Gaussian 09 GINC-KIMIK2024 CBGUSER 000200458 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.18669999999992 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22132.inp" -scrdir="/scratch/" chk=000200458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200458 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 28 16 16 16 14 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 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 6 10 11 12 7 8 9 13 14 15 10 16 17 11 18 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.6396 1.6353 1.6401 1.8727 1.4099 1.4089 1.41 1.4915 1.4913 1.4913 1.535 1.5349 1.1309 1.5457 1.1186 1.1136 1.5461 1.1185 1.1136 1.5458 1.1186 1.1137 1.1099 1.1101 1.1099 1.11 1.11 1.11 1.0965 1.0979 1.0987 1.0966 1.0982 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 13 13 14 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 4 4 4 9 9 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 10 11 12 8 9 9 13 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.1888 107.7309 109.8699 108.0681 113.2086 109.6106 134.8531 135.6076 134.7194 115.55 115.5707 115.5385 112.1033 112.1985 103.5901 111.2198 108.681 108.6665 119.7974 104.8473 109.4593 107.1435 108.6633 106.0454 119.8269 104.8799 109.3925 107.1459 108.6634 106.0489 119.8522 104.8651 109.3964 107.1353 108.6684 106.0338 112.6824 104.4794 107.2238 110.3998 112.0013 109.7377 112.5939 104.5852 107.2073 110.4141 111.9977 109.7328 112.7106 104.4563 107.2409 110.3838 111.9978 109.7342 110.6332 111.9665 112.0034 107.2163 107.4187 107.3547 110.6274 111.965 112.0129 107.2242 107.3926 107.3701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 12 12 12 13 14 15 13 14 15 13 14 15 7 22 23 8 24 25 9 26 27 10 16 17 10 16 17 11 18 19 11 18 19 12 20 21 12 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 76.1865 -40.4157 -159.7709 -39.6763 76.7075 -161.6916 77.544 -39.1371 -162.936 -53.9093 -179.9 63.0811 67.1613 -58.8294 -175.8482 -172.1079 61.9013 -55.1175 -48.7068 -168.5818 74.9806 -48.6325 -168.5438 74.9812 -49.4162 -169.2725 74.2973 -108.3065 131.4808 18.0942 31.0234 -89.1894 157.4241 31.6129 -88.6486 157.9741 -107.7302 132.0082 18.6309 -107.6072 132.1411 18.7868 31.7274 -88.5243 158.1214 173.435 -67.0337 53.623 -60.043 59.4883 -179.8549 59.5418 179.0731 -60.2701 -174.8752 65.5885 -55.0938 58.6552 -60.8812 178.4365 -60.9382 179.5254 58.8431 64.5323 -179.0728 -56.4656 -176.4121 -60.0172 62.59 -62.2389 54.156 176.7632 63.4886 179.97 -57.4213 -177.3905 -60.9091 61.6995 -63.212 53.2694 175.8781 64.3005 -179.3263 -56.7375 -176.5901 -60.2169 62.3719 -62.432 53.9411 176.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39131 LenC2= 7630 LenP2D= 25043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.20D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00266 0.00308 0.00350 0.00623 0.00716 0.00736 0.01573 0.02677 0.02725 0.03326 0.03986 0.04050 0.04106 0.04495 0.04898 0.05149 0.05280 0.05287 0.05449 0.05460 0.05568 0.05582 0.05598 0.05651 0.05880 0.06047 0.06060 0.06771 0.07190 0.08120 0.08197 0.08694 0.08708 0.08810 0.10352 0.10830 0.11386 0.11559 0.11602 0.12077 0.12284 0.12375 0.12592 0.15128 0.15588 0.15995 0.16002 0.16002 0.16021 0.16024 0.16063 0.16629 0.16996 0.18479 0.18961 0.19552 0.20431 0.20755 0.21179 0.27245 0.27331 0.27572 0.28705 0.28941 0.30385 0.31159 0.31710 0.31721 0.31943 0.32119 0.32154 0.32225 0.32232 0.32582 0.32598 0.32605 0.32610 0.32620 0.32744 0.32822 0.33823 0.33866 0.33895 0.33972 0.34068 0.34414 0.39476 0.40914 0.41245 0.43394 0.43600 0.47685 RFO step: Lambda=-6.68491554D-08. 1 2 3 0.00142424 0.00000119 0.00000000 0.00000077 0.00000025 0.00000025 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 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 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 3.33082 3.33132 3.33182 3.60123 2.73715 2.73596 2.73688 2.80729 2.80759 2.80743 2.93014 2.93011 2.09606 2.92582 2.09916 2.08721 2.92510 2.09915 2.08687 2.92529 2.09931 2.08694 2.08769 2.09953 2.08777 2.09941 2.08760 2.09954 2.09355 2.09030 2.08713 2.09361 2.08952 2.08801 2.02764 2.02938 1.76961 2.02942 1.77147 1.76423 2.15610 2.15325 2.15511 2.01823 2.01912 2.01972 1.94578 1.94339 1.84166 1.94238 1.89378 1.89268 1.88456 1.96076 1.88358 1.94269 1.90322 1.88757 1.88419 1.96146 1.88324 1.94343 1.90147 1.88846 1.88506 1.96176 1.88281 1.94277 1.90178 1.88808 1.92114 1.88292 1.91751 1.92721 1.92797 1.88623 1.91994 1.88347 1.91747 1.92688 1.92862 1.88664 1.92073 1.88286 1.91802 1.92634 1.92874 1.88631 1.92523 1.92981 1.94530 1.88254 1.89156 1.88763 1.92535 1.93105 1.94457 1.88475 1.88857 1.88780 1.54191 -0.94427 -2.83884 -0.94153 1.54463 -2.84287 1.54104 -0.94447 -2.84441 -0.93276 -3.11347 1.11975 1.16184 -1.01886 -3.06883 -3.02672 1.07577 -0.97420 -0.72180 -2.82575 1.40504 -0.72878 -2.83196 1.39805 -0.72318 -2.82579 1.40468 -2.45621 1.67812 -0.40119 1.38513 -0.76373 -2.84303 1.38070 -0.76930 -2.84992 -2.46089 1.67230 -0.40832 -2.46000 1.67322 -0.40682 1.38195 -0.76802 -2.84806 3.10462 -1.09775 1.00250 -0.99730 1.08351 -3.09942 1.08383 -3.11855 -1.01829 -3.10008 1.09868 -1.00214 1.00050 -1.08393 3.09845 -1.08129 3.11747 1.01666 0.80004 2.87711 -1.32057 2.95986 -1.24625 0.83925 -1.24230 0.83477 2.92027 0.80782 2.88461 -1.31237 2.96875 -1.23764 0.84856 -1.23297 0.84382 2.93003 0.80221 2.87839 -1.31927 2.96368 -1.24333 0.84220 -1.23872 0.83747 2.92299 0.00010 0.00005 0.00010 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00013 -0.00006 0.00008 0.00002 0.00003 0.00006 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00007 -0.00001 0.00000 -0.00008 0.00000 -0.00001 -0.00010 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00011 -0.00018 -0.00012 -0.00002 0.00000 0.00026 -0.00014 -0.00005 -0.00008 0.00008 0.00013 0.00006 -0.00012 0.00013 -0.00006 -0.00001 -0.00006 0.00013 0.00019 -0.00014 -0.00004 0.00000 -0.00007 0.00006 0.00014 -0.00015 0.00001 -0.00002 0.00000 0.00003 0.00007 -0.00013 -0.00005 0.00007 -0.00005 0.00008 0.00007 -0.00002 -0.00008 0.00004 -0.00002 0.00001 0.00006 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00007 0.00005 -0.00005 -0.00002 -0.00001 0.00005 -0.00005 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00007 -0.00006 0.00001 0.00000 0.00020 0.00034 0.00017 0.00052 0.00032 0.00062 0.00072 0.00081 0.00066 -0.00155 -0.00154 -0.00172 -0.00148 -0.00147 -0.00165 -0.00140 -0.00140 -0.00158 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0.00001 0.00000 -0.00001 0.00004 -0.00009 0.00005 0.00000 -0.00006 -0.00016 -0.00007 0.00034 0.00035 0.00057 0.00072 0.00055 0.00037 -0.00211 -0.00221 -0.00236 -0.00195 -0.00205 -0.00220 -0.00182 -0.00191 -0.00207 0.00001 0.00002 0.00008 -0.00023 -0.00028 -0.00022 -0.00077 -0.00078 -0.00073 0.00015 0.00018 0.00021 -0.00005 -0.00002 0.00002 0.00020 0.00021 0.00035 0.00043 0.00044 0.00058 0.00010 0.00011 0.00016 -0.00009 -0.00009 -0.00004 0.00003 0.00010 0.00014 0.00019 0.00026 0.00030 0.00037 0.00044 0.00048 -0.00012 -0.00001 -0.00003 -0.00017 -0.00005 -0.00007 -0.00020 -0.00008 -0.00010 0.00001 0.00005 -0.00004 -0.00005 -0.00002 -0.00011 -0.00001 0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 0.00043 0.00037 0.00038 0.00031 0.00025 0.00027 0.00037 0.00031 0.00032 3.33121 3.33159 3.33204 3.60131 2.73724 2.73597 2.73692 2.80726 2.80761 2.80748 2.93012 2.93004 2.09609 2.92568 2.09918 2.08723 2.92504 2.09916 2.08687 2.92521 2.09930 2.08696 2.08771 2.09954 2.08778 2.09941 2.08762 2.09955 2.09355 2.09028 2.08715 2.09361 2.08955 2.08798 2.02787 2.02916 1.76930 2.02947 1.77154 1.76437 2.15593 2.15309 2.15480 2.01825 2.01923 2.01974 1.94571 1.94354 1.84144 1.94240 1.89371 1.89285 1.88460 1.96068 1.88356 1.94268 1.90326 1.88759 1.88434 1.96133 1.88322 1.94340 1.90153 1.88843 1.88515 1.96160 1.88282 1.94279 1.90179 1.88811 1.92129 1.88292 1.91748 1.92713 1.92797 1.88620 1.91998 1.88342 1.91747 1.92692 1.92860 1.88661 1.92068 1.88281 1.91807 1.92639 1.92878 1.88627 1.92521 1.92989 1.94527 1.88256 1.89150 1.88764 1.92535 1.93104 1.94461 1.88466 1.88862 1.88780 1.54185 -0.94444 -2.83891 -0.94119 1.54498 -2.84230 1.54176 -0.94391 -2.84404 -0.93488 -3.11567 1.11739 1.15988 -1.02091 -3.07103 -3.02854 1.07385 -0.97627 -0.72179 -2.82574 1.40511 -0.72901 -2.83224 1.39783 -0.72395 -2.82656 1.40395 -2.45606 1.67830 -0.40098 1.38509 -0.76374 -2.84302 1.38090 -0.76909 -2.84957 -2.46046 1.67274 -0.40774 -2.45989 1.67333 -0.40667 1.38186 -0.76811 -2.84810 3.10465 -1.09766 1.00264 -0.99711 1.08377 -3.09912 1.08420 -3.11811 -1.01781 -3.10021 1.09867 -1.00217 1.00033 -1.08398 3.09837 -1.08148 3.11739 1.01656 0.80006 2.87717 -1.32061 2.95981 -1.24627 0.83914 -1.24231 0.83480 2.92021 0.80784 2.88462 -1.31237 2.96869 -1.23772 0.84848 -1.23305 0.84373 2.92993 0.80263 2.87876 -1.31889 2.96399 -1.24307 0.84246 -1.23835 0.83777 2.92331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000013 0.007544 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322499e-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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 6 10 11 12 7 8 9 13 14 15 10 16 17 11 18 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.7626 1.7629 1.7631 1.9057 1.4484 1.4478 1.4483 1.4856 1.4857 1.4856 1.5506 1.5505 1.1092 1.5483 1.1108 1.1045 1.5479 1.1108 1.1043 1.548 1.1109 1.1044 1.1048 1.111 1.1048 1.111 1.1047 1.111 1.1079 1.1061 1.1045 1.1079 1.1057 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 13 13 14 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 4 4 4 9 9 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 10 11 12 8 9 9 13 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.1753 116.2747 101.391 116.2769 101.4976 101.0827 123.5356 123.3723 123.4785 115.6363 115.6871 115.7215 111.485 111.3479 105.5191 111.2901 108.5057 108.4426 107.9771 112.343 107.9215 111.3079 109.0466 108.1495 107.9559 112.3833 107.9019 111.3503 108.9461 108.201 108.0061 112.4003 107.8768 111.3123 108.9642 108.1793 110.0733 107.8836 109.8655 110.4211 110.4647 108.0732 110.0045 107.9151 109.8631 110.4023 110.5017 108.0963 110.0498 107.8797 109.8946 110.371 110.5086 108.0774 110.3073 110.5699 111.4576 107.8614 108.3785 108.1533 110.3142 110.6412 111.4154 107.9881 108.2069 108.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 10 10 11 11 11 12 12 12 13 14 15 13 14 15 13 14 15 7 22 23 8 24 25 9 26 27 10 16 17 10 16 17 11 18 19 11 18 19 12 20 21 12 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 88.3447 -54.1029 -162.6537 -53.9457 88.501 -162.8846 88.2951 -54.114 -162.9725 -53.4435 -178.3885 64.1571 66.5683 -58.3766 -175.8311 -173.4181 61.6369 -55.8175 -41.356 -161.9038 80.5027 -41.756 -162.2596 80.1024 -41.4352 -161.9057 80.482 -140.7305 96.1489 -22.9866 79.3622 -43.7583 -162.8939 79.1081 -44.0776 -163.2883 -140.9985 95.8157 -23.395 -140.9475 95.8684 -23.3092 79.1797 -44.0044 -163.182 177.8818 -62.8967 57.439 -57.141 62.0806 -177.5838 62.0989 -178.6795 -58.3439 -177.6216 62.9497 -57.4181 57.3244 -62.1043 177.5279 -61.9531 178.6181 58.2503 45.8391 164.8465 -75.663 169.5876 -71.405 48.0854 -71.1785 47.8289 167.3193 46.2848 165.2761 -75.1931 170.0969 -70.9117 48.619 -70.6438 48.3475 167.8783 45.963 164.9195 -75.5889 169.8061 -71.2373 48.2543 -70.9732 47.