Gaussian 09 GINC-KIMIK2067 CBGUSER 000291295 EM64L-G09RevD.01 11-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 272.25019999999984 0 1 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2588.inp" -scrdir="/scratch/" chk=000291295.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 000291295 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 28 16 16 14 14 14 14 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 1 1 1 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 R38 1 1 1 1 2 3 4 4 5 5 5 6 6 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 4 12 13 14 10 11 7 8 10 11 15 7 9 9 10 21 11 22 23 24 25 26 27 28 29 30 31 16 17 18 32 19 33 20 34 20 35 36 1.822 1.8554 1.8531 1.8535 1.2021 1.1971 1.3648 1.5038 1.4361 1.4479 1.4497 1.253 1.5067 1.5659 1.5423 1.1126 1.5331 1.1125 1.1071 1.1042 1.098 1.1031 1.1023 1.1023 1.102 1.1045 1.1007 1.4056 1.4053 1.3962 1.0921 1.3965 1.0913 1.3986 1.0901 1.3982 1.0899 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 13 1 1 7 10 10 11 7 4 4 4 4 9 9 10 6 6 6 8 8 11 2 2 5 3 3 5 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 14 13 14 14 7 8 8 11 15 15 9 6 9 10 21 10 21 21 8 11 22 11 22 22 5 8 8 5 9 9 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 105.8181 108.5727 107.5385 111.0758 112.6442 110.9204 124.683 127.0219 108.2723 113.2053 123.5287 123.2497 110.656 115.9514 102.1671 112.2734 111.3796 105.3422 114.7691 110.5684 102.9255 111.1014 109.7113 106.4311 115.4787 110.9151 125.0673 127.0711 107.8052 124.4993 128.2486 107.2096 110.8626 109.0837 113.5324 107.1486 108.3764 107.5944 111.2935 111.5115 110.7675 107.6491 107.6608 107.7839 110.7879 110.5517 112.1068 107.8144 107.9654 107.4437 119.6295 119.6757 120.6947 119.1809 120.8981 119.9146 119.1728 120.883 119.9363 120.5737 119.4256 120.0007 120.5791 119.4356 119.9853 119.798 120.0857 120.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 8 1 1 1 7 7 7 11 11 15 15 10 10 15 15 10 10 11 11 9 7 7 7 4 4 4 10 10 10 21 21 21 4 4 9 9 21 21 6 6 8 8 22 22 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 6 9 10 21 9 10 21 2 8 2 8 3 9 3 9 16 17 16 17 4 8 11 22 6 11 22 6 11 22 6 11 22 2 5 2 5 2 5 3 5 3 5 3 5 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 165.9228 -16.0244 -74.7705 103.2823 45.3118 -136.6354 59.4921 177.2503 -62.7807 -58.1508 59.6075 179.5764 176.7216 -65.5201 54.4488 -63.0713 57.1527 177.1906 52.8838 173.1078 -66.8543 178.9733 -60.8027 59.2352 -175.116 -55.6567 64.2002 68.6786 -171.8621 -52.0052 -56.5336 62.9257 -177.2175 179.7858 1.4229 -179.9712 -67.5882 57.0267 -1.6574 110.7256 -124.6595 177.7944 0.3666 -3.6329 178.9394 -177.6283 0.1679 3.7943 -178.4095 -149.764 30.352 28.6674 -151.2166 -0.4427 -0.6709 -114.2265 122.7683 1.3575 118.2801 -118.1601 -116.1083 0.8143 124.3742 122.0339 -121.0434 2.5164 71.5129 -111.1258 -178.0886 -0.7272 -53.5488 123.8125 -71.5998 110.7129 177.0681 -0.6191 50.7101 -126.9772 -179.659 -0.5859 0.2238 179.2969 179.9175 -1.1081 0.0348 179.0091 -0.2887 179.7376 -179.371 0.6553 -0.2327 179.7802 -179.217 0.796 0.0949 -179.8927 -179.9315 0.0809 0.1698 -179.8426 -179.8432 0.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10828 LenP2D= 34401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00717 0.00737 0.01007 0.01113 0.01253 0.01351 0.01379 0.01387 0.01445 0.01722 0.02023 0.02031 0.02074 0.02083 0.02109 0.02111 0.02118 0.02124 0.02126 0.03097 0.03871 0.04442 0.04717 0.05309 0.05329 0.06017 0.06192 0.06260 0.06263 0.06273 0.06330 0.06565 0.06728 0.06881 0.08910 0.10971 0.13736 0.15064 0.15783 0.15941 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16023 0.16162 0.18197 0.20990 0.21726 0.22000 0.22130 0.22238 0.22341 0.22755 0.23730 0.24424 0.24539 0.24910 0.25016 0.25117 0.25317 0.26618 0.27597 0.28636 0.28987 0.32130 0.32406 0.32479 0.33123 0.33171 0.33230 0.33400 0.33424 0.33448 0.33529 0.33627 0.33917 0.34585 0.34712 0.34802 0.34837 0.35062 0.35933 0.38218 0.38965 0.41502 0.41714 0.45025 0.45809 0.45972 0.47428 0.48169 0.67231 0.95079 1.05137 RFO step: Lambda=-1.03936647D-06. 1 2 3 0.00161060 0.00000143 0.00000000 0.00000188 0.00000142 0.00000142 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 R38 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 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.48773 3.59382 3.59381 3.59138 2.36889 2.35325 2.63886 2.82567 2.68087 2.72605 2.73145 2.45582 2.94449 2.91439 2.92445 2.08104 2.88939 2.07866 2.08716 2.08938 2.08823 2.08654 2.08774 2.08982 2.08899 2.08605 2.08704 2.67656 2.67584 2.66540 2.06457 2.66684 2.06410 2.67190 2.06937 2.67121 2.06958 2.06979 1.82479 1.89574 1.83843 1.95698 1.98036 1.95661 2.09180 2.27027 1.91548 1.95629 2.17213 2.15449 1.88470 1.99850 1.78925 1.94410 1.94411 1.83393 2.02650 1.92045 1.82645 1.92279 1.87802 1.85014 2.05013 1.93227 2.20449 2.18726 1.89134 2.18702 2.21506 1.88108 1.92651 1.92284 1.94872 1.88095 1.90477 1.87816 1.92845 1.93158 1.93402 1.89365 1.88989 1.88487 1.93505 1.92405 1.93856 1.89176 1.88861 1.88424 2.08275 2.09569 2.10474 2.08397 2.09937 2.09979 2.08335 2.09913 2.10062 2.10271 2.08348 2.09700 2.10301 2.08340 2.09678 2.08857 2.09724 2.09737 2.83631 -0.43170 -1.35469 1.66049 0.74448 -2.52353 1.05628 3.13154 -1.06575 -0.99433 1.08093 -3.11636 3.05013 -1.15780 0.92810 -1.09601 1.00188 3.09240 0.91176 3.00965 -1.18301 -3.12021 -1.02232 1.06821 -3.07064 -0.97575 1.11201 1.22687 -2.96142 -0.87366 -1.01205 1.08285 -3.11257 3.13062 0.09171 3.12618 -1.20387 0.94753 -0.13187 1.82127 -2.31051 3.11618 -0.03996 -0.00133 3.12571 -3.02790 0.11983 0.08989 -3.04556 -2.48784 0.65158 0.68050 -2.46327 -0.00455 -0.07940 -2.06128 2.11384 0.12268 2.15542 -1.95806 -1.91118 0.12157 2.29127 2.24600 -2.00445 0.16526 1.14777 -1.97945 3.07246 -0.05476 -1.01707 2.13889 -1.31684 1.81848 2.99968 -0.14818 0.75837 -2.38949 -3.14042 -0.01008 0.00337 3.13370 -3.13604 -0.00914 0.00335 3.13024 -0.00658 3.13765 -3.13692 0.00732 -0.00693 3.13739 -3.13381 0.01051 0.00306 -3.13852 -3.14120 0.00041 0.00378 -3.13783 -3.14057 0.00101 0.00009 0.00001 0.00010 0.00009 0.00031 0.00031 0.00017 0.00013 0.00005 -0.00001 -0.00015 0.00007 0.00018 -0.00009 -0.00014 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00006 0.00003 0.00003 0.00005 0.00002 0.00003 0.00003 0.00002 0.00006 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00006 -0.00005 -0.00010 0.00006 0.00005 -0.00010 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00009 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 0.00006 0.00000 -0.00004 0.00003 -0.00007 -0.00001 0.00003 0.00007 0.00000 -0.00002 0.00008 0.00004 -0.00004 -0.00003 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00006 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00004 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 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0.00034 0.00003 0.00043 0.00039 0.00029 0.00027 0.00039 0.00021 0.00012 0.00011 -0.00034 0.00008 0.00075 -0.00076 -0.00057 -0.00001 -0.00016 0.00000 -0.00002 0.00008 0.00019 0.00010 0.00007 0.00016 0.00008 0.00010 0.00011 0.00006 0.00015 0.00002 -0.00007 -0.00005 -0.00003 -0.00001 0.00006 0.00005 0.00005 0.00001 0.00022 0.00025 -0.00041 -0.00003 0.00030 -0.00031 -0.00006 0.00022 -0.00016 -0.00046 0.00023 0.00021 -0.00052 0.00017 -0.00002 0.00054 -0.00082 0.00021 0.00016 0.00001 0.00037 -0.00009 0.00011 -0.00006 -0.00017 -0.00014 -0.00003 -0.00011 0.00013 0.00004 -0.00013 0.00009 -0.00041 0.00013 0.00002 0.00056 -0.00015 -0.00011 0.00053 0.00031 -0.00037 0.00004 -0.00044 -0.00009 0.00050 -0.00020 -0.00012 -0.00009 -0.00001 -0.00008 0.00023 0.00000 -0.00023 0.00004 0.00010 -0.00014 0.00011 0.00010 -0.00021 0.00021 -0.00029 0.00007 0.00014 -0.00025 0.00012 -0.00027 0.00010 0.00018 0.00039 0.00031 0.00060 0.00051 0.00014 0.00005 0.00216 0.00266 0.00262 0.00174 0.00225 0.00221 0.00194 0.00245 0.00241 0.00041 0.00102 0.00087 0.00081 0.00142 0.00127 0.00094 0.00154 0.00139 0.00116 0.00123 0.00092 0.00100 0.00107 0.00076 0.00105 0.00113 0.00081 0.00139 0.00144 -0.00115 -0.00071 -0.00089 -0.00123 -0.00078 -0.00096 -0.00024 -0.00091 0.00075 0.00008 0.00071 0.00094 -0.00026 -0.00003 -0.00107 -0.00090 0.00003 0.00021 -0.00094 0.00007 -0.00001 0.00015 0.00071 0.00074 0.00040 0.00003 0.00007 -0.00028 -0.00024 -0.00020 -0.00055 -0.00050 0.00017 -0.00017 0.00049 0.00016 0.00082 -0.00001 -0.00025 -0.00037 -0.00060 -0.00002 -0.00026 0.00026 0.00008 0.00008 -0.00010 -0.00024 -0.00006 -0.00006 0.00012 -0.00008 -0.00004 0.00010 0.00014 0.00005 0.00006 -0.00014 -0.00013 0.00007 0.00005 0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00005 3.48807 3.59385 3.59424 3.59177 2.36918 2.35352 2.63924 2.82588 2.68099 2.72616 2.73111 2.45590 2.94525 2.91364 2.92389 2.08103 2.88923 2.07866 2.08713 2.08946 2.08842 2.08664 2.08781 2.08998 2.08907 2.08615 2.08715 2.67662 2.67599 2.66542 2.06450 2.66679 2.06407 2.67189 2.06944 2.67127 2.06964 2.06980 1.82500 1.89600 1.83802 1.95695 1.98066 1.95630 2.09174 2.27048 1.91532 1.95583 2.17237 2.15470 1.88418 1.99868 1.78923 1.94464 1.94329 1.83414 2.02665 1.92047 1.82681 1.92269 1.87813 1.85009 2.04997 1.93213 2.20446 2.18715 1.89147 2.18706 2.21494 1.88117 1.92610 1.92296 1.94874 1.88151 1.90462 1.87805 1.92898 1.93190 1.93365 1.89370 1.88945 1.88478 1.93555 1.92385 1.93844 1.89166 1.88860 1.88416 2.08298 2.09569 2.10452 2.08400 2.09947 2.09966 2.08346 2.09922 2.10041 2.10292 2.08319 2.09707 2.10315 2.08314 2.09689 2.08829 2.09734 2.09755 2.83670 -0.43139 -1.35409 1.66099 0.74462 -2.52348 1.05844 3.13420 -1.06313 -0.99259 1.08318 -3.11415 3.05207 -1.15535 0.93050 -1.09560 1.00290 3.09327 0.91257 3.01107 -1.18174 -3.11927 -1.02078 1.06960 -3.06948 -0.97452 1.11294 1.22787 -2.96035 -0.87290 -1.01099 1.08397 -3.11176 3.13201 0.09315 3.12502 -1.20458 0.94665 -0.13310 1.82049 -2.31147 3.11595 -0.04087 -0.00057 3.12579 -3.02719 0.12077 0.08963 -3.04560 -2.48891 0.65068 0.68053 -2.46306 -0.00550 -0.07933 -2.06129 2.11398 0.12339 2.15617 -1.95766 -1.91114 0.12164 2.29100 2.24576 -2.00465 0.16471 1.14727 -1.97928 3.07228 -0.05427 -1.01691 2.13972 -1.31685 1.81824 2.99931 -0.14878 0.75834 -2.38975 -3.14016 -0.01001 0.00345 3.13360 -3.13628 -0.00921 0.00329 3.13036 -0.00667 3.13762 -3.13682 0.00746 -0.00688 3.13745 -3.13395 0.01039 0.00313 -3.13847 -3.14118 0.00041 0.00372 -3.13787 -3.14063 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000051 0.007023 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460388e-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 R38 1 1 1 1 2 3 4 4 5 5 5 6 6 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 4 12 13 14 10 11 7 8 10 11 15 7 9 9 10 21 11 22 23 24 25 26 27 28 29 30 31 16 17 18 32 19 33 20 34 20 35 36 1.8456 1.9018 1.9018 1.9005 1.2536 1.2453 1.3964 1.4953 1.4187 1.4426 1.4454 1.2996 1.5582 1.5422 1.5476 1.1012 1.529 1.1 1.1045 1.1057 1.105 1.1041 1.1048 1.1059 1.1054 1.1039 1.1044 1.4164 1.416 1.4105 1.0925 1.4112 1.0923 1.4139 1.0951 1.4135 1.0952 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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|-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 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 4 4 4 12 12 13 1 1 7 10 10 11 7 4 4 4 4 9 9 10 6 6 6 8 8 11 2 2 5 3 3 5 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 14 13 14 14 7 8 8 11 15 15 9 6 9 10 21 10 21 21 8 11 22 11 22 22 5 8 8 5 9 9 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 104.5526 108.6181 105.3343 112.1267 113.4661 112.1053 119.8514 130.0767 109.7492 112.0874 124.454 123.4434 107.9855 114.5058 102.5163 111.3886 111.3891 105.0763 116.1097 110.0338 104.6476 110.1676 107.6027 106.0054 117.464 110.711 126.3077 125.3207 108.3659 125.3072 126.9138 107.7779 110.3811 110.1703 111.6533 107.7705 109.1355 107.6106 110.4922 110.6716 110.8113 108.4983 108.2826 107.9949 110.8704 110.2398 111.0716 108.3897 108.2095 107.959 119.3327 120.0744 120.5928 119.4025 120.2849 120.3094 119.367 120.271 120.3566 120.4762 119.3744 120.1492 120.4937 119.3698 120.1364 119.6661 120.1632 120.1707 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 1 8 1 1 1 7 7 7 11 11 15 15 10 10 15 15 10 10 11 11 9 7 7 7 4 4 4 10 10 10 21 21 21 4 4 9 9 21 21 6 6 8 8 22 22 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 6 9 10 21 9 10 21 2 8 2 8 3 9 3 9 16 17 16 17 4 8 11 22 6 11 22 6 11 22 6 11 22 2 5 2 5 2 5 3 5 3 5 3 5 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 162.5086 -24.7346 -77.618 95.1388 42.6555 -144.5877 60.5205 179.424 -61.063 -56.9709 61.9326 -178.5545 174.7595 -66.337 53.1759 -62.7969 57.4034 177.1817 52.2401 172.4404 -67.7813 -178.7749 -58.5746 61.2037 -175.9348 -55.9062 63.7137 70.2947 -169.6767 -50.0568 -57.9859 62.0427 -178.3374 179.3711 5.2545 179.1167 -68.9768 54.2897 -7.5554 104.3511 -132.3824 178.5441 -2.2898 -0.076 179.0901 -173.486 6.8658 5.1504 -174.4979 -142.5425 37.3325 38.9899 -141.1351 -0.2609 -4.5495 -118.1028 121.114 7.029 123.4967 -112.1884 -109.5023 6.9654 131.2803 128.6861 -114.8463 9.4686 65.7623 -113.4142 176.0387 -3.1377 -58.2741 122.5495 -75.4495 