Gaussian 09 GINC-KIMIK2065 CBGUSER 000144855 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.33419999999984 0 1 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19850.inp" -scrdir="/scratch/" chk=000144855.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144855 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 28 28 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 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 3 9 10 11 4 12 13 14 5 6 7 8 7 15 8 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 1.7673 1.833 1.8329 1.8328 1.7637 1.833 1.8328 1.8328 1.4472 1.4469 1.4327 1.4327 1.367 1.5235 1.3671 1.5232 1.5207 1.5207 1.0982 1.0942 1.0928 1.094 1.0933 1.095 1.0931 1.0943 1.0975 1.0947 1.0962 1.0933 1.0932 1.0969 1.0944 1.0934 1.0953 1.0941 1.0942 1.0918 1.091 1.0923 1.0937 1.0899 1.094 1.0954 1.0883 1.0935 1.0909 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 9 9 10 4 4 4 12 12 13 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 5 5 5 37 37 38 6 6 6 40 40 41 7 7 7 43 43 44 8 8 8 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 7 8 8 7 15 15 8 16 16 5 17 17 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.2523 105.1372 105.2508 113.3766 113.3557 113.3851 105.2486 105.1347 105.2524 113.3808 113.3525 113.388 122.102 122.2906 115.5272 122.0393 122.0814 115.6236 120.7885 118.3216 120.8898 120.7891 118.3089 120.9019 120.6757 117.7699 121.5199 120.6816 117.8171 121.4716 107.5568 113.7291 115.5329 104.3 103.5288 110.9534 112.2543 113.0066 110.6647 106.8608 106.8684 106.8255 114.712 113.5076 108.3241 110.2235 104.2031 104.9494 113.0438 109.634 113.4345 106.1084 108.6704 105.4244 114.1519 108.8309 113.536 104.7169 109.4349 105.4258 112.9141 110.508 112.6385 106.331 107.1231 106.9405 111.4114 111.9707 113.5889 104.0723 101.3433 113.52 111.4688 111.7404 113.9344 104.6172 112.461 101.8371 111.0868 110.5375 114.6274 107.8269 109.9376 102.3109 111.5987 114.3468 110.2409 110.7578 107.3841 101.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 10 10 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 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 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 3 7 7 7 3 3 16 16 3 3 3 8 8 8 4 4 4 5 5 5 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 15 15 15 15 15 15 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 8 7 8 7 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 15 7 15 8 16 8 16 5 17 5 17 6 18 6 18 4 17 4 17 37 38 39 37 38 39 4 18 4 18 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 -29.9985 153.4043 89.9886 -86.6087 -150.0154 33.3874 -152.8187 -37.8536 92.1539 92.8046 -152.2303 -22.2228 -38.3165 76.6487 -153.3439 -59.9257 61.0199 -179.2284 54.5199 175.4654 -64.7828 -174.3736 -53.4281 66.3237 -92.7576 35.2049 151.334 152.7392 -79.2983 36.8308 21.6224 149.5849 -94.286 29.9981 -143.9374 149.9871 -23.9485 -90.014 96.0505 34.4276 152.5841 -89.8733 -79.946 38.2105 155.7531 148.9279 -92.9156 24.627 90.5206 -152.923 -35.8535 -155.0378 -38.4814 78.5882 -23.9292 92.6272 -150.3033 83.2202 -157.8301 -38.2882 -31.2779 87.6719 -152.7862 -162.4004 -43.4507 76.0912 167.6212 -12.3252 -15.5663 164.4873 -167.5883 12.3174 15.6058 -164.4885 -151.8218 30.2836 22.4806 -155.414 151.8579 -30.0956 -22.4419 155.6046 -3.5431 174.2715 176.4019 -5.7835 -151.4904 92.4172 -37.8024 28.5633 -87.5291 142.2513 3.4632 -174.511 -176.4401 5.5857 -91.9882 151.3472 36.6004 87.9174 -28.7472 -143.4939 -106.6004 133.7402 18.7662 75.5238 -44.1356 -159.1096 106.8982 -19.7956 -133.8615 -75.0717 158.2345 44.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 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 48 48 48 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= 15576 NPrTT= 74386 LenC2= 14239 LenP2D= 43693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00068 0.00117 0.00289 0.00417 0.00481 0.00774 0.01066 0.01336 0.01388 0.01573 0.01637 0.01655 0.01656 0.01668 0.01753 0.01881 0.02143 0.02208 0.02370 0.02943 0.04877 0.05216 0.05666 0.05917 0.06187 0.06248 0.06264 0.06331 0.06372 0.06382 0.06393 0.06512 0.06525 0.06525 0.06546 0.06679 0.06726 0.06768 0.06859 0.06878 0.06887 0.06904 0.07081 0.07120 0.07140 0.07194 0.11606 0.14320 0.14908 0.15224 0.15551 0.15715 0.15881 0.15891 0.15911 0.15960 0.15983 0.15987 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16010 0.16019 0.16028 0.16043 0.16075 0.16090 0.16121 0.16158 0.16282 0.16501 0.21032 0.21318 0.22723 0.23639 0.23678 0.23687 0.23700 0.23775 0.24220 0.24644 0.25337 0.25741 0.27701 0.28894 0.29708 0.30092 0.30284 0.30446 0.30700 0.33088 0.33831 0.33961 0.33996 0.34015 0.34088 0.34154 0.34197 0.34214 0.34259 0.34284 0.34310 0.34319 0.34335 0.34343 0.34371 0.34390 0.34402 0.34418 0.34441 0.34466 0.34480 0.34494 0.34543 0.34663 0.34725 0.34776 0.34833 0.34936 0.35017 0.35222 0.35811 0.38780 0.39194 0.43076 0.48200 0.51996 0.63706 RFO step: Lambda=-9.26242134D-08. 1 2 3 0.00185556 0.00000162 0.00000000 0.00000132 0.00000041 0.00000041 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.43509 3.61599 3.61783 3.61622 3.43438 3.61601 3.61695 3.61793 2.74423 2.74426 2.74419 2.74388 2.59295 2.86310 2.59304 2.86293 2.86332 2.86314 2.09086 2.08836 2.08657 2.08900 2.08884 2.09112 2.08675 2.08847 2.09073 2.08856 2.09079 2.08659 2.08684 2.09071 2.08840 2.08877 2.09119 2.08917 2.08324 2.09186 2.09340 2.09209 2.08323 2.09335 2.09210 2.08318 2.09335 2.09155 2.09341 2.08320 1.89808 1.94370 1.89396 1.91451 1.89600 1.91679 1.89289 1.89696 1.94568 1.89571 1.91817 1.91358 2.13901 2.13637 1.98262 2.13616 2.14129 1.98296 2.03880 2.02993 2.20536 2.03879 2.03052 2.20512 2.03879 2.03073 2.20494 2.03881 2.02997 2.20525 1.91444 1.92802 1.96792 1.88862 1.87893 1.88358 1.93466 1.93555 1.93845 1.88056 1.88622 1.88630 1.96759 1.92495 1.91673 1.88400 1.87930 1.88902 1.92315 1.91782 1.96824 1.88910 1.88319 1.88010 1.96740 1.91422 1.92884 1.87842 1.88441 1.88819 1.93823 1.93746 1.93307 1.88579 1.88099 1.88621 1.96023 1.94661 1.92922 1.87179 1.88949 1.86246 1.94638 1.95976 1.92988 1.87151 1.86267 1.88961 1.94677 1.95946 1.93005 1.87144 1.86243 1.88967 1.94620 1.92907 1.96020 1.86325 1.87180 1.88935 -0.40603 2.48090 1.70572 -1.69053 -2.46559 0.42134 -2.94299 -0.86259 1.24652 1.21061 -2.99218 -0.88307 -0.88472 1.19567 -2.97840 -1.05071 1.03743 3.13530 1.05141 3.13955 -1.04577 3.13402 -1.06103 1.03684 -1.26430 0.84295 2.92337 2.95800 -1.21793 0.86249 0.86409 2.97134 -1.23142 0.45320 -2.44608 2.51118 -0.38810 -1.66091 1.72299 0.89301 2.97309 -1.21238 -1.16576 0.91432 3.01203 3.02400 -1.17910 0.91861 1.33474 -2.85591 -0.77567 -2.89226 -0.79972 1.28052 -0.79598 1.29655 -2.90639 1.05483 -3.13000 -1.03456 -1.04448 1.05388 -3.13387 -3.12700 -1.02865 1.06680 2.21870 -1.05807 -0.68867 2.31776 -2.21971 1.05459 0.68805 -2.32083 -2.23197 1.04206 0.68739 -2.32177 2.23061 -1.04665 -0.68801 2.31792 0.00098 2.99516 -2.99004 0.00414 3.10246 1.00062 -1.06844 -0.18903 -2.29087 1.92325 0.00020 -2.99029 2.99403 0.00355 -1.00568 -3.10667 1.06393 2.28306 0.18206 -1.93051 -1.00816 -3.10912 1.06150 2.28025 0.17929 -1.93327 1.00658 -1.06311 3.10811 -2.28545 1.92805 -0.18392 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 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0.00002 -0.00001 0.00066 0.00101 0.00082 0.00053 0.00088 0.00069 0.00054 0.00089 0.00070 -0.00081 -0.00043 -0.00074 -0.00037 -0.00073 -0.00035 0.00015 -0.00001 -0.00035 -0.00002 -0.00018 -0.00053 -0.00020 -0.00035 -0.00070 0.00035 0.00025 0.00016 0.00086 0.00076 0.00067 0.00081 0.00072 0.00062 0.00186 0.00212 0.00245 0.00160 0.00185 0.00219 0.00170 0.00196 0.00229 0.00010 0.00008 0.00017 0.00015 0.00012 0.00011 0.00000 -0.00001 0.00047 0.00022 0.00012 -0.00014 -0.00026 -0.00017 0.00005 0.00014 -0.00022 0.00004 -0.00020 0.00006 -0.00062 -0.00042 -0.00048 -0.00064 -0.00044 -0.00050 -0.00009 -0.00017 -0.00006 -0.00015 -0.00127 -0.00135 -0.00127 -0.00130 -0.00139 -0.00131 -0.00184 -0.00188 -0.00184 -0.00212 -0.00216 -0.00211 0.00055 0.00049 0.00049 0.00063 0.00057 0.00057 0.00004 0.00000 -0.00005 -0.00002 0.00015 0.00000 0.00002 -0.00009 -0.00001 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 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0.00050 0.00053 0.00035 0.00045 0.00048 0.00031 0.00047 0.00051 0.00033 0.00023 0.00028 0.00016 0.00016 0.00020 0.00009 0.00014 0.00019 0.00007 0.00010 0.00009 0.00005 0.00028 0.00027 0.00022 0.00017 0.00016 0.00011 -0.00094 -0.00063 -0.00102 -0.00070 -0.00091 -0.00060 -0.00063 -0.00063 -0.00060 -0.00046 -0.00047 -0.00043 -0.00065 -0.00065 -0.00062 0.00060 0.00077 0.00079 0.00054 0.00071 0.00074 0.00060 0.00077 0.00080 0.00141 0.00132 0.00130 0.00141 0.00132 0.00130 0.00133 0.00124 0.00123 0.00003 0.00034 0.00015 0.00046 0.00013 0.00034 -0.00001 0.00020 0.00020 0.00013 -0.00011 -0.00018 -0.00002 0.00000 0.00026 0.00029 -0.00008 0.00001 -0.00043 -0.00034 -0.00039 -0.00037 -0.00035 -0.00004 -0.00002 -0.00001 -0.00019 -0.00022 -0.00044 -0.00047 0.00030 0.00026 0.00026 0.00054 0.00050 0.00050 0.00042 0.00041 0.00039 0.00033 0.00032 0.00030 -0.00090 -0.00088 -0.00099 -0.00086 -0.00085 -0.00096 0.00014 -0.00001 -0.00002 0.00000 0.00008 0.00002 0.00003 0.00008 0.00007 -0.00003 -0.00001 0.00014 -0.00002 -0.00006 0.00001 0.00006 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00018 0.00035 0.00030 -0.00034 -0.00008 0.00054 -0.00016 -0.00052 -0.00019 -0.00011 0.00044 -0.00023 0.00020 -0.00002 0.00022 -0.00031 -0.00004 0.00002 0.00007 -0.00006 0.00011 -0.00007 -0.00007 0.00012 -0.00008 0.00000 0.00001 -0.00009 0.00010 0.00001 -0.00016 0.00015 -0.00007 -0.00001 0.00007 0.00016 -0.00020 0.00001 0.00008 -0.00003 -0.00002 0.00025 0.00015 -0.00028 0.00005 -0.00006 -0.00012 0.00034 -0.00039 0.00014 -0.00010 0.00011 -0.00011 0.00010 0.00005 -0.00017 -0.00002 0.00004 0.00001 -0.00039 0.00049 -0.00022 0.00008 -0.00007 0.00012 -0.00007 -0.00010 0.00014 -0.00008 0.00010 0.00002 0.00013 0.00003 -0.00020 0.00001 0.00000 0.00003 0.00002 0.00004 -0.00014 0.00001 0.00004 0.00004 -0.00007 0.00004 -0.00001 0.00005 -0.00007 0.00007 -0.00136 -0.00160 -0.00113 -0.00138 -0.00112 -0.00136 0.00035 0.00017 0.00025 0.00042 0.00024 0.00032 0.00055 0.00037 0.00045 0.00040 0.00048 0.00033 0.00041 0.00049 0.00034 0.00013 0.00021 0.00006 0.00076 0.00110 0.00086 0.00081 0.00115 0.00092 0.00071 0.00105 0.00081 -0.00175 -0.00106 -0.00176 -0.00107 -0.00164 -0.00095 -0.00047 -0.00064 -0.00095 -0.00048 -0.00065 -0.00096 -0.00084 -0.00100 -0.00132 0.00095 0.00102 0.00095 0.00140 0.00147 0.00141 0.00141 0.00149 0.00142 0.00327 0.00343 0.00376 0.00300 0.00317 0.00349 0.00303 0.00320 0.00352 0.00013 0.00042 0.00032 0.00061 0.00025 0.00045 -0.00001 0.00019 0.00068 0.00036 0.00001 -0.00032 -0.00028 -0.00017 0.00032 0.00043 -0.00030 0.00005 -0.00064 -0.00028 -0.00101 -0.00079 -0.00084 -0.00068 -0.00046 -0.00051 -0.00028 -0.00039 -0.00050 -0.00061 -0.00097 -0.00110 -0.00102 -0.00076 -0.00089 -0.00081 -0.00142 -0.00147 -0.00145 -0.00179 -0.00184 -0.00182 -0.00035 -0.00039 -0.00050 -0.00024 -0.00028 -0.00039 3.43523 3.61598 3.61781 3.61622 3.43446 3.61603 3.61698 3.61801 2.74430 2.74424 2.74418 2.74403 2.59293 2.86304 2.59305 2.86300 2.86330 2.86313 2.09091 2.08836 2.08658 2.08897 2.08884 2.09115 2.08672 2.08847 2.09077 2.08854 2.09084 2.08659 2.08685 2.09074 2.08840 2.08880 2.09114 2.08915 2.08327 2.09190 2.09340 2.09210 2.08321 2.09335 2.09215 2.08318 2.09333 2.09156 2.09340 2.08321 1.89803 1.94352 1.89431 1.91481 1.89566 1.91671 1.89343 1.89680 1.94515 1.89552 1.91805 1.91403 2.13878 2.13656 1.98261 2.13637 2.14098 1.98292 2.03883 2.03001 2.20530 2.03891 2.03044 2.20505 2.03891 2.03065 2.20495 2.03882 2.02988 2.20534 1.91445 1.92785 1.96807 1.88855 1.87893 1.88365 1.93482 1.93535 1.93846 1.88065 1.88619 1.88628 1.96784 1.92510 1.91645 1.88405 1.87924 1.88889 1.92348 1.91743 1.96838 1.88900 1.88331 1.87999 1.96750 1.91427 1.92867 1.87840 1.88445 1.88820 1.93784 1.93795 1.93285 1.88587 1.88092 1.88632 1.96016 1.94651 1.92936 1.87171 1.88959 1.86248 1.94651 1.95979 1.92968 1.87153 1.86267 1.88965 1.94678 1.95950 1.92991 1.87144 1.86247 1.88970 1.94612 1.92911 1.96018 1.86330 1.87173 1.88942 -0.40739 2.47930 1.70458 -1.69192 -2.46671 0.41998 -2.94264 -0.86242 1.24677 1.21103 -2.99194 -0.88275 -0.88417 1.19604 -2.97795 -1.05031 1.03791 3.13562 1.05182 3.14004 -1.04543 3.13415 -1.06082 1.03690 -1.26355 0.84404 2.92423 2.95881 -1.21678 0.86341 0.86479 2.97238 -1.23061 0.45145 -2.44714 2.50941 -0.38917 -1.66255 1.72205 0.89254 2.97246 -1.21333 -1.16624 0.91367 3.01107 3.02316 -1.18011 0.91729 1.33569 -2.85489 -0.77472 -2.89086 -0.79825 1.28193 -0.79457 1.29804 -2.90497 1.05810 -3.12657 -1.03080 -1.04147 1.05705 -3.13037 -3.12397 -1.02545 1.07032 2.21883 -1.05765 -0.68834 2.31837 -2.21946 1.05504 0.68804 -2.32064 -2.23129 1.04241 0.68740 -2.32208 2.23033 -1.04682 -0.68769 2.31835 0.00068 2.99521 -2.99067 0.00386 3.10145 0.99983 -1.06928 -0.18972 -2.29133 1.92274 -0.00008 -2.99068 2.99353 0.00293 -1.00664 -3.10777 1.06292 2.28230 0.18117 -1.93132 -1.00959 -3.11059 1.06006 2.27846 0.17745 -1.93508 1.00623 -1.06350 3.10761 -2.28569 1.92777 -0.18430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.008822 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.287934e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 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 3 9 10 11 4 12 13 14 5 6 7 8 7 15 8 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 1.8178 1.9135 1.9145 1.9136 1.8174 1.9135 1.914 1.9145 1.4522 1.4522 1.4522 1.452 1.3721 1.5151 1.3722 1.515 1.5152 1.5151 1.1064 1.1051 1.1042 1.1055 1.1054 1.1066 1.1043 1.1052 1.1064 1.1052 1.1064 1.1042 1.1043 1.1064 1.1051 1.1053 1.1066 1.1055 1.1024 1.107 1.1078 1.1071 1.1024 1.1078 1.1071 1.1024 1.1078 1.1068 1.1078 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 9 9 10 4 4 4 12 12 13 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 5 5 5 37 37 38 6 6 6 40 40 41 7 7 7 43 43 44 8 8 8 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 7 8 8 7 15 15 8 16 16 5 17 17 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 108.7522 111.3659 108.5158 109.6934 108.633 109.8242 108.4545 108.6876 111.479 108.6161 109.9029 109.6402 122.5564 122.4047 113.5958 122.3928 122.687 113.6153 116.8147 116.3066 126.3577 116.8143 116.3399 126.3439 116.8141 116.3523 126.3339 116.8153 116.3087 126.3513 109.6896 110.4672 112.7534 108.2097 107.6549 107.9209 110.8479 110.8986 111.0652 107.7483 108.0726 108.0769 112.7343 110.2917 109.8208 107.9451 107.6758 108.2326 110.1881 109.8829 112.772 108.2372 107.8991 107.7216 112.7237 109.6769 110.5143 107.6253 107.9686 108.1854 111.0525 111.0083 110.7568 108.0477 107.7726 108.0716 112.3131 111.5325 110.5364 107.2455 108.26 106.711 111.5194 112.2862 110.5739 107.2298 106.7232 108.2669 111.5415 112.2687 110.5837 107.2255 106.7093 108.27 111.509 110.5274 112.3109 106.7565 107.246 108.