Gaussian 09 GINC-KIMIK2133 CBGUSER 000087391 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.19069999999994 0 1 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23576.inp" -scrdir="/scratch/" chk=000087391.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087391 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 9 10 11 6 15 16 7 8 17 18 19 20 21 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 1.6781 1.677 1.6776 1.8787 1.4207 1.4203 1.4204 1.5429 1.0967 1.0972 1.5323 1.5324 1.0978 1.0954 1.0966 1.0933 1.0953 1.0949 1.0951 1.5137 1.097 1.0964 1.5138 1.0969 1.0971 1.5139 1.097 1.0966 1.0937 1.0951 1.0951 1.0936 1.0952 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 1 1 6 6 15 5 5 5 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 9 10 11 6 15 16 15 16 16 7 8 17 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.3077 108.6676 109.3018 108.9363 110.5905 110.0046 119.3754 119.5847 119.5048 117.334 108.1596 107.681 108.6594 108.5103 105.9247 109.7954 112.311 109.325 109.2467 108.2462 107.8155 112.0148 110.3161 112.125 107.2109 109.349 105.5094 111.2155 110.4968 110.9726 108.0438 108.1683 107.8172 109.0102 110.4206 110.5196 109.1826 108.7544 108.9213 109.0069 110.403 110.2987 109.1369 109.1131 108.8574 109.0064 110.351 110.4797 109.157 108.8986 108.9194 110.9656 110.6375 110.6099 108.8126 108.8037 106.8963 110.9714 110.6187 110.6113 108.827 108.815 106.8822 110.9648 110.6227 110.6307 108.8048 108.8118 106.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 16 16 16 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 6 15 16 6 15 16 6 15 16 12 24 25 13 26 27 14 28 29 7 8 17 7 8 17 7 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 61.1732 179.9445 -59.9943 59.6128 -58.9914 179.995 59.6349 178.6397 -59.9887 179.9973 -56.7335 57.3226 59.6116 -177.1191 -63.063 -60.7658 62.5034 176.5595 179.9988 -60.0601 60.5238 179.998 -60.1301 60.2188 179.9945 -60.1409 60.369 -55.6685 -177.4301 62.9422 -178.683 59.5554 -60.0723 66.5802 -55.1815 -174.8091 -47.797 -167.1393 75.5818 75.7783 -43.564 -160.8429 -167.0712 73.5865 -43.6925 61.7786 -58.2103 -177.7568 -60.2954 179.7157 60.1693 -177.7177 62.2934 -57.253 -179.947 -59.0612 59.1968 59.3498 -179.7644 -61.5064 -59.3819 61.5039 179.7619 -179.9099 -59.0148 59.2149 59.4381 -179.6667 -61.4371 -59.3996 61.4956 179.7253 179.989 -59.1455 59.1092 59.3886 -179.7458 -61.4911 -59.41 61.4555 179.7102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44916 LenC2= 8695 LenP2D= 26991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.36D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00113391 0.00000052 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.27608 3.26262 3.24016 3.57041 2.77229 2.77662 2.77520 2.94618 2.09597 2.09524 2.92399 2.92518 2.09588 2.09326 2.09000 2.08632 2.09302 2.09054 2.09066 2.89068 2.09824 2.09766 2.88953 2.09897 2.09566 2.89873 2.09232 2.08912 2.09064 2.08576 2.08613 2.09086 2.08561 2.08572 2.09163 2.08658 2.08792 1.91389 1.80759 1.99507 1.96383 1.87892 1.90614 2.20686 2.20781 2.24117 2.02151 1.84543 1.90506 1.90927 1.91284 1.86248 1.94768 1.92028 1.88538 1.93016 1.89218 1.88635 1.92622 1.93229 1.94534 1.88377 1.87688 1.89735 1.93139 1.94491 1.93647 1.88397 1.88081 1.88395 1.88862 1.92146 1.90870 1.93450 1.92707 1.88357 1.88536 1.91609 1.91019 1.93133 1.93366 1.88729 1.93950 1.91481 1.84539 1.93578 1.92530 1.90065 1.93020 1.92304 1.92844 1.89502 1.89687 1.88934 1.92904 1.92446 1.92831 1.89601 1.89644 1.88865 1.92260 1.92636 1.93828 1.89166 1.88794 1.89585 0.86597 2.96566 -1.24552 1.11916 -0.88264 -2.98377 -0.20551 1.85989 -2.33793 -2.86364 -0.74646 1.25131 1.28881 -2.87719 -0.87943 -0.84832 1.26886 -3.01656 -2.86454 -0.74795 1.31873 3.10368 -1.07204 0.99686 -1.76082 0.38623 2.43320 -1.27275 2.86110 0.80560 2.92782 0.77849 -1.27701 0.89145 -1.25789 2.96980 -1.11591 3.08272 0.96844 1.02779 -1.05676 3.11214 3.09296 1.00841 -1.10588 1.05404 -1.04239 3.14095 -1.10553 3.08122 0.98138 3.10894 1.01250 -1.08734 -3.11580 -1.02061 1.06638 1.05888 -3.12912 -1.04212 -1.02739 1.06780 -3.12840 -3.13763 -1.04104 1.04592 1.04763 -3.13896 -1.05200 -1.04552 1.05107 3.13803 -3.03977 -0.95150 1.15215 1.10846 -3.08644 -0.98280 -0.99888 1.08940 -3.09013 0.00004 -0.00009 -0.00015 -0.00003 0.00002 -0.00025 0.00007 0.00004 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00007 0.00001 -0.00001 0.00007 -0.00001 0.00010 0.00011 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00003 -0.00005 0.00000 0.00010 -0.00002 -0.00005 0.00003 -0.00011 0.00002 -0.00026 -0.00012 0.00006 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00010 0.00002 0.00011 -0.00007 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00003 -0.00009 -0.00008 -0.00009 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00005 0.00007 0.00007 0.00005 0.00016 0.00002 0.00009 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00010 -0.00007 -0.00008 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00032 0.00046 0.00038 0.00006 -0.00002 0.00009 0.00026 0.00000 0.00007 -0.00008 -0.00011 -0.00002 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00004 -0.00009 0.00002 0.00008 -0.00004 -0.00009 -0.00020 -0.00006 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00005 -0.00033 0.00013 0.00001 0.00014 -0.00058 0.00010 0.00016 0.00030 -0.00070 0.00039 -0.00027 0.00002 0.00024 0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00010 0.00008 0.00001 -0.00005 0.00004 -0.00006 0.00013 0.00003 -0.00016 0.00003 0.00013 -0.00001 -0.00002 -0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00014 0.00009 0.00009 -0.00005 -0.00004 0.00009 0.00003 -0.00003 0.00012 -0.00017 -0.00011 0.00003 0.00016 -0.00006 -0.00008 0.00007 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00002 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0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00009 -0.00009 -0.00013 0.00000 0.00002 0.00012 0.00026 -0.00034 -0.00006 -0.00010 0.00013 0.00022 -0.00058 -0.00070 -0.00084 0.00012 -0.00001 0.00015 -0.00022 -0.00035 -0.00019 0.00033 0.00020 0.00036 -0.00008 0.00004 -0.00014 -0.00021 -0.00022 -0.00035 0.00008 -0.00005 0.00013 -0.00010 -0.00024 -0.00013 0.00004 -0.00010 0.00002 0.00000 -0.00014 -0.00003 0.00002 0.00000 -0.00008 0.00011 0.00009 0.00002 0.00011 0.00009 0.00001 0.00010 0.00008 0.00011 -0.00001 -0.00003 0.00000 -0.00005 -0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 -0.00009 -0.00010 -0.00006 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00009 0.00006 0.00005 0.00006 -0.00003 -0.00004 -0.00003 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 3.27640 3.26308 3.24054 3.57047 2.77227 2.77671 2.77546 2.94618 2.09604 2.09516 2.92389 2.92516 2.09585 2.09329 2.08995 2.08633 2.09300 2.09054 2.09068 2.89074 2.09820 2.09757 2.88955 2.09905 2.09562 2.89863 2.09212 2.08906 2.09068 2.08572 2.08614 2.09087 2.08559 2.08574 2.09167 2.08663 2.08759 1.91403 1.80761 1.99521 1.96325 1.87901 1.90631 2.20716 2.20711 2.24157 2.02124 1.84545 1.90530 1.90929 1.91282 1.86252 1.94772 1.92029 1.88528 1.93024 1.89219 1.88630 1.92625 1.93222 1.94547 1.88380 1.87672 1.89738 1.93152 1.94490 1.93645 1.88392 1.88076 1.88394 1.88867 1.92142 1.90856 1.93459 1.92716 1.88352 1.88532 1.91618 1.91023 1.93130 1.93378 1.88712 1.93939 1.91484 1.84555 1.93572 1.92522 1.90072 1.93019 1.92306 1.92841 1.89500 1.89687 1.88938 1.92904 1.92446 1.92835 1.89600 1.89642 1.88864 1.92269 1.92627 1.93815 1.89166 1.88796 1.89596 0.86623 2.96531 -1.24558 1.11905 -0.88250 -2.98354 -0.20609 1.85919 -2.33877 -2.86352 -0.74647 1.25146 1.28859 -2.87755 -0.87961 -0.84799 1.26905 -3.01620 -2.86462 -0.74791 1.31859 3.10347 -1.07226 0.99651 -1.76074 0.38618 2.43334 -1.27286 2.86085 0.80547 2.92787 0.77839 -1.27699 0.89145 -1.25803 2.96977 -1.11590 3.08272 0.96836 1.02791 -1.05667 3.11216 3.09307 1.00850 -1.10586 1.05414 -1.04231 3.14107 -1.10554 3.08119 0.98138 3.10889 1.01244 -1.08736 -3.11580 -1.02063 1.06641 1.05885 -3.12916 -1.04213 -1.02748 1.06769 -3.12846 -3.13766 -1.04107 1.04590 1.04754 -3.13906 -1.05209 -1.04547 1.05112 3.13809 -3.03981 -0.95153 1.15212 1.10851 -3.08640 -0.98275 -0.99883 1.08944 -3.09009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000049 0.004836 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 9 10 11 6 15 16 7 8 17 18 19 20 21 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 1.7336 1.7265 1.7146 1.8894 1.467 1.4693 1.4686 1.559 1.1091 1.1088 1.5473 1.5479 1.1091 1.1077 1.106 1.104 1.1076 1.1063 1.1063 1.5297 1.1103 1.11 1.5291 1.1107 1.109 1.5339 1.1072 1.1055 1.1063 1.1037 1.1039 1.1064 1.1037 1.1037 1.1068 1.1042 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 1 1 6 6 15 5 5 5 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 2 2 2 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 9 10 11 6 15 16 15 16 16 7 8 17 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.658 103.5674 114.3092 112.5191 107.6539 109.214 126.4439 126.4981 128.4097 115.8241 105.7351 109.1522 109.3934 109.5974 106.7122 111.594 110.0238 108.0244 110.5898 108.4137 108.08 110.3641 110.7119 111.4599 107.932 107.5374 108.7102 110.6606 111.435 110.9516 107.9435 107.7625 107.9424 108.2102 110.0916 109.3606 110.8387 110.413 107.9205 108.0232 109.7836 109.446 110.6568 110.7905 108.1336 111.1251 109.7108 105.733 110.9118 110.3117 108.8992 110.5923 110.1819 110.4914 108.5769 108.6825 108.2512 110.526 110.2633 110.4841 108.6332 108.6581 108.2116 110.157 110.3723 111.0552 108.3842 108.171 108.624 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 16 16 16 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 6 15 16 6 15 16 6 15 16 12 24 25 13 26 27 14 28 29 7 8 17 7 8 17 7 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 49.6164 169.9196 -71.363 64.1229 -50.5714 -170.9571 -11.7746 106.5639 -133.9535 -164.0745 -42.7689 71.6949 73.8433 -164.8511 -50.3874 -48.6054 72.7002 -172.8361 -164.1258 -42.8543 75.5574 177.8278 -61.4233 57.1159 -100.8873 22.1295 139.4123 -72.9233 163.9288 46.1575 167.752 44.6041 -73.1672 51.0762 -72.0717 170.1571 -63.937 176.627 55.4873 58.8882 -60.5478 178.3125 177.2137 57.7777 -63.362 60.3921 -59.7246 179.9634 -63.3423 176.541 56.229 178.1289 58.0122 -62.2997 -178.5223 -58.4768 61.099 60.6695 -179.2851 -59.7093 -58.8652 61.1802 -179.2439 -179.7727 -59.647 59.927 60.0249 -179.8494 -60.2753 -59.9039 60.2218 179.7958 -174.1662 -54.5167 66.0135 63.5102 -176.8403 -56.3101 -57.2314 62.4182 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678130 0.000000 1.677035 2.736713 0.000000 1.677632 2.726315 2.730004 0.000000 1.878733 2.903449 2.925441 2.915568 0.000000 2.927848 4.312808 3.501368 3.499415 1.542919 0.000000 3.271522 4.778769 3.044541 3.976400 2.515948 1.532328 0.000000 4.294991 5.453819 4.896254 4.924609 2.554235 1.532418 2.498882 0.000000 2.678307 1.420668 3.275688 4.058782 3.384853 4.846628 5.191802 5.760843 0.000000 2.679853 3.264649 1.420297 3.250568 4.265966 4.855917 4.311377 6.291157 3.830702 0.000000 2.679349 3.249889 4.061948 1.420351 3.403108 4.029861 4.902780 5.218243 4.607420 4.601803 0.000000 3.982877 2.389707 4.635429 5.088919 4.741257 6.254652 6.694497 7.097775 1.513736 4.907701 5.393041 0.000000 3.983050 4.630089 2.389403 4.617763 5.279252 5.617607 4.689378 6.956798 4.917698 1.513789 6.014746 5.993874 0.000000 3.983168 4.614250 5.092295 2.389502 4.761085 5.084352 5.840452 6.257514 6.015539 5.387837 1.513865 6.716563 6.716855 0.000000 2.452931 3.079891 3.836218 3.140566 1.096749 2.160153 3.460544 2.779418 3.626758 5.077209 3.145652 4.757492 6.223596 4.534283 0.000000 2.446575 3.077002 3.149674 3.824810 1.097234 2.158578 2.788888 2.742956 3.065787 4.503907 4.377330 4.440106 5.359180 5.790013 1.751325 0.000000 3.154747 4.626981 3.871067 3.157308 2.169545 1.097833 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74952 1.22058 0.89643 1.08324 0.83994 0.07139 1.97619 1.97244 1.97471 0.00961 0.01225 0.01081 0.45132 0.38792 0.42043 0.13466 0.08615 0.11165 1.13216 0.85970 0.91242 0.94906 1.18376 1.17496 1.13296 0.41994 0.44455 0.36485 1.13218 0.85966 