Gaussian 09 GINC-KIMIK2101 CBGUSER 000152373 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26660.inp" -scrdir="/scratch/" chk=000152373.chk nprocshared=8 mem=21GB #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 000152373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 13 13 13 12 13 12 5 5 6 12 7 8 9 14 10 15 11 16 11 17 18 19 20 21 1.3723 1.4327 1.2306 1.2345 1.5268 1.3952 1.4338 1.3949 1.3949 1.3947 1.0846 1.3949 1.0863 1.395 1.0862 1.3949 1.0861 1.086 1.0941 1.0933 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 5 5 6 3 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 1 1 1 19 19 20 1 4 4 4 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 13 13 13 13 6 12 12 4 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 4 4 19 20 21 20 21 21 116.4243 121.9148 116.1673 121.9178 116.5304 119.9974 120.0047 119.9979 119.9985 123.0691 116.8168 120.0 122.1699 117.8005 120.0123 120.051 119.9307 120.0021 120.0306 119.966 119.9892 120.0051 120.0056 121.8605 111.7618 126.3246 110.2128 108.0608 110.2195 108.7276 110.8173 108.7324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 13 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 4 19 20 21 3 3 7 8 7 8 1 2 1 2 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -0.0044 177.5041 -61.2878 -179.9688 61.3406 30.0085 -149.9987 -149.9967 30.0091 30.0109 -149.9833 2.6263 179.9997 -177.3809 -0.0075 -179.989 4.0469 0.0053 -175.9589 -179.9973 2.0253 0.0085 -177.9689 -0.019 -179.1293 176.1917 -2.9186 -0.0085 -179.5888 178.0561 -1.5242 0.019 -179.883 179.1304 -0.7717 -0.0053 179.8968 179.5753 -0.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4143 LenP2D= 14452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.56D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00699 0.01229 0.01296 0.01976 0.02040 0.02116 0.02154 0.02156 0.02157 0.02160 0.02185 0.02190 0.02249 0.02572 0.06321 0.10282 0.10796 0.12999 0.15475 0.15871 0.16001 0.16007 0.16023 0.16037 0.16171 0.17730 0.21874 0.22014 0.23002 0.24550 0.24858 0.25729 0.26293 0.27435 0.32434 0.34348 0.34408 0.34530 0.35131 0.35187 0.35262 0.35282 0.35334 0.36285 0.41010 0.42303 0.42343 0.44771 0.45703 0.46503 0.47394 0.48280 0.50728 0.53308 0.83911 0.89480 RFO step: Lambda=-1.13395971D-07. 1 2 3 0.00189550 0.00000288 0.00000000 0.00000278 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61266 2.80617 2.36555 2.37918 2.78661 2.73408 2.69664 2.67437 2.67347 2.66532 2.06692 2.66725 2.06673 2.67334 2.06943 2.67164 2.06945 2.06988 2.08373 2.07529 2.08357 1.99603 2.15020 2.02332 2.10811 1.98417 2.09508 2.07858 2.10890 2.08313 2.09421 2.10568 2.08226 2.09780 2.10308 2.09915 2.08709 2.09695 2.09979 2.08694 2.09645 2.09306 2.09513 2.09500 2.18116 1.94799 2.15402 1.92532 1.81825 1.92463 1.94201 1.90974 1.94256 -0.00172 -3.13724 -1.05745 3.14001 1.05399 -0.03933 -3.12133 -2.09791 1.00604 0.98130 -2.19794 -0.06885 3.07871 3.13078 -0.00485 3.11680 -0.04371 0.01352 3.13619 -3.11019 0.04059 -0.00655 -3.13895 -0.01334 3.12912 -3.13589 0.00657 -0.00063 -3.14122 3.13175 -0.00885 0.00633 -3.13752 -3.13613 0.00320 0.00073 -3.13860 3.14132 0.00199 0.00003 0.00006 -0.00003 -0.00012 0.00013 -0.00004 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00030 0.00002 -0.00017 0.00051 -0.00016 -0.00010 0.00007 0.00004 0.00004 -0.00001 0.00004 0.00004 0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00030 -0.00010 0.00038 -0.00002 0.00026 -0.00015 -0.00011 0.00003 