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 10 10 11 11 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 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 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 3 7 7 7 3 3 16 16 3 3 3 8 8 8 4 4 4 5 5 5 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 15 15 15 15 15 15 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 8 7 8 7 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 15 7 15 8 16 8 16 5 17 5 17 6 18 6 18 4 17 4 17 37 38 39 37 38 39 4 18 4 18 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 -23.264 142.145 97.7305 -96.8605 -141.268 24.141 -168.6208 -49.423 71.4201 69.3628 -171.4394 -50.5963 -50.6909 68.5069 -170.65 -60.201 59.4406 179.6394 60.2411 179.8828 -59.9184 179.5661 -60.7923 59.4066 -72.4393 48.2973 167.4968 169.4809 -69.7825 49.4171 49.5085 170.2451 -70.5553 25.9664 -140.1499 143.8798 -22.2365 -95.1634 98.7203 51.1658 170.3456 -69.4644 -66.7932 52.3867 172.5767 173.2626 -67.5575 52.6325 76.475 -163.6315 -44.4426 -165.7141 -45.8206 73.3684 -45.6065 74.287 -166.5241 60.4373 -179.3359 -59.2759 -59.8442 60.3827 -179.5573 -179.1639 -58.9371 61.1229 127.122 -60.6227 -39.4576 132.7977 -127.1802 60.4236 39.4225 -132.9738 -127.8825 59.7056 39.3844 -133.0275 127.8045 -59.9686 -39.4199 132.807 0.0564 171.6099 -171.3165 0.237 177.7579 57.3314 -61.2171 -10.8308 -131.2573 110.1942 0.0112 -171.3309 171.5452 0.2031 -57.621 -177.9992 60.9589 130.8098 10.4315 -110.6103 -57.7634 -178.1396 60.8197 130.6488 10.2726 -110.7681 57.6728 -60.9117 178.0818 -130.9466 110.4689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 252.33419999999984 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.204202 0.000000 1.767312 4.519583 0.000000 4.582772 1.763729 2.839772 0.000000 2.817146 4.014401 1.447223 2.433032 0.000000 2.819394 4.015064 1.446893 2.433182 2.448000 0.000000 4.071751 2.800775 2.447136 1.432686 1.367003 2.793787 0.000000 4.073232 2.801364 2.446906 1.432718 2.793763 1.367063 2.425000 0.000000 1.833015 6.702833 2.861429 5.265952 3.160259 4.198471 4.419521 5.205611 0.000000 1.832905 7.296982 2.859145 5.551481 3.704455 3.672081 4.954067 4.930361 3.063591 0.000000 1.832776 6.684717 2.861207 5.258285 4.182850 3.185227 5.190185 4.433334 3.063117 3.063542 0.000000 6.590472 1.832965 5.090617 2.858501 4.275947 5.054764 3.149196 4.136712 6.581444 7.871872 7.208399 0.000000 6.640174 1.832828 5.122332 2.856221 5.094145 4.270667 4.164155 3.114074 7.335800 7.869250 6.614399 3.063560 0.000000 7.407876 1.832775 5.644528 2.858421 5.007651 5.053352 3.692984 3.754166 8.021412 8.173934 8.055748 3.063018 3.063529 0.000000 3.127932 5.261471 2.550971 3.839002 1.523477 3.831645 2.515561 4.309621 2.762787 3.723162 4.812306 5.144536 6.491086 6.137135 0.000000 3.131856 5.262304 2.550250 3.838940 3.831309 1.523165 4.309297 2.515485 4.836153 3.656236 2.827793 6.438297 5.121211 6.213739 5.048900 0.000000 5.333448 3.168363 3.854824 2.528891 2.520868 4.291607 1.520695 3.776578 5.346123 6.065444 6.609556 2.999407 4.886859 3.584192 2.947100 5.793370 0.000000 5.335082 3.169421 3.854371 2.529566 4.292303 2.520347 3.777649 1.520718 6.629186 6.026508 5.372540 4.859335 2.887504 3.713048 5.794674 2.945995 4.929502 0.000000 2.404237 7.596682 3.753981 6.210177 4.223275 4.969398 5.458614 6.048807 1.098173 3.529902 3.085451 7.436198 8.069545 8.999565 3.842691 5.376876 6.408156 7.405943 0.000000 2.484246 6.106180 2.951540 4.863633 2.987498 4.226298 4.038773 5.016078 1.094211 3.977438 3.472127 5.769771 6.746617 7.537877 2.714082 5.078931 4.885146 6.467879 1.731151 0.000000 2.506182 7.200681 3.416599 5.733832 3.400880 4.838515 4.678377 5.798299 1.092798 3.149623 3.994223 7.002986 8.040500 8.366664 2.514248 5.545289 5.370929 7.258579 1.720951 1.801867 0.000000 2.464794 7.290897 3.088944 5.542886 3.514861 4.040268 4.737739 5.136300 3.275102 1.094007 4.011720 7.786802 8.101561 8.011053 3.232487 4.316784 5.631531 6.302796 3.916602 4.141053 3.028612 0.000000 2.474139 7.304739 3.109228 5.562193 4.101402 3.491952 5.188321 4.726256 4.018073 1.093330 3.278933 8.120520 7.759885 8.054836 4.413184 3.151235 6.374820 5.597913 4.484169 4.843040 4.202134 1.756724 0.000000 2.444435 8.322661 3.826576 6.592805 4.672631 4.653536 5.969536 5.954926 3.330835 1.095041 3.343494 8.822966 8.834391 9.253931 4.504872 4.463778 7.047620 7.022647 3.481458 4.371739 3.335199 1.758185 1.757153 0.000000 2.495788 7.179315 3.412357 5.725095 4.830600 3.413268 5.789553 4.684367 3.985918 3.132746 1.093086 7.919150 6.996540 8.421842 5.536624 2.560130 7.250568 5.387790 3.997115 4.504230 4.807598 4.181139 3.012847 3.336636 0.000000 2.481240 6.060959 2.931497 4.828919 4.184099 2.997582 4.970913 4.033062 3.491043 3.966060 1.094310 6.569816 5.795476 7.552763 5.030539 2.780277 6.416452 4.897421 3.581401 3.566579 4.524299 4.822273 4.127094 4.379210 1.794254 0.000000 2.414172 7.569574 3.754164 6.196120 4.948086 4.247418 6.025237 5.469738 3.089786 3.552245 1.097462 7.919478 7.479428 9.017450 5.344517 3.908175 7.374963 6.433248 2.719031 3.547380 4.014224 4.503550 3.936911 3.519705 1.728564 1.738262 0.000000 5.891757 2.475654 4.566113 2.917184 3.781172 4.757905 2.927702 4.102334 5.695783 7.299483 6.509154 1.094665 3.490863 3.959455 4.538422 6.147905 2.991441 5.071494 6.495751 4.812695 6.151225 7.258283 7.660532 8.182998 7.315339 5.882465 7.124914 0.000000 7.450996 2.431398 6.005843 3.766138 5.297678 5.876742 4.214074 4.915611 7.406533 8.824347 7.895712 1.096197 3.121468 3.556111 6.169995 7.170213 4.076284 5.442510 8.185697 6.529553 7.890884 8.800286 9.062386 9.753862 8.610999 7.154001 8.563382 1.750947 0.000000 7.077437 2.479722 5.569523 3.369886 4.525214 5.669675 3.342346 4.767221 6.952042 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74951 1.22059 0.89605 1.08447 0.81508 0.18661 1.97201 1.97747 1.97765 0.01258 0.00861 0.00896 0.38748 0.47513 0.46519 0.08652 0.08812 0.14901 0.74951 1.22059 0.89604 1.08456 0.81216 0.18363 1.97284 1.97745 1.97706 0.01218 0.00866 0.00929 0.39531 0.47321 0.45868 0.07789 0.10037 0.13976 1.15915 0.83113 0.79289 0.86531 1.01233 0.91043 1.17075 0.30908 0.16930 0.48379 1.15911 0.83115 0.79208 0.84842 1.02380 0.91573 1.17123 0.32215 0.15976 0.48463 1.17434 0.81413 0.74850 0.30304 0.89646 0.81614 0.85436 -0.03189 -0.06015 0.20123 1.17433 0.81413 0.74833 0.30281 0.89630 0.81632 0.85523 -0.03438 -0.05948 0.20219 1.17433 0.81413 0.74796 0.30680 0.89623 0.82051 0.85557 -0.04172 -0.04095 0.21366 1.17433 0.81413 0.74786 0.30648 0.89640 0.82012 0.85526 -0.03158 -0.04086 0.21367 1.17410 0.81428 0.70652 0.84181 0.91538 0.94917 0.93015 0.26493 0.26092 0.25631 1.17410 0.81426 0.70602 0.82542 0.92838 0.91403 0.95265 0.22596 0.24507 0.27250 1.17410 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5.229002 0.000000 1.817770 4.166792 0.000000 4.158887 1.817395 2.682289 0.000000 2.873006 3.928485 1.452184 2.406076 0.000000 2.870969 3.931085 1.452202 2.405992 2.430229 0.000000 3.925592 2.870437 2.406102 1.452164 1.372132 2.790986 0.000000 3.924373 2.874275 2.406152 1.452001 2.790781 1.372180 2.430313 0.000000 1.913500 5.348018 3.033504 4.685971 3.322428 4.313455 4.190512 5.013149 0.000000 1.914472 7.031495 3.083055 5.741350 4.016505 4.006400 5.303923 5.296394 3.129805 0.000000 1.913624 5.326598 3.029120 4.668236 4.305854 3.316502 4.999235 4.177863 3.108586 3.132421 0.000000 5.301469 1.913510 4.662906 3.027562 4.180937 4.991412 3.323109 4.298894 4.722366 7.137212 5.616825 0.000000 5.379279 1.914007 4.713617 3.032397 5.034067 4.204169 4.321788 3.318721 5.737252 7.203061 4.779719 3.108577 0.000000 7.029437 1.914525 5.745126 3.084866 5.287143 5.315184 3.992094 4.029208 7.164104 8.751859 7.167465 3.133881 3.129239 0.000000 3.431004 5.321008 2.520805 3.853919 1.515087 3.658995 2.577418 4.211291 3.595275 3.953753 5.207613 5.285510 6.519629 6.555538 0.000000 3.426762 5.323713 2.521201 3.853894 3.660369 1.515000 4.212695 2.577224 5.208698 3.934349 3.596298 6.472089 5.299210 6.597639 4.566616 0.000000 5.318472 3.419972 3.854224 2.521510 2.577251 4.213165 1.515201 3.661039 5.287535 6.582935 6.481317 3.612206 5.206874 3.902241 3.168059 5.560451 0.000000 5.317732 3.427214 3.853988 2.520695 4.211271 2.577404 3.659136 1.515106 6.496725 6.571832 5.278344 5.200432 3.567327 3.973360 5.556167 3.168073 4.567541 0.000000 2.512436 6.146371 3.975482 5.647613 4.413932 5.161242 5.263987 5.905117 1.106437 3.406453 3.221275 5.417310 6.296936 8.004651 4.638232 5.910804 6.361949 7.345817 0.000000 2.522224 4.501954 3.167882 4.138636 3.243427 4.310950 3.760872 4.713055 1.105113 4.084759 3.385297 3.679959 4.965447 6.303692 3.801643 5.439513 4.774028 6.162642 1.791558 0.000000 2.552449 5.872942 3.381994 5.075930 3.306278 4.797332 4.272847 5.508493 1.104166 3.296985 4.084453 5.134358 6.537164 7.573111 