0.91487 0.95602 1.14198 1.19288 1.15196 0.38557 0.47123 0.38589 1.13217 0.85970 0.91458 0.94459 1.26597 1.02907 1.19499 0.50251 0.25693 0.47375 1.17418 0.81422 0.69861 0.80525 0.89739 0.91048 0.91994 0.19755 0.27941 0.26168 1.17432 0.81418 0.72503 0.52640 0.84658 0.88815 0.87919 0.03858 0.06181 0.05603 1.17422 0.81430 0.72627 0.68796 0.92704 0.87943 0.91637 0.17360 0.16344 0.22770 1.17425 0.81426 0.72766 0.68081 0.89808 0.91820 0.89904 0.18853 0.22358 0.18679 1.17433 0.81429 0.74504 0.57534 0.90822 0.87043 0.83672 0.10258 0.11944 0.07942 1.17433 0.81429 0.74491 0.57282 0.82141 0.94145 0.85363 0.09642 0.09997 0.09151 1.17433 0.81430 0.74525 0.57399 0.95137 0.74773 0.91645 0.15111 0.02345 0.11984 1.17421 0.81431 0.72838 0.66483 0.89550 0.91557 0.91951 0.16613 0.19492 0.20367 1.17421 0.81431 0.72835 0.66437 0.92943 0.88104 0.91991 0.22193 0.13978 0.20585 1.17421 0.81431 0.72847 0.66572 0.93197 0.90651 0.89235 0.23482 0.17459 0.15682 0.51155 0.23425 0.51054 0.24429 0.52146 0.26409 0.51402 0.27378 0.51648 0.28304 0.51485 0.23573 0.51449 0.27637 0.51650 0.27410 0.51555 0.26357 0.52186 0.27174 0.52355 0.27868 0.52250 0.27784 0.52016 0.25962 0.52061 0.25884 0.52361 0.28567 0.51333 0.28428 0.51278 0.26208 0.51255 0.26039 0.51346 0.28321 0.51269 0.26054 0.51326 0.26590 0.51338 0.28517 0.51283 0.26263 0.51255 0.25872 0.1387 -0.2211 1.3831 1.4075 -92.2793 -94.8211 -93.3733 4.7302 -0.4416 0.2606 1.2119 -1.3299 0.1180 4.7302 -0.4416 0.2606 10.8266 -22.2490 -2.7648 -3.4463 5.1044 -5.7968 13.9332 5.4199 -1.1744 1.5437 -2302.7225 -1681.8675 -1402.0831 13.5255 22.4476 16.4858 14.3622 10.9568 -6.6088 -674.5022 -608.7294 -520.5446 -4.6630 -1.1704 11.2315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733627 0.000000 1.726505 2.828442 0.000000 1.714619 2.709247 2.861517 0.000000 1.889379 3.044994 2.920462 2.939718 0.000000 2.926890 4.416159 3.598930 3.376448 1.559049 0.000000 3.498113 5.127666 3.391109 4.095183 2.569127 1.547311 0.000000 4.271005 5.527490 5.057588 4.696740 2.545472 1.547938 2.544583 0.000000 2.859940 1.467033 3.420504 4.133786 3.808235 5.308233 5.867043 6.293464 0.000000 2.856133 3.537360 1.469325 3.483735 4.348280 4.932130 4.577284 6.439163 4.033094 0.000000 2.868004 3.093648 3.965710 1.468573 4.232271 4.768226 5.557306 5.972664 4.512360 4.210322 0.000000 4.099351 2.427897 4.681423 5.015153 5.206364 6.698558 7.331164 7.662980 1.529681 4.964443 4.962425 0.000000 4.109831 4.877323 2.426365 4.859220 5.248782 5.639124 4.879819 7.082277 5.111399 1.529072 5.689946 6.084966 0.000000 3.755827 3.999266 4.276364 2.476581 5.361890 5.784587 6.258238 7.128856 5.263705 3.988938 1.533940 5.565384 5.370069 0.000000 2.436505 3.097052 3.821200 3.212503 1.109142 2.192990 3.512877 2.661158 3.868407 5.186424 4.260956 5.108475 6.218138 5.594491 0.000000 2.484679 3.369809 3.052304 3.875759 1.108751 2.195345 2.743086 2.885706 3.707913 4.511791 5.149722 5.196307 5.186926 6.195058 1.779549 0.000000 2.991130 4.517022 3.824952 2.831336 2.175036 1.109093 2.169888 2.166056 5.642048 4.983529 4.128768 6.911315 5.836898 5.121756 2.592891 3.089618 0.000000 3.977291 5.438032 3.703866 4.907357 2.853034 2.194094 1.107706 2.785561 5.920119 4.937868 6.373785 7.437533 5.039026 7.102695 3.786005 2.578163 3.095382 0.000000 4.444029 6.122513 4.317430 4.744714 3.532281 2.197230 1.105978 2.803615 6.940002 5.355142 6.158780 8.383803 5.549189 6.782602 4.361625 3.787186 2.501045 1.790136 0.000000 3.081068 4.747891 2.566348 3.666278 2.800876 2.205224 1.104034 3.515681 5.505288 3.581656 5.098125 6.922068 3.840635 5.580145 3.857130 3.013113 2.547688 1.784074 1.795954 0.000000 4.652436 5.777688 5.280420 5.403877 2.798787 2.198333 2.826619 1.107577 6.301162 6.714121 6.715186 7.717398 7.222431 7.870074 2.948808 2.698714 3.095402 2.613349 3.205035 3.829564 0.000000 4.476352 5.503698 5.575045 4.740325 2.804564 2.207158 3.516818 1.106268 6.318044 6.954304 5.839733 7.566987 7.770748 7.139899 2.464393 3.295850 2.509038 3.820488 3.806327 4.379944 1.790396 0.000000 5.100922 6.483824 5.743436 5.317182 3.518142 2.201093 2.773150 1.106331 7.316236 7.044725 6.585759 8.692312 7.583740 7.648227 3.710625 3.877514 2.529842 3.095256 2.575737 3.805402 1.788388 1.789377 0.000000 3.030625 2.122305 2.982326 4.457000 4.047325 5.446771 5.709263 6.534700 1.110343 3.435863 4.987088 2.186597 4.284627 5.512174 4.380318 3.776124 5.863633 5.667118 6.789640 5.224042 6.470041 6.739093 7.507772 0.000000 3.243540 2.112834 3.951260 4.637766 3.612650 5.166339 5.825498 5.914891 1.110034 4.822782 5.160473 2.180957 5.790985 6.104988 3.511992 3.325191 5.649620 5.742391 6.911569 5.659420 5.780966 5.882642 6.988703 1.795417 0.000000 3.143309 3.236820 2.120711 3.829449 4.803928 5.645568 5.475700 7.112063 3.505339 1.110729 4.264447 4.176417 2.184046 3.999911 5.495017 4.920578 5.710424 5.772927 6.330051 4.552050 7.346046 7.518750 7.819709 2.879766 4.441898 0.000000 3.107178 3.925483 2.115111 3.145980 4.678943 5.052807 4.757205 6.599369 4.710233 1.108978 3.711714 5.529442 2.184417 3.216153 5.467169 5.068278 4.863155 5.330375 5.383125 3.734908 7.040164 7.070784 7.104464 4.296386 5.542227 1.797300 0.000000 2.957912 2.540245 4.191532 2.116470 4.357212 5.201761 6.090633 6.326184 3.851168 4.468673 1.107210 4.068817 5.995647 2.188904 4.223259 5.165044 4.728257 6.780635 6.816922 5.670362 6.957347 6.100859 7.071933 4.487262 4.511643 4.273110 4.184402 0.000000 3.624657 3.944008 4.857670 2.063813 4.626423 4.946705 5.889244 5.970514 5.382639 5.207990 1.105514 5.812517 6.645722 2.180010 4.494384 5.647036 4.144352 6.781592 6.359061 5.577676 6.825051 5.700019 6.487387 5.951521 5.903887 5.345491 4.642814 1.800282 0.000000 4.988121 3.398722 5.387706 6.050987 5.939817 7.465902 8.022271 8.359326 2.180436 5.639974 6.061746 1.106321 6.578305 6.619841 5.854781 5.752441 7.788815 7.998660 9.104213 7.632305 8.288431 8.290943 9.413612 2.539705 2.521527 4.802132 6.324368 5.174825 6.916589 0.000000 4.394431 2.667847 5.311136 5.084860 5.360280 6.843206 7.680302 7.686167 2.173280 5.708260 4.859560 1.103739 