Gaussian 09 GINC-KIMIK2022 CBGUSER 000084632 EM64L-G09RevD.01 14-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 144.1592 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11575.inp" -scrdir="/scratch/" chk=000084632.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 000084632 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 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 9 10 5 6 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.6798 1.6796 1.8729 1.8719 1.4306 1.4306 1.5525 1.5526 1.5372 1.5412 1.0968 1.0988 1.0989 1.097 1.0957 1.0957 1.0958 1.0959 1.096 1.0944 1.094 1.0941 1.094 1.0939 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 5 5 5 6 6 7 2 2 2 4 4 11 3 3 3 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 1 1 1 2 3 4 4 4 4 4 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 3 9 10 9 10 10 5 6 6 7 8 7 8 8 4 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 105.0388 110.9074 110.6277 110.9144 110.6143 108.722 117.4857 117.4935 109.7534 109.0969 110.0509 109.0905 110.0588 108.764 113.6477 106.9315 108.7766 109.9274 110.8733 106.3571 113.6498 108.7772 106.9296 110.8701 109.9214 106.3659 111.1843 111.1705 111.1637 107.6883 107.6884 107.7752 110.8958 110.8882 112.4145 107.5548 107.4336 107.4357 110.6881 110.7982 110.6962 108.1599 108.2347 108.1642 110.754 110.6404 110.7483 108.1874 108.2307 108.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 10 2 9 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 11 12 4 13 14 2 11 12 2 11 12 2 11 12 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 40.513 -79.3761 159.8977 -40.505 79.3794 -159.8987 -61.8352 58.1523 178.1504 -178.1523 -58.1648 61.8333 60.0124 179.9999 -60.002 -177.9416 -57.9798 61.9715 -61.9773 57.9844 177.9358 60.0406 -179.9976 -60.0463 -52.3375 -173.8196 71.6973 52.318 -71.7146 173.7926 57.4009 177.1973 -65.4901 176.8781 -63.3255 53.9871 -63.8647 55.9316 173.2442 -57.3896 65.5014 -177.1808 -176.8707 -53.9797 63.3381 63.8712 -173.2378 -55.9199 -59.9488 60.0207 -179.9138 59.9384 179.9079 -60.0265 179.9977 -60.0328 60.0328 -179.1687 -59.7453 60.5417 59.7484 179.1719 -60.5411 -59.7086 59.7148 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4513 LenP2D= 15237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.86D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00274 0.00326 0.00657 0.01127 0.01140 0.01156 0.03961 0.04126 0.04426 0.04670 0.04939 0.05387 0.05403 0.05451 0.05488 0.05513 0.05773 0.05864 0.06022 0.06084 0.06153 0.06856 0.07601 0.09339 0.09378 0.11451 0.11777 0.12536 0.13213 0.13365 0.15106 0.15680 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16033 0.16104 0.16184 0.16364 0.17628 0.18298 0.21281 0.21780 0.24197 0.26933 0.28221 0.28931 0.29791 0.33811 0.33932 0.34025 0.34075 0.34131 0.34156 0.34161 0.34179 0.34253 0.34342 0.34349 0.34357 0.34359 0.34365 0.34531 0.37635 0.38186 0.39393 0.44137 RFO step: Lambda=-6.16431758D-08. 1 2 0.00064798 0.00000029 0.00000089 0.00000087 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 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 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 3.30481 3.30482 3.58900 3.55685 2.78073 2.78074 2.94818 2.94818 2.92695 2.92323 2.08823 2.10513 2.10513 2.08823 2.09250 2.09008 2.09008 2.09035 2.09035 2.08393 2.08840 2.08825 2.08840 2.08700 2.08447 2.08700 1.81712 1.92872 1.89187 1.92871 1.89188 1.99643 2.06829 2.06825 1.91416 1.88464 1.92617 1.88464 1.92617 1.92713 1.98298 1.84679 1.91560 1.92104 1.90604 1.88873 1.98298 1.91560 1.84679 1.90604 1.92104 1.88873 1.94919 1.93337 1.93337 1.88360 1.88361 1.87813 1.93167 1.93167 1.93844 1.88901 1.88566 1.88566 1.93216 1.94314 1.93215 1.88268 1.88902 1.88268 1.93599 1.92085 1.93598 1.88972 1.89022 1.88972 0.59713 -1.47398 2.60862 -0.59717 1.47396 -2.60865 -1.09320 1.00095 3.09510 -3.09507 -1.00092 1.09323 1.04745 -3.14158 -1.04743 -3.07194 -0.98107 1.10979 -1.10980 0.98107 3.07193 1.05072 3.14159 -1.05073 -0.88240 -2.99194 1.25711 0.88249 -1.25703 2.99203 1.06207 3.12937 -1.08271 3.11169 -1.10419 0.96691 -1.06359 1.00372 3.07482 -1.06212 1.08266 -3.12942 -3.11174 -0.96696 1.10414 1.06353 -3.07487 -1.00377 -1.03430 1.06588 -3.13447 1.03427 3.13445 -1.06590 3.14158 -1.04143 1.04140 -3.12941 -1.03517 1.05930 1.03523 3.12947 -1.05924 -1.04710 1.04715 -3.14156 0.00002 0.00001 -0.00002 0.00000 0.00005 0.00005 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00021 0.00021 -0.00016 0.00001 0.00005 0.00005 -0.00012 -0.00012 -0.00003 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 0.00001 -0.00009 0.00001 0.00020 0.00018 0.00006 0.00018 0.00006 -0.00061 -0.00015 -0.00015 -0.00011 -0.00005 0.00011 -0.00005 0.00011 -0.00001 0.00008 -0.00010 0.00000 0.00002 0.00000 -0.00001 0.00008 0.00000 -0.00010 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00009 -0.00003 -0.00005 -0.00005 -0.00016 0.00022 -0.00016 0.00005 0.00002 0.00005 -0.00018 0.00040 -0.00018 0.00006 -0.00016 0.00006 -0.00051 -0.00092 -0.00031 0.00051 0.00092 0.00031 0.00013 0.00023 0.00032 -0.00032 -0.00023 -0.00013 -0.00010 0.00000 0.00010 -0.00037 -0.00015 0.00008 -0.00008 0.00015 0.00037 -0.00022 0.00000 0.00022 0.00015 0.00014 0.00020 -0.00015 -0.00021 -0.00014 0.00036 0.00030 