104.1915 171.8689 -8.4901 43.4511 -136.9079 -179.9328 -0.5776 0.1929 179.548 -179.6816 -0.5239 0.1918 179.3495 -0.377 179.7744 -179.732 0.4194 -0.3972 179.7594 -179.5542 0.6024 0.1751 -179.8241 -179.9775 0.0233 0.2163 -179.7844 -179.9415 -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 = 0.0|-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 = 0.0001|-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 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 0 272.25019999999984 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611611 0.000000 6.222787 4.634240 0.000000 1.822037 3.171463 4.513151 0.000000 4.749632 2.343325 2.343714 3.418688 0.000000 3.948659 4.496722 3.155823 2.220169 3.396206 0.000000 2.830632 4.235256 4.170352 1.364782 3.780041 1.252954 0.000000 2.980040 2.461529 3.652814 1.503764 2.407452 2.403734 2.326127 0.000000 4.183677 3.644853 2.460871 2.388729 2.400114 1.506746 2.274226 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74953 1.22057 0.89609 1.08514 0.81903 0.19473 1.97469 1.97195 1.97831 0.01055 0.01215 0.00843 0.43269 0.39681 0.47903 0.09946 0.09416 0.11921 1.13243 0.85921 0.97238 0.83913 1.30775 1.08477 1.02543 0.41087 0.19029 0.35437 1.13245 0.85918 0.97818 0.83067 1.20039 1.20239 1.00729 0.29448 0.29860 0.33242 1.15947 0.83082 0.83103 0.82562 1.05476 0.99038 0.96485 0.37027 0.27904 0.25022 1.15928 0.83089 0.82644 0.76190 0.97883 0.98065 1.10451 0.14992 0.10614 0.44650 1.16008 0.82991 0.91647 0.82503 0.86765 1.04515 0.92163 0.12777 0.21748 0.15211 1.16012 0.82991 0.93024 0.76072 0.96345 0.83834 1.01895 0.19632 0.03280 0.23874 1.17432 0.81401 0.72604 0.64785 0.84461 0.87475 0.89197 0.08129 0.00464 0.18773 1.17434 0.81388 0.73159 0.68733 0.86966 0.88508 0.86598 0.07440 0.15529 0.15957 1.17452 0.81398 0.79669 0.23498 0.87150 0.88532 0.74091 0.09521 0.04785 0.13899 1.17452 0.81403 0.79743 0.22484 0.91612 0.83525 0.74831 0.05028 0.09932 0.13907 1.17409 0.81438 0.70212 0.84647 0.93254 0.92178 0.93522 0.25083 0.25352 0.24834 1.17410 0.81439 0.70399 0.83226 0.92167 0.92455 0.93950 0.23339 0.23755 0.25144 1.17410 0.81442 0.70483 0.82859 0.94323 0.92047 0.92155 0.25907 0.22643 0.23923 1.17435 0.81409 0.76336 0.29387 0.80148 0.90691 0.87837 -0.06903 -0.05550 0.01493 1.17434 0.81405 0.75407 0.54033 0.89947 0.91020 0.82518 0.06060 0.18330 0.18099 1.17434 0.81405 0.75345 0.53932 0.91907 0.87639 0.84060 0.09035 0.12578 0.21549 1.17438 0.81411 0.75563 0.52419 0.90473 0.87842 0.83962 0.08620 0.06687 0.18994 1.17438 0.81411 0.75557 0.52174 0.89503 0.89367 0.83457 0.01709 0.17665 0.14928 1.17439 0.81414 0.75672 0.52232 0.91689 0.87569 0.82813 0.15597 0.07171 0.12622 0.50736 0.20638 0.50408 0.20102 0.49624 0.20464 0.50179 0.25095 0.50533 0.25730 0.50167 0.23867 0.50193 0.24292 0.50234 0.26285 0.50232 0.26336 0.50029 0.23326 0.50351 0.25288 0.51069 0.20994 0.51129 0.21279 0.51774 0.24654 0.51812 0.24808 0.51887 0.24514 1.1755 -3.4749 2.1217 4.2378 -109.1287 -136.3880 -121.0790 -1.3636 7.0282 6.1484 13.0699 -14.1895 1.1196 -1.3636 7.0282 6.1484 -140.0725 -12.8288 9.6817 -43.5144 -45.3072 -14.2340 -39.3833 18.4253 19.1037 28.3549 -6153.7256 -1893.4410 -684.6201 63.6451 225.4222 69.6317 58.3392 112.5069 22.2385 -1344.3017 -1197.0270 -409.7554 11.0827 33.6366 11.1196 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 0 272.25019999999984 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605064 0.000000 6.350971 4.714820 0.000000 1.845626 3.123206 4.593558 0.000000 4.810164 2.385377 2.389186 3.419357 0.000000 3.986512 4.480613 3.212202 2.268110 3.360764 0.000000 2.814609 4.169165 4.288367 1.396423 3.761150 1.299565 0.000000 3.032439 2.491893 3.662380 1.495279 2.406450 2.453908 2.365792 0.000000 4.197613 3.667426 2.485107 2.369360 2.401194 1.558160 2.316728 1.542230 0.000000 3.627611 1.253563 3.561210 2.513683 1.418654 3.388135 3.339334 1.547555 2.452546 0.000000 5.168913 3.579811 1.245285 3.448679 1.442561 2.531495 3.382641 2.452893 1.528999 2.373313 0.000000 1.901766 3.536870 7.046451 2.964276 5.282987 5.197667 4.268440 3.416216 4.873518 3.888276 5.809397 0.000000 1.901765 3.636739 6.806622 3.043715 5.003575 4.824631 3.699706 4.073320 5.150656 3.991847 5.686200 3.155620 0.000000 1.900475 5.464932 7.444994 2.978807 6.338698 4.522377 3.289768 4.364457 5.163930 5.302965 6.376193 3.179146 3.154152 0.000000 5.916350 2.984190 2.966630 4.723234 1.445420 4.622198 5.021872 3.807690 3.793805 2.534165 2.543321 6.344479 5.731209 7.534866 0.000000 6.801903 4.251274 2.983672 5.538387 2.470058 4.968151 5.511603 4.806781 4.449867 3.720338 3.045185 7.497171 6.449733 8.272840 1.416377 0.000000 6.426761 2.987763 4.209145 5.503203 2.479030 5.816067 6.067831 4.516030 4.836301 3.055789 3.734976 6.508469 6.140794 8.200367 1.415995 2.460199 0.000000 7.990442 5.216437 4.230756 6.857769 3.758939 6.363492 6.868269 6.131486 5.848596 4.913112 4.420279 8.617357 7.431467 9.520268 2.440721 1.410470 2.829503 0.000000 7.672683 4.254719 5.165898 6.827996 3.765156 7.041110 7.317938 5.907633 6.146880 4.433560 4.919577 7.775817 7.161895 9.454925 2.440606 2.828930 1.411233 2.444517 0.000000 8.380440 5.224014 5.180688 7.421573 4.268388 7.280541 7.669989 6.600814 6.577922 5.206811 5.201869 8.745650 7.754687 10.060070 2.822991 2.451833 2.452391 1.413910 1.413544 0.000000 3.297492 2.832632 4.357492 2.156307 3.163474 3.312815 3.194782 1.101239 2.255231 2.185247 3.217806 3.091793 4.608709 4.563616 4.499092 5.631596 4.977193 6.906260 6.387846 7.234145 0.000000 4.904044 4.517910 2.769448 3.129450 3.251494 2.162049 3.036473 2.270061 1.099979 3.335039 2.176556 5.387370 6.082664 5.663701 4.585820 5.221729 5.565952 6.592011 6.868226 7.313614 2.539392 0.000000 2.509901 2.706939 6.667741 3.163262 4.701656 5.316991 4.549699 3.197434 4.736551 3.284298 5.430218 1.104475 3.347168 4.119070 5.629347 6.870573 5.618530 7.909757 6.855385 7.909111 2.851837 5.307064 0.000000 2.507837 4.329755 8.110394 3.939658 6.263038 6.193466 5.171150 4.504219 5.960023 4.858458 6.868937 1.105651 3.384686 3.450248 7.231334 8.378335 7.291192 9.431811 8.484247 9.484509 4.187597 6.484593 1.785424 0.000000 2.527592 4.136881 7.120133 3.187732 5.606214 5.234719 4.428760 3.478106 4.819911 4.266637 5.922802 1.105043 4.114816 3.368953 6.788557 7.965199 7.002790 9.151524 8.331515 9.319169 2.877977 5.112901 1.800319 1.784064 0.000000 2.511188 2.855595 6.480953 3.279502 4.441901 5.017504 4.078619 3.932845 5.077974 3.448660 5.361239 3.312027 1.104148 4.102724 4.981935 5.772735 5.224668 6.655561 6.184136 6.841966 4.476059 