3.113652 5.691086 5.155769 7.022267 1.784494 1.786448 0.000000 2.528556 7.342383 3.319114 5.948243 3.889470 4.402966 5.252783 5.643616 3.344228 1.105451 4.095181 7.348768 7.774751 8.977995 3.416660 4.436098 6.359954 6.960675 3.752435 4.317247 3.137793 0.000000 2.529190 7.333560 3.313834 5.938527 4.405657 3.871535 5.642091 5.235685 4.093480 1.105369 3.352782 7.703128 7.394729 8.978897 4.448507 3.389060 6.962876 6.338090 4.401797 4.954514 4.329148 1.785732 0.000000 2.532315 7.760954 4.034292 6.621832 4.964462 4.952402 6.224900 6.215483 3.345309 1.106574 3.344178 7.716288 7.788552 9.554554 4.871214 4.847448 7.502216 7.488296 3.254329 4.382578 3.558128 1.790389 1.790372 0.000000 2.552376 5.859038 3.385499 5.066593 4.798870 3.308318 5.504226 4.267886 4.082779 3.291924 1.104259 6.428896 5.177525 7.596748 5.698159 3.122555 7.017793 5.153506 4.216668 4.427064 4.972282 4.327184 3.140455 3.542275 0.000000 2.519968 4.467656 3.151040 4.104511 4.288232 3.224469 4.682446 3.733261 3.394283 4.083853 1.105171 4.832641 3.732909 6.298760 5.423771 3.792379 6.129595 4.751995 3.606985 3.303614 4.431352 4.952438 4.317003 4.383449 1.786844 0.000000 2.514315 6.113703 3.971334 5.624192 5.152320 4.408210 5.886957 5.248516 3.213469 3.422129 1.106367 6.154797 5.471589 7.992976 5.911314 4.642608 7.324715 6.349710 2.936262 3.579000 4.217546 4.412440 3.778694 3.268806 1.784751 1.791807 0.000000 4.449175 2.518473 4.121400 3.169137 3.784128 4.683019 3.280872 4.287100 3.690256 6.279538 4.810472 1.105216 3.365660 4.087601 4.818412 6.123656 3.870247 5.414119 4.329081 2.618561 4.165587 6.519822 6.928616 6.773269 5.719694 4.121366 5.250302 0.000000 6.129484 2.515094 5.645983 3.974894 5.265095 5.902416 4.414991 5.158884 5.452966 8.001836 6.207092 1.106401 3.237837 3.397917 6.367372 7.341170 4.637942 5.909479 5.996454 4.365614 5.935113 8.279678 8.581424 8.497624 7.034214 5.330825 6.634559 1.791923 0.000000 5.772656 2.552716 5.005672 3.358770 4.210111 5.458016 3.267228 4.768919 5.055072 7.497617 6.381437 1.104178 4.086909 3.317897 5.093542 6.971450 3.104667 5.686210 5.828515 4.055328 5.238652 7.550453 8.107750 8.123370 7.204120 5.703255 6.935536 1.786294 1.785234 0.000000 5.986039 2.552622 5.178907 3.424102 5.583519 4.372920 4.842711 3.376469 6.598894 7.705035 5.277642 4.076374 1.104309 3.259418 7.096579 5.262935 5.703483 3.145412 7.178437 5.913312 7.398741 8.308771 7.748086 8.338473 5.462934 4.271696 6.041917 4.416456 4.209048 4.968531 0.000000 6.114816 2.512665 5.633178 3.964957 5.890390 5.253504 5.148052 4.405588 6.220137 7.982295 5.413150 3.183609 1.106356 3.450248 7.330342 6.353949 5.898989 4.636101 6.664010 5.351682 7.042982 8.570499 8.252091 8.475743 5.897120 4.321824 5.941201 3.508865 2.924584 4.203895 1.784207 0.000000 4.528744 2.523346 4.138029 3.131438 4.720798 3.710548 4.305849 3.166360 4.999559 6.329396 3.726580 3.430133 1.105134 4.077296 6.180775 4.709323 5.435532 3.682847 5.471209 4.343392 5.896634 6.991725 6.521323 6.842146 4.139767 2.657392 4.390281 3.322947 3.676471 4.456907 1.787121 1.791234 0.000000 7.325919 2.531308 5.942887 3.326490 5.226196 5.661229 3.860888 4.431990 7.347235 8.970979 7.727324 3.349016 4.094361 1.105329 6.318460 6.987313 3.357926 4.491289 8.256404 6.502563 7.600355 9.063215 9.241826 9.816937 8.199136 6.944975 8.564825 4.330146 3.735548 3.159010 4.303620 4.433225 4.951160 0.000000 7.760120 2.531612 6.627103 4.035093 6.212118 6.232244 4.944821 4.970225 7.751556 9.555370 7.747298 3.353295 3.335340 1.106608 7.480488 7.511138 4.827413 4.876977 8.506036 6.810084 8.210252 9.828031 9.826208 10.291853 8.222126 6.798430 8.485936 4.383367 3.247756 3.593675 3.484526 3.297748 4.383020 1.790037 0.000000 7.344386 2.527423 5.948702 3.312684 5.624463 5.262586 4.375672 3.899493 7.740670 8.984838 7.385763 4.095609 3.349444 1.105539 6.931579 6.375223 4.384307 3.436707 8.598441 6.968032 8.184260 9.247867 9.078341 9.834686 7.661085 6.534993 8.284885 4.953436 4.396907 4.344284 3.111086 3.819860 4.293338 1.786048 1.790477 0.000000 4.427845 5.503296 3.468429 4.187106 2.186105 4.503466 2.755683 4.805703 4.276455 5.004249 6.172317 5.299692 6.940113 6.515557 1.102404 5.509696 2.776681 6.068612 5.314119 4.315722 3.661113 4.392745 5.534719 5.870463 6.722133 6.288202 6.852775 4.966726 6.370844 4.881201 7.545871 7.687392 6.745790 6.102539 7.418748 6.967133 0.000000 3.073966 5.852037 2.808343 4.540122 2.179904 4.165036 3.355778 4.884368 2.907730 3.405405 4.959662 5.557938 6.899229 7.261020 1.106965 4.989825 4.030534 6.317663 3.848975 3.337562 2.220226 2.778093 4.118996 4.165520 5.548187 5.311666 5.486313 4.899490 6.579906 5.421324 7.572566 7.634152 6.432701 7.084786 8.111695 7.716390 1.778830 0.000000 3.795865 6.029305 2.821158 4.386078 2.168001 3.731886 3.235966 4.438027 4.353510 3.884733 5.550001 6.235509 7.144259 7.177656 1.107781 4.310647 3.815827 5.646015 5.335948 4.712904 3.898094 3.241705 4.154812 4.880865 5.849154 5.886732 6.303108 5.806713 7.329386 6.077117 7.595617 8.040212 6.777870 6.944304 8.168329 7.410439 1.791024 1.777011 0.000000 3.070934 5.851369 2.810750 4.538227 4.168340 2.179756 4.885785 3.353590 4.959621 3.385507 2.912596 6.833449 5.582462 7.300580 4.994192 1.107086 6.321411 4.028547 5.483665 5.322300 5.543008 4.105990 2.752623 4.138812 2.231443 3.334719 3.858529 6.339915 7.642167 7.422210 5.616660 6.560410 4.809900 7.762485 8.139671 7.147105 6.024409 5.188670 4.786508 0.000000 4.425017 5.506789 3.468521 4.185761 4.503188 2.185688 4.805224 2.754355 6.177006 4.984211 4.278843 6.898195 5.294093 6.573475 5.507484 1.102396 6.070900 2.775533 6.857772 6.308200 6.717469 5.521412 4.363738 5.845014 3.670827 4.308795 5.319311 6.680998 7.697552 7.448397 5.028664 6.360087 4.810262 7.046272 7.461230 6.178755 6.378747 6.019051 5.237272 1.778741 0.000000 3.788344 6.034186 2.820343 4.389302 3.734298 2.168375 4.442379 3.238645 5.543896 3.861853 4.354299 7.107286 6.249957 7.214093 4.310359 1.107750 5.654806 3.818418 6.292038 5.897406 5.834484 4.138003 3.210287 4.854341 3.907650 4.702743 5.341720 6.753431 8.053100 7.470904 6.234414 7.317830 5.710840 7.463187 8.195813 6.987490 5.240754 4.779100 3.800041 1.777224 1.791070 0.000000 5.842379 3.064536 4.538288 2.812478 3.353154 4.886850 2.180216 4.170231 5.559166 7.281130 6.845168 2.932881 4.957696 3.350889 4.027415 6.322163 1.107093 4.997008 6.567678 4.855749 5.490777 7.122957 7.737852 8.125231 7.475279 6.356300 7.619896 3.414323 3.847699 2.231462 5.539682 5.473333 5.332207 2.711389 4.118880 4.055711 3.585756 4.737010 4.805216 7.028425 6.783365 6.549593 0.000000 5.503112 4.420754 4.185450 3.468614 2.753813 4.804712 2.185632 4.503043 5.293614 6.553614 6.908353 4.298304 6.181673 4.950513 2.774737 6.069503 1.102370 5.507404 6.365576 4.902526 4.933350 6.156020 7.012276 7.450642 7.485369 6.694565 7.685359 4.399936 5.320022 3.646845 6.738288 6.845507 6.317474 4.325988 5.824618 5.467296 2.048356 3.588366 3.437340 6.781009 6.698880 6.008169 1.778677 0.000000 6.031538 3.775686 4.390680 2.819852 3.239709 4.443628 2.168678 3.735070 6.240563 7.207492 7.113778 4.367596 5.528641 3.823796 3.820077 5.655902 1.107753 4.311133 7.327008 5.770502 6.136465 6.985323 7.445798 8.193186 7.519073 6.745302 8.037887 4.770304 5.328878 3.904278 5.829254 6.281247 5.867253 3.183066 4.826400 4.072992 3.444297 4.811176 4.213815 6.550060 6.010738 5.682053 1.777072 1.791086 0.000000 5.843674 3.072189 4.539079 2.810238 4.885054 3.354011 4.167212 2.179501 6.865909 7.271882 5.549168 4.951802 2.865803 3.441070 6.318529 4.027752 4.994101 1.106800 7.649302 6.393417 7.485377 7.737431 7.102887 8.113113 5.486097 4.834694 6.552418 5.288520 5.482549 5.548609 2.220940 3.849995 3.203008 4.176345 4.181724 2.826615 6.780762 7.026698 6.541525 4.734950 3.585366 4.807645 5.195409 6.022426 4.783311 0.000000 6.027990 3.783287 4.387103 2.818722 4.438112 3.237446 3.730789 2.167908 7.125200 7.195059 6.229819 5.544083 4.315032 3.888118 