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.18669999999992 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639623 0.000000 1.635328 2.652660 0.000000 1.640063 2.648787 2.650991 0.000000 3.335474 3.151434 3.141276 3.150944 0.000000 1.872673 2.877931 2.931703 2.873730 5.207350 0.000000 3.346272 2.461250 3.395329 3.671639 1.491475 5.093356 0.000000 3.353541 3.681394 2.459538 3.412519 1.491330 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-0.37251 0.04333 0.13548 -0.08466 0.08195 -0.07125 0.16199 -0.01033 0.10435 0.03903 -0.62801 -0.10180 0.03207 0.17712 -0.26276 0.20579 0.34068 0.13986 -0.01583 0.14594 0.27553 -0.10317 -0.08540 0.55805 0.30691 0.68288 0.09860 0.55629 -0.68256 -0.40313 0.20327 0.29727 0.10214 -0.34133 0.24692 -0.21575 -0.25296 0.34896 -0.72537 0.83720 -0.42541 0.51296 0.58684 -1.17692 -0.08449 0.29692 -1.10159 -0.74577 0.97112 0.07235 0.26946 -0.01390 0.72830 0.04412 -0.29238 0.15149 0.50790 0.11014 -0.21375 0.03071 -0.04189 -0.02989 -0.09560 0.07298 0.01927 -0.03479 -0.00313 -0.00192 -0.08800 0.02667 0.01089 0.00069 -0.07282 0.09148 -0.00098 -0.02273 0.00067 -0.00210 0.00286 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74950 1.22062 0.89598 1.08461 0.82039 0.08832 1.97975 1.97196 1.97211 0.00737 0.01328 0.01329 0.50420 0.36836 0.36798 0.14221 0.10436 0.11959 1.13200 0.85989 0.90128 0.90466 1.07468 1.24334 1.22194 0.33261 0.46535 0.44430 1.13199 0.85991 0.90024 0.90329 1.11463 1.25813 1.17039 0.37988 0.50057 0.36247 1.13201 0.85988 0.90213 0.90307 1.09287 1.17232 1.27385 0.34914 0.36912 0.52145 1.15937 0.83093 0.82794 0.71935 1.23718 0.88768 0.88993 0.46309 0.04505 0.04793 1.17422 0.81429 0.69782 0.71719 0.91109 0.86305 0.89329 0.18768 0.06609 0.17689 1.17435 0.81422 0.73212 0.62498 0.91385 0.82348 0.88933 0.17292 0.12128 0.12386 1.17435 0.81422 0.73214 0.62455 0.89898 0.93219 0.79536 0.14647 0.18130 0.09069 1.17435 0.81422 0.73210 0.62497 0.90691 0.82353 0.89612 0.15679 0.08704 0.17581 1.17442 0.81419 0.74840 0.58465 0.73109 0.96262 0.89179 0.06279 0.17788 0.10445 1.17442 0.81419 0.74871 0.58480 0.75983 0.91857 0.90715 0.07126 0.13061 0.14237 1.17442 0.81419 0.74839 0.58375 0.74558 0.88278 0.95756 0.05697 0.11718 0.17167 1.17423 0.81432 0.72394 0.68496 0.91019 0.87487 0.92957 0.21039 0.14592 0.22372 1.17423 0.81432 0.72417 0.68456 0.90835 0.90244 0.90365 0.20656 0.18833 0.18278 0.50094 0.25674 0.51084 0.27104 0.51218 0.27662 0.51080 0.27057 0.51216 0.27626 0.51082 0.27138 0.51208 0.27630 0.51306 0.27863 0.51682 0.29395 0.51307 0.27818 0.51687 0.29352 0.51298 0.27856 0.51701 0.29450 0.51484 0.26850 0.51250 0.26496 0.51217 0.24727 0.51475 0.26891 0.51212 0.26108 0.51275 0.25227 1.7036 -0.0595 -0.2449 1.7221 -92.5822 -90.3552 -90.1290 0.0897 0.2107 0.0451 -1.5601 0.6669 0.8932 0.0897 0.2107 0.0451 1.1551 -2.7513 -1.0321 23.6970 0.0323 6.8861 21.9148 -2.9662 -0.5329 -0.6242 -2408.4392 -807.7027 -692.4365 -10.7905 -2.9631 -3.2584 18.9510 -1.1059 23.5297 -529.0142 -506.0564 -251.9696 8.4723 5.7432 -6.4357 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 0 198.18669999999992 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762595 0.000000 1.762857 2.992608 0.000000 1.763123 2.994449 2.994708 0.000000 2.456862 2.727364 2.728889 2.728304 0.000000 1.905689 2.839931 2.842283 2.834078 4.362540 0.000000 3.128829 2.456527 3.560838 3.770973 1.485556 4.898267 0.000000 3.126214 3.767630 2.454679 3.559442 1.485710 4.896073 2.514767 0.000000 3.127724 3.559907 3.770733 2.455830 1.485628 4.893647 2.515399 2.516003 0.000000 2.832940 1.448435 3.874103 3.591144 2.454342 4.229914 1.548275 3.716126 3.167278 0.000000 2.830499 3.584257 1.447810 3.874998 2.453828 4.231252 3.163244 1.547898 3.717895 4.001118 0.000000 2.832547 3.874862 3.590460 1.448293 2.454623 4.225198 3.717878 3.166322 1.547999 4.007483 4.007460 0.000000 2.863633 3.171687 3.326282 4.236228 5.139977 1.550561 5.356425 5.546055 5.974977 4.607229 4.558746 5.563795 0.000000 2.861324 4.242925 3.227165 3.255153 5.133862 1.550550 5.981576 5.371801 5.505310 5.560577 4.662519 4.494344 2.560145 0.000000 2.448075 3.003883 3.785667 2.918341 4.778294 1.109189 5.209930 5.564649 5.075237 4.289912 5.113760 4.364811 2.174007 2.173170 0.000000 4.140905 3.418948 4.591231 4.492401 2.166902 5.926303 1.110828 3.106501 2.715268 2.209304 4.046024 4.162574 6.433658 6.993192 6.147682 0.000000 3.479837 2.795083 3.460277 4.479476 2.106325 5.138234 1.104506 2.529618 3.418208 2.175596 2.792600 4.523831 5.322551 6.210006 5.614978 1.793945 0.000000 4.140133 4.492225 3.418341 4.589628 2.167529 5.927047 2.717008 1.110823 3.105670 4.163704 2.209503 4.046660 6.454041 6.455779 6.587761 2.999265 2.521917 0.000000 3.472049 4.473252 2.787149 3.454935 2.106070 5.126918 3.418272 1.104324 2.532681 4.521719 2.173825 2.795013 5.983305 5.315673 5.783008 3.905819 3.602023 1.794377 0.000000 4.140906 4.590285 4.494232 3.418751 2.167730 5.923622 3.105731 2.718546 1.110907 4.048542 4.165602 2.209175 6.997065 6.413550 6.151493 2.995871 3.903182 2.997611 2.527625 0.000000 3.475842 3.457424 4.477169 2.791373 2.105703 5.127699 2.531056 3.418719 1.104363 2.796830 