0.00030 0.00020 0.00015 0.00015 0.00022 0.00017 0.00017 -0.00036 -0.00030 -0.00030 -0.00020 -0.00014 -0.00014 -0.00022 -0.00016 -0.00016 0.00010 0.00009 0.00011 -0.00009 -0.00010 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00009 0.00005 0.00005 0.00010 0.00010 0.00001 0.00001 0.00014 -0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00011 0.00007 0.00001 0.00007 0.00001 -0.00022 0.00000 0.00000 0.00010 0.00006 -0.00007 0.00006 -0.00007 -0.00007 0.00004 0.00000 -0.00013 0.00008 0.00001 0.00000 0.00004 -0.00013 0.00000 0.00001 0.00008 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00002 -0.00009 0.00024 -0.00009 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00007 -0.00024 -0.00001 0.00007 0.00024 0.00001 0.00004 0.00010 0.00017 -0.00017 -0.00010 -0.00004 -0.00007 0.00000 0.00007 -0.00005 -0.00007 -0.00008 0.00008 0.00006 0.00005 0.00002 0.00000 -0.00002 0.00017 0.00005 0.00011 -0.00018 -0.00012 -0.00005 -0.00020 -0.00011 -0.00007 -0.00004 0.00005 0.00009 -0.00013 -0.00005 0.00000 0.00020 0.00007 0.00012 0.00004 -0.00009 -0.00004 0.00013 0.00000 0.00005 -0.00009 -0.00010 -0.00008 0.00010 0.00009 0.00011 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00012 0.00012 -0.00010 0.00005 0.00016 0.00016 -0.00012 -0.00012 0.00011 -0.00013 -0.00001 -0.00006 -0.00006 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00002 0.00001 -0.00006 0.00001 0.00031 0.00024 0.00007 0.00025 0.00007 -0.00083 -0.00015 -0.00014 -0.00001 0.00000 0.00004 0.00000 0.00004 -0.00008 0.00013 -0.00010 -0.00013 0.00010 0.00000 -0.00001 0.00013 -0.00013 -0.00010 0.00000 0.00010 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00009 0.00001 -0.00003 -0.00003 -0.00025 0.00045 -0.00025 0.00002 0.00000 0.00002 -0.00018 0.00043 -0.00018 0.00004 -0.00013 0.00004 -0.00058 -0.00116 -0.00032 0.00058 0.00116 0.00032 0.00017 0.00033 0.00049 -0.00049 -0.00033 -0.00017 -0.00016 0.00000 0.00016 -0.00042 -0.00021 -0.00001 0.00001 0.00021 0.00042 -0.00021 0.00000 0.00021 0.00032 0.00018 0.00032 -0.00032 -0.00033 -0.00019 0.00016 0.00019 0.00023 0.00017 0.00019 0.00024 0.00009 0.00012 0.00017 -0.00016 -0.00023 -0.00018 -0.00016 -0.00023 -0.00019 -0.00009 -0.00016 -0.00011 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 3.30493 3.30494 3.58890 3.55690 2.78089 2.78090 2.94806 2.94806 2.92706 2.92309 2.08822 2.10507 2.10507 2.08822 2.09246 2.09005 2.09005 2.09033 2.09033 2.08392 2.08838 2.08820 2.08838 2.08701 2.08441 2.08701 1.81743 1.92896 1.89194 1.92896 1.89195 1.99559 2.06814 2.06811 1.91415 1.88464 1.92621 1.88465 1.92620 1.92705 1.98311 1.84669 1.91547 1.92114 1.90604 1.88871 1.98311 1.91547 1.84669 1.90604 1.92114 1.88871 1.94916 1.93339 1.93339 1.88360 1.88360 1.87814 1.93165 1.93165 1.93853 1.88902 1.88562 1.88563 1.93191 1.94360 1.93190 1.88271 1.88901 1.88271 1.93580 1.92128 1.93580 1.88976 1.89009 1.88976 0.59655 -1.47515 2.60830 -0.59659 1.47512 -2.60832 -1.09304 1.00128 3.09559 -3.09557 -1.00125 1.09306 1.04729 -3.14158 -1.04727 -3.07236 -0.98128 1.10979 -1.10979 0.98128 3.07235 1.05052 3.14159 -1.05053 -0.88209 -2.99176 1.25743 0.88217 -1.25735 2.99183 1.06223 3.12956 -1.08248 3.11185 -1.10400 0.96715 -1.06349 1.00384 3.07498 -1.06228 1.08243 -3.12961 -3.11190 -0.96719 1.10396 1.06345 -3.07503 -1.00388 -1.03429 1.06586 -3.13445 1.03428 3.13443 -1.06588 3.14158 -1.04144 1.04143 -3.12938 -1.03516 1.05933 1.03522 3.12945 -1.05926 -1.04708 1.04714 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.003724 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.235554e-08 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 1 1 1 1 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 9 10 5 6 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.7488 1.7488 1.8992 1.8822 1.4715 1.4715 1.5601 1.5601 1.5489 1.5469 1.105 1.114 1.114 1.105 1.1073 1.106 1.106 1.1062 1.1062 1.1028 1.1051 1.1051 1.1051 1.1044 1.1031 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 1 1 5 5 5 6 6 7 2 2 2 4 4 11 3 3 3 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 1 1 1 2 3 4 4 4 4 4 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 3 9 10 9 10 10 5 6 6 7 8 7 8 8 4 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 104.1132 110.5074 108.3963 110.5068 108.397 114.3868 118.5042 118.5021 109.6735 107.9818 110.3614 107.9821 110.3612 110.4165 113.6167 105.8134 109.7556 110.0672 109.2078 108.2161 113.6164 109.7556 105.8133 109.2079 110.0674 108.2162 111.6805 110.7741 110.7741 107.9225 107.9227 107.6088 110.6766 110.6767 111.0644 108.2323 108.0402 108.0403 110.7046 111.3339 110.7041 107.8698 108.2327 107.8698 110.9238 110.0565 110.9233 108.2732 108.3016 108.