(1) 6091.077 5815.051 0.01208363 13(1) 2(1) 6090.047 5807.124 0.03274665 13(1) 3(1) 6088.142 5812.183 0.00182408 13(1) 4(1) 6084.125 5813.379 0.00130849 13(1) 5(1) 6066.011 5754.991 0.27842309 13(1) 6(1) 6060.829 5785.109 0.08261735 13(1) 7(1) 6050.738 5771.673 0.00004082 13(1) 8(1) 6035.274 5758.151 0.00317498 13(1) 9(1) 6029.916 5757.469 0.00010493 13(1) 10(1) 6027.067 5770.343 0.01263115 13(1) 11(1) 6021.884 5705.870 0.17377369 13(1) 12(1) 6019.933 5747.404 0.00100880 14(1) 1(1) 4593.896 4417.199 0.00734863 14(1) 2(1) 4592.866 4410.388 0.03851617 14(1) 3(1) 4590.961 4411.689 0.09518023 14(1) 4(1) 4586.944 4402.037 0.12324600 14(1) 5(1) 4568.830 4392.855 0.00192406 14(1) 6(1) 4563.648 4396.750 0.00152869 14(1) 7(1) 4553.557 4372.593 0.04548680 14(1) 8(1) 4538.093 4363.087 0.00279471 14(1) 9(1) 4532.735 4342.706 0.12752954 14(1) 10(1) 4529.886 4372.561 0.01299275 14(1) 11(1) 4524.703 4355.575 0.00044575 14(1) 12(1) 4522.752 4347.649 0.01212916 14(1) 13(1) 4518.134 4342.902 0.00101370 15(1) 1(1) 4589.979 4413.741 0.01303479 15(1) 2(1) 4588.949 4407.252 0.01538684 15(1) 3(1) 4587.044 4408.550 0.01934064 15(1) 4(1) 4583.027 4409.688 0.10213340 15(1) 5(1) 4564.913 4384.166 0.10922480 15(1) 6(1) 4559.730 4393.765 0.13716960 15(1) 7(1) 4549.640 4369.052 0.00892663 15(1) 8(1) 4534.175 4361.230 0.02290798 15(1) 9(1) 4528.818 4351.670 0.08355411 15(1) 10(1) 4525.969 4369.767 0.00772523 15(1) 11(1) 4520.786 4342.413 0.09786416 15(1) 12(1) 4518.835 4345.038 0.00102165 15(1) 13(1) 4514.217 4331.067 0.02966262 15(1) 14(1) 3017.036 2938.172 8.09797949 16(1) 1(1) 4586.482 4410.908 0.01412892 16(1) 2(1) 4585.452 4403.388 0.01964495 16(1) 3(1) 4583.547 4402.382 0.05114354 16(1) 4(1) 4579.529 4404.894 0.21420897 16(1) 5(1) 4561.416 4384.160 0.04701438 16(1) 6(1) 4556.233 4390.056 0.06054866 16(1) 7(1) 4546.143 4365.608 0.02534696 16(1) 8(1) 4530.678 4357.212 0.00167178 16(1) 9(1) 4525.321 4344.594 0.10926232 16(1) 10(1) 4522.472 4366.546 0.07547465 16(1) 11(1) 4517.289 4342.828 0.06929639 16(1) 12(1) 4515.337 4343.502 0.00485362 16(1) 13(1) 4510.720 4335.432 0.00215487 16(1) 14(1) 3013.539 2931.808 5.99546620 16(1) 15(1) 3009.621 2940.601 27.49033113 17(1) 1(1) 4580.342 4406.825 0.00154176 17(1) 2(1) 4579.312 4400.643 0.00121623 17(1) 3(1) 4577.406 4402.976 0.01193270 17(1) 4(1) 4573.389 4403.431 0.01601315 17(1) 5(1) 4555.276 4375.038 0.11860833 17(1) 6(1) 4550.093 4383.160 0.20070516 17(1) 7(1) 4540.002 4361.916 0.00248375 17(1) 8(1) 4524.538 4353.230 0.04149379 17(1) 9(1) 4519.181 4350.833 0.02103615 17(1) 10(1) 4516.332 4364.827 0.04850972 17(1) 11(1) 4511.149 4334.281 0.24249925 17(1) 12(1) 4509.197 4338.188 0.00106945 17(1) 13(1) 4504.580 4319.037 0.34489693 17(1) 14(1) 3007.399 2932.758 3.76153738 17(1) 15(1) 3003.481 2970.602 22.54938398 17(1) 16(1) 2999.984 2924.152 11.31464649 18(1) 1(1) 4540.365 4371.687 0.01225108 18(1) 2(1) 4539.335 4365.397 0.00366236 18(1) 3(1) 4537.429 4366.932 0.00259359 18(1) 4(1) 4533.412 4368.754 0.00040849 18(1) 5(1) 4515.299 4347.687 0.00080951 18(1) 6(1) 4510.116 4351.513 0.00074439 18(1) 7(1) 4500.026 4310.452 0.29982080 18(1) 8(1) 4484.561 4317.776 0.00129750 18(1) 9(1) 4479.204 4312.960 0.00838346 18(1) 10(1) 4476.355 4328.536 0.00584406 18(1) 11(1) 4471.172 4309.567 0.00197064 18(1) 12(1) 4469.220 4276.186 0.17319975 18(1) 13(1) 4464.603 4298.775 0.00013847 18(1) 14(1) 2967.422 2898.824 0.00312071 18(1) 15(1) 2963.504 2896.156 0.03394828 18(1) 16(1) 2960.007 2892.887 0.16647800 18(1) 17(1) 2953.867 2889.010 0.03566155 19(1) 1(1) 4537.259 4361.398 0.00152774 19(1) 2(1) 4536.229 4342.933 0.18008310 19(1) 3(1) 4534.324 4354.227 0.04467234 19(1) 4(1) 4530.307 4357.868 0.00939425 19(1) 5(1) 4512.193 4336.655 0.02483009 19(1) 6(1) 4507.010 4340.753 0.01429731 19(1) 7(1) 4496.920 4316.272 0.00599056 19(1) 8(1) 4481.455 4283.838 0.24199914 19(1) 9(1) 4476.098 4302.521 0.01089940 19(1) 10(1) 4473.249 4317.978 0.00291603 19(1) 11(1) 4468.066 4299.217 0.03489952 19(1) 12(1) 4466.115 4292.572 0.00367242 19(1) 13(1) 4461.497 4287.773 0.02716438 19(1) 14(1) 2964.316 2888.313 0.12389688 19(1) 15(1) 2960.399 2883.876 0.70771525 19(1) 16(1) 2956.901 2882.036 0.28745488 19(1) 17(1) 2950.761 2877.722 0.23207994 19(1) 18(1) 2910.784 2842.429 0.09078703 20(1) 1(1) 4533.707 4352.169 0.25518999 20(1) 2(1) 4532.677 4360.519 0.00418353 20(1) 3(1) 4530.772 4362.053 0.02972242 20(1) 4(1) 4526.755 4363.052 0.00147600 20(1) 5(1) 4508.641 4341.752 0.02268211 20(1) 6(1) 4503.458 4345.689 0.01122302 20(1) 7(1) 4493.368 4320.906 0.00763721 20(1) 8(1) 4477.903 4312.062 0.00162847 20(1) 9(1) 4472.546 4307.666 0.01286767 20(1) 10(1) 4469.697 4324.820 0.14571563 20(1) 11(1) 4464.514 4303.316 0.07190811 20(1) 12(1) 4462.562 4297.582 0.00613873 20(1) 13(1) 4457.945 4293.072 0.00303753 20(1) 14(1) 2960.764 2893.657 0.01203065 20(1) 15(1) 2956.847 2888.620 0.67730129 20(1) 16(1) 2953.349 2887.323 0.09234526 20(1) 17(1) 2947.209 2882.750 0.16336683 20(1) 18(1) 2907.232 2846.182 0.22603605 20(1) 19(1) 2904.126 2837.934 0.02258030 21(1) 1(1) 4501.311 4334.351 0.01519147 21(1) 2(1) 4500.281 4327.044 0.03927724 21(1) 3(1) 4498.376 4327.311 0.14637675 21(1) 4(1) 4494.359 4325.855 0.37764722 21(1) 5(1) 4476.245 4310.095 0.00203154 21(1) 6(1) 4471.062 4313.932 0.00021045 21(1) 7(1) 4460.972 4289.133 0.14817723 21(1) 8(1) 4445.508 4280.074 0.00093720 21(1) 9(1) 4440.150 4257.405 0.24590271 21(1) 10(1) 4437.301 4292.857 0.05248064 21(1) 11(1) 4432.118 4271.996 0.00558430 21(1) 12(1) 4430.167 4265.288 0.09679772 21(1) 13(1) 4425.549 4261.254 0.00135387 21(1) 14(1) 2928.368 2857.204 0.51812492 21(1) 15(1) 2924.451 2857.305 0.18833113 21(1) 16(1) 2920.954 2852.334 0.48228203 21(1) 17(1) 2914.813 2851.154 0.02907299 21(1) 18(1) 2874.837 2816.007 0.03509530 21(1) 19(1) 2871.731 2805.533 0.02745212 21(1) 20(1) 2868.179 2810.712 0.00962621 22(1) 1(1) 4434.456 4264.811 0.00526740 22(1) 2(1) 4433.426 4258.898 0.00610936 22(1) 3(1) 4431.520 4261.822 0.00121383 22(1) 4(1) 4427.503 4262.208 0.00099194 22(1) 5(1) 4409.390 4239.962 0.02465560 22(1) 6(1) 4404.207 4245.468 0.00149709 22(1) 7(1) 4394.116 4220.508 0.00036878 22(1) 8(1) 4378.652 4211.058 0.01223079 22(1) 9(1) 4373.295 4206.557 0.00174824 22(1) 10(1) 4370.446 4222.147 0.00134037 22(1) 11(1) 4365.263 4205.905 0.08087299 22(1) 12(1) 4363.311 4196.408 0.00080398 22(1) 13(1) 4358.693 4198.172 0.02474537 22(1) 14(1) 2861.512 2792.837 0.00100793 22(1) 15(1) 2857.595 2788.353 0.09492012 22(1) 16(1) 2854.098 2786.211 0.03839051 22(1) 17(1) 2847.958 2780.979 0.14760225 22(1) 18(1) 2807.981 2747.640 0.00230454 22(1) 19(1) 2804.875 2736.324 0.01678673 22(1) 20(1) 2801.323 2741.275 0.01956177 22(1) 21(1) 2768.927 2710.001 0.00051200 23(1) 1(1) 4428.805 4261.093 0.01517389 23(1) 2(1) 4427.775 4255.344 0.01509058 23(1) 3(1) 4425.870 4258.001 0.01187534 23(1) 4(1) 4421.853 4258.308 0.00021163 23(1) 5(1) 4403.739 4234.406 0.00545506 23(1) 6(1) 4398.556 4239.043 0.01028445 23(1) 7(1) 4388.466 4216.610 0.00617367 23(1) 8(1) 4373.001 4207.151 0.03032569 23(1) 9(1) 4367.644 4202.659 0.00231810 23(1) 10(1) 4364.795 4218.536 0.03805417 23(1) 11(1) 4359.612 4203.924 0.02520868 23(1) 12(1) 4357.661 4192.501 0.00396478 23(1) 13(1) 4353.043 4190.748 0.07970565 23(1) 14(1) 2855.862 2788.923 0.00403840 23(1) 15(1) 2851.945 2784.828 0.17000506 23(1) 16(1) 2848.448 2782.499 0.05850234 23(1) 17(1) 2842.307 2777.717 0.08417331 23(1) 18(1) 2802.330 2743.743 0.00065816 23(1) 19(1) 2799.225 2732.673 0.03218093 23(1) 20(1) 2795.673 2737.494 0.02938274 23(1) 21(1) 2763.277 2706.082 0.00019503 23(1) 22(1) 2696.421 2624.764 0.37243405 24(1) 1(1) 4371.570 4206.954 0.00867611 24(1) 2(1) 4370.540 4200.879 0.00853225 24(1) 3(1) 4368.635 4203.633 0.00834352 24(1) 4(1) 4364.618 4203.879 0.00428713 24(1) 5(1) 4346.504 4181.757 0.00197465 24(1) 6(1) 4341.321 4185.279 0.01256520 24(1) 7(1) 4331.231 4162.112 0.00371993 24(1) 8(1) 4315.766 4151.478 0.01357738 24(1) 9(1) 4310.409 4148.057 0.01551285 24(1) 10(1) 4307.560 4162.092 0.01129521 24(1) 11(1) 4302.377 4142.677 0.01060956 24(1) 12(1) 4300.426 4138.373 0.00267909 24(1) 13(1) 4295.808 4132.119 0.08238649 24(1) 14(1) 2798.627 2734.535 0.00095821 24(1) 15(1) 2794.710 2730.430 0.04704641 24(1) 16(1) 2791.213 2728.014 0.01096457 24(1) 17(1) 2785.072 2723.618 0.02325840 24(1) 18(1) 2745.096 2689.267 0.01389293 24(1) 19(1) 2741.990 2677.704 0.01156291 24(1) 20(1) 2738.438 2682.150 0.02693877 24(1) 21(1) 2706.042 2651.621 0.00253232 24(1) 22(1) 2639.186 2578.785 0.05815633 24(1) 23(1) 2633.536 2574.135 0.10985965 25(1) 1(1) 4367.082 4196.165 0.00648625 25(1) 2(1) 4366.052 4190.340 0.00326540 25(1) 3(1) 4364.147 4193.120 0.00071518 25(1) 4(1) 4360.130 4193.466 0.00406114 25(1) 5(1) 4342.016 4171.131 0.00344823 25(1) 6(1) 4336.833 4174.320 0.00111882 25(1) 7(1) 4326.743 4151.702 0.00283489 25(1) 8(1) 4311.278 4142.747 0.00401356 25(1) 9(1) 4305.921 4137.847 0.00804334 25(1) 10(1) 4303.072 4153.730 0.00979695 25(1) 11(1) 4297.889 4133.633 0.01039588 25(1) 12(1) 4295.937 4127.866 0.00136753 25(1) 13(1) 4291.320 4122.620 0.00134321 25(1) 14(1) 2794.139 2724.087 0.00281328 25(1) 15(1) 2790.222 2720.047 0.14095845 25(1) 16(1) 2786.724 2717.655 0.03540344 25(1) 17(1) 2780.584 2712.559 0.02820079 25(1) 18(1) 2740.607 2678.831 0.01453938 25(1) 19(1) 2737.502 2667.384 0.04320298 25(1) 20(1) 2733.949 2672.471 0.02938501 25(1) 21(1) 2701.554 2641.198 0.00084908 25(1) 22(1) 2634.698 2569.201 0.01846003 25(1) 23(1) 2629.048 2561.591 0.12210748 25(1) 24(1) 2571.813 2510.589 0.00596495 26(1) 1(1) 4359.200 4193.698 0.01286341 26(1) 2(1) 4358.170 4187.654 0.01922741 26(1) 3(1) 4356.264 4189.982 0.03787493 26(1) 4(1) 4352.247 4189.302 0.13101329 26(1) 5(1) 4334.134 4169.072 0.00225969 26(1) 6(1) 4328.951 4172.850 0.00913069 26(1) 7(1) 4318.860 4145.820 0.01155841 26(1) 8(1) 4303.396 4139.090 0.01034736 26(1) 9(1) 4298.039 4133.967 0.16458216 26(1) 10(1) 4295.190 4149.994 0.03095613 26(1) 11(1) 4290.007 4130.937 0.00058796 26(1) 12(1) 4288.055 4129.971 0.08674898 26(1) 13(1) 4283.438 4120.067 0.00533850 26(1) 14(1) 2786.257 2718.904 0.03120720 26(1) 15(1) 2782.339 2716.854 0.00597857 26(1) 16(1) 2778.842 2712.739 0.07812913 26(1) 17(1) 2772.702 2710.226 0.00549520 26(1) 18(1) 2732.725 2673.785 0.25450543 26(1) 19(1) 2729.619 2664.910 0.00248265 26(1) 20(1) 2726.067 2669.867 0.01174864 26(1) 21(1) 2693.671 2635.224 0.05368701 26(1) 22(1) 2626.816 2568.704 0.00517290 26(1) 23(1) 2621.165 2564.742 0.00795034 26(1) 24(1) 2563.930 2509.610 0.00630807 26(1) 25(1) 2559.442 2499.297 0.00327927 27(1) 1(1) 4346.554 4181.778 0.00936916 27(1) 2(1) 4345.524 4175.500 0.05475202 27(1) 3(1) 4343.619 4177.357 0.16781022 27(1) 4(1) 4339.602 4177.834 0.07799482 27(1) 5(1) 4321.488 4157.255 0.00125305 27(1) 6(1) 4316.305 4161.065 0.00046691 27(1) 7(1) 4306.215 4134.355 0.01464814 27(1) 8(1) 4290.751 4127.291 0.00021728 27(1) 9(1) 4285.393 4121.720 0.20428597 27(1) 10(1) 4282.544 4138.066 0.02976684 27(1) 11(1) 4277.361 4119.133 0.00141906 27(1) 12(1) 4275.410 4107.154 0.00479367 27(1) 13(1) 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2114.447 2072.370 0.00082315 39(1) 28(1) 2076.931 2035.818 0.00175003 39(1) 29(1) 2033.510 1990.047 0.06649685 39(1) 30(1) 1956.563 1921.682 0.05813854 39(1) 31(1) 1904.275 1872.410 0.01347644 39(1) 32(1) 1875.352 1828.267 0.05094260 39(1) 33(1) 1872.493 1834.358 0.00190772 39(1) 34(1) 1832.948 1801.017 0.00334058 39(1) 35(1) 1830.908 1803.427 0.00318059 39(1) 36(1) 1804.600 1771.208 0.01347261 39(1) 37(1) 1781.927 1753.870 0.00747020 39(1) 38(1) 1716.558 1682.034 0.03413310 40(1) 1(1) 3930.677 3775.253 0.06402972 40(1) 2(1) 3929.647 3768.622 0.02452116 40(1) 3(1) 3927.742 3771.939 0.03558221 40(1) 4(1) 3923.725 3772.563 0.00082753 40(1) 5(1) 3905.611 3751.631 0.04214976 40(1) 6(1) 3900.429 3755.417 0.08430113 40(1) 7(1) 3890.338 3731.024 0.01954983 40(1) 8(1) 3874.874 3720.749 0.08624829 40(1) 9(1) 3869.517 3716.860 0.00951236 40(1) 10(1) 3866.667 3732.204 0.03615659 40(1) 11(1) 3861.484 3713.614 0.04010079 40(1) 12(1) 3859.533 3706.902 0.03359918 40(1) 13(1) 3854.915 3702.799 0.01428742 40(1) 14(1) 2357.734 2303.256 0.00359090 40(1) 15(1) 2353.817 2299.772 0.00829031 40(1) 16(1) 2350.320 2297.131 0.00390766 40(1) 17(1) 2344.180 2292.764 0.01006219 40(1) 18(1) 2304.203 2258.022 0.00499281 40(1) 19(1) 2301.097 2247.491 0.02749920 40(1) 20(1) 2297.545 2252.003 0.02523934 40(1) 21(1) 2265.149 2220.432 0.00353959 40(1) 22(1) 2198.294 2151.432 0.01530052 40(1) 23(1) 2192.643 2146.531 0.01639918 40(1) 24(1) 2135.408 2092.586 0.00583236 40(1) 25(1) 2130.920 2081.910 0.00854336 40(1) 26(1) 2123.038 2079.311 0.01670198 40(1) 27(1) 2110.392 2067.477 0.00111014 40(1) 28(1) 2072.876 2031.871 0.00369418 40(1) 29(1) 2029.455 1986.352 0.06723442 40(1) 30(1) 1952.508 1917.219 0.02829503 40(1) 31(1) 1900.220 1867.996 0.01363677 40(1) 32(1) 1871.297 1825.552 0.01936998 40(1) 33(1) 1868.438 1829.529 0.00895466 40(1) 34(1) 1828.893 1796.277 0.00589609 40(1) 35(1) 1826.853 1798.620 0.00452522 40(1) 36(1) 1800.545 1767.527 0.01688146 40(1) 37(1) 1777.872 1749.803 0.00195974 40(1) 38(1) 1712.503 1677.321 0.06583215 40(1) 39(1) 1698.570 1664.978 0.09534981 41(1) 1(1) 3872.105 3718.492 0.04533969 41(1) 2(1) 3871.076 3714.262 0.02056154 41(1) 3(1) 3869.170 3716.909 0.01921098 41(1) 4(1) 3865.153 3717.318 0.00084804 41(1) 5(1) 3847.039 3695.989 0.03690631 41(1) 6(1) 3841.857 3699.923 0.01571838 41(1) 7(1) 3831.766 3675.716 0.00490977 41(1) 8(1) 3816.302 3665.544 0.04664731 41(1) 9(1) 3810.945 3661.649 0.01471168 41(1) 10(1) 3808.095 3676.905 0.14141418 41(1) 11(1) 3802.912 3657.906 0.00768935 41(1) 12(1) 3800.961 3651.518 0.02133515 41(1) 13(1) 3796.343 3647.033 0.01932897 41(1) 14(1) 2299.162 2248.020 0.00187812 41(1) 15(1) 2295.245 2244.888 0.00195013 41(1) 16(1) 2291.748 2241.554 0.00433386 41(1) 17(1) 2285.608 2237.288 0.00099471 41(1) 18(1) 2245.631 2202.367 0.00567395 41(1) 19(1) 2242.525 2190.264 0.03425069 41(1) 20(1) 2238.973 2196.236 0.06828471 41(1) 21(1) 2206.577 2165.110 0.00414542 41(1) 22(1) 2139.722 2096.031 0.01772613 41(1) 23(1) 2134.071 2092.165 0.01570961 41(1) 24(1) 2076.836 2037.446 0.01108662 41(1) 25(1) 2072.348 2025.602 0.03972021 41(1) 26(1) 2064.466 2024.009 0.01960279 41(1) 27(1) 2051.820 2012.173 0.00161833 41(1) 28(1) 2014.304 1976.979 0.01346751 41(1) 