0.00002 -0.00005 0.00013 -0.00008 -0.00005 0.00001 0.00010 -0.00011 -0.00007 0.00006 0.00001 0.00001 -0.00006 0.00005 0.00005 -0.00011 0.00006 -0.00008 -0.00011 -0.00005 0.00000 0.00019 0.00003 -0.00055 -0.00055 -0.00057 -0.00047 -0.00042 -0.00052 -0.00005 -0.00018 -0.00015 -0.00068 -0.00066 -0.00243 -0.00243 -0.00196 -0.00196 0.00003 0.00011 0.00000 0.00009 0.00001 0.00020 0.00005 0.00024 -0.00007 -0.00005 -0.00015 -0.00013 -0.00003 -0.00002 -0.00022 -0.00021 0.00008 0.00007 0.00006 0.00005 -0.00003 -0.00002 -0.00005 -0.00003 0.00005 0.00009 -0.00002 -0.00008 0.00025 -0.00006 -0.00012 -0.00004 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 -0.00005 0.00015 -0.00012 -0.00029 -0.00008 0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00010 -0.00002 -0.00009 -0.00011 0.00002 -0.00004 0.00002 0.00004 0.00006 -0.00034 -0.00005 -0.00087 -0.00085 -0.00092 -0.00049 -0.00005 0.00136 0.00151 0.00091 0.00106 -0.00099 -0.00070 -0.00056 -0.00028 0.00008 0.00011 -0.00008 -0.00004 -0.00001 -0.00009 0.00014 0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00015 -0.00005 -0.00006 0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00009 0.00011 -0.00002 0.00000 0.00003 0.00039 0.00000 -0.00025 0.00076 -0.00022 -0.00022 0.00002 0.00006 0.00003 0.00002 -0.00001 0.00005 0.00006 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00005 -0.00004 -0.00035 0.00005 0.00025 -0.00031 0.00018 -0.00011 -0.00006 0.00001 0.00001 -0.00002 0.00011 -0.00012 0.00000 -0.00001 0.00009 -0.00009 -0.00010 0.00008 0.00002 0.00005 -0.00007 0.00002 0.00016 -0.00013 -0.00003 -0.00019 -0.00009 -0.00009 0.00002 0.00023 0.00010 -0.00089 -0.00060 -0.00145 -0.00132 -0.00134 -0.00101 -0.00011 0.00118 0.00136 0.00023 0.00041 -0.00342 -0.00313 -0.00252 -0.00223 0.00011 0.00022 -0.00007 0.00004 0.00000 0.00011 0.00019 0.00030 -0.00006 -0.00003 -0.00017 -0.00015 -0.00018 -0.00006 -0.00029 -0.00017 0.00006 0.00003 0.00004 0.00001 0.00006 0.00009 -0.00006 -0.00003 2.61269 2.80656 2.36555 2.37893 2.78737 2.73386 2.69641 2.67439 2.67353 2.66535 2.06694 2.66724 2.06678 2.67340 2.06943 2.67168 2.06945 2.06989 2.08370 2.07531 2.08352 1.99599 2.14985 2.02337 2.10836 1.98386 2.09526 2.07847 2.10884 2.08314 2.09423 2.10566 2.08238 2.09769 2.10308 2.09914 2.08718 2.09686 2.09969 2.08703 2.09647 2.09311 2.09506 2.09502 2.18132 1.94786 2.15399 1.92513 1.81815 1.92454 1.94204 1.90997 1.94266 -0.00262 -3.13784 -1.05890 3.13869 1.05264 -0.04033 -3.12144 -2.09673 1.00740 0.98152 -2.19753 -0.07227 3.07557 3.12826 -0.00708 3.11691 -0.04348 0.01344 3.13623 -3.11019 0.04070 -0.00636 -3.13866 -0.01339 3.12909 -3.13606 0.00643 -0.00081 -3.14129 3.13146 -0.00902 0.00639 -3.13749 -3.13610 0.00321 0.00079 -3.13852 3.14126 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.009170 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685124e-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 1 1 2 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 13 13 13 12 13 12 5 5 6 12 7 8 9 14 10 15 11 16 11 17 18 19 20 21 1.3826 1.485 1.2518 1.259 1.4746 1.4468 1.427 1.4152 1.4147 1.4104 1.0938 1.4114 1.0937 1.4147 1.0951 1.4138 1.0951 1.0953 1.1027 1.0982 1.1026 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 5 5 6 3 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 1 1 1 19 19 20 1 4 4 4 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 13 13 13 13 6 12 12 4 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 4 4 19 20 21 20 21 21 114.3639 123.1972 115.928 120.7858 113.6844 120.039 119.0941 120.8312 119.3548 119.9896 120.6466 119.305 120.1953 120.4977 120.2724 119.5814 120.1462 120.3089 119.5731 120.118 119.9233 120.042 120.0345 124.9713 111.6114 123.4163 110.3129 104.1778 110.2732 111.2692 109.4201 111.