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 10 2 9 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679787 0.000000 1.679634 2.665900 0.000000 3.107101 2.497680 2.497826 0.000000 2.662029 1.430578 2.969355 1.552472 0.000000 2.661996 2.969375 1.430569 1.552616 2.539700 0.000000 4.512615 3.813305 3.813340 1.537159 2.516848 2.516866 0.000000 3.707738 3.031418 3.031796 1.541243 2.535018 2.535260 2.502489 0.000000 1.872864 2.928253 2.928252 4.252211 3.592107 3.592273 5.327304 5.268713 0.000000 1.871854 2.922493 2.922135 4.643669 4.225180 4.224943 6.151531 4.741419 3.043348 0.000000 3.578796 2.040477 3.965363 2.184939 1.096839 3.495166 2.780199 2.740903 4.535969 4.919423 0.000000 2.980014 2.065416 3.381810 2.198461 1.098830 2.835355 2.719858 3.495070 3.291128 4.711389 1.757648 0.000000 2.980194 3.382070 2.065434 2.198565 2.835447 1.098852 2.719761 3.495252 3.291544 4.711367 3.841189 2.690100 0.000000 3.578808 3.965368 2.040559 2.185104 3.495221 1.096992 2.780285 2.741060 4.536390 4.919036 4.336400 3.841285 1.757891 0.000000 4.673776 4.092062 4.091932 2.186456 2.766476 2.766355 1.095667 3.471966 5.092925 6.459267 3.148336 2.513315 2.513047 3.148339 0.000000 5.145072 4.123009 4.660388 2.186292 2.766862 3.485931 1.095678 2.753590 6.023995 6.700820 2.579688 3.042881 3.744426 3.785742 1.769325 0.000000 5.145010 4.660298 4.122981 2.186287 3.485922 2.766816 1.095785 2.753532 6.024096 6.700616 3.785714 3.744591 3.042772 2.579604 1.769412 1.770400 0.000000 4.443645 4.033782 3.400056 2.186648 3.497781 2.783033 2.748038 1.095943 5.972034 5.411799 3.754445 4.348690 3.762421 2.535599 3.761881 3.098669 2.543831 0.000000 4.443620 3.399581 4.034149 2.186595 2.782673 3.497996 2.747998 1.095999 5.971846 5.411945 2.535315 3.762111 4.348793 3.754643 3.761838 2.543873 3.098679 1.768300 0.000000 3.242138 2.751742 2.752200 2.204389 2.811272 2.811511 3.479072 1.094362 5.007558 3.901696 3.098702 3.846879 3.847115 3.098824 4.347787 3.770544 3.770462 1.765609 1.765678 0.000000 2.480332 3.188477 3.859060 4.962046 4.010289 4.537182 6.033669 5.920494 1.093975 3.249175 4.788059 3.668558 4.269700 5.533276 5.786491 6.599769 6.833505 6.732649 6.495482 5.601136 0.000000 2.481896 3.162098 3.162244 3.999234 3.378962 3.379300 4.803245 5.256326 1.094087 4.000926 4.332539 2.790619 2.791250 4.333250 4.376802 5.520031 5.520255 5.925484 5.925202 5.222835 1.771972 0.000000 2.480425 3.859154 3.188627 4.962155 4.537062 4.010522 6.033693 5.920739 1.093951 3.249204 5.532931 4.269234 3.668911 4.788599 5.786391 6.833428 6.599910 6.495957 6.732719 5.601443 1.772700 1.772001 0.000000 2.480280 3.855130 3.183424 5.305328 5.058774 4.592092 6.780370 5.451758 3.250188 1.093946 5.855065 5.451600 4.995149 5.156688 7.031566 7.443496 7.229433 5.979339 6.236058 4.627993 3.550912 4.256331 3.076809 0.000000 2.478792 3.151382 3.151035 4.640946 4.394291 4.393993 6.178038 4.377982 3.999761 1.094006 4.954344 5.093014 5.092919 4.953771 6.660533 6.648933 6.648655 4.988909 4.989173 3.392215 4.254511 4.864976 4.254585 1.772192 0.000000 2.480268 3.183706 3.854845 5.305322 4.592326 5.058639 6.780433 5.451617 3.250181 1.094036 5.157027 4.995242 5.451742 5.854814 7.031712 7.229671 7.443386 6.235796 5.979277 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-0.36277 -0.09795 -0.21426 0.05689 -0.12485 -0.03056 -0.27891 -0.96715 -0.48626 -0.05492 0.14778 0.73021 -0.00195 -1.34596 -0.90658 0.41433 -0.20603 0.30317 0.85694 -0.22827 0.16876 -0.16680 0.03409 0.04463 -0.25291 -0.57727 -0.25389 -0.24951 0.05291 -0.07358 0.17043 -0.09052 0.06983 -0.31298 0.00929 -0.08066 -0.14015 -0.08720 -0.67410 0.12766 0.45112 -0.16587 0.16113 0.14328 0.02427 -0.17630 0.70557 -0.25097 0.10541 -0.16650 -0.79313 -0.56123 -0.32560 0.67867 -0.53477 -0.28122 0.02273 -0.56661 0.49278 -0.10709 0.42532 0.76234 -1.11023 0.73585 -0.00469 -1.57145 0.44180 -0.25565 -0.17908 -0.04718 -0.49394 -0.47841 -0.30647 0.19560 0.41251 0.06407 0.23921 0.15064 0.02049 0.22348 -0.28729 -0.09505 -0.01044 0.00606 -0.09338 0.07105 0.06485 0.01655 -0.01750 -0.02013 0.00927 -0.03014 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74954 1.22057 0.89613 1.08482 0.83446 0.14831 1.97584 1.97880 1.96988 0.00972 0.00817 0.01434 0.44377 0.48958 0.33906 0.08696 0.16470 0.09141 1.13217 0.85969 0.91626 0.93695 1.02670 1.24899 1.21119 0.29066 0.48405 0.45372 1.13217 0.85969 0.91625 0.93693 1.02671 1.24901 1.21123 0.29063 0.48407 0.45369 1.17436 0.81408 0.72851 0.45235 0.85696 0.86677 0.85616 0.00184 -0.00324 0.00922 1.17438 0.81413 0.74057 0.61935 0.74976 0.91240 0.93532 0.06892 0.16630 0.17875 1.17438 0.81413 0.74056 0.61943 0.74968 0.91243 0.93523 0.06890 0.16634 0.17866 1.17422 0.81426 0.72375 0.70712 0.88228 0.91298 0.92800 0.15870 0.20055 0.23461 1.17422 0.81426 0.72511 0.68955 0.93114 0.86645 0.92291 0.23322 0.13057 0.20989 1.17409 0.81440 0.70381 0.82221 0.91921 0.95356 0.91794 0.24046 0.27713 0.23986 1.17409 0.81443 0.70637 0.81990 0.93452 0.93786 0.91953 0.26323 0.25533 0.22623 0.52038 0.25635 0.52135 0.28630 0.52134 0.28632 0.52032 0.25649 0.51491 0.27243 0.51335 0.26381 0.51330 0.26389 0.51459 0.27653 0.51457 0.27659 0.51319 0.23353 0.50502 0.24373 0.50773 0.25597 0.50503 0.24371 0.50490 0.24710 0.50508 0.23870 0.50487 0.24719 0.9778 1.4002 -0.0004 1.7079 -63.7777 -69.5383 -74.6114 0.0884 0.0001 -0.0002 5.5315 -0.2292 -5.3023 0.0884 0.0001 -0.0002 19.4596 -3.8062 0.0005 11.1065 -3.1180 0.0031 18.2194 2.3803 0.0006 0.0037 -1581.6657 -500.9153 -386.1735 -6.6290 0.0104 13.8737 0.0038 0.0019 0.0095 -365.8103 -304.9518 -147.9366 0.0100 -0.0051 -5.9718 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.748831 0.000000 1.748835 2.758324 0.000000 3.194557 2.537448 2.537447 0.000000 2.771263 1.471500 3.033381 1.560110 0.000000 2.771240 3.033353 1.471504 1.560109 2.550823 0.000000 4.625412 