6.946127 5.636687 5.040224 5.478264 6.974837 7.853538 8.702133 7.372005 7.801931 7.431991 8.725144 3.100832 2.528948 4.995174 6.144427 3.846199 5.551962 1.794494 0.000000 4.260422 2.693895 4.654620 4.946707 5.677557 7.075004 7.609988 8.187808 2.177359 4.617221 4.703247 1.103934 5.766892 5.018285 5.693278 5.773851 7.170185 7.812691 8.624327 7.062182 8.337200 8.141467 9.162646 2.530803 3.099703 3.695514 5.073764 3.844516 5.629749 1.795841 1.788886 0.000000 4.995345 5.608476 3.397964 5.553775 6.282112 6.663508 5.902077 8.132956 5.813510 2.179144 6.186224 6.589905 1.106434 5.605927 7.218686 6.264688 6.771859 6.103814 6.497402 4.833433 8.311197 8.804487 8.603831 4.969082 6.595986 2.531515 2.531858 6.495457 7.159955 7.049179 7.481832 6.112138 0.000000 4.329839 5.419827 2.675769 4.965772 5.192395 5.277818 4.291253 6.680963 5.800920 2.173718 5.955823 6.910290 1.103659 5.685085 6.239249 5.160960 5.467592 4.481771 4.801036 3.239861 6.846634 7.469149 7.042954 5.043431 6.372111 3.099793 2.528512 6.418275 6.801564 7.452550 7.706055 6.666885 1.795155 0.000000 4.357132 4.948190 2.681417 5.424080 5.305396 5.845414 5.072258 7.185479 4.880254 2.176567 6.315383 5.891309 1.103718 6.162339 6.264388 5.017008 6.230259 4.996861 5.837918 4.151322 7.159060 7.892832 7.760354 3.915691 5.448508 2.531106 3.101453 6.478311 7.298823 6.221627 6.831631 5.696121 1.795483 1.788198 0.000000 4.728053 4.711250 5.327700 3.429929 6.311653 6.769186 7.326308 8.046358 5.914587 4.965525 2.179033 5.963521 6.330372 1.106840 6.423684 7.162772 6.059161 8.180558 7.828960 6.677131 8.815658 7.959589 8.563719 6.250229 6.776798 4.833802 4.198880 2.555248 2.504849 7.008938 5.913369 5.330700 6.460815 6.702220 7.117491 0.000000 4.108829 4.737423 4.429178 2.700484 5.558304 5.689375 6.005575 7.048110 6.037221 4.107112 2.179772 6.506389 5.321874 1.104171 5.907740 6.427744 4.926652 6.934625 6.371184 5.301391 7.855793 7.151938 7.420675 6.183767 6.833987 4.375151 3.149072 3.103461 2.540100 7.549274 6.631430 5.988794 5.529646 5.444055 6.232282 1.793094 0.000000 3.614837 3.704558 3.790628 2.800672 5.410782 5.989210 6.294233 7.421091 4.774287 3.225212 2.188951 5.034688 4.587515 1.104877 5.763044 6.089087 5.494953 7.028014 6.916055 5.496508 8.045352 7.532719 8.006046 4.857126 5.726686 3.064709 2.535023 2.521995 3.103362 6.020407 5.295313 4.369619 4.731207 5.062850 5.348678 1.791256 1.794201 0.000000 0.5400735 0.3658229 0.3500131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 189 189 189 189 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44916 LenC2= 8650 LenP2D= 26681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -909.214968546286 -909.349696921088 -0.134728374802 -909.699154411206 -0.349457490118 -909.710175858418 -0.011021447212 -909.716738727675 -0.006562869257 -909.716865627826 -0.000126900150 -909.716878605959 -0.000012978133 -909.716880907514 -0.000002301555 -909.716939566223 -0.000058658709 -909.716940219726 -0.000000653502 -909.716940158182 0.000000061544 -909.716940251202 -0.000000093020 -909.716940251827 -0.000000000625 -909.716940252042 -0.000000000215 -909.716940252018 0.000000000024 -909.716940252040 -0.000000000022 -909.716940252 16 9.065665091191e+02 -4.449314881737e+03 1.476991229302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 4160749568 MDV= 3974242480 LenX= 3974242480 LenY= 3974203623 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45699105e-02 -8.69933102e-02 5.44145223e-01 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 14 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030846029 0.010016372 0.010175855 0.008620585 -0.023270729 -0.006108005 -0.012931813 0.011091352 0.006747702 0.006613787 0.008533269 -0.019307639 -0.003896783 0.001762555 0.000819684 0.003738751 0.008443051 -0.002536050 -0.009535048 0.003594463 -0.009170685 0.001489296 -0.006515856 0.002702628 0.016049264 0.005248867 0.016865791 0.017414224 0.007065031 -0.019991263 -0.004479503 -0.024595900 -0.001509990 0.004029797 -0.005229285 0.000254082 -0.002225831 0.006260254 0.000302843 -0.000826194 -0.000350241 -0.006657717 0.001157069 -0.007724214 0.004813373 0.001348764 0.005723430 0.005965220 -0.001609366 -0.006140359 -0.004584206 0.005257409 0.002524055 0.002300305 -0.007315777 0.003536036 -0.000249807 0.007741821 -0.000256042 -0.002686366 0.002340300 0.005633573 0.004264746 -0.002681620 -0.005428294 0.006180507 -0.005332977 0.002175935 -0.003064740 0.000559529 0.009204026 -0.002693633 -0.006889962 0.004880220 0.005924959 0.007723544 -0.005188441 0.003122468 -0.000154127 -0.007398746 -0.004242754 0.005080686 -0.002568998 0.006606856 -0.006924381 0.000640987 0.008035413 0.003332675 0.004310026 0.005529339 -0.002649493 -0.004533459 0.003457234 0.004457395 -0.000032678 -0.004313990 0.005708594 -0.000054520 -0.005164854 -0.004911839 0.000663950 -0.003858583 0.002607281 0.004040876 0.004579937 -0.002121612 -0.007156219 0.002299276 -0.005547479 0.002257678 -0.002369188 0.005609064 -0.001162026 -0.002438749 0.030846029 0.007612943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.737919495278 -909.737920151595 -0.000000656317 -909.738023241203 -0.000103089608 -909.738023555176 -0.000000313973 -909.738023800427 -0.000000245251 -909.738023934863 -0.000000134436 -909.738023940201 -0.000000005338 -909.738023940465 -0.000000000265 -909.738023940478 -0.000000000013 -909.738023940505 -0.000000000027 -909.738023941 10 9.054415542635e+02 -4.401611013918e+03 1.454073764065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 4160749568 MDV= 3974242480 LenX= 3974242480 LenY= 3974203623 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.513227 -18.746291 -18.745907 -18.741850 -9.946298 -9.943569 -9.937550 -9.897349 -9.884090 -9.881698 -9.881398 -9.881180 -9.873316 -9.865294 -5.128113 -3.540009 -3.539796 -3.536526 -0.913987 -0.891042 -0.887812 -0.715861 -0.678233 -0.670605 -0.667125 -0.610904 -0.600014 -0.556028 -0.547299 -0.546742 -0.494981 -0.471115 -0.434658 -0.427018 -0.413346 -0.408783 -0.405552 -0.395876 -0.373373 -0.372494 -0.359618 -0.354844 -0.348679 -0.340067 -0.335079 -0.331622 -0.325814 -0.321738 -0.318486 -0.313525 -0.312913 -0.299991 -0.283882 -0.274530 -0.270071 -0.268347 -0.244085 -0.237752 -0.223839 -0.220152 -0.214783 0.022381 0.042180 0.057133 0.074851 0.090278 0.100504 0.103487 0.104957 0.113139 0.122193 0.126271 0.131819 0.134818 0.140954 0.146401 0.152976 0.156738 0.160723 0.165979 0.167932 0.169684 0.172966 0.179267 0.183718 0.184946 0.187075 0.193222 0.195187 0.196926 0.200093 0.203121 0.204173 0.209874 0.211163 0.220145 0.230898 0.239118 0.260273 0.266455 0.269458 0.280697 0.284607 0.287211 0.291158 0.293417 0.301157 0.312952 0.318213 0.322940 0.330532 0.336364 0.346303 0.355179 0.365279 0.365593 0.381836 0.384950 0.402711 0.409866 0.427152 0.439398 0.446543 0.459656 0.486999 0.497280 0.506757 0.523606 0.544760 0.555861 0.584756 0.614472 0.747030 0.758819 0.804772 0.815837 0.820412 0.845563 0.853422 0.875843 0.884740 0.893530 0.908252 0.919457 0.944662 0.962090 0.970257 0.982012 0.993213 1.019021 1.032000 1.052143 1.059053 1.063540 1.069924 1.073461 1.082490 1.084010 1.085701 1.095310 1.103218 1.124669 1.136264 1.143365 1.162995 1.177645 1.179128 1.204172 1.214554 1.269782 1.275557 1.285950 1.314323 1.328651 1.374910 1.583421 1.618117 1.758466 4.983438 5.017862 5.073018 5.596262 22.481458 22.497564 22.510370 22.524622 22.621587 22.627146 22.634661 22.643369 22.652983 22.679353 41.497102 41.514514 41.575856 142.944916 92.156699 29.118479 29.118825 29.118718 15.961369 15.961090 15.961294 15.960710 15.956770 15.956636 15.956001 15.956981 15.957085 15.957039 13.065369 12.100298 12.099225 12.102494 2.506046 2.627326 2.629604 1.331403 1.522200 1.561956 1.553685 1.406424 1.341931 1.579199 1.524388 1.522687 1.332549 1.591722 1.566009 1.477242 1.067193 1.017876 1.004082 1.029997 1.029254 1.063288 1.356144 1.397581 1.360846 1.150745 1.104883 1.159593 1.128402 1.081112 1.156394 1.194644 1.198559 1.248211 1.362590 1.321609 1.814383 1.357672 2.002203 2.073293 2.167652 2.105776 2.227338 2.325081 1.696784 1.856813 1.253984 1.288546 1.186731 1.113789 1.257387 1.263753 1.067400 1.281671 1.119805 1.264693 1.227473 1.133953 1.483198 1.309066 1.084344 1.147681 1.166321 1.304561 1.302439 0.925067 0.985595 0.938129 1.189580 1.226608 1.189171 1.279178 1.278130 1.260776 1.339136 1.303703 1.227106 1.254193 1.411898 1.530607 1.341371 1.392802 1.326277 1.266885 1.400013 1.466091 1.364934 1.375365 1.381440 1.368486 1.598329 1.438594 1.714076 1.520741 1.654798 1.634213 2.009489 1.661998 1.981061 1.811434 2.359346 1.785505 2.825329 2.115163 2.434475 2.217233 2.474039 2.555245 2.112224 2.152534 2.059572 2.106732 2.175162 2.065553 2.609755 2.685388 2.657683 2.700118 2.585428 2.714987 2.870272 2.932304 3.008390 3.031147 2.892910 3.007334 2.951235 3.115510 3.059551 2.989915 3.098034 2.847623 2.684880 2.621740 2.692208 2.676391 2.589929 2.621520 2.645041 2.641707 2.645049 2.658070 2.620062 2.659822 2.598605 2.661831 2.864894 2.741360 2.909657 2.704087 3.007473 2.706963 2.705228 2.683969 2.853839 2.794322 2.857352 4.901372 4.946135 5.323062 9.667662 9.698496 9.779382 22.140226 57.404450 57.404692 57.406294 57.413345 57.381109 57.382262 57.381819 57.397384 57.397124 57.371435 105.849745 105.849475 105.844098 369.907139 9.054415542635D+02 PT5867.500S 2017-06-15T15:59:55.000+02:00 Mulliken charges: 1 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 Si O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.590766 -0.574364 -0.592233 -0.574253 -0.958704 -0.010266 -0.690328 -0.711187 -0.225814 -0.210731 -0.217818 -0.677011 -0.679177 -0.679759 0.254199 0.245171 0.214454 0.212197 0.200477 0.249415 0.209139 0.209401 0.220877 0.206399 0.197766 0.199662 0.220220 0.220542 0.190714 0.202382 0.225143 0.227059 0.203325 0.226768 0.220849 0.201445 0.224543 0.228733 0.00000 -9.94357 -9.93755 -9.89735 -9.88409 -9.88170 -9.88140 -9.88118 -9.87332 -9.86529 -5.12811 -3.54001 -3.53980 -3.53653 -0.91399 -0.89104 -0.88781 -0.71586 -0.67823 -0.67060 -0.66712 -0.61090 -0.60001 -0.55603 -0.54730 -0.54674 -0.49498 -0.47112 -0.43466 -0.42702 -0.41335 -0.40878 -0.40555 -0.39588 -0.37337 -0.37249 -0.35962 -0.35484 -0.34868 -0.34007 -0.33508 -0.33162 -0.32581 -0.32174 -0.31849 -0.31352 -0.31291 -0.29999 -0.28388 -0.27453 -0.27007 -0.26835 -0.24409 -0.23775 -0.22384 -0.22015 -0.21478 0.02238 0.04218 0.05713 0.07485 0.09028 0.10050 0.10349 0.10496 0.11314 0.12219 0.12627 0.13182 0.13482 0.14095 0.14640 0.15298 0.15674 0.16072 0.16598 0.16793 0.16968 0.17297 0.17927 0.18372 0.18495 0.18708 0.19322 0.19519 0.19693 0.20009 0.20312 0.20417 0.20987 0.21116 0.22014 0.23090 0.23912 0.26027 0.26646 0.26946 0.28070 0.28461 0.28721 0.29116 0.29342 0.30116 0.31295 0.31821 0.32294 0.33053 0.33636 0.34630 0.35518 0.36528 0.36559 0.38184 0.38495 0.40271 0.40987 0.42715 0.43940 0.44654 0.45966 0.48700 0.49728 0.50676 0.52361 0.54476 0.55586 0.58476 0.61447 0.74703 0.75882 0.80477 0.81584 0.82041 0.84556 0.85342 0.87584 0.88474 0.89353 0.90825 0.91946 0.94466 0.96209 0.97026 0.98201 0.99321 1.01902 1.03200 1.05214 1.05905 1.06354 1.06992 1.07346 1.08249 1.08401 1.08570 1.09531 1.10322 1.12467 1.13626 1.14337 1.16299 1.17765 1.17913 1.20417 1.21455 1.26978 1.27556 1.28595 1.31432 1.32865 1.37491 1.58342 1.61812 1.75847 4.98344 5.01786 5.07302 5.59626 22.48146 22.49756 22.51037 22.52462 22.62159 22.62715 22.63466 22.64337 22.65298 22.67935 41.49710 41.51451 41.57586 142.94492 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.51323 -18.74629 -18.74591 -18.74185 -9.94630 -9.94357 -9.93755 -9.89735 -9.88409 -9.88170 -9.88140 -9.88118 -9.87332 -9.86529 -5.12811 -3.54001 -3.53980 -3.53653 -0.91399 -0.89104 -0.88781 -0.71586 -0.67823 -0.67060 -0.66712 -0.61090 -0.60001 -0.55603 -0.54730 -0.54674 -0.49498 -0.47112 -0.43466 -0.42702 -0.41335 -0.40878 -0.40555 -0.39588 -0.37337 -0.37249 -0.35962 -0.35484 -0.34868 -0.34007 -0.33508 -0.33162 -0.32581 -0.32174 -0.31849 -0.31352 -0.31291 -0.29999 -0.28388 -0.27453 -0.27007 -0.26835 -0.24409 -0.23775 -0.22384 -0.22015 -0.21478 