Gaussian 09 GINC-KIMIK2071 CBGUSER 000298143 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.5166999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24095.inp" -scrdir="/scratch/" chk=000298143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298143 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 32 32 32 32 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 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 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 6 18 7 19 8 20 9 21 6 7 8 9 10 11 12 13 14 22 15 23 16 24 17 25 18 26 19 27 20 28 21 29 30 31 32 33 1.7492 1.7358 1.7492 1.7358 1.7492 1.7358 1.7492 1.7358 1.8458 1.8458 1.8458 1.8458 1.3667 1.3667 1.3667 1.3667 1.4473 1.0852 1.4473 1.0852 1.4473 1.0852 1.4473 1.0852 1.3615 1.0811 1.3615 1.0811 1.3615 1.0811 1.3615 1.0811 1.0754 1.0754 1.0754 1.0754 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 6 7 8 9 6 6 6 7 7 8 1 1 5 2 2 5 3 3 5 4 4 5 6 6 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 21 1 1 14 2 2 15 3 3 16 4 4 17 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 20 21 7 8 9 8 9 9 5 10 10 5 11 11 5 12 12 5 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 14 30 30 15 31 31 16 32 32 17 33 33 93.8134 93.8127 93.8128 93.8131 109.6102 109.1775 109.6231 109.6176 109.185 109.6148 119.7142 108.9168 131.3664 119.7072 108.9169 131.3735 119.7082 108.9168 131.3724 119.7041 108.9165 131.3769 113.9701 125.3309 120.699 113.9703 125.3309 120.6988 113.9703 125.331 120.6986 113.9704 125.3317 120.6979 113.475 121.3923 125.1327 113.4747 121.3932 125.1321 113.475 121.3928 125.1322 113.475 121.3931 125.1318 109.8233 121.5582 128.6181 109.8239 121.5586 128.617 109.8236 121.5582 128.6177 109.8234 121.559 128.617 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 D82 D83 D84 D85 D86 D87 D88 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 1 1 5 5 2 2 5 5 3 3 5 5 4 4 5 5 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 10 14 30 5 11 15 31 5 12 16 32 5 13 17 33 1 10 1 10 1 10 2 11 2 11 2 11 3 12 3 12 3 12 4 13 4 13 4 13 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 1 30 1 30 2 31 2 31 3 32 3 32 4 33 4 33 179.8345 0.356 -0.3099 179.9114 -179.859 -0.3615 0.3218 -179.9119 179.8477 0.36 -0.319 179.9115 -179.8598 -0.3672 0.3298 -179.9114 -175.1709 4.1718 -55.0869 124.2558 65.0015 -115.6558 -65.088 115.5454 175.0969 -4.2697 55.0073 -124.3593 -54.9959 124.3582 65.0836 -115.5623 -175.0894 4.2647 175.0828 -4.2775 54.9954 -124.3649 -65.0959 115.5437 -0.313 179.6434 -179.7095 0.2468 0.3109 -179.6365 179.7293 -0.218 -0.3112 179.6392 -179.7181 0.2322 0.3131 -179.633 179.7257 -0.2204 0.0891 -179.9274 -179.8695 0.114 -0.0776 179.9298 179.8724 -0.1202 0.0801 -179.9292 -179.8728 0.1179 -0.0737 179.9303 179.8752 -0.1208 0.1841 179.9427 -179.7987 -0.0401 -0.1991 -179.9442 179.7932 0.0481 0.1956 179.9443 -179.7946 -0.046 -0.2072 -179.9442 179.7886 0.0517 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|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-06 192 198 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 33 33 33 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= 14535 NPrTT= 69850 LenC2= 12430 LenP2D= 36769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.09D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.01482 0.01484 0.01485 0.01518 0.01612 0.01612 0.01630 0.01679 0.01679 0.01679 0.01855 0.01890 0.01897 0.01897 0.01995 0.02048 0.02048 0.02113 0.02168 0.02179 0.02180 0.02279 0.02285 0.02287 0.02287 0.02711 0.03483 0.07336 0.07345 0.07414 0.10386 0.12564 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16602 0.17310 0.19976 0.22125 0.22125 0.22125 0.22446 0.22816 0.22816 0.22820 0.23697 0.23759 0.23759 0.23761 0.24610 0.24997 0.24999 0.25002 0.29162 0.29971 0.29972 0.29972 0.31201 0.31202 0.31202 0.32151 0.35374 0.35374 0.35374 0.35441 0.35867 0.35868 0.35868 0.36044 0.36553 0.36553 0.36554 0.37009 0.37674 0.37674 0.37674 0.42706 0.48476 0.48477 0.48477 0.48550 0.51653 0.51653 0.51654 0.61591 RFO step: Lambda=-4.51195444D-07. 