Gaussian 09 GINC-KIMIK2035 CBGUSER 000114640 EM64L-G09RevD.01 22-Aug-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 196.18149999999991 0 1 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21748.inp" -scrdir="/scratch/" chk=000114640.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 000114640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 4 13 5 14 7 6 9 7 10 8 15 8 16 11 17 12 18 13 19 14 20 21 22 1.6829 1.7123 1.3587 1.3589 1.2566 1.4735 1.3398 1.4232 1.3756 1.3412 1.0882 1.5182 1.0841 1.4248 1.0822 1.4153 1.0809 1.3775 1.0823 1.3755 1.0804 1.0809 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 6 2 2 7 4 4 8 3 3 5 6 6 7 4 4 11 5 5 12 9 9 13 10 10 14 1 1 11 2 2 12 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 6 9 9 7 10 10 8 15 15 5 8 8 7 16 16 11 17 17 12 18 18 13 19 19 14 20 20 11 21 21 12 22 22 89.962 106.624 117.5417 115.9556 126.5027 117.8957 110.5644 131.5399 124.5267 116.4551 119.0173 122.0919 118.2465 119.6475 121.6455 121.6198 116.734 109.9799 126.7011 123.319 106.1273 126.5766 127.2961 112.062 124.5886 123.3494 106.1183 127.6029 126.2788 112.0405 120.3475 127.6119 110.566 115.6282 133.8058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 4 4 14 14 5 5 1 1 9 9 1 1 6 6 2 2 10 10 2 2 7 7 4 4 15 15 3 3 5 5 4 4 17 17 5 5 18 18 9 9 19 19 10 10 20 20 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 13 13 5 5 14 14 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 9 11 21 7 10 12 22 8 15 8 15 11 17 11 17 3 8 3 8 12 18 12 18 7 16 7 16 6 16 6 16 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 22 -179.9962 -0.0111 0.0041 -179.9965 179.9792 -0.004 0.0096 -179.9946 178.9989 -0.6651 -0.9844 179.3515 0.0145 179.975 179.9981 -0.0414 178.6305 0.0218 -1.3906 -179.9993 -0.0029 -179.9994 -179.983 0.0204 -179.4831 0.2215 0.173 179.8775 0.1453 -179.573 178.8072 -0.9111 -0.0108 179.9888 -179.9729 0.0267 0.0085 -179.9974 -179.995 -0.0008 0.003 -179.9963 -179.9966 0.0041 -0.0113 179.994 179.9944 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4786 LenP2D= 16054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.41D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00526 0.01113 0.01753 0.01776 0.01870 0.01958 0.01974 0.02023 0.02036 0.02118 0.02165 0.02171 0.02229 0.02299 0.02315 0.02373 0.02513 0.02857 0.04560 0.13270 0.15974 0.16000 0.16000 0.16000 0.16002 0.16024 0.16073 0.19502 0.21530 0.22113 0.22191 0.22432 0.22882 0.24556 0.24969 0.25247 0.26886 0.29453 0.31024 0.32303 0.35043 0.35629 0.35711 0.35784 0.35869 0.35912 0.35949 0.36120 0.36308 0.40667 0.41115 0.44258 0.45206 0.47382 0.49871 0.51657 0.52713 0.53741 0.57138 0.80883 RFO step: Lambda=-4.03451749D-06. 1 2 3 0.00160999 0.00000209 0.00000000 0.00000408 0.00000390 0.00000390 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.43715 3.37182 2.68803 2.64339 2.41769 2.72929 2.64938 2.78803 2.63166 2.59905 2.07839 2.79500 2.06880 2.70600 2.06445 2.72050 2.05501 2.62992 2.06408 2.62499 2.05582 2.05674 2.05365 1.58132 1.85962 2.08263 1.91841 2.28215 2.08444 1.90045 2.29830 2.19869 2.06261 2.02189 2.08087 2.15491 2.04741 2.09872 2.13346 2.05101 1.99268 2.13756 2.15295 1.87652 2.17399 2.23267 1.98120 2.15806 2.14392 1.86479 2.21823 2.20016 1.95117 2.08188 2.25013 1.92339 2.02112 2.33868 3.14159 0.00026 -0.00025 3.14133 3.14140 -0.00001 -0.00010 3.14140 3.13828 -0.00320 -0.00364 3.13806 -0.00021 3.14085 -3.14150 -0.00044 3.14150 -0.00211 -0.00033 3.13924 0.00011 -3.14151 -3.14127 0.00030 3.14119 -0.00093 -0.00050 3.14056 -0.00170 3.14039 -3.14118 0.00091 0.00002 3.14149 -3.14103 0.00043 -0.00017 3.14148 3.14145 -0.00008 0.00018 -3.14140 -3.14128 0.00032 0.00016 -3.14131 -3.14149 0.00023 0.00084 -0.00007 0.00038 0.00012 0.00026 0.00001 -0.00008 -0.00026 0.00031 -0.00012 0.00011 -0.00006 0.00022 0.00044 0.00010 0.00027 0.00007 0.00021 0.00009 0.00034 0.00008 0.00006 0.00005 -0.00003 -0.00006 -0.00026 -0.00015 0.00040 -0.00018 0.00001 0.00017 -0.00012 0.00000 0.00012 0.00016 0.00003 -0.00019 -0.00014 0.00006 0.00008 0.00016 -0.00004 -0.00012 0.00000 0.00004 -0.00005 -0.00016 0.00008 0.00009 -0.00006 -0.00001 0.00007 0.00019 -0.00004 -0.00015 0.00010 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00055 0.00039 0.00030 0.00021 0.00009 -0.00028 0.00031 0.00034 -0.00002 0.00021 0.00003 -0.00029 -0.00002 -0.00011 0.00005 0.00012 0.00001 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00004 0.00004 0.00017 0.00016 -0.00026 0.00010 0.00022 -0.00022 0.00000 0.00011 0.00011 -0.00022 -0.00024 0.00023 -0.00006 -0.00004 0.00001 0.00002 0.00016 -0.00023 0.00007 0.00012 -0.00019 0.00007 0.00014 -0.00009 -0.00005 0.00011 -0.00002 -0.00009 -0.00009 -0.00005 0.00014 -0.00018 0.00012 0.00006 -0.00003 -0.00005 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00041 0.00040 -0.00044 0.00038 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00011 0.00047 0.00052 -0.00039 -0.00033 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00317 -0.00060 0.00091 0.00016 0.00022 -0.00018 -0.00075 -0.00082 0.00019 -0.00021 0.00017 -0.00016 0.00047 0.00068 0.00021 0.00039 0.00014 0.00014 0.00015 0.00034 0.00014 0.00009 0.00008 -0.00045 -0.00060 -0.00144 -0.00066 0.00209 -0.00113 0.00024 0.00089 -0.00050 0.00008 0.00042 0.00055 -0.00019 -0.00036 -0.00044 0.00012 0.00031 0.00084 -0.00042 -0.00042 0.00005 0.00018 -0.00023 -0.00069 0.00030 0.00039 -0.00030 -0.00015 0.00045 0.00096 -0.00049 -0.00047 0.00061 -0.00052 -0.00008 -0.00010 -0.00033 0.00037 0.00019 0.00013 0.00015 0.00011 0.00004 0.00121 0.00103 0.00149 0.00131 0.00021 0.00040 -0.00005 0.00014 0.00011 0.00115 0.00009 0.00113 -0.00034 -0.00012 -0.00032 -0.00010 0.00009 0.00045 0.00027 0.00063 0.00111 0.00076 0.00002 -0.00032 0.00007 0.00003 -0.00011 -0.00016 0.00040 0.00020 0.00017 -0.00003 -0.00033 -0.00012 -0.00029 -0.00008 -0.00031 -0.00023 -0.00011 -0.00004 0.00372 -0.00022 0.00121 0.00036 0.00032 -0.00045 -0.00044 -0.00047 0.00017 0.00000 0.00020 -0.00044 0.00045 0.00057 0.00026 0.00051 0.00015 0.00015 0.00018 0.00029 0.00015 0.00013 0.00012 -0.00041 -0.00043 -0.00128 -0.00091 0.00219 -0.00091 0.00002 0.00089 -0.00039 0.00019 0.00020 0.00034 0.00006 -0.00040 -0.00047 0.00014 0.00033 0.00100 -0.00065 -0.00035 0.00017 0.00000 -0.00016 -0.00055 0.00021 0.00034 -0.00019 -0.00017 0.00036 0.00087 -0.00054 -0.00033 0.00043 -0.00040 -0.00002 -0.00013 -0.00037 0.00042 0.00021 0.00013 0.00017 0.00011 0.00004 0.00116 0.00103 0.00146 0.00133 0.00025 0.00040 -0.00003 0.00012 -0.00030 0.00156 -0.00035 0.00151 -0.00038 -0.00013 -0.00033 -0.00009 0.00009 0.00039 0.00022 0.00052 0.00158 0.00129 -0.00037 -0.00066 0.00007 0.00001 -0.00009 -0.00015 0.00044 0.00021 0.00018 -0.00004 -0.00036 -0.00012 -0.00030 -0.00006 -0.00034 -0.00025 -0.00012 -0.00003 3.44088 3.37160 2.68925 2.64376 2.41801 2.72884 2.64894 2.78755 2.63183 2.59905 2.07860 2.79455 2.06925 2.70657 2.06471 2.72101 2.05517 2.63007 2.06427 2.62528 2.05597 2.05687 2.05377 1.58091 1.85920 2.08135 1.91750 2.28434 2.08353 1.90047 2.29919 2.19830 2.06280 2.02209 2.08121 2.15497 2.04701 2.09825 2.13359 2.05134 1.99368 2.13691 2.15260 1.87669 2.17399 2.23251 1.98065 2.15827 2.14426 1.86460 2.21806 2.20052 1.95204 2.08134 2.24980 1.92382 2.02071 2.33865 3.14146 -0.00011 0.00016 3.14153 3.14153 0.00016 0.00002 3.14144 3.13944 -0.00217 -0.00218 3.13940 0.00004 3.14125 -3.14153 -0.00032 3.14119 -0.00056 -0.00068 3.14075 -0.00027 3.14154 3.14158 0.00021 3.14128 -0.00053 -0.00029 3.14108 -0.00013 -3.14150 -3.14155 0.00026 0.00009 3.14149 -3.14112 0.00028 