3.855407 3.855412 1.548875 2.514940 2.514943 0.000000 3.713507 3.040723 3.040686 1.546906 2.550737 2.550733 2.542354 0.000000 1.899217 2.998767 2.998759 4.419866 3.755510 3.755454 5.550340 5.347694 0.000000 1.882201 2.945963 2.945979 4.589556 4.255922 4.255929 6.126145 4.526417 3.178311 0.000000 3.677141 2.067042 4.039323 2.199578 1.105045 3.515476 2.777759 2.775142 4.691360 4.919908 0.000000 3.108564 2.124718 3.411197 2.195097 1.113985 2.797647 2.701821 3.511372 3.499958 4.824400 1.797697 0.000000 3.108489 3.411106 2.124721 2.195097 2.797620 1.113985 2.701853 3.511371 3.499837 4.824359 3.808480 2.581829 0.000000 3.677133 4.039319 2.067043 2.199580 3.515478 1.105044 2.777741 2.775163 4.691288 4.919956 4.366220 3.808487 1.797698 0.000000 4.815558 4.143038 4.143053 2.211862 2.766116 2.766110 1.107302 3.518783 5.358634 6.508962 3.143809 2.482285 2.482307 3.143763 0.000000 5.252794 4.156035 4.711328 2.199435 2.767070 3.494323 1.106021 2.794871 6.245631 6.650327 2.570612 3.051023 3.730672 3.795035 1.789737 0.000000 5.252793 4.711326 4.156037 2.199434 3.494320 2.767088 1.106021 2.794858 6.245622 6.650335 3.795040 3.730654 3.051089 2.570608 1.789739 1.785131 0.000000 4.450349 4.056472 3.392726 2.196566 3.519864 2.795939 2.795548 1.106167 6.058679 5.178478 3.794007 4.362880 3.795662 2.562909 3.817436 3.149314 2.591981 0.000000 4.450325 3.392737 4.056426 2.196568 2.795920 3.519863 2.795574 1.106166 6.058675 5.178430 2.562862 3.795635 4.362884 3.794037 3.817463 2.592025 3.149332 1.792448 0.000000 3.164017 2.723888 2.723811 2.198922 2.811655 2.811622 3.510240 1.102768 4.980743 3.596235 3.131852 3.841584 3.841548 3.131842 4.378113 3.810736 3.810712 1.787522 1.787523 0.000000 2.512462 3.258862 3.944578 5.131158 4.186743 4.700673 6.262345 5.994999 1.105133 3.412188 4.956113 3.916900 4.468182 5.690456 6.063290 6.828641 7.058824 6.814550 6.574810 5.568512 0.000000 2.520958 3.227098 3.227073 4.206628 3.552320 3.552237 5.078956 5.391674 1.105056 4.123571 4.505883 2.997788 2.997632 4.505764 4.691510 5.799065 5.799045 6.076254 6.076267 5.248623 1.786604 0.000000 2.512456 3.944580 3.258856 5.131164 4.700733 4.186704 6.262358 5.994985 1.105133 3.412174 5.690523 4.468324 3.916823 4.956051 6.063313 7.058843 6.828644 6.574805 6.814531 5.568480 1.790777 1.786603 0.000000 2.499414 3.903051 3.208669 5.282127 5.121535 4.654386 6.793224 5.250051 3.413380 1.104391 5.885830 5.598325 5.168984 5.179423 7.130641 7.429905 7.211630 5.745560 6.018306 4.329732 3.737393 4.414081 3.280531 0.000000 2.486652 3.134406 3.134426 4.463312 4.327987 4.328014 6.006781 4.033176 4.113433 1.103053 4.855492 5.102713 5.102696 4.855576 6.564956 6.446222 6.446235 4.617898 4.617835 2.983448 4.405368 4.953325 4.405355 1.788948 0.000000 2.499407 3.208642 3.903061 5.282116 4.654361 5.121525 6.793209 5.250058 3.413377 1.104391 5.179362 5.168995 5.598252 5.885862 7.130621 7.211607 7.429900 6.018359 5.745517 4.329760 3.280543 4.414080 3.737377 1.790353 1.788947 0.000000 1.9250573 0.7743577 0.7469931 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4504 LenP2D= 15163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -715.256608751285 -715.364344157020 -0.107735405735 -715.605030693672 -0.240686536652 -715.613449727718 -0.008419034046 -715.619723143912 -0.006273416194 -715.619803431596 -0.000080287684 -715.619807927038 -0.000004495442 -715.619706010415 0.000101916624 -715.619706369068 -0.000000358653 -715.619706363594 0.000000005474 -715.619706387347 -0.000000023753 -715.619706387652 -0.000000000306 -715.619706387696 -0.000000000044 -715.619706387690 0.000000000006 -715.619706388 14 7.131138934954e+02 -3.100384555922e+03 9.633764451252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84705715e-01 5.50894053e-01 -1.45175103e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049316307 -0.001043242 0.000050036 -0.000117710 -0.013405553 0.023579218 -0.000051727 -0.013408216 -0.023631474 0.002297052 -0.003654202 -0.000038839 0.016810384 0.003560177 0.005289098 0.016885054 0.003500947 -0.005323301 -0.003538113 0.003019854 -0.000059094 -0.002351072 -0.001215070 0.000020184 0.004021359 0.003950741 0.000018345 0.006609477 -0.003280688 0.000065734 0.003874897 -0.002968406 0.003957240 0.001919454 0.010908550 -0.002788031 0.001926513 0.010889046 0.002775137 0.003825548 -0.002927809 -0.003877083 -0.000154771 0.008005497 -0.000003779 0.003216459 -0.002085382 0.005193866 0.003182743 -0.002066701 -0.005135438 0.003432513 -0.000849095 -0.005812121 0.003410693 -0.000843656 0.005782342 -0.005976381 -0.001606170 0.000004196 -0.003736251 0.001122145 0.005605621 0.003206339 0.007869137 -0.000002850 -0.003740638 0.001120702 -0.005617580 -0.003480020 0.001007311 -0.005486768 0.001298144 -0.006600058 -0.000003079 -0.003453637 0.001000140 0.005438417 0.049316307 0.008474153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.629577105950 -715.629585865236 -0.000008759285 -715.629585665022 0.000000200214 -715.629586005165 -0.000000340143 -715.629586011769 -0.000000006604 -715.629586012936 -0.000000001167 -715.629586012990 -0.000000000054 -715.629586012986 0.000000000004 -715.629586013 8 7.124081931375e+02 -3.076288635631e+03 9.518701640994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 