Gaussian 09 GINC-KIMIK2073 CBGUSER 000262869 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.19189999999998 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000262869.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262869 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 28 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 4 25 7 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 26 12 27 28 1.8817 1.9182 1.8618 1.8635 1.4507 0.9778 1.4902 1.121 1.1117 1.1096 1.1122 1.0991 1.1002 1.1042 1.1014 1.103 1.099 1.4069 1.4094 1.3972 1.0866 1.3943 1.0929 1.3975 1.0884 1.4 1.0885 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 4 1 1 1 7 7 13 1 1 1 2 2 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 25 7 13 14 13 14 14 2 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 26 26 12 27 27 11 28 28 109.3316 109.2542 111.7975 109.7979 105.3003 111.2778 108.5721 112.6416 105.0343 109.7863 110.9404 112.0833 105.9157 113.9701 109.5157 108.5455 108.4483 107.81 108.4098 112.3718 111.6211 109.5302 107.6892 107.937 107.5031 110.526 110.6253 112.5532 107.3374 107.5727 108.0258 120.6585 120.2746 119.0646 120.2476 119.9554 119.797 120.2833 119.3985 120.3144 120.4215 119.6999 119.8784 120.4035 119.7992 119.7972 119.5788 120.2551 120.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 25 25 25 1 1 13 13 14 14 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 15 16 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 58.6319 -62.2318 -175.7088 178.8138 57.9501 -55.527 -57.5661 -178.4298 68.0931 46.736 168.4045 -73.4108 -73.1121 48.5564 166.7411 166.9976 -71.334 46.8508 54.2034 175.3073 -65.7547 174.0986 -64.7974 54.1405 -69.7234 51.3806 170.3185 -67.1076 51.6371 172.5897 174.2701 -66.9852 53.9673 55.3638 174.1085 -64.9389 177.1224 54.8655 -62.3183 99.8274 -80.7348 -142.75 36.6878 -24.5783 154.8596 179.2387 -0.7661 -0.2058 179.7893 -179.1909 1.5139 0.2558 -179.0394 -0.0039 -179.8625 -179.9991 0.1423 -0.0963 179.8084 179.1924 -0.9029 0.1659 -179.7427 -179.9758 0.1156 -0.1157 179.793 179.9796 -0.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5573 LenP2D= 18574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.03D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00529 0.00756 0.00997 0.01159 0.01268 0.01684 0.02004 0.02064 0.02076 0.02101 0.02106 0.02125 0.02138 0.02184 0.03977 0.04385 0.05262 0.05431 0.05541 0.05716 0.06021 0.06071 0.06127 0.06165 0.06273 0.09587 0.10626 0.12562 0.13003 0.13461 0.14397 0.14650 0.15898 0.15957 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16025 0.16258 0.17513 0.18806 0.18883 0.20809 0.21573 0.21803 0.22004 0.22024 0.22946 0.23693 0.25061 0.31445 0.32350 0.32434 0.32653 0.33250 0.33371 0.33554 0.33673 0.33786 0.33874 0.34236 0.34498 0.34994 0.35055 0.35258 0.35648 0.39833 0.41525 0.41682 0.44798 0.45676 0.46063 0.48644 0.52589 RFO step: Lambda=-1.02239676D-07. 1 2 3 0.00229377 0.00000292 0.00000000 0.00000225 0.00000023 0.00000023 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 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 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 3.66033 3.64172 3.61189 3.61513 2.80586 1.87219 2.86463 2.09086 2.09243 2.10175 2.09939 2.08946 2.08957 2.08820 2.09004 2.08864 2.08999 2.68575 2.68871 2.67162 2.07407 2.66938 2.07371 2.67233 2.07193 2.67417 2.07221 2.07097 1.88291 1.90672 1.93302 1.90109 1.89295 1.94577 1.91249 1.98133 1.84813 1.88304 1.93223 1.93833 1.87551 1.85242 1.92027 1.92316 1.94219 1.94079 1.88539 1.94688 1.94042 1.91507 1.88281 1.89062 1.88622 1.93367 1.93677 1.94322 1.88234 1.87789 1.88756 2.11853 2.10288 2.06156 2.11268 2.08195 2.08852 2.11039 2.07035 2.10245 2.09878 2.08998 2.09440 2.10097 2.08945 2.09275 2.08199 2.10010 2.10109 1.01887 -1.10451 -3.10840 3.08307 0.95969 -1.04421 -1.05035 3.10945 1.10556 0.94851 3.05162 -1.15452 -1.11930 0.98382 3.06086 3.04317 -1.13690 0.94014 0.95097 3.05339 -1.14421 3.00376 -1.17700 0.90858 -1.19120 0.91123 2.99681 -1.16135 0.92918 3.03266 3.05871 -1.13394 0.96954 0.96568 3.05621 -1.12349 3.07759 0.98873 -1.11402 1.67072 -1.44794 -2.53671 0.62781 -0.45468 2.70984 -3.12161 0.02896 -0.00242 -3.13503 3.12395 -0.01501 0.00455 -3.13441 -0.00048 -3.13496 3.13210 -0.00238 -0.00381 3.13284 3.13511 -0.01143 0.00131 -3.13603 3.13578 -0.00156 0.00081 3.13814 -3.13583 0.00151 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00002 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00010 0.00009 0.00026 -0.00042 -0.00005 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 -0.00008 -0.00011 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00006 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 0.00054 -0.00008 -0.00020 0.00020 -0.00076 0.00032 0.00033 -0.00020 0.00053 -0.00046 0.00013 -0.00024 0.00028 0.00005 0.00003 -0.00025 0.00008 0.00014 -0.00006 -0.00030 -0.00023 -0.00017 0.00020 0.00031 0.00022 0.00058 -0.00053 -0.00065 0.00023 