1 2 3 0.00090557 0.00000257 0.00000000 0.00000102 0.00000090 0.00000090 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 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 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 D82 D83 D84 D85 D86 D87 D88 3.43213 3.38631 3.43205 3.38637 3.43223 3.38637 3.43227 3.38634 3.57257 3.57275 3.57287 3.57269 2.63297 2.63295 2.63292 2.63294 2.72747 2.06618 2.72744 2.06618 2.72751 2.06617 2.72754 2.06618 2.61862 2.06489 2.61867 2.06489 2.61861 2.06489 2.61857 2.06489 2.05799 2.05799 2.05799 2.05798 1.58591 1.58588 1.58588 1.58591 1.90243 1.92646 1.90316 1.90232 1.92646 1.90310 2.12783 1.91487 2.24042 2.12753 1.91493 2.24068 2.12662 1.91488 2.24165 2.12699 1.91485 2.24130 2.00050 2.13328 2.14937 2.00049 2.13327 2.14940 2.00050 2.13346 2.14920 2.00050 2.13344 2.14922 1.97646 2.15683 2.14989 1.97645 2.15685 2.14989 1.97647 2.15677 2.14994 1.97649 2.15676 2.14993 1.94701 2.08122 2.25492 1.94700 2.08120 2.25494 1.94701 2.08127 2.25487 1.94701 2.08128 2.25486 3.13660 0.00557 -0.00555 -3.13921 -3.13784 -0.00567 0.00567 3.13923 3.13959 0.00592 -0.00596 -3.13919 -3.13823 -0.00598 0.00604 3.13930 -2.99345 0.13546 -0.90466 2.22425 1.18555 -1.96872 -1.19312 1.95979 2.98638 -0.14389 0.89669 -2.23358 -0.89462 2.23745 1.19424 -1.95688 -2.98486 0.14721 2.99241 -0.13796 0.90304 -2.22733 -1.18617 1.96664 -0.00439 3.13001 -3.13455 -0.00014 0.00446 -3.13004 3.13584 0.00134 -0.00460 3.13002 -3.13761 -0.00298 0.00465 -3.13001 3.13612 0.00145 0.00024 3.13920 -3.13410 0.00487 -0.00021 -3.13921 3.13422 -0.00478 0.00014 3.13926 -3.13442 0.00471 -0.00012 -3.13932 3.13447 -0.00473 0.00415 3.13681 -3.13483 -0.00217 -0.00425 -3.13680 3.13475 0.00220 0.00452 3.13669 -3.13462 -0.00245 -0.00458 -3.13680 3.13462 0.00241 0.00008 -0.00003 0.00007 -0.00003 0.00007 -0.00003 0.00007 -0.00003 -0.00007 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 -0.00010 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 -0.00004 0.00012 -0.00008 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00008 -0.00004 0.00012 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00059 0.00002 0.00059 0.00002 0.00057 0.00001 0.00058 0.00001 -0.00019 -0.00019 -0.00019 -0.00019 -0.00016 -0.00016 -0.00016 -0.00016 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2.13293 2.14960 2.00061 2.13292 2.14963 2.00063 2.13310 2.14943 2.00063 2.13309 2.14944 1.97652 2.15703 2.14964 1.97650 2.15705 2.14963 1.97653 2.15697 2.14968 1.97655 2.15696 2.14967 1.94706 2.08132 2.25477 1.94705 2.08131 2.25479 1.94706 2.08137 2.25472 1.94705 2.08138 2.25472 3.13735 0.00520 -0.00528 -3.13891 -3.13876 -0.00546 0.00555 3.13900 3.14029 0.00549 -0.00562 -3.13887 -3.13889 -0.00555 0.00568 3.13898 -2.99296 0.13729 -0.90416 2.22608 1.18610 -1.96684 -1.19392 1.95764 2.98565 -0.14598 0.89593 -2.23569 -0.89389 2.23953 1.19497 -1.95479 -2.98418 0.14924 2.99188 -0.13978 0.90249 -2.22918 -1.18675 1.96478 -0.00401 3.13019 -3.13536 -0.00116 0.00420 -3.13016 3.13680 0.00244 -0.00419 3.13022 -3.13841 -0.00399 0.00424 -3.13022 3.13687 0.00241 0.00005 3.13897 -3.13407 0.00485 -0.00004 -3.13902 3.13424 -0.00474 -0.00002 3.13902 -3.13436 0.00468 0.00002 -3.13908 3.13441 -0.00469 0.00404 3.13667 -3.13489 -0.00226 -0.00425 -3.13668 3.13475 0.00232 0.00433 3.13654 -3.13472 -0.00251 -0.00438 -3.13664 3.13473 0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000035 0.003155 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.661979e-07 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 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 6 18 7 19 8 20 9 21 6 7 8 9 10 11 12 13 14 22 15 23 16 24 17 25 18 26 19 27 20 28 21 29 30 31 32 33 1.8162 1.792 1.8162 1.792 1.8163 1.792 1.8163 1.792 1.8905 1.8906 1.8907 1.8906 1.3933 1.3933 1.3933 1.3933 1.4433 1.0934 1.4433 1.0934 1.4433 1.0934 1.4433 1.0934 1.3857 1.0927 1.3857 1.0927 1.3857 1.0927 1.3857 1.0927 1.089 1.089 1.089 1.089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 6 7 8 9 6 6 6 7 7 8 1 1 5 2 2 5 3 3 5 4 4 5 6 6 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 21 1 1 14 2 2 15 3 3 16 4 4 17 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 20 21 7 8 9 8 9 9 5 10 10 5 11 11 5 12 12 5 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 14 30 30 15 31 31 16 32 32 17 33 33 90.8659 90.8644 90.8644 90.8657 109.0011 110.3782 109.043 108.9951 110.3779 109.0398 121.9158 109.7141 128.3668 121.8982 109.7176 128.3815 121.8463 109.7147 128.4371 121.8677 109.7126 128.4171 114.6204 122.2281 123.1501 114.6196 122.2276 123.1515 114.6204 122.2381 123.1402 114.6204 122.2371 123.1412 113.2425 123.5775 123.1798 113.242 123.5784 123.1794 113.2435 123.5738 123.1825 113.2446 123.5733 123.182 111.5557 119.2452 129.1972 111.5551 119.2442 129.1987 111.5555 119.2477 129.1947 111.5553 119.2485 129.1942 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 D82 D83 D84 D85 D86 D87 18 18 6 6 19 19 7 7 20 20 8 8 21 21 9 9 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 1 1 5 5 2 2 5 5 3 3 5 5 4 4 5 5 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 10 14 30 5 11 15 31 5 12 16 32 5 13 17 33 1 10 1 10 1 10 2 11 2 11 2 11 3 12 3 12 3 12 4 13 4 13 4 13 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 1 30 1 30 2 31 2 31 3 32 3 32 4 33 4 179.7139 0.3191 -0.3181 -179.8636 -179.7848 -0.325 0.3249 179.8648 179.885 0.3389 -0.3416 -179.8621 -179.8076 -0.3428 0.3461 179.8687 -171.5119 7.7614 -51.833 127.4404 