O O O O O O O O O O O O O O O O O O O O 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 -65.491400 -18.740815 -18.740812 -9.942055 -9.942047 -9.915991 -9.891133 -9.878430 -9.876924 -9.876914 -5.108886 -3.521824 -3.519459 -3.516978 -0.910084 -0.881416 -0.737579 -0.645025 -0.621094 -0.616849 -0.602638 -0.599882 -0.502911 -0.446828 -0.420804 -0.415377 -0.400807 -0.384505 -0.371996 -0.365586 -0.360254 -0.354131 -0.351795 -0.343571 -0.335521 -0.323537 -0.311486 -0.311460 -0.296112 -0.288022 -0.264771 -0.228182 -0.211967 -0.208993 0.032461 0.035873 0.062088 0.065747 0.091607 0.107050 0.117091 0.118289 0.133430 0.135221 0.137768 0.140179 0.154942 0.156744 0.164630 0.167780 0.167949 0.185083 0.191866 0.196277 0.202833 0.204529 0.217393 0.219148 0.225121 0.233716 0.261195 0.266014 0.278075 0.281966 0.290141 0.292306 0.305133 0.315027 0.322553 0.347876 0.354222 0.371239 0.388424 0.397956 0.411645 0.424074 0.430096 0.443877 0.473173 0.494108 0.517129 0.526681 0.532548 0.570746 0.587527 0.754796 0.809254 0.813315 0.853182 0.867570 0.901188 0.922896 0.950903 0.967335 0.982740 0.998618 1.000398 1.023065 1.041514 1.056210 1.066036 1.089826 1.115775 1.124171 1.135018 1.149262 1.167700 1.168504 1.177140 1.221731 1.239489 1.266627 1.279608 1.355801 1.627928 1.705633 4.933120 4.978552 5.044254 5.569838 22.459243 22.586093 22.588178 22.604387 22.625799 22.650931 22.672383 41.510424 41.563417 142.897584 92.156091 29.118361 29.119104 15.959285 15.960273 15.959924 15.956549 15.955230 15.956351 15.955148 13.061717 12.097450 12.095895 12.101392 2.436099 2.674668 1.480193 1.358636 1.324500 1.337688 1.551130 1.655250 1.564038 1.361064 1.516818 1.144056 1.176174 1.153609 1.149213 1.153545 1.009824 0.990733 1.017808 1.340245 1.117983 1.416688 1.358982 1.339331 1.454571 1.334699 1.904892 2.171567 2.034230 2.223092 1.769639 1.921948 1.173870 1.218437 1.180776 1.549500 1.324995 1.175547 1.201148 1.336605 1.178569 1.154785 1.373657 1.337289 1.495308 1.180285 0.985181 1.167249 1.323329 1.235650 1.001218 1.514217 1.158855 1.690401 1.486479 1.653139 1.420954 1.623204 1.291783 1.074128 1.738230 1.446456 1.279624 1.560641 1.398305 2.151880 2.001250 1.268938 2.349710 1.268981 2.808053 1.547109 2.097326 2.218343 2.371381 1.633779 2.141684 1.930243 2.511471 2.185227 2.149087 2.448943 2.841958 2.745408 3.014786 2.951941 2.869155 3.043090 3.112262 3.039480 3.103336 2.870476 3.021825 2.696832 2.701448 2.668879 2.618857 2.580408 2.862902 2.722494 2.688702 2.673154 2.639782 2.687148 2.735610 2.710674 3.079534 2.613149 2.830374 2.913211 4.789070 5.267733 9.644526 9.672691 10.105281 21.790904 57.409448 57.396662 57.397583 57.393444 57.397154 57.398204 57.376091 105.848971 105.844976 369.832661 7.124081931375D+02 PT1098.100S 2017-06-14T16:31:07.000+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 Si O O C C C C C C C H H H H H H H H H H H H H H H H 1.493940 -0.560378 -0.560385 0.242981 -0.359883 -0.359748 -0.736479 -0.697316 -1.062672 -1.051483 0.223275 0.192344 0.192338 0.223190 0.212656 0.222847 0.222806 0.208875 0.208841 0.253281 0.251254 0.236300 0.251260 0.247994 0.256220 0.247941 0.00000 -9.91599 -9.89113 -9.87843 -9.87692 -9.87691 -5.10889 -3.52182 -3.51946 -3.51698 -0.91008 -0.88142 -0.73758 -0.64502 -0.62109 -0.61685 -0.60264 -0.59988 -0.50291 -0.44683 -0.42080 -0.41538 -0.40081 -0.38450 -0.37200 -0.36559 -0.36025 -0.35413 -0.35180 -0.34357 -0.33552 -0.32354 -0.31149 -0.31146 -0.29611 -0.28802 -0.26477 -0.22818 -0.21197 -0.20899 0.03246 0.03587 0.06209 0.06575 0.09161 0.10705 0.11709 0.11829 0.13343 0.13522 0.13777 0.14018 0.15494 0.15674 0.16463 0.16778 0.16795 0.18508 0.19187 0.19628 0.20283 0.20453 0.21739 0.21915 0.22512 0.23372 0.26120 0.26601 0.27807 0.28197 0.29014 0.29231 0.30513 0.31503 0.32255 0.34788 0.35422 0.37124 0.38842 0.39796 0.41165 0.42407 0.43010 0.44388 0.47317 0.49411 0.51713 0.52668 0.53255 0.57075 0.58753 0.75480 0.80925 0.81332 0.85318 0.86757 0.90119 0.92290 0.95090 0.96734 0.98274 0.99862 1.00040 1.02306 1.04151 1.05621 1.06604 1.08983 1.11578 1.12417 1.13502 1.14926 1.16770 1.16850 1.17714 1.22173 1.23949 1.26663 1.27961 1.35580 1.62793 1.70563 4.93312 4.97855 5.04425 5.56984 22.45924 22.58609 22.58818 22.60439 22.62580 22.65093 22.67238 41.51042 41.56342 142.89758 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -65.49140 -18.74081 -18.74081 -9.94205 -9.94205 -9.91599 -9.89113 -9.87843 -9.87692 -9.87691 -5.10889 -3.52182 -3.51946 -3.51698 -0.91008 -0.88142 -0.73758 -0.64502 -0.62109 -0.61685 -0.60264 -0.59988 -0.50291 -0.44683 -0.42080 -0.41538 -0.40081 -0.38450 -0.37200 -0.36559 -0.36025 -0.35413 -0.35180 -0.34357 -0.33552 -0.32354 -0.31149 -0.31146 -0.29611 -0.28802 -0.26477 -0.22818 -0.21197 -0.20899 0.03246 0.03587 0.06209 0.06575 0.09161 0.10705 0.11709 0.11829 0.13343 0.13522 0.13777 0.14018 0.15494 0.15674 0.16463 0.16778 0.16795 0.18508 0.19187 0.19628 0.20283 0.20453 0.21739 0.21915 0.22512 0.23372 0.26120 0.26601 0.27807 0.28197 0.29014 0.29231 0.30513 0.31503 0.32255 0.34788 0.35422 0.37124 0.38842 0.39796 0.41165 0.42407 0.43010 0.44388 0.47317 0.49411 0.51713 0.52668 0.53255 0.57075 0.58753 0.75480 0.80925 0.81332 0.85318 0.86757 0.90119 0.92290 0.95090 0.96734 0.98274 0.99862 