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 13 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 4 19 20 21 3 3 7 8 7 8 1 2 1 2 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -0.0988 -179.7505 -60.5875 179.9093 60.389 -2.2534 -178.8392 -120.2014 57.6419 56.2242 -125.9325 -3.945 176.3969 179.3805 -0.2776 178.5796 -2.5042 0.7744 179.6906 -178.2009 2.3256 -0.3753 -179.8488 -0.7642 179.2855 -179.673 0.3766 -0.036 -179.9789 179.4358 -0.5071 0.3627 -179.7666 -179.6873 0.1834 0.042 -179.8287 179.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275994 0.000000 3.753993 4.662426 0.000000 2.323294 2.379105 2.353459 0.000000 2.618279 3.690604 1.234489 1.526775 0.000000 3.636719 2.906751 2.878490 1.395227 2.555385 0.000000 4.236192 2.797248 4.081508 2.416250 3.776095 1.394855 0.000000 4.708510 4.207089 2.915005 2.416403 2.972724 1.394929 2.415999 0.000000 5.622014 4.055698 5.024161 3.690651 4.928835 2.415844 1.394742 2.789615 0.000000 5.986173 5.130857 4.133010 3.690963 4.344341 2.416096 2.789782 1.394938 2.415912 0.000000 6.368212 5.069649 5.045297 4.185101 5.157757 2.789874 2.416096 2.416057 1.394952 1.394855 0.000000 1.372276 1.230557 3.561473 1.433755 2.513441 2.473370 2.918967 3.689622 4.291524 4.848933 5.090699 0.000000 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-1.61459 -0.40703 0.47400 0.14240 0.10879 0.17429 0.03620 0.01903 -0.05879 0.00238 0.05762 0.46869 0.46541 -0.01685 0.03897 -0.17308 -0.00946 0.00382 0.00163 -0.00443 -0.00049 0.00370 -0.01066 0.01040 0.06505 -0.01168 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13228 0.85941 0.94758 0.86358 0.97264 1.20741 1.27725 0.12873 0.37802 0.46575 1.13250 0.85918 0.97564 0.84665 1.29946 1.04844 1.04801 0.42099 0.20809 0.38626 1.13272 0.85886 0.99742 0.91223 1.17812 1.15267 0.97375 0.32025 0.31747 0.30143 1.15938 0.83071 0.83667 0.78407 0.96665 0.92320 1.13021 0.12387 0.12351 0.44012 1.16078 0.82921 0.99188 0.87347 1.00104 0.79009 0.81314 0.17232 0.07799 0.17747 1.17427 0.81409 0.76595 0.25348 0.82570 0.93829 0.86198 -0.11033 -0.11076 0.10605 1.17433 0.81404 0.75641 0.52164 0.94668 0.89976 0.79408 0.08599 0.12103 0.21446 1.17432 0.81407 0.75320 0.52074 0.92397 0.91743 0.80236 0.07431 0.17856 0.21528 1.17438 0.81410 0.75631 0.51853 0.92041 0.91126 0.79446 -0.01952 0.15841 0.20790 1.17438 0.81413 0.75697 0.51215 0.92917 0.90122 0.79525 0.05167 0.07966 0.20673 1.17439 0.81413 0.75763 0.51755 0.94661 0.88976 0.78678 0.14537 0.02791 0.18333 1.17445 0.81433 0.80060 0.13793 0.82956 0.86577 0.79402 0.07460 0.08555 0.15356 1.17429 0.81434 0.75227 0.65821 0.79474 0.88003 0.98924 0.11132 0.13787 0.19590 0.51399 0.21235 0.51791 0.22900 0.51950 0.24266 0.51938 0.24168 0.51989 0.24171 0.51406 0.24612 0.51483 0.24039 0.51395 0.24306 0.0496 1.3946 0.1221 1.4008 -55.4313 -80.6081 -74.4667 3.6011 -1.5663 -5.8258 14.7374 -10.4394 -4.2980 3.6011 -1.5663 -5.8258 27.7806 0.8491 -0.7394 -18.0853 20.2588 4.1837 6.2090 -1.8520 0.1385 8.7984 -1929.0227 -849.9791 -149.3695 47.3316 -12.8185 -30.0514 -24.5786 2.5346 12.6385 -514.3532 -433.5690 -149.9551 -15.4872 0.0872 3.0340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337178 