0.02238 0.04218 0.05713 0.07485 0.09028 0.10050 0.10349 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0.00006 0.00133 -0.00304 0.01141 0.00428 0.00059 0.01913 0.00310 -0.02539 -0.00107 0.00247 -0.00153 -0.00949 -0.00760 -0.04025 0.03514 -0.04519 -0.00679 -0.01566 0.04427 0.00367 0.02422 -0.04647 0.04671 0.04747 -0.04075 -0.00367 0.00472 0.11786 -0.09320 0.05188 -0.01386 0.01983 0.00941 -0.00185 -0.02465 0.07423 -0.02486 -0.01606 -0.03243 0.06939 0.15461 0.16495 -0.50693 0.28476 -0.10429 0.51916 0.17103 0.11004 -0.16368 -0.41746 -0.19031 -0.18218 -0.01723 0.13383 0.27435 0.11321 0.25269 0.17864 -0.29593 0.58442 0.28521 0.81970 -0.71506 0.89494 -0.09754 0.14717 -0.24092 -0.58085 0.58333 0.16827 -0.04747 -0.75350 -0.07721 -0.34012 -0.48550 0.22495 -0.47472 0.01399 -0.03927 -0.31693 0.32277 -0.01772 -0.09774 -0.09824 0.02799 0.21467 0.42652 0.17026 0.19063 0.11081 0.22829 -0.02901 -0.06423 -0.24590 -0.04513 -0.00277 -0.05950 0.14764 0.28232 0.17958 0.42090 -0.06831 0.46340 -0.03729 -0.48923 -0.20218 -0.29576 0.17055 -0.05525 0.14886 -0.19501 -0.07181 0.06512 0.05271 0.48836 -0.44025 0.06748 -0.17335 -0.26835 -0.92419 -0.33788 -0.31496 0.28326 -0.12319 0.19936 0.05468 0.12583 -0.52541 -0.52423 -0.21859 -0.27574 -0.08488 -0.48199 -0.34116 0.38727 -0.18059 0.33777 -0.85029 0.35469 1.75391 -0.33991 0.10601 -1.01180 -0.52347 -0.42163 -0.09723 0.19824 -0.34761 0.31267 -0.30499 0.43156 0.29133 0.01855 -0.01828 0.16757 -0.16845 -0.02306 0.09329 0.07459 -0.03367 0.05284 0.06518 -0.06172 0.03724 0.08891 -0.10135 -0.00484 0.02866 0.02387 -0.00936 0.00375 -0.00748 0.01032 -0.00679 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74954 1.22057 0.89658 1.08406 0.83904 0.11179 1.97389 1.97222 1.97266 0.01086 0.01214 0.01188 0.42223 0.39164 0.39590 0.13209 0.10436 0.15470 1.13224 0.85969 0.91540 0.95093 1.08769 1.17259 1.19178 0.36249 0.48064 0.45587 1.13227 0.85964 0.91876 0.95163 1.16567 1.19358 1.08746 0.43221 0.49837 0.36065 1.13222 0.85972 0.91516 0.93919 1.21590 0.99043 1.25411 0.50734 0.27302 0.52485 1.17423 0.81426 0.70133 0.80800 0.88399 0.91432 0.90439 0.18606 0.25271 0.24282 1.17437 0.81421 0.72425 0.54328 0.83230 0.89713 0.86474 0.03208 0.09201 0.04671 1.17426 0.81433 0.72500 0.69220 0.92478 0.87936 0.89819 0.21563 0.16929 0.19442 1.17429 0.81429 0.72582 0.69249 0.89141 0.91081 0.89213 0.18535 0.22635 0.18874 1.17444 0.81431 0.74624 0.58996 0.79382 0.87938 0.89494 0.06275 0.11730 0.13234 1.17444 0.81429 0.74666 0.59062 0.85339 0.92251 0.79376 0.11899 0.10882 0.06951 1.17445 0.81430 0.74747 0.59232 0.93737 0.70343 0.92635 0.16566 0.06285 0.10034 1.17425 0.81435 0.72817 0.67110 0.88999 0.89647 0.92373 0.16257 0.17356 0.22567 1.17424 0.81434 0.72715 0.67699 0.92530 0.87793 0.90806 0.22540 0.14428 0.19252 1.17426 0.81438 0.72955 0.67011 0.91432 0.91554 0.87872 0.21390 0.20833 0.13898 0.50542 0.25062 0.50461 0.25673 0.51505 0.25561 0.51000 0.29412 0.51182 0.28428 0.50933 0.23797 0.51009 0.28641 0.51176 0.27664 0.51122 0.27365 0.51584 0.28317 0.51662 0.28362 0.51639 0.28971 0.51607 0.27175 0.51276 0.26459 0.51722 0.27756 0.50814 0.29125 0.50893 0.26342 0.50935 0.26994 0.50819 0.29333 0.50884 0.26404 0.50930 0.26747 0.50790 0.28589 0.50878 0.26444 0.51161 0.27141 Mulliken charges: 1 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 Si O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.543844 -0.609320 -0.600239 -0.611946 -0.882100 -0.021091 -0.687468 -0.701674 -0.205482 -0.192992 -0.224518 -0.659860 -0.666211 -0.658085 0.243954 0.238656 0.229335 0.195881 0.203906 0.252695 0.203494 0.211603 0.215131 0.200990 0.199756 0.193900 0.212187 0.222658 0.205225 0.200612 0.227652 0.220711 0.198476 0.227121 0.223228 0.206216 0.226771 0.216979 0.00000 6.80587069e-01 -1.14197052e-01 1.00483747e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7299 -0.2903 0.2554 1.7726 -92.2839 -94.6261 -91.3171 0.5859 -0.8857 2.4530 0.4585 -1.8838 1.4253 0.5859 -0.8857 2.4530 45.3302 -25.1958 -32.6933 10.1428 2.7665 -8.9668 22.2294 2.3322 -13.3150 2.4864 -2459.2176 -1625.0332 -1489.8026 316.3836 116.8262 321.4425 22.8757 93.4094 -12.0693 -705.5668 -648.8027 -532.9161 -11.9300 25.7698 114.4056 0 -909.7380239 4.022E-9 6.264E-5 0.3408688,-1.4005245,1.0596557,0.4355871,-0.6585277,1.8237702 C01 [X(C10H24O3Si1)] 0.6805871 -0.1141971 0.1004837 @ -0.000042470 -0.000108857 -0.000036540 0.000076206 0.000002647 -0.000029510 0.000087865 -0.000146763 -0.000159005 -0.000025284 0.000205103 0.000140347 0.000093245 0.000035073 0.000063911 -0.000072990 0.000018764 -0.000079478 0.000010745 0.000022510 -0.000068527 0.000058390 -0.000019568 0.000002221 0.000057168 0.000087351 -0.000000108 -0.000191829 0.000118576 0.000307576 -0.000164917 -0.000060792 0.000102811 0.000014939 -0.000080581 0.000026814 0.000043451 0.000045900 -0.000021101 0.000046345 0.000044354 -0.000069711 -0.000054418 0.000008568 -0.000051611 -0.000007949 -0.000044251 0.000036077 -0.000007849 -0.000031834 0.000015036 -0.000002879 -0.000006503 -0.000002472 0.000005209 0.000001497 0.000027216 0.000025193 0.000020261 0.000022077 -0.000021369 -0.000005617 0.000018984 -0.000001535 -0.000015119 0.000025312 0.000001927 0.000004468 -0.000007893 -0.000027174 -0.000002846 -0.000029869 -0.000037776 -0.000018110 -0.000025679 -0.000020361 -0.000033272 -0.000028442 -0.000001747 -0.000060340 -0.000083687 -0.000021381 0.000013585 -0.000079146 0.000053967 -0.000053004 -0.000025553 0.000006861 0.000004932 0.000003693 0.000008804 -0.000001030 -0.000005024 0.000001422 0.000001971 0.000003541 -0.000008416 0.000000985 0.000017506 0.000003461 0.000015689 0.000001982 0.000010789 0.000027117 0.000004519 0.000068556 -0.000034533 -0.000000738 0.000025016 0.000006469 0.000002580 0.000010785 0.000037200 -0.000018109 196.19069999999994 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000087391 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.19069999999994 0 1 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10397.inp" -scrdir="/scratch/" chk=000087391-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087391 