5.646707 3.818710 4.309824 1.107786 8.054355 6.776013 7.518564 7.442332 6.961705 8.178836 6.134234 5.745783 7.313541 5.889698 6.291439 5.842825 3.895216 5.330775 4.597971 4.190477 4.871961 3.233175 6.004163 6.541558 5.666849 4.808577 3.442003 4.215270 4.786859 5.235822 3.799219 1.777407 0.000000 5.503009 4.427841 4.186608 3.468335 4.804301 2.755176 4.502411 2.186079 6.922331 6.539494 5.289630 6.164708 4.256673 5.028037 6.066504 2.775851 5.508873 1.102384 7.703864 6.725687 7.488468 7.006436 6.131340 7.432249 4.935694 4.887655 6.360287 6.273780 6.856220 6.706077 3.714064 5.316953 4.194146 5.579187 5.880731 4.420347 6.697977 6.777461 6.001184 3.587493 2.048315 3.440393 6.026070 6.376375 5.239460 1.778686 1.790917 0.000000 0.4860012 0.2487903 0.2376272 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= 247 247 247 247 247 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 74386 LenC2= 14367 LenP2D= 43826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.14D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1238.00033349148 -1238.27176989790 -0.271436406421 -1238.68959009739 -0.417820199489 -1238.68391820691 0.005671890483 -1238.69413388258 -0.010215675678 -1238.70052771059 -0.006393828012 -1238.70078818118 -0.000260470584 -1238.70079149475 -0.000003313568 -1238.70077024995 0.000021244794 -1238.70077327986 -0.000003029903 -1238.70077224493 0.000001034927 -1238.70077354364 -0.000001298711 -1238.70077357934 -0.000000035704 -1238.70077358333 -0.000000003984 -1238.70077358349 -0.000000000165 -1238.70077358353 -0.000000000032 -1238.70077358 16 1.234705978556e+03 -6.465377923427e+03 2.215228589431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. 8.14180993e-02 9.04645587e-03 2.85785491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 14 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028650624 -0.000057939 -0.009834048 0.025498514 -0.000629096 -0.010263233 -0.022904460 -0.000807733 0.002207848 0.013732078 0.000269088 -0.005255584 0.002928966 -0.004196928 -0.002865114 0.003081345 0.004005551 -0.003556448 0.000143081 -0.004174839 -0.004236713 0.000600603 0.004491239 -0.003558319 0.028756172 -0.012690610 0.026109231 0.024935612 -0.000394618 -0.014366635 0.024871302 0.013382571 0.024585444 -0.015870773 -0.016102253 0.021302165 -0.019810378 0.016645598 0.022036749 -0.028041856 0.001246990 -0.012887938 -0.018642918 0.000207434 -0.017433697 -0.016010779 -0.000959508 -0.013474036 0.010640524 0.000383871 -0.006376258 0.011452269 -0.000391577 -0.011108143 0.008010655 0.002346467 0.007526226 -0.005567653 -0.001029754 -0.000916881 -0.002721678 -0.002976362 -0.002509755 -0.002775601 -0.005590341 -0.002884304 -0.003021621 0.006029168 -0.002393840 0.010856094 -0.000024035 -0.002058459 -0.001735187 0.003584078 -0.002381835 -0.005634512 0.000671867 -0.000399264 0.007409666 -0.001986109 0.007295338 0.006323858 0.000169178 0.000172261 -0.006008468 0.000546045 0.007322866 0.000008771 -0.004789468 -0.002887529 0.000769180 0.003959144 -0.003031721 -0.006402865 -0.000969153 0.007612804 0.006182102 0.000376606 -0.000582461 0.000002993 -0.006927790 -0.002269342 -0.010472683 0.002414586 -0.001069737 0.004411814 0.003619226 -0.002984117 -0.010958127 -0.002505700 -0.004350890 0.007330405 -0.001953439 0.004327129 0.010299668 0.003718014 0.004231223 0.006607204 0.002648047 0.004694031 -0.010384206 0.002651890 -0.004110812 0.010577587 -0.004238470 0.003228427 -0.003437794 -0.006701293 0.003263081 0.007109124 -0.005355648 -0.003029875 -0.008993511 0.006602656 0.003078025 -0.004263227 0.005867621 0.002993842 -0.007808220 -0.005639532 0.004424969 0.007577560 0.005255256 -0.003334675 0.028756172 0.009647700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.77097850030 -1238.77099357043 -0.000015070128 -1238.77099345968 0.000000110745 -1238.77099358850 -0.000000128819 -1238.77099360054 -0.000000012040 -1238.77099360114 -0.000000000597 -1238.77099360116 -0.000000000025 -1238.77099360115 0.000000000014 -1238.77099360 8 1.233120938675e+03 -6.434594608653e+03 2.200410863359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.448465 -65.448278 -13.972957 -13.972716 -9.910159 -9.910126 -9.909704 -9.909682 -9.881745 -9.881497 -9.881465 -9.881346 -9.866541 -9.866318 -9.866211 -9.866175 -9.864197 -9.863990 -5.067273 -5.067087 -3.479085 -3.478900 -3.477318 -3.477133 -3.476756 -3.476571 -0.840533 -0.775278 -0.712563 -0.655106 -0.650978 -0.639770 -0.637405 -0.621947 -0.606254 -0.605185 -0.604950 -0.604714 -0.574688 -0.560996 -0.491656 -0.445834 -0.442937 -0.440592 -0.394767 -0.383637 -0.378108 -0.367107 -0.366332 -0.366086 -0.363635 -0.355825 -0.354474 -0.353316 -0.350590 -0.347939 -0.347310 -0.346802 -0.340173 -0.338636 -0.337728 -0.335428 -0.332174 -0.329433 -0.326612 -0.326195 -0.326049 -0.307164 -0.306979 -0.298264 -0.265142 -0.264482 -0.261076 -0.258924 -0.230395 -0.195340 -0.180250 -0.120223 0.009418 0.018426 0.048030 0.055135 0.059437 0.069245 0.078174 0.078725 0.079516 0.090739 0.095006 0.096583 0.108876 0.116490 0.117594 0.128999 0.129631 0.137462 0.139246 0.140440 0.142722 0.145122 0.150368 0.153529 0.157646 0.161907 0.162140 0.165670 0.165913 0.169164 0.172113 0.182491 0.187367 0.188432 0.189399 0.192247 0.206855 0.211480 0.212652 0.216795 0.223637 0.226193 0.227314 0.231418 0.234139 0.240209 0.241127 0.241324 0.255966 0.261541 0.262554 0.281246 0.282099 0.286611 0.293305 0.298898 0.307823 0.310882 0.314718 0.317164 0.320129 0.327995 0.333646 0.342947 0.345303 0.348287 0.362665 0.367768 0.378348 0.385226 0.396558 0.398760 0.408587 0.409722 0.419304 0.423701 0.424503 0.448422 0.455625 0.476775 0.485757 0.487898 0.495403 0.509803 0.515923 0.527983 0.533764 0.537152 0.548752 0.561241 0.572403 0.576833 0.600644 0.621619 0.641058 0.655373 0.686893 0.692932 0.727259 0.747907 0.756172 0.766784 0.799968 0.839898 0.865881 0.876820 0.901838 0.920754 0.921253 0.927361 0.932426 0.957826 0.977069 0.978026 0.979207 0.985244 1.002877 1.022632 1.029127 1.044315 1.046672 1.058836 1.079939 1.082127 1.092004 1.102147 1.104706 1.110223 1.113342 1.115062 1.124280 1.130908 1.137310 1.140922 1.144070 1.157531 1.202760 1.211473 1.218584 1.219704 1.223094 1.241815 1.258900 1.276185 1.286053 1.289509 1.304926 1.317234 1.342814 1.362746 1.420081 1.634888 5.000696 5.046951 5.055850 5.073821 5.092757 5.148925 5.602633 5.678619 22.392944 22.454472 22.594818 22.612020 22.618925 22.623909 22.625910 22.638372 22.643476 22.646084 22.654259 22.662873 22.760072 22.765536 31.532563 31.655442 142.951886 143.036764 92.155836 92.155836 22.048106 22.048315 15.957225 15.957689 15.957588 15.957579 15.955797 15.955734 15.955867 15.955820 15.955690 15.955666 15.955730 15.955729 15.955703 15.955707 13.059713 13.059721 12.094295 12.094321 12.095068 12.095100 12.097941 12.098010 1.697236 1.930053 1.520956 1.473664 1.415313 1.280024 1.313430 1.494272 1.312126 1.311002 1.326308 1.315257 1.534635 1.612246 1.566216 1.615475 1.238870 1.414706 1.108937 1.041980 1.237197 1.175765 0.929388 0.946024 0.915222 0.988401 0.933402 1.055813 1.002334 0.970843 1.294561 0.951324 0.962451 0.983113 0.988603 1.033367 1.054705 1.041632 1.111301 1.145392 1.109840 1.306682 1.503392 1.491691 1.314935 1.335036 1.323261 1.357596 1.474147 1.672220 1.286336 1.652004 1.522735 1.642190 1.014950 1.167674 1.659169 1.223909 1.093782 1.488867 1.282514 1.138423 1.303605 1.010274 1.069039 1.694915 1.199550 1.143111 1.138923 0.830003 0.868897 1.081768 1.064561 1.158525 1.007470 1.044166 0.900775 1.044861 0.959272 0.989394 0.963360 1.050604 1.282052 1.173958 1.078628 1.127567 1.134950 0.880258 1.225958 1.216989 1.300223 1.834021 1.180940 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9.672201 9.749599 9.695446 9.864816 9.712866 9.731169 22.146195 22.084638 57.403229 57.409278 57.395855 57.391258 57.394000 57.396210 57.394916 57.395450 57.386457 57.399661 57.386676 57.396076 57.394257 57.403650 