67.9271 -112.7995 -68.3608 112.2879 171.1068 -8.2446 51.3768 -127.9745 -51.2579 128.1966 68.4247 -112.1208 -171.0199 8.4346 171.4525 -7.9044 51.7403 -127.6167 -67.9627 112.6804 -0.2518 179.3366 -179.5966 -0.0082 0.2555 -179.3383 179.6705 0.0767 -0.2638 179.3369 -179.7715 -0.1708 0.2663 -179.3366 179.6862 0.0833 0.0136 179.8631 -179.5705 0.279 -0.0122 -179.8632 179.5774 -0.2737 0.0078 179.8666 -179.5889 0.27 -0.0069 -179.8696 179.592 -0.2707 0.2376 179.7258 -179.6127 -0.1245 -0.2436 -179.7255 179.6081 0.1262 0.2588 179.7189 -179.6007 -0.1406 -0.2627 -179.7253 179.6006 -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 = 0.0|-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 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-0.00609 -0.00608 1.17433 0.81388 0.72677 0.81397 0.85544 0.95952 0.82852 0.17551 0.13771 0.16346 1.17433 0.81388 0.72677 0.81393 0.85513 0.82786 0.96050 0.18282 0.15690 0.13706 1.17433 0.81388 0.72677 0.81390 0.85218 0.96323 0.82807 0.18213 0.13543 0.15916 1.17433 0.81388 0.72676 0.81396 0.85237 0.82874 0.96237 0.17447 0.16642 0.13599 1.17439 0.81404 0.75561 0.51479 0.86135 0.87746 0.88023 0.16458 -0.00751 0.19252 1.17439 0.81404 0.75560 0.51479 0.85747 0.88368 0.87790 0.16621 0.19256 -0.00913 1.17439 0.81404 0.75560 0.51480 0.85772 0.87883 0.88250 0.17072 -0.01366 0.19257 1.17439 0.81404 0.75560 0.51479 0.86176 0.87876 0.87855 0.16924 0.19260 -0.01225 1.17439 0.81418 0.75824 0.43629 0.84867 0.91973 0.85859 0.08450 0.17800 0.07840 1.17439 0.81418 0.75824 0.43628 0.84633 0.86029 0.92037 0.09169 0.07161 0.17762 1.17439 0.81418 0.75824 0.43627 0.84542 0.92188 0.85969 0.09051 0.17646 0.07396 1.17439 0.81418 0.75824 0.43629 0.84783 0.85775 0.92141 0.08302 0.08104 0.17686 1.17435 0.81416 0.75907 0.62170 0.90771 0.83884 0.89828 0.23924 0.09397 0.19601 1.17435 0.81416 0.75907 0.62170 0.90400 0.90177 0.83907 0.24191 0.19405 0.09326 1.17435 0.81416 0.75907 0.62169 0.90443 0.83982 0.90059 0.24250 0.09200 0.19475 1.17435 0.81416 0.75907 0.62169 0.90828 0.89700 0.83956 0.23978 0.19712 0.09236 0.51492 0.21498 0.51492 0.21500 0.51492 0.21500 0.51491 0.21502 0.51677 0.23184 0.51677 0.23183 0.51677 0.23183 0.51677 0.23183 0.51164 0.21008 0.51164 0.21009 0.51164 0.21009 0.51164 0.21008 -0.0003 -0.0002 0.0009 0.0010 -150.7871 -144.5090 -144.4938 -0.1053 0.0467 0.0068 -4.1905 2.0876 2.1028 -0.1053 0.0467 0.0068 -0.3124 -1.8771 -0.6989 -42.7551 1.9882 -0.2759 42.6040 0.2076 1.5681 34.4876 -3833.6957 -3068.2889 -3068.3100 -11.9494 6.2033 0.4181 52.9994 0.8895 -53.3033 -1024.7847 -1024.6939 -1071.0861 0.1499 -1.2182 0.2132 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 0 348.5166999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715410 0.000000 4.322519 5.716753 0.000000 5.712675 4.323068 5.713991 0.000000 3.240858 3.240627 3.239952 3.240225 0.000000 1.816207 3.943587 3.794754 4.800039 1.890522 0.000000 4.799838 1.816163 3.943309 3.799955 1.890616 3.078304 0.000000 3.801908 4.799078 1.816260 3.939545 1.890680 3.104520 3.078318 0.000000 3.940021 3.797022 4.799267 1.816280 1.890588 3.079083 3.104516 3.079152 0.000000 2.635743 3.844536 4.654908 5.809561 2.963997 1.393306 3.447025 4.282768 4.155955 0.000000 5.806277 2.635753 3.842661 4.665975 2.964256 4.151407 1.393296 3.447960 4.286197 4.429923 0.000000 4.671067 5.803057 2.635780 3.836382 2.964977 4.287979 4.150634 1.393280 3.450705 5.564246 4.431208 0.000000 3.838719 4.659675 5.806473 2.635771 2.964657 3.449501 4.284231 4.155555 1.393290 4.439024 5.564023 4.441321 0.000000 2.637413 5.200371 5.505947 7.004338 4.224316 2.387474 4.886505 5.336911 5.255147 1.443317 5.818805 6.558530 5.252463 0.000000 7.001454 2.637455 5.199409 5.517393 4.224467 5.251541 2.387439 4.887137 5.339161 5.244596 1.443298 5.818992 6.555774 6.607068 0.000000 5.522703 6.998276 2.637436 5.193176 4.224888 5.340473 5.250198 2.387468 4.889862 6.554991 5.244409 1.443335 5.829829 7.440549 6.605934 0.000000 5.194524 5.511182 7.001323 2.637400 4.224698 4.888982 5.337998 5.254134 2.387489 5.828640 6.557254 5.253198 1.443350 6.616088 7.440295 6.615931 0.000000 1.791956 6.110629 5.449360 7.085271 4.429134 2.570619 5.547034 5.252580 5.272841 2.362601 6.520622 6.303112 5.082623 1.385714 7.502508 7.103485 6.421974 0.000000 7.084847 1.791990 6.111104 5.456728 4.429119 5.272367 2.570578 5.547004 5.251651 5.080624 2.362602 6.518874 6.295779 6.419441 1.385743 7.500030 7.097400 7.428205 0.000000 5.459945 7.083428 1.791989 6.106247 4.429007 5.251469 5.271058 2.570647 5.548703 6.293006 5.078871 2.362626 6.526999 7.094994 6.417494 1.385711 7.507521 6.824546 7.426426 0.000000 6.105960 5.453201 7.083929 1.791974 4.429039 5.548619 5.252473 5.271614 2.570680 6.528156 6.299935 5.081153 2.362633 7.509394 7.100807 