0.000000 3.840430 4.640630 0.000000 2.324021 2.360261 2.291535 0.000000 2.582855 3.638726 1.259009 1.474612 0.000000 3.681989 2.863773 2.773507 1.446815 2.569829 0.000000 4.386007 3.049831 3.851177 2.479127 3.649893 1.415214 0.000000 4.675768 3.984054 2.954245 2.466845 3.173961 1.414740 2.461011 0.000000 5.765538 4.244282 4.799812 3.764622 4.851718 2.439083 1.410426 2.831781 0.000000 5.989532 4.958650 4.115224 3.756977 4.504892 2.438934 2.830950 1.411446 2.448558 0.000000 6.449693 5.068554 4.909696 4.263841 5.200779 2.817410 2.449957 2.450511 1.414672 1.413773 0.000000 1.382559 1.251797 3.566153 1.426999 2.459868 2.498609 3.108175 3.608140 4.453261 4.815998 5.160417 0.000000 1.484964 2.732273 5.323992 3.678756 4.065506 4.905413 5.406749 5.939704 6.755473 7.189741 7.544095 2.410493 0.000000 4.124173 2.759800 4.275655 2.703881 3.856106 2.178664 1.093765 3.448875 2.181365 3.924659 3.444688 2.941661 4.973035 0.000000 4.657081 4.388764 2.739379 2.687671 3.024891 2.180361 3.450277 1.093667 3.925408 2.180620 3.443863 3.823380 5.955542 4.349174 0.000000 6.474682 4.807546 5.734905 4.646912 5.749022 3.431137 2.171059 3.926865 1.095094 3.441959 2.180956 5.171715 7.342158 2.508601 5.020476 0.000000 6.826890 5.899798 4.693793 4.635963 5.222851 3.431018 3.926052 2.171894 3.441925 1.095104 2.179852 5.720870 8.042461 5.019759 2.506991 4.348570 0.000000 7.535412 6.063502 5.897571 5.359149 6.267966 3.912741 3.441406 3.441931 2.180035 2.179146 1.095333 6.231924 8.600114 4.349711 4.348336 2.513001 2.511516 0.000000 2.134907 2.719614 5.799640 4.026740 4.568631 5.114452 5.327705 6.306585 6.652204 7.457975 7.609918 2.705673 1.102662 4.695892 6.498217 7.088656 8.394014 8.633268 0.000000 2.051832 3.795848 5.661105 4.375815 4.424386 5.716247 6.311464 6.690644 7.689901 8.004738 8.444331 3.286967 1.098197 5.884693 6.587767 8.304151 8.817613 9.518630 1.816711 0.000000 2.134344 2.715260 5.828644 4.022538 4.599761 5.105180 5.649873 6.004238 6.909446 7.204560 7.601884 2.703577 1.102578 5.325235 5.975873 7.517759 7.996413 8.625242 1.800002 1.816981 0.000000 1.4991231 0.5186212 0.4221914 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4141 LenP2D= 14402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.78D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.596508580051 -642.777518316452 0.818990263600 -643.255202394637 -0.477684078185 -642.923993278103 0.331209116534 -643.906039712066 -0.982046433963 -643.915562122670 -0.009522410603 -643.933331019596 -0.017768896927 -643.934092032808 -0.000761013212 -643.934140167859 -0.000048135051 -643.934163413588 -0.000023245728 -643.934168244387 -0.000004830799 -643.934168914949 -0.000000670563 -643.934222104246 -0.000053189297 -643.934222158301 -0.000000054055 -643.934222068332 0.000000089969 -643.934222267046 -0.000000198714 -643.934222285444 -0.000000018398 -643.934222285884 -0.000000000440 -643.934222285973 -0.000000000089 -643.934222285989 -0.000000000016 -643.934222285979 0.000000000010 -643.934222286 21 6.416973762285e+02 -3.035999011833e+03 9.853463529132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95055452e-02 5.48691816e-01 4.80481080e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009623485 -0.032665209 -0.002615281 -0.011476947 0.030942366 0.004579406 -0.021913636 -0.005201935 -0.003696234 0.021374893 -0.006874673 0.003053392 0.037830641 0.010400661 0.004362312 -0.002995602 0.007505754 -0.006393892 -0.005455461 