Gaussian 09 GINC-KIMIK2026 CBGUSER 000036830 EM64L-G09RevD.01 4-May-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27170.inp" -scrdir="/scratch/" chk=000036830.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 000036830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 9 19 10 4 10 17 5 6 7 13 8 14 9 15 9 16 11 12 18 20 21 1.3609 0.9726 1.2253 1.3951 1.4017 1.0181 1.3948 1.395 1.3948 1.0871 1.3949 1.0809 1.395 1.0867 1.3949 1.0867 1.4918 1.3368 1.0844 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 12 11 11 20 1 3 3 3 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 19 10 17 17 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 7 8 8 3 11 11 12 18 18 20 21 21 108.9023 128.0325 114.762 117.2054 120.025 119.9719 120.003 120.0005 120.7901 119.2094 119.9996 124.375 115.6254 120.0044 119.2936 120.702 119.9976 119.7406 120.2617 120.0029 120.0021 119.9949 127.1285 121.2352 111.6363 120.5761 119.238 120.1858 119.9615 122.6594 117.3791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 2 2 3 3 10 10 18 18 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 8 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 7 12 18 12 18 20 21 20 21 -0.0592 -179.9677 -179.9997 0.062 -0.017 -179.9553 -0.0211 -179.9962 179.9966 0.0215 -179.9288 0.0566 0.0095 179.9949 179.9336 -0.0496 -0.0047 -179.988 -0.0142 -179.9864 -179.9999 0.0279 0.0047 179.9826 179.9894 -0.0328 -179.8942 0.0142 0.0776 179.986 179.899 -0.0095 -0.0787 -179.9872 -0.0145 179.979 179.9623 -0.0442 -179.9987 -0.005 0.0079 -179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 4095 NPrTT= 21189 LenC2= 3771 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.80D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01297 0.01670 0.01713 0.01756 0.01921 0.02032 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02165 0.02209 0.02925 0.02925 0.12381 0.15285 0.16000 0.16000 0.16000 0.16000 0.16008 0.16061 0.17288 0.21650 0.21860 0.22403 0.22918 0.23390 0.24568 0.24757 0.26286 0.32239 0.35097 0.35160 0.35237 0.35372 0.35438 0.35534 0.35637 0.38952 0.41260 0.42325 0.43439 0.44746 0.45945 0.46259 0.46630 0.48093 0.52127 0.52814 0.55971 0.58934 0.84282 RFO step: Lambda=-6.46288546D-07. 1 2 3 0.00135680 0.00000205 0.00000000 0.00000107 0.00000059 0.00000059 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 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 2.65921 1.86966 2.40091 2.68993 2.64549 1.93278 2.68388 2.68968 2.66168 2.07432 2.65894 2.06216 2.67556 2.07405 2.67059 2.06715 2.83084 2.56523 2.07836 2.06862 2.07192 1.93674 2.24637 2.01199 2.02483 2.05335 2.14920 2.08064 2.10838 2.09472 2.08009 2.09176 2.07947 2.11195 2.08724 2.09039 2.10556 2.10487 2.10433 2.07399 2.14777 2.04193 2.09348 2.15922 2.14826 1.97570 2.11210 2.06684 2.10425 2.13020 2.08566 2.06733 -0.00019 3.14146 -3.14149 0.00012 0.00015 -3.14143 -0.00064 -3.14106 3.14091 0.00049 -3.14157 0.00003 0.00001 -3.14158 3.14157 -0.00005 -0.00001 3.14156 0.00001 -3.14157 -3.14159 0.00002 -0.00001 3.14159 -3.14157 0.00002 -3.14156 -0.00002 0.00002 3.14155 3.14156 0.00002 -0.00004 -3.14157 0.00062 -3.14100 3.14104 -0.00057 3.14154 -0.00002 -0.00003 -3.14159 -0.00003 -0.00016 0.00002 0.00004 -0.00024 0.00005 -0.00020 0.00014 0.00015 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00010 0.00006 -0.00006 0.00000 0.00010 -0.00015 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00008 -0.00009 -0.00001 -0.00004 0.00005 -0.00008 0.00010 -0.00002 -0.00006 -0.00001 0.00008 0.00008 -0.00007 -0.00001 0.00003 0.00001 -0.00004 -0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 -0.00004 -0.00012 -0.00003 -0.00011 -0.00002 0.00006 -0.00005 -0.00003 -0.00004 -0.00010 -0.00006 -0.00003 -0.00004 0.00005 -0.00002 -0.00008 -0.00005 -0.00007 0.00025 -0.00007 0.00001 0.00007 0.00018 -0.00020 0.00002 -0.00002 -0.00002 0.00005 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00014 0.00014 0.00000 -0.00014 -0.00001 0.00015 0.00008 0.00000 -0.00007 -0.00006 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00007 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00006 -0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00032 0.00005 0.00011 -0.00056 0.00011 -0.00046 0.00034 0.00035 -0.00001 -0.00011 -0.00006 -0.00012 -0.00009 0.00004 0.00004 0.00009 0.00001 0.00000 -0.00002 -0.00009 -0.00070 0.00036 -0.00037 0.00001 0.00036 -0.00058 0.00022 -0.00022 0.00013 0.00009 0.00007 0.00048 -0.00055 -0.00006 -0.00026 0.00032 -0.00037 0.00057 -0.00021 -0.00025 -0.00010 0.00035 0.00038 -0.00033 -0.00004 0.00015 0.00009 -0.00024 -0.00057 0.00022 0.00035 0.00006 0.00001 0.00014 0.00016 -0.00013 -0.00012 0.00235 -0.00234 0.00263 -0.00207 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00002 -0.00003 -0.00251 -0.00243 0.00215 0.00222 0.00021 0.00007 0.00013 -0.00001 0.00001 -0.00035 0.00001 0.00006 -0.00068 0.00009 -0.00057 0.00032 0.00042 -0.00006 -0.00014 -0.00010 -0.00021 -0.00016 0.00001 -0.00001 0.00014 0.00000 -0.00008 -0.00007 -0.00016 -0.00044 0.00029 -0.00036 0.00007 0.00053 -0.00078 0.00024 -0.00024 0.00011 0.00013 0.00007 0.00057 -0.00064 -0.00005 -0.00027 0.00032 -0.00037 0.00066 -0.00029 -0.00040 0.00004 0.00036 0.00024 -0.00035 0.00010 0.00023 0.00008 -0.00031 -0.00063 0.00024 0.00039 0.00006 0.00002 0.00013 0.00015 -0.00014 -0.00011 0.00229 -0.00228 0.00256 -0.00202 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00245 -0.00238 0.00209 0.00217 0.00020 0.00007 0.00013 -0.00001 2.65922 1.86931 2.40092 2.68999 2.64481 1.93287 2.68331 2.69000 2.66210 2.07426 2.65881 2.06206 2.67535 2.07390 2.67060 2.06714 2.83097 2.56523 2.07828 2.06854 2.07176 1.93630 2.24665 2.01163 2.02490 2.05388 2.14842 2.08088 2.10813 2.09483 2.08022 2.09183 2.08004 2.11131 2.08719 2.09012 2.10588 2.10450 2.10499 2.07369 2.14738 2.04197 2.09384 2.15947 2.14791 1.97580 2.11233 2.06692 2.10394 2.12957 2.08590 2.06772 -0.00012 3.14148 -3.14136 0.00027 0.00001 -3.14155 0.00165 3.13984 -3.13972 -0.00152 -3.14155 0.00005 0.00001 -3.14158 3.14156 -0.00001 0.00000 -3.14156 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14155 -0.00002 -3.14157 0.00000 0.00000 3.14158 3.14158 0.00001 -0.00002 3.14158 -0.00183 3.13981 -3.14005 0.00159 -3.14145 0.00005 0.00010 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000058 0.006157 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.558904e-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 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 12 12 9 19 10 4 10 17 5 6 7 13 8 14 9 15 9 16 11 12 18 20 21 1.4072 0.9894 1.2705 1.4234 1.3999 1.0228 1.4202 1.4233 1.4085 1.0977 1.4071 1.0912 1.4158 1.0975 