6.420361 1.385686 7.429994 6.824674 7.428444 0.000000 3.693845 3.107850 4.985038 5.898677 3.198759 2.182113 3.037806 4.640314 4.438396 1.093377 3.920016 5.966615 4.887892 2.237084 4.485658 6.978866 6.201691 3.389429 4.194229 6.688886 6.750719 0.000000 5.893313 3.693842 3.103513 4.998395 3.199134 4.431412 2.182098 3.039606 4.646191 4.874994 1.093375 3.923917 5.970209 6.187388 2.237080 4.487407 6.985620 6.739319 3.389440 4.192302 6.699842 4.533451 0.000000 5.004968 5.888913 3.693916 3.095585 3.200566 4.649364 4.430938 2.182185 3.043713 5.972325 4.877595 1.093369 3.936804 6.989185 6.188402 2.236992 4.498849 6.705275 6.737311 3.389389 4.195564 6.371407 4.539600 0.000000 3.100619 4.990806 5.894386 3.693913 3.200053 3.041471 4.642962 4.438391 2.182188 3.931483 5.968259 4.891789 1.093374 4.495794 6.981827 6.204010 2.237020 4.197082 6.693599 6.749458 3.389399 4.548731 6.371227 4.556641 0.000000 3.693638 5.669875 6.380468 7.925687 5.179624 3.412663 5.587939 6.333302 6.215169 2.240898 6.440464 7.594221 6.188377 1.092694 7.053572 8.450123 7.507435 2.184374 6.770691 8.026250 8.411822 2.645552 6.869285 8.044813 5.418870 0.000000 7.921496 3.693680 5.668284 6.394172 5.179839 6.210226 3.412636 5.588915 6.336826 6.177992 2.240890 6.441552 7.592974 7.495130 1.092694 7.053028 8.452046 8.402201 2.184395 6.768581 8.034796 5.405955 2.645569 6.871641 8.038491 7.891764 0.000000 6.400709 7.917213 3.693675 5.661102 5.180416 6.338773 6.208590 3.412634 5.592207 7.592896 6.177943 2.240877 6.454368 8.453384 7.493749 1.092694 7.065269 8.038904 8.398869 2.184399 6.772252 8.035957 5.408506 2.645349 6.889957 9.479413 7.891204 0.000000 5.663187 6.386686 7.921626 3.693638 5.180151 5.590926 6.334926 6.213970 3.412652 6.452046 7.593611 6.189515 2.240885 7.064579 8.450852 7.507349 1.092694 6.773944 8.029889 8.409302 2.184371 6.885977 8.041702 5.423052 2.645374 7.906914 9.479067 7.908012 0.000000 2.510764 7.179182 6.244623 8.012292 5.455917 3.630612 6.632468 6.147299 6.197648 3.420221 7.587482 7.112271 5.867418 2.239127 8.572747 7.819263 7.133130 1.089042 8.498714 7.514013 8.227334 4.405037 7.764324 7.509904 4.901045 2.672907 9.455147 8.703420 7.363102 0.000000 8.012333 2.510786 7.180041 6.251360 5.455857 6.197864 3.630568 6.632313 6.145580 5.866834 3.420229 7.585204 7.103337 7.132073 2.239170 8.569790 7.811129 8.226622 1.089044 8.496871 7.512662 4.900148 4.405062 7.761454 7.496339 7.361629 2.672954 9.451069 8.691750 9.277213 0.000000 6.254271 8.011207 2.510823 7.175244 5.455644 6.145067 6.196415 3.630651 6.633951 7.099930 5.864351 3.420235 7.593376 7.807867 7.129477 2.239100 8.577516 7.511838 8.224690 1.089040 8.499013 7.490916 4.896851 4.404961 7.773765 8.687007 7.358516 2.672909 9.461986 8.124494 9.275296 0.000000 7.174529 6.248376 8.011219 2.510817 5.455726 6.634009 6.146944 6.196211 3.630684 7.595112 7.108474 5.865035 3.420238 8.579893 7.815787 7.130695 2.239071 8.500621 7.513625 8.225535 1.089038 7.775963 7.503697 4.897880 4.404966 9.465277 8.698220 7.360188 2.672867 9.278044 8.124833 9.276281 0.000000 0.2016809 0.1837075 0.1837011 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= 263 264 264 264 264 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 69850 LenC2= 12334 LenP2D= 36295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.23D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2496.54434275341 -2496.59659408315 -0.052251329738 -2497.14300536989 -0.546411286741 -2497.12768956589 0.015315803996 -2497.21385884043 -0.086169274538 -2497.23410489619 -0.020246055763 -2497.23469858704 -0.000593690844 -2497.23471316748 -0.000014580439 -2497.23474253562 -0.000029368147 -2497.23474485937 -0.000002323742 -2497.23474374848 0.000001110880 -2497.23474521714 -0.000001468653 -2497.23474536795 -0.000000150813 -2497.23474536963 -0.000000001680 -2497.23474536975 -0.000000000121 -2497.23474536979 -0.000000000042 -2497.23474537 16 2.490661745527e+03 -1.056077382162e+04 3.244241511863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247132 IEndB= 247132 NGot= 402653184 MDV= 402498043 LenX= 402498043 LenY= 402422526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31330234e-04 -9.73449694e-05 3.71179929e-04 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 16 16 16 16 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016660633 -0.030300018 -0.035471886 0.016079742 0.035816285 -0.030215442 -0.017100997 0.029804642 0.035690151 0.017713456 -0.035293812 0.029921321 -0.000009418 0.000018207 0.000006518 0.005823411 -0.004989906 0.001231633 -0.005732445 -0.001364786 -0.005014536 0.005628360 0.005144484 -0.001317340 -0.005700331 0.001194997 0.005150076 -0.003996386 0.026211226 0.011493537 0.004057592 -0.011401556 0.026245723 -0.003325500 -0.026347676 -0.011420333 