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000076 0.079053 0.028035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.128232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.3576411316 196 444 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733627 0.000000 1.726505 2.828442 0.000000 1.714620 2.709247 2.861517 0.000000 1.889378 3.044994 2.920462 2.939717 0.000000 2.926890 4.416159 3.598931 3.376447 1.559049 0.000000 3.498114 5.127666 3.391109 4.095183 2.569127 1.547311 0.000000 4.271005 5.527491 5.057589 4.696740 2.545473 1.547938 2.544583 0.000000 2.859940 1.467033 3.420504 4.133786 3.808235 5.308233 5.867044 6.293465 0.000000 2.856134 3.537361 1.469326 3.483736 4.348280 4.932131 4.577284 6.439164 4.033095 0.000000 2.868004 3.093648 3.965710 1.468573 4.232270 4.768225 5.557306 5.972664 4.512360 4.210323 0.000000 4.099350 2.427896 4.681423 5.015153 5.206364 6.698559 7.331165 7.662980 1.529681 4.964443 4.962425 0.000000 4.109832 4.877324 2.426366 4.859220 5.248782 5.639124 4.879818 7.082277 5.111400 1.529071 5.689946 6.084967 0.000000 3.755828 3.999266 4.276364 2.476581 5.361889 5.784587 6.258238 7.128856 5.263705 3.988939 1.533940 5.565383 5.370069 0.000000 2.436505 3.097052 3.821199 3.212503 1.109142 2.192990 3.512877 2.661159 3.868406 5.186424 4.260956 5.108475 6.218138 5.594491 0.000000 2.484678 3.369809 3.052303 3.875758 1.108751 2.195345 2.743086 2.885707 3.707913 4.511791 5.149721 5.196307 5.186926 6.195057 1.779549 0.000000 2.991131 4.517022 3.824952 2.831335 2.175036 1.109093 2.169889 2.166057 5.642049 4.983529 4.128768 6.911315 5.836898 5.121756 2.592892 3.089619 0.000000 3.977291 5.438032 3.703866 4.907357 2.853034 2.194094 1.107706 2.785561 5.920118 4.937868 6.373784 7.437532 5.039026 7.102694 3.786005 2.578163 3.095382 0.000000 4.444029 6.122513 4.317430 4.744713 3.532281 2.197230 1.105978 2.803615 6.940003 5.355142 6.158779 8.383803 5.549189 6.782602 4.361625 3.787186 2.501045 1.790136 0.000000 3.081068 4.747891 2.566348 3.666277 2.800876 2.205224 1.104034 3.515681 5.505288 3.581657 5.098124 6.922068 3.840635 5.580144 3.857130 3.013112 2.547688 1.784075 1.795954 0.000000 4.652436 5.777688 5.280420 5.403877 2.798787 2.198333 2.826619 1.107576 6.301163 6.714121 6.715186 7.717399 7.222431 7.870074 2.948809 2.698715 3.095402 2.613348 3.205034 3.829564 0.000000 4.476351 5.503698 5.575045 4.740324 2.804564 2.207157 3.516818 1.106268 6.318044 6.954304 5.839733 7.566986 7.770748 7.139898 2.464393 3.295851 2.509037 3.820487 3.806327 4.379943 1.790397 0.000000 5.100922 6.483824 5.743436 5.317181 3.518142 2.201093 2.773150 1.106331 7.316236 7.044725 6.585758 8.692312 7.583740 7.648227 3.710625 3.877514 2.529842 3.095256 2.575737 3.805402 1.788387 1.789376 0.000000 3.030625 2.122305 2.982326 4.457000 4.047325 5.446772 5.709263 6.534700 1.110342 3.435864 4.987088 2.186596 4.284628 5.512173 4.380318 3.776124 5.863633 5.667118 6.789640 5.224042 6.470042 6.739093 7.507772 0.000000 3.243540 2.112834 3.951260 4.637766 3.612650 5.166340 5.825498 5.914891 1.110034 4.822783 5.160473 2.180957 5.790986 6.104988 3.511991 3.325191 5.649621 5.742391 6.911569 5.659420 5.780967 5.882642 6.988703 1.795417 0.000000 3.143310 3.236820 2.120711 3.829449 4.803927 5.645568 5.475700 7.112063 3.505339 1.110729 4.264447 4.176417 2.184046 3.999911 5.495017 4.920577 5.710424 5.772927 6.330051 4.552050 7.346046 7.518750 7.819709 2.879766 4.441898 0.000000 3.107178 3.925483 2.115111 3.145980 4.678943 5.052806 4.757205 6.599369 4.710233 1.108978 3.711714 5.529442 2.184417 3.216153 5.467169 5.068277 4.863155 5.330375 5.383125 3.734908 7.040164 7.070783 7.104464 4.296386 5.542227 1.797301 0.000000 2.957912 2.540246 4.191533 2.116470 4.357212 5.201762 6.090633 6.326185 3.851168 4.468674 1.107210 4.068817 5.995647 2.188904 4.223260 5.165044 4.728258 6.780635 6.816922 5.670362 6.957348 6.100859 7.071934 4.487262 4.511644 4.273110 4.184402 0.000000 3.624657 3.944008 4.857670 2.063813 4.626422 4.946704 5.889244 5.970515 5.382640 5.207991 1.105514 5.812517 6.645722 2.180010 4.494384 5.647035 4.144352 6.781592 6.359061 5.577675 6.825051 5.700018 6.487387 5.951521 5.903888 5.345491 4.642815 1.800283 0.000000 4.988121 3.398722 5.387706 6.050987 5.939817 7.465903 8.022272 8.359327 2.180436 5.639974 6.061746 1.106322 6.578306 6.619841 5.854781 5.752442 7.788815 7.998660 9.104214 7.632305 8.288432 8.290943 9.413612 2.539705 2.521528 4.802132 6.324368 5.174826 6.916590 0.000000 4.394431 2.667847 5.311136 5.084860 5.360280 6.843206 7.680302 7.686167 2.173280 5.708260 4.859560 1.103740 6.946127 5.636686 5.040224 5.478263 6.974837 7.853538 8.702133 7.372005 7.801932 7.431990 8.725143 3.100831 2.528949 4.995174 6.144427 3.846199 5.551963 1.794495 0.000000 4.260421 2.693895 4.654619 4.946707 5.677557 7.075004 7.609988 8.187808 2.177358 4.617221 4.703247 1.103935 5.766892 5.018284 5.693277 5.773851 7.170185 7.812690 8.624327 7.062182 8.337200 8.141467 9.162646 2.530803 3.099703 3.695514 5.073764 3.844516 5.629748 1.795841 1.788886 0.000000 4.995345 5.608476 3.397964 5.553775 6.282111 6.663509 5.902077 8.132956 5.813510 2.179144 6.186223 6.589905 1.106434 5.605927 7.218686 6.264687 6.771859 6.103814 6.497402 4.833434 8.311197 8.804487 8.603831 4.969082 6.595987 2.531515 2.531858 6.495457 7.159955 7.049179 7.481833 6.112138 0.000000 4.329839 5.419827 2.675769 4.965772 5.192394 5.277818 4.291253 6.680963 5.800920 2.173718 5.955823 6.910290 1.103659 5.685085 6.239248 5.160959 5.467592 4.481771 4.801035 3.239861 6.846633 7.469149 7.042953 5.043432 6.372111 3.099793 2.528512 6.418276 6.801564 7.452550 7.706055 6.666885 1.795156 0.000000 4.357132 4.948190 2.681417 5.424080 5.305396 5.845415 5.072258 7.185480 4.880254 2.176567 6.315383 5.891309 1.103719 6.162339 6.264388 5.017008 6.230260 4.996862 5.837919 4.151322 7.159060 7.892832 7.760354 3.915691 5.448508 2.531106 3.101453 6.478311 7.298823 6.221627 6.831631 5.696120 1.795483 1.788199 0.000000 4.728053 4.711250 5.327700 3.429929 