1.00040 1.02306 1.04151 1.05621 1.06604 1.08983 1.11578 1.12417 1.13502 1.14926 1.16770 1.16850 1.17714 1.22173 1.23949 1.26663 1.27961 1.35580 1.62793 1.70563 4.93312 4.97855 5.04425 5.56984 22.45924 22.58609 22.58818 22.60439 22.62580 22.65093 22.67238 41.51042 41.56342 142.89758 0.40236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11263 0.00000 0.00056 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-0.00059 0.04102 -0.04152 -0.00961 0.01522 -0.01124 -0.01233 -0.06661 0.00234 -0.06511 0.01274 -0.04812 -0.00302 0.07097 0.00944 -0.05742 0.00974 -0.03816 -0.01835 0.03848 0.04214 0.02135 0.03631 0.00130 -0.02030 -0.01063 0.02745 0.02947 -0.03627 -0.06762 0.03521 0.02135 0.04924 -0.00920 0.01657 0.02108 0.00149 -0.00693 -0.00711 0.00667 -0.07322 0.00326 -0.06306 -0.00545 0.03206 0.02031 0.01988 -0.00678 0.07527 -0.05327 0.22540 -0.02073 0.11489 -0.01162 0.17765 -0.07412 0.05544 -0.17947 -0.06555 0.37459 -0.02095 0.37695 0.06354 -0.40318 0.60560 0.56712 0.17407 0.53042 -0.47922 0.13446 0.22955 0.10278 0.08650 0.51209 0.15545 -0.17748 -0.20592 0.03366 -0.01062 -0.10572 -0.01509 -0.01322 -0.00877 0.00940 0.00113 0.00048 0.01028 0.01383 0.00508 -0.00078 0.00074 0.00072 -0.00502 0.00204 0.00018 -0.00015 0.00030 -0.00017 0.00018 -0.00008 -0.00004 -0.00016 -0.00072 0.00300 0.00285 -0.00011 -0.00269 -0.00373 0.00136 0.00345 -0.00203 0.00792 -0.00843 -0.00225 -0.00464 0.00133 -0.01542 -0.01184 -0.01410 -0.00929 0.02338 0.03261 0.03239 -0.03397 0.10951 -0.07633 0.06457 0.09581 0.01770 -0.07203 0.00118 0.00982 -0.05155 -0.03558 -0.01675 -0.03704 -0.02578 0.03391 -0.29210 0.29224 -0.14885 -0.00363 -0.40287 -0.01356 0.17659 -0.08405 -0.37774 -0.18825 0.03855 -0.89216 0.13946 -0.70129 -0.05575 0.70835 0.20708 -1.30837 0.01394 -0.84822 0.12414 0.50870 0.73308 0.14559 0.19482 0.15542 -0.03746 0.08459 0.32356 0.42667 -0.24293 -0.36337 0.14641 0.13811 0.26474 -0.13432 0.01488 -0.30158 -0.01416 -0.08242 -0.05654 0.07690 -0.46635 0.15549 -0.58241 -0.15752 0.14553 0.04616 0.07012 0.00989 0.70027 -0.09965 0.09171 -0.15815 -0.83906 -0.44478 -0.33034 0.71488 -0.44601 0.28923 0.26702 -0.60160 -0.14953 -0.49409 -0.20764 0.88744 -1.02289 -1.06274 -0.02286 -1.09167 0.97549 -0.13478 -0.32240 -0.16420 -0.19942 -0.53018 -0.28114 0.22118 0.25414 0.01780 0.22478 0.16138 0.01249 0.23232 0.24313 -0.11713 -0.00171 -0.00522 -0.08829 -0.08914 -0.03179 0.01845 -0.01821 0.01732 0.01158 -0.03175 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74957 1.22054 0.89657 1.08469 0.84125 0.18248 1.97405 1.97855 1.96789 0.01061 0.00830 0.01480 0.42465 0.48728 0.32727 0.10761 0.15896 0.09522 1.13229 0.85961 0.92316 0.94529 0.99856 1.25100 1.18851 0.30748 0.49588 0.46954 1.13229 0.85961 0.92316 0.94529 0.99857 1.25096 1.18853 0.30749 0.49586 0.46954 1.17439 0.81408 0.72849 0.46148 0.85044 0.86238 0.85265 0.00602 0.00791 0.01163 1.17447 0.81413 0.74079 0.63021 0.72557 0.90926 0.92721 0.06934 0.16297 0.17063 1.17447 0.81413 0.74079 0.63022 0.72558 0.90926 0.92720 0.06934 0.16301 0.17060 1.17425 0.81428 0.72228 0.71534 0.87391 0.90868 0.92164 0.15280 0.20342 0.23599 1.17425 0.81428 0.72411 0.69796 0.92970 0.85843 0.91697 0.23351 0.12699 0.20898 1.17414 0.81442 0.70282 0.83560 0.91586 0.93331 0.91353 0.24521 0.27717 0.23727 1.17412 0.81444 0.70543 0.83011 0.92786 0.92916 0.91585 0.25353 0.26381 0.22990 0.51617 0.26756 0.51495 0.30262 0.51495 0.30262 0.51617 0.26756 0.51018 0.28136 0.50936 0.27097 0.50936 0.27096 0.51052 0.28519 0.51052 0.28519 0.50994 0.23945 0.50078 0.25201 0.50241 0.25537 0.50078 0.25201 0.50073 0.25303 0.50097 0.23964 0.50073 0.25303 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 Si O O C C C C C C C H H H H H H H H H H H H H H H H 1.469709 -0.571314 -0.571309 0.230531 -0.324582 -0.324594 -0.722596 -0.685182 -1.049341 -1.044215 0.216267 0.182437 0.182437 0.216269 0.208465 0.219672 0.219672 0.204284 0.204284 0.250601 0.247209 0.242217 0.247209 0.246240 0.259387 0.246241 0.00000 2.74111797e-01 4.82554188e-01 -9.63472757e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6967 1.2265 -0.0002 1.4106 -62.6236 -68.8663 -75.6652 0.3389 -0.0002 -0.0015 6.4281 0.1854 -6.6135 0.3389 -0.0002 -0.0015 17.4693 -7.2015 0.0012 10.9629 -4.9870 0.0016 19.6077 -1.2474 0.0013 0.0017 -1604.1429 -528.1332 -400.8153 4.6665 0.0084 21.4718 0.0147 0.0081 0.0135 -372.3480 -310.2289 -154.1507 0.0136 -0.0020 -1.7698 0 -715.629586 3.829E-9 2.506E-5 4.7791142,0.1378504,-4.9169646,0.2519509,-0.0001641,-0.0011504 C01 [X(C7H16O2Si1)] 0.2741118 0.4825542 -0.0000963 @ 0.000070110 0.000050694 -0.000000305 -0.000066322 -0.000026669 0.000058874 -0.000066339 -0.000026365 -0.000058422 -0.000046826 -0.000006273 0.000000073 0.000073950 0.000012386 -0.000055628 0.000073807 0.000012321 0.000055560 0.000037906 0.000004779 0.000000130 0.000002237 0.000027156 -0.000000053 -0.000001560 -0.000006317 -0.000000057 -0.000002112 -0.000005097 -0.000000134 -0.000010530 0.000003037 0.000000466 -0.000007697 -0.000017512 0.000003470 -0.000007702 -0.000017471 -0.000003443 -0.000010443 0.000003011 -0.000000551 0.000000342 -0.000012992 0.000000043 -0.000003861 0.000003349 -0.000007672 -0.000003803 0.000003387 0.000007598 -0.000005364 0.000002279 0.000004648 -0.000005381 0.000002225 -0.000004674 0.000004595 -0.000003312 -0.000000041 0.000005804 -0.000010063 -0.000003197 -0.000020868 0.000001759 0.000000076 0.000005801 -0.000009952 0.000003326 -0.000001479 0.000004758 0.000004531 -0.000012752 0.000006168 -0.000000060 -0.000001515 0.000004712 -0.000004558 144.1592 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000084632 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1592 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29596.inp" -scrdir="/scratch/" chk=000084632-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 000084632 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 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000032 0.008019 0.001885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.341199e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.3807305507 140 316 140 44 44 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 26 26 26 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.748830 0.000000 1.748835 2.758324 0.000000 3.194556 2.537448 2.537446 0.000000 2.771262 1.471500 3.033381 1.560109 0.000000 2.771239 3.033353 1.471504 1.560109 2.550823 0.000000 4.625412 3.855407 3.855411 1.548876 2.514940 2.514944 0.000000 3.713508 3.040724 3.040687 1.546907 2.550736 2.550733 2.542354 0.000000 1.899217 2.998766 2.998759 4.419866 3.755510 3.755455 5.550341 5.347695 0.000000 1.882201 2.945962 2.945979 4.589555 4.255921 4.255929 6.126145 4.526417 3.178311 0.000000 3.677141 2.067042 4.039323 2.199578 1.105045 3.515476 2.777759 2.775141 4.691360 4.919907 0.000000 3.108563 2.124717 3.411196 2.195096 1.113985 2.797647 2.701821 3.511371 3.499958 4.824399 1.797697 0.000000 3.108488 3.411105 2.124721 2.195097 2.797619 1.113986 2.701853 3.511371 3.499837 4.824358 3.808479 2.581828 0.000000 3.677133 4.039319 2.067043 2.199579 3.515477 1.105043 2.777741 2.775163 4.691289 4.919956 4.366219 3.808486 1.797698 0.000000 4.815558 4.143038 4.143053 2.211862 2.766116 2.766110 1.107302 3.518783 5.358634 6.508962 3.143809 2.482284 2.482307 3.143763 0.000000 5.252793 4.156035 4.711328 2.199435 2.767070 3.494323 1.106021 2.794871 6.245631 6.650327 2.570612 3.051022 3.730672 3.795035 1.789737 0.000000 5.252793 4.711326 4.156036 2.199434 3.494320 2.767088 1.106020 2.794858 6.245622 6.650335 3.795040 3.730653 3.051089 2.570607 1.789738 1.785131 0.000000 4.450349 4.056472 3.392726 2.196566 3.519863 2.795938 2.795547 1.106166 6.058679 5.178478 3.794006 4.362879 3.795662 2.562909 3.817436 3.149313 2.591981 0.000000 4.450325 3.392737 4.056426 2.196568 2.795920 3.519863 2.795574 1.106166 6.058675 5.178430 2.562862 3.795634 4.362884 3.794036 3.817462 2.592025 3.149331 1.792447 0.000000 3.164017 2.723888 2.723812 2.198922 2.811654 2.811623 3.510240 1.102768 4.980744 3.596235 3.131852 3.841584 3.841549 3.131842 4.378113 3.810736 3.810712 1.787521 1.787523 0.000000 2.512462 3.258861 3.944578 5.131158 4.186743 4.700673 6.262345 5.994999 1.105132 3.412188 4.956113 3.916900 4.468182 5.690456 6.063290 6.828640 7.058823 6.814550 6.574810 5.568512 0.000000 2.520958 3.227097 3.227073 4.206628 3.552320 3.552237 5.078956 5.391674 1.105056 4.123571 4.505883 2.997788 2.997632 4.505764 4.691510 5.799064 5.799045 6.076254 6.076267 5.248623 1.786603 0.000000 2.512456 3.944579 3.258856 5.131163 4.700733 4.186705 6.262358 5.994986 1.105133 3.412174 5.690523 4.468324 3.916823 4.956051 6.063313 7.058843 6.828644 6.574804 6.814531 5.568481 1.790776 1.786603 0.000000 2.499414 3.903051 3.208669 5.282126 5.121534 4.654386 6.793224 5.250051 3.413380 1.104391 5.885829 5.598324 5.168983 5.179423 7.130641 7.429905 7.211629 5.745560 6.018306 4.329732 3.737393 4.414081 3.280531 0.000000 2.486653 3.134407 3.134427 4.463312 4.327987 4.328014 6.006782 4.033177 4.113434 1.103054 4.855492 5.102714 5.102697 4.855577 6.564956 6.446222 6.446236 4.617898 4.617836 2.983449 4.405369 4.953325 4.405356 1.788948 0.000000 2.499408 3.208642 3.903062 5.282116 4.654361 5.121525 6.793209 5.250059 3.413377 1.104392 5.179362 5.168995 5.598252 5.885863 7.130621 7.211607 7.429901 6.018359 5.745518 4.329761 3.280543 4.414081 3.737377 1.790353 1.788947 0.000000 C7H16O2Si 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26SiOOCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s4;s4;s1;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9250575 0.7743578 0.7469932 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= 4656 NPrTT= 22412 LenC2= 4504 LenP2D= 15163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -715.280495208359 -715.373972990190 -0.093477781831 -715.608842351988 -0.234869361798 -715.620809237358 -0.011966885369 -715.629531915021 -0.008722677663 -715.629611422218 -0.000079507197 -715.629617942628 -0.000006520410 -715.629580753060 0.000037189568 -715.629581056198 -0.000000303138 -715.629581050901 0.000000005297 -715.629581073492 -0.000000022591 -715.629581073790 -0.000000000299 -715.629581073810 -0.000000000020 -715.629581073807 0.000000000003 -715.629581074 14 7.124081916756e+02 -3.076288692376e+03 9.518701890756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 9.56D+01 2.66D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 8.82D+00 6.00D-01. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 1.20D-02 1.53D-02. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 2.77D-06 2.42D-04. 34 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 2.22D-10 1.71D-06. 4 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 1.53D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.273 1.658 97.771 0.000 0.000 86.702 165.974 4.096 151.873 0.000 0.000 148.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.100S 2017-06-14T16:35:02.000+02:00 -65.49140 -18.74082 -18.74081 -9.94205 -9.94205 -9.91599 -9.89113 -9.87843 -9.87692 -9.87691 -5.10889 -3.52182 -3.51946 -3.51698 -0.91008 -0.88142 -0.73758 -0.64502 -0.62109 -0.61685 -0.60264 -0.59988 -0.50291 -0.44683 -0.42080 -0.41538 -0.40081 -0.38450 -0.37200 -0.36559 -0.36025 -0.35413 -0.35180 -0.34357 -0.33552 -0.32354 -0.31149 -0.31146 -0.29611 -0.28802 -0.26477 -0.22818 -0.21197 -0.20899 0.03247 0.03587 0.06208 0.06575 0.09161 0.10705 0.11709 0.11829 0.13343 0.13523 0.13777 0.14018 0.15494 0.15675 0.16463 0.16778 0.16795 0.18508 0.19187 0.19628 0.20283 0.20453 0.21739 0.21915 0.22512 0.23372 0.26119 0.26601 0.27807 0.28196 0.29014 0.29231 0.30513 0.31503 0.32255 0.34787 0.35422 0.37124 0.38842 0.39795 0.41164 0.42407 0.43009 0.44388 0.47317 0.49411 0.51712 0.52669 0.53254 0.57074 0.58752 0.75480 0.80926 0.81331 0.85319 0.86757 0.90119 0.92290 0.95090 0.96733 0.98274 0.99862 1.00040 1.02306 1.04151 1.05621 1.06604 1.08982 1.11577 1.12417 1.13502 1.14926 1.16770 1.16850 1.17714 1.22173 1.23949 1.26662 1.27961 1.35580 1.62793 1.70563 4.93312 4.97855 5.04425 5.56983 22.45924 22.58609 22.58818 22.60439 22.62580 22.65093 22.67238 41.51042 41.56342 142.89758 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 Si O O C C C C C C C H H H H H H H H H H H H H H H H 1.469701 -0.571310 -0.571305 0.230482 -0.324575 -0.324587 -0.722600 -0.685134 -1.049335 -1.044198 0.216268 0.182440 0.182439 0.216271 0.208467 0.219674 0.219675 0.204274 0.204274 0.250596 0.247210 0.242217 0.247210 0.246235 0.259376 0.246235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O O C C C C C C C 1.469701 -0.571310 -0.571305 0.230482 0.074133 0.074123 -0.074784 -0.025990 -0.312698 -0.292353 0.00000 -2.66676532e-01 -4.86719324e-01 1.68846538e-05 1.19273317e+02 1.65822503e+00 9.77710430e+01 -1.26483952e-04 -1.98283054e-05 8.67017033e+01 -0.0020 -0.0018 -0.0009 12.7349 17.2569 19.0873 54.3157 98.6012 103.8903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2388 98.5790 103.7641 140.3592 159.1286 162.6193 185.0332 200.0915 213.2688 224.3827 258.4065 296.2008 308.3267 365.1949 377.4318 392.2855 441.2545 546.4563 584.4947 664.2173 715.5394 731.7069 760.5072 805.0326 841.5041 890.5661 901.9069 902.7222 918.6018 932.5072 943.3750 986.9364 997.8705 1020.0487 1055.3572 1172.0439 1192.7983 1194.7984 1268.7032 1299.5242 1306.8070 1316.9279 1333.0117 1357.6791 1380.1577 1400.1103 1435.7533 1440.1187 1444.4817 1450.9908 1457.5582 1459.6127 1465.2448 1478.3439 1480.6015 1486.9988 2922.4156 2930.6274 2968.4737 2980.5562 2987.0188 2998.9315 3039.1123 3044.0931 3062.6309 3067.8148 3072.7588 3091.2367 3092.6031 3095.1851 3101.9076 3111.4940 3.4504 1.0738 2.1710 1.0246 1.1561 2.9523 2.4503 2.7373 1.5132 1.6713 2.3550 3.1044 4.3128 2.9514 2.8135 2.1874 3.3935 5.5113 4.1631 4.5614 2.9851 2.6699 3.7156 1.2401 2.0094 1.7311 1.7680 2.1863 1.5771 1.3756 1.3795 5.2048 2.5686 1.5209 3.0709 2.0162 1.2881 1.9017 2.1247 1.7832 1.2165 1.2023 1.1870 1.2860 1.2049 1.2073 1.0510 1.0539 1.0483 1.0490 1.0729 1.0586 1.0476 1.0774 1.0560 1.0602 1.0671 1.0671 1.0356 1.0367 1.0346 1.0349 1.0958 1.0969 1.0990 1.1000 1.0989 1.0979 1.0983 1.0978 1.0980 1.0985 0.0060 0.0061 0.0138 0.0119 0.0172 0.0460 0.0494 0.0646 0.0406 0.0496 0.0927 0.1605 0.2416 0.2319 0.2361 0.1983 0.3893 0.9697 0.8380 1.1857 0.9005 0.8422 1.2662 0.4735 0.8384 0.8089 0.8474 1.0497 0.7841 0.7048 0.7233 2.9870 1.5069 0.9324 2.0152 1.6318 1.0798 1.5995 2.0150 1.7743 1.2240 1.2285 1.2427 1.3966 1.3523 1.3945 1.2764 1.2879 1.2887 1.3013 1.3429 1.3288 1.3252 1.3873 1.3640 1.3812 5.3693 5.3995 5.3765 5.4264 5.4386 5.4836 5.9631 5.9887 6.0735 6.0998 6.1130 6.1814 6.1890 6.1967 6.2244 6.2660 2.6265 0.1176 0.0064 0.1154 0.0065 0.6528 0.7917 0.2579 0.3505 0.2324 1.5529 6.4740 42.7678 4.6538 8.1012 5.8571 8.2293 5.8895 3.8012 34.3780 35.1215 19.5183 11.9136 0.8247 99.7919 10.4395 99.4447 12.3058 145.1340 23.0184 4.0612 1.0479 159.2976 1.2429 242.2272 5.0679 0.0013 6.6009 0.7304 1.3785 60.5183 42.6439 0.1691 3.9259 23.2737 24.0780 5.8824 0.2024 5.5566 18.6307 0.0123 1.2468 0.1231 11.5831 10.1517 24.0494 23.7060 118.9614 43.9800 27.0110 8.8215 5.7424 29.2685 26.4286 50.9411 0.0248 72.2753 15.3451 8.1980 28.9477 11.8597 10.2996 14 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.00 0.01 0.15 -0.01 0.01 0.15 0.01 0.00 -0.03 0.00 0.04 0.04 0.01 0.04 0.04 -0.01 0.07 -0.17 0.00 -0.14 -0.05 0.00 -0.21 -0.08 0.00 0.17 -0.10 0.00 0.02 0.02 0.00 0.13 0.05 0.02 0.13 0.05 -0.02 0.02 0.02 0.00 0.18 -0.16 0.00 0.04 -0.23 0.00 0.04 -0.23 0.00 -0.17 -0.10 0.00 -0.17 -0.10 0.00 -0.18 0.03 0.00 -0.23 -0.17 0.00 -0.32 0.01 0.00 -0.23 -0.17 0.00 0.17 -0.18 0.00 0.29 -0.04 0.00 0.17 -0.18 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 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