0.003247147 0.011498186 -0.026325532 0.016304127 0.007922368 0.021729983 -0.015862921 -0.022077959 0.007831137 0.016216305 -0.007442783 -0.021960288 -0.016689394 0.021549512 -0.007571611 -0.008118240 0.007643348 -0.003779515 0.007977101 0.003968913 0.007695220 -0.007818920 -0.007871735 0.003903480 0.007973166 -0.003695693 -0.007810939 0.004699859 -0.001928775 0.003719382 -0.004606666 -0.003824624 -0.001966355 0.004587854 0.002079257 -0.003794466 -0.004683961 0.003687104 0.002037001 -0.003078994 0.007583681 0.001645757 0.003054736 -0.001568604 0.007610883 -0.002859782 -0.007680906 -0.001595299 0.002876138 0.001662728 -0.007659274 -0.006731076 0.002075856 -0.005482515 0.006586215 0.005637213 0.002122951 -0.006575973 -0.002284573 0.005583804 0.006726426 -0.005424599 -0.002233223 0.035816285 0.013451005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2497.26159123142 -2497.26173340945 -0.000142178029 -2497.26173454255 -0.000001133098 -2497.26173475581 -0.000000213260 -2497.26173499315 -0.000000237345 -2497.26173500096 -0.000000007810 -2497.26173500365 -0.000000002691 -2497.26173500377 -0.000000000114 -2497.26173500382 -0.000000000050 -2497.26173500 9 2.488936029188e+03 -1.044799664136e+04 3.188895606148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247132 IEndB= 247132 NGot= 402653184 MDV= 402498043 LenX= 402498043 LenY= 402422526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 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 -88.117745 -88.117740 -88.117711 -88.117705 -65.478651 -9.932097 -9.932096 -9.932068 -9.932068 -9.922955 -9.922931 -9.922919 -9.922892 -9.913304 -9.913301 -9.913278 -9.913273 -9.913073 -9.913071 -9.913042 -9.913038 -7.719119 -7.719110 -7.719082 -7.719072 -5.741044 -5.741038 -5.741007 -5.741001 -5.735974 -5.735967 -5.735937 -5.735929 -5.731064 -5.731058 -5.731028 -5.731022 -5.098246 -3.508681 -3.508643 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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|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|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 -88.11775 -88.11774 -88.11771 -88.11771 -65.47865 -9.93210 -9.93210 -9.93207 -9.93207 -9.92296 -9.92293 -9.92292 -9.92289 -9.91330 -9.91330 -9.91328 -9.91327 -9.91307 -9.91307 -9.91304 -9.91304 -7.71912 -7.71911 -7.71908 -7.71907 -5.74104 -5.74104 -5.74101 -5.74100 -5.73597 -5.73597 -5.73594 -5.73593 -5.73106 -5.73106 -5.73103 -5.73102 -5.09825 -3.50868 -3.50864 -3.50864 -0.80437 -0.80080 -0.80079 -0.80077 -0.67259 -0.67212 -0.67081 -0.67081 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97831 1.00699 1.09230 0.87578 1.79756 1.79601 1.80151 0.21070 0.21054 0.21000 0.69134 0.67671 0.74343 0.55501 0.47553 0.67098 0.74107 1.22731 0.97831 1.00699 1.09234 0.87568 1.79784 1.80133 1.79590 0.21067 0.21002 0.21055 0.69477 0.74123 0.67544 0.56489 0.66442 0.47187 0.74107 1.22731 0.97831 1.00699 1.09234 0.87556 1.79802 1.79564 1.80141 0.21064 0.21059 0.21001 0.69714 0.67214 0.74216 0.57049 0.46323 0.66762 0.74107 1.22731 0.97831 1.00699 1.09230 0.87568 1.79775 1.80159 1.79574 0.21067 0.20999 0.21058 0.69378 0.74433 0.67337 0.56082 0.67406 0.46685 0.74949 1.22064 0.89560 1.08494 0.82653 0.06328 1.97435 1.97451 1.97451 0.01029 0.00997 0.00997 0.44303 0.45153 0.45154 0.01430 0.00165 0.00159 1.17448 0.81391 0.72558 0.83747 0.82155 0.94298 0.80472 0.18269 0.13423 0.19644 1.17448 0.81391 0.72561 0.83714 0.82146 0.80369 0.94406 0.18760 0.19265 0.13298 1.17448 0.81391 0.72561 0.83714 0.81869 0.94648 0.80394 0.18557 0.13216 0.19546 1.17448 0.81391 0.72559 0.83745 0.81876 0.80498 0.94543 0.18079 0.19903 0.13337 1.17443 0.81407 0.75763 0.51778 0.86579 0.87350 0.86196 0.16756 -0.02908 0.18798 1.17443 0.81407 0.75761 0.51780 0.86243 0.86460 0.87427 0.16999 0.18765 -0.03108 1.17443 0.81407 0.75759 0.51791 0.86291 0.87534 0.86308 0.17397 -0.03536 0.18806 1.17443 0.81407 0.75761 0.51789 0.86621 0.86051 0.87456 0.17159 0.18838 -0.03340 1.17442 0.81421 0.75862 0.44837 0.84672 0.91868 0.84404 0.07187 0.15875 0.10108 1.17442 0.81421 0.75862 0.44835 0.84466 0.84511 0.91964 0.07774 0.09601 0.15799 1.17442 0.81421 0.75863 0.44834 0.84403 0.92118 0.84419 0.07678 0.15648 0.09846 1.17442 0.81421 0.75863 0.44835 0.84604 0.84317 0.92021 0.07102 0.10337 0.15728 1.17446 0.81417 0.75767 0.63932 0.90174 0.81353 0.87352 0.23850 0.09677 0.20782 1.17446 0.81417 0.75767 0.63934 0.89870 0.87641 0.81366 0.24095 0.20673 0.09554 1.17446 0.81417 0.75767 0.63934 0.89915 0.81436 0.87528 0.24040 0.09457 0.20821 1.17446 0.81417 0.75767 0.63933 0.90212 0.87247 0.81421 0.23802 0.20921 0.09582 0.51019 0.22286 0.51018 0.22301 0.51018 0.22319 0.51018 0.22303 0.51090 0.24209 0.51091 0.24210 0.51090 0.24210 0.51090 0.24209 0.50701 0.22662 