6.063940 3.127760 3.611968 4.332015 0.000000 2.514086 4.184446 6.636499 3.237254 5.078365 4.557348 3.463850 4.373578 5.164999 4.317611 5.626871 4.102551 1.104782 3.363410 5.755636 6.245413 6.354795 7.222725 7.311933 7.710292 5.097509 6.139273 4.325682 4.408856 4.963956 1.792691 0.000000 2.516771 4.479224 7.909241 4.007040 6.055778 5.859294 4.676763 5.063011 6.205941 4.988683 6.779809 3.443974 1.105885 3.387411 6.722486 7.451569 7.011766 8.357587 7.965198 8.594933 5.475474 7.099945 3.745157 3.308146 4.445162 1.791153 1.788410 0.000000 2.516091 6.100322 8.474092 3.955301 7.224252 5.595538 4.336862 5.313238 6.218057 6.118675 7.380333 3.493882 3.361789 1.105448 8.347271 9.103391 8.915661 10.292819 10.124815 10.763678 5.454042 6.740595 4.489614 3.408106 3.781652 4.373457 3.648972 3.223333 0.000000 2.506377 5.847785 7.255392 3.138382 6.383785 4.182291 2.970417 4.609943 5.130000 5.540536 6.291320 4.112252 3.384420 1.103890 7.551529 8.114589 8.367077 9.366131 9.581394 10.039154 5.015062 5.663664 4.945400 4.464925 4.336222 4.378406 3.222910 3.723276 1.791798 0.000000 2.518094 5.871398 7.546628 3.219505 6.629400 4.603766 3.531002 4.428228 5.142019 5.596742 6.507210 3.335999 4.108056 1.104415 7.929852 8.722716 8.607817 10.028052 9.926878 10.578013 4.428083 5.432871 4.334547 3.682814 3.151788 4.957177 4.378929 4.385764 1.790188 1.786092 0.000000 6.760192 4.727572 2.508739 5.366725 2.694119 4.398376 5.071139 4.777378 4.137888 3.984339 2.788148 7.671740 6.494363 8.040673 2.181851 1.092526 3.449758 2.176787 3.921443 3.442367 5.698215 4.881816 7.181508 8.591071 8.088206 5.978595 6.143887 7.536489 8.921990 7.754466 8.468010 0.000000 6.066510 2.473348 4.684180 5.296323 2.708465 5.958153 6.086673 4.243887 4.845944 2.807599 4.009151 5.853394 5.927145 7.899346 2.181151 3.449479 1.092276 3.921750 2.177772 3.442850 4.492989 5.517860 4.881662 6.598735 6.313967 4.993054 6.325543 6.734005 8.569847 8.206516 8.250488 4.351934 0.000000 8.765887 6.210859 4.714745 7.600690 4.636324 6.879238 7.445441 6.965273 6.530402 5.843262 5.095530 9.532938 8.141874 10.195257 3.431264 2.168836 3.924561 1.095066 3.438877 2.180278 7.799306 7.247603 8.879194 10.348462 10.072148 7.427433 7.810888 9.063266 10.974483 9.941499 10.726236 2.499014 5.016807 0.000000 8.245186 4.730123 6.153134 7.552697 4.645424 7.967274 8.171680 6.612333 7.000861 5.115889 5.853291 8.144850 7.699595 10.086150 3.431252 3.924099 2.169563 3.438952 1.095177 2.179903 6.969570 7.690575 7.151967 8.768865 8.714954 6.662801 7.956432 8.410695 10.692462 10.299441 10.557277 5.016612 2.500419 4.347215 0.000000 9.391127 6.222206 6.174873 8.490397 5.363669 8.341138 8.727037 7.690401 7.665769 6.279325 6.272135 9.738470 8.661212 11.078678 3.918274 3.443410 3.444041 2.180609 2.180359 1.095283 8.311165 8.388901 8.878172 10.433718 10.341900 7.722638 8.599698 9.449608 11.750232 11.047899 11.627703 4.346493 4.347186 2.514253 2.513853 0.000000 0.6013678 0.1925098 0.1661330 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10806 LenP2D= 34218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.29D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 232 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.11761963776 -1161.91067933717 0.206940300592 -1162.47067417524 -0.559994838072 -1162.57317147465 -0.102497299416 -1162.62356060750 -0.050389132846 -1162.63742265447 -0.013862046967 -1162.63957176580 -0.002149111336 -1162.63978475380 -0.000212987996 -1162.63980572507 -0.000020971268 -1162.63988762986 -0.000081904790 -1162.63988842910 -0.000000799243 -1162.63988671281 0.000001716288 -1162.63989047172 -0.000003758912 -1162.63989055003 -0.000000078306 -1162.63989055411 -0.000000004083 -1162.63989055442 -0.000000000311 -1162.63989055446 -0.000000000033 -1162.63989055450 -0.000000000040 -1162.63989055 18 1.158538028900e+03 -6.098596536519e+03 2.090543515968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 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. 4.62470846e-01 -1.36714205e+00 8.34751693e-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 14 8 8 7 7 7 7 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 1 1 1 1 -0.001186895 0.005397279 0.000012116 0.005125290 -0.076545188 0.008455674 -0.046872210 0.057337736 -0.014896157 -0.010125216 -0.009230897 0.022830931 0.002319616 -0.003290700 -0.004647185 -0.026871493 0.050345881 -0.000907014 0.038243552 -0.020843916 -0.034230456 -0.002987689 0.003378465 0.009815488 0.006191058 -0.012585361 0.015141387 -0.009668861 0.079584030 -0.005587833 0.045129856 -0.057649914 0.020779103 -0.005498404 -0.010835306 0.011081633 -0.008144723 -0.007467258 -0.012387521 0.012542973 0.008849650 -0.005209377 0.014434438 0.006509787 0.003120831 0.003353790 0.009294274 -0.006099141 0.005976358 -0.004830789 0.007855625 -0.006314645 0.004257991 -0.006257814 -0.002830707 -0.008306825 0.004266832 -0.009598147 -0.004077988 -0.002036415 -0.003327574 -0.001244264 -0.005964479 -0.001687407 -0.003529782 -0.006710555 0.002037902 0.000460742 0.000098228 0.001474086 -0.000976950 0.000675064 0.002218454 0.002274784 0.003201983 -0.001070804 -0.000833355 0.000164008 0.000288886 0.000771499 -0.001578093 0.001202562 -0.001965080 -0.000957233 0.001667207 -0.001577427 -0.000442016 0.000731247 0.000174993 -0.000293932 0.001145743 0.001034682 0.001964512 0.000018105 -0.001396122 0.000413550 -0.000588474 0.000925596 -0.000247798 -0.001940080 0.001698009 -0.002316576 -0.000843192 -0.003117305 0.001839080 -0.004544602 -0.001990977 -0.000946448 0.079584030 0.017587198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.65806596319 -1162.65821015864 -0.000144195458 -1162.65819752123 0.000012637417 -1162.65821189461 -0.000014373385 -1162.65829657134 -0.000084676726 -1162.65829765043 -0.000001079089 -1162.65829649427 0.000001156152 -1162.65829842263 -0.000001928361 -1162.65829870650 -0.000000283862 -1162.65829871609 -0.000000009593 -1162.65829871662 -0.000000000536 -1162.65829871677 -0.000000000145 -1162.65829871678 -0.000000000006 -1162.65829872 13 1.157574975167e+03 -6.065404430215e+03 2.074561818825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 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. (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 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 -65.475920 -18.783526 -18.780545 -14.086965 -14.085092 -14.048756 -14.041274 -10.040970 -10.039544 -9.980893 -9.967220 -9.965500 -9.920489 -9.919748 -9.918584 -9.918038 -9.917676 -9.884910 -9.881072 -9.878431 -5.095108 -3.508120 -3.504375 -3.504044 -1.010137 -0.994959 -0.986169 -0.903479 -0.817663 -0.795852 -0.762379 -0.691903 -0.690101 -0.659377 -0.644929 -0.624842 -0.620551 -0.604479 -0.591332 -0.553514 -0.551198 -0.521900 -0.502389 -0.476954 -0.459303 -0.449564 -0.435087 -0.426476 -0.421727 -0.402515 -0.401353 -0.398369 -0.388719 -0.382853 -0.379365 -0.374286 -0.370237 -0.366412 -0.359372 -0.352302 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si O O N N N N 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 H H H H 1.457454 -0.176621 -0.136060 -0.556470 -0.345044 -0.063287 0.030397 -0.247210 -0.417124 0.200055 0.200826 -1.079288 -1.032835 -1.031931 0.477162 -0.342535 -0.348838 -0.234087 -0.232087 -0.242184 0.286265 0.294897 0.299124 0.247251 0.237374 0.259658 0.255149 0.234808 0.234320 0.266450 0.243612 0.279378 0.275922 0.235716 0.233796 0.235986 0.00000 -14.04876 -14.04127 -10.04097 -10.03954 -9.98089 -9.96722 -9.96550 -9.92049 -9.91975 -9.91858 -9.91804 -9.91768 -9.88491 -9.88107 -9.87843 -5.09511 -3.50812 -3.50438 -3.50404 -1.01014 -0.99496 -0.98617 -0.90348 -0.81766 -0.79585 -0.76238 -0.69190 -0.69010 -0.65938 -0.64493 -0.62484 -0.62055 -0.60448 -0.59133 -0.55351 -0.55120 -0.52190 -0.50239 -0.47695 -0.45930 -0.44956 -0.43509 -0.42648 -0.42173 -0.40251 -0.40135 -0.39837 -0.38872 -0.38285 -0.37936 -0.37429 -0.37024 -0.36641 -0.35937 -0.35230 -0.35071 -0.34662 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-0.01691 -0.03153 0.01327 0.02424 0.00645 0.00806 -0.01549 0.01151 -0.00777 -0.01059 0.01874 0.01118 -0.02431 -0.00847 -0.00670 -0.00391 0.14937 0.15366 -0.24917 0.12203 0.46118 -0.20012 0.07350 -0.12271 -0.14522 -0.19476 0.21573 -0.49624 0.19541 -0.17027 0.56039 -0.38567 -0.26876 -0.17451 0.04164 0.16957 0.04070 -0.08444 0.10807 -0.05018 0.23572 0.14856 -0.35770 -0.66717 0.25801 0.29901 -0.01801 -0.40425 0.56160 0.32479 -0.20652 -0.12802 -0.39968 0.30319 -0.25278 -0.25264 -0.10066 0.05426 0.07552 0.36132 0.86087 0.35348 0.52919 -0.63975 1.24848 1.06172 1.39339 -0.49724 0.98524 -1.05728 -0.06544 0.28406 0.64893 0.15733 0.34266 0.50087 -0.02359 0.58245 0.19767 -0.28255 -0.26496 0.58403 -0.65314 -0.39537 -0.30052 0.15542 0.87288 -0.07809 -0.29689 0.25246 1.27063 0.48912 -0.90750 0.86836 1.92827 0.88360 -1.10195 1.68488 0.21179 -0.62289 -0.89406 -0.11234 -0.23358 -0.20125 0.03558 -0.66457 0.47300 0.24603 0.46253 0.17590 -0.53081 0.06486 0.06584 -0.17508 0.09304 0.21572 -1.06107 0.00936 -0.24317 -0.83563 0.60593 0.64809 -0.42327 0.35586 0.84474 -0.16537 -0.24591 0.26074 0.36776 -0.18674 1.00958 -1.25475 -0.13020 -0.18813 0.09253 -2.20004 -1.57545 0.59677 -0.78760 -0.13994 -2.20399 -0.89690 0.90042 -1.99718 1.18293 0.34990 -0.05100 0.21907 0.01212 0.01376 -0.00719 -0.01593 -0.06722 -0.01799 0.01101 0.08011 -0.10464 -0.00582 -0.00233 0.00272 -0.00224 -0.01261 0.00179 -0.04515 0.05267 0.00072 0.02526 -0.04262 -0.01319 -0.00606 0.00900 -0.00296 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00018 -0.00003 -0.00003 -0.00003 -0.00037 -0.00033 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00011 0.00006 -0.00003 0.00142 -0.00296 0.02478 0.03048 -0.06452 -0.01042 0.00226 0.00155 0.00998 0.00072 -0.07976 -0.00946 -0.01339 0.05272 0.04721 -0.00427 0.07448 -0.03213 -0.15760 -0.05118 -0.03580 -0.03126 0.00458 -0.03990 -0.03888 -0.01394 -0.00478 0.00863 -0.02449 0.00643 0.02392 0.00310 0.00390 0.04562 0.03141 0.02767 -0.02875 -0.19995 0.00254 0.00698 -0.00045 0.00238 -0.00229 -0.02298 -0.00284 -0.00605 -0.00378 -0.00112 0.00136 -0.00046 -0.00079 -0.00040 0.00163 0.00006 -0.00164 0.00046 0.00231 0.01163 0.00655 -0.01560 0.00679 0.04543 -0.02299 -0.00507 -0.01913 -0.02102 -0.04533 0.02055 -0.00926 -0.00636 0.01106 0.00288 -0.00829 -0.04135 -0.01625 0.05233 0.06167 -0.00866 -0.00423 -0.00066 0.00852 0.00857 -0.02096 0.04205 -0.11332 -0.00902 -0.00016 -0.01862 -0.00222 0.00261 -0.09915 -0.01144 0.00422 0.01834 0.01283 -0.02157 0.01227 -0.02547 -0.04348 0.03091 -0.02894 -0.04349 -0.00562 0.01180 0.03304 -0.00086 -0.00842 -0.02489 -0.09737 -0.11349 0.07379 -0.00746 -0.00177 0.00830 0.01462 0.03259 0.01077 0.03874 -0.03268 -0.00460 -0.00075 0.00063 0.01786 0.00385 -0.02594 -0.02645 -0.01870 0.03902 -0.01645 0.02913 0.00412 0.00079 0.00299 0.10618 0.06156 0.00393 0.10054 0.06990 0.07363 0.06587 0.02068 -0.04005 -0.01014 -0.01847 -0.04856 -0.00192 -0.00628 0.01658 -0.02479 0.00661 0.01230 -0.06050 0.01834 -0.07335 -0.06057 0.16151 0.00727 -0.03305 -0.05898 -0.09511 -0.05399 -0.02800 -0.00411 0.02696 0.03937 -0.04043 -0.04079 0.07527 0.04686 -0.05499 0.16049 -0.52691 0.86024 0.24570 0.18936 -0.08458 -0.04144 -0.02850 0.56459 -0.60558 -0.19069 -0.02177 -0.04704 0.14426 -0.57226 0.42864 0.03098 0.02444 0.03201 -0.00157 -0.00048 -0.00055 0.00069 0.02103 -0.00527 -0.00061 -0.01256 0.00001 0.00136 -0.00011 -0.00074 0.00020 0.00445 -0.00009 -0.00004 0.01288 0.00051 -0.00046 0.00075 0.00030 0.00036 0.00054 0.00014 0.00000 0.00005 0.00002 -0.00011 0.00072 -0.00018 -0.00013 0.00031 0.00027 0.00024 -0.00096 0.00016 -0.00017 -0.00016 0.00252 0.00244 0.00035 -0.00002 0.00002 -0.00001 0.00005 0.00006 0.00012 -0.00006 0.00120 -0.00133 0.00017 -0.00943 0.00159 -0.00342 -0.00036 0.00572 0.00081 0.00001 0.00008 -0.00114 -0.00026 0.01128 0.00155 0.00035 -0.00171 -0.00729 0.00295 0.04406 -0.01719 -0.08114 -0.02459 -0.01543 -0.01917 0.00188 -0.05580 -0.04142 -0.00910 -0.00308 0.00822 -0.02163 0.00501 0.01926 0.00288 0.00418 0.03295 0.02543 0.02474 -0.02679 -0.18833 0.00224 0.00826 0.00029 0.00352 -0.00222 -0.02483 -0.00108 -0.00705 -0.00526 -0.00064 0.00085 0.00803 -0.00677 -0.00261 0.00016 -0.00151 -0.01502 -0.00614 -0.05012 0.19359 0.17755 -0.23016 0.09585 0.44548 -0.23872 0.05517 -0.27086 -0.14346 -0.43605 0.21990 -0.35682 -0.19928 0.22098 0.16624 -0.57053 -0.22410 -0.20048 0.38116 0.47152 -0.02281 0.03578 0.00567 0.07137 0.04667 -0.18164 0.16263 -0.50210 -0.07236 0.03634 -0.21095 -0.03470 0.03621 -1.12505 -0.10993 0.12845 0.27576 0.00446 -0.38330 0.14206 -0.42183 -0.20734 0.03384 -0.56919 -0.92873 -0.48740 0.52182 1.05581 0.00181 -1.10612 -0.51736 0.09807 -1.28893 1.47431 0.06382 -0.08389 -0.31594 -0.56313 -0.00214 -0.28851 0.03311 -0.36689 -0.13125 0.05242 -0.00031 -0.14135 -0.01359 -0.08487 0.04940 -0.20575 -0.25425 -0.07658 0.13104 -0.48284 0.16876 -0.54207 1.63882 2.17080 -1.63444 1.04195 1.77624 0.77154 0.69435 0.00276 -0.25205 -0.04403 0.13949 -0.20669 -0.33785 -0.15447 -0.01025 -0.23388 0.11432 0.00117 -0.19841 -0.33646 0.41624 0.19260 -0.41326 0.48417 0.47165 0.29677 0.38881 0.01178 