80.071510 80.066865 369.845545 369.938908 1.233120938675D+03 PT17328.300S 2017-07-22T00:50:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Si Si N N 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 H H H H H H H H H H H H H H H H H H 1.438942 1.450799 -0.704159 -0.708044 0.283823 0.284204 0.253484 0.244171 -1.113570 -1.058388 -1.109472 -1.099056 -1.107824 -1.076310 -0.819868 -0.823762 -0.833616 -0.825900 0.243724 0.261236 0.258605 0.249130 0.248559 0.228050 0.257071 0.262535 0.242215 0.266931 0.240102 0.251738 0.253958 0.242610 0.264433 0.239480 0.231115 0.260720 0.234921 0.246798 0.224411 0.246977 0.234908 0.226235 0.232405 0.230233 0.243275 0.233056 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-0.02110 -0.01364 -0.00487 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74953 1.22058 0.89631 1.08492 0.80507 0.26994 1.97383 1.97542 1.97267 0.01125 0.00985 0.01171 0.41825 0.45183 0.40961 0.11649 0.14091 0.11616 0.74953 1.22058 0.89631 1.08491 0.80525 0.26924 1.97400 1.97542 1.97252 0.01114 0.00985 0.01181 0.42071 0.45189 0.40724 0.11694 0.14009 0.11385 1.15920 0.83114 0.79110 0.88674 1.07257 0.90538 1.09095 0.40883 0.15588 0.43060 1.15920 0.83114 0.79106 0.88648 1.07993 0.90565 1.08358 0.41733 0.15626 0.42250 1.17442 0.81407 0.75246 0.36281 0.89586 0.81438 0.83348 -0.05202 -0.03157 0.15571 1.17442 0.81407 0.75237 0.36299 0.89616 0.81438 0.83332 -0.05065 -0.03092 0.15407 1.17442 0.81407 0.75249 0.36182 0.89762 0.81416 0.83213 -0.04962 -0.03178 0.15346 1.17442 0.81407 0.75252 0.36208 0.89746 0.81456 0.83149 -0.05549 -0.03010 0.15724 1.17417 0.81439 0.70310 0.83962 0.90939 0.92720 0.91382 0.23406 0.26101 0.25410 1.17418 0.81438 0.70274 0.83779 0.93365 0.90496 0.90933 0.26874 0.23575 0.23727 1.17417 0.81439 0.70316 0.83884 0.90942 0.92705 0.91384 0.23495 0.26104 0.25427 1.17417 0.81439 0.70322 0.83857 0.90913 0.92677 0.91418 0.23339 0.26127 0.25481 1.17417 0.81439 0.70297 0.84042 0.91056 0.92725 0.91285 0.23758 0.26101 0.25401 1.17418 0.81438 0.70270 0.83830 0.93438 0.90508 0.90846 0.27070 0.23622 0.23564 1.17421 0.81426 0.72456 0.71818 0.91186 0.90219 0.91246 0.22970 0.19480 0.21939 1.17421 0.81426 0.72455 0.71813 0.91185 0.90239 0.91236 0.22958 0.19523 0.21912 1.17421 0.81426 0.72456 0.71774 0.91109 0.90231 0.91312 0.22812 0.19522 0.21969 1.17421 0.81426 0.72442 0.71940 0.91115 0.90235 0.91344 0.22983 0.19538 0.21946 0.50289 0.26435 0.50281 0.24880 0.50501 0.26173 0.50374 0.25684 0.50382 0.25634 0.50235 0.27247 0.50495 0.26198 0.50271 0.24910 0.50292 0.26417 0.50288 0.25014 0.50295 0.26474 0.50497 0.26059 0.50498 0.26314 0.50291 0.26324 0.50254 0.24706 0.50392 0.25624 0.50233 0.27222 0.50365 0.25651 0.51213 0.26713 0.51274 0.26453 0.50724 0.25841 0.51269 0.26438 0.51211 0.26694 0.50725 0.25848 0.51275 0.26510 0.51208 0.26673 0.50723 0.25834 0.51273 0.26250 0.50727 0.25885 0.51215 0.26690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Si Si N N 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 H H H H H H H H H H H H H H H H H H 1.365657 1.368710 -0.732382 -0.733133 0.280400 0.279788 0.281230 0.281758 -1.030849 -1.018793 -1.031117 -1.029894 -1.035196 -1.020050 -0.801604 -0.801676 -0.800315 -0.803894 0.232767 0.248393 0.233255 0.239417 0.239833 0.225175 0.233074 0.248190 0.232909 0.246979 0.232319 0.234442 0.231880 0.233851 0.250396 0.239842 0.225451 0.239833 0.220740 0.222736 0.234343 0.222936 0.220946 0.234276 0.222152 0.221189 0.234432 0.224774 0.233885 0.220947 0.00000 -5.00767735e-03 1.11796568e-03 1.65522737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0127 0.0028 0.4207 0.4209 -125.1744 -125.7930 -128.1101 -0.0337 -0.0366 0.0186 1.1848 0.5662 -1.7509 -0.0337 -0.0366 0.0186 -1.5495 -0.3697 -11.7851 -0.9802 0.4124 9.5624 -1.1431 0.2058 -21.8060 0.1609 -4740.0290 -1841.5748 -1549.8879 -3.0571 31.2830 1.2694 0.3101 24.4456 0.9917 -1065.7760 -988.8503 -585.8908 -0.5744 8.1946 0.2648 0 -1238.7709936 4.472E-9 1.245E-5 0.880852,0.4209346,-1.3017866,-0.0250715,-0.0271883,0.0138177 C01 [X(C14H30N2Si2)] -0.0050077 0.001118 0.1655227 @ 0.000036794 -0.000009449 0.000020976 -0.000046148 0.000006914 0.000007068 0.000005309 0.000026251 -0.000015035 0.000030417 -0.000040389 -0.000006113 0.000008392 -0.000022017 -0.000022856 -0.000041144 -0.000013469 0.000018048 0.000028468 0.000029770 0.000008138 -0.000014145 0.000020954 -0.000016572 -0.000012050 0.000012361 0.000014065 -0.000022941 -0.000024515 -0.000021523 0.000018291 0.000003453 -0.000019625 -0.000013257 -0.000009042 -0.000018692 0.000003963 -0.000007516 0.000019092 0.000012065 0.000012439 -0.000023446 -0.000016133 0.000010709 -0.000009564 0.000002590 0.000011535 -0.000008317 0.000001334 -0.000006119 -0.000010272 0.000001311 -0.000000254 -0.000011054 -0.000010805 -0.000005091 0.000009540 -0.000006735 0.000008204 -0.000010478 0.000001951 -0.000002833 0.000004760 0.000009526 0.000009034 0.000006014 -0.000002538 0.000005769 0.000013962 0.000003058 -0.000002362 0.000008262 -0.000012749 0.000000682 0.000008437 -0.000000065 -0.000006449 0.000013090 0.000005109 0.000000113 0.000000490 -0.000002547 0.000001659 0.000005311 -0.000001853 0.000004721 -0.000000282 0.000001567 0.000000023 0.000005479 -0.000006797 0.000001598 0.000006975 0.000011418 0.000002789 0.000004742 0.000004961 -0.000004623 -0.000018324 -0.000002158 -0.000004623 0.000008421 -0.000000009 0.000009874 0.000000017 0.000001573 -0.000008026 -0.000006619 -0.000004682 -0.000006745 0.000005156 0.000004331 -0.000000621 0.000009011 0.000000025 -0.000003673 0.000005550 0.000002059 -0.000001225 -0.000002109 0.000003517 0.000001317 0.000001881 -0.000000059 -0.000006662 0.000002171 -0.000000855 -0.000000226 0.000001295 0.000003619 -0.000004083 0.000000706 0.000005275 0.000004431 0.000001082 0.000001769 0.000003129 0.000001909 0.000004898 0.000002072 0.000002024 0.000004078 0.000000207 0.000007210 252.33419999999984 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000144855 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H30N2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.33419999999984 0 1 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21274.inp" -scrdir="/scratch/" chk=000144855-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 000144855 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 28 28 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000026 0.037232 0.012225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.015319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.2918142931 256 576 256 78 78 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.33419999999984 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.229002 0.000000 1.817770 4.166792 0.000000 4.158887 1.817396 2.682288 0.000000 2.873006 3.928485 1.452183 2.406076 0.000000 2.870969 3.931086 1.452202 2.405992 2.430229 0.000000 3.925591 2.870437 2.406100 1.452164 1.372132 2.790986 0.000000 3.924373 2.874276 2.406151 1.452001 2.790781 1.372180 2.430313 0.000000 1.913500 5.348019 3.033505 4.685971 3.322427 4.313455 4.190512 5.013149 0.000000 1.914472 7.031496 3.083056 5.741350 4.016505 4.006401 5.303922 5.296395 3.129804 0.000000 1.913624 5.326599 3.029121 4.668236 4.305854 3.316502 4.999234 4.177863 3.108586 3.132421 0.000000 5.301469 1.913511 4.662906 3.027562 4.180937 4.991413 3.323109 4.298895 4.722367 7.137212 5.616825 0.000000 5.379279 1.914007 4.713617 3.032397 5.034067 4.204169 4.321788 3.318721 5.737253 7.203062 4.779719 3.108578 0.000000 7.029437 1.914525 5.745126 3.084867 5.287142 5.315184 3.992095 4.029208 7.164105 8.751860 7.167465 3.133882 3.129239 0.000000 3.431004 5.321008 2.520804 3.853919 1.515087 3.658995 2.577417 4.211291 3.595275 3.953753 5.207613 5.285510 6.519628 6.555538 0.000000 3.426762 5.323713 2.521201 3.853893 3.660370 1.514999 4.212695 2.577224 5.208698 3.934350 3.596299 6.472090 5.299210 6.597639 4.566616 0.000000 5.318472 3.419971 3.854223 2.521510 