0.00027 -3.14149 -3.14155 -0.00013 -0.00018 -3.14152 -3.14158 0.00026 -0.00018 -3.14156 3.14158 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000146 0.005400 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.942685e-06 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 1 1 2 2 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 4 13 5 14 7 6 9 7 10 8 15 8 16 11 17 12 18 13 19 14 20 21 22 1.8189 1.7843 1.4224 1.3988 1.2794 1.4443 1.402 1.4754 1.3926 1.3754 1.0998 1.479 1.0948 1.432 1.0925 1.4396 1.0875 1.3917 1.0923 1.3891 1.0879 1.0884 1.0867 -DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 5 1 1 6 2 2 7 4 4 8 3 3 5 6 6 7 4 4 11 5 5 12 9 9 13 10 10 14 1 1 11 2 2 12 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 6 9 9 7 10 10 8 15 15 5 8 8 7 16 16 11 17 17 12 18 18 13 19 19 14 20 20 11 21 21 12 22 22 90.6028 106.5485 119.3258 109.9168 130.7573 119.4294 108.8876 131.683 125.9755 118.179 115.8455 119.2249 123.4673 117.3077 120.2479 122.238 117.5141 114.1719 122.473 123.3551 107.5169 124.5606 127.9225 113.5145 123.6479 122.8377 106.8446 127.0952 126.0602 111.7939 119.2832 128.9229 110.2023 115.8015 133.9962 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 13 13 4 4 14 14 5 5 1 1 9 9 1 1 6 6 2 2 10 10 2 2 7 7 4 4 15 15 3 3 5 5 4 4 17 17 5 5 18 18 9 9 19 19 10 10 20 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 13 13 5 5 14 14 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 9 11 21 7 10 12 22 8 15 8 15 11 17 11 17 3 8 3 8 12 18 12 18 7 16 7 16 6 16 6 16 13 19 13 19 14 20 14 20 1 21 1 21 2 22 2 179.9998 0.015 -0.0146 179.9848 179.9888 -0.0007 -0.0055 179.9889 179.8105 -0.1834 -0.2083 179.7978 -0.0121 179.9572 -179.9947 -0.0254 179.9945 -0.1212 -0.0189 179.8655 0.0063 180.0048 180.0186 0.0171 179.9771 -0.0531 -0.0289 179.9409 -0.0975 -180.0687 -179.9765 0.0522 0.0013 179.9939 -179.9677 0.0249 -0.0095 -180.0063 -180.008 -0.0048 0.0106 -179.9887 -179.9821 0.0186 0.0093 -179.9837 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74102 1.22738 0.97723 1.00693 1.09607 0.82308 1.79262 1.80086 1.80557 0.21081 0.20902 0.20922 0.63724 0.75092 0.79893 0.24578 0.48471 0.80477 1.13229 0.85933 0.95604 0.86631 1.16889 1.08802 1.20967 0.27323 0.19903 0.43941 1.13250 0.85920 0.97334 0.86171 1.34183 1.05467 0.98171 0.46051 0.20820 0.35765 1.17423 0.81393 0.75077 0.58999 0.89983 0.92879 0.85341 -0.09440 -0.08621 0.29043 1.17430 0.81379 0.77674 0.31690 0.98214 0.73743 0.88411 -0.07677 -0.09665 0.22573 1.17440 0.81393 0.75826 0.52455 0.91714 0.96781 0.72176 -0.09167 0.17644 0.19703 1.17450 0.81378 0.78677 0.34469 0.93629 0.87075 0.71456 0.09927 0.02922 0.17549 1.17436 0.81396 0.75369 0.52237 0.90620 0.94258 0.77840 0.00470 0.12698 0.25721 1.17428 0.81405 0.74818 0.52888 0.92937 0.93291 0.79873 0.11144 0.06349 0.21153 1.17431 0.81412 0.75423 0.52893 0.90689 0.96388 0.77709 0.05932 0.16373 0.22089 1.17439 0.81415 0.75805 0.45890 0.90585 0.93542 0.78360 0.00688 0.09608 0.23727 1.17433 0.81420 0.75557 0.47743 0.95951 0.89126 0.80082 0.16949 -0.03670 0.25587 1.17432 0.81417 0.76044 0.61299 0.95866 0.86018 0.83467 0.20144 0.03853 0.30877 1.17441 0.81410 0.77715 0.44442 0.74609 0.98221 0.83995 0.04081 0.13722 0.22507 0.51393 0.20727 0.51986 0.23429 0.51536 0.21984 0.50997 0.19972 0.51605 0.22925 0.51268 0.22172 0.51095 0.21347 0.51358 0.21825 0.4646 3.7841 0.0010 3.8125 -60.7089 -86.9285 -92.4799 3.9946 0.0322 0.0618 19.3302 -6.8894 -12.4408 3.9946 0.0322 0.0618 105.3242 54.7611 0.7450 27.2707 28.1297 -1.1054 33.4928 2.5774 0.3898 -0.5780 -4555.6161 -724.0068 -101.6819 -74.2132 0.5733 -51.5882 -0.7530 -2.5100 -1.0033 -948.8880 -1037.0300 -148.0363 -0.1852 -2.0835 -25.1013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.940263 0.000000 5.399956 