1.08719 0.16234 -0.08974 0.33184 0.10705 0.14732 -0.07713 -0.02812 0.31379 -0.55446 1.60159 -2.12963 -0.60942 -0.39454 0.36831 0.12817 0.02114 -1.81392 2.52412 0.78530 0.06972 0.02745 0.15937 1.75574 -1.53381 0.09713 -0.17804 -0.13200 0.00116 0.00763 -0.00646 -0.00360 -0.07939 0.00907 0.00239 0.14817 0.00027 -0.01851 -0.00151 0.00403 -0.00005 0.00622 -0.00097 -0.00091 -0.04803 0.01379 0.02530 -0.03653 -0.00880 -0.01058 -0.00560 -0.00061 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74955 1.22056 0.89635 1.08516 0.82141 0.23923 1.97321 1.97178 1.97700 0.01137 0.01221 0.00910 0.41592 0.39658 0.46766 0.10813 0.09571 0.12522 1.13253 0.85913 0.97583 0.86325 1.30147 1.04694 1.02623 0.42409 0.20971 0.36982 1.13255 0.85911 0.98170 0.85348 1.19918 1.16899 1.00111 0.31539 0.30169 0.35047 1.15952 0.83079 0.83309 0.83307 1.04794 0.98854 0.94894 0.36600 0.29611 0.24261 1.15926 0.83089 0.82694 0.75487 0.98738 0.98158 1.10320 0.13717 0.09150 0.44326 1.16029 0.82974 0.92904 0.86925 0.85706 1.00681 0.89534 0.14849 0.21254 0.16425 1.16028 0.82980 0.93820 0.79542 0.93795 0.82457 1.00130 0.19914 0.04238 0.24331 1.17430 0.81401 0.72910 0.63326 0.84255 0.87932 0.89929 0.07160 -0.00021 0.18840 1.17435 0.81389 0.73238 0.68593 0.86570 0.89312 0.85834 0.07668 0.15107 0.16073 1.17458 0.81401 0.79665 0.25226 0.86070 0.87602 0.73328 0.10761 0.04295 0.15366 1.17459 0.81405 0.79794 0.24457 0.90955 0.82516 0.73406 0.05706 0.09540 0.15463 1.17414 0.81442 0.70228 0.84545 0.92370 0.91674 0.92382 0.24659 0.24818 0.26145 1.17414 0.81442 0.70301 0.84015 0.92054 0.91799 0.92353 0.24010 0.23893 0.24918 1.17415 0.81445 0.70446 0.83319 0.92382 0.91704 0.92094 0.25924 0.23251 0.24091 1.17436 0.81412 0.76237 0.30501 0.79493 0.90338 0.88079 -0.07592 -0.04571 -0.00424 1.17438 0.81407 0.75562 0.54442 0.89459 0.89266 0.82999 0.07426 0.18816 0.16973 1.17437 0.81407 0.75471 0.54487 0.90476 0.86441 0.84916 0.09060 0.13333 0.21612 1.17441 0.81414 0.75587 0.53225 0.89222 0.86518 0.84838 0.07503 0.08110 0.18330 1.17441 0.81414 0.75580 0.53027 0.88513 0.88054 0.84033 0.03059 0.17827 0.13041 1.17442 0.81416 0.75679 0.53685 0.90885 0.86047 0.83175 0.15771 0.08237 0.11523 0.51077 0.19439 0.50834 0.19209 0.49954 0.21924 0.50152 0.25072 0.50284 0.26179 0.50040 0.22932 0.50145 0.24811 0.50151 0.26534 0.50170 0.26607 0.50047 0.22942 0.50242 0.25532 0.51195 0.21735 0.51220 0.22197 0.51505 0.25121 0.51525 0.25323 0.51528 0.25139 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 Si O O N N N N 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 H H H H 1.423867 -0.208995 -0.163651 -0.546607 -0.316050 -0.072826 0.027648 -0.231626 -0.412199 0.188285 0.192987 -1.056755 -1.021996 -1.020701 0.490907 -0.337869 -0.346406 -0.221881 -0.219905 -0.238595 0.294841 0.299574 0.281229 0.247764 0.235369 0.270272 0.250444 0.233151 0.232230 0.270109 0.242257 0.270700 0.265832 0.233742 0.231520 0.233333 0.00000 4.70990044e-01 -1.38144581e+00 7.44663160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1971 -3.5113 1.8927 4.1647 -107.0973 -138.0350 -120.0456 0.2739 7.8423 3.9156 14.6286 -16.3090 1.6804 0.2739 7.8423 3.9156 -137.9924 -5.5168 5.0109 -38.0108 -47.8776 -19.8865 -40.7072 19.0277 11.6554 30.5531 -6217.1926 -1883.5982 -729.5628 111.8069 211.0076 107.5323 12.4309 87.4790 -7.1238 -1355.4923 -1214.9284 -413.5169 -5.5399 28.7911 22.3367 0 -1162.6582987 8.754E-9 1.095E-4 10.876027,-12.1253631,1.2493361,0.2036363,5.8305755,2.911153 C01 [X(C13H16N4O2Si1)] 0.47099 -1.3814458 0.7446632 @ -0.000008772 -0.000035174 0.000187834 0.000000912 -0.000312864 -0.000040012 -0.000193234 0.000237598 -0.000026221 0.000177994 -0.000085942 0.000075961 -0.000256633 -0.000109607 -0.000133909 -0.000000434 0.000247547 -0.000166968 -0.000038254 0.000033436 -0.000101081 -0.000389881 0.000036393 -0.000030665 0.000096036 -0.000230113 0.000082529 0.000143216 0.000482293 0.000233029 0.000261687 -0.000235034 0.000065161 -0.000038980 -0.000130235 -0.000034465 -0.000069454 0.000081275 -0.000024439 0.000035205 -0.000035135 -0.000055843 0.000202455 0.000128433 0.000007971 -0.000008636 0.000016432 -0.000035052 -0.000037914 -0.000047954 0.000014807 0.000016446 -0.000047545 0.000064014 0.000046934 0.000048435 -0.000006632 -0.000077571 -0.000008763 -0.000033376 0.000054598 -0.000031897 -0.000029431 -0.000020257 -0.000011038 0.000009180 -0.000003028 0.000036980 -0.000038891 0.000094110 0.000032493 0.000007950 -0.000015863 0.000037780 0.000069075 -0.000019238 -0.000054528 -0.000029831 0.000016884 -0.000020231 -0.000043380 0.000013308 -0.000065681 0.000027814 0.000028774 0.000003255 -0.000036801 -0.000011013 0.000027981 -0.000014122 0.000016528 0.000000362 0.000030071 -0.000020335 -0.000009719 0.000000533 -0.000020853 -0.000007026 0.000003123 0.000010817 0.000030914 -0.000020782 0.000017183 -0.000009661 0.000027264 -0.000002738 0.000006538 -0.000004417 272.25019999999984 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291295 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16N4O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.25019999999984 0 1 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3196.inp" -scrdir="/scratch/" chk=000291295-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 000291295 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 28 16 16 14 14 14 14 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 1 1 1 1 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000453 0.000112 0.101488 0.025638 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.759654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.6093000882 240 556 240 76 76 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 36 36 36 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 0 272.25019999999984 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605065 0.000000 6.350971 4.714820 0.000000 1.845626 3.123206 4.593558 0.000000 4.810165 2.385377 2.389186 3.419358 0.000000 3.986513 4.480613 3.212201 2.268110 3.360765 0.000000 2.814609 4.169164 4.288367 1.396423 3.761150 1.299565 0.000000 3.032439 2.491893 3.662381 1.495279 2.406451 2.453909 2.365791 0.000000 4.197613 3.667426 2.485106 2.369360 2.401194 1.558160 2.316728 1.542231 0.000000 3.627612 1.253563 3.561210 2.513683 1.418654 3.388135 3.339334 1.547555 2.452546 0.000000 5.168914 3.579811 1.245284 3.448679 1.442561 2.531495 3.382641 2.452894 1.529000 2.373313 0.000000 1.901766 3.536870 7.046451 2.964276 5.282988 5.197668 4.268439 3.416216 4.873518 3.888276 5.809398 0.000000 1.901765 3.636740 6.806621 