Gaussian 09 GINC-KIMIK2034 CBGUSER 000076485 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.20139999999992 0 1 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18553.inp" -scrdir="/scratch/" chk=000076485.chk nprocshared=4 mem=7GB #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 000076485 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 28 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 8 13 14 15 6 7 16 17 8 18 19 9 20 21 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.681 1.6803 1.6812 1.8691 1.4203 1.4204 1.4208 1.533 1.5304 1.0968 1.0965 1.5339 1.0979 1.0978 1.5297 1.0969 1.0967 1.0969 1.0968 1.5296 1.0968 1.0968 1.5285 1.0969 1.0969 1.5204 1.0963 1.0961 1.0945 1.0948 1.0947 1.0944 1.0955 1.0954 1.0943 1.0955 1.0955 1.0944 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 1 1 1 6 6 22 7 7 7 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 13 14 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.6129 108.3576 110.3027 109.0043 110.8928 109.6167 119.3715 119.4278 119.6723 111.1852 109.3654 109.5534 109.6901 109.7296 107.2313 113.4177 109.0124 108.957 109.3766 109.4289 106.4081 111.3339 109.4632 109.6624 109.6823 109.4517 107.1536 117.4317 107.8981 108.0213 108.5024 108.5554 105.8434 111.323 109.6372 109.4897 109.6421 109.5018 107.1533 111.3376 109.6617 109.4874 109.4745 109.6585 107.1261 111.5018 109.8583 109.8663 109.0764 109.2122 107.2234 110.2586 111.0107 110.9912 108.0757 108.0879 108.3107 108.0391 111.4462 111.1236 107.946 107.8894 110.25 108.0772 111.2463 111.2371 107.9688 107.9762 110.1975 108.0459 111.0828 111.4042 107.9328 107.9802 110.2536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 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 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 13 13 13 14 14 14 15 15 15 6 22 23 6 22 23 6 22 23 33 34 35 36 37 38 39 40 41 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 -61.7222 179.997 60.0019 -58.6413 59.2295 179.9958 179.5717 61.5401 -60.0052 59.2378 -63.6749 -177.6764 179.6016 56.6889 -57.3126 -59.9951 177.0922 63.0907 177.162 58.7318 -64.6638 -179.8879 61.7468 -61.5188 -176.7819 65.0104 -58.3301 -179.7882 -57.6709 58.0677 -58.5063 63.611 179.3496 58.7546 -179.1281 -63.3895 178.2184 -60.3474 56.9398 57.1268 178.5611 -64.1518 -60.4274 61.0069 178.294 -179.6719 -57.068 57.5147 58.4136 -178.9826 -64.3999 -57.7905 64.8133 179.396 178.608 -59.898 57.3897 57.3015 178.7955 -63.9168 -59.9905 61.5035 178.7912 -178.6487 -57.3394 59.9282 59.8601 -178.8306 -61.5629 -57.4374 63.8718 -178.8605 -178.6387 -57.59 60.1359 59.9428 -179.0084 -61.2826 -57.3154 63.7333 -178.5409 -179.9496 60.3116 -60.2081 58.5467 -61.1921 178.2882 -58.344 -178.0829 61.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 10731 NPrTT= 51752 LenC2= 8888 LenP2D= 27289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.41D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00317 0.00329 0.00361 0.00372 0.00374 0.00388 0.00494 0.01142 0.01418 0.01422 0.02347 0.03266 0.03273 0.03457 0.03459 0.03464 0.03468 0.03468 0.03552 0.03716 0.04774 0.04779 0.04807 0.04817 0.04821 0.04873 0.04994 0.05538 0.05627 0.07150 0.07767 0.07928 0.08386 0.08440 0.08445 0.08461 0.08474 0.08486 0.09162 0.09966 0.10009 0.10088 0.10530 0.10536 0.10537 0.12232 0.12265 0.12271 0.12295 0.12298 0.12304 0.12435 0.12615 0.13681 0.15907 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16052 0.16139 0.17747 0.19102 0.21375 0.21583 0.21901 0.21906 0.21911 0.21940 0.22002 0.23661 0.25000 0.25121 0.29078 0.29183 0.29440 0.29485 0.29552 0.29980 0.31040 0.33849 0.33923 0.33944 0.34027 0.34031 0.34035 0.34035 0.34041 0.34044 0.34048 0.34067 0.34087 0.34103 0.34112 0.34184 0.34188 0.34190 0.34195 0.34209 0.34245 0.34269 0.34271 0.34307 0.34312 0.34325 0.35623 0.36400 0.38261 0.38500 0.42366 0.42420 0.43498 RFO step: Lambda=-1.04044410D-07. 1 2 3 0.00119792 0.00000273 0.00000000 0.00000124 0.00000006 0.00000006 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 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 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 3.25218 3.26246 3.25231 3.57518 2.75336 2.76313 2.75338 2.92102 2.92050 2.09829 2.09827 2.93159 2.09611 2.09611 2.92074 2.09788 2.09789 2.09425 2.09424 2.92032 2.09828 2.09828 2.92141 2.09818 2.09818 2.91787 2.09636 2.09635 2.08938 2.09102 2.09103 2.08296 2.09480 2.09754 2.08318 2.09282 2.09282 2.08297 2.09757 2.09476 1.94689 1.76065 1.98113 1.94704 1.85035 1.98068 2.18594 2.18787 2.18575 1.97398 1.90741 1.90742 1.90879 1.90878 1.85360 1.96753 1.90750 1.90756 1.91609 1.91609 1.84503 1.97816 1.90746 1.90746 1.90671 1.90670 1.85318 1.98371 1.89080 1.89065 1.92279 1.92289 1.84762 1.97757 1.90725 1.90727 1.90698 1.90698 1.85370 1.97851 1.90831 1.90832 1.90565 1.90565 1.85322 1.97168 1.90479 1.90480 1.91241 1.91241 1.85402 1.94761 1.93654 1.93654 1.88152 1.88150 1.87732 1.86220 1.95018 1.95470 1.90224 1.89733 1.89583 1.86549 1.94327 1.94342 1.90844 1.90851 1.89426 1.86219 1.95483 1.95005 1.89735 1.90225 1.89581 -1.08856 3.12528 1.00043 -0.97710 0.97720 3.14141 -3.12476 1.08918 -0.99960 1.00170 -1.14157 -3.13819 -3.13834 1.00157 -0.99505 -0.99529 -3.13856 1.14800 -3.08843 1.11723 -1.01431 -3.13834 1.06165 -1.05498 3.08423 1.01002 -1.12150 -3.14154 -1.00570 1.00576 -1.01074 1.12510 3.13656 1.01084 -3.13651 -1.12504 3.14129 -1.01086 1.01027 1.01126 -3.14090 -1.11976 -1.01186 1.11917 3.14031 -3.14137 -1.01577 1.01634 1.01081 3.13641 -1.11466 -1.01028 1.11532 -3.13575 3.14151 -1.01085 1.01069 1.01006 3.14089 -1.12076 -1.01023 1.12060 -3.14105 -3.14144 -1.01092 1.01122 1.01077 3.14129 -1.11975 -1.01045 1.12007 -3.14097 -3.14132 -1.00932 1.00985 1.00986 -3.14133 -1.12215 -1.00931 1.12269 -3.14132 -3.14124 1.04331 -1.04264 1.01423 -1.08440 3.11283 -1.01350 -3.11213 1.08510 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00003 -0.00008 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00016 0.00010 0.00011 0.00026 0.00035 0.00024 0.00005 0.00004 -0.00001 -0.00002 -0.00011 0.00002 0.00002 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00023 -0.00009 0.00021 0.00018 -0.00073 0.00028 -0.00102 -0.00052 -0.00085 -0.00013 0.00010 0.00008 -0.00002 -0.00006 0.00004 0.00013 -0.00002 -0.00003 0.00004 -0.00008 -0.00005 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-0.00044 -0.00039 -0.00043 -0.00046 -0.00040 -0.00050 -0.00053 -0.00047 -0.00056 -0.00061 -0.00055 -0.00054 -0.00058 -0.00052 -0.00060 -0.00064 -0.00058 -0.00014 -0.00011 -0.00015 -0.00010 -0.00007 -0.00011 -0.00015 -0.00011 -0.00016 0.00013 0.00019 0.00011 -0.00003 0.00007 -0.00003 0.00005 -0.00007 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00012 0.00006 0.00011 -0.00012 -0.00006 0.00013 -0.00019 0.00003 -0.00015 -0.00001 -0.00010 -0.00005 0.00004 0.00011 0.00000 -0.00002 -0.00009 -0.00008 0.00004 0.00016 0.00000 0.00000 0.00007 0.00003 -0.00002 -0.00005 -0.00003 0.00014 -0.00010 -0.00012 0.00010 0.00008 -0.00011 -0.00002 -0.00003 0.00002 -0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00006 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00006 0.00006 -0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00007 -0.00002 -0.00048 -0.00032 -0.00057 0.00005 -0.00002 0.00003 0.00052 0.00069 0.00076 -0.00009 -0.00023 0.00002 -0.00021 -0.00036 -0.00011 -0.00033 -0.00047 -0.00022 -0.00015 -0.00019 -0.00013 0.00020 0.00014 0.00024 0.00017 0.00016 0.00022 0.00038 0.00035 0.00025 0.00036 0.00032 0.00022 0.00028 0.00024 0.00014 -0.00027 -0.00025 -0.00023 -0.00017 -0.00015 -0.00013 -0.00026 -0.00023 -0.00021 0.00010 0.00014 0.00011 0.00021 0.00025 0.00022 0.00011 0.00014 0.00011 0.00018 0.00012 0.00011 0.00011 0.00005 0.00003 0.00018 0.00012 0.00010 0.00001 0.00005 0.00002 0.00007 0.00011 0.00008 0.00007 0.00011 0.00008 0.00025 0.00025 0.00022 0.00022 0.00021 0.00019 0.00024 0.00024 0.00021 -0.00015 -0.00016 -0.00014 -0.00015 -0.00016 -0.00014 -0.00014 -0.00014 -0.00012 0.00027 0.00003 0.00021 0.00008 0.00034 0.00033 0.00029 -0.00002 0.00007 -0.00001 -0.00001 -0.00014 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00010 -0.00003 0.00032 0.00006 -0.00079 0.00041 -0.00121 -0.00049 -0.00100 -0.00014 0.00000 0.00004 0.00002 0.00005 0.00004 0.00011 -0.00011 -0.00011 0.00008 0.00008 -0.00005 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00005 0.00074 -0.00038 -0.00037 0.00006 0.00006 -0.00019 -0.00008 0.00000 0.00001 0.00000 0.00002 0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00011 0.00006 -0.00001 0.00003 0.00007 -0.00007 -0.00012 -0.00012 0.00007 0.00008 0.00015 -0.00004 0.00004 -0.00011 0.00003 -0.00001 0.00008 -0.00168 -0.00177 -0.00240 0.00004 0.00010 0.00011 0.00243 0.00231 0.00300 -0.00030 -0.00060 0.00000 -0.00052 -0.00083 -0.00022 -0.00075 -0.00105 -0.00045 0.00242 0.00252 0.00246 0.00043 0.00046 0.00043 -0.00249 -0.00253 -0.00259 0.00037 0.00047 0.00028 0.00030 0.00039 0.00021 0.00037 0.00047 0.00028 0.00041 0.00042 0.00045 0.00049 0.00050 0.00053 0.00040 0.00041 0.00044 -0.00021 -0.00013 -0.00029 -0.00020 -0.00012 -0.00028 -0.00022 -0.00014 -0.00030 0.00031 0.00026 0.00033 0.00030 0.00025 0.00032 0.00028 0.00023 0.00030 -0.00040 -0.00039 -0.00037 -0.00035 -0.00034 -0.00032 -0.00043 -0.00042 -0.00040 -0.00031 -0.00036 -0.00032 -0.00032 -0.00037 -0.00033 -0.00036 -0.00041 -0.00037 -0.00029 -0.00027 -0.00029 -0.00025 -0.00023 -0.00025 -0.00028 -0.00026 -0.00028 3.25245 3.26248 3.25252 3.57526 2.75370 2.76345 2.75367 2.92100 2.92057 2.09827 2.09827 2.93145 2.09614 2.09614 2.92075 2.09788 2.09788 2.09428 2.09427 2.92036 2.09827 2.09827 2.92143 2.09818 2.09817 2.91790 2.09635 2.09634 2.08938 2.09102 2.09102 2.08296 2.09479 2.09753 2.08317 2.09279 2.09279 2.08297 2.09755 2.09475 1.94699 1.76062 1.98146 1.94710 1.84956 1.98109 2.18472 2.18738 2.18475 1.97384 1.90740 1.90745 1.90880 1.90883 1.85364 1.96764 1.90739 1.90745 1.91617 1.91616 1.84497 1.97822 1.90745 1.90743 1.90669 1.90666 1.85323 1.98445 1.89042 1.89027 1.92285 1.92295 1.84743 1.97749 1.90726 1.90728 1.90698 1.90700 1.85376 1.97852 1.90831 1.90829 1.90565 1.90563 1.85326 1.97166 1.90478 1.90481 1.91239 1.91242 1.85405 1.94761 1.93654 1.93655 1.88151 1.88150 1.87733 1.86216 1.95007 1.95475 1.90223 1.89736 1.89590 1.86542 1.94316 1.94331 1.90850 1.90859 1.89442 1.86215 1.95487 1.94994 1.89738 1.90224 1.89589 -1.09024 3.12350 0.99803 -0.97706 0.97729 3.14152 -3.12233 1.09149 -0.99660 1.00140 -1.14218 -3.13819 -3.13887 1.00074 -0.99527 -0.99604 -3.13962 1.14756 -3.08601 1.11975 -1.01186 -3.13791 1.06211 -1.05455 3.08173 1.00749 -1.12409 -3.14117 -1.00524 1.00604 -1.01044 1.12550 3.13677 1.01121 -3.13604 -1.12476 -3.14148 -1.01045 1.01072 1.01175 -3.14040 -1.11923 -1.01146 1.11958 3.14075 -3.14158 -1.01590 1.01605 1.01061 3.13629 -1.11494 -1.01050 1.11517 -3.13606 -3.14136 -1.01059 1.01102 1.01037 3.14114 -1.12044 -1.00994 1.12083 -3.14075 3.14134 -1.01131 1.01085 1.01042 3.14095 -1.12007 -1.01088 1.11965 -3.14137 3.14155 -1.00969 1.00953 1.00954 3.14149 -1.12248 -1.00967 1.12229 3.14150 -3.14153 1.04305 -1.04292 1.01398 -1.08463 3.11258 -1.01378 -3.11239 1.08482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.005203 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.458982e-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 1 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 8 13 14 15 6 7 16 17 8 18 19 9 20 21 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.721 1.7264 1.721 1.8919 1.457 1.4622 1.457 1.5457 1.5455 1.1104 1.1104 1.5513 1.1092 1.1092 1.5456 1.1102 1.1102 1.1082 1.1082 1.5454 1.1104 1.1104 1.5459 1.1103 1.1103 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 1.1023 1.1085 1.11 1.1024 1.1075 1.1075 1.1023 1.11 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 1 1 1 6 6 22 7 7 7 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 13 14 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.5486 100.8779 113.5105 111.5574 106.0174 113.4848 125.2449 125.356 125.2343 113.1006 109.2863 109.2868 109.3655 109.365 106.2033 112.7311 109.2917 109.2954 109.7837 109.7838 105.7123 113.3403 109.2895 109.2895 109.2464 109.246 106.1794 113.658 108.335 108.326 110.1677 110.1736 105.8609 113.3062 109.2776 109.2785 109.262 109.2617 106.2093 113.3601 109.3383 109.3387 109.1855 109.1855 106.1818 112.9689 109.1362 109.1373 109.5732 109.573 106.2273 111.59 110.9558 110.9553 107.8033 107.8023 107.5623 106.6963 111.7369 111.996 108.9902 108.7092 108.6229 106.8847 111.3414 111.35 109.3454 109.3496 108.5333 106.6956 112.0035 111.7296 108.7104 108.9906 108.