0.00021 0.00019 -0.00010 0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00001 -0.00252 -0.00293 -0.00329 -0.00201 -0.00243 -0.00279 -0.00180 -0.00221 -0.00258 0.00273 0.00287 0.00266 0.00241 0.00255 0.00234 0.00236 0.00251 0.00230 -0.00172 -0.00183 -0.00181 -0.00101 -0.00111 -0.00109 -0.00163 -0.00173 -0.00171 0.00254 0.00286 0.00231 0.00246 0.00279 0.00224 0.00251 0.00284 0.00228 0.00265 0.00254 0.00246 0.00076 0.00060 0.00141 0.00124 0.00169 0.00152 0.00002 0.00000 0.00019 0.00016 -0.00003 -0.00011 -0.00019 -0.00027 -0.00009 -0.00003 -0.00006 0.00000 0.00009 0.00009 0.00017 0.00017 -0.00002 -0.00003 -0.00007 -0.00009 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00018 -0.00004 -0.00009 0.00010 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00006 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00028 -0.00001 -0.00016 0.00005 -0.00015 0.00000 -0.00017 0.00003 0.00010 -0.00021 0.00004 0.00019 -0.00017 0.00007 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00005 0.00015 0.00010 -0.00008 -0.00010 -0.00003 0.00010 0.00008 0.00002 -0.00008 -0.00001 -0.00013 0.00010 -0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00022 -0.00036 -0.00012 -0.00001 -0.00015 0.00010 -0.00012 -0.00025 -0.00001 -0.00028 -0.00028 -0.00030 -0.00046 -0.00045 -0.00047 -0.00040 -0.00039 -0.00041 -0.00099 -0.00102 -0.00090 -0.00063 -0.00067 -0.00054 -0.00078 -0.00082 -0.00070 0.00115 0.00117 0.00108 0.00100 0.00102 0.00093 0.00103 0.00105 0.00096 0.00046 0.00044 0.00048 0.00017 0.00018 0.00035 0.00036 0.00029 0.00030 0.00002 -0.00013 0.00001 -0.00014 0.00011 -0.00006 0.00011 -0.00005 0.00000 -0.00005 0.00015 0.00011 -0.00025 -0.00008 -0.00008 0.00009 -0.00013 0.00002 -0.00008 0.00007 0.00025 0.00010 0.00009 -0.00006 0.00020 -0.00008 0.00005 0.00018 -0.00033 -0.00006 0.00000 -0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00007 -0.00013 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00081 -0.00009 -0.00036 0.00025 -0.00092 0.00032 0.00016 -0.00017 0.00063 -0.00067 0.00017 -0.00005 0.00011 0.00013 0.00003 -0.00027 0.00005 0.00013 -0.00007 -0.00035 -0.00008 -0.00007 0.00012 0.00021 0.00020 0.00068 -0.00045 -0.00062 0.00015 0.00020 0.00007 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00274 -0.00329 -0.00341 -0.00202 -0.00257 -0.00269 -0.00192 -0.00247 -0.00259 0.00244 0.00260 0.00236 0.00195 0.00210 0.00187 0.00196 0.00211 0.00188 -0.00271 -0.00285 -0.00270 -0.00164 -0.00178 -0.00163 -0.00241 -0.00255 -0.00240 0.00369 0.00403 0.00339 0.00346 0.00380 0.00316 0.00354 0.00388 0.00324 0.00312 0.00298 0.00294 0.00094 0.00078 0.00176 0.00160 0.00198 0.00182 0.00005 -0.00014 0.00020 0.00002 0.00008 -0.00017 -0.00007 -0.00032 -0.00009 -0.00008 0.00009 0.00010 -0.00016 0.00001 0.00009 0.00026 -0.00015 -0.00001 -0.00016 -0.00002 0.00027 0.00014 0.00010 -0.00004 3.66053 3.64164 3.61193 3.61530 2.80554 1.87213 2.86463 2.09081 2.09244 2.10175 2.09942 2.08944 2.08952 2.08812 2.08991 2.08865 2.08999 2.68573 2.68871 2.67162 2.07404 2.66935 2.07372 2.67230 2.07192 2.67416 2.07220 2.07095 1.88373 1.90663 1.93266 1.90135 1.89204 1.94609 1.91265 1.98117 1.84876 1.88237 1.93240 1.93828 1.87562 1.85254 1.92029 1.92289 1.94224 1.94091 1.88532 1.94653 1.94035 1.91500 1.88293 1.89083 1.88642 1.93435 1.93633 1.94260 1.88249 1.87809 1.88763 2.11853 2.10290 2.06154 2.11268 2.08195 2.08852 2.11041 2.07040 2.10238 2.09879 2.09000 2.09438 2.10097 2.08945 2.09275 2.08198 2.10009 2.10111 1.01613 -1.10780 -3.11182 3.08105 0.95712 -1.04690 -1.05227 3.10699 1.10297 0.95095 3.05422 -1.15216 -1.11735 0.98592 3.06273 3.04514 -1.13478 0.94203 0.94825 3.05054 -1.14692 3.00212 -1.17878 0.90695 -1.19361 0.90867 2.99440 -1.15767 0.93320 3.03605 3.06217 -1.13014 0.97270 0.96922 3.06009 -1.12025 3.08070 0.99171 -1.11108 1.67166 -1.44716 -2.53495 0.62941 -0.45270 2.71166 -3.12157 0.02882 -0.00222 -3.13502 3.12403 -0.01518 0.00448 -3.13473 -0.00057 -3.13504 3.13220 -0.00228 -0.00397 3.13285 3.13520 -0.01117 0.00116 -3.13604 3.13562 -0.00158 0.00108 3.13828 -3.13573 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000014 0.006997 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.375194e-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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 4 25 7 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 26 12 27 28 1.937 1.9271 1.9113 1.913 1.4848 0.9907 1.5159 1.1064 1.1073 1.1122 1.111 1.1057 1.1058 1.105 1.106 1.1053 1.106 1.4212 1.4228 1.4138 1.0975 1.4126 1.0974 1.4141 1.0964 1.4151 1.0966 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 4 1 1 1 7 7 13 1 1 1 2 2 15 1 1 1 17 17 18 1 1 1 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 25 7 13 14 13 14 14 2 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 26 26 12 27 27 11 28 28 107.883 109.2472 110.7537 108.9245 108.4583 111.4844 109.5779 113.5221 105.8898 107.8904 110.7084 111.0581 107.459 106.1356 110.0232 110.189 111.2791 111.1989 108.0247 111.548 111.1781 109.7256 107.8772 108.3244 108.0725 110.7911 110.969 111.3384 107.8504 107.5951 108.1492 121.383 120.4859 118.1185 121.0477 119.287 119.6634 120.9163 118.6222 120.4614 120.2511 119.7473 120.0004 120.3768 119.7167 119.9059 119.2892 120.3266 120.