1.4132 1.0939 1.498 1.3575 1.0998 1.0947 1.0964 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 10 10 12 11 11 20 1 3 3 3 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 19 10 17 17 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 7 8 8 3 11 11 12 18 18 20 21 21 110.9673 128.7073 115.2784 116.0142 117.648 123.1401 119.2119 120.8012 120.0185 119.1803 119.8491 119.1449 121.006 119.5901 119.7705 120.6395 120.6001 120.5693 118.8306 123.0584 116.994 119.9476 123.7144 123.0864 113.1992 121.0144 118.421 120.5646 122.0515 119.4994 118.4491 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 19 19 10 10 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 2 2 3 3 10 10 18 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 8 5 6 5 6 2 11 2 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 1 8 1 8 1 7 1 7 12 18 12 18 20 21 20 -0.0106 179.9926 -179.994 0.0069 0.0085 -179.9907 -0.0367 180.0307 -180.0391 0.0282 -179.9985 0.0017 0.0007 -179.9991 179.9985 -0.0029 -0.0007 -180.0021 0.0003 -179.9987 180.0001 0.0011 -0.0003 -180.0001 180.0011 0.0012 -179.9979 -0.0013 0.0011 179.9977 179.9981 0.0013 -0.002 180.0012 0.0354 180.0341 -180.0315 -0.0329 -180.0033 -0.0013 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510386 0.000000 5.545832 2.353636 0.000000 4.150691 3.003341 1.395142 0.000000 3.658488 4.382649 2.416454 1.394787 0.000000 3.658474 2.854083 2.415955 1.394957 2.416026 0.000000 2.386809 5.340513 3.690777 2.415829 1.394765 2.789721 0.000000 2.386724 4.178524 3.690588 2.416069 2.789848 1.394884 2.416101 0.000000 1.360923 5.258179 4.184910 2.789768 2.416074 2.416020 1.395016 1.394929 0.000000 6.503496 1.225338 1.401686 2.514122 3.753082 2.957462 4.927058 4.351771 5.167526 0.000000 7.870097 2.371241 2.394213 3.752553 4.777767 4.418129 6.083590 5.805544 6.515401 1.491818 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13223 0.85949 0.94720 0.88119 1.01182 1.15699 1.31696 0.22978 0.34899 0.52345 1.13243 0.85925 0.97073 0.83805 1.32108 1.05814 1.03393 0.44220 0.19775 0.37744 1.15912 0.83108 0.82421 0.74935 0.98231 0.98779 1.16072 0.12859 0.15606 0.48834 1.17428 0.81409 0.76494 0.25494 0.83072 0.95633 0.83512 -0.11031 -0.21660 0.19699 1.17429 0.81410 0.74704 0.52541 0.92180 0.92942 0.79935 0.11835 0.15242 0.25528 1.17431 0.81406 0.75309 0.53560 0.94795 0.93975 0.76065 0.05360 0.10872 0.23065 1.17428 0.81414 0.74527 0.52074 0.92918 0.91304 0.81710 0.14221 0.07328 0.27568 1.17431 0.81407 0.74884 0.54208 0.92254 0.93938 0.78474 0.05289 0.15276 0.24954 1.17437 0.81403 0.77848 0.26347 0.78922 0.96192 0.82012 -0.01775 -0.09455 0.19004 1.17446 0.81414 0.79201 0.20220 0.89592 0.87011 0.75742 0.08598 0.03355 0.15182 1.17442 0.81408 0.76415 0.46659 0.91872 0.92940 0.77236 0.03543 0.10631 0.27168 1.17445 0.81420 0.76427 0.58273 0.94588 0.96771 0.69829 0.12831 0.18872 0.23233 0.51989 0.25362 0.50977 0.17513 0.51874 0.25983 0.51490 0.22968 0.50069 0.20042 0.52209 0.26787 0.49441 0.15416 0.51775 0.26178 0.51081 0.23236 0.3056 -5.0192 0.0015 5.0285 -57.7537 -64.0634 -74.8868 -1.3553 -0.0059 0.0049 7.8143 1.5046 -9.3188 -1.3553 -0.0059 0.0049 -0.0928 -8.4137 -0.0067 6.7936 -53.3225 0.0298 3.7290 3.6621 0.0044 -0.0013 -2633.7964 -402.9879 -78.2503 -178.0933 -0.1760 23.3758 0.0153 0.0303 -0.0039 -579.6314 -588.7694 -96.5514 