3.658149 0.000000 1.818864 5.194034 4.322605 0.000000 6.611734 1.422446 2.378379 5.035320 0.000000 2.822664 4.228888 2.879944 1.444278 3.789522 0.000000 5.272972 2.502470 1.279389 3.846992 1.475360 2.475610 0.000000 4.142744 2.853817 2.431348 2.512237 2.523184 1.375360 1.479048 0.000000 2.647871 5.354679 5.376995 1.401994 5.561636 2.587552 4.640189 3.167933 0.000000 7.884313 2.290245 3.027075 6.378457 1.392614 5.070882 2.617007 3.876724 6.952527 0.000000 2.639008 6.769228 6.657768 2.379117 6.989668 3.788697 6.019661 4.563121 1.431953 8.379224 0.000000 8.867000 2.286546 4.390354 7.227679 2.284461 6.052051 3.742161 4.734704 7.568186 1.439626 8.995734 0.000000 1.784289 7.588955 6.798172 2.561297 7.573705 3.967271 6.407366 5.055072 2.361675 8.930725 1.391694 9.719794 0.000000 8.337889 1.398822 4.637146 6.591998 2.261311 5.608700 3.657349 4.234181 6.702346 2.271794 8.100913 1.389084 8.967771 0.000000 2.920262 4.825825 2.488688 2.189937 4.078830 1.099838 2.615776 2.102414 3.523523 5.192889 4.550498 6.356652 4.425803 6.140506 0.000000 4.614508 2.424650 3.375225 2.818253 2.683269 2.167143 2.209554 1.094763 2.960417 4.068854 4.389319 4.607865 5.164317 3.808004 3.101321 0.000000 3.705183 4.671714 5.420002 2.191739 5.129152 2.936508 4.472389 3.020872 1.092461 6.512145 2.228049 6.944945 3.389281 5.950163 4.005445 2.446108 0.000000 8.193139 3.335370 2.935835 6.843766 2.200034 5.451205 2.997742 4.426300 7.585279 1.087466 8.989208 2.275843 9.402781 3.329716 5.353283 4.830658 7.266061 0.000000 3.692105 7.309522 7.599949 3.406966 7.702520 4.767243 6.862030 5.384775 2.230874 9.094172 1.092266 9.581278 2.185964 8.576643 5.595197 5.033594 2.637829 9.780397 0.000000 9.941723 3.334450 5.295380 8.313477 3.338612 7.122719 4.769275 5.816271 8.649500 2.268315 10.075275 1.087890 10.807676 2.211812 7.383414 5.690066 8.005500 2.764147 10.643278 0.000000 2.503601 8.676993 7.781682 3.621886 8.649758 4.996336 7.456563 6.128059 3.416191 9.999918 2.241579 10.805792 1.088382 10.054664 5.352811 6.252345 4.400948 10.445726 2.668733 11.893678 0.000000 8.899382 2.112115 5.639682 7.104069 3.266389 6.281370 4.575604 4.917336 7.008499 3.350135 8.350463 2.282040 9.341468 1.086744 6.932447 4.286933 6.136636 4.392357 8.697695 2.786030 10.416289 0.000000 1.8641039 0.2314463 0.2058841 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4755 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.50D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -971.252094099830 -971.198104581307 0.053989518523 -971.451089873931 -0.252985292624 -971.423669786885 0.027420087046 -971.553812286474 -0.130142499588 -971.575277282174 -0.021464995700 -971.576907746280 -0.001630464106 -971.577425312726 -0.000517566446 -971.577484238876 -0.000058926149 -971.577485684162 -0.000001445287 -971.577565380451 -0.000079696288 -971.577565135323 0.000000245127 -971.577565468760 -0.000000333436 -971.577565551973 -0.000000083213 -971.577565586061 -0.000000034088 -971.577565589785 -0.000000003724 -971.577565589841 -0.000000000056 -971.577565589891 -0.000000000050 -971.577565589869 0.000000000022 -971.577565590 19 9.690149754568e+02 -4.005504674583e+03 1.204070971566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82784995e-01 1.48879137e+00 4.01721684e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032670451 -0.055748864 -0.001442245 -0.019228561 0.029669345 0.000214741 0.009368129 -0.031266409 0.000722352 0.096640151 -0.035129969 0.001031233 -0.003694585 -0.024946568 0.001012042 -0.031119578 -0.002414650 -0.000514245 -0.052629454 0.003932660 -0.001925736 0.041138508 0.008249008 0.000855735 -0.021147358 0.049518883 0.000574005 0.009946045 -0.014829148 -0.000034255 -0.003154853 0.014493682 0.000185671 0.017006677 0.003438467 -0.000131947 -0.035670916 0.018205811 -0.000206521 0.017510701 0.028437783 -0.000355289 0.004003825 -0.007699561 -0.000033962 0.000178703 0.008262360 0.000026653 0.005430768 0.001655717 0.000140535 -0.001055269 -0.004387474 0.000024691 -0.003116098 0.005692265 0.000073206 0.004822138 0.000496339 -0.000032828 -0.004793747 -0.000068829 -0.000087631 0.002235224 0.004439151 -0.000096204 0.096640151 0.021319377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.604644130390 -971.605070825302 -0.000426694912 -971.604989982804 0.000080842498 -971.605093792757 -0.000103809953 -971.605096951250 -0.000003158493 -971.605239121090 -0.000142169840 -971.605237369812 0.000001751278 -971.605239386018 -0.000002016206 -971.605239366049 0.000000019969 -971.605239415104 -0.000000049055 -971.605239419815 -0.000000004711 -971.605239419910 -0.000000000095 -971.605239419934 -0.000000000024 -971.605239419927 0.000000000007 -971.605239420 14 9.678308577615e+02 -3.964791607810e+03 1.184492875354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130765 -18.845054 -18.741921 -9.987900 -9.973750 -9.967930 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495.280034 9.678308577615D+02 PT730.200S 2017-08-22T07:58:12.000+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 S O O C C C C C C C C C C C H H H H H H H H 0.377848 -0.192221 -0.231318 -0.120773 0.262272 -0.159659 0.054690 -0.280458 -0.312856 -0.363390 -0.170585 -0.261768 -0.564168 -0.181420 0.278805 0.245849 0.264795 0.290311 0.254698 0.265605 0.275580 0.268163 0.00000 -9.96793 -9.95432 -9.94612 -9.93355 -9.92790 -9.92676 -9.92594 -9.92381 -9.91341 -7.73242 -5.75414 -5.74939 -5.74431 -1.03209 -0.93382 -0.82206 -0.74638 -0.73830 -0.70832 -0.68787 -0.66559 -0.60606 -0.55496 -0.55037 -0.52510 -0.50457 -0.48810 -0.46491 -0.46327 -0.43086 -0.41143 -0.39874 -0.38115 -0.37789 -0.37265 -0.36135 -0.35934 -0.35262 -0.34150 -0.33910 -0.32291 -0.31795 -0.27653 -0.26455 -0.24200 -0.22132 -0.20478 -0.20248 -0.11854 -0.06875 -0.02903 -0.01414 -0.00377 0.03407 0.04194 0.06338 0.06987 0.09562 0.10461 0.10571 0.11308 0.12599 0.13039 0.13931 0.14429 0.17098 0.18662 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22731 0.97827 1.00688 1.09589 0.85921 1.79083 1.79859 1.80588 0.21137 0.20998 0.20971 0.60991 0.71272 0.79398 0.31393 0.52836 0.84049 1.13240 0.85927 0.95791 0.89416 1.13800 1.06707 1.21165 0.28726 0.24030 0.45371 1.13255 0.85916 0.97561 0.87114 1.33391 1.03577 0.98967 0.46520 0.21703 0.36616 1.17442 0.81395 0.74497 0.65090 0.86595 0.88258 0.83155 -0.07919 -0.06839 0.29192 1.17447 0.81380 0.77429 0.39229 0.96338 0.70357 0.86366 -0.07111 -0.08532 0.23636 1.17441 0.81396 0.75811 0.54058 0.91316 0.96862 0.71608 -0.12025 0.15682 0.19965 1.17454 0.81383 0.78600 0.34737 0.92592 0.86136 0.71342 0.08901 0.02466 0.18304 1.17436 0.81400 0.75425 0.52501 0.90292 0.94027 0.77619 -0.00145 0.13118 0.25901 1.17438 0.81409 0.75251 0.54175 0.92189 0.91252 0.77932 0.10222 0.06455 0.22616 1.17436 0.81414 0.75471 0.54198 0.89628 0.95614 0.77045 0.05003 0.16385 0.22925 1.17441 0.81419 0.75908 0.45904 0.89938 0.92956 0.78131 -0.00133 0.07695 0.23885 1.17437 0.81423 0.75574 0.48694 0.95083 0.88030 0.79667 0.16803 -0.03355 0.26136 1.17445 0.81416 0.75942 0.64280 0.94224 0.84046 0.80729 0.18950 0.04107 0.30438 1.17449 0.81413 0.77765 0.45984 0.72833 0.97428 0.82956 0.03755 0.13090 0.23322 0.50681 0.21692 0.51288 0.23446 0.51141 0.23182 0.50727 0.20775 0.51070 0.23928 0.50961 0.23146 0.50658 0.22231 0.50970 0.22592 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 S O O C C C C C C C C C C C H H H H H H H H 0.265604 -0.241732 -0.246200 -0.108663 0.234595 -0.121157 0.080845 -0.275741 -0.289379 -0.351191 -0.131452 -0.254921 -0.515760 -0.159951 0.276264 0.252653 0.256763 