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 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 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 13 13 13 14 14 14 15 15 15 6 22 23 6 22 23 6 22 23 33 34 35 36 37 38 39 40 41 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 -62.3697 179.0651 57.3205 -55.9837 55.9892 179.9895 -179.0358 62.4054 -57.2731 57.3933 -65.4073 -179.8051 -179.8137 57.3856 -57.0121 -57.0258 -179.8265 65.7758 -176.9539 64.0127 -58.116 -179.8138 60.828 -60.4458 176.7132 57.87 -64.2573 -179.9971 -57.6226 57.6257 -57.9109 64.4636 179.7118 57.9169 -179.7085 -64.4603 -180.0173 -57.9183 57.8842 57.9408 -179.9601 -64.1577 -57.9752 64.1239 179.9263 -179.9872 -58.1993 58.2323 57.9152 179.7031 -63.8654 -57.8848 63.9031 -179.6654 -180.0045 -57.9174 57.9081 57.8725 179.9596 -64.2149 -57.8818 64.2054 -179.9691 180.0088 -57.9214 57.9388 57.913 179.9828 -64.1571 -57.8945 64.1753 -179.9645 180.0156 -57.8299 57.8603 57.8607 180.0153 -64.2945 -57.8291 64.3255 180.0157 -179.9798 59.7775 -59.7386 58.111 -62.1318 178.3521 -58.0692 -178.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.20139999999992 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74952 1.22059 0.89623 1.08424 0.82931 0.07847 1.97765 1.97426 1.97147 0.00886 0.01099 0.01332 0.46840 0.41266 0.37005 0.14996 0.07607 0.13142 1.13215 0.85974 0.91562 0.93053 1.29651 0.99352 1.20021 0.53606 0.22141 0.47582 1.13217 0.85971 0.91555 0.93162 0.99353 1.28779 1.20713 0.22138 0.53347 0.48956 1.13215 0.85974 0.91534 0.93018 1.29668 0.99299 1.20086 0.53613 0.22158 0.47672 1.17428 0.81417 0.72522 0.60439 0.86544 0.92112 0.88406 0.04228 0.20661 0.13735 1.17427 0.81421 0.72264 0.60772 0.84731 0.93084 0.88903 0.02095 0.18960 0.12048 1.17426 0.81419 0.72504 0.60374 0.86811 0.92220 0.88381 0.05018 0.21630 0.13754 1.17414 0.81428 0.69666 0.80508 0.90816 0.91573 0.91452 0.21135 0.32391 0.22256 1.17427 0.81419 0.72536 0.60167 0.86962 0.92048 0.88383 0.04676 0.21417 0.13880 1.17427 0.81421 0.72627 0.59664 0.86910 0.92058 0.88301 0.03946 0.20555 0.13654 1.17426 0.81425 0.72608 0.58822 0.86514 0.92294 0.88687 0.05016 0.20696 0.13593 1.17422 0.81433 0.72672 0.66876 0.89628 0.92237 0.90378 0.17360 0.23307 0.19039 1.17429 0.81440 0.74551 0.65631 0.96723 0.75515 0.93778 0.18622 0.08700 0.19991 1.17428 0.81439 0.74611 0.65470 0.73193 0.97281 0.95624 0.06728 0.19434 0.19907 1.17429 0.81440 0.74564 0.65599 0.96717 0.75391 0.93846 0.18591 0.08627 0.20037 0.51908 0.28540 0.51917 0.28382 0.51776 0.26951 0.51785 0.27009 0.51909 0.27966 0.51914 0.27970 0.51076 0.23516 0.51074 0.23491 0.51940 0.28081 0.51942 0.28310 0.51907 0.28498 0.51905 0.28561 0.51967 0.27969 0.51969 0.27906 0.51638 0.26644 0.51568 0.27242 0.51573 0.27252 0.51781 0.24380 0.51901 0.25963 0.51998 0.26848 0.51836 0.25149 0.51834 0.25772 0.51838 0.25769 0.51780 0.24405 0.52000 0.26849 0.51904 0.25983 -0.5106 -0.0046 -1.7573 1.8300 -100.0376 -91.8525 -111.7371 -0.0359 -4.2564 0.0474 1.1715 9.3565 -10.5281 -0.0359 -4.2564 0.0474 61.5162 0.0725 -0.7182 19.0141 -0.0865 -20.4750 -32.6805 0.0214 3.1557 -0.0414 -9876.8663 -842.4207 -445.2204 -1.2674 7.5060 -0.0781 0.0029 10.7124 0.5301 -1737.3253 -1867.3718 -219.8737 1.0186 13.1824 0.0513 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.720981 0.000000 1.726417 2.850409 0.000000 1.721047 2.653620 2.850611 0.000000 4.293236 4.959147 5.469304 4.956330 0.000000 2.888149 3.512673 4.293403 3.508692 1.545737 0.000000 5.465426 5.873295 6.829086 5.868718 1.545462 2.579204 0.000000 1.891904 3.023041 2.891764 3.022651 2.578585 1.551331 3.963211 0.000000 6.830070 7.309476 8.051479 7.305636 2.582641 3.963835 1.545591 5.161223 0.000000 8.046666 8.365936 9.391994 8.361073 3.965452 5.161257 2.582056 6.508415 1.545367 0.000000 9.392225 9.777794 10.634409 9.773570 5.165792 6.509866 3.966147 7.744373 2.583151 1.545945 0.000000 10.622349 10.893529 11.958086 10.888484 6.506586 7.737494 5.158305 9.069537 3.961315 2.576257 1.544070 0.000000 2.824658 1.457017 3.526441 4.077564 5.325296 4.111480 6.225845 3.632570 7.543157 8.599993 9.938889 11.061351 0.000000 2.835479 3.481114 1.462184 3.481395 6.894015 5.639768 8.206944 4.317660 9.475780 10.783081 12.058399 13.356131 4.105286 0.000000 2.824589 4.077512 3.526815 1.457024 5.319265 4.103909 6.216311 3.631439 7.534830 8.589593 9.929661 11.050458 5.465518 4.106049 0.000000 4.582474 5.565001 5.562767 5.122385 1.110365 2.180821 2.181607 2.803959 2.813144 4.255320 5.286103 6.688975 6.059843 6.999851 5.193433 0.000000 4.582360 5.123036 5.564441 5.562396 1.110359 2.180824 2.181596 2.804013 2.813402 4.255440 5.286267 6.689175 5.196880 7.001585 6.055586 1.775917 0.000000 3.063524 3.778918 4.583325 3.090239 2.180036 1.109214 2.804649 2.191309 4.248591 5.275117 6.685090 7.811480 4.673398 5.825830 3.477485 2.538114 3.095556 0.000000 3.063260 3.094513 4.585253 3.772324 2.180085 1.109216 2.804732 2.191311 4.248849 5.275311 6.685314 7.811749 3.488164 5.827805 4.663628 3.095593 2.538153 1.768359 0.000000 5.557803 5.630748 7.013287 6.029371 2.180464 2.807229 1.110153 4.252570 2.180019 2.809975 4.253082 5.274632 5.829625 8.334251 6.599252 3.096890 2.537182 3.125937 2.575267 0.000000 5.557605 6.035160 7.011749 5.625765 2.180465 2.806962 1.110154 4.252366 2.180014 2.810042 4.253215 5.274646 6.609947 8.332553 5.818178 2.537423 3.096881 2.574886 3.125590 1.775305 0.000000 2.475193 3.283740 3.059410 3.934834 2.820653 2.195514 4.264293 1.108230 5.293097 6.701420 7.837563 9.213618 3.441980 4.478074 4.639378 3.138216 2.590087 3.110295 2.558737 4.458955 4.797936 0.000000 2.475061 3.935001 3.056136 3.286078 2.820999 2.195583 4.264531 1.108222 5.293300 6.701617 7.837788 9.213761 4.638803 4.475073 3.444341 2.590407 3.138764 2.558568 3.110341 4.798326 4.458984 1.768517 0.000000 7.017095 7.734834 8.117097 7.420762 2.811609 4.252858 2.180580 5.278875 1.110362 2.180180 2.811810 4.250626 8.079970 9.554983 7.447941 2.585164 3.136767 4.443784 4.784427 3.095788 2.535899 5.470407 5.175566 0.000000 7.017211 7.423457 8.118363 7.731320 2.811549 4.253003 2.180588 5.278979 1.110360 2.180174 2.811659 4.250686 7.454859 9.556407 8.073048 3.136238 2.585384 4.784326 4.444338 2.535981 3.095790 5.175463 5.470675 1.775986 0.000000 8.110499 8.198248 9.527548 8.475388 4.254327 5.279829 2.811809 6.689415 2.181131 1.110311 2.179657 2.802072 8.318392 10.881041 8.871428 4.790400 4.449180 5.453630 5.157889 2.582632 3.134077 6.827782 7.054164 3.096458 2.536714 0.000000 8.110567 8.481357 9.526607 8.193348 4.254469 5.279873 2.811950 6.689462 2.181135 1.110309 2.179655 2.801823 8.882991 10.879942 8.306939 4.449303 4.790631 5.157736 5.453780 3.134185 2.582859 7.054024 6.828000 2.536601 3.096455 1.775584 0.000000 9.526512 10.097089 10.681626 9.857476 5.281331 6.687159 4.251337 7.820680 2.808926 2.178299 1.109344 2.182310 10.349536 12.118192 9.861612 5.165886 5.462558 6.808315 7.035208 4.784907 4.443728 7.955762 7.756288 2.580723 3.132101 3.093441 2.533574 0.000000 9.526688 9.860802 10.682748 10.093168 5.281491 6.687345 4.251420 7.820918 