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 25 25 25 1 1 13 13 14 14 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 15 16 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 58.3769 -63.2837 -178.0984 176.6467 54.9861 -59.8286 -60.1808 178.1586 63.3439 54.3455 174.845 -66.1492 -64.131 56.3685 175.3742 174.3611 -65.1394 53.8663 54.4863 174.9465 -65.5586 172.1028 -67.437 52.0579 -68.2508 52.2094 171.7043 -66.5407 53.238 173.7588 175.2512 -64.9702 55.5506 55.3291 175.1078 -64.3714 176.3327 56.6501 -63.8288 95.7251 -82.9611 -145.3428 35.9711 -26.0512 155.2627 -178.8551 1.6594 -0.1388 -179.6243 178.9892 -0.8603 0.2609 -179.5886 -0.0273 -179.62 179.4563 -0.1365 -0.2181 179.4983 179.6285 -0.655 0.0751 -179.6811 179.6668 -0.0894 0.0462 179.8023 -179.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.19189999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836354 0.000000 1.881677 3.388705 0.000000 1.918200 1.450669 3.099982 0.000000 1.861813 3.650295 3.052470 3.092746 0.000000 1.863494 4.315863 3.101199 3.006425 3.075231 0.000000 2.814318 3.778935 1.490208 3.482302 4.385830 3.498347 0.000000 3.714108 5.108924 2.517567 4.602344 5.274205 3.767568 1.406874 0.000000 3.517558 3.350384 2.514919 3.406733 5.126854 4.355576 1.409396 2.427387 0.000000 4.895286 5.892558 3.799263 5.439860 6.570730 4.772820 2.431410 1.397179 2.795481 0.000000 4.746811 4.460172 3.795508 4.477077 6.451438 5.246601 2.431515 2.796070 1.394268 2.417546 0.000000 5.329335 5.630368 4.303668 5.394509 7.082705 5.431770 2.813530 2.425388 2.424810 1.397501 1.399996 0.000000 2.427266 3.046107 1.120984 3.241012 3.163223 4.014444 2.161339 3.373539 2.702046 4.534259 4.059247 4.813433 0.000000 2.488568 4.419061 1.111740 4.064047 3.217212 3.382289 2.168500 2.674309 3.416243 4.052276 4.571961 4.831737 1.782152 0.000000 2.516519 2.086740 4.045166 1.109627 3.203226 3.294418 4.539653 5.582659 4.501049 6.420324 5.508691 6.395235 4.180639 4.907061 0.000000 2.504717 2.080486 3.402295 1.112207 4.025068 3.064015 3.302489 4.262105 3.022856 4.858072 3.821710 4.678378 3.724462 4.406708 1.802160 0.000000 2.496438 4.611643 3.238891 4.064965 1.099131 3.400796 4.647033 5.343524 5.604066 6.710117 6.916360 7.399407 3.430242 3.013784 4.257088 4.908045 0.000000 2.487253 4.076581 4.020263 3.352581 1.100235 3.241657 5.241264 6.077412 5.915439 7.322961 7.187723 7.815842 4.193853 4.221480 3.090292 4.280335 1.775812 0.000000 2.461732 3.332083 3.294111 3.230789 1.104196 4.014070 4.662379 5.735017 5.207488 7.008516 6.583317 7.378348 3.011979 3.567781 3.369979 4.278020 1.781819 1.777788 0.000000 2.474840 5.203695 3.377469 3.984897 3.255303 1.101351 3.901616 3.917274 4.994107 5.006173 5.882684 5.894613 4.350548 3.288864 4.269813 4.124712 3.216206 3.456054 4.292397 0.000000 2.477336 4.530956 3.253655 3.256233 4.026103 1.102973 3.150866 3.181763 3.908891 3.954175 4.557049 4.582916 4.250911 3.629520 3.710221 2.931522 4.363694 4.281797 4.867349 1.775814 0.000000 2.500247 4.584954 4.062247 3.167757 3.363562 1.098959 4.477129 4.797038 5.164415 5.699941 6.010349 6.254000 4.864675 4.402928 3.082317 3.241105 3.818535 3.161329 4.311676 1.775254 1.781693 0.000000 3.828697 5.725986 2.730688 5.087800 5.170637 3.640642 2.164892 1.086632 3.415007 2.154477 3.882686 3.407217 3.696766 2.462035 5.979422 4.878201 5.034095 5.957970 5.755311 3.478422 3.196044 4.707350 0.000000 3.467454 2.498166 2.718002 2.957274 4.884291 4.650478 2.166313 3.416631 1.092858 3.888268 2.162526 3.416431 2.523822 3.748805 4.025922 2.766181 5.501263 5.643748 4.765461 5.388915 4.392182 5.339595 4.317548 0.000000 3.692557 0.977790 4.315998 1.990994 4.480876 4.989004 4.533118 5.826155 3.883249 6.460789 4.789891 6.027319 3.979537 5.369970 2.304315 2.342652 5.492329 4.757743 4.139403 5.952786 5.126880 5.117097 6.518704 2.974894 0.000000 5.718508 6.935252 4.670700 6.389234 7.346622 5.337480 3.415482 2.154893 3.883871 1.088390 3.404702 2.157089 5.472169 4.742619 7.321851 5.784546 7.385754 8.068673 7.868121 5.416020 4.472290 6.243511 2.476410 4.976653 7.506726 0.000000 5.492783 4.659867 4.666776 4.882658 7.157795 6.079030 3.416654 3.884547 2.153410 3.403836 1.088478 2.158539 4.763795 5.521509 5.853894 4.178217 7.718857 7.851054 7.186601 6.807419 5.398705 6.743097 4.971161 2.486859 4.785349 4.303687 0.000000 6.368373 6.532026 5.389661 6.316995 8.145595 6.358424 3.899545 3.409699 3.408162 2.159133 2.160436 1.086021 5.876852 5.896997 7.279415 5.511818 8.473149 8.849791 8.444171 6.822239 5.434990 7.123326 4.303437 4.312491 6.831088 2.486894 2.486637 0.000000 1.3341131 0.5248121 0.4415215 -9.89129 -9.88955 -9.88932 -9.88422 -9.87504 -9.86437 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 0.74954 1.22056 0.89619 1.08469 0.80628 0.25330 1.97579 1.97496 1.97608 0.00981 0.01006 0.00964 0.44680 0.44234 0.45004 0.14232 0.11822 0.11466 1.13231 0.85956 0.93885 0.91579 1.35592 0.95782 1.13605 0.55008 0.19432 0.43303 1.17413 0.81424 0.69407 0.87401 0.90644 0.91370 0.92254 0.13384 0.31149 0.23455 1.17433 0.81430 0.71942 0.78109 0.93382 0.83277 0.86088 0.20665 0.16588 0.18622 1.17412 0.81441 0.70408 0.82598 0.94469 0.91234 0.92079 0.26849 0.23027 0.24042 1.17411 0.81441 0.70325 0.82995 0.91617 0.92979 0.93264 0.23138 0.25390 0.26021 1.17440 0.81395 0.75682 0.37028 0.88030 0.92491 0.78336 -0.10728 -0.22931 0.12940 1.17436 0.81404 0.75166 0.53189 0.90023 0.93113 0.79994 0.08092 0.20904 0.23924 1.17435 0.81400 0.75205 0.54350 0.91392 0.92886 0.78987 0.08712 0.16394 0.22128 1.17439 0.81412 0.75588 0.50409 0.90637 0.93211 0.78251 0.09102 0.05615 0.21306 1.17439 0.81411 0.75536 0.50778 0.90268 0.93718 0.78197 0.01344 0.12796 0.22442 1.17437 0.81416 0.75339 0.52108 0.91490 0.91575 0.79541 0.15651 -0.02281 0.23325 0.49841 0.23762 0.50462 0.25216 0.51306 0.27496 0.51085 0.27030 0.50499 0.25997 0.50477 0.25966 0.50203 0.24669 0.50410 0.25973 0.50263 0.24026 0.50520 0.25496 0.52147 0.24379 0.51365 0.20818 0.49596 0.15632 0.52054 0.25436 0.52069 0.25345 0.52090 0.24979 1.0758 0.0109 -1.5709 1.9040 -78.2539 -72.6647 -81.9426 0.8485 -0.9420 -5.5809 -0.6335 4.9557 -4.3222 0.8485 -0.9420 -5.5809 -78.3962 40.6386 6.0616 -20.6236 8.4260 -22.0071 -11.3396 10.1142 -6.6497 -7.5852 -2457.5015 -716.3106 -409.2880 64.2166 -9.4790 90.6051 -40.5587 -16.3436 9.3076 -519.7293 -490.9950 -207.1381 -14.7494 -19.1813 20.3859 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 0 164.19189999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740224 0.000000 1.936961 3.313435 0.000000 1.927117 1.484798 3.123790 0.000000 1.911328 3.436925 3.137801 3.123483 0.000000 1.913042 4.376563 3.168223 3.115768 3.160893 0.000000 2.897151 3.828594 1.515898 3.527402 4.500834 3.609248 0.000000 3.772468 5.158567 2.561594 4.617362 5.397532 3.814019 1.421239 0.000000 3.631613 3.514937 2.551619 3.496660 5.252212 4.529756 1.422806 2.439336 0.000000 4.968438 6.011103 3.862459 5.466717 6.706223 4.840312 2.468040 1.413759 2.821290 0.000000 4.861571 4.675272 3.854010 4.558799 6.588828 5.422732 2.466775 2.818704 1.412576 2.441380 0.000000 5.429277 5.816922 4.374927 5.449209 7.227258 5.562708 2.859196 2.452122 2.453486 1.414137 1.415112 0.000000 2.479827 2.958778 1.106435 3.280163 3.228257 4.080620 2.169869 3.408391 2.726169 4.592892 4.109485 4.879499 0.000000 2.509099 4.315082 1.107268 4.070303 3.302558 3.369152 2.174905 2.707436 3.437848 4.104741 4.617776 4.891709 1.784761 0.000000 2.533478 2.154117 4.093015 1.112196 3.292447 3.358522 4.575701 5.567218 4.574762 6.395856 5.552991 6.396432 4.266805 4.939543 0.000000 2.534905 2.152162 3.372197 1.110951 4.086755 3.263893 3.276466 4.223848 3.013307 4.827182 3.812553 4.659331 3.679854 4.369907 1.798845 0.000000 2.535373 4.391277 3.309741 4.093003 1.105696 3.461002 4.753128 5.474919 5.713963 6.855610 7.047028 7.547838 3.467005 3.095643 4.342188 4.967247 0.000000 2.530397 3.902710 4.106341 3.400417 1.105751 3.324356 5.359869 6.192003 6.055242 7.449081 7.335169 7.959264 4.268060 4.297212 3.196525 4.383226 1.787704 0.000000 2.509974 3.064525 3.375614 3.246126 1.105026 4.101856 4.762404 5.850659 5.308902 7.134130 6.695497 7.504526 3.089498 3.669493 3.468677 4.291159 1.792184 1.789378 0.000000 2.526864 5.214413 3.436674 4.084067 3.342749 1.106002 4.010098 3.987929 5.152651 5.100295 6.055231 6.040503 4.393401 3.268878 4.345975 4.307766 3.281207 3.544521 4.376949 0.000000 2.528769 4.661810 3.328355 3.365892 4.115541 1.105263 3.275622 3.221843 4.107858 4.018866 4.759619 4.728225 4.328472 3.618638 3.742054 3.137875 4.433753 4.362597 4.960065 1.787252 0.000000 2.534297 4.666089 4.130699 3.291136 3.425296 1.105973 4.592849 4.846016 5.353501 5.769325 6.202470 6.393009 4.937544 4.395784 3.157673 3.490684 3.855844 3.222769 4.381249 1.784919 1.790618 0.000000 3.865179 5.730603 2.768319 5.090594 5.287909 3.624182 2.179603 1.097549 3.435638 2.176965 3.916216 3.443438 3.727563 2.490616 5.955109 4.848009 5.166062 6.060557 5.872944 3.490864 3.156329 4.695132 0.000000 3.598749 2.714269 2.739155 3.099140 5.003482 4.858421 2.173577 3.430665 1.097361 3.918622 2.184318 3.449811 2.527531 3.757354 4.169907 2.793987 5.592366 5.791340 4.855120 5.564828 4.624543 5.573461 4.338153 0.000000 3.644269 0.990720 4.239674 2.042546 4.303388 5.134198 4.568488 5.880542 4.001588 6.583376 4.975187 6.204913 3.858502 5.272092 2.410794 2.452151 5.304326 4.628945 3.873890 6.047122 5.341830 5.302991 6.541760 3.106515 0.000000 5.780834 7.047151 4.737213 6.406398 7.481235 5.369561 3.456482 2.176939 3.917680 1.096419 3.437413 2.180005 5.536657 4.800144 7.278098 5.756665 7.536323 8.188171 7.997371 