4.522045 2.174178 6.175515 5.936097 5.098346 2.521471 3.603206 3.904490 3.604718 1.794230 0.000000 3.718341 2.073939 4.624712 4.650323 3.408157 4.885090 2.193460 4.520856 4.205266 1.104756 4.657363 5.111585 4.956548 6.315862 4.918806 2.631160 2.444148 4.807147 5.432416 5.002876 3.769472 0.000000 3.253039 2.103812 4.570379 3.486335 2.844080 4.561983 2.198722 4.284257 3.009885 1.111024 4.804895 3.800319 5.170778 5.845724 4.382698 2.488498 3.093693 4.761782 4.916479 3.892096 2.294322 1.793439 0.000000 3.717997 4.643914 2.073836 4.629705 3.408503 4.887915 4.200374 2.192920 4.525213 5.105145 1.104800 4.668665 5.162779 5.026584 5.857655 4.999362 3.762092 2.627859 2.444784 4.811289 5.435022 5.739715 5.896417 0.000000 3.246884 3.473253 2.103191 4.566764 2.839855 4.563365 3.000585 2.198815 4.281364 3.786638 1.110960 4.806372 4.566012 5.238038 5.420789 3.885401 2.285655 2.492395 3.093325 4.760294 4.910713 4.197099 4.754467 1.793685 0.000000 3.718230 4.626311 4.649744 2.073735 3.408069 4.878507 4.522539 4.204170 2.192544 4.665052 5.111510 1.104713 6.306937 5.076047 4.805280 4.805195 5.434306 5.000602 3.767891 2.629153 2.442551 5.748743 4.212397 5.752580 5.896688 0.000000 3.252712 4.570425 3.485520 2.104057 2.844354 4.560310 4.285078 3.008647 2.199043 4.809713 3.801129 1.111029 5.874711 4.515044 4.894457 4.760495 4.916952 3.889367 2.291816 2.490005 3.093198 5.900344 4.766813 4.217423 4.765345 1.793456 0.000000 3.852161 4.172385 4.316655 5.024152 6.204558 2.196346 6.437488 6.607424 6.954282 5.601595 5.591275 6.410685 1.107858 2.788919 2.528621 7.502545 6.419917 7.535654 6.979945 7.989196 7.123187 5.900370 6.083319 6.109360 5.618774 7.065412 6.704810 0.000000 3.081939 3.551058 2.914943 4.609272 5.126336 2.198410 5.391479 5.241230 6.135036 4.918067 4.024458 5.796788 1.106138 2.831889 3.099473 6.498789 5.165334 6.087631 5.696552 7.071177 6.490924 5.254116 5.643143 4.466102 3.980911 6.662155 5.938676 1.789586 0.000000 3.045514 2.698745 3.719221 4.518526 5.068962 2.208397 4.978676 5.645043 5.969484 4.038540 4.754147 5.802866 1.104464 3.528387 2.519662 6.009103 4.919762 6.454741 6.244222 7.014138 6.015023 4.184546 4.641036 5.502940 4.549775 6.536378 6.264823 1.794092 1.790151 0.000000 3.850462 5.034702 4.241912 4.229210 6.199464 2.196446 6.966155 6.462431 6.554641 6.408171 5.677357 5.507558 2.790484 1.107888 2.526795 7.987245 7.173120 7.537760 6.417424 7.483024 6.915768 7.080288 6.665551 5.996260 6.178476 5.991353 5.552078 2.560425 3.163835 3.801464 0.000000 3.080405 4.566622 2.798012 3.691151 5.120596 2.198997 6.035526 5.050199 5.661348 5.852201 4.146850 4.737984 2.832978 1.105724 3.099117 7.073541 6.107807 6.090264 4.963126 6.472270 6.255318 6.595945 6.289900 4.302856 4.763436 5.463800 4.540741 3.162294 2.655942 3.854489 1.790716 0.000000 3.041797 4.570518 3.567148 2.796903 5.058435 2.208207 6.077087 5.349017 5.137633 5.737123 4.924256 3.904105 3.528465 1.104930 2.517673 6.998570 6.460760 6.458202 5.105999 5.982512 5.586428 6.615097 5.854300 5.283408 5.656485 4.326048 3.878866 3.800290 3.853828 4.386250 1.792554 1.790302 0.000000 0.9123858 0.5273877 0.5020916 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39131 LenC2= 7659 LenP2D= 25176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -922.972615038589 -923.056246340039 -0.083631301450 -923.311192104275 -0.254945764236 -923.319431811282 -0.008239707007 -923.323895071125 -0.004463259843 -923.324036440452 -0.000141369327 -923.324046285316 -0.000009844864 -923.324047411796 -0.000001126480 -923.323980006909 0.000067404887 -923.323981026638 -0.000001019728 -923.323980936320 0.000000090317 -923.323981093055 -0.000000156735 -923.323981095377 -0.000000002321 -923.323981095718 -0.000000000342 -923.323981095741 -0.000000000023 -923.323981095739 0.000000000002 -923.323981096 16 9.199244377911e+02 -4.564753535547e+03 1.524418557089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70238293e-01 -2.34001620e-02 -9.63402480e-02 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 14 8 8 8 7 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 -0.027959958 0.001267637 0.005667671 -0.013309121 -0.029275309 0.017290195 -0.018241173 0.000840979 -0.033026874 -0.011949770 0.029237754 0.018149108 -0.039594247 0.000704083 0.003349768 0.000258003 0.004081065 0.012695406 0.024857637 -0.009114574 0.006538178 0.022981223 -0.003612522 -0.013647448 0.024662502 0.011710021 0.000900379 0.005223573 -0.002740610 0.003425052 0.004738110 -0.002781525 -0.004553073 0.004919198 0.004604700 -0.000791017 0.000209821 -0.005665071 0.002679969 0.000015876 0.005430261 -0.001588515 -0.000083108 -0.003679131 -0.011169086 -0.005414014 -0.004694806 0.002059305 0.001199836 0.005141014 0.003748609 -0.005891561 0.001151173 -0.004481471 0.000860932 -0.005861008 0.002531290 -0.005088533 0.003787847 0.003815826 0.000318043 0.000751584 -0.006429859 0.009203243 0.002830382 0.001370034 0.005548476 -0.004291387 0.002326928 0.008898875 -0.003611029 0.000596920 0.005000031 -0.000410252 -0.005383677 0.008545539 0.000286786 -0.004557896 0.005889774 0.004406848 0.001483222 -0.006654421 0.001159453 0.001405356 0.001432202 -0.000351735 -0.005602063 0.002257266 -0.002537073 0.002856919 -0.006613260 -0.000195224 0.001914657 0.001601667 -0.002811936 -0.004446290 0.002177340 0.004241604 0.000872476 0.039594247 0.010134314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.368512766581 -923.368519328952 -0.000006562371 -923.368519166728 