2.577251 4.213165 1.515202 3.661040 5.287535 6.582936 6.481317 3.612206 5.206873 3.902241 3.168059 5.560451 0.000000 5.317731 3.427214 3.853987 2.520695 4.211270 2.577404 3.659135 1.515106 6.496725 6.571833 5.278344 5.200431 3.567326 3.973360 5.556167 3.168073 4.567541 0.000000 2.512436 6.146371 3.975482 5.647613 4.413932 5.161242 5.263986 5.905116 1.106437 3.406453 3.221275 5.417310 6.296936 8.004651 4.638231 5.910804 6.361949 7.345816 0.000000 2.522224 4.501955 3.167882 4.138636 3.243427 4.310951 3.760872 4.713055 1.105114 4.084759 3.385297 3.679959 4.965448 6.303692 3.801642 5.439514 4.774029 6.162642 1.791557 0.000000 2.552449 5.872942 3.381994 5.075930 3.306278 4.797332 4.272847 5.508493 1.104166 3.296985 4.084453 5.134359 6.537164 7.573112 3.113652 5.691087 5.155770 7.022267 1.784494 1.786448 0.000000 2.528556 7.342383 3.319114 5.948242 3.889471 4.402966 5.252783 5.643616 3.344227 1.105451 4.095181 7.348768 7.774752 8.977995 3.416661 4.436099 6.359954 6.960675 3.752434 4.317247 3.137792 0.000000 2.529190 7.333560 3.313834 5.938527 4.405657 3.871535 5.642090 5.235685 4.093480 1.105369 3.352783 7.703128 7.394729 8.978898 4.448507 3.389061 6.962877 6.338090 4.401797 4.954514 4.329148 1.785732 0.000000 2.532315 7.760955 4.034293 6.621832 4.964463 4.952403 6.224900 6.215483 3.345310 1.106574 3.344178 7.716288 7.788552 9.554554 4.871214 4.847448 7.502217 7.488296 3.254329 4.382578 3.558129 1.790389 1.790372 0.000000 2.552376 5.859038 3.385500 5.066592 4.798870 3.308317 5.504225 4.267886 4.082779 3.291924 1.104259 6.428896 5.177525 7.596748 5.698158 3.122555 7.017793 5.153506 4.216668 4.427064 4.972282 4.327184 3.140455 3.542275 0.000000 2.519969 4.467657 3.151041 4.104512 4.288232 3.224469 4.682446 3.733261 3.394284 4.083854 1.105171 4.832641 3.732909 6.298760 5.423771 3.792380 6.129595 4.751995 3.606985 3.303615 4.431353 4.952439 4.317004 4.383449 1.786843 0.000000 2.514315 6.113703 3.971335 5.624192 5.152320 4.408209 5.886956 5.248515 3.213469 3.422130 1.106367 6.154797 5.471588 7.992976 5.911313 4.642608 7.324715 6.349710 2.936262 3.578999 4.217546 4.412440 3.778695 3.268807 1.784752 1.791806 0.000000 4.449175 2.518473 4.121399 3.169137 3.784127 4.683019 3.280872 4.287100 3.690256 6.279538 4.810471 1.105216 3.365660 4.087601 4.818412 6.123656 3.870247 5.414118 4.329081 2.618561 4.165587 6.519821 6.928616 6.773269 5.719694 4.121366 5.250301 0.000000 6.129484 2.515094 5.645982 3.974894 5.265094 5.902416 4.414991 5.158884 5.452966 8.001836 6.207091 1.106400 3.237837 3.397917 6.367371 7.341170 4.637942 5.909479 5.996453 4.365614 5.935113 8.279678 8.581424 8.497624 7.034214 5.330825 6.634558 1.791923 0.000000 5.772656 2.552716 5.005671 3.358770 4.210110 5.458017 3.267229 4.768920 5.055072 7.497617 6.381437 1.104179 4.086910 3.317898 5.093541 6.971450 3.104667 5.686210 5.828515 4.055327 5.238652 7.550453 8.107750 8.123370 7.204120 5.703255 6.935536 1.786294 1.785235 0.000000 5.986039 2.552622 5.178906 3.424101 5.583519 4.372920 4.842710 3.376469 6.598894 7.705035 5.277641 4.076375 1.104309 3.259418 7.096578 5.262935 5.703482 3.145412 7.178437 5.913312 7.398741 8.308771 7.748086 8.338473 5.462934 4.271696 6.041916 4.416456 4.209048 4.968531 0.000000 6.114816 2.512665 5.633178 3.964957 5.890389 5.253504 5.148052 4.405588 6.220137 7.982296 5.413150 3.183609 1.106356 3.450248 7.330341 6.353949 5.898989 4.636101 6.664010 5.351682 7.042983 8.570500 8.252092 8.475744 5.897120 4.321824 5.941201 3.508865 2.924584 4.203895 1.784207 0.000000 4.528744 2.523346 4.138028 3.131437 4.720797 3.710548 4.305848 3.166360 4.999559 6.329396 3.726579 3.430133 1.105133 4.077296 6.180774 4.709322 5.435531 3.682847 5.471208 4.343392 5.896634 6.991724 6.521323 6.842145 4.139767 2.657392 4.390281 3.322946 3.676471 4.456907 1.787121 1.791234 0.000000 7.325919 2.531307 5.942886 3.326490 5.226195 5.661229 3.860888 4.431990 7.347234 8.970979 7.727324 3.349016 4.094361 1.105330 6.318459 6.987312 3.357925 4.491289 8.256403 6.502563 7.600355 9.063215 9.241826 9.816937 8.199136 6.944976 8.564825 4.330146 3.735547 3.159010 4.303619 4.433225 4.951159 0.000000 7.760120 2.531612 6.627102 4.035093 6.212117 6.232244 4.944821 4.970226 7.751556 9.555370 7.747298 3.353295 3.335340 1.106607 7.480488 7.511138 4.827413 4.876976 8.506036 6.810084 8.210253 9.828031 9.826208 10.291854 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4.899490 6.579906 5.421324 7.572566 7.634152 6.432700 7.084786 8.111695 7.716390 1.778830 0.000000 3.795865 6.029305 2.821158 4.386078 2.168002 3.731887 3.235966 4.438027 4.353509 3.884732 5.550001 6.235509 7.144259 7.177656 1.107782 4.310647 3.815827 5.646015 5.335948 4.712905 3.898094 3.241705 4.154812 4.880866 5.849154 5.886733 6.303108 5.806713 7.329386 6.077117 7.595617 8.040212 6.777869 6.944304 8.168329 7.410439 1.791024 1.777010 0.000000 3.070933 5.851369 2.810750 4.538226 4.168340 2.179755 4.885784 3.353589 4.959621 3.385507 2.912596 6.833449 5.582462 7.300580 4.994191 1.107085 6.321411 4.028547 5.483665 5.322300 5.543008 4.105990 2.752623 4.138812 2.231443 3.334719 3.858529 6.339914 7.642167 7.422210 5.616660 6.560410 4.809899 7.762484 8.139671 7.147105 6.024409 5.188670 4.786508 0.000000 4.425017 5.506790 3.468521 4.185761 4.503188 2.185688 4.805224 2.754355 6.177006 4.984212 4.278843 6.898195 5.294094 6.573476 5.507483 1.102395 6.070900 2.775534 6.857772 6.308201 6.717470 5.521412 4.363738 5.845014 3.670828 4.308796 5.319311 6.680998 7.697552 7.448397 5.028664 6.360087 4.810262 7.046272 7.461230 6.178755 6.378747 6.019052 5.237272 1.778741 0.000000 3.788344 6.034186 2.820343 4.389301 3.734298 2.168375 4.442378 3.238644 5.543895 3.861854 4.354299 7.107286 6.249956 7.214092 4.310359 1.107750 5.654806 3.818418 6.292038 5.897406 5.834484 4.138004 3.210288 4.854341 3.907650 4.702743 5.341720 6.753430 8.053099 7.470904 6.234413 7.317830 5.710839 7.463187 8.195813 6.987489 5.240754 4.779100 3.800041 1.777223 1.791069 0.000000 5.842379 3.064535 4.538288 2.812478 3.353154 4.886850 2.180216 4.170231 5.559165 7.281130 6.845168 2.932881 4.957697 3.350890 4.027414 6.322163 1.107093 4.997008 6.567678 4.855749 5.490777 7.122957 7.737851 8.125231 7.475279 6.356301 7.619895 3.414323 3.847699 2.231462 5.539682 5.473332 5.332206 2.711389 4.118880 4.055712 3.585755 4.737010 4.805216 7.028424 6.783366 6.549592 0.000000 5.503112 4.420754 4.185450 3.468614 2.753813 4.804712 2.185632 4.503044 5.293614 6.553613 6.908353 4.298304 6.181673 4.950514 2.774736 6.069504 1.102371 5.507404 6.365576 4.902526 4.933349 6.156020 7.012276 7.450642 7.485368 6.694566 7.685358 4.399936 5.320022 3.646845 6.738288 6.845507 6.317473 4.325988 5.824618 5.467296 2.048356 3.588365 3.437340 6.781009 6.698881 6.008169 1.778678 0.000000 6.031538 3.775686 4.390680 2.819852 3.239709 4.443629 2.168679 3.735071 6.240563 7.207493 7.113779 4.367597 5.528641 3.823796 3.820078 5.655903 1.107754 4.311133 7.327008 5.770502 6.136465 6.985324 7.445798 8.193187 7.519074 6.745303 8.037887 4.770304 5.328878 3.904278 5.829254 6.281247 5.867253 3.183065 4.826400 4.072993 3.444297 4.811176 4.213816 6.550061 6.010738 5.682053 1.777072 1.791087 0.000000 5.843674 3.072189 4.539079 2.810239 4.885054 3.354012 4.167211 2.179502 6.865910 7.271882 5.549168 4.951803 2.865803 3.441070 6.318529 4.027752 4.994101 1.106800 7.649302 6.393417 7.485377 7.737432 7.102888 8.113113 5.486097 4.834694 6.552418 5.288520 5.482548 5.548610 2.220939 3.849995 3.203007 4.176345 4.181724 2.826615 6.780763 7.026698 6.541526 4.734949 3.585366 4.807644 5.195409 6.022426 4.783312 0.000000 6.027990 3.783287 4.387102 2.818722 4.438112 3.237446 3.730789 2.167908 7.125200 7.195059 6.229819 5.544084 4.315033 3.888119 5.646707 3.818710 4.309824 1.107786 8.054355 6.776014 7.518565 7.442333 6.961705 8.178836 6.134234 5.745784 7.313540 5.889699 6.291440 5.842826 3.895216 5.330775 4.597971 4.190477 4.871961 