5.482708 4.489669 6.273975 2.500957 5.015002 7.633059 0.000000 5.618135 4.925678 4.726294 4.984952 7.294764 6.283878 3.455830 3.915242 2.175666 3.436758 1.096566 2.179988 4.814516 5.569799 5.920760 4.188212 7.845959 8.004565 7.292660 7.002893 5.634073 6.972027 5.012747 2.512503 5.018331 4.346421 0.000000 6.473851 6.748179 5.470832 6.377019 8.297024 6.494227 3.955096 3.446392 3.447534 2.183080 2.184570 1.095908 5.954794 5.968045 7.276100 5.502496 8.630887 8.998974 8.576531 6.976366 5.583564 7.268082 4.349160 4.357376 7.043610 2.515711 2.516139 0.000000 1.3307428 0.5016437 0.4260822 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= 157 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5565 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -754.230182396991 -754.346912482219 -0.116730085228 -754.575577367029 -0.228664884810 -754.579940147819 -0.004362780790 -754.584708131482 -0.004767983663 -754.584790749287 -0.000082617805 -754.584809788046 -0.000019038759 -754.584812221426 -0.000002433380 -754.584754824246 0.000057397180 -754.584755120505 -0.000000296259 -754.584755060212 0.000000060293 -754.584755157560 -0.000000097348 -754.584755160012 -0.000000002452 -754.584755160162 -0.000000000151 -754.584755160169 -0.000000000007 -754.584755160160 0.000000000009 -754.584755160 16 7.517483536933e+02 -3.359914370012e+03 1.059684256498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23267440e-01 4.27502819e-03 -6.18034347e-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 14 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003897408 0.011515114 -0.005336814 -0.000406526 0.002331988 0.023485342 0.005802707 0.003980051 0.021943709 -0.003193670 -0.000179941 -0.014169208 0.012751752 0.001996536 0.007371266 -0.006088329 -0.010019199 -0.007719328 -0.000549199 -0.000961721 0.006178560 0.001633754 -0.001909628 -0.000275008 0.006407641 0.005049015 0.001195118 -0.006970718 -0.008479000 -0.002785760 -0.004469653 0.008606637 -0.003310514 -0.008168579 0.002585579 -0.003604611 -0.003031173 -0.005084679 -0.004378696 -0.000120416 0.001622833 -0.003084298 0.001068899 -0.005727254 -0.004511778 0.001512784 -0.005605994 -0.004330185 -0.000071035 -0.003347755 0.002373044 0.002869547 -0.000492789 -0.002045508 0.001452242 0.000203396 0.001480413 0.000226365 -0.003466542 0.000169507 -0.001315164 -0.000394672 -0.001519730 0.002857043 0.000460496 -0.002878571 0.002291477 -0.006241597 0.002327850 0.002488466 0.001289970 0.001349758 0.000632036 0.010101963 -0.003360423 -0.003692218 -0.004118387 -0.000938919 -0.001601786 0.005208749 -0.001029141 -0.006213657 0.001076831 -0.002596074 0.023485342 0.005823394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.592841476248 -754.592883428793 -0.000041952545 -754.592883068151 0.000000360642 -754.592883765256 -0.000000697105 -754.592883783747 -0.000000018490 -754.592883794157 -0.000000010411 -754.592883794485 -0.000000000327 -754.592883794501 -0.000000000016 -754.592883794499 0.000000000002 -754.592883794 9 7.511233441538e+02 -3.337122105257e+03 1.048658175451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -65.432865 -18.760155 -9.922191 -9.908968 -9.897663 -9.896960 -9.895203 -9.894137 -9.890420 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0.766811 0.798721 0.863167 0.881115 0.890512 0.913290 0.927562 0.931159 0.965377 0.985880 1.003602 1.029243 1.039806 1.063471 1.076116 1.093983 1.104798 1.110607 1.123587 1.151178 1.166622 1.174998 1.183139 1.234108 1.251315 1.344277 1.374260 1.503771 1.624321 5.012889 5.052545 5.067939 5.635824 22.335195 22.534653 22.560763 22.562769 22.601956 22.615825 22.644408 22.685444 22.689516 22.787487 41.469116 142.993326 92.155102 29.120049 15.959268 15.956446 15.956127 15.956020 15.956354 15.955184 15.954797 15.955739 15.956172 15.956137 13.055723 12.093171 12.092730 12.092487 2.576993 1.479079 1.509019 1.601421 1.375645 1.318319 1.466677 1.560656 1.432015 1.443357 1.284440 1.314130 1.496047 1.243072 1.293944 1.038009 1.131256 1.108261 0.993029 1.098393 1.002833 1.034287 1.123058 1.081660 1.796285 1.339931 1.371106 1.261802 1.347254 1.696358 2.081369 1.225523 1.264938 1.354133 1.433846 1.438210 1.266382 1.220835 1.178292 1.238424 1.555176 1.405430 1.255048 1.173882 1.063693 1.141027 1.134912 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0.07021 -0.10175 -0.09303 0.04461 0.02609 -0.12603 -0.03951 0.01411 -0.02279 -0.00410 -0.11360 0.07003 -0.05040 0.17010 -0.06379 -0.04222 -0.10074 -0.04728 -0.02872 -0.05881 -0.03745 -0.07808 0.05688 0.39223 -0.51279 0.60196 -0.24789 0.00812 0.27013 -0.07588 -0.37821 -0.88500 0.05425 -0.25455 0.69336 -0.04654 0.00403 0.00328 0.00093 0.00546 0.02188 0.00862 -0.00778 0.00305 -0.00160 0.00088 0.00532 0.00261 -0.00193 0.01310 -0.00040 0.00098 -0.00002 -0.00004 0.00037 -0.00057 0.00231 0.00231 0.00159 -0.00017 -0.00020 0.00083 0.00031 -0.00007 -0.00025 0.00024 0.00002 0.00065 0.00050 -0.00721 0.00074 