0.016598440 -0.016944201 -0.007594774 -0.014530863 0.011562597 -0.003302632 0.005035373 -0.001253451 -0.002830066 -0.005396138 0.003050731 -0.014661761 0.005278407 -0.000420451 0.004782479 -0.028844555 0.000348847 0.015462229 0.011861418 0.001431861 0.006959007 0.000102927 0.001807717 0.003972236 -0.003747785 0.000796207 -0.000728915 0.005463864 -0.002269223 -0.003415878 -0.004359198 0.002433950 -0.006496557 0.001556322 -0.000056647 -0.000338526 0.007216187 -0.002779523 0.000262432 -0.007392992 -0.000358404 0.000190321 0.007051628 0.003360288 0.037830641 0.011204649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.951221348050 -643.951492545243 -0.000271197193 -643.951482943680 0.000009601563 -643.951495126587 -0.000012182907 -643.951495656253 -0.000000529666 -643.951531291306 -0.000035635053 -643.951531030725 0.000000260581 -643.951531375479 -0.000000344754 -643.951531406073 -0.000000030594 -643.951531439922 -0.000000033849 -643.951531444448 -0.000000004526 -643.951531444691 -0.000000000243 -643.951531444706 -0.000000000015 -643.951531444711 -0.000000000005 -643.951531445 14 6.410699975632e+02 -3.021729827982e+03 9.786711434195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 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 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 -18.824592 -18.820484 -18.776754 -14.142174 -14.088975 -10.073822 -9.965851 -9.963067 -9.925418 -9.925296 -9.921990 -9.921476 -9.921346 -1.081320 -1.036618 -0.955004 -0.892494 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1.904830 2.300532 2.131061 1.770543 1.787513 2.062218 2.058179 3.014597 2.191448 2.067267 2.193069 2.230366 3.224198 2.451071 2.194464 2.043168 2.347016 2.749694 2.296396 2.450271 2.603045 2.630343 2.694701 2.642906 2.976200 2.750746 2.739614 2.802617 2.922379 2.805202 2.986772 2.879617 3.011203 2.587566 2.669972 2.773276 2.649971 2.551725 3.337263 2.623707 3.297482 2.717698 4.069618 3.080740 4.996931 5.113289 5.323173 57.406233 57.398298 57.391619 57.407564 57.405936 57.392606 57.396232 57.381657 80.072137 80.076007 105.847344 105.847610 105.842984 6.410699975632D+02 PT1305.400S Sat Sep 2 10:34:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.232630 -0.225201 -0.144928 -0.318396 0.112610 0.481270 -0.328417 -0.374244 -0.236246 -0.221331 -0.243451 0.269659 -0.508224 0.273662 0.253088 0.237838 0.238941 0.238405 0.239817 0.244781 0.242996 0.00000 -10.07382 -9.96585 -9.96307 -9.92542 -9.92530 -9.92199 -9.92148 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13240 0.85927 0.95529 0.88423 0.96354 1.18805 1.26565 0.15298 0.38488 0.46149 1.13255 0.85913 0.97789 0.85579 1.29512 1.03894 1.04087 0.42661 0.23315 0.37357 1.13274 0.85885 0.99525 0.92285 1.17269 1.13232 0.99061 0.30128 0.33223 0.34880 1.15942 0.83069 0.83852 0.78943 0.96058 0.94728 1.10362 0.15601 0.13744 0.40988 1.16074 0.82925 0.98719 0.86778 1.06976 0.79777 0.74776 0.13644 0.08109 0.20614 1.17435 0.81414 0.76063 0.32418 0.79411 0.91041 0.87597 -0.11475 -0.05298 0.04768 1.17440 0.81405 0.75799 0.53514 0.92764 0.86277 0.81839 0.08477 0.14126 0.20838 1.17440 0.81407 0.75745 0.53392 0.91423 0.87894 0.81638 0.06818 0.18932 0.19623 1.17441 0.81416 0.75670 0.52434 0.90477 0.87713 0.82402 -0.01120 0.17268 0.17257 1.17441 0.81417 0.75693 0.52252 0.91387 0.86548 0.82619 0.04545 0.10366 0.18657 1.17443 0.81417 0.75789 0.53424 0.93525 0.85391 0.80910 0.14456 0.07173 0.13825 1.17450 0.81433 0.80380 0.14025 