0.50701 0.22664 0.50701 0.22665 0.50701 0.22664 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 S S S S Si C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.238926 0.239377 0.239329 0.238819 1.842274 -0.634063 -0.633573 -0.633449 -0.633809 -0.191632 -0.191758 -0.191991 -0.191860 -0.136752 -0.136769 -0.136723 -0.136707 -0.517505 -0.517618 -0.517623 -0.517494 0.266950 0.266809 0.266634 0.266786 0.247010 0.246996 0.247000 0.247014 0.266366 0.266347 0.266337 0.266354 0.00000 9.35909876e-05 5.17066323e-04 3.30670130e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0013 0.0084 0.0085 -152.1647 -144.0777 -144.0790 -0.1672 0.0112 -0.0020 -5.3909 2.6961 2.6948 -0.1672 0.0112 -0.0020 -0.2459 -2.3514 -0.0940 -46.8372 2.2287 -0.0023 46.7993 0.3893 1.9099 36.8721 -3925.6563 -3197.7246 -3197.7952 -9.9996 6.9947 0.4836 47.9492 1.1752 -47.9169 -1070.2908 -1070.0733 -1165.6076 0.1826 -1.8439 1.1519 0 -2497.261735 9.878E-9 6.699E-5 -4.0079913,2.0044548,2.0035366,-0.1243405,0.0083001,-0.0015044 C01 [X(C16H12S4Si1)] 0.0000936 0.0005171 0.0033067 @ -0.000057489 0.000019542 -0.000048692 0.000053729 0.000051139 0.000021743 -0.000043954 -0.000025657 0.000058394 0.000038755 -0.000067708 -0.000028061 0.000001377 0.000002233 -0.000003106 0.000188379 0.000039119 0.000206148 -0.000179199 -0.000212097 0.000035045 0.000171868 -0.000026276 -0.000209553 -0.000175034 0.000214442 -0.000027349 -0.000076187 -0.000022937 -0.000104009 0.000073372 0.000104924 -0.000020828 -0.000074653 0.000019642 0.000103371 0.000075820 -0.000106731 0.000020304 -0.000009575 -0.000051050 -0.000035303 0.000006419 0.000035879 -0.000050228 -0.000007419 0.000050133 0.000040309 0.000003612 -0.000046893 0.000046735 0.000031343 0.000043301 0.000039165 -0.000024656 -0.000045578 0.000039014 0.000015749 -0.000032056 -0.000052043 -0.000012989 0.000056120 -0.000030255 0.000003987 -0.000021392 -0.000007777 -0.000004085 0.000007274 -0.000021978 0.000000900 0.000021810 0.000008472 -0.000000904 -0.000008663 0.000021046 -0.000011067 -0.000012424 -0.000025043 0.000011688 0.000023664 -0.000012939 -0.000016269 0.000014320 0.000024522 0.000014949 -0.000026399 0.000013593 0.000019520 -0.000014773 0.000004802 -0.000016096 -0.000009324 -0.000016118 0.000012158 0.000020182 -0.000008970 -0.000014047 0.000006233 0.000019587 348.5166999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000298143 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12S4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.5166999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24791.inp" -scrdir="/scratch/" chk=000298143-Freq.chk nprocshared=4 mem=3GB #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 000298143 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 32 32 32 32 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 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| 0.000210 0.000070 0.048981 0.018279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.419686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.9032491083 274 612 274 93 93 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 33 33 33 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 0 348.5166999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715411 0.000000 4.322519 5.716754 0.000000 5.712675 4.323068 5.713992 0.000000 3.240858 3.240627 3.239953 3.240225 0.000000 1.816207 3.943587 3.794754 4.800039 1.890521 0.000000 4.799839 1.816164 3.943309 3.799955 1.890616 3.078304 0.000000 3.801909 4.799079 1.816260 3.939546 1.890681 3.104521 3.078318 0.000000 3.940021 3.797023 4.799267 1.816281 1.890588 3.079083 3.104516 3.079152 0.000000 2.635744 3.844536 4.654907 5.809560 2.963996 1.393305 3.447025 4.282768 4.155954 0.000000 5.806277 2.635753 3.842661 4.665974 2.964256 4.151407 1.393296 3.447960 4.286197 4.429923 0.000000 4.671066 5.803057 2.635780 3.836383 2.964977 4.287978 4.150633 1.393280 3.450705 5.564246 4.431208 0.000000 3.838719 4.659675 5.806473 2.635771 2.964657 3.449501 4.284231 4.155555 1.393290 4.439024 5.564022 4.441320 0.000000 2.637413 5.200372 5.505947 7.004338 4.224316 2.387475 4.886505 5.336912 5.255147 1.443318 5.818806 6.558530 5.252463 0.000000 7.001454 2.637455 5.199409 5.517393 4.224467 5.251542 2.387439 4.887137 5.339161 5.244596 1.443298 5.818992 6.555774 6.607069 0.000000 5.522703 6.998275 2.637436 5.193176 4.224888 5.340473 5.250198 2.387468 4.889862 6.554990 5.244408 1.443335 5.829828 7.440549 6.605934 0.000000 5.194524 5.511183 7.001324 2.637400 4.224699 4.888981 5.337998 5.254134 2.387489 5.828640 6.557254 5.253197 1.443350 6.616088 7.440295 6.615930 0.000000 1.791955 6.110630 5.449360 7.085271 4.429134 2.570620 5.547035 5.252581 5.272841 2.362602 6.520623 6.303111 5.082623 1.385714 7.502508 