0.00017 -0.00303 0.00212 -0.00756 0.00495 -0.00011 -0.00488 0.05494 -0.05884 0.02637 0.01268 -0.03388 0.02574 -0.01381 0.08440 -0.06837 0.07255 -0.01776 -0.06810 0.00147 -0.05792 0.00944 -0.14651 -0.00610 -0.04012 -0.02945 -0.00262 -0.00143 -0.00051 0.00361 -0.00217 0.00993 -0.04000 0.07793 0.13430 -0.06522 0.35749 0.09599 0.32058 0.58504 0.21868 -0.52161 -0.16964 -0.05539 0.38027 0.22873 0.01601 0.06167 -0.20493 -0.03465 0.05207 -0.40364 0.03811 0.10306 0.51242 0.03339 0.96816 0.57212 -0.26180 0.13539 0.24147 0.38573 -0.20448 -0.07234 -0.48794 -0.13126 0.69734 0.07532 0.30683 -0.16245 -0.80557 2.73965 0.35093 0.64551 -0.04406 -0.30560 0.00225 0.01884 0.51412 0.14209 0.09928 0.29935 -0.03922 0.09824 -0.39426 -0.01820 -0.61896 -0.57259 -0.23445 3.43324 -1.06309 -0.98433 1.06301 0.41059 -0.60153 -0.00619 -0.02762 -0.20232 -0.09409 -0.28344 0.11880 0.16946 -0.89046 -0.31285 -0.20285 0.51836 0.12408 0.79749 0.55783 0.16365 -0.07182 0.13580 -1.09960 1.18915 -1.37264 0.69167 -0.07306 -0.85831 0.19685 1.24478 3.28118 -0.09724 0.75200 -2.14312 0.27480 -0.02513 -0.01104 -0.05145 0.01581 -0.10514 -0.09818 0.06757 -0.02622 0.00813 0.00637 -0.02302 -0.04885 0.03634 -0.04258 0.00633 0.00416 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 0.74955 1.22055 0.89648 1.08464 0.80768 0.29715 1.97462 1.97451 1.97477 0.01042 0.01036 0.01036 0.43670 0.43716 0.43740 0.14866 0.11504 0.12816 1.13238 0.85951 0.94196 0.92614 1.35323 0.96409 1.10807 0.55126 0.21736 0.42927 1.17418 0.81426 0.69496 0.86913 0.88455 0.91795 0.91567 0.14041 0.28511 0.24383 1.17436 0.81433 0.71844 0.78455 0.93495 0.84149 0.83384 0.22262 0.19106 0.15415 1.17417 0.81444 0.70304 0.83320 0.92638 0.91146 0.91319 0.27256 0.23014 0.24178 1.17416 0.81445 0.70193 0.83653 0.91168 0.92056 0.91910 0.22945 0.26292 0.25930 1.17445 0.81399 0.75624 0.39510 0.87137 0.91623 0.77577 -0.09750 -0.22382 0.13484 1.17440 0.81407 0.75123 0.54724 0.89113 0.92508 0.79422 0.07850 0.19935 0.23742 1.17439 0.81404 0.75186 0.55296 0.90234 0.92267 0.78769 0.09057 0.15748 0.22980 1.17443 0.81415 0.75562 0.51683 0.89590 0.92546 0.77980 0.09063 0.05625 0.21726 1.17442 0.81414 0.75511 0.51914 0.89104 0.93160 0.77917 0.02374 0.12236 0.22175 1.17441 0.81419 0.75320 0.53391 0.90599 0.90795 0.79160 0.15600 -0.02231 0.23513 0.50389 0.23255 0.50669 0.25847 0.51026 0.27445 0.50918 0.26165 0.50303 0.26707 0.50307 0.26583 0.50134 0.24175 0.50266 0.26288 0.50224 0.24336 0.50311 0.26286 0.51661 0.25759 0.51343 0.22960 0.48931 0.16395 0.51663 0.26224 0.51679 0.26228 0.51633 0.25918 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 Si O C C C C C C C C C C H H H H H H H H H H H H H H H H 1.285791 -0.483287 -0.940036 -0.669795 -1.020355 -1.030078 0.483339 -0.412612 -0.383803 -0.226339 -0.232478 -0.250068 0.263561 0.234840 0.215286 0.229178 0.229900 0.231106 0.256908 0.234464 0.254405 0.234034 0.225803 0.256964 0.346732 0.221131 0.220925 0.224484 0.00000 3.72828664e-01 1.11356637e-01 -6.19189107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9476 0.2830 -1.5738 1.8588 -78.9732 -71.7653 -82.4790 1.1440 -0.7700 -4.5819 -1.2340 5.9739 -4.7398 1.1440 -0.7700 -4.5819 -81.8854 44.9922 6.7284 -18.8623 8.8967 -23.3378 -11.3707 8.8894 -2.6949 -6.8217 -2580.0646 -717.0029 -413.7058 67.5789 -8.2196 106.8329 -42.0617 -21.0430 -4.0365 -532.4423 -511.1910 -213.8160 -17.1014 -13.1430 20.5998 0 -754.5928838 6.7E-9 2.144E-5 -0.9174694,4.4414209,-3.5239515,0.8505298,-0.5725075,-3.4065056 C01 [X(C10H16O1Si1)] 0.3728287 0.1113566 -0.6191891 @ -0.000003345 0.000048467 0.000012061 0.000018079 0.000021750 -0.000017033 -0.000037642 0.000007212 0.000045663 0.000002779 -0.000046109 -0.000038508 0.000050069 0.000032940 -0.000000158 -0.000009782 -0.000070472 0.000017216 0.000032936 -0.000036393 -0.000021207 -0.000004110 0.000002841 0.000022928 -0.000007560 -0.000001545 -0.000027421 -0.000002132 0.000017869 -0.000000491 0.000012937 0.000003942 0.000026873 -0.000000617 -0.000010686 -0.000006005 -0.000014764 -0.000014829 0.000011105 0.000034073 -0.000019763 -0.000028894 -0.000005879 0.000018035 0.000015280 0.000000967 0.000017569 0.000005252 -0.000030216 -0.000003356 -0.000010777 -0.000017074 -0.000021625 0.000001328 -0.000000638 -0.000013464 -0.000020168 -0.000026052 0.000023319 -0.000030070 0.000007706 0.000034483 -0.000012344 0.000013976 0.000024130 0.000011503 -0.000002382 0.000008590 -0.000011743 -0.000005729 0.000003281 0.000015870 -0.000013955 -0.000031501 0.000026313 -0.000000320 0.000007423 0.000000800 0.000001958 -0.000003861 0.000005520 0.000006718 0.000001755 0.000007106 164.19189999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000262869 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.19189999999998 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18960.inp" -scrdir="/scratch/" chk=000262869-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 000262869 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 