29(1) 1970.883 1930.706 0.08240680 41(1) 30(1) 1893.936 1862.164 0.05678167 41(1) 31(1) 1841.648 1813.195 0.03699135 41(1) 32(1) 1812.725 1771.848 0.00579296 41(1) 33(1) 1809.866 1774.323 0.00443904 41(1) 34(1) 1770.321 1741.077 0.00582013 41(1) 35(1) 1768.281 1743.336 0.02149038 41(1) 36(1) 1741.973 1712.948 0.00458941 41(1) 37(1) 1719.300 1694.513 0.03397840 41(1) 38(1) 1653.931 1623.018 0.05213170 41(1) 39(1) 1639.998 1611.323 0.06789748 41(1) 40(1) 1635.943 1604.572 0.17815850 42(1) 1(1) 3825.398 3674.143 0.01131721 42(1) 2(1) 3824.368 3667.840 0.02833241 42(1) 3(1) 3822.462 3670.388 0.02323178 42(1) 4(1) 3818.445 3670.574 0.01673826 42(1) 5(1) 3800.332 3649.676 0.02787986 42(1) 6(1) 3795.149 3653.552 0.00712590 42(1) 7(1) 3785.058 3628.221 0.01136419 42(1) 8(1) 3769.594 3620.604 0.06965488 42(1) 9(1) 3764.237 3615.048 0.01374971 42(1) 10(1) 3761.388 3630.801 0.01586867 42(1) 11(1) 3756.205 3611.627 0.00526291 42(1) 12(1) 3754.253 3604.057 0.08313661 42(1) 13(1) 3749.636 3600.973 0.01696239 42(1) 14(1) 2252.455 2201.303 0.00593558 42(1) 15(1) 2248.537 2198.264 0.02872500 42(1) 16(1) 2245.040 2195.340 0.00669969 42(1) 17(1) 2238.900 2191.101 0.00287225 42(1) 18(1) 2198.923 2155.770 0.08040397 42(1) 19(1) 2195.817 2146.270 0.04298921 42(1) 20(1) 2192.265 2150.533 0.01412200 42(1) 21(1) 2159.870 2118.788 0.01079616 42(1) 22(1) 2093.014 2050.047 0.00793318 42(1) 23(1) 2087.363 2046.200 0.00148005 42(1) 24(1) 2030.128 1991.446 0.01994287 42(1) 25(1) 2025.640 1980.674 0.07917334 42(1) 26(1) 2017.758 1977.158 0.08160301 42(1) 27(1) 2005.113 1965.731 0.01457220 42(1) 28(1) 1967.596 1930.570 0.01031428 42(1) 29(1) 1924.175 1884.439 0.14176567 42(1) 30(1) 1847.229 1815.473 0.03439817 42(1) 31(1) 1794.941 1766.751 0.01260942 42(1) 32(1) 1766.017 1725.518 0.01571677 42(1) 33(1) 1763.158 1727.999 0.03031480 42(1) 34(1) 1723.613 1695.027 0.00647898 42(1) 35(1) 1721.573 1697.125 0.06206143 42(1) 36(1) 1695.266 1666.843 0.00419001 42(1) 37(1) 1672.593 1648.523 0.01817001 42(1) 38(1) 1607.223 1577.300 0.00964075 42(1) 39(1) 1593.291 1564.841 0.01441875 42(1) 40(1) 1589.236 1559.749 0.04225671 42(1) 41(1) 1530.664 1505.063 0.08843163 43(1) 1(1) 3793.542 3641.247 0.06811750 43(1) 2(1) 3792.512 3636.061 0.02032025 43(1) 3(1) 3790.607 3638.167 0.02444476 43(1) 4(1) 3786.590 3638.237 0.01469066 43(1) 5(1) 3768.476 3617.677 0.01102063 43(1) 6(1) 3763.293 3621.450 0.01003046 43(1) 7(1) 3753.203 3595.221 0.01794226 43(1) 8(1) 3737.739 3587.568 0.00263516 43(1) 9(1) 3732.381 3582.552 0.01442514 43(1) 10(1) 3729.532 3596.644 0.09166467 43(1) 11(1) 3724.349 3579.387 0.01234599 43(1) 12(1) 3722.398 3571.034 0.09311217 43(1) 13(1) 3717.780 3568.792 0.00125901 43(1) 14(1) 2220.599 2168.786 0.01046742 43(1) 15(1) 2216.682 2166.361 0.00512797 43(1) 16(1) 2213.185 2162.919 0.01142657 43(1) 17(1) 2207.044 2158.891 0.00089243 43(1) 18(1) 2167.068 2124.294 0.08330176 43(1) 19(1) 2163.962 2114.280 0.00392223 43(1) 20(1) 2160.410 2118.575 0.06462870 43(1) 21(1) 2128.014 2086.512 0.01637319 43(1) 22(1) 2061.158 2017.515 0.00667890 43(1) 23(1) 2055.508 2013.486 0.00658491 43(1) 24(1) 1998.273 1959.252 0.01420964 43(1) 25(1) 1993.785 1948.658 0.02210779 43(1) 26(1) 1985.902 1944.612 0.08459562 43(1) 27(1) 1973.257 1933.207 0.03732490 43(1) 28(1) 1935.741 1898.833 0.01917009 43(1) 29(1) 1892.320 1852.611 0.01269990 43(1) 30(1) 1815.373 1783.486 0.01425373 43(1) 31(1) 1763.085 1734.653 0.00861688 43(1) 32(1) 1734.162 1693.518 0.00770804 43(1) 33(1) 1731.302 1695.733 0.03413068 43(1) 34(1) 1691.757 1662.978 0.00430094 43(1) 35(1) 1689.718 1667.268 0.07667324 43(1) 36(1) 1663.410 1634.396 0.00638145 43(1) 37(1) 1640.737 1616.346 0.04143887 43(1) 38(1) 1575.368 1544.869 0.02126310 43(1) 39(1) 1561.435 1532.510 0.01234281 43(1) 40(1) 1557.380 1527.127 0.05489235 43(1) 41(1) 1498.808 1472.494 0.72844704 43(1) 42(1) 1452.100 1423.046 14.06844710 44(1) 1(1) 3791.076 3636.972 0.01220818 44(1) 2(1) 3790.046 3630.057 0.13966432 44(1) 3(1) 3788.141 3634.023 0.03333277 44(1) 4(1) 3784.124 3635.013 0.00006068 44(1) 5(1) 3766.010 3613.709 0.05780991 44(1) 6(1) 3760.827 3617.544 0.01185675 44(1) 7(1) 3750.737 3593.306 0.00548070 44(1) 8(1) 3735.272 3581.250 0.12190150 44(1) 9(1) 3729.915 3579.354 0.00570334 44(1) 10(1) 3727.066 3595.034 0.02256138 44(1) 11(1) 3721.883 3576.039 0.02011222 44(1) 12(1) 3719.931 3569.186 0.01486886 44(1) 13(1) 3715.314 3565.213 0.01824297 44(1) 14(1) 2218.133 2165.723 0.00021327 44(1) 15(1) 2214.216 2162.477 0.01390734 44(1) 16(1) 2210.718 2159.697 0.00568675 44(1) 17(1) 2204.578 2155.068 0.00485046 44(1) 18(1) 2164.601 2120.913 0.01068133 44(1) 19(1) 2161.496 2109.520 0.11228184 44(1) 20(1) 2157.943 2114.495 0.06366989 44(1) 21(1) 2125.548 2083.328 0.00076820 44(1) 22(1) 2058.692 2011.814 0.00848174 44(1) 23(1) 2053.042 2010.040 0.00366548 44(1) 24(1) 1995.807 1955.303 0.01765258 44(1) 25(1) 1991.319 1944.783 0.01356382 44(1) 26(1) 1983.436 1941.869 0.02100498 44(1) 27(1) 1970.791 1930.130 0.00392432 44(1) 28(1) 1933.275 1894.985 0.00723261 44(1) 29(1) 1889.853 1849.000 0.06444350 44(1) 30(1) 1812.907 1779.785 0.00571557 44(1) 31(1) 1760.619 1731.634 0.04052078 44(1) 32(1) 1731.696 1690.046 0.00480918 44(1) 33(1) 1728.836 1692.273 0.00558224 44(1) 34(1) 1689.291 1658.644 0.01170509 44(1) 35(1) 1687.251 1661.193 0.00373665 44(1) 36(1) 1660.944 1630.397 0.01127137 44(1) 37(1) 1638.271 1613.301 0.02803040 44(1) 38(1) 1572.902 1541.225 0.04240439 44(1) 39(1) 1558.969 1528.597 0.02034153 44(1) 40(1) 1554.914 1523.985 0.14108210 44(1) 41(1) 1496.342 1469.257 0.46024079 44(1) 42(1) 1449.634 1424.434 4.15628752 44(1) 43(1) 1417.779 1388.883 0.23886098 45(1) 1(1) 3731.248 3582.993 0.01365138 45(1) 2(1) 3730.218 3577.054 0.00773665 45(1) 3(1) 3728.313 3579.387 0.04938499 45(1) 4(1) 3724.296 3579.780 0.01019494 45(1) 5(1) 3706.182 3558.336 0.01818599 45(1) 6(1) 3700.999 3562.086 0.00892692 45(1) 7(1) 3690.909 3536.270 0.06915747 45(1) 8(1) 3675.444 3528.418 0.02105612 45(1) 9(1) 3670.087 3523.947 0.00309787 45(1) 10(1) 3667.238 3538.604 0.06595592 45(1) 11(1) 3662.055 3520.254 0.00817855 45(1) 12(1) 3660.104 3512.113 0.05244957 45(1) 13(1) 3655.486 3509.566 0.00963957 45(1) 14(1) 2158.305 2109.739 0.00731025 45(1) 15(1) 2154.388 2107.168 0.02243398 45(1) 16(1) 2150.891 2104.104 0.00699137 45(1) 17(1) 2144.750 2100.025 0.00134761 45(1) 18(1) 2104.773 2065.010 0.08418539 45(1) 19(1) 2101.668 2054.520 0.04961531 45(1) 20(1) 2098.116 2060.479 0.02101820 45(1) 21(1) 2065.720 2027.679 0.01246417 45(1) 22(1) 1998.864 1956.863 0.00010205 45(1) 23(1) 1993.214 1954.758 0.00234179 45(1) 24(1) 1935.979 1900.278 0.03050855 45(1) 25(1) 1931.491 1887.321 0.04835390 45(1) 26(1) 1923.608 1887.007 0.06240004 45(1) 27(1) 1910.963 1874.369 0.08040861 45(1) 28(1) 1873.447 1839.839 0.02080573 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3472.330 0.01478462 46(1) 10(1) 3613.570 3486.329 0.05385153 46(1) 11(1) 3608.387 3468.667 0.00402283 46(1) 12(1) 3606.436 3462.239 0.01393110 46(1) 13(1) 3601.818 3458.214 0.00927325 46(1) 14(1) 2104.637 2058.750 0.00009989 46(1) 15(1) 2100.720 2055.220 0.00309559 46(1) 16(1) 2097.222 2052.413 0.00424985 46(1) 17(1) 2091.082 2048.462 0.01055808 46(1) 18(1) 2051.105 2013.646 0.03828011 46(1) 19(1) 2048.000 2003.594 0.06018865 46(1) 20(1) 2044.448 2010.004 0.04855999 46(1) 21(1) 2012.052 1976.206 0.00175040 46(1) 22(1) 1945.196 1907.137 0.00021907 46(1) 23(1) 1939.546 1903.282 0.00205573 46(1) 24(1) 1882.311 1848.599 0.07478821 46(1) 25(1) 1877.823 1838.172 0.05007977 46(1) 26(1) 1869.940 1833.829 0.18004937 46(1) 27(1) 1857.295 1823.283 0.01302203 46(1) 28(1) 1819.779 1788.294 0.03074686 46(1) 29(1) 1776.357 1740.319 0.08620227 46(1) 30(1) 1699.411 1672.657 0.02911448 46(1) 31(1) 1647.123 1624.274 0.01929189 46(1) 32(1) 1618.200 1582.886 0.03482321 46(1) 33(1) 1615.340 1585.929 0.02654070 46(1) 34(1) 1575.795 1552.230 0.01496604 46(1) 35(1) 1573.756 1554.001 0.10390561 46(1) 36(1) 1547.448 1524.234 0.01075295 46(1) 37(1) 1524.775 1507.017 0.08833398 46(1) 38(1) 1459.406 1435.277 2.38715176 46(1) 39(1) 1445.473 1420.844 2.64555473 46(1) 40(1) 1441.418 1414.526 3.61166743 46(1) 41(1) 1382.846 1361.270 0.17680424 46(1) 42(1) 1336.138 1315.680 0.47549771 46(1) 43(1) 1304.283 1283.060 0.85937379 46(1) 44(1) 1301.817 1279.702 0.17952930 46(1) 45(1) 1241.989 1223.645 0.36996633 47(1) 1(1) 3581.959 3442.336 0.04675094 47(1) 2(1) 3580.929 3436.313 0.04114977 47(1) 3(1) 3579.024 3438.843 0.02353740 47(1) 4(1) 3575.007 3439.074 0.00381877 47(1) 5(1) 3556.893 3417.521 0.17395050 47(1) 6(1) 3551.711 3421.434 0.15669675 47(1) 7(1) 3541.620 3397.341 0.00100201 47(1) 8(1) 3526.156 3387.983 0.00741143 47(1) 9(1) 3520.799 3383.387 0.00273004 47(1) 10(1) 3517.949 3398.818 0.00231713 47(1) 11(1) 3512.766 3379.419 0.02243736 47(1) 12(1) 3510.815 3373.211 0.00051472 47(1) 13(1) 3506.197 3368.762 0.02333961 47(1) 14(1) 2009.016 1969.858 0.00114427 47(1) 15(1) 2005.099 1967.013 0.11905939 47(1) 16(1) 2001.602 1963.928 0.03335902 47(1) 17(1) 1995.462 1959.594 0.00161894 47(1) 18(1) 1955.485 1924.631 0.00097875 47(1) 19(1) 1952.379 1914.060 0.01598299 47(1) 20(1) 1948.827 1918.943 0.01369712 47(1) 21(1) 1916.431 1886.909 0.00010079 47(1) 22(1) 1849.576 1818.970 0.03029245 47(1) 23(1) 1843.925 1813.291 0.02401818 47(1) 24(1) 1786.690 1759.221 0.00853102 47(1) 25(1) 1782.202 1747.257 0.05017937 47(1) 26(1) 1774.320 1745.983 0.00280423 47(1) 27(1) 1761.674 1734.201 0.00066520 47(1) 28(1) 1724.158 1698.784 0.00247184 47(1) 29(1) 1680.737 1652.727 0.04756004 47(1) 30(1) 1603.790 1583.398 0.00069118 47(1) 31(1) 1551.502 1534.675 0.00005259 47(1) 32(1) 1522.579 1492.601 0.01899460 47(1) 33(1) 1519.720 1496.262 0.01874665 47(1) 34(1) 1480.175 1462.539 0.04419988 47(1) 35(1) 1478.135 1465.128 0.00123795 47(1) 36(1) 1451.827 1434.320 0.08457107 47(1) 37(1) 1429.154 1415.845 0.33316891 47(1) 38(1) 1363.785 1344.866 0.01069010 47(1) 39(1) 1349.852 1332.217 0.45279590 47(1) 40(1) 1345.797 1327.420 0.14604030 47(1) 41(1) 1287.225 1274.831 3.03037813 47(1) 42(1) 1240.518 1226.363 0.01276444 47(1) 43(1) 1208.662 1194.351 0.00170977 47(1) 44(1) 1206.196 1191.154 0.00385879 47(1) 45(1) 1146.368 1135.130 0.04808808 47(1) 46(1) 1092.700 1084.002 0.12251395 48(1) 1(1) 3485.121 3344.687 0.05497051 48(1) 2(1) 3484.091 3338.658 0.01860893 48(1) 3(1) 3482.186 3341.032 0.01252758 48(1) 4(1) 3478.169 3341.072 0.01023445 48(1) 5(1) 3460.055 3320.140 0.02650304 48(1) 6(1) 3454.873 3323.927 0.01529164 48(1) 7(1) 3444.782 3299.455 0.00396631 48(1) 8(1) 3429.318 3289.986 0.01853525 48(1) 9(1) 3423.961 3285.413 0.01075977 48(1) 10(1) 3421.111 3300.775 0.00846510 48(1) 11(1) 3415.928 3281.959 0.00286446 48(1) 12(1) 3413.977 3275.267 0.02082474 48(1) 13(1) 3409.359 3271.227 0.00511658 48(1) 14(1) 1912.178 1871.901 0.00024955 48(1) 15(1) 1908.261 1868.492 0.00256027 48(1) 16(1) 1904.764 1865.846 0.00476473 48(1) 17(1) 1898.624 1861.561 0.00381138 48(1) 18(1) 1858.647 1827.011 0.00811166 48(1) 19(1) 1855.541 1815.412 0.01252104 48(1) 20(1) 1851.989 1821.127 0.00798801 48(1) 21(1) 1819.593 1789.065 0.00038568 48(1) 22(1) 1752.738 1719.851 0.00514483 48(1) 23(1) 1747.087 1715.899 0.01176138 48(1) 24(1) 1689.852 1661.686 0.01264528 48(1) 25(1) 1685.364 1651.091 0.02100708 48(1) 26(1) 1677.482 1648.350 0.17208497 48(1) 27(1) 1664.836 1636.425 0.00210639 48(1) 28(1) 1627.320 1601.131 0.01167451 48(1) 29(1) 1583.899 1554.503 0.02897841 48(1) 30(1) 1506.952 1485.048 0.66099383 48(1) 31(1) 1454.664 1437.271 9.72077936 48(1) 32(1) 1425.741 1395.385 0.00142939 48(1) 33(1) 1422.882 1398.373 0.09482897 48(1) 34(1) 1383.337 1364.975 0.01230207 48(1) 35(1) 1381.297 1366.719 0.03972059 48(1) 36(1) 1354.989 1336.616 0.00308503 48(1) 37(1) 1332.316 1318.453 0.00079186 48(1) 38(1) 1266.947 1247.103 0.00732842 48(1) 39(1) 1253.014 1235.105 0.00315099 48(1) 40(1) 1248.959 1230.061 0.01598275 48(1) 41(1) 1190.387 1175.038 0.31353578 48(1) 42(1) 1143.680 1128.518 0.59228807 48(1) 43(1) 1111.824 1096.136 0.56673108 48(1) 44(1) 1109.358 1093.584 5.94998935 48(1) 45(1) 1049.530 1036.670 0.09502441 48(1) 46(1) 995.862 985.534 0.17187386 48(1) 47(1) 900.241 896.925 0.11442489 49(1) 1(1) 3413.542 3268.185 0.02366711 49(1) 2(1) 3412.512 3262.162 0.02964413 49(1) 3(1) 3410.607 3264.503 0.04811637 49(1) 4(1) 3406.590 3264.597 0.08551155 49(1) 5(1) 3388.476 3243.796 0.00112431 49(1) 6(1) 3383.293 3247.593 0.00271457 49(1) 7(1) 3373.203 3223.187 0.00305596 49(1) 8(1) 3357.739 3213.781 0.01041216 49(1) 9(1) 3352.381 3208.922 0.01340260 49(1) 10(1) 3349.532 3224.762 0.01592383 49(1) 11(1) 3344.349 3205.687 0.00195768 49(1) 12(1) 3342.398 3198.962 0.01267185 49(1) 13(1) 3337.780 3194.913 0.00164115 49(1) 14(1) 1840.599 1795.754 0.00348336 49(1) 15(1) 1836.682 1792.496 0.00070196 49(1) 16(1) 1833.185 1789.506 0.00926673 49(1) 17(1) 1827.044 1785.158 0.00152257 49(1) 18(1) 1787.068 1750.489 0.00494418 49(1) 19(1) 1783.962 1739.675 0.02702518 49(1) 20(1) 1780.410 1744.634 0.01722912 49(1) 21(1) 1748.014 1712.892 0.02316358 49(1) 22(1) 1681.158 1643.619 0.00448456 49(1) 23(1) 1675.508 1639.587 0.00095081 49(1) 24(1) 1618.273 1585.235 0.00524972 49(1) 25(1) 1613.785 1574.792 0.00414065 49(1) 26(1) 1605.902 1569.518 0.00548346 49(1) 27(1) 1593.257 1559.712 0.01562238 49(1) 28(1) 1555.741 1524.890 0.00142251 49(1) 29(1) 1512.320 1478.807 0.20535333 49(1) 30(1) 1435.373 1409.615 0.06040425 49(1) 31(1) 1383.085 1360.634 0.00456602 49(1) 32(1) 1354.162 1319.835 0.02992390 49(1) 33(1) 1351.302 1321.258 0.07461855 49(1) 34(1) 1311.757 1289.227 0.07625643 49(1) 35(1) 1309.718 1292.683 0.15918360 49(1) 36(1) 1283.410 1260.844 0.05794382 49(1) 37(1) 1260.737 1242.012 0.31452199 49(1) 38(1) 1195.368 1170.908 0.00090138 49(1) 39(1) 1181.435 1158.897 0.03782600 49(1) 40(1) 1177.380 1153.703 0.03448933 49(1) 41(1) 1118.808 1098.370 0.18153291 49(1) 42(1) 1072.101 1052.149 0.01532593 49(1) 43(1) 1040.245 1019.881 0.06543452 49(1) 44(1) 1037.779 1016.226 0.01074883 49(1) 45(1) 977.951 959.915 2.28586545 49(1) 46(1) 924.283 909.784 0.19319133 49(1) 47(1) 828.662 820.606 0.17926031 49(1) 48(1) 731.824 724.776 0.58178890 50(1) 1(1) 3366.963 3221.514 0.05814704 50(1) 2(1) 3365.934 3215.004 0.02569123 50(1) 3(1) 3364.028 3217.721 0.00576215 50(1) 4(1) 3360.011 3218.159 0.01335929 50(1) 5(1) 3341.898 3197.067 