7.103485 6.421974 0.000000 7.084847 1.791989 6.111104 5.456727 4.429118 5.272366 2.570578 5.547003 5.251650 5.080623 2.362601 6.518873 6.295779 6.419441 1.385743 7.500029 7.097400 7.428204 0.000000 5.459945 7.083427 1.791989 6.106246 4.429007 5.251468 5.271057 2.570646 5.548702 6.293005 5.078870 2.362626 6.526998 7.094994 6.417493 1.385711 7.507521 6.824546 7.426425 0.000000 6.105960 5.453202 7.083930 1.791974 4.429039 5.548619 5.252473 5.271615 2.570680 6.528156 6.299934 5.081153 2.362633 7.509394 7.100806 6.420360 1.385686 7.429994 6.824673 7.428443 0.000000 3.693846 3.107851 4.985039 5.898677 3.198759 2.182114 3.037806 4.640315 4.438396 1.093377 3.920017 5.966616 4.887892 2.237084 4.485659 6.978866 6.201691 3.389429 4.194229 6.688886 6.750719 0.000000 5.893314 3.693842 3.103513 4.998396 3.199135 4.431413 2.182098 3.039606 4.646192 4.874994 1.093376 3.923918 5.970209 6.187389 2.237080 4.487406 6.985620 6.739319 3.389440 4.192301 6.699842 4.533452 0.000000 5.004968 5.888913 3.693917 3.095585 3.200566 4.649363 4.430938 2.182185 3.043713 5.972324 4.877595 1.093369 3.936803 6.989185 6.188402 2.236992 4.498849 6.705275 6.737310 3.389388 4.195564 6.371407 4.539600 0.000000 3.100619 4.990805 5.894386 3.693913 3.200053 3.041470 4.642962 4.438391 2.182187 3.931483 5.968258 4.891789 1.093373 4.495794 6.981827 6.204010 2.237020 4.197082 6.693597 6.749458 3.389399 4.548731 6.371227 4.556641 0.000000 3.693639 5.669875 6.380468 7.925687 5.179624 3.412663 5.587940 6.333303 6.215168 2.240899 6.440465 7.594221 6.188377 1.092694 7.053573 8.450123 7.507436 2.184374 6.770691 8.026251 8.411822 2.645551 6.869286 8.044813 5.418870 0.000000 7.921497 3.693680 5.668285 6.394172 5.179839 6.210226 3.412636 5.588916 6.336827 6.177992 2.240891 6.441553 7.592974 7.495131 1.092694 7.053028 8.452046 8.402202 2.184395 6.768581 8.034797 5.405956 2.645569 6.871641 8.038491 7.891765 0.000000 6.400709 7.917213 3.693674 5.661102 5.180416 6.338773 6.208589 3.412633 5.592207 7.592895 6.177943 2.240877 6.454367 8.453383 7.493748 1.092694 7.065269 8.038903 8.398868 2.184398 6.772251 8.035956 5.408505 2.645349 6.889957 9.479413 7.891204 0.000000 5.663186 6.386686 7.921626 3.693638 5.180151 5.590925 6.334926 6.213970 3.412652 6.452046 7.593611 6.189515 2.240885 7.064579 8.450852 7.507349 1.092694 6.773944 8.029888 8.409302 2.184371 6.885977 8.041703 5.423052 2.645374 7.906914 9.479067 7.908012 0.000000 2.510764 7.179182 6.244623 8.012292 5.455917 3.630612 6.632468 6.147299 6.197648 3.420222 7.587482 7.112270 5.867418 2.239127 8.572747 7.819263 7.133130 1.089041 8.498714 7.514013 8.227333 4.405037 7.764325 7.509904 4.901045 2.672907 9.455147 8.703419 7.363102 0.000000 8.012334 2.510786 7.180042 6.251359 5.455857 6.197864 3.630568 6.632313 6.145579 5.866834 3.420229 7.585204 7.103336 7.132073 2.239170 8.569789 7.811129 8.226622 1.089044 8.496870 7.512661 4.900148 4.405063 7.761453 7.496339 7.361628 2.672954 9.451068 8.691750 9.277213 0.000000 6.254271 8.011208 2.510824 7.175245 5.455644 6.145067 6.196415 3.630651 6.633951 7.099929 5.864352 3.420236 7.593376 7.807868 7.129477 2.239101 8.577517 7.511838 8.224690 1.089041 8.499013 7.490916 4.896851 4.404961 7.773765 8.687007 7.358516 2.672909 9.461987 8.124494 9.275297 0.000000 7.174529 6.248377 8.011220 2.510817 5.455727 6.634009 6.146945 6.196211 3.630685 7.595112 7.108474 5.865035 3.420238 8.579894 7.815787 7.130694 2.239071 8.500621 7.513625 8.225535 1.089039 7.775964 7.503698 4.897880 4.404966 9.465278 8.698221 7.360187 2.672868 9.278045 8.124833 9.276281 0.000000 C16H12S4Si 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 0 348.5166999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,20,21,6,7,8,9,1,2,3,4,5/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SSSSSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;s4s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2016809 0.1837075 0.1837011 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= 14535 NPrTT= 69850 LenC2= 12334 LenP2D= 36295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.23D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2496.59287607730 -2496.58060271177 0.012273365531 -2497.16825800945 -0.587655297676 -2497.12861374020 0.039644269247 -2497.23498325616 -0.106369515956 -2497.26036022582 -0.025376969660 -2497.26117084248 -0.000810616660 -2497.26119524415 -0.000024401676 -2497.26162347101 -0.000428226853 -2497.26162532554 -0.000001854534 -2497.26162409113 0.000001234411 -2497.26162598909 -0.000001897956 -2497.26162625893 -0.000000269843 -2497.26162626382 -0.000000004889 -2497.26162626494 -0.000000001122 -2497.26162626488 0.000000000059 -2497.26162626490 -0.000000000024 -2497.26162626 17 2.488936630944e+03 -1.044799740478e+04 3.188895898463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247576 IEndB= 247576 NGot= 402653184 MDV= 402497599 LenX= 402497599 LenY= 402422082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.13D+02 7.44D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.74D+02 2.30D+00. 