0.000000162224 -923.368519378044 -0.000000211316 -923.368519381244 -0.000000003201 -923.368519381580 -0.000000000336 -923.368519381607 -0.000000000027 -923.368519381601 0.000000000006 -923.368519382 8 9.191359632033e+02 -4.559792565771e+03 1.522578183851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.501012 -18.739476 -18.739448 -18.739299 -14.035583 -9.948697 -9.948690 -9.948508 -9.943209 -9.943168 -9.943139 -9.864724 -9.855319 -9.855290 -5.112863 -3.524926 -3.524858 -3.521212 -0.918638 -0.893031 -0.892844 -0.858366 -0.694810 -0.694756 -0.678107 -0.639246 -0.583595 -0.571783 -0.570754 -0.533676 -0.494849 -0.463279 -0.460684 -0.460330 -0.434269 -0.423326 -0.423067 -0.393059 -0.389900 -0.389659 -0.371798 -0.366747 -0.358004 -0.350431 -0.340652 -0.331227 -0.329541 -0.320399 -0.305673 -0.280100 -0.267525 -0.266019 -0.244622 -0.242790 -0.234754 -0.220367 -0.219686 -0.219368 -0.199276 0.022969 0.065330 0.065432 0.068473 0.075605 0.075762 0.083551 0.096822 0.096945 0.097315 0.117164 0.137974 0.139095 0.141429 0.142894 0.147376 0.155498 0.157150 0.164047 0.168311 0.176559 0.183360 0.185642 0.196766 0.200854 0.203187 0.208742 0.212504 0.218693 0.222389 0.228193 0.240763 0.243317 0.253189 0.267569 0.271890 0.277612 0.291523 0.305169 0.308252 0.313229 0.322119 0.334542 0.341626 0.352922 0.353834 0.369319 0.381467 0.383208 0.387453 0.407179 0.407655 0.415996 0.427264 0.440866 0.444928 0.453276 0.470885 0.494285 0.497388 0.509936 0.516940 0.563941 0.585065 0.621558 0.733480 0.739187 0.767002 0.813000 0.833051 0.839880 0.863378 0.876453 0.882270 0.885217 0.916719 0.935832 0.941171 0.952416 0.967860 0.988240 1.011758 1.019067 1.035939 1.069142 1.074544 1.082135 1.084210 1.087445 1.110504 1.124042 1.134511 1.141459 1.160889 1.165699 1.181260 1.188380 1.199705 1.205788 1.248130 1.290665 1.313663 1.330074 1.334613 1.357504 1.542575 1.638464 1.643602 1.804922 5.009749 5.037469 5.214944 5.632702 22.484015 22.496490 22.497973 22.581060 22.595369 22.604863 22.605865 22.661820 22.691706 31.513919 41.512259 41.518275 41.593640 142.975178 92.157320 29.118219 29.118372 29.118344 22.049711 15.959427 15.959983 15.959710 15.957744 15.957772 15.957951 15.958500 15.957368 15.957761 13.070040 12.103237 12.103832 12.106030 2.229547 2.560149 2.560203 2.055992 1.626844 1.626736 1.357689 1.650801 1.359950 1.584068 1.575804 1.569271 1.424757 1.478665 1.185287 1.206571 1.217262 1.415377 1.424583 1.178691 1.436684 1.415445 1.197478 1.426532 1.304020 1.071759 1.176702 1.366277 1.418928 1.161590 1.008564 2.047159 1.251056 1.253494 2.066196 2.027281 1.577323 2.069606 2.177511 2.184202 2.070605 2.431736 1.786154 1.727633 1.538499 1.205413 1.200724 1.845240 1.364990 1.353037 1.375912 1.651872 1.179977 1.149845 1.379203 1.511174 1.119886 1.318962 1.355057 1.140473 1.142590 1.469831 1.164691 1.536815 1.302513 1.498794 1.565499 1.369257 1.126157 1.109343 1.228742 1.469558 1.618256 1.787841 1.527463 1.294140 1.375714 1.184328 1.739597 1.562776 1.558303 1.580458 1.556743 1.685626 2.618964 1.973216 2.299153 1.860168 2.067834 2.291399 2.065359 2.233174 2.170506 2.156301 2.020025 2.103893 1.961112 1.736737 2.118075 1.597751 1.905968 2.358515 1.925442 2.232847 2.227591 2.130275 2.545611 2.560120 2.941769 2.788437 2.802135 2.839794 2.951609 2.998829 2.986965 2.988769 2.954817 2.948540 2.936395 2.898344 3.036937 2.964862 2.904510 3.010777 2.843462 2.815098 2.712362 2.754857 2.808805 2.785615 2.606771 2.632296 2.638788 2.675786 2.703922 2.744518 2.710416 2.810624 2.822158 2.838285 3.305138 2.677530 3.067600 2.858328 3.006293 2.862378 3.780900 4.896030 4.926170 5.491103 9.688503 9.685560 9.899943 22.060078 57.403097 57.408473 57.408499 57.400805 57.389561 57.384274 57.384249 57.396850 57.376366 80.072698 105.850738 105.849851 105.840460 369.925392 9.191359632033D+02 PT3464.200S Sun Nov 5 04:49:21 2017 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 Si O O O N 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 1.576138 -0.580052 -0.581511 -0.575822 -0.108439 -0.501608 -0.390388 -0.390255 -0.391842 -0.252287 -0.251918 -0.252496 -0.692124 -0.689402 0.242324 0.218125 0.211200 0.218628 0.211572 0.217795 0.211619 0.208307 0.189235 0.208748 0.189606 0.208464 0.188490 0.216669 0.222541 0.240565 0.216341 0.226796 0.234980 0.00000 -9.94870 -9.94869 -9.94851 -9.94321 -9.94317 -9.94314 -9.86472 -9.85532 -9.85529 -5.11286 -3.52493 -3.52486 -3.52121 -0.91864 -0.89303 -0.89284 -0.85837 -0.69481 -0.69476 -0.67811 -0.63925 -0.58360 -0.57178 -0.57075 -0.53368 -0.49485 -0.46328 -0.46068 -0.46033 -0.43427 -0.42333 -0.42307 -0.39306 -0.38990 -0.38966 -0.37180 -0.36675 -0.35800 -0.35043 -0.34065 -0.33123 -0.32954 -0.32040 -0.30567 -0.28010 -0.26753 -0.26602 -0.24462 -0.24279 -0.23475 -0.22037 -0.21969 -0.21937 -0.19928 0.02297 0.06533 0.06543 0.06847 0.07560 0.07576 0.08355 0.09682 0.09694 0.09731 0.11716 0.13797 0.13909 0.14143 0.14289 0.14738 0.15550 0.15715 0.16405 0.16831 0.17656 0.18336 0.18564 0.19677 0.20085 0.20319 0.20874 0.21250 0.21869 0.22239 0.22819 0.24076 0.24332 0.25319 0.26757 0.27189 0.27761 0.29152 0.30517 0.30825 0.31323 0.32212 0.33454 0.34163 0.35292 0.35383 0.36932 0.38147 0.38321 0.38745 0.40718 0.40766 0.41600 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74956 1.22054 0.89726 1.08356 0.82659 0.15295 1.97573 1.96964 1.96980 0.00968 0.01331 0.01333 0.45394 0.36181 0.36093 0.15860 0.12316 0.13586 1.13229 0.85959 0.92463 0.93457 1.04334 1.20561 