0.03805510 50(1) 6(1) 3336.715 3200.739 0.02702607 50(1) 7(1) 3326.624 3176.568 0.08215274 50(1) 8(1) 3311.160 3166.914 0.01648405 50(1) 9(1) 3305.803 3162.421 0.00131408 50(1) 10(1) 3302.953 3178.259 0.02190661 50(1) 11(1) 3297.770 3159.091 0.02427208 50(1) 12(1) 3295.819 3152.477 0.00332768 50(1) 13(1) 3291.201 3148.416 0.01845077 50(1) 14(1) 1794.020 1748.646 0.00525870 50(1) 15(1) 1790.103 1745.354 0.00281274 50(1) 16(1) 1786.606 1742.719 0.00620685 50(1) 17(1) 1780.466 1738.243 0.00445771 50(1) 18(1) 1740.489 1703.801 0.01971360 50(1) 19(1) 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0.06394539 50(1) 44(1) 991.200 969.683 0.20926160 50(1) 45(1) 931.372 913.715 0.14394434 50(1) 46(1) 877.704 862.932 0.19383569 50(1) 47(1) 782.083 774.670 0.06806823 50(1) 48(1) 685.245 675.482 0.53206065 50(1) 49(1) 613.666 598.097 0.05511598 51(1) 1(1) 3347.541 3199.491 0.04554893 51(1) 2(1) 3346.511 3193.625 0.00698944 51(1) 3(1) 3344.605 3196.080 0.01710516 51(1) 4(1) 3340.588 3196.361 0.04285844 51(1) 5(1) 3322.475 3175.535 0.08173413 51(1) 6(1) 3317.292 3179.062 0.04295953 51(1) 7(1) 3307.201 3154.785 0.07782908 51(1) 8(1) 3291.737 3145.293 0.01401178 51(1) 9(1) 3286.380 3140.645 0.00863714 51(1) 10(1) 3283.531 3156.391 0.03614187 51(1) 11(1) 3278.348 3137.523 0.04626302 51(1) 12(1) 3276.396 3130.691 0.00747198 51(1) 13(1) 3271.779 3127.078 0.04551343 51(1) 14(1) 1774.598 1726.748 0.00861136 51(1) 15(1) 1770.680 1724.134 0.00470409 51(1) 16(1) 1767.183 1721.066 0.00640312 51(1) 17(1) 1761.043 1716.590 0.01197838 51(1) 18(1) 1721.066 1682.126 0.01900281 51(1) 19(1) 1717.960 1672.128 0.00326745 51(1) 20(1) 1714.408 1676.016 0.04081023 51(1) 21(1) 1682.012 1644.367 0.00060681 51(1) 22(1) 1615.157 1574.796 0.00734010 51(1) 23(1) 1609.506 1571.380 0.01413179 51(1) 24(1) 1552.271 1516.459 0.00650997 51(1) 25(1) 1547.783 1505.849 0.00424603 51(1) 26(1) 1539.901 1503.096 0.02341460 51(1) 27(1) 1527.255 1490.586 0.00382263 51(1) 28(1) 1489.739 1455.499 0.02606912 51(1) 29(1) 1446.318 1409.146 1.96161244 51(1) 30(1) 1369.372 1342.060 0.03714928 51(1) 31(1) 1317.084 1292.219 0.02554821 51(1) 32(1) 1288.160 1250.902 0.06149560 51(1) 33(1) 1285.301 1253.871 0.25645971 51(1) 34(1) 1245.756 1219.814 0.03388956 51(1) 35(1) 1243.716 1224.754 0.02727128 51(1) 36(1) 1217.409 1192.474 0.09120252 51(1) 37(1) 1194.736 1173.340 0.02758118 51(1) 38(1) 1129.366 1101.939 0.02470160 51(1) 39(1) 1115.434 1089.210 0.06269692 51(1) 40(1) 1111.379 1084.833 0.00196418 51(1) 41(1) 1052.807 1029.668 0.07656815 51(1) 42(1) 1006.099 983.927 0.10175816 51(1) 43(1) 974.243 949.136 0.70455844 51(1) 44(1) 971.777 947.398 0.07482931 51(1) 45(1) 911.949 891.694 0.02094347 51(1) 46(1) 858.281 841.405 1.59326239 51(1) 47(1) 762.661 753.844 0.26495392 51(1) 48(1) 665.823 654.352 0.10192923 51(1) 49(1) 594.243 577.006 0.06246882 51(1) 50(1) 547.665 528.011 0.02005243 52(1) 1(1) 3335.117 3186.079 0.01765335 52(1) 2(1) 3334.087 3179.076 0.06706326 52(1) 3(1) 3332.182 3182.013 0.03653556 52(1) 4(1) 3328.165 3182.489 0.03589681 52(1) 5(1) 3310.051 3161.498 0.02891861 52(1) 6(1) 3304.868 3165.325 0.02654926 52(1) 7(1) 3294.778 3140.990 0.02648974 52(1) 8(1) 3279.314 3132.160 0.02525894 52(1) 9(1) 3273.956 3126.788 0.00083007 52(1) 10(1) 3271.107 3142.797 0.01431689 52(1) 11(1) 3265.924 3123.437 0.00542446 52(1) 12(1) 3263.973 3116.863 0.00555616 52(1) 13(1) 3259.355 3112.843 0.02716107 52(1) 14(1) 1762.174 1712.880 0.00509592 52(1) 15(1) 1758.257 1710.255 0.00449496 52(1) 16(1) 1754.760 1707.297 0.00278417 52(1) 17(1) 1748.620 1702.927 0.00426596 52(1) 18(1) 1708.643 1668.323 0.00832478 52(1) 19(1) 1705.537 1656.560 0.04748959 52(1) 20(1) 1701.985 1662.746 0.00597386 52(1) 21(1) 1669.589 1630.400 0.00402400 52(1) 22(1) 1602.733 1561.241 0.00634564 52(1) 23(1) 1597.083 1557.629 0.00084266 52(1) 24(1) 1539.848 1503.153 0.00506428 52(1) 25(1) 1535.360 1492.522 0.00787845 52(1) 26(1) 1527.477 1489.774 0.04446866 52(1) 27(1) 1514.832 1477.456 0.23746129 52(1) 28(1) 1477.316 1442.600 0.00184590 52(1) 29(1) 1433.895 1396.132 0.07016740 52(1) 30(1) 1356.948 1328.126 0.02884100 52(1) 31(1) 1304.660 1278.556 0.04149757 52(1) 32(1) 1275.737 1237.022 0.09863026 52(1) 33(1) 1272.877 1239.467 0.34732754 52(1) 34(1) 1233.332 1206.057 0.01633670 52(1) 35(1) 1231.293 1208.810 0.01932817 52(1) 36(1) 1204.985 1177.868 0.05318594 52(1) 37(1) 1182.312 1160.940 0.58483202 52(1) 38(1) 1116.943 1088.533 0.09567081 52(1) 39(1) 1103.010 1076.007 1.95845892 52(1) 40(1) 1098.955 1071.168 0.19692431 52(1) 41(1) 1040.383 1015.892 0.37232752 52(1) 42(1) 993.676 969.646 0.23372508 52(1) 43(1) 961.820 937.733 0.04307537 52(1) 44(1) 959.354 934.104 0.27064961 52(1) 45(1) 899.526 878.429 0.07323340 52(1) 46(1) 845.858 827.612 0.76886687 52(1) 47(1) 750.237 739.211 1.20152859 52(1) 48(1) 653.399 640.508 0.37487991 52(1) 49(1) 581.820 563.182 0.20232523 52(1) 50(1) 535.241 516.170 0.00226378 52(1) 51(1) 515.818 493.601 0.01875764 53(1) 1(1) 3291.545 3138.501 0.03326292 53(1) 2(1) 3290.515 3132.085 0.09241434 53(1) 3(1) 3288.610 3134.780 0.17517658 53(1) 4(1) 3284.593 3135.361 0.25594479 53(1) 5(1) 3266.479 3113.909 0.05229540 53(1) 6(1) 3261.296 3117.723 0.01718486 53(1) 7(1) 3251.206 3094.022 0.01144362 53(1) 8(1) 3235.741 3083.953 0.00653222 53(1) 9(1) 3230.384 3079.354 0.00789673 53(1) 10(1) 3227.535 3095.015 0.01793262 53(1) 11(1) 3222.352 3075.798 0.00983916 53(1) 12(1) 3220.400 3070.066 0.01585492 53(1) 13(1) 3215.783 3065.027 0.02023286 53(1) 14(1) 1718.602 1664.915 0.05113620 53(1) 15(1) 1714.685 1662.439 0.01521310 53(1) 16(1) 1711.187 1659.614 0.02846347 53(1) 17(1) 1705.047 1656.003 0.00332720 53(1) 18(1) 1665.070 1620.831 0.00095076 53(1) 19(1) 1661.965 1609.874 0.00045677 53(1) 20(1) 1658.412 1615.255 0.00257421 53(1) 21(1) 1626.017 1583.294 0.00032797 53(1) 22(1) 1559.161 1513.937 0.00055519 53(1) 23(1) 1553.511 1510.036 0.00016108 53(1) 24(1) 1496.276 1455.314 3.60114491 53(1) 25(1) 1491.787 1445.022 0.01521114 53(1) 26(1) 1483.905 1440.514 0.19424456 53(1) 27(1) 1471.260 1429.415 0.14253913 53(1) 28(1) 1433.744 1395.257 0.00739643 53(1) 29(1) 1390.322 1349.214 0.01406437 53(1) 30(1) 1313.376 1280.041 0.00256379 53(1) 31(1) 1261.088 1230.633 0.20397858 53(1) 32(1) 1232.164 1189.730 0.00948432 53(1) 33(1) 1229.305 1192.153 0.00938245 53(1) 34(1) 1189.760 1158.489 0.02378828 53(1) 35(1) 1187.720 1162.744 0.00425528 53(1) 36(1) 1161.413 1130.997 0.00385258 53(1) 37(1) 1138.740 1112.606 0.00863825 53(1) 38(1) 1073.370 1041.074 0.05999811 53(1) 39(1) 1059.438 1028.536 0.23717039 53(1) 40(1) 1055.383 1024.154 0.47370367 53(1) 41(1) 996.811 968.865 0.00780616 53(1) 42(1) 950.103 922.543 0.02193831 53(1) 43(1) 918.248 890.166 0.03880363 53(1) 44(1) 915.781 886.848 0.05042570 53(1) 45(1) 855.954 831.002 2.49008688 53(1) 46(1) 802.286 779.642 0.03779223 53(1) 47(1) 706.665 691.113 9.19011640 53(1) 48(1) 609.827 592.718 0.00135146 53(1) 49(1) 538.248 515.929 0.00132551 53(1) 50(1) 491.669 466.942 0.02303671 53(1) 51(1) 472.246 444.649 0.00531095 53(1) 52(1) 459.823 432.081 0.00527871 54(1) 1(1) 3231.580 3098.791 0.05513267 54(1) 2(1) 3230.550 3092.614 0.03929183 54(1) 3(1) 3228.645 3095.106 0.20067897 54(1) 4(1) 3224.628 3095.067 0.16071910 54(1) 5(1) 3206.514 3074.012 0.02204688 54(1) 6(1) 3201.331 3077.873 0.00814220 54(1) 7(1) 3191.241 3053.173 0.04621323 54(1) 8(1) 3175.776 3044.072 0.00673045 54(1) 9(1) 3170.419 3039.680 0.02139717 54(1) 10(1) 3167.570 3058.907 0.02598827 54(1) 11(1) 3162.387 3036.354 0.02020165 54(1) 12(1) 3160.435 3029.149 0.02455224 54(1) 13(1) 3155.818 3025.020 0.00604776 54(1) 14(1) 1658.637 1626.524 0.03730294 54(1) 15(1) 1654.720 1622.723 0.01498185 54(1) 16(1) 1651.222 1620.243 0.01634263 54(1) 17(1) 1645.082 1615.343 0.00745914 54(1) 18(1) 1605.105 1581.809 0.01543542 54(1) 19(1) 1602.000 1569.928 0.00378401 54(1) 20(1) 1598.447 1575.778 0.01102768 54(1) 21(1) 1566.052 1543.808 0.02778966 54(1) 22(1) 1499.196 1473.955 0.18730887 54(1) 23(1) 1493.546 1469.648 0.21775827 54(1) 24(1) 1436.311 1415.916 0.00130866 54(1) 25(1) 1431.823 1405.059 0.01051761 54(1) 26(1) 1423.940 1402.031 0.04773357 54(1) 27(1) 1411.295 1390.766 0.01825780 54(1) 28(1) 1373.779 1355.410 0.01187527 54(1) 29(1) 1330.357 1309.205 0.01080404 54(1) 30(1) 1253.411 1240.793 0.01315187 54(1) 31(1) 1201.123 1190.956 0.00496567 54(1) 32(1) 1172.200 1149.798 0.00973612 54(1) 33(1) 1169.340 1153.020 0.00480692 54(1) 34(1) 1129.795 1119.434 0.02394028 54(1) 35(1) 1127.755 1121.664 0.03340499 54(1) 36(1) 1101.448 1089.959 10.53775489 54(1) 37(1) 1078.775 1072.116 0.02355460 54(1) 38(1) 1013.406 1000.816 0.17614289 54(1) 39(1) 999.473 988.884 0.03774559 54(1) 40(1) 995.418 983.979 0.00320483 54(1) 41(1) 936.846 928.420 0.04199892 54(1) 42(1) 890.138 882.629 0.74366111 54(1) 43(1) 858.283 849.901 1.08328239 54(1) 44(1) 855.817 846.657 0.86820717 54(1) 45(1) 795.989 791.622 1.53104457 54(1) 46(1) 742.321 740.329 0.38543882 54(1) 47(1) 646.700 650.884 0.00501478 54(1) 48(1) 549.862 552.566 0.03940729 54(1) 49(1) 478.283 476.579 0.02239892 54(1) 50(1) 431.704 429.670 0.02781456 54(1) 51(1) 412.281 406.607 0.00108487 54(1) 52(1) 399.858 394.994 0.00888009 54(1) 53(1) 356.285 344.358 0.00441458 55(1) 1(1) 3227.040 3069.314 0.00742941 55(1) 2(1) 3226.010 3061.254 0.06761932 55(1) 3(1) 3224.104 3064.919 0.21959303 55(1) 4(1) 3220.087 3065.937 0.15437038 55(1) 5(1) 3201.974 3044.702 0.04221792 55(1) 6(1) 3196.791 3048.671 0.01526683 55(1) 7(1) 3186.700 3024.328 0.05009823 55(1) 8(1) 3171.236 3014.161 0.00589932 55(1) 9(1) 3165.879 3010.081 0.02991334 55(1) 10(1) 3163.030 3025.692 0.01723329 55(1) 11(1) 3157.847 3006.718 0.01450345 55(1) 12(1) 3155.895 3000.322 0.02682092 55(1) 13(1) 3151.278 2995.748 0.00064579 55(1) 14(1) 1654.097 1596.228 0.03155826 55(1) 15(1) 1650.179 1593.815 0.00829931 55(1) 16(1) 1646.682 1591.086 0.01637665 55(1) 17(1) 1640.542 1586.870 0.00412640 55(1) 18(1) 1600.565 1552.473 0.01825858 55(1) 19(1) 1597.459 1538.949 0.01546337 55(1) 20(1) 1593.907 1546.949 0.00127476 55(1) 21(1) 1561.511 1513.640 0.01879964 55(1) 22(1) 1494.656 1445.176 0.00170007 55(1) 23(1) 1489.005 1441.109 0.06352513 55(1) 24(1) 1431.770 1387.166 0.01090891 55(1) 25(1) 1427.282 1376.308 0.04453473 55(1) 26(1) 1419.400 1372.810 0.16500467 55(1) 27(1) 1406.754 1361.123 0.01577079 55(1) 28(1) 1369.238 1326.586 0.00509789 55(1) 29(1) 1325.817 1280.318 0.00144821 55(1) 30(1) 1248.871 1211.138 0.03743158 55(1) 31(1) 1196.583 1161.773 0.00154446 55(1) 32(1) 1167.659 1120.776 0.00027202 55(1) 33(1) 1164.800 1122.486 0.00510026 55(1) 34(1) 1125.255 1089.366 0.00605587 55(1) 35(1) 1123.215 1092.306 0.05577478 55(1) 36(1) 1096.908 1061.755 0.75013393 55(1) 37(1) 1074.235 1043.613 0.02424793 55(1) 38(1) 1008.865 972.217 0.01042640 55(1) 39(1) 994.933 959.737 0.10332032 55(1) 40(1) 990.878 954.306 0.07357780 55(1) 41(1) 932.306 899.297 0.23087828 55(1) 42(1) 885.598 853.259 0.31559348 55(1) 43(1) 853.742 821.854 13.58842879 55(1) 44(1) 851.276 817.056 5.03124286 55(1) 45(1) 791.448 762.335 9.05232530 55(1) 46(1) 737.780 710.075 0.24800287 55(1) 47(1) 642.160 621.760 0.02015375 55(1) 48(1) 545.322 523.529 0.01794795 55(1) 49(1) 473.742 446.902 0.01613422 55(1) 50(1) 427.164 398.728 0.01019414 55(1) 51(1) 407.741 377.860 0.00795632 55(1) 52(1) 395.317 360.982 0.00605928 55(1) 53(1) 351.745 315.373 0.00036769 55(1) 54(1) 291.780 277.055 0.02536201 56(1) 1(1) 3152.874 2987.950 0.01947787 56(1) 2(1) 3151.844 2981.687 0.02838915 56(1) 3(1) 3149.939 2983.342 0.17619434 56(1) 4(1) 3145.922 2984.132 0.20675963 56(1) 5(1) 3127.808 2963.448 0.03503041 56(1) 6(1) 3122.626 2967.387 0.01722969 56(1) 7(1) 3112.535 2943.009 0.04941397 56(1) 8(1) 3097.071 2933.406 0.01587520 56(1) 9(1) 3091.714 2928.571 1.87794619 56(1) 10(1) 3088.864 2945.245 0.37495587 56(1) 11(1) 3083.681 2925.386 0.01971136 56(1) 12(1) 3081.730 2919.115 3.73757892 56(1) 13(1) 3077.112 2914.236 0.12441204 56(1) 14(1) 1579.931 1516.570 0.08972175 56(1) 15(1) 1576.014 1512.290 0.01019183 56(1) 16(1) 1572.517 1509.775 0.02108953 56(1) 17(1) 1566.377 1505.615 0.00158142 56(1) 18(1) 1526.400 1471.630 0.02173438 56(1) 19(1) 1523.294 1459.093 0.01334586 56(1) 20(1) 1519.742 1466.753 0.01253890 56(1) 21(1) 1487.346 1432.667 0.27553677 56(1) 22(1) 1420.491 1364.065 0.00059961 56(1) 23(1) 1414.840 1359.944 0.00467945 56(1) 24(1) 1357.605 1306.381 0.00110134 56(1) 25(1) 1353.117 1295.296 0.00191017 56(1) 26(1) 1345.235 1291.977 0.00414621 56(1) 27(1) 1332.589 1280.403 0.01868673 56(1) 28(1) 1295.073 1245.895 0.01646729 56(1) 29(1) 1251.652 1199.206 0.00474506 56(1) 30(1) 1174.705 1129.720 0.00625367 56(1) 31(1) 1122.417 1081.707 0.00800417 56(1) 32(1) 1093.494 1039.315 0.00175297 56(1) 33(1) 1090.634 1041.517 0.01200483 56(1) 34(1) 1051.089 1007.851 8.14319299 56(1) 35(1) 1049.050 1010.439 0.00541965 56(1) 36(1) 1022.742 980.534 0.00631261 56(1) 37(1) 1000.069 962.321 0.00327524 56(1) 38(1) 934.700 890.772 0.00761094 56(1) 39(1) 920.767 878.586 0.00236563 56(1) 40(1) 916.712 873.527 0.00207962 56(1) 41(1) 858.140 818.298 0.01258495 56(1) 42(1) 811.433 771.256 0.14630220 56(1) 43(1) 779.577 739.517 0.08299437 56(1) 44(1) 777.111 735.546 0.59990214 56(1) 45(1) 717.283 681.069 0.01453072 56(1) 46(1) 663.615 629.420 0.00977184 56(1) 47(1) 567.994 540.177 0.00193644 56(1) 48(1) 471.156 443.195 0.00242565 56(1) 49(1) 399.577 361.992 3.94588081 56(1) 50(1) 352.998 318.904 0.03582009 56(1) 51(1) 333.576 296.426 0.13009486 56(1) 52(1) 321.152 279.654 0.00512151 56(1) 53(1) 277.580 232.807 0.00443728 56(1) 54(1) 217.615 195.802 0.00668108 56(1) 55(1) 213.075 161.326 0.00159800 57(1) 1(1) 3143.760 2977.070 0.03931385 57(1) 2(1) 3142.730 2970.883 0.08133172 57(1) 3(1) 3140.825 2972.832 0.01994355 57(1) 4(1) 3136.808 2973.288 0.05713997 57(1) 5(1) 3118.694 2952.534 0.06511280 57(1) 6(1) 3113.511 2956.512 0.16667224 57(1) 7(1) 3103.421 2931.672 0.01234896 57(1) 8(1) 3087.956 2922.588 0.06572285 57(1) 9(1) 3082.599 2917.392 1.68697000 57(1) 10(1) 3079.750 2933.237 0.47947046 57(1) 11(1) 3074.567 2914.308 0.11585482 57(1) 12(1) 3072.616 2907.552 0.08810139 57(1) 13(1) 3067.998 2902.821 0.05966620 57(1) 14(1) 1570.817 1505.034 0.01278630 57(1) 15(1) 1566.900 1501.777 0.00559464 57(1) 16(1) 1563.402 1498.924 0.00941468 57(1) 17(1) 1557.262 1494.964 0.00370258 57(1) 18(1) 