99 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.59D+00 1.18D-01. 99 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.55D-03 4.87D-03. 88 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.75D-06 9.14D-05. 20 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.45D-10 8.27D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.34D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.858 -0.029 253.070 0.363 -0.008 253.039 453.312 -0.194 512.727 1.217 -0.035 512.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4730.100S 2018-04-20T22:45:25.000+02:00 -88.11774 -88.11773 -88.11770 -88.11770 -65.47865 -9.93209 -9.93209 -9.93206 -9.93206 -9.92295 -9.92293 -9.92292 -9.92289 -9.91331 -9.91330 -9.91328 -9.91327 -9.91308 -9.91307 -9.91305 -9.91304 -7.71911 -7.71910 -7.71908 -7.71907 -5.74104 -5.74103 -5.74100 -5.74099 -5.73596 -5.73596 -5.73593 -5.73592 -5.73106 -5.73105 -5.73102 -5.73101 -5.09825 -3.50868 -3.50865 -3.50865 -0.80436 -0.80079 -0.80078 -0.80076 -0.67259 -0.67212 -0.67081 -0.67081 -0.66938 -0.65232 -0.65232 -0.65088 -0.54874 -0.51003 -0.51003 -0.50771 -0.50104 -0.49208 -0.48643 -0.48643 -0.47014 -0.45359 -0.45253 -0.45253 -0.39940 -0.36774 -0.36774 -0.36389 -0.36043 -0.35831 -0.35090 -0.35090 -0.34942 -0.33641 -0.33506 -0.33274 -0.33273 -0.31528 -0.31317 -0.31317 -0.30404 -0.29935 -0.29935 -0.29754 -0.23144 -0.22852 -0.22645 -0.22645 -0.22072 -0.21366 -0.21115 -0.21115 -0.06511 -0.06052 -0.06051 -0.05557 -0.00094 -0.00094 0.00162 0.00491 0.01400 0.01511 0.01750 0.01751 0.03916 0.03918 0.04251 0.04272 0.08721 0.10583 0.10583 0.10848 0.12424 0.13103 0.13159 0.13160 0.13488 0.14237 0.14237 0.14651 0.16103 0.16703 0.19077 0.19077 0.21260 0.21428 0.21429 0.22258 0.23800 0.24916 0.25339 0.25340 0.26114 0.27730 0.28706 0.28706 0.29495 0.29524 0.29602 0.29602 0.29855 0.30922 0.31839 0.31840 0.33070 0.34287 0.35332 0.35340 0.35370 0.36398 0.36510 0.36514 0.36650 0.37139 0.38221 0.38608 0.38608 0.39216 0.39697 0.39703 0.39961 0.40952 0.42054 0.42056 0.43017 0.43129 0.45382 0.45385 0.46805 0.47414 0.50226 0.50227 0.51311 0.51756 0.52520 0.52522 0.53103 0.56133 0.57268 0.57270 0.57688 0.58061 0.59055 0.59588 0.59588 0.61136 0.61290 0.61292 0.61650 0.63894 0.66732 0.66780 0.66788 0.67157 0.67908 0.67909 0.73469 0.75810 0.75813 0.78856 0.81710 0.82685 0.82687 0.85099 0.85621 0.88243 0.88243 0.88628 0.89462 0.90653 0.92669 0.92670 0.94178 0.94704 0.97007 0.97009 1.01030 1.02398 1.02400 1.10884 1.13153 1.13423 1.13424 1.14012 1.23650 1.24163 1.24165 1.25051 1.36680 1.37786 1.38839 1.38844 5.04085 5.06387 5.06390 5.09399 5.09577 5.11874 5.12261 5.12748 5.12749 5.16203 5.16206 5.24315 5.24315 5.24897 5.27888 5.64032 7.38878 7.43511 7.43513 7.46487 22.36380 22.36381 22.37732 22.40062 22.49272 22.51208 22.51209 22.52459 22.61234 22.62134 22.62134 22.63372 22.72643 22.72861 22.72862 22.73281 142.99743 191.63828 191.69654 191.69656 191.72548 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 S S S S Si C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.238852 0.239295 0.239236 0.238738 1.843302 -0.634128 -0.633710 -0.633641 -0.633963 -0.191709 -0.191829 -0.192055 -0.191928 -0.136796 -0.136814 -0.136753 -0.136734 -0.517450 -0.517541 -0.517559 -0.517451 0.266940 0.266805 0.266637 0.266786 0.247027 0.247015 0.247016 0.247027 0.266361 0.266337 0.266332 0.266355 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 15 16 17 18 19 20 21 S S S S Si C C C C C C C C C C C C C C C C 0.238852 0.239295 0.239236 0.238738 1.843302 -0.634128 -0.633710 -0.633641 -0.633963 0.075231 0.074976 0.074582 0.074858 0.110231 0.110201 0.110263 0.110294 -0.251089 -0.251205 -0.251227 -0.251096 0.00000 -8.22180491e-05 1.53606512e-03 2.97602431e-03 2.39857857e+02 -2.88635051e-02 2.53069924e+02 3.63021867e-01 -8.13259891e-03 2.53039228e+02 -3.9604 -3.9455 -0.0026 -0.0021 -0.0009 4.5492 19.4301 23.8324 23.8363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0412 23.8308 23.8348 30.7630 41.1517 43.4552 52.0340 61.9785 62.0008 151.4634 159.4880 159.4942 212.0261 216.9692 221.1863 221.1901 245.0296 257.0431 437.6254 439.7135 439.7267 467.0177 502.0728 502.0794 510.3774 563.8855 569.2832 569.2874 578.6877 594.8097 600.6305 610.0106 610.0156 685.3004 685.7423 687.1663 687.1695 706.1930 706.1999 706.4289 706.8025 811.8083 815.9044 815.9067 816.9010 841.9231 842.9193 842.9433 843.6280 917.1254 917.3944 917.4209 917.7427 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