28 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000030 0.050761 0.012724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.926003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.7477353493 160 364 160 49 49 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 28 28 28 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 0 164.19189999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740224 0.000000 1.936961 3.313436 0.000000 1.927117 1.484798 3.123789 0.000000 1.911327 3.436925 3.137801 3.123482 0.000000 1.913042 4.376562 3.168222 3.115767 3.160892 0.000000 2.897151 3.828593 1.515897 3.527402 4.500833 3.609248 0.000000 3.772468 5.158566 2.561592 4.617362 5.397531 3.814019 1.421239 0.000000 3.631613 3.514936 2.551619 3.496659 5.252211 4.529755 1.422806 2.439336 0.000000 4.968437 6.011102 3.862458 5.466716 6.706222 4.840312 2.468041 1.413759 2.821290 0.000000 4.861572 4.675272 3.854010 4.558799 6.588828 5.422733 2.466776 2.818704 1.412576 2.441380 0.000000 5.429277 5.816921 4.374926 5.449208 7.227257 5.562708 2.859197 2.452122 2.453486 1.414137 1.415112 0.000000 2.479826 2.958777 1.106435 3.280162 3.228256 4.080619 2.169869 3.408390 2.726170 4.592892 4.109486 4.879499 0.000000 2.509099 4.315082 1.107268 4.070302 3.302558 3.369152 2.174904 2.707435 3.437848 4.104740 4.617776 4.891709 1.784761 0.000000 2.533479 2.154117 4.093015 1.112196 3.292447 3.358522 4.575701 5.567218 4.574761 6.395856 5.552991 6.396432 4.266805 4.939543 0.000000 2.534905 2.152161 3.372197 1.110950 4.086754 3.263893 3.276466 4.223848 3.013307 4.827182 3.812554 4.659331 3.679853 4.369906 1.798844 0.000000 2.535373 4.391278 3.309742 4.093004 1.105697 3.461002 4.753128 5.474919 5.713964 6.855610 7.047029 7.547838 3.467005 3.095643 4.342189 4.967247 0.000000 2.530397 3.902710 4.106341 3.400417 1.105751 3.324355 5.359868 6.192003 6.055241 7.449081 7.335169 7.959264 4.268060 4.297212 3.196526 4.383225 1.787704 0.000000 2.509973 3.064525 3.375615 3.246126 1.105026 4.101855 4.762404 5.850659 5.308902 7.134130 6.695497 7.504526 3.089498 3.669493 3.468677 4.291158 1.792184 1.789379 0.000000 2.526865 5.214414 3.436674 4.084067 3.342749 1.106002 4.010098 3.987929 5.152651 5.100295 6.055231 6.040503 4.393400 3.268878 4.345976 4.307766 3.281208 3.544521 4.376950 0.000000 2.528770 4.661810 3.328354 3.365892 4.115541 1.105263 3.275622 3.221843 4.107857 4.018865 4.759619 4.728225 4.328471 3.618637 3.742054 3.137875 4.433754 4.362597 4.960065 1.787252 0.000000 2.534297 4.666088 4.130699 3.291136 3.425295 1.105973 4.592849 4.846016 5.353501 5.769325 6.202470 6.393009 4.937543 4.395784 3.157673 3.490683 3.855844 3.222769 4.381250 1.784920 1.790619 0.000000 3.865179 5.730602 2.768318 5.090594 5.287908 3.624182 2.179603 1.097548 3.435637 2.176965 3.916217 3.443438 3.727563 2.490616 5.955109 4.848009 5.166062 6.060556 5.872944 3.490863 3.156329 4.695132 0.000000 3.598749 2.714269 2.739154 3.099139 5.003481 4.858420 2.173576 3.430664 1.097361 3.918622 2.184319 3.449811 2.527530 3.757353 4.169907 2.793987 5.592366 5.791339 4.855120 5.564828 4.624542 5.573461 4.338152 0.000000 3.644270 0.990720 4.239675 2.042546 4.303388 5.134197 4.568488 5.880542 4.001588 6.583377 4.975188 6.204913 3.858502 5.272092 2.410794 2.452151 5.304327 4.628945 3.873890 6.047123 5.341830 5.302991 6.541761 3.106516 0.000000 5.780835 7.047151 4.737213 6.406398 7.481235 5.369562 3.456483 2.176940 3.917680 1.096420 3.437414 2.180006 5.536657 4.800143 7.278098 5.756665 7.536324 8.188171 7.997371 5.482708 4.489669 6.273976 2.500957 5.015002 7.633059 0.000000 5.618136 4.925678 4.726294 4.984952 7.294763 6.283878 3.455830 3.915242 2.175666 3.436758 1.096565 2.179988 4.814516 5.569799 5.920760 4.188212 7.845959 8.004565 7.292659 7.002893 5.634072 6.972026 5.012747 2.512503 5.018331 4.346421 0.000000 6.473852 6.748178 5.470831 6.377018 8.297024 6.494227 3.955097 3.446392 3.447534 2.183080 2.184570 1.095908 5.954795 5.968044 7.276100 5.502496 8.630887 8.998973 8.576531 6.976365 5.583563 7.268082 4.349159 4.357376 7.043610 2.515711 2.516139 0.000000 C10H16OSi 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 0 164.19189999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28SiOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s1;s1;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3307429 0.5016438 0.4260822 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= 5886 NPrTT= 28740 LenC2= 5565 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -754.255740994474 -754.363432005684 -0.107691011210 -754.582297653483 -0.218865647799 -754.587311442801 -0.005013789317 -754.592639193595 -0.005327750794 -754.592693008919 -0.000053815324 -754.592706994429 -0.000013985510 -754.592710069930 -0.000003075501 -754.592886562138 -0.000176492208 -754.592887081424 -0.000000519286 -754.592886990697 0.000000090727 -754.592887145065 -0.000000154368 -754.592887149886 -0.000000004821 -754.592887150422 -0.000000000536 -754.592887150468 -0.000000000046 -754.592887150475 -0.000000000006 -754.592887150 16 7.511233586169e+02 -3.337122261093e+03 1.048658279976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 2.39D+02 9.