0.82324 0.85758 0.78971 0.06663 0.08416 0.15422 1.17438 0.81431 0.75310 0.67439 0.77827 0.87715 0.97157 0.11704 0.14040 0.19309 0.51281 0.23326 0.51337 0.23345 0.51491 0.25153 0.51502 0.25079 0.51515 0.25058 0.50981 0.24633 0.51230 0.24462 0.50959 0.24450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.247783 -0.233609 -0.187630 -0.332875 0.116074 0.466240 -0.324784 -0.343119 -0.209581 -0.209252 -0.233530 0.291576 -0.493696 0.253929 0.253180 0.233558 0.234187 0.234272 0.243856 0.243080 0.245907 0.00000 2.77309898e-02 6.89234796e-01 2.38835675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0705 1.7519 0.6071 1.8554 -54.1634 -81.9432 -73.6141 2.6877 -0.1588 -9.0310 15.7435 -12.0363 -3.7072 2.6877 -0.1588 -9.0310 29.3179 1.2768 12.4894 -12.0581 25.1801 17.9205 2.0336 -1.6983 5.4206 7.0774 -1943.1504 -772.7843 -233.9651 44.2734 -2.5752 -20.3274 -65.3484 0.3262 -23.3121 -508.5780 -444.9921 -152.0436 -33.8760 2.8118 4.9599 0 -643.9515314 6.038E-9 4.66E-5 11.7048835,-8.9486903,-2.7561932,1.9982369,-0.1180492,-6.7142981 C01 [X(C8H8N2O3)] 0.027731 0.6892348 0.2388357 @ -0.000032735 -0.000053391 -0.000036825 -0.000013408 -0.000033350 -0.000009932 0.000063904 0.000094259 0.000038561 -0.000028647 0.000178592 0.000070027 -0.000027033 -0.000205536 -0.000097074 0.000070239 -0.000038918 -0.000040852 0.000008145 -0.000019307 0.000022929 -0.000039647 0.000029904 0.000003516 -0.000000871 0.000027769 -0.000017354 0.000007787 -0.000038872 0.000022045 -0.000006176 0.000005826 -0.000001008 -0.000046556 0.000020375 0.000030376 0.000044109 0.000054863 0.000034308 0.000001077 0.000004946 -0.000017154 0.000008078 -0.000008146 0.000009941 -0.000006796 0.000002393 0.000005267 -0.000004942 0.000000971 -0.000000217 -0.000003358 0.000005089 0.000000590 0.000000725 -0.000013973 -0.000013966 0.000007993 -0.000006368 0.000000875 -0.000001886 -0.000007125 -0.000004052 172.0972 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000152373 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3862.inp" -scrdir="/scratch/" chk=000152373-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 000152373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000198 0.000049 0.009844 0.002101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.012538e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.0371018941 146 344 146 47 47 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 21 21 21 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 0 172.0972 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337178 0.000000 3.840431 4.640631 0.000000 2.324021 2.360261 2.291536 0.000000 2.582856 3.638727 1.259009 1.474613 0.000000 3.681990 2.863774 2.773507 1.446815 2.569829 0.000000 4.386007 3.049831 3.851177 2.479127 3.649893 1.415215 0.000000 4.675768 3.984054 2.954245 2.466845 3.173961 1.414740 2.461012 0.000000 5.765539 4.244283 4.799813 3.764623 4.851719 2.439084 1.410427 2.831782 0.000000 5.989532 4.958650 4.115224 3.756977 4.504892 2.438934 2.830950 1.411446 2.448558 0.000000 6.449693 5.068554 4.909697 4.263842 5.200780 2.817411 2.449958 2.450512 1.414671 1.413774 0.000000 1.382559 1.251798 3.566153 1.426998 2.459868 2.498609 3.108175 3.608140 4.453262 4.815997 5.160417 0.000000 1.484963 2.732273 5.323992 3.678755 4.065506 4.905413 5.406749 5.939704 6.755474 7.189741 7.544096 2.410494 0.000000 4.124174 2.759801 4.275656 2.703882 3.856107 2.178665 1.093764 3.448875 2.181365 3.924659 3.444688 