1517.285 1460.874 0.00599431 57(1) 19(1) 1514.180 1448.970 0.02231710 57(1) 20(1) 1510.628 1454.894 0.01687602 57(1) 21(1) 1478.232 1421.612 0.02324940 57(1) 22(1) 1411.376 1353.020 0.00701595 57(1) 23(1) 1405.726 1348.934 0.00085675 57(1) 24(1) 1348.491 1296.073 0.04511522 57(1) 25(1) 1344.003 1284.080 0.01269662 57(1) 26(1) 1336.120 1281.368 0.00476911 57(1) 27(1) 1323.475 1269.858 0.00333213 57(1) 28(1) 1285.959 1233.923 0.88207976 57(1) 29(1) 1242.537 1188.653 0.01658392 57(1) 30(1) 1165.591 1118.802 0.06124327 57(1) 31(1) 1113.303 1069.506 0.00321637 57(1) 32(1) 1084.380 1028.099 0.05488829 57(1) 33(1) 1081.520 1030.427 0.01708827 57(1) 34(1) 1041.975 997.425 0.02510029 57(1) 35(1) 1039.936 999.844 0.04636637 57(1) 36(1) 1013.628 969.369 0.00715072 57(1) 37(1) 990.955 952.583 0.20550800 57(1) 38(1) 925.586 878.380 0.31438496 57(1) 39(1) 911.653 869.405 0.00316580 57(1) 40(1) 907.598 862.650 0.03003892 57(1) 41(1) 849.026 807.149 12.00517592 57(1) 42(1) 802.318 761.117 0.02015039 57(1) 43(1) 770.463 728.203 0.79395498 57(1) 44(1) 767.997 724.034 2.64187861 57(1) 45(1) 708.169 669.785 0.06631249 57(1) 46(1) 654.501 618.100 0.21495714 57(1) 47(1) 558.880 529.650 0.00683600 57(1) 48(1) 462.042 430.995 0.01150800 57(1) 49(1) 390.463 353.233 1.59895294 57(1) 50(1) 343.884 306.793 0.01505353 57(1) 51(1) 324.461 282.395 0.10715006 57(1) 52(1) 312.038 270.184 0.01367377 57(1) 53(1) 268.466 220.513 0.00216608 57(1) 54(1) 208.501 181.618 0.00627049 57(1) 55(1) 203.960 152.812 0.00031362 57(1) 56(1) 129.795 61.711 0.00056677 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) 3083.420 2949.645 24.25495078 37.10849308 2(1) 3082.390 2923.008 41.17084552 15.52507687 3(1) 3080.484 2973.869 29.86276552 29.19746788 4(1) 3076.467 2945.843 46.91903510 34.64202186 5(1) 3058.354 2912.894 62.46523753 83.61431994 6(1) 3053.171 2919.926 61.67004955 60.13738056 7(1) 3043.080 2895.618 4.88134616 4.56523543 8(1) 3027.616 2900.917 18.47308691 21.66464815 9(1) 3022.259 2870.136 53.34743369 3.91639087 10(1) 3019.410 2906.352 20.13985893 16.07107069 11(1) 3014.227 2834.636 38.19225761 10.05362241 12(1) 3012.275 2907.575 15.22160198 14.23265682 13(1) 3007.658 2850.375 23.14125130 28.23522156 14(1) 1510.477 1467.408 24.10139234 11.37158479 15(1) 1506.559 1479.170 2.50261191 6.14872323 16(1) 1503.062 1471.575 20.82063685 12.52377136 17(1) 1496.922 1451.389 11.53810820 9.73343946 18(1) 1456.945 1431.944 18.92927088 7.66359876 19(1) 1453.839 1414.282 23.30289820 57.77001252 20(1) 1450.287 1418.104 21.34473144 14.67573456 21(1) 1417.891 1389.734 3.02686341 2.61321762 22(1) 1351.036 1319.868 2.41623298 0.68416667 23(1) 1345.385 1316.571 4.58041311 4.34617885 24(1) 1288.150 1261.627 8.25139732 3.68268969 25(1) 1283.662 1251.709 22.06537874 14.06364009 26(1) 1275.780 1248.508 11.45482810 8.10634488 27(1) 1263.135 1236.489 4.72606143 3.16703810 28(1) 1225.618 1201.672 1.62219913 1.23427424 29(1) 1182.197 1154.502 12.45554619 9.35517025 30(1) 1105.251 1086.628 163.44785234 88.64520825 31(1) 1052.963 1037.275 86.59500655 42.51219967 32(1) 1024.039 996.156 53.58522232 47.05718606 33(1) 1021.180 1004.398 26.85457625 33.62417905 34(1) 981.635 965.869 43.40284551 16.15198988 35(1) 979.595 961.496 7.28954231 34.46024550 36(1) 953.288 937.337 9.02926640 6.52455085 37(1) 930.615 919.259 7.52109105 3.93535371 38(1) 865.245 847.980 134.80023068 153.35606239 39(1) 851.313 835.725 141.92318441 194.65311864 40(1) 847.258 830.963 382.84016439 170.61997220 41(1) 788.686 776.305 400.22525685 372.31167493 42(1) 741.978 730.960 311.89387462 374.41446860 43(1) 710.122 698.582 165.84585479 101.86192050 44(1) 707.656 690.035 212.92996232 127.37259290 45(1) 647.828 638.078 48.91113375 45.47384914 46(1) 594.160 586.634 27.81823722 22.08506838 47(1) 498.540 497.393 21.74521258 22.91435241 48(1) 401.702 399.492 109.35425633 52.84529270 49(1) 330.122 324.749 5.90048451 2.82480712 50(1) 283.544 290.768 97.80545916 127.23943605 51(1) 264.121 247.242 47.94571251 119.64605767 52(1) 251.698 235.083 90.82912530 17.20255721 53(1) 208.125 202.074 45.13362899 18.72076625 54(1) 148.160 160.425 30.40608320 92.13643426 55(1) 143.620 116.501 25.29093960 20.62975736 56(1) 69.455 41.583 9.70727905 37.04379335 57(1) 60.340 22.840 17.83798577 17.57756218 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6166.839 5813.265 0.45660864 2(2) 6164.780 5801.783 0.17261328 3(2) 6160.969 5868.557 0.06191689 4(2) 6152.935 5830.768 0.18072012 5(2) 6116.708 5843.184 0.00239532 6(2) 6106.342 5788.539 0.29313263 7(2) 6086.161 5783.793 0.06881878 8(2) 6055.232 5704.950 0.25525343 9(2) 6044.518 5738.095 0.08553081 10(2) 6038.819 5755.671 0.09667493 11(2) 6028.453 5717.442 0.20554303 12(2) 6024.550 5656.589 0.37631397 13(2) 6015.315 5663.916 0.09384506 14(2) 3020.953 2960.620 22.19677471 15(2) 3013.119 2936.087 12.48348246 16(2) 3006.124 2952.691 11.25407499 17(2) 2993.844 2926.992 23.64850845 18(2) 2913.890 2818.420 16.40127863 19(2) 2907.679 2806.886 2.55336596 20(2) 2900.574 2825.089 2.09775843 21(2) 2835.783 2750.644 1.72363849 22(2) 2702.072 2632.693 0.13022272 23(2) 2690.771 2619.859 0.41346678 24(2) 2576.301 2521.401 0.01962807 25(2) 2567.324 2499.636 0.05524956 26(2) 2551.560 2487.414 0.01831297 27(2) 2526.269 2469.036 0.03685320 28(2) 2451.237 2400.991 0.10792174 29(2) 2364.394 2305.811 0.00815992 30(2) 2210.501 2170.334 0.08255971 31(2) 2105.925 2073.786 0.06114895 32(2) 2048.079 1986.743 0.01929919 33(2) 2042.360 1990.845 0.04446855 34(2) 1963.270 1930.203 0.12776211 35(2) 1959.190 1932.394 0.07103417 36(2) 1906.575 1872.920 0.00168545 37(2) 1861.229 1838.304 0.01251809 38(2) 1730.490 1694.513 0.08335287 39(2) 1702.626 1669.568 0.07149479 40(2) 1694.515 1660.337 0.18068226 41(2) 1577.371 1549.448 0.33522043 42(2) 1483.956 1457.038 0.57157034 43(2) 1420.245 1391.397 0.99627571 44(2) 1415.313 1382.944 0.72051242 45(2) 1295.657 1275.984 4.54616245 46(2) 1188.321 1172.314 1.93258299 47(2) 997.079 995.263 0.66286887 48(2) 803.403 798.371 0.31406832 49(2) 660.245 645.722 0.88683604 50(2) 567.088 551.300 0.50612114 51(2) 528.242 506.846 0.04638313 52(2) 503.395 479.675 0.03144235 53(2) 416.250 382.277 0.12311001 54(2) 296.321 309.701 0.88019241 55(2) 287.240 243.939 0.05003149 56(2) 138.909 78.370 0.04550433 57(2) 120.681 52.310 0.06555328 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6165.809 5881.612 0.01257872 3(1) 1(1) 6163.904 5870.230 0.06536584 3(1) 2(1) 6162.874 5835.506 0.14223060 4(1) 1(1) 6159.887 5883.898 0.00940307 4(1) 2(1) 6158.857 5870.460 0.01046614 4(1) 3(1) 6156.952 5859.163 0.14439086 5(1) 1(1) 6141.773 5858.331 0.02490116 5(1) 2(1) 6140.744 5851.760 0.03072743 5(1) 3(1) 6138.838 5859.461 0.01346172 5(1) 4(1) 6134.821 5862.174 0.00045880 6(1) 1(1) 6136.591 5866.906 0.00317192 6(1) 2(1) 6135.561 5859.827 0.00422181 6(1) 3(1) 6133.655 5864.849 0.00280404 6(1) 4(1) 6129.638 5866.173 0.00006983 6(1) 5(1) 6111.525 5777.918 0.20458386 7(1) 1(1) 6126.500 5844.352 0.00633854 7(1) 2(1) 6125.470 5833.922 0.03560260 7(1) 3(1) 6123.565 5826.415 0.10945507 7(1) 4(1) 6119.548 5837.648 0.02915278 7(1) 5(1) 6101.434 5820.667 0.00008902 7(1) 6(1) 6096.251 5824.499 0.00040166 8(1) 1(1) 6111.036 5834.740 0.00137871 8(1) 2(1) 6110.006 5786.487 0.11140466 8(1) 3(1) 6108.100 5819.455 0.03902876 8(1) 4(1) 6104.083 5831.629 0.00391904 8(1) 5(1) 6085.970 5802.979 0.06215852 8(1) 6(1) 6080.787 5801.967 0.05723613 8(1) 7(1) 6070.696 5790.677 0.00023887 9(1) 1(1) 6105.678 5824.436 0.00676092 9(1) 2(1) 6104.649 5809.997 0.00179846 9(1) 3(1) 6102.743 5783.903 0.02073727 9(1) 4(1) 6098.726 5761.194 0.09579188 9(1) 5(1) 6080.613 5805.613 0.01358873 9(1) 6(1) 6075.430 5809.001 0.00825592 9(1) 7(1) 6065.339 5779.664 0.04776933 9(1) 8(1) 6049.875 5776.603 0.00076427 10(1) 1(1) 6102.829 5811.993 0.08657045 10(1) 2(1) 6101.799 5839.065 0.00109333 10(1) 3(1) 6099.894 5836.570 0.01506986 10(1) 4(1) 6095.877 5837.113 0.00432884 10(1) 5(1) 6077.763 5811.724 0.07083806 10(1) 6(1) 6072.581 5811.880 0.04987024 10(1) 7(1) 6062.490 5800.642 0.00499845 10(1) 8(1) 6047.026 5792.035 0.00076815 10(1) 9(1) 6041.668 5769.446 0.02480774 11(1) 1(1) 6097.646 5822.727 0.02412060 11(1) 2(1) 6096.616 5820.852 0.00671850 11(1) 3(1) 6094.711 5823.893 0.00747496 11(1) 4(1) 6090.694 5824.222 0.00003678 11(1) 5(1) 6072.580 5756.912 0.08596199 11(1) 6(1) 6067.398 5773.458 0.21009911 11(1) 7(1) 6057.307 5782.278 0.00066698 11(1) 8(1) 6041.843 5770.768 0.01794405 11(1) 9(1) 6036.486 5766.464 0.00400514 11(1) 10(1) 6033.636 5761.696 0.07574588 12(1) 1(1) 6095.695 5820.636 0.00173445 12(1) 2(1) 6094.665 5812.136 0.00291920 12(1) 3(1) 6092.760 5808.529 0.01421761 12(1) 4(1) 6088.743 5815.550 0.02989789 12(1) 5(1) 6070.629 5796.458 0.00019298 12(1) 6(1) 6065.446 5800.311 0.00042370 12(1) 7(1) 6055.356 5666.772 0.33921035 12(1) 8(1) 6039.891 5766.546 0.00049845 12(1) 9(1) 6034.534 5760.435 0.03486234 12(1) 10(1) 6031.685 5776.981 0.00200201 12(1) 11(1) 6026.502 5758.042 0.00105221 13(1) 1(1) 6091.077 5815.051 0.00828994 13(1) 2(1) 6090.047 5807.124 0.02249641 13(1) 3(1) 6088.142 5812.183 0.00125202 13(1) 4(1) 6084.125 5813.379 0.00089795 13(1) 5(1) 6066.011 5754.991 0.19300474 13(1) 6(1) 6060.829 5785.109 0.05697274 13(1) 7(1) 6050.738 5771.673 0.00002822 13(1) 8(1) 6035.274 5758.151 0.00219971 13(1) 9(1) 6029.916 5757.469 0.00007271 13(1) 10(1) 6027.067 5770.343 0.00873270 13(1) 11(1) 6021.884 5705.870 0.12149812 13(1) 12(1) 6019.933 5747.404 0.00070023 14(1) 1(1) 4593.896 4417.199 0.00663692 14(1) 2(1) 4592.866 4410.388 0.03483964 14(1) 3(1) 4590.961 4411.689 0.08606950 14(1) 4(1) 4586.944 4402.037 0.11169316 14(1) 5(1) 4568.830 4392.855 0.00174735 14(1) 6(1) 4563.648 4396.750 0.00138706 14(1) 7(1) 4553.557 4372.593 0.04150054 14(1) 8(1) 4538.093 4363.087 0.00255535 14(1) 9(1) 4532.735 4342.706 0.11715419 14(1) 10(1) 4529.886 4372.561 0.01185421 14(1) 11(1) 4524.703 4355.575 0.00040827 14(1) 12(1) 4522.752 4347.649 0.01112970 14(1) 13(1) 4518.134 4342.902 0.00093118 15(1) 1(1) 4589.979 4413.741 0.01178160 15(1) 2(1) 4588.949 4407.252 0.01392801 15(1) 3(1) 4587.044 4408.550 0.01750179 15(1) 4(1) 4583.027 4409.688 0.09239902 15(1) 5(1) 4564.913 4384.166 0.09938976 15(1) 6(1) 4559.730 4393.765 0.12454562 15(1) 7(1) 4549.640 4369.052 0.00815094 15(1) 8(1) 4534.175 4361.230 0.02095488 15(1) 9(1) 4528.818 4351.670 0.07659833 15(1) 10(1) 4525.969 4369.767 0.00705278 15(1) 11(1) 4520.786 4342.413 0.08990834 15(1) 12(1) 4518.835 4345.038 0.00093803 15(1) 13(1) 4514.217 4331.067 0.02732260 15(1) 14(1) 3017.036 2938.172 10.99529462 16(1) 1(1) 4586.482 4410.908 0.01277875 16(1) 2(1) 4585.452 4403.388 0.01779801 16(1) 3(1) 4583.547 4402.382 0.04634581 16(1) 4(1) 4579.529 4404.894 0.19400352 16(1) 5(1) 4561.416 4384.160 0.04278107 16(1) 6(1) 4556.233 4390.056 0.05502269 16(1) 7(1) 4546.143 4365.608 0.02316266 16(1) 8(1) 4530.678 4357.212 0.00153066 16(1) 9(1) 4525.321 4344.594 0.10032950 16(1) 10(1) 4522.472 4366.546 0.06895575 16(1) 11(1) 4517.289 4342.828 0.06365688 16(1) 12(1) 4515.337 4343.502 0.00445793 16(1) 13(1) 4510.720 4335.432 0.00198288 16(1) 14(1) 3013.539 2931.808 8.15820977 16(1) 15(1) 3009.621 2940.601 37.29505392 17(1) 1(1) 4580.342 4406.825 0.00139572 17(1) 2(1) 4579.312 4400.643 0.00110258 17(1) 3(1) 4577.406 4402.976 0.01081185 17(1) 4(1) 4573.389 4403.431 0.01450752 17(1) 5(1) 4555.276 4375.038 0.10815355 17(1) 6(1) 4550.093 4383.160 0.18267477 17(1) 7(1) 4540.002 4361.916 0.00227163 17(1) 8(1) 4524.538 4353.230 0.03802585 17(1) 9(1) 4519.181 4350.833 0.01928862 17(1) 10(1) 4516.332 4364.827 0.04433729 17(1) 11(1) 4511.149 4334.281 0.22320335 17(1) 12(1) 4509.197 4338.188 0.00098347 17(1) 13(1) 4504.580 4319.037 0.31857361 17(1) 14(1) 3007.399 2932.758 5.11677807 17(1) 15(1) 3003.481 2970.602 30.28291097 17(1) 16(1) 2999.984 2924.152 15.43648594 18(1) 1(1) 4540.365 4371.687 0.01117977 18(1) 2(1) 4539.335 4365.397 0.00334691 18(1) 3(1) 4537.429 4366.932 0.00236937 18(1) 4(1) 4533.412 4368.754 0.00037302 18(1) 5(1) 4515.299 4347.687 0.00074280 18(1) 6(1) 4510.116 4351.513 0.00068245 18(1) 7(1) 4500.026 4310.452 0.27748938 18(1) 8(1) 4484.561 4317.776 0.00119883 18(1) 9(1) 4479.204 4312.960 0.00775453 18(1) 10(1) 4476.355 4328.536 0.00538618 18(1) 11(1) 4471.172 4309.567 0.00182423 18(1) 12(1) 4469.220 4276.186 0.16158390 18(1) 13(1) 4464.603 4298.775 0.00012850 18(1) 14(1) 2967.422 2898.824 0.00429475 18(1) 15(1) 2963.504 2896.156 0.04676310 18(1) 16(1) 2960.007 2892.887 0.22957937 18(1) 17(1) 2953.867 2889.010 0.04924461 19(1) 1(1) 4537.259 4361.398 0.00139744 19(1) 2(1) 4536.229 4342.933 0.16542351 19(1) 3(1) 4534.324 4354.227 0.04092937 19(1) 4(1) 4530.307 4357.868 0.00859994 19(1) 5(1) 4512.193 4336.655 0.02284183 19(1) 6(1) 4507.010 4340.753 0.01314004 19(1) 7(1) 4496.920 4316.272 0.00553689 19(1) 8(1) 4481.455 4283.838 0.22536589 19(1) 9(1) 4476.098 4302.521 0.01010618 19(1) 10(1) 4473.249 4317.978 0.00269413 19(1) 11(1) 4468.066 4299.217 0.03238453 19(1) 12(1) 4466.115 4292.572 0.00341305 19(1) 13(1) 4461.497 4287.773 0.02527409 19(1) 14(1) 2964.316 2888.313 0.17112896 19(1) 15(1) 2960.399 2883.876 0.97901521 19(1) 16(1) 2956.901 2882.036 0.39790343 19(1) 17(1) 2950.761 2877.722 0.32173347 19(1) 18(1) 2910.784 2842.429 0.12742119 20(1) 1(1) 4533.707 4352.169 0.23391889 20(1) 2(1) 4532.677 4360.519 0.00382747 20(1) 3(1) 4530.772 4362.053 0.02718320 20(1) 4(1) 4526.755 4363.052 0.00134960 20(1) 5(1) 4508.641 4341.752 0.02084135 20(1) 6(1) 4503.458 4345.689 0.01030288 20(1) 7(1) 4493.368 4320.906 0.00705127 20(1) 8(1) 4477.903 4312.062 0.00150661 20(1) 9(1) 4472.546 4307.666 0.01191696 20(1) 10(1) 4469.697 4324.820 0.13441432 20(1) 11(1) 4464.514 4303.316 0.06666257 20(1) 12(1) 4462.562 4297.582 0.00569852 20(1) 13(1) 4457.945 4293.072 0.00282267 20(1) 14(1) 2960.764 2893.657 0.01658630 20(1) 15(1) 2956.847 2888.620 0.93540324 20(1) 16(1) 2953.349 2887.323 0.12759296 20(1) 17(1) 2947.209 2882.750 0.22608110 20(1) 18(1) 2907.232 2846.182 0.31682715 20(1) 19(1) 2904.126 2837.934 0.03174203 21(1) 1(1) 4501.311 4334.351 0.01398245 21(1) 2(1) 4500.281 4327.044 0.03621238 21(1) 3(1) 4498.376 4327.311 0.13494642 21(1) 4(1) 4494.359 4325.855 0.34827458 21(1) 5(1) 4476.245 4310.095 0.00188038 21(1) 6(1) 4471.062 4313.932 0.00019462 21(1) 7(1) 4460.972 4289.133 0.13782227 21(1) 8(1) 4445.508 4280.074 