0.284978 0.250021 0.258931 0.271105 0.264387 0.00000 -1.22170533e-01 1.57941048e+00 3.32455919e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3105 4.0145 0.0085 4.0265 -58.9573 -87.2309 -93.5619 2.7314 -0.0115 0.0258 20.9594 -7.3142 -13.6452 2.7314 -0.0115 0.0258 91.9235 59.2358 0.0713 27.5244 38.1625 0.1019 34.8096 3.4161 0.1211 -0.1390 -4657.3168 -758.1111 -103.7577 -108.4555 1.1079 -63.2990 -0.5386 1.3683 -0.7236 -987.9514 -1093.5699 -155.0336 0.1954 0.1169 -30.7417 0 -971.6052394 4.473E-9 2.737E-4 15.5828122,-5.4379124,-10.1448998,2.0307051,-0.0085646,0.019154 C01 [X(C11H8O2S1)] -0.1221705 1.5794105 0.0033246 @ -0.000774286 -0.000495543 -0.000012028 -0.000241916 0.000416382 -0.000003980 -0.000046971 -0.000262683 -0.000085050 0.001046118 0.000912895 0.000026248 -0.000431896 -0.000463545 -0.000059473 0.000122040 -0.000238534 -0.000015065 0.000137999 0.000298385 0.000225216 -0.000062183 -0.000027690 -0.000080190 0.000103135 -0.000510777 -0.000002429 0.000065792 -0.000192220 0.000000638 -0.000436801 0.000475620 -0.000001479 0.000395754 0.000028904 -0.000013137 0.000233391 -0.000352635 0.000006425 -0.000161613 0.000112766 0.000005718 -0.000057835 -0.000107133 -0.000000098 0.000007430 0.000217595 0.000009108 0.000039941 0.000101420 -0.000010178 0.000062327 -0.000057992 0.000004987 -0.000029882 0.000084172 -0.000002801 0.000082777 -0.000038727 -0.000003219 -0.000060772 0.000047440 0.000003745 0.000007450 0.000051901 0.000007044 196.18149999999991 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114640 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22183.inp" -scrdir="/scratch/" chk=000114640-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 000114640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001026 0.000271 0.015974 0.004606 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.983744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.8626200079 164 380 164 53 53 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 22 22 22 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 0 196.18149999999991 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.940263 0.000000 5.399957 3.658149 0.000000 1.818864 5.194034 4.322605 0.000000 6.611735 1.422446 2.378378 5.035320 0.000000 2.822664 4.228888 2.879944 1.444278 3.789522 0.000000 5.272973 2.502470 1.279389 3.846992 1.475360 2.475611 0.000000 4.142745 2.853817 2.431348 2.512236 2.523184 1.375360 1.479049 0.000000 2.647871 5.354680 5.376995 1.401995 5.561636 2.587552 4.640189 3.167933 0.000000 7.884314 2.290245 3.027075 6.378457 1.392614 5.070882 2.617007 3.876725 6.952528 0.000000 2.639008 6.769228 6.657768 2.379117 6.989669 3.788697 6.019662 4.563121 1.431953 8.379225 0.000000 8.867000 2.286546 4.390353 7.227678 2.284460 6.052051 3.742160 4.734704 7.568186 1.439626 8.995734 0.000000 1.784289 7.588955 6.798172 2.561297 7.573706 3.967272 6.407366 5.055072 2.361675 8.930726 1.391694 9.719794 0.000000 8.337889 1.398822 4.637145 6.591997 2.261310 5.608699 3.657348 4.234180 6.702346 2.271794 8.100913 1.389084 8.967771 0.000000 2.920262 4.825825 2.488688 2.189937 4.078830 1.099838 2.615777 2.102415 3.523523 5.192890 4.550498 6.356652 4.425803 6.140506 0.000000 4.614509 2.424650 3.375225 2.818253 2.683269 2.167143 2.209554 1.094763 2.960417 4.068854 4.389319 4.607864 5.164317 3.808003 3.101321 0.000000 3.705183 4.671714 5.420001 2.191739 5.129152 2.936508 4.472389 3.020871 1.092461 6.512146 2.228049 6.944945 3.389281 5.950163 4.005445 2.446108 0.000000 8.193140 3.335370 2.935835 6.843766 2.200034 5.451205 2.997742 4.426300 7.585280 1.087466 8.989208 2.275842 9.402781 3.329716 5.353284 4.830658 7.266061 0.000000 3.692105 7.309523 7.599949 3.406966 7.702521 4.767243 6.862030 5.384775 2.230874 9.094173 