2.809180 2.178310 1.109340 2.182306 9.869677 12.119452 10.341505 5.462566 5.166220 7.035170 6.808705 4.443533 4.785098 7.756299 7.956301 3.132730 2.580837 2.533378 3.093446 1.774565 0.000000 11.557316 11.873848 12.831874 11.869285 7.362681 8.669469 6.099217 9.940461 4.781998 3.540267 2.205218 1.105650 12.003675 14.249871 11.993710 7.468737 7.468863 8.783175 8.783380 6.265033 6.265193 10.031529 10.031757 4.940180 4.940038 3.818856 3.818846 2.531472 2.531205 0.000000 10.710047 11.023016 12.101561 10.800364 6.722865 7.856058 5.315882 9.237478 4.283310 2.842601 2.197873 1.106518 11.322262 13.472558 10.870671 6.847468 7.075447 7.772704 7.973526 5.494373 5.197823 9.508775 9.341339 4.472768 4.814403 3.163980 2.614970 2.548211 3.108426 1.787446 0.000000 10.709843 10.805245 12.102249 11.016797 6.722716 7.855866 5.315605 9.237381 4.283262 2.842292 2.197871 1.106523 10.882254 13.473369 11.310063 7.075119 6.847626 7.972978 7.772779 5.197519 5.493879 9.341244 9.508822 4.814315 4.473113 2.614891 3.163104 3.108438 2.548466 1.787439 1.785406 0.000000 3.702583 2.064140 4.491160 4.674367 6.033722 4.819250 6.734496 4.581806 8.075162 8.989585 10.360935 11.377582 1.102257 4.880341 6.119002 6.859311 5.938181 5.286225 4.025623 6.188350 7.076369 4.456241 5.620839 8.710700 8.005767 8.588770 9.249424 10.860919 10.304595 12.347052 11.624046 11.102347 0.000000 3.154515 2.132611 3.274220 4.536248 6.010107 4.856232 7.058870 4.068965 8.310405 9.456597 10.740068 11.925758 1.108521 3.626509 5.851861 6.642178 5.778886 5.468090 4.384277 6.738982 7.491954 3.716747 4.948757 8.780012 8.146676 9.221006 9.785084 11.104748 10.611578 12.833201 12.226476 11.777224 1.799723 0.000000 3.117664 2.136912 3.928318 4.516048 4.598641 3.609161 5.477333 3.294349 6.693703 7.766558 9.044687 10.190838 1.109973 4.784737 5.816427 5.409053 4.319276 4.370284 2.922739 5.047785 6.006270 2.895929 4.352314 7.275678 6.506602 7.470593 8.149203 9.480795 8.904809 11.099896 10.523772 10.004395 1.797750 1.801861 0.000000 3.715060 4.453797 2.071116 4.452025 7.482029 6.360917 8.880147 4.921923 10.055186 11.429860 12.632825 13.986699 4.891628 1.102369 4.888561 7.494375 7.497680 6.622952 6.626578 9.068973 9.066049 4.935628 4.930408 10.066376 10.068940 11.577920 11.575821 12.639221 12.641445 14.836122 14.143051 14.144759 5.711703 4.248225 5.478910 0.000000 3.135988 3.192060 2.131456 3.869300 7.267648 5.949053 8.507599 4.744076 9.824413 11.078638 12.392286 13.648085 3.586680 1.107474 4.766221 7.527429 7.313225 6.192386 5.931194 8.491854 8.676676 4.805131 5.123626 10.020023 9.860302 11.067292 11.209959 12.545329 12.418340 14.566296 13.793855 13.677402 4.203013 2.988200 4.425913 1.802930 0.000000 3.133430 3.864163 2.131564 3.189322 7.265456 5.945760 8.503964 4.743105 9.821551 11.074764 12.389080 13.644035 4.760974 1.107475 3.586904 7.311082 7.527215 5.925574 6.189073 8.673387 8.486283 5.125806 4.803831 9.857246 10.018793 11.206132 11.062137 12.414907 12.543560 14.562724 13.672400 13.789687 5.435779 4.446917 5.503907 1.802977 1.797971 0.000000 3.702484 4.674358 4.492734 2.064140 6.024429 4.808926 6.720442 4.579306 8.062288 8.973813 10.346488 11.360875 6.118981 4.883426 1.102260 5.932289 6.851741 4.012269 5.272763 7.060509 6.172177 5.619683 4.457828 7.994943 8.699338 9.231967 8.571816 10.291917 10.847727 12.331452 11.084933 11.605500 6.628301 6.579183 6.538987 5.710928 5.444131 4.205481 0.000000 3.115965 4.515320 3.925801 2.137020 4.590674 3.599541 5.466168 3.291169 6.683882 7.755025 9.034418 10.179157 5.815511 4.782828 1.109987 4.314127 5.402885 2.909774 4.358995 5.994099 5.034927 4.350619 2.896757 6.498318 7.267085 8.136538 7.458269 8.895795 9.471555 11.089196 9.992204 10.510787 6.539178 6.265566 5.963469 5.472841 5.506089 4.424611 1.797778 0.000000 3.156031 4.536796 3.276485 2.132510 6.007032 4.851531 7.051983 4.070705 8.304750 9.448513 10.733220 11.916919 5.852749 3.627986 1.108499 5.777468 6.641905 4.375336 5.461948 7.484480 6.729159 4.953616 3.720879 8.141815 8.776587 9.776302 9.210985 10.605392 11.099860 12.825368 11.766887 12.216763 6.579049 6.041639 6.268512 4.245216 4.451895 2.989949 1.799713 1.801843 0.000000 1.1169847 0.1290209 0.1238297 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= 198 199 199 199 199 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10731 NPrTT= 51752 LenC2= 8816 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.60D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -948.456994968026 -948.589911977205 -0.132917009179 -948.930296476158 -0.340384498953 -948.940536027905 -0.010239551747 -948.947652083730 -0.007116055825 -948.947856285310 -0.000204201581 -948.947873053431 -0.000016768121 -948.947985918955 -0.000112865524 -948.947986189902 -0.000000270947 -948.947986342808 -0.000000152906 -948.947986396977 -0.000000054169 -948.947986408303 -0.000000011326 -948.947986408783 -0.000000000480 -948.947986408799 -0.000000000016 -948.947986409 14 9.456000919184e+02 -4.551209279736e+03 1.495018122717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00899466e-01 -1.80745867e-03 -6.91379175e-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 14 8 8 8 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 -0.027829634 0.000829193 -0.002529421 0.004893722 0.007459573 0.023580449 -0.008953164 0.000240268 -0.022571313 0.005532401 -0.007172973 0.023487915 0.005838959 0.000642257 0.008311315 0.005060256 -0.000158785 0.002093039 0.000818178 0.000368028 -0.010860491 0.000798541 -0.000765790 -0.009685942 0.000923322 -0.001294999 0.010980750 -0.000455045 0.000507846 -0.011246853 -0.000707378 0.000431335 0.005996070 -0.006783461 -0.000152603 -0.001743611 0.001323563 -0.017666857 0.002720957 0.022327882 -0.000037044 -0.004538143 0.001350303 0.016853833 0.002813405 -0.000659486 0.006011766 -0.005623632 -0.000561325 -0.006017388 -0.005629415 -0.000461354 0.004917677 0.005530007 -0.000304893 -0.005045297 0.005631940 -0.000024906 -0.005842418 0.005044725 0.000558650 0.005681261 0.005400849 0.000158599 -0.005474115 -0.006490513 0.000361430 0.005569833 -0.006243316 -0.000308293 0.006046016 -0.004912917 -0.000391945 -0.005720463 -0.005573493 0.000285371 -0.005985086 0.005060631 -0.000157227 0.005734509 0.005443885 0.001204380 0.005648197 -0.005699706 0.001156477 -0.005591751 -0.005770457 -0.008193311 -0.000015298 -0.001482085 -0.000599533 0.005281270 0.004952440 -0.000685558 -0.005386724 0.004981351 0.000619894 -0.003868556 0.004549606 0.003984454 -0.002725570 -0.008451168 -0.007230152 -0.003579342 -0.006258822 0.003638517 