0.00087355 21(1) 9(1) 4440.150 4257.405 0.23042295 21(1) 10(1) 4437.301 4292.857 0.04877082 21(1) 11(1) 4432.118 4271.996 0.00521489 21(1) 12(1) 4430.167 4265.288 0.09053660 21(1) 13(1) 4425.549 4261.254 0.00126750 21(1) 14(1) 2928.368 2857.204 0.72343682 21(1) 15(1) 2924.451 2857.305 0.26294980 21(1) 16(1) 2920.954 2852.334 0.67454054 21(1) 17(1) 2914.813 2851.154 0.04067958 21(1) 18(1) 2874.837 2816.007 0.04971903 21(1) 19(1) 2871.731 2805.533 0.03903623 21(1) 20(1) 2868.179 2810.712 0.01366301 22(1) 1(1) 4434.456 4264.811 0.00492725 22(1) 2(1) 4433.426 4258.898 0.00572277 22(1) 3(1) 4431.520 4261.822 0.00113624 22(1) 4(1) 4427.503 4262.208 0.00092845 22(1) 5(1) 4409.390 4239.962 0.02319856 22(1) 6(1) 4404.207 4245.468 0.00140679 22(1) 7(1) 4394.116 4220.508 0.00034858 22(1) 8(1) 4378.652 4211.058 0.01158699 22(1) 9(1) 4373.295 4206.557 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0.00618891 35(1) 2(1) 4061.985 3906.954 0.00974032 35(1) 3(1) 4060.080 3909.571 0.01675395 35(1) 4(1) 4056.063 3908.468 0.07203037 35(1) 5(1) 4037.949 3888.340 0.00199813 35(1) 6(1) 4032.766 3892.156 0.00144001 35(1) 7(1) 4022.676 3865.541 0.01546544 35(1) 8(1) 4007.211 3858.331 0.00486159 35(1) 9(1) 4001.854 3853.304 0.11699849 35(1) 10(1) 3999.005 3869.192 0.02009068 35(1) 11(1) 3993.822 3850.210 0.00256347 35(1) 12(1) 3991.870 3841.726 0.10112136 35(1) 13(1) 3987.253 3839.438 0.00197047 35(1) 14(1) 2490.072 2437.822 0.00787105 35(1) 15(1) 2486.155 2436.260 0.01304469 35(1) 16(1) 2482.657 2432.347 0.01653240 35(1) 17(1) 2476.517 2429.538 0.00105299 35(1) 18(1) 2436.540 2394.072 0.13988292 35(1) 19(1) 2433.435 2384.205 0.00753981 35(1) 20(1) 2429.882 2389.208 0.00330098 35(1) 21(1) 2397.487 2353.960 0.11974208 35(1) 22(1) 2330.631 2288.268 0.00013289 35(1) 23(1) 2324.981 2284.329 0.00051947 35(1) 24(1) 2267.746 2229.602 0.02511130 35(1) 25(1) 2263.257 2219.325 0.02085079 35(1) 26(1) 2255.375 2210.860 0.59526969 35(1) 27(1) 2242.730 2200.761 0.00207202 35(1) 28(1) 2205.214 2169.429 0.00066101 35(1) 29(1) 2161.792 2123.349 0.00230136 35(1) 30(1) 2084.846 2054.051 0.00684451 35(1) 31(1) 2032.558 2004.624 0.01488384 35(1) 32(1) 2003.634 1964.125 0.00311643 35(1) 33(1) 2000.775 1961.343 0.09388435 35(1) 34(1) 1961.230 1932.428 0.06526029 36(1) 1(1) 4036.707 3881.218 0.00342695 36(1) 2(1) 4035.677 3875.689 0.00447116 36(1) 3(1) 4033.772 3878.502 0.00190295 36(1) 4(1) 4029.755 3878.946 0.00092600 36(1) 5(1) 4011.641 3857.123 0.02814392 36(1) 6(1) 4006.459 3860.466 0.07442654 36(1) 7(1) 3996.368 3837.250 0.00837015 36(1) 8(1) 3980.904 3827.284 0.00172662 36(1) 9(1) 3975.547 3823.226 0.00297968 36(1) 10(1) 3972.697 3838.131 0.00146262 36(1) 11(1) 3967.514 3819.530 0.09331112 36(1) 12(1) 3965.563 3813.083 0.00461083 36(1) 13(1) 3960.945 3809.277 0.03439023 36(1) 14(1) 2463.764 2409.554 0.00673740 36(1) 15(1) 2459.847 2405.796 0.00709895 36(1) 16(1) 2456.350 2403.176 0.00896473 36(1) 17(1) 2450.210 2398.058 0.03216417 36(1) 18(1) 2410.233 2364.442 0.00669657 36(1) 19(1) 2407.127 2353.448 0.04390786 36(1) 20(1) 2403.575 2358.317 0.07265529 36(1) 21(1) 2371.179 2326.763 0.00463520 36(1) 22(1) 2304.324 2256.853 0.03266457 36(1) 23(1) 2298.673 2252.643 0.15252624 36(1) 24(1) 2241.438 2197.710 0.03385788 36(1) 25(1) 2236.950 2187.497 0.17600788 36(1) 26(1) 2229.068 2185.622 0.00392818 36(1) 27(1) 2216.422 2173.829 0.00061639 36(1) 28(1) 2178.906 2137.476 0.15812675 36(1) 29(1) 2135.485 2090.411 0.02425212 36(1) 30(1) 2058.538 2024.110 0.50810592 36(1) 31(1) 2006.250 1974.021 0.02886765 36(1) 32(1) 1977.327 1929.252 0.00574005 36(1) 33(1) 1974.467 1935.883 0.00754327 36(1) 34(1) 1934.923 1902.659 0.00107766 36(1) 35(1) 1932.883 1905.030 0.01289680 37(1) 1(1) 4014.034 3863.302 0.02674496 37(1) 2(1) 4013.004 3857.618 0.02314315 37(1) 3(1) 4011.099 3860.339 0.01583870 37(1) 4(1) 4007.082 3860.672 0.00016577 37(1) 5(1) 3988.968 3838.866 0.01266094 37(1) 6(1) 3983.786 3842.997 0.00129058 37(1) 7(1) 3973.695 3818.905 0.01074656 37(1) 8(1) 3958.231 3807.295 0.05595276 37(1) 9(1) 3952.874 3804.838 0.01607402 37(1) 10(1) 3950.024 3818.910 0.15576853 37(1) 11(1) 3944.841 3800.091 0.03713182 37(1) 12(1) 3942.890 3794.768 0.00116073 37(1) 13(1) 3938.272 3789.136 0.09477046 37(1) 14(1) 2441.091 2391.229 0.00472333 37(1) 15(1) 2437.174 2385.522 0.00588768 37(1) 16(1) 2433.677 2384.133 0.01438347 37(1) 17(1) 2427.537 2378.361 0.07880366 37(1) 18(1) 2387.560 2346.130 0.00014463 37(1) 19(1) 2384.454 2334.729 0.00916205 37(1) 20(1) 2380.902 2339.627 0.00965959 37(1) 21(1) 2348.506 2308.515 0.00522877 37(1) 22(1) 2281.651 2239.436 0.07853671 37(1) 23(1) 2276.000 2235.613 0.00364298 37(1) 24(1) 2218.765 2179.378 0.20502531 37(1) 25(1) 2214.277 2169.356 0.02393592 37(1) 26(1) 2206.395 2167.468 0.00617250 37(1) 27(1) 2193.749 2156.018 0.00399898 37(1) 28(1) 2156.233 2118.558 0.17944839 37(1) 29(1) 2112.812 2072.694 0.02761266 37(1) 30(1) 2035.865 2005.659 0.02187211 37(1) 31(1) 1983.577 1956.995 0.20466505 37(1) 32(1) 1954.654 1914.941 0.00085149 37(1) 33(1) 1951.795 1917.918 0.01714477 37(1) 34(1) 1912.250 1884.337 0.03044526 37(1) 35(1) 1910.210 1886.815 0.00546129 37(1) 36(1) 1883.902 1856.821 0.14770793 38(1) 1(1) 3948.665 3793.225 0.00280928 38(1) 2(1) 3947.635 3786.901 0.00652777 38(1) 3(1) 3945.730 3789.412 0.00792588 38(1) 4(1) 3941.713 3789.628 0.00224922 38(1) 5(1) 3923.599 3768.537 0.00362907 38(1) 6(1) 3918.416 3771.966 0.01718518 38(1) 7(1) 3908.326 3747.963 0.01851851 38(1) 8(1) 3892.861 3737.905 0.12678536 38(1) 9(1) 3887.504 3733.899 0.00724895 38(1) 10(1) 3884.655 3748.950 0.07975599 38(1) 11(1) 3879.472 3729.811 0.01945014 38(1) 12(1) 3877.520 3723.827 0.02454963 38(1) 13(1) 3872.903 3718.995 0.07427029 38(1) 14(1) 2375.722 2320.125 0.00774538 38(1) 15(1) 2371.805 2315.476 0.03543773 38(1) 16(1) 2368.307 2313.178 0.01844380 38(1) 17(1) 2362.167 2307.292 0.00299375 38(1) 18(1) 2322.190 2274.878 0.00052270 38(1) 19(1) 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0.07151307 39(1) 7(1) 3894.393 3735.768 0.00769893 39(1) 8(1) 3878.929 3727.066 0.02304564 39(1) 9(1) 3873.572 3721.677 0.00286786 39(1) 10(1) 3870.722 3736.697 0.01740579 39(1) 11(1) 3865.539 3718.479 0.02420887 39(1) 12(1) 3863.588 3711.643 0.01074744 39(1) 13(1) 3858.970 3708.121 0.00802132 39(1) 14(1) 2361.789 2308.081 0.00313679 39(1) 15(1) 2357.872 2304.314 0.02622225 39(1) 16(1) 2354.375 2301.903 0.01033563 39(1) 17(1) 2348.235 2296.627 0.05813303 39(1) 18(1) 2308.258 2262.872 0.00244007 39(1) 19(1) 2305.152 2251.550 0.04280168 39(1) 20(1) 2301.600 2257.681 0.02857790 39(1) 21(1) 2269.204 2225.203 0.00275101 39(1) 22(1) 2202.349 2155.075 0.02881839 39(1) 23(1) 2196.698 2150.130 0.08758547 39(1) 24(1) 2139.463 2096.966 0.03088994 39(1) 25(1) 2134.975 2085.871 0.00617619 39(1) 26(1) 2127.093 2084.105 0.00135299 39(1) 27(1) 2114.447 2072.370 0.00158461 39(1) 28(1) 2076.931 2035.818 0.00342936 39(1) 29(1) 2033.510 1990.047 0.13330460 39(1) 30(1) 1956.563 1921.682 0.12069522 39(1) 31(1) 1904.275 1872.410 0.02871322 39(1) 32(1) 1875.352 1828.267 0.11116011 39(1) 33(1) 1872.493 1834.358 0.00414896 39(1) 34(1) 1832.948 1801.017 0.00739965 39(1) 35(1) 1830.908 1803.427 0.00703584 39(1) 36(1) 1804.600 1771.208 0.03034517 39(1) 37(1) 1781.927 1753.870 0.01699192 39(1) 38(1) 1716.558 1682.034 0.08095591 40(1) 1(1) 3930.677 3775.253 0.06766171 40(1) 2(1) 3929.647 3768.622 0.02595768 40(1) 3(1) 3927.742 3771.939 0.03763360 40(1) 4(1) 3923.725 3772.563 0.00087510 40(1) 5(1) 3905.611 3751.631 0.04482109 40(1) 6(1) 3900.429 3755.417 0.08955352 40(1) 7(1) 3890.338 3731.024 0.02090366 40(1) 8(1) 3874.874 3720.749 0.09247567 40(1) 9(1) 3869.517 3716.860 0.01020985 40(1) 10(1) 3866.667 3732.204 0.03864822 40(1) 11(1) 3861.484 3713.614 0.04307881 40(1) 12(1) 3859.533 3706.902 0.03615972 40(1) 13(1) 3854.915 3702.799 0.01539328 40(1) 14(1) 2357.734 2303.256 0.00621969 40(1) 15(1) 2353.817 2299.772 0.01438114 40(1) 16(1) 2350.320 2297.131 0.00678638 40(1) 17(1) 2344.180 2292.764 0.01750816 40(1) 18(1) 2304.203 2258.022 0.00882113 40(1) 19(1) 2301.097 2247.491 0.04881232 40(1) 20(1) 2297.545 2252.003 0.04471121 40(1) 21(1) 2265.149 2220.432 0.00635949 40(1) 22(1) 2198.294 2151.432 0.02837173 40(1) 23(1) 2192.643 2146.531 0.03047841 40(1) 24(1) 2135.408 2092.586 0.01111907 40(1) 25(1) 2130.920 2081.910 0.01637096 40(1) 26(1) 2123.038 2079.311 0.03204467 40(1) 27(1) 2110.392 2067.477 0.00214212 40(1) 28(1) 2072.876 2031.871 0.00725320 40(1) 29(1) 2029.455 1986.352 0.13503390 40(1) 30(1) 1952.508 1917.219 0.05887702 40(1) 31(1) 1900.220 1867.996 0.02912346 40(1) 32(1) 1871.297 1825.552 0.04232941 40(1) 33(1) 1868.438 1829.529 0.01952618 40(1) 34(1) 1828.893 1796.277 0.01309477 40(1) 35(1) 1826.853 1798.620 0.01003709 40(1) 36(1) 1800.545 1767.527 0.03810233 40(1) 37(1) 1777.872 1749.803 0.00446803 40(1) 38(1) 1712.503 1677.321 0.15657751 40(1) 39(1) 1698.570 1664.978 0.22846451 41(1) 1(1) 3872.105 3718.492 0.04864286 41(1) 2(1) 3871.076 3714.262 0.02208465 41(1) 3(1) 3869.170 3716.909 0.02061935 41(1) 4(1) 3865.153 3717.318 0.00091011 41(1) 5(1) 3847.039 3695.989 0.03983614 41(1) 6(1) 3841.857 3699.923 0.01694816 41(1) 7(1) 3831.766 3675.716 0.00532877 41(1) 8(1) 3816.302 3665.544 0.05076865 41(1) 9(1) 3810.945 3661.649 0.01602851 41(1) 10(1) 3808.095 3676.905 0.15343272 41(1) 11(1) 3802.912 3657.906 0.00838619 41(1) 12(1) 3800.961 3651.518 0.02330932 41(1) 13(1) 3796.343 3647.033 0.02114348 41(1) 14(1) 2299.162 2248.020 0.00333297 41(1) 15(1) 2295.245 2244.888 0.00346558 41(1) 16(1) 2291.748 2241.554 0.00771318 41(1) 17(1) 2285.608 2237.288 0.00177372 41(1) 18(1) 2245.631 2202.367 0.01027788 41(1) 19(1) 2242.525 2190.264 0.06238501 41(1) 20(1) 2238.973 2196.236 0.12403718 41(1) 21(1) 2206.577 2165.110 0.00763829 41(1) 22(1) 2139.722 2096.031 0.03373834 41(1) 23(1) 2134.071 2092.165 0.02995553 41(1) 24(1) 2076.836 2037.446 0.02170803 41(1) 25(1) 2072.348 2025.602 0.07822845 41(1) 26(1) 2064.466 2024.009 0.03863783 41(1) 27(1) 2051.820 2012.173 0.00320855 41(1) 28(1) 2014.304 1976.979 0.02717645 41(1) 29(1) 1970.883 1930.706 0.17027633 41(1) 30(1) 1893.936 1862.164 0.12164591 41(1) 31(1) 1841.648 1813.195 0.08138850 41(1) 32(1) 1812.725 1771.848 0.01304312 41(1) 33(1) 1809.866 1774.323 0.00998077 41(1) 34(1) 1770.321 1741.077 0.01333589 41(1) 35(1) 1768.281 1743.336 0.04917795 41(1) 36(1) 1741.973 1712.948 0.01068859 41(1) 37(1) 1719.300 1694.513 0.07999549 41(1) 38(1) 1653.931 1623.018 0.12814034 41(1) 39(1) 1639.998 1611.323 0.16810412 41(1) 40(1) 1635.943 1604.572 0.44295014 42(1) 1(1) 3825.398 3674.143 0.01228827 42(1) 2(1) 3824.368 3667.840 0.03081631 42(1) 3(1) 3822.462 3670.388 0.02525096 42(1) 4(1) 3818.445 3670.574 0.01819214 42(1) 5(1) 3800.332 3649.676 0.03047499 42(1) 6(1) 3795.149 3653.552 0.00778094 42(1) 7(1) 3785.058 3628.221 0.01249546 42(1) 8(1) 3769.594 3620.604 0.07674992 42(1) 9(1) 3764.237 3615.048 0.01517353 42(1) 10(1) 3761.388 3630.801 0.01743595 42(1) 11(1) 3756.205 3611.627 0.00581340 42(1) 12(1) 3754.253 3604.057 0.09202548 42(1) 13(1) 3749.636 3600.973 0.01879207 42(1) 14(1) 2252.455 2201.303 0.01075699 42(1) 15(1) 2248.537 2198.264 0.05212997 42(1) 16(1) 2245.040 2195.340 0.01217476 42(1) 17(1) 2238.900 2191.101 0.00522959 42(1) 18(1) 2198.923 2155.770 0.14879300 42(1) 19(1) 2195.817 2146.270 0.07990657 42(1) 20(1) 2192.265 2150.533 0.02619736 42(1) 21(1) 2159.870 2118.788 0.02032774 42(1) 22(1) 2093.014 2050.047 0.01543799 42(1) 23(1) 2087.363 2046.200 0.00288560 42(1) 24(1) 2030.128 1991.446 0.03995089 42(1) 25(1) 2025.640 1980.674 0.15946791 42(1) 26(1) 2017.758 1977.158 0.16465397 42(1) 27(1) 2005.113 1965.731 0.02957389 42(1) 28(1) 1967.596 1930.570 0.02131381 42(1) 29(1) 1924.175 1884.439 0.30012104 42(1) 30(1) 1847.229 1815.473 0.07558800 42(1) 31(1) 1794.941 1766.751 0.02847260 42(1) 32(1) 1766.017 1725.518 0.03633717 42(1) 33(1) 1763.158 1727.999 0.06998720 42(1) 34(1) 1723.613 1695.027 0.01524887 42(1) 35(1) 1721.573 1697.125 0.14588659 42(1) 36(1) 1695.266 1666.843 0.01002830 42(1) 37(1) 1672.593 1648.523 0.04397113 42(1) 38(1) 1607.223 1577.300 0.02438395 42(1) 39(1) 1593.291 1564.841 0.03675908 42(1) 40(1) 1589.236 1559.749 0.10808077 42(1) 41(1) 1530.664 1505.063 0.23440145 43(1) 1(1) 3793.542 3641.247 0.07463043 43(1) 2(1) 3792.512 3636.061 0.02229489 43(1) 3(1) 3790.607 3638.167 0.02680468 43(1) 4(1) 3786.590 3638.237 0.01610859 43(1) 5(1) 3768.476 3617.677 0.01215302 43(1) 6(1) 3763.293 3621.450 0.01104958 43(1) 7(1) 3753.203 3595.221 0.01990944 43(1) 8(1) 3737.739 3587.568 0.00293032 43(1) 9(1) 3732.381 3582.552 0.01606331 43(1) 10(1) 3729.532 3596.644 0.10167448 43(1) 11(1) 3724.349 3579.387 0.01376020 43(1) 12(1) 3722.398 3571.034 0.10402072 43(1) 13(1) 3717.780 3568.792 0.00140740 43(1) 14(1) 2220.599 2168.786 0.01925442 43(1) 15(1) 2216.682 2166.361 0.00944326 43(1) 16(1) 2213.185 2162.919 0.02107576 43(1) 17(1) 2207.044 2158.891 0.00164911 43(1) 18(1) 2167.068 2124.294 0.15643970 43(1) 19(1) 2163.962 2114.280 0.00740079 43(1) 20(1) 2160.410 2118.575 0.12169956 43(1) 21(1) 2128.014 2086.512 0.03130544 43(1) 22(1) 2061.158 2017.515 0.01320673 43(1) 23(1) 2055.508 2013.486 0.01304694 43(1) 24(1) 1998.273 1959.252 0.02893345 43(1) 25(1) 1993.785 1948.658 0.04526027 43(1) 26(1) 1985.902 1944.612 0.17354913 43(1) 27(1) 1973.257 1933.207 0.07702428 43(1) 28(1) 1935.741 1898.833 0.04027586 43(1) 29(1) 1892.320 1852.611 0.02734787 43(1) 30(1) 1815.373 1783.486 0.03188351 43(1) 31(1) 1763.085 1734.653 0.01981731 43(1) 32(1) 1734.162 1693.518 0.01815774 43(1) 33(1) 1731.302 1695.733 0.08029619 43(1) 34(1) 1691.757 1662.978 0.01031772 43(1) 35(1) 1689.718 1667.268 0.18346185 43(1) 36(1) 1663.410 1634.396 0.01557649 43(1) 37(1) 1640.737 1616.346 0.10227774 43(1) 38(1) 1575.368 1544.869 0.05490885 43(1) 39(1) 1561.435 1532.510 0.03213052 43(1) 40(1) 1557.380 1527.127 0.14339835 43(1) 41(1) 1498.808 1472.494 1.97356708 43(1) 42(1) 1452.100 1423.046 39.43978387 44(1) 1(1) 3791.076 3636.972 0.01339117 44(1) 2(1) 3790.046 3630.057 0.15348978 44(1) 3(1) 3788.141 3634.023 0.03659242 44(1) 4(1) 3784.124 3635.013 0.00006660 44(1) 5(1) 3766.010 3613.709 0.06381997 44(1) 6(1) 3760.827 3617.544 0.01307553 44(1) 7(1) 3750.737 3593.306 0.00608484 44(1) 8(1) 3735.272 3581.250 0.13579438 44(1) 9(1) 3729.915 3579.354 0.00635671 44(1) 10(1) 3727.066 