1.092265 9.581278 2.185963 8.576643 5.595197 5.033595 2.637829 9.780397 0.000000 9.941724 3.334450 5.295380 8.313477 3.338612 7.122719 4.769275 5.816271 8.649501 2.268315 10.075276 1.087891 10.807676 2.211813 7.383414 5.690066 8.005500 2.764147 10.643279 0.000000 2.503601 8.676994 7.781682 3.621886 8.649758 4.996336 7.456564 6.128059 3.416191 9.999919 2.241579 10.805792 1.088382 10.054664 5.352811 6.252345 4.400948 10.445726 2.668733 11.893678 0.000000 8.899382 2.112115 5.639681 7.104068 3.266388 6.281369 4.575603 4.917336 7.008499 3.350135 8.350463 2.282040 9.341467 1.086745 6.932447 4.286933 6.136635 4.392357 8.697695 2.786031 10.416288 0.000000 C11H8O2S 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 0 196.18149999999991 AuxInfo=1/0/N:12,11,9,10,6,8,14,13,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:22SOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s4;s3s5;s6s7;s4;s5;s9;s10;s1s11;s2s12;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8641041 0.2314463 0.2058841 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= 5460 NPrTT= 27812 LenC2= 4755 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.50D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 159 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -971.292426966400 -970.597241440730 0.695185525670 -971.042148656489 -0.444907215759 -969.167923754033 1.874224902456 -971.543731063608 -2.375807309575 -971.560018492704 -0.016287429096 -971.601049445151 -0.041030952447 -971.604411102800 -0.003361657649 -971.605060157259 -0.000649054459 -971.605116925100 -0.000056767841 -971.605129142663 -0.000012217563 -971.605250842090 -0.000121699426 -971.605249523606 0.000001318484 -971.605251099071 -0.000001575466 -971.605251088218 0.000000010854 -971.605251137317 -0.000000049100 -971.605251144785 -0.000000007467 -971.605251145001 -0.000000000217 -971.605251145007 -0.000000000006 -971.605251145021 -0.000000000014 -971.605251145 20 9.678308112875e+02 -3.964791489766e+03 1.184492807325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789948. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.53D-15 1.45D-09 XBig12= 1.37D+03 3.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.53D-15 1.45D-09 XBig12= 2.69D+02 5.61D+00. 66 vectors produced by pass 2 Test12= 8.53D-15 1.45D-09 XBig12= 1.28D+00 1.28D-01. 66 vectors produced by pass 3 Test12= 8.53D-15 1.45D-09 XBig12= 1.23D-03 4.20D-03. 59 vectors produced by pass 4 Test12= 8.53D-15 1.45D-09 XBig12= 3.48D-07 5.86D-05. 14 vectors produced by pass 5 Test12= 8.53D-15 1.45D-09 XBig12= 1.95D-11 5.77D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.45D-09 XBig12= 1.76D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.333 -6.133 146.852 0.043 0.019 53.225 642.895 -31.567 369.671 0.157 0.024 76.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.600S 2017-08-22T08:01:43.000+02:00 -88.13077 -18.84505 -18.74192 -9.98790 -9.97375 -9.96793 -9.95432 -9.94612 -9.93355 -9.92790 -9.92676 -9.92594 -9.92381 -9.91341 -7.73242 -5.75414 -5.74940 -5.74432 -1.03209 -0.93382 -0.82206 -0.74637 -0.73831 -0.70832 -0.68787 -0.66559 -0.60606 -0.55496 -0.55037 -0.52510 -0.50457 -0.48810 -0.46491 -0.46327 -0.43086 -0.41143 -0.39874 -0.38115 -0.37789 -0.37265 -0.36135 -0.35934 -0.35262 -0.34150 -0.33910 -0.32291 -0.31795 -0.27653 -0.26455 -0.24200 -0.22131 -0.20478 -0.20248 -0.11854 -0.06875 -0.02903 -0.01414 -0.00377 0.03407 0.04195 0.06338 0.06987 0.09562 0.10461 0.10571 0.11308 0.12599 0.13039 0.13930 0.14428 0.17098 0.18662 0.20460 0.22732 0.23565 0.23869 0.25183 0.25460 0.26025 0.26741 0.27124 0.28390 0.28697 0.30337 0.30469 0.31758 0.32343 0.32813 0.33315 0.34121 0.34519 0.35478 0.35853 0.36814 0.37417 0.38126 0.38690 0.39877 0.40349 0.41585 0.43601 0.44650 