1.19040 0.32447 0.47233 0.45515 1.13229 0.85959 0.92403 0.93555 1.08882 1.24077 1.11029 0.36854 0.49004 0.39247 1.13230 0.85958 0.92527 0.93238 1.06994 1.11403 1.25489 0.34648 0.39512 0.50833 1.15935 0.83100 0.81497 0.74104 1.18406 0.91707 0.92034 0.48583 0.09355 0.09816 1.17427 0.81426 0.69925 0.71908 0.90372 0.84983 0.89333 0.21136 0.06510 0.17701 1.17435 0.81421 0.73539 0.61722 0.91515 0.82310 0.88977 0.16035 0.11813 0.12003 1.17435 0.81420 0.73542 0.61709 0.91635 0.94542 0.76635 0.14308 0.20436 0.05043 1.17435 0.81420 0.73540 0.61720 0.90705 0.80324 0.91777 0.14193 0.05144 0.20498 1.17442 0.81421 0.74473 0.59319 0.72708 0.96122 0.89213 0.05471 0.20332 0.10522 1.17442 0.81422 0.74485 0.59367 0.75245 0.91426 0.91452 0.06117 0.13712 0.16476 1.17442 0.81421 0.74472 0.59324 0.74137 0.88805 0.95153 0.05406 0.12232 0.18803 1.17427 0.81432 0.72297 0.69163 0.90006 0.87085 0.92398 0.21121 0.15344 0.22926 1.17427 0.81432 0.72305 0.69083 0.89858 0.89647 0.89974 0.20987 0.19212 0.19184 0.51067 0.24628 0.51235 0.27010 0.51524 0.25309 0.51235 0.27026 0.51523 0.25287 0.51230 0.27054 0.51525 0.25287 0.51483 0.26471 0.51571 0.29410 0.51483 0.26484 0.51579 0.29400 0.51481 0.26468 0.51579 0.29407 0.51155 0.28445 0.50953 0.26919 0.50997 0.25109 0.51155 0.28447 0.50924 0.26250 0.51023 0.25774 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 Si O O O N 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 1.523751 -0.542382 -0.542396 -0.538321 -0.245364 -0.507212 -0.367702 -0.367056 -0.367569 -0.270231 -0.271423 -0.271940 -0.691996 -0.691102 0.243048 0.217546 0.231671 0.217388 0.231900 0.217162 0.231878 0.220457 0.190190 0.220338 0.190214 0.220514 0.190139 0.203998 0.221282 0.238941 0.203980 0.228263 0.232035 0.00000 2.47496201e+00 -5.01877826e-02 -2.51670203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2907 -0.1276 -0.6397 6.3245 -87.9196 -91.8099 -91.4153 0.0677 -0.3080 0.0929 2.4620 -1.4283 -1.0337 0.0677 -0.3080 0.0929 58.9000 -3.0221 -6.5258 35.1726 -0.1509 4.9785 32.2940 -4.1978 -2.9767 -1.0339 -2107.9725 -880.2775 -751.0793 -13.2850 -26.1392 -2.3037 17.2107 -18.6991 23.4880 -507.7261 -481.0453 -275.4502 8.7858 4.8088 -8.8090 0 -923.3685194 5.005E-9 2.539E-5 1.8304202,-1.0619215,-0.7684987,0.0503315,-0.2290129,0.0690753 C01 [X(C9H19N1O3Si1)] 2.474962 -0.0501878 -0.2516702 @ -0.000073418 -0.000005101 -0.000096221 -0.000004451 -0.000060559 0.000100644 0.000036980 -0.000000608 -0.000053894 0.000019143 0.000089025 0.000052343 0.000057410 -0.000011477 0.000015268 -0.000025809 -0.000008628 -0.000021094 -0.000043265 0.000007568 0.000017222 -0.000039126 -0.000006525 0.000022731 -0.000045207 0.000004602 0.000005902 0.000017298 -0.000005883 -0.000028856 0.000011468 0.000008897 -0.000000608 0.000022041 -0.000015839 0.000004331 0.000000077 0.000024298 -0.000028205 0.000010663 0.000013247 0.000005248 0.000009580 -0.000014325 0.000001361 0.000003349 -0.000003598 0.000014978 0.000007127 -0.000006475 0.000005507 0.000016249 -0.000001059 0.000013858 0.000018195 0.000001654 0.000007556 0.000006042 -0.000007779 0.000013880 -0.000001518 -0.000002199 0.000019835 -0.000010276 -0.000010871 -0.000000713 -0.000012201 -0.000006338 0.000004578 0.000006920 0.000004327 -0.000000218 0.000009162 0.000003121 0.000000283 -0.000005785 0.000002597 0.000011976 0.000008438 0.000003543 0.000008191 -0.000000337 0.000002539 -0.000021527 -0.000000871 -0.000000412 -0.000013391 -0.000007366 -0.000001295 -0.000015938 0.000003944 0.000000843 -0.000020623 0.000006639 0.000005307 -0.000013979 -0.000001096 -0.000002594 -0.000010425 198.18669999999992 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000200458 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H19NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18669999999992 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29143.inp" -scrdir="/scratch/" chk=000200458-Freq.chk nprocshared=4 mem=7GB #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 000200458 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 28 16 16 16 14 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 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000506 0.000110 0.061231 0.015139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.206074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.7099011043 186 424 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18669999999992 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762596 0.000000 1.762857 2.992608 0.000000 1.763123 2.994449 2.994707 0.000000 2.456862 2.727365 2.728889 2.728304 0.000000 1.905689 2.839931 2.842283 2.834078 4.362540 0.000000 3.128829 2.456528 3.560838 3.770973 1.485556 4.898268 0.000000 3.126214 3.767630 2.454678 3.559442 1.485711 4.896073 2.514768 0.000000 3.127724 3.559908 3.770734 2.455830 1.485628 4.893647 2.515399 2.516004 0.000000 2.832941 1.448435 3.874102 3.591144 2.454341 4.229914 1.548275 3.716126 3.167278 0.000000 2.830499 3.584257 1.447810 3.874997 2.453828 4.231252 3.163244 1.547898 3.717896 4.001118 0.000000 2.832547 3.874862 3.590460 1.448293 2.454623 4.225198 3.717877 3.166322 1.547998 4.007483 4.007460 0.000000 2.863633 3.171687 3.326282 4.236228 5.139977 1.550562 5.356426 5.546055 5.974978 4.607229 4.558745 5.563795 0.000000 2.861324 4.242925 3.227165 3.255154 5.133862 1.550550 5.981576 5.371801 5.505310 5.560578 4.662518 4.494344 2.560145 0.000000 2.448074 3.003883 3.785667 2.918341 4.778294 1.109188 5.209930 5.564649 