3.233175 6.004163 6.541558 5.666849 4.808576 3.442003 4.215269 4.786859 5.235823 3.799220 1.777408 0.000000 5.503008 4.427842 4.186607 3.468335 4.804301 2.755176 4.502410 2.186079 6.922331 6.539494 5.289630 6.164709 4.256673 5.028037 6.066503 2.775851 5.508873 1.102384 7.703863 6.725687 7.488468 7.006436 6.131340 7.432249 4.935694 4.887655 6.360286 6.273780 6.856219 6.706077 3.714063 5.316953 4.194146 5.579187 5.880731 4.420348 6.697977 6.777461 6.001184 3.587492 2.048315 3.440392 6.026070 6.376375 5.239461 1.778686 1.790917 0.000000 C14H30N2Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.33419999999984 AuxInfo=1/0/N:15,17,16,18,9,10,11,12,13,14,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3/rA:48SiSiNNC3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s1;s2;s2;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4860012 0.2487903 0.2376272 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= 15576 NPrTT= 74386 LenC2= 14367 LenP2D= 43826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.14D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1238.10374433729 -1238.33721820679 -0.233473869500 -1238.76905373897 -0.431835532180 -1238.76823374234 0.000819996630 -1238.77038957244 -0.002155830100 -1238.77051170953 -0.000122137098 -1238.77052040156 -0.000008692022 -1238.77052736748 -0.000006965925 -1238.77099559261 -0.000468225133 -1238.77099759901 -0.000002006400 -1238.77099735370 0.000000245310 -1238.77099774003 -0.000000386321 -1238.77099774608 -0.000000006052 -1238.77099774833 -0.000000002254 -1238.77099774878 -0.000000000443 -1238.77099774874 0.000000000035 -1238.77099775 16 1.233120930052e+03 -6.434594665241e+03 2.200410923147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 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= 850000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.28D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.68D+02 3.83D+00. 144 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.48D-01 8.53D-02. 144 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.39D-04 1.47D-03. 61 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.07D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.94D-13 7.62D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.72D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.291 -0.111 203.629 -0.075 -0.018 183.732 452.075 -0.272 331.803 -0.306 -0.044 294.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7536.400S 2017-07-22T01:21:55.000+02:00 -65.44846 -65.44828 -13.97295 -13.97272 -9.91016 -9.91012 -9.90970 -9.90968 -9.88175 -9.88150 -9.88146 -9.88135 -9.86654 -9.86632 -9.86621 -9.86617 -9.86420 -9.86399 -5.06727 -5.06709 -3.47908 -3.47890 -3.47732 -3.47713 -3.47675 -3.47657 -0.84053 -0.77528 -0.71256 -0.65510 -0.65098 -0.63977 -0.63740 -0.62195 -0.60625 -0.60519 -0.60495 -0.60471 -0.57469 -0.56099 -0.49165 -0.44583 -0.44294 -0.44059 -0.39477 -0.38364 -0.37811 -0.36711 -0.36633 -0.36609 -0.36363 -0.35582 -0.35447 -0.35332 -0.35059 -0.34794 -0.34731 -0.34680 -0.34017 -0.33864 -0.33773 -0.33543 -0.33217 -0.32943 -0.32661 -0.32619 -0.32605 -0.30716 -0.30698 -0.29826 -0.26514 -0.26448 -0.26108 -0.25892 -0.23039 -0.19534 -0.18025 -0.12022 0.00942 0.01843 0.04803 0.05513 0.05944 0.06925 0.07818 0.07872 0.07951 0.09074 0.09501 0.09658 0.10888 0.11649 0.11760 0.12900 0.12963 0.13746 0.13925 0.14044 0.14272 0.14512 0.15037 0.15353 0.15765 0.16191 0.16214 0.16567 0.16591 0.16916 0.17211 0.18249 0.18737 0.18843 0.18940 0.19225 0.20686 0.21148 0.21265 0.21680 0.22364 0.22619 0.22732 0.23142 0.23414 0.24021 0.24113 0.24132 0.25597 0.26154 0.26256 0.28125 0.28210 0.28661 0.29330 0.29890 0.30782 0.31089 0.31472 0.31717 0.32013 0.32800 0.33365 0.34295 0.34530 0.34829 0.36267 0.36777 0.37835 0.38523 0.39656 0.39876 0.40859 0.40972 0.41931 0.42370 0.42450 0.44842 0.45563 0.47678 0.48576 0.48790 0.49540 0.50980 0.51592 0.52798 0.53377 0.53715 0.54875 0.56123 0.57240 0.57683 0.60065 0.62161 0.64106 0.65537 0.68689 0.69293 0.72726 0.74791 0.75617 0.76678 0.79997 0.83990 0.86589 0.87682 0.90184 0.92075 0.92125 0.92736 0.93243 0.95783 0.97707 0.97803 0.97921 0.98525 1.00288 1.02263 1.02913 1.04432 1.04667 1.05884 1.07994 1.08213 1.09200 1.10215 1.10471 1.11022 1.11334 1.11506 1.12428 1.13091 1.13731 1.14092 1.14407 1.15753 1.20276 1.21147 1.21859 1.21970 1.22309 1.24181 1.25890 1.27618 1.28605 1.28951 1.30493 1.31723 1.34281 1.36275 1.42009 1.63489 5.00070 5.04695 5.05585 5.07382 5.09276 5.14893 5.60263 5.67862 22.39295 22.45447 22.59482 22.61202 22.61892 22.62391 22.62591 22.63837 22.64348 22.64608 22.65426 22.66287 22.76007 22.76554 31.53256 31.65544 142.95189 143.03676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Si Si N N 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 H H H H H H H H H H H H H H H H H H 1.365661 1.368663 -0.732411 -0.733105 0.280404 0.279800 0.281229 0.281747 -1.030854 -1.018802 -1.031134 -1.029874 -1.035179 -1.020025 -0.801572 -0.801645 -0.800338 -0.803912 0.232769 0.248404 0.233263 0.239422 0.239839 0.225172 0.233079 0.248198 0.232910 0.246975 0.232317 0.234437 0.231873 0.233846 0.250388 0.239837 0.225453 0.239829 0.220731 0.222734 0.234343 0.222933 0.220940 0.234275 0.222153 0.221191 0.234432 0.224774 0.233882 0.220949 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 Si Si N N C C C C C C C C C C C C C C 1.365661 1.368663 -0.732411 -0.733105 0.280404 0.279800 0.281229 0.281747 -0.316419 -0.314370 -0.316947 -0.316146 -0.319071 -0.314906 -0.123764 -0.123497 -0.122561 -0.124306 0.00000 -7.85196825e-03 5.57303477e-04 1.65446082e-01 2.62290760e+02 -1.11253126e-01 2.03629153e+02 -7.47906296e-02 -1.77622112e-02 1.83731706e+02 -48.2516 -0.0017 -0.0016 0.0001 8.4660 11.5113 16.1341 29.8952 38.7675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.8803 29.3556 38.7007 52.5510 59.8702 67.9591 74.0937 82.3911 97.0290 109.8900 114.6128 117.9970 121.9862 126.5405 131.8199 143.7359 163.9170 169.0771 172.1403 173.4594 176.2830 182.7639 183.4613 223.4952 224.1654 230.9480 243.4002 245.7553 250.0968 300.0176 308.6820 337.0216 351.8317 384.3737 432.7762 462.4613 483.8034 497.6279 524.3258 587.9789 595.0578 605.8990 615.1629 686.3834 687.0950 690.5536 691.2300 710.0253 737.1897 738.8615 772.1715 805.0890 806.1862 810.4927 823.4815 856.0938 893.4950 897.6444 898.5197 904.5313 906.6411 931.5475 971.1555 983.2268 995.9724 1009.3404 1031.4051 1035.5472 1039.1021 1043.0264 1100.9374 1185.0937 1210.5645 1234.0626 1239.3183 1260.1329 1288.8196 1289.2550 1290.8231 1294.4270 1300.9495 1306.7178 1382.0615 1385.9059 1398.5395 1400.4450 1432.7613 1435.3651 1440.2220 1440.9444 1444.0168 1444.3786 1445.2967 1446.4267 1448.1872 1450.9140 1455.6448 1458.3382 1461.0658 1461.2344 1461.9569 1465.0734 1468.1010 1469.7505 1478.5592 1480.2967 1660.5808 1696.8477 2964.1910 2964.8544 2966.7478 2967.9041 2977.1914 2977.7236 2981.9604 2982.4900 2983.5459 2984.0669 3032.3982 3032.8177 3033.5942 3034.8736 3079.3662 3079.8951 3080.8993 3081.3727 3084.4588 3084.8801 3084.9514 3086.2977 3086.4082 3087.0587 3092.4009 3093.1561 3093.2201 3093.7969 3094.0488 3095.0518 1.4490 2.4083 2.9668 1.6138 1.7397 1.8747 1.7197 1.5712 1.1335 1.0618 1.0344 1.1159 1.1126 1.1506 1.1249 2.5012 2.3216 2.0819 2.4865 2.4456 2.2703 2.3648 2.4152 2.6613 2.6221 2.5532 2.7801 2.9139 3.0533 3.4713 2.7927 2.8784 3.0871 4.2320 3.6598 5.5583 4.3635 3.6467 4.3933 4.5887 3.4981 4.0327 4.1510 2.9723 2.9700 2.9812 2.9739 3.1083 1.1679 1.1771 2.6858 1.3854 1.3919 1.3633 1.5194 3.2331 1.5212 1.5234 1.5251 1.5186 1.5022 1.7551 2.4551 1.5023 3.2386 1.4838 1.4251 1.4988 1.4800 1.5372 2.2205 3.7641 6.6652 8.4840 8.4548 5.1216 1.2077 1.2079 1.2068 1.2052 1.1970 1.1916 1.2456 1.2923 1.2218 1.2150 1.0560 1.0570 1.0523 1.0534 1.0537 1.0540 1.0509 1.0509 1.0525 1.0515 1.0469 1.0486 1.0500 1.0495 1.0629 1.0586 1.0477 1.0475 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