0.000026452 -0.005342660 0.003058053 -0.004674834 0.007063314 0.003117853 0.004664737 0.007109656 0.000599609 0.003817784 0.004556849 -0.007301312 0.003590789 -0.006244748 0.003997563 0.002853269 -0.008410449 0.027829634 0.007101403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -948.963925214177 -948.963952035858 -0.000026821681 -948.964498410068 -0.000546374210 -948.964496020218 0.000002389849 -948.964499882891 -0.000003862672 -948.964499862352 0.000000020538 -948.964499906030 -0.000000043678 -948.964499906961 -0.000000000931 -948.964499907062 -0.000000000101 -948.964499907086 -0.000000000024 -948.964499907 10 9.444542647696e+02 -4.500085162150e+03 1.470339564335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.515812 -18.749473 -18.746642 -18.746640 -9.939967 -9.939957 -9.936542 -9.895021 -9.888533 -9.887615 -9.885594 -9.885131 -9.884217 -9.883157 -9.877184 -5.131098 -3.543094 -3.542352 -3.539721 -0.917411 -0.894754 -0.893052 -0.728460 -0.707798 -0.673605 -0.634669 -0.622184 -0.610514 -0.605618 -0.574538 -0.530122 -0.511894 -0.507413 -0.473906 -0.429307 -0.425182 -0.419903 -0.406938 -0.398084 -0.391750 -0.384677 -0.380509 -0.379925 -0.377436 -0.375870 -0.368538 -0.367270 -0.351438 -0.344972 -0.337767 -0.312052 -0.307916 -0.304561 -0.287436 -0.286714 -0.276262 -0.274486 -0.272519 -0.269968 -0.259749 -0.257996 -0.228533 -0.225718 -0.222769 -0.215353 0.012087 0.043632 0.051410 0.066447 0.085328 0.090397 0.091481 0.098121 0.101203 0.113555 0.118366 0.128454 0.131688 0.134039 0.145978 0.149744 0.151581 0.154132 0.158238 0.163354 0.166930 0.167179 0.170946 0.172021 0.174074 0.180372 0.181476 0.187562 0.188715 0.192344 0.197113 0.198210 0.208564 0.217173 0.219721 0.223025 0.231116 0.241212 0.243402 0.250704 0.253981 0.261936 0.273561 0.276715 0.281883 0.282466 0.297627 0.299696 0.305915 0.309014 0.309449 0.312557 0.318078 0.332443 0.343495 0.349460 0.361135 0.370238 0.377265 0.397210 0.408618 0.423997 0.432996 0.436420 0.446737 0.464206 0.473701 0.482720 0.496345 0.501101 0.504660 0.514283 0.532632 0.548456 0.568966 0.637259 0.676833 0.733083 0.733916 0.780286 0.781033 0.802242 0.819687 0.831443 0.848410 0.855515 0.875652 0.892819 0.903995 0.931010 0.944486 0.963695 0.975536 0.980000 1.004115 1.009687 1.010157 1.014221 1.039872 1.041258 1.054646 1.060856 1.073348 1.083729 1.084627 1.090106 1.102204 1.113859 1.124808 1.134231 1.135520 1.163247 1.170674 1.181077 1.182748 1.191710 1.193717 1.208296 1.251695 1.271146 1.320794 1.422200 1.537088 1.572191 1.614777 1.723256 4.946901 5.020805 5.028909 5.578536 22.482928 22.506260 22.518446 22.519176 22.561568 22.598681 22.628066 22.650464 22.671202 22.687458 22.693255 41.498699 41.502389 41.563593 142.927111 92.156662 29.118896 29.118687 29.118772 15.960073 15.960506 15.960140 15.958604 15.956218 15.958015 15.958936 15.958151 15.958168 15.958252 15.957726 13.064873 12.100164 12.098859 12.102960 2.530815 2.636521 2.664040 1.315531 1.335992 1.371165 1.531630 1.523205 1.653139 1.679335 1.452928 1.411751 1.194162 1.235013 1.791282 0.954260 1.767511 1.246356 0.986635 1.194182 1.059925 1.152431 1.100594 1.146023 1.116886 1.040964 1.101537 1.608659 1.282636 0.999823 1.172366 1.061341 1.201331 1.507658 1.087184 1.258593 1.183327 1.053027 1.924705 1.008637 1.588006 2.000246 2.146665 2.169987 2.090108 2.264360 2.198814 1.890382 1.571370 1.210239 1.053286 1.256105 0.958625 1.662854 1.048715 1.203162 1.108969 1.269924 1.806950 1.259229 1.235946 1.060299 1.098999 1.237478 1.029388 1.168788 1.244368 1.196419 1.152325 1.282424 1.182918 1.152692 0.846497 1.280347 1.262535 1.257553 1.286553 1.092317 1.404770 1.245882 1.295053 1.474092 1.599527 1.407395 1.550431 1.133411 1.323335 1.558348 1.573970 1.390604 1.316932 1.438989 1.384059 1.547643 1.655709 1.047826 1.666996 1.162856 1.951621 2.116718 1.879212 1.608484 1.643985 1.814790 1.766097 1.571722 2.070912 2.351684 1.577630 2.418398 2.238573 2.402015 1.533408 2.381009 2.261155 2.624605 1.864260 2.450682 2.316632 1.380116 2.175625 2.063835 2.177363 2.237593 2.613706 2.343063 2.750393 2.862811 2.859700 2.833373 2.949254 2.668174 3.031128 3.027505 3.075983 3.105068 3.091476 3.019005 3.119752 2.390029 3.078042 2.968335 2.676757 2.863915 2.795141 2.507748 2.530216 2.738111 2.564662 2.601789 2.619005 2.684722 2.599668 2.676319 2.618315 2.711974 2.666156 2.694125 2.605421 2.624976 2.623571 2.957978 2.657201 2.626095 2.721371 2.907293 2.742243 2.781004 2.886701 4.946254 4.984952 5.288866 9.666432 9.696216 9.710697 22.183533 57.398532 57.408036 57.389509 57.389823 57.416431 57.412291 57.403919 57.391886 57.380113 57.376451 57.370594 105.849059 105.850176 105.844283 369.890680 9.444542647696D+02 PT2487.200S 2017-06-10T05:48:04.000+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 Si O O O 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 1.576525 -0.561564 -0.571897 -0.562362 -0.374922 -0.317045 -0.395384 -0.986398 -0.389141 -0.365635 -0.370816 -0.703506 -0.523802 -0.511151 -0.522418 0.195519 0.197012 0.212734 0.212055 0.201253 0.201157 0.254072 0.254345 0.199788 0.197483 0.195957 0.195332 0.200639 0.201246 0.217182 0.211900 0.211745 0.238381 0.221364 0.211545 0.230151 0.223945 0.223931 0.238146 0.211504 0.221130 0.00000 -9.93996 -9.93654 -9.89502 -9.88853 -9.88762 -9.88559 -9.88513 -9.88422 -9.88316 -9.87718 -5.13110 -3.54309 -3.54235 -3.53972 -0.91741 -0.89475 -0.89305 -0.72846 -0.70780 -0.67361 -0.63467 -0.62218 -0.61051 -0.60562 -0.57454 -0.53012 -0.51189 -0.50741 -0.47391 -0.42931 -0.42518 -0.41990 -0.40694 -0.39808 -0.39175 -0.38468 -0.38051 -0.37993 -0.37744 -0.37587 -0.36854 -0.36727 -0.35144 -0.34497 -0.33777 -0.31205 -0.30792 -0.30456 -0.28744 -0.28671 -0.27626 -0.27449 -0.27252 -0.26997 -0.25975 -0.25800 -0.22853 -0.22572 -0.22277 -0.21535 0.01209 0.04363 0.05141 0.06645 0.08533 0.09040 0.09148 0.09812 0.10120 0.11355 0.11837 0.12845 0.13169 0.13404 0.14598 0.14974 0.15158 0.15413 0.15824 0.16335 0.16693 0.16718 0.17095 0.17202 0.17407 0.18037 0.18148 0.18756 0.18871 0.19234 0.19711 0.19821 0.20856 0.21717 0.21972 0.22303 0.23112 0.24121 0.24340 0.25070 0.25398 0.26194 0.27356 0.27672 0.28188 0.28247 0.29763 0.29970 0.30591 0.30901 0.30945 0.31256 0.31808 0.33244 0.34350 0.34946 0.36113 0.37024 0.37727 0.39721 0.40862 0.42400 0.43300 0.43642 0.44674 0.46421 0.47370 0.48272 0.49635 0.50110 0.50466 0.51428 0.53263 0.54846 0.56897 0.63726 0.67683 0.73308 0.73392 0.78029 0.78103 0.80224 0.81969 0.83144 0.84841 0.85552 0.87565 0.89282 0.90399 0.93101 0.94449 0.96370 0.97554 0.98000 