5.075237 4.289912 5.113759 4.364811 2.174007 2.173169 0.000000 4.140906 3.418948 4.591232 4.492401 2.166902 5.926304 1.110828 3.106502 2.715269 2.209304 4.046024 4.162574 6.433658 6.993192 6.147682 0.000000 3.479837 2.795083 3.460277 4.479475 2.106325 5.138233 1.104507 2.529618 3.418208 2.175596 2.792600 4.523830 5.322552 6.210006 5.614978 1.793944 0.000000 4.140133 4.492225 3.418341 4.589627 2.167529 5.927047 2.717007 1.110823 3.105670 4.163704 2.209504 4.046659 6.454040 6.455779 6.587760 2.999265 2.521916 0.000000 3.472050 4.473253 2.787149 3.454935 2.106071 5.126918 3.418272 1.104324 2.532682 4.521719 2.173826 2.795013 5.983306 5.315674 5.783008 3.905819 3.602023 1.794377 0.000000 4.140906 4.590285 4.494231 3.418750 2.167730 5.923622 3.105730 2.718547 1.110907 4.048542 4.165602 2.209174 6.997065 6.413550 6.151492 2.995872 3.903182 2.997611 2.527625 0.000000 3.475842 3.457424 4.477169 2.791373 2.105703 5.127699 2.531055 3.418720 1.104363 2.796830 4.522045 2.174178 6.175515 5.936098 5.098346 2.521470 3.603205 3.904490 3.604719 1.794230 0.000000 3.718341 2.073939 4.624711 4.650323 3.408157 4.885090 2.193460 4.520856 4.205266 1.104756 4.657363 5.111585 4.956548 6.315863 4.918806 2.631160 2.444148 4.807146 5.432417 5.002876 3.769471 0.000000 3.253039 2.103812 4.570379 3.486335 2.844080 4.561983 2.198722 4.284258 3.009885 1.111024 4.804895 3.800319 5.170779 5.845725 4.382698 2.488498 3.093694 4.761782 4.916480 3.892096 2.294322 1.793440 0.000000 3.717997 4.643915 2.073837 4.629705 3.408504 4.887916 4.200375 2.192920 4.525214 5.105145 1.104800 4.668666 5.162780 5.026585 5.857655 4.999363 3.762092 2.627859 2.444784 4.811289 5.435022 5.739715 5.896417 0.000000 3.246885 3.473254 2.103191 4.566764 2.839855 4.563366 3.000585 2.198814 4.281364 3.786638 1.110959 4.806371 4.566012 5.238038 5.420789 3.885402 2.285655 2.492395 3.093325 4.760294 4.910713 4.197099 4.754468 1.793684 0.000000 3.718230 4.626311 4.649743 2.073734 3.408068 4.878506 4.522538 4.204170 2.192543 4.665052 5.111510 1.104713 6.306937 5.076047 4.805279 4.805195 5.434305 5.000602 3.767891 2.629152 2.442552 5.748743 4.212397 5.752581 5.896688 0.000000 3.252712 4.570425 3.485520 2.104057 2.844355 4.560310 4.285078 3.008648 2.199043 4.809713 3.801130 1.111029 5.874711 4.515044 4.894457 4.760496 4.916953 3.889367 2.291817 2.490005 3.093199 5.900345 4.766814 4.217424 4.765345 1.793455 0.000000 3.852161 4.172385 4.316655 5.024153 6.204559 2.196346 6.437489 6.607423 6.954283 5.601595 5.591275 6.410686 1.107859 2.788919 2.528621 7.502546 6.419918 7.535654 6.979945 7.989196 7.123188 5.900370 6.083319 6.109360 5.618775 7.065412 6.704810 0.000000 3.081938 3.551058 2.914943 4.609272 5.126335 2.198410 5.391479 5.241229 6.135035 4.918067 4.024457 5.796788 1.106137 2.831888 3.099472 6.498789 5.165334 6.087630 5.696552 7.071176 6.490924 5.254116 5.643143 4.466102 3.980911 6.662154 5.938676 1.789586 0.000000 3.045514 2.698745 3.719220 4.518526 5.068962 2.208397 4.978677 5.645042 5.969484 4.038541 4.754147 5.802866 1.104463 3.528386 2.519662 6.009103 4.919763 6.454741 6.244222 7.014137 6.015023 4.184547 4.641036 5.502940 4.549776 6.536377 6.264823 1.794092 1.790151 0.000000 3.850462 5.034702 4.241913 4.229210 6.199465 2.196446 6.966156 6.462431 6.554641 6.408171 5.677357 5.507558 2.790485 1.107888 2.526795 7.987246 7.173120 7.537760 6.417424 7.483024 6.915768 7.080289 6.665551 5.996260 6.178477 5.991352 5.552078 2.560425 3.163835 3.801464 0.000000 3.080404 4.566621 2.798012 3.691151 5.120596 2.198997 6.035525 5.050198 5.661348 5.852200 4.146849 4.737983 2.832978 1.105724 3.099117 7.073541 6.107807 6.090263 4.963126 6.472269 6.255318 6.595945 6.289900 4.302856 4.763436 5.463800 4.540741 3.162294 2.655941 3.854489 1.790716 0.000000 3.041797 4.570518 3.567148 2.796904 5.058435 2.208207 6.077087 5.349018 5.137633 5.737123 4.924257 3.904106 3.528465 1.104930 2.517673 6.998570 6.460761 6.458202 5.106000 5.982512 5.586428 6.615098 5.854300 5.283409 5.656485 4.326048 3.878866 3.800290 3.853827 4.386250 1.792553 1.790302 0.000000 C9H19NO3Si 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 0 198.18669999999992 AuxInfo=1/0/N:13,14,7,8,9,10,11,12,6,5,2,3,4,1/E:(1,2)(3,4,5)(6,7,8)(11,12,13)/rA:33SiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s5;s5;s2s7;s3s8;s4s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9123859 0.5273877 0.5020916 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= 8001 NPrTT= 39131 LenC2= 7659 LenP2D= 25176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -923.028096866211 -923.086252568814 -0.058155702603 -923.339572046488 -0.253319477674 -923.358439296450 -0.018867249962 -923.368189157129 -0.009749860679 -923.368505108179 -0.000315951050 -923.368521988016 -0.000016879837 -923.368524213873 -0.000002225857 -923.368571702775 -0.000047488903 -923.368572006638 -0.000000303862 -923.368572035304 -0.000000028666 -923.368572155621 -0.000000120317 -923.368572158040 -0.000000002419 -923.368572158346 -0.000000000306 -923.368572158382 -0.000000000035 -923.368572158405 -0.000000000023 -923.368572158 16 9.191356305269e+02 -4.559791971177e+03 1.522577867387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.26D+02 3.60D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 1.54D+01 6.66D-01. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 3.72D-02 1.85D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 8.78D-06 2.76D-04. 