3.043716 5.003576 4.824631 3.699705 4.073320 5.150656 3.991847 5.686200 3.155620 0.000000 1.900475 5.464932 7.444993 2.978808 6.338699 4.522377 3.289768 4.364457 5.163931 5.302966 6.376194 3.179146 3.154152 0.000000 5.916350 2.984190 2.966630 4.723235 1.445420 4.622198 5.021872 3.807690 3.793805 2.534165 2.543321 6.344479 5.731208 7.534866 0.000000 6.801903 4.251274 2.983672 5.538387 2.470057 4.968151 5.511602 4.806781 4.449866 3.720338 3.045184 7.497171 6.449732 8.272839 1.416376 0.000000 6.426761 2.987762 4.209145 5.503203 2.479030 5.816067 6.067830 4.516030 4.836301 3.055789 3.734975 6.508469 6.140794 8.200368 1.415995 2.460199 0.000000 7.990443 5.216437 4.230757 6.857769 3.758939 6.363492 6.868269 6.131487 5.848596 4.913112 4.420279 8.617357 7.431467 9.520268 2.440721 1.410471 2.829504 0.000000 7.672684 4.254719 5.165898 6.827996 3.765156 7.041110 7.317938 5.907634 6.146881 4.433560 4.919577 7.775817 7.161895 9.454925 2.440607 2.828931 1.411234 2.444518 0.000000 8.380440 5.224014 5.180688 7.421572 4.268388 7.280540 7.669988 6.600814 6.577922 5.206811 5.201869 8.745650 7.754687 10.060070 2.822990 2.451833 2.452391 1.413910 1.413544 0.000000 3.297492 2.832633 4.357492 2.156307 3.163475 3.312816 3.194782 1.101239 2.255232 2.185247 3.217807 3.091793 4.608710 4.563617 4.499093 5.631597 4.977194 6.906261 6.387847 7.234145 0.000000 4.904044 4.517910 2.769448 3.129450 3.251494 2.162049 3.036472 2.270061 1.099979 3.335039 2.176556 5.387370 6.082664 5.663701 4.585820 5.221729 5.565952 6.592011 6.868226 7.313614 2.539392 0.000000 2.509900 2.706939 6.667741 3.163262 4.701657 5.316992 4.549699 3.197434 4.736552 3.284298 5.430219 1.104475 3.347168 4.119070 5.629347 6.870572 5.618530 7.909757 6.855385 7.909111 2.851837 5.307064 0.000000 2.507836 4.329755 8.110394 3.939658 6.263038 6.193466 5.171150 4.504219 5.960023 4.858458 6.868937 1.105651 3.384687 3.450248 7.231334 8.378335 7.291191 9.431811 8.484247 9.484508 4.187597 6.484592 1.785424 0.000000 2.527591 4.136881 7.120132 3.187731 5.606214 5.234719 4.428760 3.478105 4.819911 4.266637 5.922802 1.105043 4.114816 3.368953 6.788557 7.965198 7.002790 9.151524 8.331515 9.319168 2.877977 5.112901 1.800319 1.784064 0.000000 2.511188 2.855595 6.480953 3.279503 4.441902 5.017504 4.078618 3.932845 5.077974 3.448660 5.361239 3.312027 1.104147 4.102724 4.981935 5.772735 5.224668 6.655561 6.184136 6.841966 4.476059 6.063940 3.127759 3.611968 4.332015 0.000000 2.514087 4.184447 6.636499 3.237255 5.078366 4.557349 3.463850 4.373578 5.165000 4.317611 5.626871 4.102551 1.104782 3.363410 5.755636 6.245412 6.354795 7.222726 7.311934 7.710291 5.097510 6.139273 4.325682 4.408856 4.963956 1.792691 0.000000 2.516771 4.479225 7.909241 4.007040 6.055778 5.859295 4.676763 5.063011 6.205941 4.988683 6.779808 3.443974 1.105885 3.387411 6.722486 7.451568 7.011766 8.357587 7.965198 8.594932 5.475474 7.099945 3.745157 3.308146 4.445161 1.791153 1.788410 0.000000 2.516090 6.100322 8.474091 3.955301 7.224252 5.595538 4.336862 5.313237 6.218057 6.118675 7.380333 3.493882 3.361789 1.105447 8.347271 9.103390 8.915661 10.292819 10.124815 10.763678 5.454042 6.740595 4.489614 3.408106 3.781652 4.373457 3.648972 3.223334 0.000000 2.506378 5.847786 7.255392 3.138383 6.383785 4.182291 2.970417 4.609943 5.130000 5.540536 6.291321 4.112253 3.384420 1.103890 7.551529 8.114589 8.367077 9.366131 9.581394 10.039154 5.015063 5.663663 4.945401 4.464926 4.336223 4.378405 3.222910 3.723276 1.791798 0.000000 2.518094 5.871398 7.546628 3.219504 6.629401 4.603766 3.531002 4.428228 5.142020 5.596742 6.507210 3.335999 4.108057 1.104415 7.929852 8.722716 8.607817 10.028052 9.926878 10.578013 4.428083 5.432871 4.334547 3.682814 3.151788 4.957177 4.378930 4.385765 1.790188 1.786092 0.000000 6.760192 4.727571 2.508739 5.366725 2.694119 4.398375 5.071138 4.777378 4.137887 3.984339 2.788148 7.671740 6.494362 8.040672 2.181850 1.092525 3.449758 2.176787 3.921444 3.442366 5.698215 4.881817 7.181507 8.591071 8.088205 5.978595 6.143887 7.536488 8.921989 7.754466 8.468010 0.000000 6.066510 2.473347 4.684180 5.296323 2.708465 5.958152 6.086672 4.243887 4.845943 2.807598 4.009151 5.853393 5.927144 7.899345 2.181151 3.449479 1.092276 3.921750 2.177772 3.442850 4.492989 5.517859 4.881661 6.598734 6.313966 4.993054 6.325543 6.734004 8.569846 8.206515 8.250487 4.351934 0.000000 8.765887 6.210859 4.714745 7.600690 4.636324 6.879237 7.445440 6.965274 6.530402 5.843261 5.095529 9.532938 8.141873 10.195256 3.431264 2.168836 3.924561 1.095065 3.438877 2.180278 7.799307 7.247603 8.879193 10.348461 10.072148 7.427433 7.810888 9.063265 10.974483 9.941498 10.726236 2.499014 5.016806 0.000000 8.245187 4.730122 6.153135 7.552697 4.645423 7.967274 8.171680 6.612333 7.000861 5.115889 5.853291 8.144850 7.699595 10.086150 3.431252 3.924100 2.169563 3.438952 1.095176 2.179903 6.969570 7.690575 7.151967 8.768864 8.714954 6.662800 7.956432 8.410695 10.692462 10.299441 10.557277 5.016612 2.500419 4.347215 0.000000 9.391127 6.222205 6.174873 8.490397 5.363669 8.341137 8.727036 7.690401 7.665768 6.279324 6.272134 9.738469 8.661211 11.078678 3.918274 3.443410 3.444040 2.180609 2.180358 1.095283 8.311165 8.388900 8.878172 10.433717 10.341899 7.722637 8.599698 9.449607 11.750231 11.047899 11.627703 4.346492 4.347186 2.514253 2.513853 0.000000 C13H16N4O2Si 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 0 272.25019999999984 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,15,9,8,11,10,6,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.2,15.2,18.1,19.1/rA:36SiO1O1NNN2N2CCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s4;s6s8;s2s5s8;s3s5s9;s1;s1;s1;s5;s15;s15;s16;s17;s18s19;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6013678 0.1925098 0.1661330 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= 12246 NPrTT= 61892 LenC2= 10806 LenP2D= 34218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.29D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.13190732599 -1161.73254457724 0.399362748743 -1162.46129861866 -0.728754041415 -1162.60297618657 -0.141677567916 -1162.64016281053 -0.037186623952 -1162.65596813342 -0.015805322888 -1162.65783877524 -0.001870641821 -1162.65817059671 -0.000331821477 -1162.65824647812 -0.000075881406 -1162.65825573732 -0.000009259204 -1162.65826823733 -0.000012500007 -1162.65826981715 -0.000001579818 -1162.65826940305 0.000000414102 -1162.65827098435 -0.000001581305 -1162.65827114249 -0.000000158140 -1162.65827114790 -0.000000005412 -1162.65827114892 -0.000000001019 -1162.65827114906 -0.000000000135 -1162.65827114906 -0.000000000006 -1162.65827114906 -0.000000000001 -1162.65827115 20 1.157575094453e+03 -6.065404280003e+03 2.074561614313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 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= 790000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.40D+02 8.27D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.71D+02 1.91D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.32D-01 8.25D-02. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.83D-04 1.25D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.04D-07 2.87D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.18D-11 3.71D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.20D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.308 -4.777 192.248 12.374 14.528 144.543 400.612 26.689 432.561 31.155 61.462 268.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4183.800S 2018-04-11T10:25:05.000+02:00 -65.47592 -18.78352 -18.78055 -14.08698 -14.08509 -14.04877 -14.04128 -10.04097 -10.03954 -9.98090 -9.96722 -9.96550 -9.92048 -9.91974 -9.91858 -9.91803 -9.91767 -9.88491 -9.88107 -9.87842 -5.09511 -3.50812 -3.50438 -3.50405 -1.01014 -0.99496 -0.98617 -0.90348 -0.81767 -0.79585 -0.76238 -0.69190 -0.69010 -0.65938 -0.64493 -0.62484 -0.62055 -0.60448 -0.59133 -0.55351 -0.55120 -0.52190 -0.50239 -0.47695 -0.45931 -0.44956 -0.43509 -0.42648 -0.42173 -0.40252 -0.40135 -0.39837 -0.38872 -0.38285 -0.37937 -0.37429 -0.37024 -0.36642 -0.35937 -0.35230 -0.35071 -0.34662 -0.34118 -0.33952 -0.33040 -0.31968 -0.28916 -0.28530 -0.28303 -0.28150 -0.25668 -0.24359 -0.23582 -0.23413 -0.22573 -0.21085 -0.09543 -0.08268 -0.06648 -0.04776 -0.02571 0.03652 0.05033 0.05340 0.06373 0.07001 0.08039 0.08595 0.09196 0.09405 0.10080 0.11244 0.11719 0.12306 0.12920 0.13163 0.13398 0.13775 0.14667 0.15662 0.16114 0.16765 0.17054 0.17339 0.17698 0.18506 0.18975 0.19574 0.20210 0.20384 0.21748 0.21883 0.23045 0.23814 0.25097 0.25539 0.26196 0.26418 0.26856 0.27044 0.28107 0.28300 0.29019 0.29629 0.30943 0.31206 0.32268 0.32524 0.32917 0.33694 0.34201 0.34446 0.35467 0.35733 0.36310 0.36759 0.37570 0.38090 0.38465 0.39061 0.39369 0.40920 0.41627 0.42941 0.43006 0.43479 0.44123 0.44877 0.45729 0.47381 0.48254 0.48440 0.48877 0.49515 0.50379 0.52693 0.53467 0.54208 0.55181 0.56635 0.58142 0.60165 0.61320 0.62188 0.63330 0.64119 0.65066 0.68632 0.68872 0.69278 0.71257 0.71761 0.74751 0.76236 0.77738 0.79957 0.83332 0.83479 0.84638 0.86680 0.88079 0.89455 0.90213 0.91797 0.92451 0.93801 0.95479 0.97320 0.98422 0.98841 0.99690 1.02995 1.03462 1.04080 1.06791 1.07413 1.08783 1.10875 1.11593 1.11772 1.12698 1.15427 1.16184 1.17524 1.18135 1.23934 1.25975 1.29007 1.30834 1.36498 1.39200 1.46981 1.49896 1.51921 1.66047 1.70841 4.99095 5.01098 5.05125 5.57205 22.27624 22.37563 22.44147 22.53004 22.54604 22.55108 22.59054 22.60398 22.60634 22.62003 22.64290 22.66538 22.75902 31.29097 31.45903 31.49575 31.52387 41.51852 41.53722 142.91952 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 Si O O N N N N 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 H H H H 1.424112 -0.209026 -0.163630 -0.546681 -0.316074 -0.072828 0.027660 -0.231799 -0.412170 0.188392 0.192970 -1.056788 -1.022049 -1.020691 0.490958 -0.337866 -0.346434 -0.221851 -0.219935 -0.238591 0.294892 0.299553 0.281216 0.247764 0.235369 0.270248 0.250422 0.233142 0.232232 0.270101 0.242254 0.270719 0.265828 0.233725 0.231532 0.233325 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 Si O O N N N N C C C C C C C C C C C C C 1.424112 -0.209026 -0.163630 -0.546681 -0.316074 -0.072828 0.027660 0.063093 -0.112617 0.188392 0.192970 -0.292440 -0.268236 -0.276103 0.490958 -0.067147 -0.080606 0.011874 0.011596 -0.005266 0.00000 -4.99939443e-01 -1.35682727e+00 -7.70347292e-01 2.49308227e+02 -4.77673806e+00 1.92247875e+02 1.23741104e+01 1.45282521e+01 1.44543062e+02 -14.6170 -10.7234 -2.1977 -0.0020 -0.0015 -0.0007 26.5199 30.6122 45.6404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3002 30.3113 45.5417 55.3565 71.6392 103.1359 108.2936 123.3779 148.9422 157.2345 159.0771 172.9631 187.6414 191.2974 198.4221 222.0850 272.3755 276.9944 287.1171 318.0326 359.6887 391.9802 404.1657 426.1428 492.7123 523.7605 565.2824 587.9442 598.3459 611.2394 614.9498 648.9576 691.1202 706.4230 713.2690 718.8033 732.3697 755.1455 765.5103 782.3739 816.9586 822.3293 838.0148 848.2963 879.1054 912.8579 916.9335 919.4399 921.2460 933.8051 972.0540 982.4571 983.5675 990.6586 995.5199 1016.7145 1030.1627 1082.2955 1092.5711 1134.4870 1158.7657 1176.5456 1188.9191 1197.3442 1235.0187 1240.2021 1265.9587 1302.1560 1303.1078 1315.4386 1325.1396 1331.4621 1360.3536 1384.7320 1437.2180 1444.4659 1446.3532 1448.3798 1452.1711 1456.9865 1468.3642 1485.7679 1595.2680 1609.7981 1629.7906 1697.3700 2984.8108 2986.7277 2990.1905 3062.2530 3085.4629 3088.6556 3091.8963 3092.9468 3097.2946 3101.9730 3102.7613 3134.5331 3147.7684 3163.8986 3184.6673 3189.0811 4.6196 3.4836 4.3685 6.4946 6.8063 4.5959 3.1950 1.1090 3.3808 5.5545 1.0816 1.1764 2.4745 2.6674 3.6066 3.5218 5.3255 4.8091 8.1016 7.5668 6.3911 6.4003 2.8318 9.3913 4.3495 4.9848 8.5179 8.0737 6.6974 5.6592 5.8680 6.5478 2.0678 2.9490 2.9577 4.6195 7.5421 1.1738 2.1929 4.2257 1.4406 1.3713 1.2857 5.9540 4.3290 2.0898 1.4630 1.6297 1.6460 2.4277 1.3953 2.8130 3.6342 5.9074 1.3399 4.4133 2.1629 4.6920 1.7973 4.8657 4.4483 1.0509 1.4010 1.1508 2.1011 1.4475 1.4445 1.2047 1.2051 1.2120 4.4459 1.3905 7.3075 9.2514 1.0521 2.2930 1.0512 1.0532 1.0492 1.0494 1.0478 2.2729 6.3958 5.9369 12.0456 12.5906 1.0345 1.0345 1.0345 1.0870 1.0973 1.0978 1.0882 1.0980 1.0994 1.0991 1.0985 1.0857 1.0906 1.0966 1.0952 1.0974 0.0019 0.0019 0.0053 0.0117 0.0206 0.0288 0.0221 0.0099 0.0442 0.0809 0.0161 0.0207 0.0513 0.0575 0.0837 0.1023 0.2328 0.2174 0.3935 0.4509 0.4872 0.5794 0.2725 1.0048 0.6221 0.8057 1.6037 1.6444 1.4127 1.2457 1.3074 1.6247 0.5819 0.8671 0.8866 1.4063 2.3834 0.3944 0.7571 1.5240 0.5665 0.5463 0.5320 2.5244 1.9711 1.0260 0.7247 0.8117 0.8231 1.2473 0.7768 1.5997 2.0714 3.4158 0.7824 2.6879 1.3524 3.2382 1.2641 3.6897 3.5191 0.8571 1.1668 0.9721 1.8882 1.3117 1.3640 1.2035 1.2057 1.2356 4.5997 1.4524 7.9675 10.4518 1.2804 2.8189 1.2957 1.3018 1.3036 1.3125 1.3311 2.9562 9.5898 9.0647 18.8514 21.3722 5.4303 5.4370 5.4498 6.0054 6.1549 6.1702 6.1291 6.1886 6.2140 6.2312 6.2309 6.2849 6.3668 6.4674 6.5443 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