2.941661 4.973035 0.000000 4.657082 4.388764 2.739379 2.687671 3.024890 2.180361 3.450277 1.093667 3.925409 2.180620 3.443864 3.823380 5.955542 4.349175 0.000000 6.474683 4.807547 5.734906 4.646912 5.749023 3.431138 2.171059 3.926866 1.095094 3.441959 2.180955 5.171716 7.342158 2.508601 5.020477 0.000000 6.826890 5.899799 4.693792 4.635963 5.222851 3.431018 3.926052 2.171894 3.441925 1.095105 2.179853 5.720869 8.042461 5.019758 2.506991 4.348571 0.000000 7.535413 6.063503 5.897571 5.359150 6.267967 3.912741 3.441407 3.441931 2.180035 2.179146 1.095332 6.231924 8.600114 4.349710 4.348337 2.513001 2.511516 0.000000 2.134906 2.719613 5.799640 4.026739 4.568631 5.114452 5.327704 6.306584 6.652204 7.457974 7.609918 2.705673 1.102662 4.695892 6.498216 7.088656 8.394013 8.633268 0.000000 2.051831 3.795848 5.661105 4.375815 4.424385 5.716247 6.311464 6.690644 7.689901 8.004738 8.444331 3.286967 1.098197 5.884693 6.587767 8.304152 8.817613 9.518630 1.816712 0.000000 2.134343 2.715260 5.828644 4.022537 4.599761 5.105181 5.649873 6.004238 6.909447 7.204560 7.601884 2.703577 1.102577 5.325235 5.975873 7.517759 7.996413 8.625242 1.800002 1.816980 0.000000 C8H8N2O3 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 0 172.0972 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:21OO1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4991227 0.5186212 0.4221914 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= 4465 NPrTT= 23302 LenC2= 4141 LenP2D= 14402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.78D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.623618798230 -642.823791752266 0.799827045964 -643.172898069974 -0.349106317708 -643.242747605111 -0.069849535137 -643.930630206392 -0.687882601281 -643.931144838746 -0.000514632354 -643.950816394531 -0.019671555785 -643.951415235640 -0.000598841109 -643.951483797122 -0.000068561482 -643.951492502490 -0.000008705368 -643.951528197491 -0.000035695001 -643.951527642642 0.000000554849 -643.951528331224 -0.000000688582 -643.951528328675 0.000000002549 -643.951528356926 -0.000000028251 -643.951528362579 -0.000000005653 -643.951528362762 -0.000000000183 -643.951528362791 -0.000000000030 -643.951528362785 0.000000000007 -643.951528363 19 6.410700590370e+02 -3.021729864778e+03 9.786711754842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.75D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 2.20D+02 3.24D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.19D+00 1.61D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 1.10D-03 3.78D-03. 52 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.70D-07 3.57D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 9.70D-12 4.39D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.53D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.316 -5.762 113.021 5.427 9.473 72.009 256.046 -14.410 290.296 14.707 15.417 133.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.700S Sat Sep 2 10:37:42 2017 -18.82459 -18.82048 -18.77676 -14.14218 -14.08898 -10.07382 -9.96585 -9.96306 -9.92542 -9.92529 -9.92198 -9.92147 -9.92134 -1.08132 -1.03662 -0.95500 -0.89249 -0.79032 -0.70753 -0.69349 -0.67581 -0.63868 -0.58594 -0.56489 -0.52232 -0.49689 -0.47475 -0.45623 -0.45486 -0.42609 -0.41962 -0.40879 -0.40419 -0.39679 -0.38969 -0.37561 -0.36336 -0.34213 -0.33515 -0.32578 -0.32349 -0.27629 -0.27287 -0.25694 -0.24026 -0.23299 -0.21324 -0.13449 -0.06236 -0.05055 -0.02736 0.02425 0.05141 