1.00412 1.00969 1.01016 1.01422 1.03987 1.04126 1.05465 1.06086 1.07335 1.08373 1.08463 1.09011 1.10220 1.11386 1.12481 1.13423 1.13552 1.16325 1.17067 1.18108 1.18275 1.19171 1.19372 1.20830 1.25170 1.27115 1.32079 1.42220 1.53709 1.57219 1.61478 1.72326 4.94690 5.02080 5.02891 5.57854 22.48293 22.50626 22.51845 22.51918 22.56157 22.59868 22.62807 22.65046 22.67120 22.68746 22.69325 41.49870 41.50239 41.56359 142.92711 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74953 1.22059 0.89634 1.08462 0.82689 0.11829 1.97616 1.97243 1.97102 0.00973 0.01201 0.01317 0.44982 0.39057 0.37267 0.16971 0.10320 0.12260 1.13224 0.85968 0.92048 0.93503 1.28922 0.96832 1.19638 0.54401 0.23571 0.49543 1.13226 0.85966 0.92030 0.93639 0.97256 1.27963 1.19601 0.24647 0.54469 0.50344 1.13224 0.85968 0.92048 0.93508 1.28917 0.96822 1.19648 0.54398 0.23585 0.49539 1.17432 0.81419 0.72348 0.62119 0.85702 0.91411 0.87764 0.04265 0.19836 0.13934 1.17430 0.81424 0.72084 0.62428 0.84222 0.92414 0.88178 0.03101 0.18586 0.11883 1.17431 0.81421 0.72353 0.61966 0.85816 0.91541 0.87788 0.05017 0.20506 0.14110 1.17420 0.81430 0.69717 0.80763 0.89337 0.91224 0.90290 0.20454 0.32577 0.21397 1.17431 0.81422 0.72393 0.61774 0.85922 0.91405 0.87764 0.04740 0.20016 0.14205 1.17432 0.81423 0.72483 0.61222 0.85836 0.91410 0.87679 0.03934 0.19975 0.13915 1.17431 0.81428 0.72446 0.60712 0.85312 0.91627 0.87917 0.05087 0.19806 0.13918 1.17426 0.81436 0.72497 0.68419 0.88669 0.91588 0.89597 0.17406 0.23340 0.19257 1.17437 0.81444 0.74535 0.66497 0.95527 0.70963 0.95762 0.18932 0.06750 0.21308 1.17437 0.81442 0.74671 0.66226 0.69459 0.96129 0.96549 0.05747 0.19674 0.20385 1.17437 0.81444 0.74535 0.66497 0.95513 0.70848 0.95891 0.18921 0.06671 0.21392 0.51346 0.29742 0.51347 0.29739 0.51290 0.27775 0.51289 0.27761 0.51352 0.29468 0.51352 0.29471 0.50529 0.23889 0.50527 0.23881 0.51364 0.29760 0.51364 0.29760 0.51350 0.29839 0.51350 0.29840 0.51419 0.29115 0.51419 0.29114 0.51142 0.27348 0.51093 0.27918 0.51093 0.27919 0.51386 0.24926 0.51371 0.27126 0.51395 0.28098 0.51414 0.25926 0.51349 0.26873 0.51348 0.26871 0.51386 0.24930 0.51396 0.28107 0.51371 0.27119 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 Si O O O 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 1.540655 -0.576507 -0.591403 -0.576575 -0.362304 -0.317504 -0.379494 -0.946090 -0.370704 -0.353093 -0.356846 -0.696359 -0.491535 -0.477184 -0.491485 0.189119 0.189144 0.209349 0.209501 0.191804 0.191773 0.255821 0.255913 0.188763 0.188760 0.188110 0.188098 0.194668 0.194675 0.215104 0.209884 0.209881 0.236872 0.215028 0.205068 0.226594 0.217772 0.217813 0.236838 0.204977 0.215099 0.00000 -1.82233625e-01 2.96944872e-03 -6.47393263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4632 0.0075 -1.6455 1.7095 -99.0802 -90.5698 -111.3730 0.0144 -5.1405 0.1029 1.2608 9.7712 -11.0320 0.0144 -5.1405 0.1029 62.0963 0.0013 3.0775 25.3274 0.1257 -25.4280 -30.3198 0.1455 9.3572 0.2664 -10017.9388 -869.6254 -526.4336 -0.1719 -62.7282 -1.3460 -0.9340 12.3946 -1.0002 -1777.5722 -1917.0901 -229.5700 0.3705 29.8664 0.0688 0 -948.9644999 7.761E-9 1.581E-5 0.9373766,7.2646115,-8.2019882,0.0106898,-3.8217996,0.0765341 C01 [X(C11H26O3Si1)] -0.1822336 0.0029694 -0.6473933 @ -0.000035693 0.000003583 -0.000004847 0.000040367 0.000024816 0.000063539 -0.000038185 -0.000004584 -0.000025614 0.000055737 -0.000019265 0.000040533 0.000005386 -0.000000553 -0.000010883 0.000018476 -0.000001772 -0.000057178 -0.000005110 0.000001389 0.000013358 -0.000037129 -0.000002888 0.000055023 0.000004622 -0.000001404 -0.000011539 -0.000003494 0.000001051 0.000009656 0.000001994 0.000000717 -0.000010145 -0.000004083 -0.000001568 0.000002718 -0.000026361 -0.000020326 -0.000030227 0.000037087 0.000000376 0.000010951 -0.000032878 0.000018831 -0.000025756 0.000002460 -0.000000296 0.000001215 0.000001059 -0.000001317 0.000000369 -0.000007987 0.000003452 0.000005217 -0.000008136 -0.000004646 0.000005334 -0.000000478 -0.000001793 -0.000001229 -0.000001423 0.000002968 -0.000003566 0.000020593 -0.000002259 -0.000014422 0.000016993 0.000005992 -0.000009857 -0.000000132 -0.000000289 -0.000000083 0.000001001 -0.000002019 0.000001684 -0.000000280 -0.000000758 -0.000002016 0.000001010 0.000002360 -0.000003568 -0.000001102 0.000000548 -0.000001786 0.000001585 -0.000002041 -0.000000779 -0.000001795 0.000001929 -0.000003327 0.000000284 0.000001869 -0.000001336 -0.000001693 -0.000001008 -0.000002410 0.000001403 -0.000001367 0.000003724 0.000002523 -0.000001398 0.000001109 -0.000002060 0.000000501 0.000003802 0.000000381 -0.000000288 -0.000000031 -0.000003348 -0.000002237 0.000000247 -0.000004292 0.000000436 0.000001495 0.000001783 0.000002994 0.000000745 -0.000001849 -0.000001226 0.000001713 0.000002762 0.000001489 -0.000001835 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000076485 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H26O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.20139999999992 0 1 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30746.inp" -scrdir="/scratch/" chk=000076485-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 000076485 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 28 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000066 0.000017 0.025713 0.006788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.369111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.3268649662 210 476 210 65 65 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 41 41 41 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.720982 0.000000 1.726416 2.850409 0.000000 1.721047 2.653620 2.850610 0.000000 4.293237 4.959147 5.469304 4.956330 0.000000 2.888149 3.512673 4.293403 3.508692 1.545737 0.000000 5.465426 5.873296 6.829086 5.868718 1.545462 2.579204 0.000000 1.891904 3.023040 2.891764 3.022651 2.578585 1.551331 3.963211 0.000000 6.830070 7.309476 8.051478 7.305636 2.582642 3.963836 1.545591 5.161223 0.000000 8.046667 8.365936 9.391993 8.361073 3.965452 5.161257 2.582056 6.508416 1.545367 0.000000 9.392225 9.777794 10.634409 9.773570 5.165792 6.509866 3.966147 7.744373 2.583150 1.545945 0.000000 10.622350 10.893529 11.958086 10.888484 6.506586 7.737494 5.158305 9.069537 3.961315 2.576257 1.544070 0.000000 2.824658 1.457016 3.526441 4.077563 5.325296 4.111480 6.225845 3.632570 7.543157 8.599993 9.938889 11.061350 0.000000 2.835478 3.481114 1.462184 3.481394 6.894016 5.639768 8.206944 4.317660 9.475781 10.783081 12.058399 13.356131 4.105285 0.000000 