3595.034 0.02503629 44(1) 11(1) 3721.883 3576.039 0.02243702 44(1) 12(1) 3719.931 3569.186 0.01661943 44(1) 13(1) 3715.314 3565.213 0.02041350 44(1) 14(1) 2218.133 2165.723 0.00039286 44(1) 15(1) 2214.216 2162.477 0.02565665 44(1) 16(1) 2210.718 2159.697 0.01050458 44(1) 17(1) 2204.578 2155.068 0.00897902 44(1) 18(1) 2164.601 2120.913 0.02009138 44(1) 19(1) 2161.496 2109.520 0.21234074 44(1) 20(1) 2157.943 2114.495 0.12012541 44(1) 21(1) 2125.548 2083.328 0.00147104 44(1) 22(1) 2058.692 2011.814 0.01681917 44(1) 23(1) 2053.042 2010.040 0.00727501 44(1) 24(1) 1995.807 1955.303 0.03601650 44(1) 25(1) 1991.319 1944.783 0.02782392 44(1) 26(1) 1983.436 1941.869 0.04315289 44(1) 27(1) 1970.791 1930.130 0.00811121 44(1) 28(1) 1933.275 1894.985 0.01522638 44(1) 29(1) 1889.853 1849.000 0.13904312 44(1) 30(1) 1812.907 1779.785 0.01281148 44(1) 31(1) 1760.619 1731.634 0.09335319 44(1) 32(1) 1731.696 1690.046 0.01135219 44(1) 33(1) 1728.836 1692.273 0.01315969 44(1) 34(1) 1689.291 1658.644 0.02815328 44(1) 35(1) 1687.251 1661.193 0.00897366 44(1) 36(1) 1660.944 1630.397 0.02757980 44(1) 37(1) 1638.271 1613.301 0.06931406 44(1) 38(1) 1572.902 1541.225 0.10976204 44(1) 39(1) 1558.969 1528.597 0.05308820 44(1) 40(1) 1554.914 1523.985 0.36931631 44(1) 41(1) 1496.342 1469.257 1.24966825 44(1) 42(1) 1449.634 1424.434 11.64047780 44(1) 43(1) 1417.779 1388.883 0.68609930 45(1) 1(1) 3731.248 3582.993 0.01519980 45(1) 2(1) 3730.218 3577.054 0.00862849 45(1) 3(1) 3728.313 3579.387 0.05504194 45(1) 4(1) 3724.296 3579.780 0.01136150 45(1) 5(1) 3706.182 3558.336 0.02038907 45(1) 6(1) 3700.999 3562.086 0.00999780 45(1) 7(1) 3690.909 3536.270 0.07801913 45(1) 8(1) 3675.444 3528.418 0.02380706 45(1) 9(1) 3670.087 3523.947 0.00350705 45(1) 10(1) 3667.238 3538.604 0.07435826 45(1) 11(1) 3662.055 3520.254 0.00926850 45(1) 12(1) 3660.104 3512.113 0.05957731 45(1) 13(1) 3655.486 3509.566 0.01095751 45(1) 14(1) 2158.305 2109.739 0.01382328 45(1) 15(1) 2154.388 2107.168 0.04247315 45(1) 16(1) 2150.891 2104.104 0.01325570 45(1) 17(1) 2144.750 2100.025 0.00256005 45(1) 18(1) 2104.773 2065.010 0.16263795 45(1) 19(1) 2101.668 2054.520 0.09634134 45(1) 20(1) 2098.116 2060.479 0.04069441 45(1) 21(1) 2065.720 2027.679 0.02452289 45(1) 22(1) 1998.864 1956.863 0.00020805 45(1) 23(1) 1993.214 1954.758 0.00477928 45(1) 24(1) 1935.979 1900.278 0.06404891 45(1) 25(1) 1931.491 1887.321 0.10220995 45(1) 26(1) 1923.608 1887.007 0.13192245 45(1) 27(1) 1910.963 1874.369 0.17114128 45(1) 28(1) 1873.447 1839.839 0.04511390 45(1) 29(1) 1830.025 1792.393 0.43172599 45(1) 30(1) 1753.079 1724.123 0.10540528 45(1) 31(1) 1700.791 1675.514 0.01708807 45(1) 32(1) 1671.868 1634.744 0.01378617 45(1) 33(1) 1669.008 1636.969 0.05061883 45(1) 34(1) 1629.463 1604.662 0.23858511 45(1) 35(1) 1627.424 1607.904 0.02362603 45(1) 36(1) 1601.116 1575.964 0.20434490 45(1) 37(1) 1578.443 1557.570 0.03813427 45(1) 38(1) 1513.074 1486.529 0.42267083 45(1) 39(1) 1499.141 1472.886 1.52316141 45(1) 40(1) 1495.086 1468.392 2.48258720 45(1) 41(1) 1436.514 1411.491 0.98718404 45(1) 42(1) 1389.806 1365.523 1.16089311 45(1) 43(1) 1357.951 1333.895 0.36318537 45(1) 44(1) 1355.485 1332.909 0.25684261 46(1) 1(1) 3677.580 3531.731 0.03347100 46(1) 2(1) 3676.550 3525.332 0.02621025 46(1) 3(1) 3674.645 3528.045 0.00486613 46(1) 4(1) 3670.628 3528.113 0.00754282 46(1) 5(1) 3652.514 3506.983 0.03306367 46(1) 6(1) 3647.331 3510.706 0.01097039 46(1) 7(1) 3637.241 3486.455 0.01910916 46(1) 8(1) 3621.776 3475.367 0.03037201 46(1) 9(1) 3616.419 3472.330 0.01698621 46(1) 10(1) 3613.570 3486.329 0.06162219 46(1) 11(1) 3608.387 3468.667 0.00462676 46(1) 12(1) 3606.436 3462.239 0.01605224 46(1) 13(1) 3601.818 3458.214 0.01069763 46(1) 14(1) 2104.637 2058.750 0.00019357 46(1) 15(1) 2100.720 2055.220 0.00600887 46(1) 16(1) 2097.222 2052.413 0.00826070 46(1) 17(1) 2091.082 2048.462 0.02056196 46(1) 18(1) 2051.105 2013.646 0.07583985 46(1) 19(1) 2048.000 2003.594 0.11984288 46(1) 20(1) 2044.448 2010.004 0.09638047 46(1) 21(1) 2012.052 1976.206 0.00353357 46(1) 22(1) 1945.196 1907.137 0.00045826 46(1) 23(1) 1939.546 1903.282 0.00430893 46(1) 24(1) 1882.311 1848.599 0.16139787 46(1) 25(1) 1877.823 1838.172 0.10868848 46(1) 26(1) 1869.940 1833.829 0.39168786 46(1) 27(1) 1857.295 1823.283 0.02849260 46(1) 28(1) 1819.779 1788.294 0.06859134 46(1) 29(1) 1776.357 1740.319 0.19760467 46(1) 30(1) 1699.411 1672.657 0.06943999 46(1) 31(1) 1647.123 1624.274 0.04738305 46(1) 32(1) 1618.200 1582.886 0.08776608 46(1) 33(1) 1615.340 1585.929 0.06676305 46(1) 34(1) 1575.795 1552.230 0.03846435 46(1) 35(1) 1573.756 1554.001 0.26674422 46(1) 36(1) 1547.448 1524.234 0.02814385 46(1) 37(1) 1524.775 1507.017 0.23383913 46(1) 38(1) 1459.406 1435.277 6.63516591 46(1) 39(1) 1445.473 1420.844 7.42809781 46(1) 40(1) 1441.418 1414.526 10.18601566 46(1) 41(1) 1382.846 1361.270 0.51815046 46(1) 42(1) 1336.138 1315.680 1.44180132 46(1) 43(1) 1304.283 1283.060 2.67203738 46(1) 44(1) 1301.817 1279.702 0.55967231 46(1) 45(1) 1241.989 1223.645 1.20618615 47(1) 1(1) 3581.959 3442.336 0.05418069 47(1) 2(1) 3580.929 3436.313 0.04777296 47(1) 3(1) 3579.024 3438.843 0.02730571 47(1) 4(1) 3575.007 3439.074 0.00442985 47(1) 5(1) 3556.893 3417.521 0.20305883 47(1) 6(1) 3551.711 3421.434 0.18270870 47(1) 7(1) 3541.620 3397.341 0.00117663 47(1) 8(1) 3526.156 3387.983 0.00872707 47(1) 9(1) 3520.799 3383.387 0.00321903 47(1) 10(1) 3517.949 3398.818 0.00271975 47(1) 11(1) 3512.766 3379.419 0.02648727 47(1) 12(1) 3510.815 3373.211 0.00060875 47(1) 13(1) 3506.197 3368.762 0.02763953 47(1) 14(1) 2009.016 1969.858 0.00231739 47(1) 15(1) 2005.099 1967.013 0.24147034 47(1) 16(1) 2001.602 1963.928 0.06776339 47(1) 17(1) 1995.462 1959.594 0.00329589 47(1) 18(1) 1955.485 1924.631 0.00202876 47(1) 19(1) 1952.379 1914.060 0.03331271 47(1) 20(1) 1948.827 1918.943 0.02847572 47(1) 21(1) 1916.431 1886.909 0.00021310 47(1) 22(1) 1849.576 1818.970 0.06643794 47(1) 23(1) 1843.925 1813.291 0.05284208 47(1) 24(1) 1786.690 1759.221 0.01934587 47(1) 25(1) 1782.202 1747.257 0.11457130 47(1) 26(1) 1774.320 1745.983 0.00640738 47(1) 27(1) 1761.674 1734.201 0.00153025 47(1) 28(1) 1724.158 1698.784 0.00580483 47(1) 29(1) 1680.737 1652.727 0.11480172 47(1) 30(1) 1603.790 1583.398 0.00174143 47(1) 31(1) 1551.502 1534.675 0.00013670 47(1) 32(1) 1522.579 1492.601 0.05076845 47(1) 33(1) 1519.720 1496.262 0.04998312 47(1) 34(1) 1480.175 1462.539 0.12056497 47(1) 35(1) 1478.135 1465.128 0.00337080 47(1) 36(1) 1451.827 1434.320 0.23522487 47(1) 37(1) 1429.154 1415.845 0.93876311 47(1) 38(1) 1363.785 1344.866 0.03171102 47(1) 39(1) 1349.852 1332.217 1.35592245 47(1) 40(1) 1345.797 1327.420 0.43890638 47(1) 41(1) 1287.225 1274.831 9.48312566 47(1) 42(1) 1240.518 1226.363 0.04152313 47(1) 43(1) 1208.662 1194.351 0.00571101 47(1) 44(1) 1206.196 1191.154 0.01292380 47(1) 45(1) 1146.368 1135.130 0.16900488 47(1) 46(1) 1092.700 1084.002 0.45088217 48(1) 1(1) 3485.121 3344.687 0.06556646 48(1) 2(1) 3484.091 3338.658 0.02223602 48(1) 3(1) 3482.186 3341.032 0.01495871 48(1) 4(1) 3478.169 3341.072 0.01222043 48(1) 5(1) 3460.055 3320.140 0.03184540 48(1) 6(1) 3454.873 3323.927 0.01835313 48(1) 7(1) 3444.782 3299.455 0.00479570 48(1) 8(1) 3429.318 3289.986 0.02247563 48(1) 9(1) 3423.961 3285.413 0.01306534 48(1) 10(1) 3421.111 3300.775 0.01023113 48(1) 11(1) 3415.928 3281.959 0.00348191 48(1) 12(1) 3413.977 3275.267 0.02536532 48(1) 13(1) 3409.359 3271.227 0.00623988 48(1) 14(1) 1912.178 1871.901 0.00053184 48(1) 15(1) 1908.261 1868.492 0.00546641 48(1) 16(1) 1904.764 1865.846 0.01018756 48(1) 17(1) 1898.624 1861.561 0.00816793 48(1) 18(1) 1858.647 1827.011 0.01771233 48(1) 19(1) 1855.541 1815.412 0.02751521 48(1) 20(1) 1851.989 1821.127 0.01749869 48(1) 21(1) 1819.593 1789.065 0.00086001 48(1) 22(1) 1752.738 1719.851 0.01193405 48(1) 23(1) 1747.087 1715.899 0.02734476 48(1) 24(1) 1689.852 1661.686 0.03035896 48(1) 25(1) 1685.364 1651.091 0.05075771 48(1) 26(1) 1677.482 1648.350 0.41648649 48(1) 27(1) 1664.836 1636.425 0.00513512 48(1) 28(1) 1627.320 1601.131 0.02908836 48(1) 29(1) 1583.899 1554.503 0.07436874 48(1) 30(1) 1506.952 1485.048 1.77567798 48(1) 31(1) 1454.664 1437.271 26.98172774 48(1) 32(1) 1425.741 1395.385 0.00408662 48(1) 33(1) 1422.882 1398.373 0.27053615 48(1) 34(1) 1383.337 1364.975 0.03595514 48(1) 35(1) 1381.297 1366.719 0.11594280 48(1) 36(1) 1354.989 1336.616 0.00920789 48(1) 37(1) 1332.316 1318.453 0.00239603 48(1) 38(1) 1266.947 1247.103 0.02344311 48(1) 39(1) 1253.014 1235.105 0.01017772 48(1) 40(1) 1248.959 1230.061 0.05183609 48(1) 41(1) 1190.387 1175.038 1.06449213 48(1) 42(1) 1143.680 1128.518 2.09378477 48(1) 43(1) 1111.824 1096.136 2.06262324 48(1) 44(1) 1109.358 1093.584 21.70558855 48(1) 45(1) 1049.530 1036.670 0.36568072 48(1) 46(1) 995.862 985.534 0.69573768 48(1) 47(1) 900.241 896.925 0.50894604 49(1) 1(1) 3413.542 3268.185 0.02888990 49(1) 2(1) 3412.512 3262.162 0.03625272 49(1) 3(1) 3410.607 3264.503 0.05880080 49(1) 4(1) 3406.590 3264.597 0.10449672 49(1) 5(1) 3388.476 3243.796 0.00138273 49(1) 6(1) 3383.293 3247.593 0.00333462 49(1) 7(1) 3373.203 3223.187 0.00378241 49(1) 8(1) 3357.739 3213.781 0.01292504 49(1) 9(1) 3352.381 3208.922 0.01666239 49(1) 10(1) 3349.532 3224.762 0.01969959 49(1) 11(1) 3344.349 3205.687 0.00243629 49(1) 12(1) 3342.398 3198.962 0.01580295 49(1) 13(1) 3337.780 3194.913 0.00204925 49(1) 14(1) 1840.599 1795.754 0.00773854 49(1) 15(1) 1836.682 1792.496 0.00156228 49(1) 16(1) 1833.185 1789.506 0.02065860 49(1) 17(1) 1827.044 1785.158 0.00340257 49(1) 18(1) 1787.068 1750.489 0.01126788 49(1) 19(1) 1783.962 1739.675 0.06197376 49(1) 20(1) 1780.410 1744.634 0.03939727 49(1) 21(1) 1748.014 1712.892 0.05394898 49(1) 22(1) 1681.158 1643.619 0.01088494 49(1) 23(1) 1675.508 1639.587 0.00231348 49(1) 24(1) 1618.273 1585.235 0.01321142 49(1) 25(1) 1613.785 1574.792 0.01048946 49(1) 26(1) 1605.902 1569.518 0.01393784 49(1) 27(1) 1593.257 1559.712 0.03995858 49(1) 28(1) 1555.741 1524.890 0.00372156 49(1) 29(1) 1512.320 1478.807 0.55398469 49(1) 30(1) 1435.373 1409.615 0.17095213 49(1) 31(1) 1383.085 1360.634 0.01338764 49(1) 32(1) 1354.162 1319.835 0.09044947 49(1) 33(1) 1351.302 1321.258 0.22530282 49(1) 34(1) 1311.757 1289.227 0.23596875 49(1) 35(1) 1309.718 1292.683 0.49126270 49(1) 36(1) 1283.410 1260.844 0.18333833 49(1) 37(1) 1260.737 1242.012 1.01025890 49(1) 38(1) 1195.368 1170.908 0.00307110 49(1) 39(1) 1181.435 1158.897 0.13021256 49(1) 40(1) 1177.380 1153.703 0.11926093 49(1) 41(1) 1118.808 1098.370 0.65934731 49(1) 42(1) 1072.101 1052.149 0.05811081 49(1) 43(1) 1040.245 1019.881 0.25595584 49(1) 44(1) 1037.779 1016.226 0.04219666 49(1) 45(1) 977.951 959.915 9.50003868 49(1) 46(1) 924.283 909.784 0.84714267 49(1) 47(1) 828.662 820.606 0.87147911 49(1) 48(1) 731.824 724.776 3.20235097 50(1) 1(1) 3366.963 3221.514 0.07200704 50(1) 2(1) 3365.934 3215.004 0.03187946 50(1) 3(1) 3364.028 3217.721 0.00714403 50(1) 4(1) 3360.011 3218.159 0.01656088 50(1) 5(1) 3341.898 3197.067 0.04748631 50(1) 6(1) 3336.715 3200.739 0.03368526 50(1) 7(1) 3326.624 3176.568 0.10317425 50(1) 8(1) 3311.160 3166.914 0.02076515 50(1) 9(1) 3305.803 3162.421 0.00165771 50(1) 10(1) 3302.953 3178.259 0.02749751 50(1) 11(1) 3297.770 3159.091 0.03065154 50(1) 12(1) 3295.819 3152.477 0.00421111 50(1) 13(1) 3291.201 3148.416 0.02337920 50(1) 14(1) 1794.020 1748.646 0.01199731 50(1) 15(1) 1790.103 1745.354 0.00642916 50(1) 16(1) 1786.606 1742.719 0.01420860 50(1) 17(1) 1780.466 1738.243 0.01023078 50(1) 18(1) 1740.489 1703.801 0.04615879 50(1) 19(1) 1737.383 1692.623 0.03129286 50(1) 20(1) 1733.831 1697.721 0.07766835 50(1) 21(1) 1701.435 1666.159 0.00050607 50(1) 22(1) 1634.580 1596.909 0.01133868 50(1) 23(1) 1628.929 1593.491 0.03457874 50(1) 24(1) 1571.694 1538.415 0.01918473 50(1) 25(1) 1567.206 1527.946 0.01591448 50(1) 26(1) 1559.324 1525.293 0.00978377 50(1) 27(1) 1546.678 1512.344 0.00228051 50(1) 28(1) 1509.162 1477.878 1.37767727 50(1) 29(1) 1465.741 1432.503 0.24348588 50(1) 30(1) 1388.794 1363.322 0.12415417 50(1) 31(1) 1336.506 1313.330 0.27984716 50(1) 32(1) 1307.583 1272.180 0.00993157 50(1) 33(1) 1304.724 1275.347 0.04504837 50(1) 34(1) 1265.179 1240.797 1.21825132 50(1) 35(1) 1263.139 1244.533 0.04409125 50(1) 36(1) 1236.831 1213.902 0.14232453 50(1) 37(1) 1214.158 1195.056 0.02994775 50(1) 38(1) 1148.789 1123.730 0.06472211 50(1) 39(1) 1134.857 1111.539 0.04623550 50(1) 40(1) 1130.801 1106.423 0.14655479 50(1) 41(1) 1072.230 1051.636 0.06806438 50(1) 42(1) 1025.522 1006.223 13.41590323 50(1) 43(1) 993.666 973.760 0.26197798 50(1) 44(1) 991.200 969.683 0.86092887 50(1) 45(1) 931.372 913.715 0.62847962 50(1) 46(1) 877.704 862.932 0.89611721 50(1) 47(1) 782.083 774.670 0.35053815 50(1) 48(1) 685.245 675.482 3.14235211 50(1) 49(1) 613.666 598.097 0.36763187 51(1) 1(1) 3347.541 3199.491 0.05679430 51(1) 2(1) 3346.511 3193.625 0.00873104 51(1) 3(1) 3344.605 3196.080 0.02135094 51(1) 4(1) 3340.588 3196.361 0.05349189 51(1) 5(1) 3322.475 3175.535 0.10268191 51(1) 6(1) 3317.292 3179.062 0.05390983 51(1) 7(1) 3307.201 3154.785 0.09841912 51(1) 8(1) 3291.737 3145.293 0.01777214 51(1) 9(1) 3286.380 3140.645 0.01097132 51(1) 10(1) 3283.531 3156.391 0.04568012 51(1) 11(1) 3278.348 3137.523 0.05882399 51(1) 12(1) 3276.396 3130.691 0.00952144 51(1) 13(1) 3271.779 3127.078 0.05806418 51(1) 14(1) 1774.598 1726.748 0.01989529 51(1) 15(1) 1770.680 1724.134 0.01088458 51(1) 16(1) 1767.183 1721.066 0.01484230 51(1) 17(1) 1761.043 1716.590 0.02783807 51(1) 18(1) 1721.066 1682.126 0.04506783 51(1) 19(1) 1717.960 1672.128 0.00779555 51(1) 20(1) 1714.408 1676.016 0.09714004 51(1) 21(1) 1682.012 1644.367 0.00147218 51(1) 22(1) 1615.157 1574.796 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52(1) 22(1) 1602.733 1561.241 0.01621485 52(1) 23(1) 1597.083 1557.629 0.00215821 52(1) 24(1) 1539.848 1503.153 0.01344071 52(1) 25(1) 1535.360 1492.522 0.02105852 52(1) 26(1) 1527.477 1489.774 0.11908060 52(1) 27(1) 1514.832 1477.456 0.64118848 52(1) 28(1) 1477.316 1442.600 0.00510470 52(1) 29(1) 1433.895 1396.132 0.20050085 52(1) 30(1) 1356.948 1328.126 0.08663203 52(1) 31(1) 1304.660 1278.556 0.12948229 52(1) 32(1) 1275.737 1237.022 0.31808275 52(1) 33(1) 1272.877 1239.467 1.11792276 52(1) 34(1) 1233.332 1206.057 0.05403857 52(1) 35(1) 1231.293 1208.810 0.06378817 