0.08147 0.08650 0.09460 0.12100 0.12479 0.13148 0.13893 0.14412 0.16060 0.16359 0.17054 0.20074 0.20739 0.21110 0.21321 0.23508 0.24719 0.25270 0.26469 0.28197 0.28432 0.28785 0.31008 0.32986 0.33487 0.34155 0.35248 0.36150 0.37064 0.37309 0.38359 0.39574 0.40439 0.40636 0.42480 0.43367 0.43962 0.45684 0.46411 0.47988 0.50039 0.52384 0.57470 0.58342 0.58626 0.60687 0.61128 0.62785 0.64016 0.66115 0.69450 0.71068 0.72459 0.74397 0.78147 0.80479 0.83232 0.84036 0.87088 0.88196 0.90815 0.92004 0.92444 0.95525 0.98556 1.03475 1.03663 1.05016 1.09037 1.09819 1.15591 1.16325 1.22706 1.25668 1.31087 1.42378 1.48063 1.63363 1.65221 1.70503 22.26546 22.35835 22.49473 22.51538 22.54389 22.61527 22.65463 22.75394 31.28844 31.48056 41.45275 41.48847 41.52422 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 O O O N N C C C C C C C C H H H H H H H H -0.247780 -0.233602 -0.187630 -0.332909 0.116063 0.466289 -0.324900 -0.343048 -0.209525 -0.209301 -0.233528 0.291596 -0.493692 0.253946 0.253153 0.233532 0.234212 0.234275 0.243861 0.243078 0.245909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.247780 -0.233602 -0.187630 -0.332909 0.116063 0.466289 -0.070954 -0.089895 0.024007 0.024912 0.000746 0.291596 0.239156 0.00000 -4.15413543e-02 -7.08485733e-01 1.70859101e-01 1.50316433e+02 -5.76239072e+00 1.13021255e+02 5.42716982e+00 9.47317309e+00 7.20087902e+01 -7.5424 -2.3642 -0.0009 -0.0006 0.0002 3.2509 32.4144 44.2816 82.5374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3615 44.2470 82.5364 95.8386 116.6271 169.3133 186.8185 215.8289 253.9579 282.9654 339.2801 401.8377 405.8266 426.4056 509.7356 554.0286 612.1307 689.8351 699.9840 706.8449 722.4566 768.6717 836.7011 859.4388 899.9960 939.0531 969.2508 990.4703 995.7160 1018.0914 1040.6900 1086.4203 1115.7202 1150.4219 1166.3917 1175.0727 1189.6908 1301.5554 1319.1347 1385.2922 1409.8580 1425.5692 1441.3829 1453.5216 1462.7018 1477.1160 1595.5937 1604.4025 1626.9555 3008.2141 3112.2570 3134.7644 3145.9729 3157.2844 3159.7966 3170.8402 3178.2875 6.0082 4.3209 4.6831 1.5857 2.0791 4.9545 6.1030 10.6394 5.3790 5.6296 5.2303 2.9934 9.5036 7.1717 4.2707 7.3974 6.3454 2.1334 7.2920 7.6080 3.5556 2.3137 1.2848 6.5340 2.1035 2.8487 1.3925 6.1927 1.3275 3.4369 3.0996 1.5599 1.2540 1.4682 3.2362 1.0519 1.2452 5.8677 1.3605 9.9932 9.2300 1.2176 2.2985 1.0499 1.0547 2.3043 6.4691 6.1361 9.9387 1.0296 1.1051 1.0854 1.0893 1.1048 1.0939 1.0966 1.1008 0.0037 0.0050 0.0188 0.0086 0.0167 0.0837 0.1255 0.2920 0.2044 0.2656 0.3547 0.2848 0.9222 0.7683 0.6538 1.3378 1.4009 0.5982 2.1051 2.2396 1.0934 0.8054 0.5300 2.8435 1.0039 1.4800 0.7708 3.5794 0.7755 2.0989 1.9779 1.0847 0.9197 1.1448 2.5940 0.8558 1.0384 5.8566 1.3949 11.2990 10.8094 1.4579 2.8136 1.3068 1.3295 2.9622 9.7038 9.3061 15.4999 5.4897 6.3068 6.2842 6.3522 6.4889 6.4352 6.4957 6.5513 1.8658 0.1566 3.3509 1.5919 0.6026 3.5862 4.0019 0.9352 11.4696 6.1876 18.1636 5.6369 38.8113 1.6081 3.6318 41.7994 0.8217 23.8059 5.1604 63.5732 66.1426 17.7654 5.7373 148.5125 36.7482 73.7649 0.3313 1.5007 0.6606 46.2065 59.3506 12.9646 0.0410 47.4184 226.3147 0.1472 26.8078 280.3587 14.0691 1.9052 217.8958 29.8494 5.0184 15.7378 16.3686 30.6304 3.9640 4.7314 161.2407 34.5127 23.4055 0.0058 9.3104 12.6608 23.8000 12.5940 4.8355 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 -0.06 -0.28 0.02 0.07 0.35 -0.01 0.04 0.13 0.00 0.02 0.06 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