0.45914 0.46372 0.48927 0.49325 0.51027 0.51465 0.54290 0.56960 0.57087 0.57510 0.60541 0.60702 0.61891 0.62810 0.67303 0.68581 0.72617 0.74829 0.77134 0.78110 0.78220 0.83847 0.85387 0.86110 0.87836 0.89496 0.90997 0.93941 0.95922 0.99845 1.01363 1.06681 1.08200 1.09889 1.12915 1.13145 1.19705 1.21521 1.32951 1.34237 1.35949 1.43394 1.67011 1.71673 5.07452 5.10140 5.21805 7.42409 22.26913 22.40990 22.42746 22.44719 22.52584 22.56088 22.60381 22.66856 22.69530 22.71208 22.74811 41.48726 41.55476 191.68469 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 S O O C C C C C C C C C C C H H H H H H H H 0.265619 -0.241720 -0.246216 -0.108788 0.234553 -0.121123 0.080882 -0.275774 -0.289325 -0.351153 -0.131431 -0.254919 -0.515771 -0.159945 0.276248 0.252664 0.256768 0.284966 0.250023 0.258932 0.271120 0.264392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O C C C C C C C C C C C 0.265619 -0.241720 -0.246216 -0.108788 0.234553 0.155125 0.080882 -0.023110 -0.032558 -0.066188 0.118591 0.004013 -0.244651 0.104447 0.00000 -5.92685132e-02 1.58298830e+00 1.48160342e-04 3.18332562e+02 -6.13336003e+00 1.46851850e+02 4.31390313e-02 1.87750531e-02 5.32245058e+01 -14.5160 -5.6286 -0.5045 -0.0006 0.0014 0.0015 26.9759 50.8658 55.1621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9361 50.7854 55.1594 106.6159 136.6238 153.1629 214.9390 222.8572 280.6429 291.9526 412.1951 472.6099 494.9496 562.3973 564.3884 587.4638 596.6251 671.9095 702.8569 705.7035 721.4423 746.0493 820.6282 831.4948 841.8473 842.1319 868.8678 886.5611 891.0763 906.2721 917.1348 998.9109 1005.7815 1018.6651 1042.3335 1062.4663 1085.3092 1133.1082 1142.5338 1190.9967 1235.4970 1243.9517 1296.5791 1326.3559 1355.0283 1368.9977 1451.2015 1462.4074 1518.7318 1530.0210 1564.3920 1619.8557 3102.4131 3153.8768 3173.6331 3191.4465 3226.2181 3240.4642 3245.1685 3265.6772 6.7761 4.7799 5.7874 6.2428 3.4851 7.1290 4.2004 7.5422 6.9558 3.3345 7.2772 4.4758 6.7336 3.0756 9.2406 2.9706 5.4039 6.8211 1.2831 8.2453 3.3090 1.2643 4.8850 1.3251 1.3343 5.4198 6.3010 4.2061 1.8787 1.4571 1.3783 1.1362 1.6422 2.4807 2.1892 2.6793 1.2367 1.6003 1.7517 2.1699 2.0064 1.4184 1.4010 2.3173 2.6505 2.7986 6.3822 5.0829 11.1980 5.3894 6.8880 5.6449 1.0896 1.0914 1.0899 1.0979 1.0912 1.0997 1.0989 1.1092 0.0029 0.0073 0.0104 0.0418 0.0383 0.0985 0.1143 0.2207 0.3228 0.1675 0.7285 0.5890 0.9719 0.5731 1.7342 0.6040 1.1333 1.8144 0.3735 2.4194 1.0147 0.4146 1.9382 0.5398 0.5571 2.2646 2.8026 1.9478 0.8789 0.7051 0.6831 0.6680 0.9788 1.5167 1.4014 1.7819 0.8583 1.2106 1.3472 1.8135 1.8045 1.2931 1.3877 2.4019 2.8674 3.0903 7.9191 6.4047 15.2178 7.4333 9.9319 8.7268 6.1788 6.3960 6.4677 6.5883 6.6916 6.8039 6.8183 6.9698 0.2603 2.3670 0.6912 1.0544 0.1107 2.9058 0.9683 1.0426 9.0437 1.5089 1.6642 8.2641 1.7647 2.8090 24.9959 10.1866 0.0219 9.2285 102.4201 48.2779 2.8637 84.2710 10.8534 18.9175 25.5853 43.1524 9.5514 14.1119 16.4772 0.0322 0.0014 43.4483 6.9593 79.1914 7.9572 83.4175 14.8899 2.9073 23.3025 11.1451 41.9210 20.6582 8.2245 263.9424 6.3719 7.9368 144.5529 82.3230 231.3278 5.5912 145.1109 314.6653 0.0054 7.1069 4.3064 5.3721 3.0683 0.7377 0.9571 0.5897 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.54 0.00 0.00 -0.11 0.00 0.00 -0.35 0.00 0.00 0.18 0.00 0.00 0.23 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 -0.53 0.00 0.00 -0.22 0.00 0.00 -0.46 0.00 0.00 -0.20 0.00 0.00 0.24 0.06 -0.07 0.00 0.17 0.03 0.00 -0.10 0.14 0.00 -0.04 0.08 0.00 0.02 0.04 0.00 0.01 0.17 0.00 -0.03 0.14 0.00 0.00 0.19 0.00 -0.17 0.05 0.00 -0.02 -0.10 0.00 -0.20 -0.09 0.00 0.09 -0.20 0.00 -0.09 -0.17 0.00 0.21 -0.11 0.00 0.06 0.17 0.00 0.02 0.19 0.00 -0.25 0.13 0.00 -0.14 -0.13 0.00 -0.31 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