52(1) 36(1) 1204.985 1177.868 0.18013887 52(1) 37(1) 1182.312 1160.940 2.00968887 52(1) 38(1) 1116.943 1088.533 0.35062706 52(1) 39(1) 1103.010 1076.007 7.26117615 52(1) 40(1) 1098.955 1071.168 0.73341382 52(1) 41(1) 1040.383 1015.892 1.46212661 52(1) 42(1) 993.676 969.646 0.96161106 52(1) 43(1) 961.820 937.733 0.18325554 52(1) 44(1) 959.354 934.104 1.15589774 52(1) 45(1) 899.526 878.429 0.33259040 52(1) 46(1) 845.858 827.612 3.70622657 52(1) 47(1) 750.237 739.211 6.48444490 52(1) 48(1) 653.399 640.508 2.33493598 52(1) 49(1) 581.820 563.182 1.43320680 52(1) 50(1) 535.241 516.170 0.01749641 52(1) 51(1) 515.818 493.601 0.15160346 53(1) 1(1) 3291.545 3138.501 0.04228102 53(1) 2(1) 3290.515 3132.085 0.11770995 53(1) 3(1) 3288.610 3134.780 0.22293404 53(1) 4(1) 3284.593 3135.361 0.32566132 53(1) 5(1) 3266.479 3113.909 0.06699849 53(1) 6(1) 3261.296 3117.723 0.02198953 53(1) 7(1) 3251.206 3094.022 0.01475527 53(1) 8(1) 3235.741 3083.953 0.00845007 53(1) 9(1) 3230.384 3079.354 0.01023046 53(1) 10(1) 3227.535 3095.015 0.02311471 53(1) 11(1) 3222.352 3075.798 0.01276168 53(1) 12(1) 3220.400 3070.066 0.02060268 53(1) 13(1) 3215.783 3065.027 0.02633482 53(1) 14(1) 1718.602 1664.915 0.12253041 53(1) 15(1) 1714.685 1662.439 0.03650725 53(1) 16(1) 1711.187 1659.614 0.06842080 53(1) 17(1) 1705.047 1656.003 0.00801540 53(1) 18(1) 1665.070 1620.831 0.00234014 53(1) 19(1) 1661.965 1609.874 0.00113190 53(1) 20(1) 1658.412 1615.255 0.00635784 53(1) 21(1) 1626.017 1583.294 0.00082638 53(1) 22(1) 1559.161 1513.937 0.00146299 53(1) 23(1) 1553.511 1510.036 0.00042555 53(1) 24(1) 1496.276 1455.314 9.87168541 53(1) 25(1) 1491.787 1445.022 0.04199473 53(1) 26(1) 1483.905 1440.514 0.53794626 53(1) 27(1) 1471.260 1429.415 0.39781687 53(1) 28(1) 1433.744 1395.257 0.02114829 53(1) 29(1) 1390.322 1349.214 0.04158596 53(1) 30(1) 1313.376 1280.041 0.00799035 53(1) 31(1) 1261.088 1230.633 0.66124653 53(1) 32(1) 1232.164 1189.730 0.03180279 53(1) 33(1) 1229.305 1192.153 0.03139728 53(1) 34(1) 1189.760 1158.489 0.08191785 53(1) 35(1) 1187.720 1162.744 0.01459995 53(1) 36(1) 1161.413 1130.997 0.01358932 53(1) 37(1) 1138.740 1112.606 0.03097360 53(1) 38(1) 1073.370 1041.074 0.22991292 53(1) 39(1) 1059.438 1028.536 0.91991618 53(1) 40(1) 1055.383 1024.154 1.84522331 53(1) 41(1) 996.811 968.865 0.03214265 53(1) 42(1) 950.103 922.543 0.09486889 53(1) 43(1) 918.248 890.166 0.17390368 53(1) 44(1) 915.781 886.848 0.22683506 53(1) 45(1) 855.954 831.002 11.95417826 53(1) 46(1) 802.286 779.642 0.19338137 53(1) 47(1) 706.665 691.113 53.04926209 53(1) 48(1) 609.827 592.718 0.00909628 53(1) 49(1) 538.248 515.929 0.01024948 53(1) 50(1) 491.669 466.942 0.19681804 53(1) 51(1) 472.246 444.649 0.04764998 53(1) 52(1) 459.823 432.081 0.04873829 54(1) 1(1) 3231.580 3098.791 0.07097807 54(1) 2(1) 3230.550 3092.614 0.05068552 54(1) 3(1) 3228.645 3095.106 0.25866269 54(1) 4(1) 3224.628 3095.067 0.20715950 54(1) 5(1) 3206.514 3074.012 0.02861205 54(1) 6(1) 3201.331 3077.873 0.01055355 54(1) 7(1) 3191.241 3053.173 0.06038407 54(1) 8(1) 3175.776 3044.072 0.00882056 54(1) 9(1) 3170.419 3039.680 0.02808250 54(1) 10(1) 3167.570 3058.907 0.03389366 54(1) 11(1) 3162.387 3036.354 0.02654250 54(1) 12(1) 3160.435 3029.149 0.03233538 54(1) 13(1) 3155.818 3025.020 0.00797579 54(1) 14(1) 1658.637 1626.524 0.09149346 54(1) 15(1) 1654.720 1622.723 0.03683225 54(1) 16(1) 1651.222 1620.243 0.04023919 54(1) 17(1) 1645.082 1615.343 0.01842177 54(1) 18(1) 1605.105 1581.809 0.03892887 54(1) 19(1) 1602.000 1569.928 0.00961567 54(1) 20(1) 1598.447 1575.778 0.02791879 54(1) 21(1) 1566.052 1543.808 0.07181207 54(1) 22(1) 1499.196 1473.955 0.50696919 54(1) 23(1) 1493.546 1469.648 0.59111052 54(1) 24(1) 1436.311 1415.916 0.00368719 54(1) 25(1) 1431.823 1405.059 0.02986276 54(1) 26(1) 1423.940 1402.031 0.13582316 54(1) 27(1) 1411.295 1390.766 0.05237230 54(1) 28(1) 1373.779 1355.410 0.03495268 54(1) 29(1) 1330.357 1309.205 0.03292199 54(1) 30(1) 1253.411 1240.793 0.04228589 54(1) 31(1) 1201.123 1190.956 0.01663372 54(1) 32(1) 1172.200 1149.798 0.03378095 54(1) 33(1) 1169.340 1153.020 0.01663174 54(1) 34(1) 1129.795 1119.434 0.08531748 54(1) 35(1) 1127.755 1121.664 0.11881077 54(1) 36(1) 1101.448 1089.959 38.56960750 54(1) 37(1) 1078.775 1072.116 0.08764782 54(1) 38(1) 1013.406 1000.816 0.70213148 54(1) 39(1) 999.473 988.884 0.15227493 54(1) 40(1) 995.418 983.979 0.01299352 54(1) 41(1) 936.846 928.420 0.18046837 54(1) 42(1) 890.138 882.629 3.36127830 54(1) 43(1) 858.283 849.901 5.08488012 54(1) 44(1) 855.817 846.657 4.09094100 54(1) 45(1) 795.989 791.622 7.71573678 54(1) 46(1) 742.321 740.329 2.07700718 54(1) 47(1) 646.700 650.884 0.03073658 54(1) 48(1) 549.862 552.566 0.28451159 54(1) 49(1) 478.283 476.579 0.18749908 54(1) 50(1) 431.704 429.670 0.25825254 54(1) 51(1) 412.281 406.607 0.01064412 54(1) 52(1) 399.858 394.994 0.08968790 54(1) 53(1) 356.285 344.358 0.05114304 55(1) 1(1) 3227.040 3069.314 0.00965651 55(1) 2(1) 3226.010 3061.254 0.08812087 55(1) 3(1) 3224.104 3064.919 0.28582944 55(1) 4(1) 3220.087 3065.937 0.20086682 55(1) 5(1) 3201.974 3044.702 0.05531710 55(1) 6(1) 3196.791 3048.671 0.01997772 55(1) 7(1) 3186.700 3024.328 0.06608471 55(1) 8(1) 3171.236 3014.161 0.00780805 55(1) 9(1) 3165.879 3010.081 0.03964553 55(1) 10(1) 3163.030 3025.692 0.02272222 55(1) 11(1) 3157.847 3006.718 0.01924359 55(1) 12(1) 3155.895 3000.322 0.03566261 55(1) 13(1) 3151.278 2995.748 0.00086000 55(1) 14(1) 1654.097 1596.228 0.07887248 55(1) 15(1) 1650.179 1593.815 0.02077359 55(1) 16(1) 1646.682 1591.086 0.04106189 55(1) 17(1) 1640.542 1586.870 0.01037380 55(1) 18(1) 1600.565 1552.473 0.04691916 55(1) 19(1) 1597.459 1538.949 0.04008551 55(1) 20(1) 1593.907 1546.949 0.00328744 55(1) 21(1) 1561.511 1513.640 0.04954894 55(1) 22(1) 1494.656 1445.176 0.00469303 55(1) 23(1) 1489.005 1441.109 0.17585556 55(1) 24(1) 1431.770 1387.166 0.03137331 55(1) 25(1) 1427.282 1376.308 0.12908943 55(1) 26(1) 1419.400 1372.810 0.47950501 55(1) 27(1) 1406.754 1361.123 0.04622358 55(1) 28(1) 1369.238 1326.586 0.01533073 55(1) 29(1) 1325.817 1280.318 0.00451253 55(1) 30(1) 1248.871 1211.138 0.12329688 55(1) 31(1) 1196.583 1161.773 0.00530349 55(1) 32(1) 1167.659 1120.776 0.00096825 55(1) 33(1) 1164.800 1122.486 0.01812671 55(1) 34(1) 1125.255 1089.366 0.02217738 55(1) 35(1) 1123.215 1092.306 0.20370472 55(1) 36(1) 1096.908 1061.755 2.81852490 55(1) 37(1) 1074.235 1043.613 0.09269209 55(1) 38(1) 1008.865 972.217 0.04278373 55(1) 39(1) 994.933 959.737 0.42947789 55(1) 40(1) 990.878 954.306 0.30758601 55(1) 41(1) 932.306 899.297 1.02420578 55(1) 42(1) 885.598 853.259 1.47555246 55(1) 43(1) 853.742 821.854 65.96022336 55(1) 44(1) 851.276 817.056 24.56580934 55(1) 45(1) 791.448 762.335 47.37200401 55(1) 46(1) 737.780 710.075 1.39334844 55(1) 47(1) 642.160 621.760 0.12931247 55(1) 48(1) 545.322 523.529 0.13676697 55(1) 49(1) 473.742 446.902 0.14402660 55(1) 50(1) 427.164 398.728 0.10199563 55(1) 51(1) 407.741 377.860 0.08400182 55(1) 52(1) 395.317 360.982 0.06696412 55(1) 53(1) 351.745 315.373 0.00465125 55(1) 54(1) 291.780 277.055 0.36519561 56(1) 1(1) 3152.874 2987.950 0.02600611 56(1) 2(1) 3151.844 2981.687 0.03798373 56(1) 3(1) 3149.939 2983.342 0.23561141 56(1) 4(1) 3145.922 2984.132 0.27641091 56(1) 5(1) 3127.808 2963.448 0.04715799 56(1) 6(1) 3122.626 2967.387 0.02316385 56(1) 7(1) 3112.535 2943.009 0.06698315 56(1) 8(1) 3097.071 2933.406 0.02159008 56(1) 9(1) 3091.714 2928.571 2.55820162 56(1) 10(1) 3088.864 2945.245 0.50788585 56(1) 11(1) 3083.681 2925.386 0.02688071 56(1) 12(1) 3081.730 2919.115 5.10795005 56(1) 13(1) 3077.112 2914.236 0.17031193 56(1) 14(1) 1579.931 1516.570 0.23601674 56(1) 15(1) 1576.014 1512.290 0.02688589 56(1) 16(1) 1572.517 1509.775 0.05572656 56(1) 17(1) 1566.377 1505.615 0.00419024 56(1) 18(1) 1526.400 1471.630 0.05891909 56(1) 19(1) 1523.294 1459.093 0.03648977 56(1) 20(1) 1519.742 1466.753 0.03410435 56(1) 21(1) 1487.346 1432.667 0.76725864 56(1) 22(1) 1420.491 1364.065 0.00175365 56(1) 23(1) 1414.840 1359.944 0.01372716 56(1) 24(1) 1357.605 1306.381 0.00336324 56(1) 25(1) 1353.117 1295.296 0.00588314 56(1) 26(1) 1345.235 1291.977 0.01280279 56(1) 27(1) 1332.589 1280.403 0.05822295 56(1) 28(1) 1295.073 1245.895 0.05272881 56(1) 29(1) 1251.652 1199.206 0.01578538 56(1) 30(1) 1174.705 1129.720 0.02208369 56(1) 31(1) 1122.417 1081.707 0.02951985 56(1) 32(1) 1093.494 1039.315 0.00672874 56(1) 33(1) 1090.634 1041.517 0.04598301 56(1) 34(1) 1051.089 1007.851 32.23337886 56(1) 35(1) 1049.050 1010.439 0.02139780 56(1) 36(1) 1022.742 980.534 0.02568349 56(1) 37(1) 1000.069 962.321 0.01357784 56(1) 38(1) 934.700 890.772 0.03408626 56(1) 39(1) 920.767 878.586 0.01074162 56(1) 40(1) 916.712 873.527 0.00949763 56(1) 41(1) 858.140 818.298 0.06135465 56(1) 42(1) 811.433 771.256 0.75676260 56(1) 43(1) 779.577 739.517 0.44772168 56(1) 44(1) 777.111 735.546 3.25370434 56(1) 45(1) 717.283 681.069 0.08511444 56(1) 46(1) 663.615 629.420 0.06193604 56(1) 47(1) 567.994 540.177 0.01430127 56(1) 48(1) 471.156 443.195 0.02183435 56(1) 49(1) 399.577 361.992 43.48626460 56(1) 50(1) 352.998 318.904 0.44809900 56(1) 51(1) 333.576 296.426 1.75085881 56(1) 52(1) 321.152 279.654 0.07306087 56(1) 53(1) 277.580 232.807 0.07603746 56(1) 54(1) 217.615 195.802 0.13612480 56(1) 55(1) 213.075 161.326 0.03951644 57(1) 1(1) 3143.760 2977.070 0.05268219 57(1) 2(1) 3142.730 2970.883 0.10921486 57(1) 3(1) 3140.825 2972.832 0.02676329 57(1) 4(1) 3136.808 2973.288 0.07666735 57(1) 5(1) 3118.694 2952.534 0.08797897 57(1) 6(1) 3113.511 2956.512 0.22490082 57(1) 7(1) 3103.421 2931.672 0.01680438 57(1) 8(1) 3087.956 2922.588 0.08971318 57(1) 9(1) 3082.599 2917.392 2.30685290 57(1) 10(1) 3079.750 2933.237 0.65211188 57(1) 11(1) 3074.567 2914.308 0.15859377 57(1) 12(1) 3072.616 2907.552 0.12088231 57(1) 13(1) 3067.998 2902.821 0.08200033 57(1) 14(1) 1570.817 1505.034 0.03389267 57(1) 15(1) 1566.900 1501.777 0.01486190 57(1) 16(1) 1563.402 1498.924 0.02505725 57(1) 17(1) 1557.262 1494.964 0.00988054 57(1) 18(1) 1517.285 1460.874 0.01636943 57(1) 19(1) 1514.180 1448.970 0.06144490 57(1) 20(1) 1510.628 1454.894 0.04627499 57(1) 21(1) 1478.232 1421.612 0.06524365 57(1) 22(1) 1411.376 1353.020 0.02068664 57(1) 23(1) 1405.726 1348.934 0.00253378 57(1) 24(1) 1348.491 1296.073 0.13886759 57(1) 25(1) 1344.003 1284.080 0.03944604 57(1) 26(1) 1336.120 1281.368 0.01484810 57(1) 27(1) 1323.475 1269.858 0.01046825 57(1) 28(1) 1285.959 1233.923 2.85185309 57(1) 29(1) 1242.537 1188.653 0.05565953 57(1) 30(1) 1165.591 1118.802 0.21837987 57(1) 31(1) 1113.303 1069.506 0.01199748 57(1) 32(1) 1084.380 1028.099 0.21298659 57(1) 33(1) 1081.520 1030.427 0.06615892 57(1) 34(1) 1041.975 997.425 0.10039351 57(1) 35(1) 1039.936 999.844 0.18500277 57(1) 36(1) 1013.628 969.369 0.02942848 57(1) 37(1) 990.955 952.583 0.86066305 57(1) 38(1) 925.586 878.380 1.42786409 57(1) 39(1) 911.653 869.405 0.01452678 57(1) 40(1) 907.598 862.650 0.13891749 57(1) 41(1) 849.026 807.149 59.33657612 57(1) 42(1) 802.318 761.117 0.10561830 57(1) 43(1) 770.463 728.203 4.34961611 57(1) 44(1) 767.997 724.034 14.55665148 57(1) 45(1) 708.169 669.785 0.39497300 57(1) 46(1) 654.501 618.100 1.38739561 57(1) 47(1) 558.880 529.650 0.05148972 57(1) 48(1) 462.042 430.995 0.10652106 57(1) 49(1) 390.463 353.233 18.05852832 57(1) 50(1) 343.884 306.793 0.19574932 57(1) 51(1) 324.461 282.395 1.51370869 57(1) 52(1) 312.038 270.184 0.20189994 57(1) 53(1) 268.466 220.513 0.03918757 57(1) 54(1) 208.501 181.618 0.13773637 57(1) 55(1) 203.960 152.812 0.00818756 57(1) 56(1) 129.795 61.711 0.03663989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000098 RMS 0.000000023 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 --- 0.00101 0.00140 0.00196 0.00332 0.01013 Eigenvalues --- 0.01128 0.02073 0.02522 0.03058 0.03467 Eigenvalues --- 0.03588 0.03737 0.03844 0.03889 0.04110 Eigenvalues --- 0.04232 0.04605 0.04626 0.04763 0.04783 Eigenvalues --- 0.05255 0.05443 0.06145 0.06339 0.06640 Eigenvalues --- 0.07165 0.08153 0.08345 0.09511 0.09982 Eigenvalues --- 0.11694 0.12365 0.15009 0.15638 0.15918 Eigenvalues --- 0.16046 0.17819 0.18540 0.20649 0.23834 Eigenvalues --- 0.24088 0.25409 0.28332 0.29116 0.32093 Eigenvalues --- 0.32232 0.32270 0.32537 0.32707 0.32837 Eigenvalues --- 0.32956 0.33085 0.33105 0.33348 0.33675 Eigenvalues --- 0.33732 0.34152 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000874 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 3.56218 0.00000 0.00000 0.00000 0.00000 3.56218 R2 2.92605 0.00000 0.00000 0.00000 0.00000 2.92605 R3 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R4 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 R5 3.56814 -0.00000 0.00000 0.00000 0.00000 3.56814 R6 3.07907 -0.00000 0.00000 0.00000 0.00000 3.07907 R7 3.54514 0.00000 0.00000 -0.00000 -0.00000 3.54514 R8 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R9 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 R10 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R11 2.91462 -0.00000 0.00000 -0.00000 -0.00000 2.91462 R12 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R13 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R14 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R15 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R16 2.90549 0.00000 0.00000 0.00000 0.00000 2.90549 R17 2.07044 0.00000 0.00000 -0.00000 -0.00000 2.07044 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80240 -0.00000 0.00000 -0.00000 -0.00000 1.80239 A2 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A3 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A4 1.96761 0.00000 0.00000 0.00000 0.00000 1.96761 A5 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A6 1.86665 0.00000 0.00000 0.00000 0.00000 1.86665 A7 1.68110 -0.00000 0.00000 -0.00000 -0.00000 1.68110 A8 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A9 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A10 1.91154 -0.00000 0.00000 -0.00000 -0.00000 1.91154 A11 2.05233 0.00000 0.00000 0.00000 0.00000 2.05233 A12 1.84674 -0.00000 0.00000 -0.00000 -0.00000 1.84674 A13 1.81345 0.00000 0.00000 0.00000 0.00000 1.81345 A14 1.89064 -0.00000 0.00000 0.00000 0.00000 1.89064 A15 2.00788 0.00000 0.00000 -0.00000 -0.00000 2.00788 A16 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A17 