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 4.17D+01 1.66D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 1.86D-01 7.03D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 2.62D-05 7.94D-04. 42 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 4.69D-09 8.15D-06. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 2.68D-13 4.56D-08. 1 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 1.82D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.919 2.220 136.005 15.785 1.587 96.754 262.382 0.137 257.427 41.981 4.523 163.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.800S Wed Mar 7 03:55:22 2018 -65.43286 -18.76016 -9.92220 -9.90897 -9.89766 -9.89696 -9.89520 -9.89413 -9.89042 -9.87789 -9.86943 -9.86655 -5.05443 -3.46500 -3.46472 -3.46449 -0.91729 -0.76596 -0.68890 -0.66277 -0.63884 -0.60740 -0.60032 -0.59881 -0.53470 -0.51457 -0.45032 -0.44717 -0.41548 -0.40060 -0.39651 -0.38777 -0.36319 -0.36154 -0.35595 -0.35484 -0.34085 -0.34004 -0.32998 -0.31964 -0.30461 -0.29533 -0.28560 -0.26751 -0.26056 -0.24424 -0.21798 -0.21570 -0.19767 -0.02891 -0.02628 0.02273 0.06618 0.07001 0.07372 0.09415 0.09990 0.10841 0.12230 0.13017 0.13583 0.13748 0.14508 0.15195 0.16133 0.16485 0.17279 0.17491 0.17941 0.19051 0.19327 0.19884 0.20562 0.21529 0.23376 0.24330 0.25482 0.26328 0.27552 0.27810 0.28676 0.28758 0.30171 0.30744 0.31038 0.33379 0.33948 0.35312 0.35670 0.37079 0.37944 0.39097 0.39673 0.40851 0.41034 0.41678 0.42852 0.43857 0.44629 0.48099 0.48290 0.51258 0.51798 0.52111 0.54254 0.55849 0.58734 0.60729 0.62423 0.64325 0.65211 0.65901 0.67880 0.71403 0.73624 0.76681 0.79871 0.86317 0.88112 0.89051 0.91329 0.92756 0.93116 0.96538 0.98588 1.00360 1.02924 1.03981 1.06347 1.07611 1.09398 1.10480 1.11061 1.12359 1.15118 1.16662 1.17500 1.18314 1.23411 1.25132 1.34428 1.37426 1.50377 1.62432 5.01289 5.05255 5.06794 5.63583 22.33520 22.53465 22.56076 22.56277 22.60196 22.61583 22.64441 22.68545 22.68952 22.78749 41.46911 142.99333 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 Si O C C C C C C C C C C H H H H H H H H H H H H H H H H 1.285796 -0.483256 -0.939984 -0.669895 -1.020354 -1.030022 0.483359 -0.412618 -0.383866 -0.226361 -0.232451 -0.250074 0.263547 0.234830 0.215309 0.229212 0.229900 0.231106 0.256900 0.234452 0.254392 0.234020 0.225793 0.256990 0.346735 0.221141 0.220910 0.224489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si O C C C C C C C C C C 1.285796 -0.136521 -0.441607 -0.225374 -0.302447 -0.307158 0.483359 -0.186825 -0.126876 -0.005220 -0.011541 -0.025586 0.00000 -3.56807170e-01 1.19813685e-01 6.27017767e-01 1.63919437e+02 2.21973403e+00 1.36005338e+02 1.57848265e+01 1.58711949e+00 9.67537536e+01 -9.4837 -0.0017 -0.0017 -0.0010 6.4572 20.4146 35.3528 56.6983 67.6013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4568 56.5070 67.5675 89.4048 121.4203 130.1915 133.1587 165.5640 178.7894 196.1986 204.4669 264.5811 306.3872 326.2654 335.3705 406.9810 470.0586 552.4161 579.9537 616.9131 669.0978 678.0390 703.2839 709.0932 737.7787 764.8069 781.3971 805.4934 839.2101 851.2290 860.7424 905.7749 911.1317 925.8025 935.6789 979.7207 988.1055 994.0369 1027.2823 1063.5437 1130.5372 1163.4857 1170.1559 1173.8895 1184.7031 1189.4796 1216.8805 1292.2875 1302.4971 1323.1368 1327.9056 1379.3016 1438.9276 1441.5839 1445.2931 1449.4526 1452.7964 1454.8759 1459.6699 1480.7615 1587.3195 1611.0859 2935.1307 2979.8459 2982.0107 2990.8430 2993.2308 3056.2230 3079.9535 3083.3651 3086.0078 3092.2000 3111.1154 3114.2335 3129.3677 3138.4283 3158.5782 3544.3515 3.5199 3.8215 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6.0597 6.1369 6.1501 6.1629 6.1886 6.1929 6.2107 6.2973 6.3608 6.4738 7.8965 0.4851 1.3339 0.4189 4.0459 1.1919 0.0395 0.0272 0.9414 6.5744 6.1082 2.3141 20.8035 142.8024 15.6389 6.2374 0.1084 11.6977 1.7353 21.2781 0.1808 0.4706 8.7446 13.7393 49.8730 0.1293 30.3799 8.0514 11.0279 55.9837 26.8139 0.6132 92.2125 154.3538 18.1600 31.7184 0.2974 0.7192 1.1792 8.0749 20.2722 1.1878 18.4084 0.6060 23.3825 28.4720 4.1356 22.2630 36.3941 36.1343 4.5571 1.5779 1.2132 6.6671 4.3306 6.4725 0.9675 11.6632 5.0170 17.4525 34.8095 1.3991 26.8261 45.7507 14.4623 15.9734 17.5141 50.2363 5.4857 7.7140 28.8263 17.5161 11.3230 10.3821 0.2409 8.8416 43.7145 29.8583 0.3549 14 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 -0.01 0.09 -0.03 0.11 0.00 -0.09 0.00 0.12 -0.08 0.06 -0.02 0.14 -0.04 -0.13 -0.11 -0.07 0.00 -0.03 0.00 -0.01 0.01 0.14 -0.01 0.01 -0.15 -0.02 0.07 0.14 -0.01 0.07 -0.16 -0.02 0.11 -0.02 0.00 -0.14 -0.06 0.03 -0.13 0.06 0.17 -0.07 0.12 0.16 -0.14 0.00 -0.07 0.19 -0.10 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