6.311653 6.769186 7.326308 8.046358 5.914587 4.965525 2.179033 5.963521 6.330373 1.106841 6.423684 7.162771 6.059161 8.180557 7.828960 6.677131 8.815658 7.959588 8.563719 6.250229 6.776799 4.833802 4.198880 2.555248 2.504849 7.008938 5.913369 5.330700 6.460815 6.702220 7.117491 0.000000 4.108829 4.737424 4.429178 2.700484 5.558304 5.689374 6.005575 7.048110 6.037222 4.107112 2.179772 6.506389 5.321874 1.104171 5.907741 6.427743 4.926652 6.934625 6.371184 5.301391 7.855793 7.151937 7.420675 6.183767 6.833987 4.375151 3.149072 3.103461 2.540100 7.549274 6.631430 5.988793 5.529646 5.444055 6.232282 1.793094 0.000000 3.614838 3.704559 3.790629 2.800672 5.410781 5.989210 6.294233 7.421092 4.774288 3.225212 2.188951 5.034688 4.587516 1.104877 5.763044 6.089086 5.494953 7.028014 6.916055 5.496509 8.045352 7.532719 8.006047 4.857126 5.726686 3.064710 2.535024 2.521994 3.103362 6.020407 5.295313 4.369618 4.731207 5.062851 5.348678 1.791256 1.794201 0.000000 C10H24O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:12,13,14,7,8,9,10,11,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7,8)(11,12,13)/rA:38SiOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s3;s4;s9;s10;s11;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5400735 0.3658229 0.3500131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44916 LenC2= 8650 LenP2D= 26681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.75D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -909.259912297018 -909.376119433653 -0.116207136635 -909.716822589499 -0.340703155846 -909.729393349335 -0.012570759837 -909.737887222658 -0.008493873323 -909.738011244006 -0.000124021348 -909.738027118445 -0.000015874439 -909.738030552018 -0.000003433572 -909.738010289860 0.000020262157 -909.738010818923 -0.000000529063 -909.738010749363 0.000000069560 -909.738010887653 -0.000000138290 -909.738010890378 -0.000000002725 -909.738010890668 -0.000000000290 -909.738010890688 -0.000000000020 -909.738010890718 -0.000000000030 -909.738010891 16 9.054416264123e+02 -4.401611357384e+03 1.454074078950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330009. IVT= 136950 IEndB= 136950 NGot= 4160749568 MDV= 3974242148 LenX= 3974242148 LenY= 3974203291 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.22D+02 2.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 8.07D+00 3.42D-01. 114 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.66D-02 1.21D-02. 114 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 2.29D-06 1.39D-04. 46 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 7.95D-11 1.20D-06. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.10D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 505 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.210 -1.705 138.934 -0.030 -0.554 135.526 212.700 -0.275 204.296 0.675 -1.467 211.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.700S 2017-06-15T16:03:32.000+02:00 -65.51322 -18.74629 -18.74589 -18.74182 -9.94629 -9.94356 -9.93755 -9.89735 -9.88409 -9.88169 -9.88141 -9.88118 -9.87331 -9.86530 -5.12811 -3.54000 -3.53979 -3.53652 -0.91398 -0.89104 -0.88780 -0.71587 -0.67823 -0.67060 -0.66712 -0.61091 -0.60002 -0.55602 -0.54729 -0.54674 -0.49499 -0.47111 -0.43465 -0.42701 -0.41334 -0.40878 -0.40555 -0.39588 -0.37337 -0.37250 -0.35961 -0.35483 -0.34868 -0.34006 -0.33508 -0.33162 -0.32581 -0.32174 -0.31848 -0.31352 -0.31291 -0.30000 -0.28389 -0.27454 -0.27007 -0.26835 -0.24408 -0.23774 -0.22383 -0.22014 -0.21477 0.02240 0.04221 0.05717 0.07486 0.09027 0.10052 0.10351 0.10495 0.11315 0.12220 0.12628 0.13183 0.13482 0.14097 0.14640 0.15297 0.15675 0.16073 0.16598 0.16794 0.16969 0.17295 0.17927 0.18372 0.18495 0.18709 0.19323 0.19519 0.19693 0.20009 0.20311 0.20417 0.20988 0.21117 0.22015 0.23093 0.23912 0.26028 0.26646 0.26944 0.28069 0.28460 0.28722 0.29117 0.29341 0.30115 0.31295 0.31823 0.32294 0.33049 0.33634 0.34630 0.35518 0.36525 0.36561 0.38181 0.38495 0.40270 0.40987 0.42719 0.43940 0.44655 0.45967 0.48702 0.49733 0.50676 0.52363 0.54484 0.55596 0.58476 0.61449 0.74705 0.75881 0.80476 0.81584 0.82042 0.84558 0.85343 0.87587 0.88475 0.89353 0.90827 0.91946 0.94469 0.96209 0.97028 0.98204 0.99323 1.01904 1.03199 1.05214 1.05905 1.06355 1.06992 1.07347 1.08250 1.08401 1.08570 1.09531 1.10322 1.12468 1.13626 1.14339 1.16301 1.17768 1.17912 1.20418 1.21458 1.26979 1.27556 1.28598 1.31432 1.32868 1.37493 1.58343 1.61812 1.75852 4.98343 5.01789 5.07303 5.59628 22.48146 22.49757 22.51038 22.52462 22.62159 22.62715 22.63467 22.64337 22.65297 22.67935 41.49712 41.51452 41.57587 142.94492 1-A. Mulliken charges: 1 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 Si O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.544708 -0.609423 -0.600376 -0.611971 -0.882967 -0.020762 -0.687643 -0.701543 -0.205357 -0.192905 -0.224853 -0.659932 -0.666251 -0.658082 0.244085 0.238761 0.229251 0.195918 0.203932 0.252718 0.203450 0.211566 0.215093 0.200931 0.199718 0.193879 0.212182 0.222753 0.205244 0.200625 0.227664 0.220736 0.198474 0.227115 0.223225 0.206239 0.226796 0.217002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O C C C C C C C C C C 1.544708 -0.609423 -0.600376 -0.611971 -0.400121 0.208490 -0.035075 -0.071434 0.195292 0.213156 0.203144 -0.010907 -0.017437 -0.008045 0.00000 -6.40386799e-01 -5.74414867e-02 -2.69231312e-01 1.54209518e+02 -1.70549191e+00 1.38933653e+02 -3.04963595e-02 -5.53799220e-01 1.35526160e+02 -14.9939 -5.8624 -3.1033 -0.0023 -0.0020 -0.0015 11.1529 14.1052 21.2940 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.4975 12.3441 20.7492 29.1853 36.3375 52.3089 55.2320 65.7426 79.8426 88.8434 123.3441 167.9834 181.8299 202.7418 204.0215 231.9770 242.8232 247.1307 255.0508 271.5362 287.8684 291.0930 355.1494 374.9276 379.3294 404.2615 413.8008 468.6631 577.5874 680.3962 688.2398 758.1856 801.9064 803.4510 804.4831 808.3381 835.6015 921.7876 924.1978 934.4522 939.3872 954.6607 959.3218 1055.8231 1059.7439 1061.9083 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