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A18 1.86379 -0.00000 0.00000 -0.00000 -0.00000 1.86379 A19 1.90325 0.00000 0.00000 0.00000 0.00000 1.90325 A20 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A21 1.95232 0.00000 0.00000 -0.00000 -0.00000 1.95232 A22 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A23 1.94003 -0.00000 0.00000 -0.00000 -0.00000 1.94003 A24 1.85950 -0.00000 0.00000 -0.00000 -0.00000 1.85950 A25 1.89649 -0.00000 0.00000 -0.00000 -0.00000 1.89649 A26 1.95552 -0.00000 0.00000 0.00000 0.00000 1.95552 A27 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A28 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A29 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A30 1.86159 -0.00000 0.00000 -0.00000 -0.00000 1.86159 A31 2.01103 0.00000 0.00000 0.00000 0.00000 2.01103 A32 1.88338 0.00000 0.00000 -0.00000 -0.00000 1.88338 A33 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A34 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A35 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92061 A36 1.84250 0.00000 0.00000 0.00000 0.00000 1.84250 A37 1.95030 -0.00000 0.00000 -0.00000 -0.00000 1.95030 A38 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A39 1.94994 -0.00000 0.00000 -0.00000 -0.00000 1.94994 A40 1.87108 0.00000 0.00000 0.00000 0.00000 1.87108 A41 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A42 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 D1 0.27404 -0.00000 0.00000 0.00001 0.00001 0.27405 D2 -1.70614 0.00000 0.00000 0.00001 0.00001 -1.70613 D3 2.46588 0.00000 0.00000 0.00001 0.00001 2.46589 D4 2.41387 0.00000 0.00000 0.00001 0.00001 2.41387 D5 0.43368 0.00000 0.00000 0.00001 0.00001 0.43370 D6 -1.67748 0.00000 0.00000 0.00001 0.00001 -1.67746 D7 -1.77492 0.00000 0.00000 0.00001 0.00001 -1.77491 D8 2.52808 0.00000 0.00000 0.00001 0.00001 2.52810 D9 0.41692 0.00000 0.00000 0.00001 0.00001 0.41693 D10 -0.65547 0.00000 0.00000 -0.00001 -0.00001 -0.65548 D11 -2.80521 -0.00000 0.00000 -0.00001 -0.00001 -2.80522 D12 1.41906 0.00000 0.00000 -0.00001 -0.00001 1.41906 D13 -2.80878 0.00000 0.00000 -0.00001 -0.00001 -2.80878 D14 1.32467 0.00000 0.00000 -0.00001 -0.00001 1.32466 D15 -0.73425 0.00000 0.00000 -0.00001 -0.00001 -0.73425 D16 1.39224 -0.00000 0.00000 -0.00001 -0.00001 1.39223 D17 -0.75751 -0.00000 0.00000 -0.00001 -0.00001 -0.75751 D18 -2.81642 0.00000 0.00000 -0.00001 -0.00001 -2.81643 D19 0.16536 -0.00000 0.00000 -0.00001 -0.00001 0.16535 D20 -1.88366 -0.00000 0.00000 -0.00001 -0.00001 -1.88368 D21 2.31597 -0.00000 0.00000 -0.00001 -0.00001 2.31596 D22 2.15211 -0.00000 0.00000 -0.00001 -0.00001 2.15210 D23 0.10309 -0.00000 0.00000 -0.00001 -0.00001 0.10307 D24 -1.98046 -0.00000 0.00000 -0.00001 -0.00001 -1.98047 D25 -2.02341 0.00000 0.00000 -0.00001 -0.00001 -2.02342 D26 2.21075 -0.00000 0.00000 -0.00001 -0.00001 2.21074 D27 0.12721 -0.00000 0.00000 -0.00001 -0.00001 0.12719 D28 -1.03168 -0.00000 0.00000 0.00000 0.00000 -1.03168 D29 1.12343 -0.00000 0.00000 0.00000 0.00000 1.12343 D30 3.10325 -0.00000 0.00000 0.00000 0.00000 3.10325 D31 0.96168 0.00000 0.00000 0.00000 0.00000 0.96168 D32 3.11679 -0.00000 0.00000 0.00000 0.00000 3.11679 D33 -1.18657 -0.00000 0.00000 0.00000 0.00000 -1.18657 D34 3.10275 0.00000 0.00000 0.00000 0.00000 3.10275 D35 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02532 D36 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D37 -0.57685 -0.00000 0.00000 0.00001 0.00001 -0.57685 D38 1.49786 0.00000 0.00000 0.00001 0.00001 1.49787 D39 -2.72990 -0.00000 0.00000 0.00001 0.00001 -2.72989 D40 1.44689 -0.00000 0.00000 0.00001 0.00001 1.44690 D41 -2.76158 0.00000 0.00000 0.00001 0.00001 -2.76157 D42 -0.70615 -0.00000 0.00000 0.00001 0.00001 -0.70614 D43 -2.75804 -0.00000 0.00000 0.00001 0.00001 -2.75803 D44 -0.68332 0.00000 0.00000 0.00001 0.00001 -0.68331 D45 1.37210 -0.00000 0.00000 0.00001 0.00001 1.37211 D46 0.84078 -0.00000 0.00000 -0.00000 -0.00000 0.84078 D47 3.00012 0.00000 0.00000 -0.00000 -0.00000 3.00012 D48 -1.23590 -0.00000 0.00000 -0.00000 -0.00000 -1.23590 D49 -1.23954 -0.00000 0.00000 -0.00000 -0.00000 -1.23954 D50 0.91981 -0.00000 0.00000 -0.00000 -0.00000 0.91980 D51 2.96698 -0.00000 0.00000 -0.00000 -0.00000 2.96697 D52 3.00112 0.00000 0.00000 -0.00000 -0.00000 3.00112 D53 -1.12273 0.00000 0.00000 -0.00000 -0.00000 -1.12273 D54 0.92444 0.00000 0.00000 -0.00000 -0.00000 0.92444 D55 1.06550 0.00000 0.00000 0.00000 0.00000 1.06550 D56 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12678 D57 -1.03573 0.00000 0.00000 0.00000 0.00000 -1.03573 D58 -1.06917 -0.00000 0.00000 0.00000 0.00000 -1.06917 D59 1.02174 -0.00000 0.00000 0.00000 0.00000 1.02174 D60 3.11279 -0.00000 0.00000 0.00000 0.00000 3.11279 D61 -3.09309 0.00000 0.00000 0.00000 0.00000 -3.09309 D62 -1.00219 0.00000 0.00000 0.00000 0.00000 -1.00219 D63 1.08886 0.00000 0.00000 0.00000 0.00000 1.08886 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.322789D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.885 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8882 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6294 -DE/DX = 0.0 ! ! R7 R(2,13) 1.876 -DE/DX = 0.0 ! ! R8 R(3,4) 1.55 -DE/DX = 0.0 ! ! R9 R(3,10) 1.095 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5424 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0933 -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) 1.5375 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0956 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0957 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.2696 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.8987 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.941 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.7356 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0431 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9514 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.32 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9821 -DE/DX = 0.0 ! ! A9 A(1,2,13) 117.3482 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5233 -DE/DX = 0.0 ! ! A11 A(3,2,13) 117.5899 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8102 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.9031 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.3259 -DE/DX = 0.0 ! ! A15 A(2,3,11) 115.043 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.3969 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3406 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.7874 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0484 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3358 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8596 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.8212 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1556 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.5417 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6608 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0431 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2417 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1248 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0462 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6615 -DE/DX = 0.0 ! ! A31 A(2,13,14) 115.2236 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9099 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.512 -DE/DX = 0.0 ! ! A34 A(14,13,18) 110.1084 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.0429 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.5673 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.7438 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.2694 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.7233 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.2049 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.423 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.2221 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.7017 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -97.7542 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 141.2852 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 138.3048 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.8489 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -96.1117 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.6949 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.8492 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 23.8886 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.556 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.7271 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.3059 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -160.9314 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.8975 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.0696 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.7689 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.4023 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.3693 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.474 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.9267 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.6949 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.3062 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 5.9056 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.4728 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -115.9334 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 126.666 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 7.2876 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) -59.1112 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) 64.3676 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) 177.8031 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 55.1003 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) 178.5791 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) -67.9854 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) 177.7747 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) -58.7465 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 54.689 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.0508 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.8217 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.4112 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.9013 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.2262 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.4591 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0235 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.151 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.6161 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.1729 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 171.894 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.8118 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -71.0202 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.7009 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 169.9951 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 171.9513 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.3276 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 52.9666 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 61.0487 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) -179.1511 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -59.3428 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -61.2588 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 58.5413 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 178.3496 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -177.2212 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -57.421 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 62.3872 -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 0.751205D+00 0.190937D+01 0.636898D+01 x 0.239275D+00 0.608177D+00 0.202866D+01 y 0.677882D+00 0.172300D+01 0.574732D+01 z -0.218021D+00 -0.554153D+00 -0.184846D+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 0.917033D+02 0.135890D+02 0.151198D+02 aniso 0.168301D+02 0.249396D+01 0.277491D+01 xx 0.939140D+02 0.139166D+02 0.154843D+02 yx -0.467728D+01 -0.693102D+00 -0.771180D+00 yy 0.886662D+02 0.131390D+02 0.146191D+02 zx -0.606064D+01 -0.898094D+00 -0.999264D+00 zy 0.533028D+01 0.789866D+00 0.878845D+00 zz 0.925298D+02 0.137115D+02 0.152561D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000026 0.00000031 0.00000256 14 1.13463152 -3.21448121 -1.03384050 6 4.52732184 -2.77886381 -0.01821617 6 4.48883451 -0.28143384 1.51178659 6 2.48383690 1.50113412 0.37272682 1 2.21060736 3.16998535 1.55991182 1 3.15132233 2.18247749 -1.46432737 1 3.98075187 -0.68925611 3.47716999 1 6.34708857 0.62010862 1.55956724 1 5.69242325 -2.56713202 -1.71520601 1 5.32428905 -4.34673133 1.05987806 9 0.99990545 -3.44140819 -4.10158332 6 -0.60534851 -6.03695491 0.22080640 6 -0.64168050 -6.28295012 3.11564059 1 -1.56909309 -4.66853364 4.00903381 1 -1.65946494 -7.97808709 3.71058399 1 1.26649346 -6.40980898 3.89612379 1 -2.54052136 -5.96952866 -0.51218520 1 0.25039447 -7.72256008 -0.62392934 1 -1.28420460 0.90313753 -1.33805167 1 -1.01302570 -0.15370295 1.79915565 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.751205D+00 0.190937D+01 0.636898D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.751205D+00 0.190937D+01 0.636898D+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 0.917033D+02 0.135890D+02 0.151198D+02 aniso 0.168301D+02 0.249396D+01 0.277491D+01 xx 0.911195D+02 0.135025D+02 0.150236D+02 yx 0.684262D+01 0.101397D+01 0.112819D+01 yy 0.988267D+02 0.146446D+02 0.162943D+02 zx 0.508469D+00 0.753473D-01 0.838352D-01 zy -0.642486D+00 -0.952066D-01 -0.105932D+00 zz 0.851638D+02 0.126200D+02 0.140416D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\26 -Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 28Si\\0,1\C,0.0000005915,0.0000011307,-0.0000004953\Si,0.00000091 19,0.0000010065,1.8850228391\C,1.8767025673,0.0000008793,2.0928757244\ C,2.4102427602,0.2476715348,0.6588214295\C,1.4508240946,-0.407839053,- 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A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 7 days 10 hours 30 minutes 51.0 seconds. Elapsed time: 0 days 5 hours 37 minutes 22.7 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 26 11:24:12 2025.