2.824589 4.077512 3.526815 1.457023 5.319265 4.103909 6.216311 3.631439 7.534830 8.589593 9.929661 11.050458 5.465517 4.106049 0.000000 4.582474 5.565001 5.562766 5.122385 1.110365 2.180821 2.181607 2.803959 2.813144 4.255320 5.286103 6.688975 6.059842 6.999852 5.193433 0.000000 4.582361 5.123036 5.564441 5.562396 1.110359 2.180824 2.181596 2.804013 2.813402 4.255440 5.286267 6.689175 5.196880 7.001585 6.055586 1.775918 0.000000 3.063524 3.778918 4.583325 3.090239 2.180036 1.109214 2.804650 2.191310 4.248591 5.275117 6.685090 7.811480 4.673398 5.825830 3.477484 2.538114 3.095557 0.000000 3.063260 3.094513 4.585253 3.772324 2.180086 1.109217 2.804732 2.191312 4.248850 5.275311 6.685314 7.811749 3.488164 5.827805 4.663628 3.095593 2.538153 1.768360 0.000000 5.557803 5.630748 7.013287 6.029370 2.180464 2.807229 1.110153 4.252570 2.180020 2.809976 4.253082 5.274632 5.829624 8.334251 6.599251 3.096890 2.537182 3.125937 2.575267 0.000000 5.557606 6.035161 7.011749 5.625765 2.180466 2.806962 1.110155 4.252367 2.180015 2.810042 4.253215 5.274646 6.609947 8.332554 5.818178 2.537424 3.096882 2.574886 3.125590 1.775305 0.000000 2.475193 3.283740 3.059410 3.934833 2.820654 2.195514 4.264293 1.108230 5.293097 6.701421 7.837563 9.213619 3.441980 4.478074 4.639378 3.138216 2.590088 3.110295 2.558738 4.458955 4.797937 0.000000 2.475061 3.935001 3.056135 3.286077 2.820998 2.195583 4.264530 1.108222 5.293300 6.701616 7.837787 9.213761 4.638803 4.475074 3.444341 2.590407 3.138765 2.558568 3.110341 4.798326 4.458984 1.768517 0.000000 7.017095 7.734834 8.117097 7.420762 2.811609 4.252858 2.180580 5.278875 1.110362 2.180180 2.811809 4.250626 8.079970 9.554984 7.447942 2.585165 3.136767 4.443785 4.784428 3.095788 2.535900 5.470407 5.175566 0.000000 7.017212 7.423457 8.118363 7.731320 2.811549 4.253003 2.180589 5.278979 1.110360 2.180175 2.811659 4.250686 7.454859 9.556408 8.073048 3.136238 2.585384 4.784327 4.444338 2.535982 3.095791 5.175464 5.470675 1.775986 0.000000 8.110499 8.198247 9.527547 8.475388 4.254327 5.279829 2.811809 6.689415 2.181131 1.110312 2.179657 2.802073 8.318391 10.881041 8.871427 4.790400 4.449179 5.453630 5.157888 2.582632 3.134076 6.827782 7.054164 3.096458 2.536714 0.000000 8.110568 8.481357 9.526607 8.193348 4.254469 5.279873 2.811950 6.689462 2.181135 1.110309 2.179656 2.801823 8.882990 10.879942 8.306939 4.449304 4.790631 5.157736 5.453780 3.134185 2.582858 7.054024 6.828000 2.536601 3.096455 1.775585 0.000000 9.526512 10.097089 10.681625 9.857476 5.281331 6.687159 4.251336 7.820680 2.808925 2.178298 1.109343 2.182310 10.349536 12.118192 9.861612 5.165886 5.462558 6.808315 7.035207 4.784907 4.443728 7.955762 7.756287 2.580722 3.132101 3.093441 2.533574 0.000000 9.526688 9.860802 10.682747 10.093167 5.281490 6.687345 4.251419 7.820918 2.809179 2.178310 1.109340 2.182306 9.869676 12.119452 10.341504 5.462566 5.166220 7.035170 6.808705 4.443533 4.785098 7.756299 7.956301 3.132729 2.580837 2.533378 3.093446 1.774565 0.000000 11.557317 11.873848 12.831874 11.869285 7.362681 8.669470 6.099218 9.940462 4.781998 3.540267 2.205219 1.105650 12.003675 14.249872 11.993710 7.468738 7.468864 8.783175 8.783380 6.265033 6.265193 10.031530 10.031757 4.940180 4.940039 3.818857 3.818846 2.531472 2.531206 0.000000 10.710048 11.023016 12.101561 10.800364 6.722865 7.856058 5.315882 9.237478 4.283310 2.842601 2.197874 1.106518 11.322261 13.472558 10.870671 6.847468 7.075447 7.772704 7.973526 5.494373 5.197823 9.508776 9.341339 4.472768 4.814403 3.163981 2.614970 2.548211 3.108426 1.787446 0.000000 10.709843 10.805245 12.102248 11.016797 6.722716 7.855866 5.315604 9.237380 4.283261 2.842292 2.197871 1.106523 10.882253 13.473369 11.310063 7.075119 6.847625 7.972977 7.772778 5.197519 5.493878 9.341244 9.508821 4.814315 4.473112 2.614891 3.163104 3.108437 2.548466 1.787439 1.785406 0.000000 3.702583 2.064140 4.491160 4.674366 6.033722 4.819250 6.734496 4.581805 8.075163 8.989586 10.360935 11.377581 1.102257 4.880341 6.119002 6.859311 5.938181 5.286225 4.025622 6.188349 7.076369 4.456241 5.620839 8.710701 8.005767 8.588770 9.249424 10.860918 10.304594 12.347052 11.624045 11.102347 0.000000 3.154515 2.132611 3.274221 4.536248 6.010108 4.856233 7.058870 4.068965 8.310405 9.456598 10.740068 11.925758 1.108521 3.626509 5.851861 6.642178 5.778887 5.468090 4.384277 6.738982 7.491955 3.716748 4.948757 8.780012 8.146677 9.221005 9.785084 11.104748 10.611578 12.833202 12.226477 11.777224 1.799723 0.000000 3.117664 2.136911 3.928318 4.516047 4.598641 3.609161 5.477333 3.294349 6.693703 7.766559 9.044687 10.190838 1.109972 4.784737 5.816426 5.409053 4.319277 4.370284 2.922739 5.047785 6.006270 2.895929 4.352314 7.275678 6.506602 7.470593 8.149203 9.480795 8.904809 11.099896 10.523772 10.004395 1.797750 1.801861 0.000000 3.715060 4.453797 2.071116 4.452025 7.482029 6.360917 8.880147 4.921923 10.055187 11.429860 12.632826 13.986699 4.891628 1.102370 4.888561 7.494376 7.497680 6.622953 6.626578 9.068973 9.066050 4.935628 4.930408 10.066376 10.068940 11.577920 11.575821 12.639221 12.641445 14.836123 14.143052 14.144759 5.711703 4.248225 5.478910 0.000000 3.135988 3.192059 2.131457 3.869299 7.267648 5.949053 8.507599 4.744075 9.824413 11.078638 12.392286 13.648084 3.586680 1.107473 4.766220 7.527429 7.313225 6.192386 5.931194 8.491854 8.676676 4.805131 5.123626 10.020023 9.860302 11.067291 11.209959 12.545328 12.418339 14.566296 13.793855 13.677401 4.203013 2.988200 4.425913 1.802930 0.000000 3.133429 3.864163 2.131564 3.189322 7.265456 5.945760 8.503964 4.743106 9.821551 11.074765 12.389080 13.644034 4.760974 1.107476 3.586904 7.311082 7.527215 5.925574 6.189074 8.673387 8.486284 5.125806 4.803831 9.857247 10.018793 11.206132 11.062136 12.414906 12.543560 14.562724 13.672400 13.789687 5.435778 4.446917 5.503907 1.802978 1.797971 0.000000 3.702483 4.674357 4.492733 2.064140 6.024429 4.808926 6.720443 4.579305 8.062288 8.973814 10.346488 11.360876 6.118981 4.883425 1.102260 5.932289 6.851741 4.012269 5.272763 7.060508 6.172178 5.619682 4.457828 7.994943 8.699339 9.231967 8.571816 10.291917 10.847727 12.331452 11.084934 11.605500 6.628300 6.579182 6.538986 5.710927 5.444130 4.205480 0.000000 3.115965 4.515320 3.925801 2.137020 4.590674 3.599540 5.466169 3.291170 6.683882 7.755025 9.034418 10.179157 5.815511 4.782828 1.109987 4.314127 5.402885 2.909774 4.358996 5.994099 5.034927 4.350619 2.896757 6.498319 7.267085 8.136538 7.458269 8.895795 9.471555 11.089196 9.992205 10.510787 6.539178 6.265566 5.963469 