51 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 9.93D-10 3.08D-06. 5 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 5.43D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.332 0.023 125.509 0.449 -0.037 119.896 211.884 0.044 201.550 -0.376 -0.094 200.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2035S Sun Nov 5 04:58:06 2017 -65.50102 -18.73948 -18.73946 -18.73930 -14.03562 -9.94869 -9.94869 -9.94851 -9.94321 -9.94317 -9.94314 -9.86473 -9.85532 -9.85529 -5.11287 -3.52493 -3.52486 -3.52122 -0.91864 -0.89303 -0.89284 -0.85838 -0.69481 -0.69476 -0.67811 -0.63925 -0.58360 -0.57178 -0.57076 -0.53368 -0.49485 -0.46329 -0.46068 -0.46034 -0.43427 -0.42333 -0.42307 -0.39306 -0.38990 -0.38966 -0.37180 -0.36675 -0.35800 -0.35044 -0.34065 -0.33123 -0.32954 -0.32040 -0.30568 -0.28010 -0.26753 -0.26602 -0.24463 -0.24279 -0.23476 -0.22038 -0.21969 -0.21937 -0.19928 0.02296 0.06532 0.06541 0.06847 0.07560 0.07575 0.08355 0.09682 0.09695 0.09730 0.11715 0.13797 0.13909 0.14142 0.14288 0.14737 0.15549 0.15714 0.16404 0.16829 0.17655 0.18335 0.18564 0.19676 0.20085 0.20319 0.20873 0.21249 0.21867 0.22238 0.22817 0.24076 0.24330 0.25319 0.26757 0.27190 0.27762 0.29149 0.30517 0.30826 0.31322 0.32211 0.33454 0.34162 0.35292 0.35383 0.36931 0.38146 0.38320 0.38746 0.40718 0.40766 0.41599 0.42724 0.44087 0.44492 0.45329 0.47085 0.49429 0.49739 0.50993 0.51689 0.56384 0.58499 0.62149 0.73349 0.73910 0.76695 0.81299 0.83305 0.83988 0.86337 0.87645 0.88227 0.88521 0.91669 0.93580 0.94118 0.95241 0.96786 0.98823 1.01174 1.01906 1.03592 1.06914 1.07454 1.08213 1.08420 1.08744 1.11050 1.12404 1.13451 1.14145 1.16088 1.16570 1.18125 1.18837 1.19969 1.20579 1.24810 1.29065 1.31365 1.33007 1.33460 1.35748 1.54257 1.63845 1.64360 1.80490 5.00975 5.03745 5.21495 5.63269 22.48401 22.49649 22.49798 22.58106 22.59537 22.60486 22.60586 22.66182 22.69170 31.51388 41.51226 41.51827 41.59364 142.97517 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 Si O O O N 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 1.522647 -0.542248 -0.542265 -0.538150 -0.245535 -0.506898 -0.367573 -0.366929 -0.367277 -0.270052 -0.271351 -0.271939 -0.692030 -0.691250 0.243093 0.217529 0.231608 0.217378 0.231870 0.217123 0.231822 0.220422 0.190155 0.220338 0.190191 0.220495 0.190141 0.204010 0.221307 0.238956 0.204013 0.228305 0.232096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O N C C C C C C C C C 1.522647 -0.542248 -0.542265 -0.538150 -0.245535 -0.263805 0.081564 0.082319 0.081668 0.140525 0.139179 0.138696 -0.027758 -0.026835 0.00000 -2.46650077e+00 -2.50351991e-03 3.28328055e-01 1.43331554e+02 2.31243829e-02 1.25509439e+02 4.48625647e-01 -3.72641643e-02 1.19896038e+02 -12.9224 -7.2597 -0.0016 -0.0012 -0.0011 15.5844 50.8908 82.4665 97.0513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8468 82.2252 96.9958 107.1090 162.5369 167.0027 185.3288 228.6520 234.7541 241.0512 255.8878 276.5888 294.3576 300.2285 325.8517 344.5208 405.9437 416.8788 418.4399 456.1168 508.2984 548.5388 579.0015 581.6658 663.3890 685.9392 688.7513 733.3934 862.6283 863.5515 879.4529 895.8802 919.6802 921.3678 923.0800 970.9188 999.0217 1041.1251 1046.8507 1049.8517 1065.5031 1069.5607 1071.6161 1090.2470 1100.1798 1154.3118 1155.5672 1173.3085 1201.5298 1217.7749 1218.3347 1248.0510 1262.5304 1267.6707 1268.5813 1288.4448 1340.7228 1345.0375 1345.2380 1357.5018 1359.6481 1361.8850 1372.4287 1388.8931 1457.7749 1458.7268 1458.9204 1468.5548 1478.5148 1480.8914 1483.2540 1483.7442 1485.8556 1493.9982 2948.5048 2949.5234 2950.2633 2958.8635 2959.4925 2964.4782 2965.1819 2967.2512 2986.9949 3043.5124 3043.7099 3043.9106 3054.2577 3057.2635 3058.7101 3063.9058 3064.8552 3078.9974 3083.7839 2.6254 4.4308 3.6794 3.7408 2.7402 2.8468 4.6170 1.0727 3.3644 2.9183 1.2185 1.9101 3.2716 2.9052 3.3079 3.8462 2.7009 3.1849 3.2163 3.4843 6.5212 2.8415 2.6998 2.7442 4.6802 9.2360 5.6452 2.8857 1.9385 1.9489 2.2869 2.4746 2.1896 2.1196 1.1580 1.3589 2.6547 1.3638 2.5128 2.2326 2.1717 4.5133 4.7523 3.7868 2.8829 1.7002 1.6969 1.8673 1.0892 1.2510 1.2449 1.1738 1.4798 1.5490 1.5437 1.3245 1.2788 1.2651 1.2617 1.2950 1.3367 1.3351 1.1846 1.1952 1.0915 1.0892 1.0880 1.0432 1.0508 1.0423 1.0783 1.0799 1.0805 1.0496 1.0662 1.0657 1.0656 1.0672 1.0673 1.0362 1.0598 1.0442 1.0820 1.0949 1.0953 1.0947 1.0986 1.0972 1.0974 1.0985 1.0984 1.1002 1.0992 0.0040 0.0177 0.0204 0.0253 0.0427 0.0468 0.0934 0.0330 0.1092 0.0999 0.0470 0.0861 0.1670 0.1543 0.2069 0.2690 0.2622 0.3261 0.3318 0.4271 0.9927 0.5037 0.5333 0.5470 1.2135 2.5604 1.5778 0.9145 0.8499 0.8563 1.0421 1.1702 1.0912 1.0601 0.5814 0.7548 1.5610 0.8710 1.6224 1.4499 1.4526 3.0420 3.2154 2.6520 2.0559 1.3347 1.3351 1.5145 0.9265 1.0931 1.0887 1.0772 1.3898 1.4666 1.4636 1.2954 1.3543 1.3484 1.3452 1.4061 1.4559 1.4589 1.3147 1.3584 1.3667 1.3655 1.3644 1.3256 1.3533 1.3468 1.3977 1.4007 1.4054 1.3803 5.4614 5.4623 5.4649 5.5051 5.5075 5.3654 5.4902 5.4169 5.6877 5.9757 5.9784 5.9758 6.0379 6.0424 6.0492 6.0757 6.0791 6.1450 6.1588 0.3184 10.5669 3.0260 3.9805 1.8993 6.2664 35.6601 1.0533 10.3612 11.2202 0.9506 4.1708 0.0245 9.7422 3.2930 3.3405 1.4256 0.1561 0.2345 4.3458 0.0720 46.6240 6.2752 5.8285 139.3907 122.4852 124.8109 16.4934 11.1883 12.0789 75.4322 23.6110 16.8593 13.3161 11.2854 0.0233 25.0236 40.3813 22.4214 10.7788 42.6355 87.2839 83.9448 153.7264 1.4072 3.9946 3.6622 3.5024 2.3216 1.3021 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