5.472841 5.506089 4.424610 1.797778 0.000000 3.156031 4.536796 3.276485 2.132511 6.007032 4.851530 7.051983 4.070705 8.304749 9.448512 10.733219 11.916918 5.852750 3.627987 1.108500 5.777468 6.641905 4.375336 5.461948 7.484479 6.729159 4.953615 3.720879 8.141815 8.776587 9.776301 9.210985 10.605392 11.099860 12.825368 11.766887 12.216763 6.579049 6.041640 6.268512 4.245217 4.451895 2.989950 1.799712 1.801842 0.000000 C11H26O3Si 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,11,10,9,7,5,6,8,2,3,4,1/E:(2,3,4)(12,13,14)/rA:41SiOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s10;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1169849 0.1290209 0.1238297 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= 10731 NPrTT= 51752 LenC2= 8816 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.60D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -948.499289515660 -948.612160265269 -0.112870749608 -948.940494563388 -0.328334298119 -948.952602605353 -0.012108041965 -948.963541573295 -0.010938967943 -948.963938976784 -0.000397403488 -948.963957585610 -0.000018608826 -948.964500828919 -0.000543243309 -948.964501592822 -0.000000763903 -948.964501611168 -0.000000018346 -948.964501791401 -0.000000180233 -948.964501800384 -0.000000008983 -948.964501801537 -0.000000001153 -948.964501801681 -0.000000000144 -948.964501801666 0.000000000015 -948.964501802 15 9.444542536074e+02 -4.500085213302e+03 1.470339592927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 939524096 MDV= 693937199 LenX= 693937199 LenY= 693892658 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= 22155 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141911. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 1.28D+02 2.54D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.18D+01 7.32D-01. 123 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 3.76D-02 2.52D-02. 122 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 5.63D-06 2.43D-04. 51 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.32D-10 2.37D-06. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 8.80D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 545 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.147 0.015 140.379 -3.571 -0.005 127.087 222.877 0.014 223.362 -0.914 0.008 215.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2113.900S 2017-06-10T05:57:02.000+02:00 -65.51581 -18.74948 -18.74664 -18.74664 -9.93997 -9.93996 -9.93654 -9.89502 -9.88853 -9.88762 -9.88559 -9.88513 -9.88422 -9.88316 -9.87718 -5.13110 -3.54309 -3.54235 -3.53972 -0.91741 -0.89475 -0.89305 -0.72846 -0.70780 -0.67361 -0.63467 -0.62218 -0.61051 -0.60562 -0.57454 -0.53012 -0.51189 -0.50741 -0.47391 -0.42931 -0.42518 -0.41990 -0.40694 -0.39808 -0.39175 -0.38468 -0.38051 -0.37993 -0.37744 -0.37587 -0.36854 -0.36727 -0.35144 -0.34497 -0.33777 -0.31205 -0.30792 -0.30456 -0.28744 -0.28671 -0.27626 -0.27449 -0.27252 -0.26997 -0.25975 -0.25800 -0.22853 -0.22572 -0.22277 -0.21535 0.01209 0.04363 0.05141 0.06645 0.08533 0.09040 0.09148 0.09812 0.10120 0.11355 0.11837 0.12845 0.13169 0.13404 0.14598 0.14974 0.15158 0.15413 0.15824 0.16335 0.16693 0.16718 0.17095 0.17202 0.17407 0.18037 0.18148 0.18756 0.18871 0.19234 0.19711 0.19821 0.20856 0.21717 0.21972 0.22302 0.23111 0.24121 0.24340 0.25070 0.25398 0.26194 0.27356 0.27672 0.28188 0.28247 0.29763 0.29970 0.30591 0.30901 0.30945 0.31256 0.31808 0.33244 0.34350 0.34946 0.36113 0.37024 0.37727 0.39721 0.40862 0.42400 0.43300 0.43642 0.44674 0.46421 0.47370 0.48272 0.49634 0.50110 0.50466 0.51428 0.53263 0.54846 0.56896 0.63726 0.67683 0.73308 0.73391 0.78028 0.78103 0.80224 0.81969 0.83144 0.84841 0.85551 0.87565 0.89282 0.90399 0.93101 0.94449 0.96370 0.97554 0.98000 1.00412 1.00969 1.01016 1.01422 1.03987 1.04126 1.05465 1.06085 1.07335 1.08373 1.08463 1.09011 1.10220 1.11386 1.12481 1.13423 1.13552 1.16325 1.17067 1.18108 1.18275 1.19171 1.19372 1.20830 1.25169 1.27115 1.32079 1.42220 1.53709 1.57219 1.61478 1.72325 4.94690 5.02080 5.02891 5.57853 22.48293 22.50626 22.51845 22.51917 22.56157 22.59868 22.62807 22.65046 22.67120 22.68746 22.69325 41.49870 41.50239 41.56359 142.92711 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 Si O O O 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 1.540634 -0.576494 -0.591397 -0.576576 -0.362305 -0.317509 -0.379494 -0.946089 -0.370704 -0.353094 -0.356846 -0.696359 -0.491513 -0.477182 -0.491506 0.189119 0.189145 0.209349 0.209502 0.191805 0.191773 0.255821 0.255911 0.188763 0.188760 0.188110 0.188098 0.194668 0.194675 0.215104 0.209884 0.209881 0.236867 0.215026 0.205065 0.226593 0.217775 0.217813 0.236842 0.204979 0.215102 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 Si O O O C C C C C C C C C C C 1.540634 -0.576494 -0.591397 -0.576576 0.015959 0.101342 0.004084 -0.434356 0.006819 0.023115 0.032497 -0.061491 0.165445 0.184999 0.165418 0.00000 1.79840422e-01 -4.41870507e-04 6.48086118e-01 1.87146923e+02 1.47546164e-02 1.40379363e+02 -3.57060179e+00 -4.51232886e-03 1.27087365e+02 -67.9991 -0.0017 -0.0005 0.0006 4.9793 6.6825 11.0345 22.2396 24.8770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.8741 16.6490 22.3150 37.9912 44.5160 53.4815 54.0905 76.4538 77.0208 82.0570 83.7627 85.4860 105.6306 117.7985 133.6048 133.7618 147.1945 158.8988 171.2425 198.4650 229.3060 230.8221 284.9813 306.6304 326.5944 342.1202 404.3973 441.7016 472.1614 569.8208 683.7417 712.3937 723.5927 728.8746 746.9514 782.9517 785.8152 842.3668 888.5325 917.2854 980.7917 992.8870 1017.7623 1031.1842 1044.8004 1045.0733 1056.1585 1061.4668 1068.2502 1077.4095 1079.7964 1116.8946 1119.2315 1122.6980 1122.9159 1142.9032 1146.6516 1151.0015 1184.8478 1204.8622 1217.5142 1242.5250 1255.4614 1281.2559 1281.8244 1285.5455 1294.8242 1302.1367 1320.0171 1346.3692 1355.5428 1356.2157 1390.7792 1428.0217 1443.8849 1446.5416 1449.5429 1462.9164 1463.1427 1466.7024 1467.5665 1469.1138 1470.3733 1472.2993 1474.4898 1474.6345 1475.7882 1477.4153 1479.9539 1486.0170 1489.7472 2939.7021 2941.4672 2950.6389 2951.9460 2954.2373 2957.8905 2960.7913 2968.1184 2971.0539 2972.2661 2984.6753 2987.8267 2991.0734 3001.5827 3015.1212 3021.1509 3021.8627 3027.5810 3039.1605 3044.1176 3050.2779 3068.8376 3070.5971 3086.6641 3086.8696 3091.0510 1.0857 2.6910 3.8402 3.9267 1.9009 2.5022 2.8124 2.3464 3.6301 1.4364 1.0675 1.2860 2.6374 3.1004 4.2781 1.7614 2.6423 2.2556 3.7183 4.4198 1.3252 2.6835 4.3397 3.8941 4.2083 5.8532 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