0.0307 -0.0047 -1.7019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619875 0.000000 5.663490 2.355519 0.000000 4.240598 2.995762 1.423447 0.000000 3.750812 4.394585 2.433015 1.420250 0.000000 3.706622 2.913757 2.503444 1.423317 2.452765 0.000000 2.481624 5.393401 3.735759 2.459605 1.408501 2.836310 0.000000 2.404718 4.268033 3.773552 2.449320 2.816838 1.407052 2.449391 0.000000 1.407193 5.340643 4.257121 2.834909 2.440891 2.449777 1.415845 1.413215 0.000000 6.651864 1.270509 1.399933 2.545249 3.778136 3.078600 4.994226 4.481767 5.277157 0.000000 8.023672 2.436434 2.419936 3.805784 4.814027 4.548027 6.151495 5.940008 6.626595 1.498015 0.000000 9.137450 2.892717 3.682356 4.999194 6.109938 5.522598 7.410314 6.929398 7.763226 2.486421 1.357463 0.000000 4.642841 4.909330 2.648195 2.186749 1.097683 3.450393 2.167118 3.914500 3.432010 4.045517 4.777956 6.128731 0.000000 4.583598 2.190638 2.743373 2.174746 3.437940 1.091247 3.927494 2.180026 3.443599 2.781609 4.272333 5.026222 4.347950 0.000000 2.752860 6.430382 4.605714 3.450574 2.173388 3.933834 1.097540 3.448173 2.189315 5.933280 6.981116 8.283089 2.488651 5.024991 0.000000 2.596314 4.716078 4.674467 3.446010 3.910578 2.177604 3.432784 1.093888 2.164417 5.174904 6.668155 7.530006 5.008192 2.525521 4.342534 0.000000 6.149267 3.228936 1.022786 2.077418 2.541189 3.382430 3.947040 4.526689 4.755836 2.064434 2.481216 3.837620 2.307082 3.747436 4.631457 5.505854 0.000000 8.230115 3.391091 2.592702 4.006208 4.729396 5.018761 6.128492 6.348577 6.823413 2.240969 1.099819 2.137915 4.443430 4.957621 6.825794 7.192507 2.196561 0.000000 0.989380 7.329474 6.113341 4.717854 3.943483 4.433183 2.547153 3.246366 1.988833 7.224135 8.521641 9.703696 4.663688 5.391582 2.396957 3.568498 6.459083 8.612421 0.000000 10.135736 3.987280 4.568638 5.943246 6.954883 6.567408 8.300045 7.973830 8.747604 3.498120 2.148988 1.094666 6.844590 6.111246 9.115544 8.605544 4.539626 2.497724 10.661086 0.000000 9.148626 2.576494 4.058528 5.210555 6.466626 5.450584 7.669329 6.830384 7.825206 2.689480 2.123814 1.096413 6.658214 4.762966 8.622232 7.285799 4.454048 3.106422 9.804977 1.882530 0.000000 3.4580262 0.4008320 0.3591963 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= 135 135 135 135 135 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 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= 4095 NPrTT= 21189 LenC2= 3760 LenP2D= 13170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.44D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.577765033232 -552.519153246480 0.058611786752 -552.731187694936 -0.212034448456 -552.778738883572 -0.047551188636 -552.826660231791 -0.047921348219 -552.829558723968 -0.002898492177 -552.829869386465 -0.000310662497 -552.829906721705 -0.000037335240 -552.829911005450 -0.000004283745 -552.829919021521 -0.000008016071 -552.829919052712 -0.000000031191 -552.829919131782 -0.000000079069 -552.829919153320 -0.000000021539 -552.829919159882 -0.000000006561 -552.829919160365 -0.000000000484 -552.829919160377 -0.000000000012 -552.829919160391 -0.000000000014 -552.829919160 17 5.509646791213e+02 -2.560911289851e+03 8.220555065669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20249067e-01 -1.97469754e+00 5.84093592e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025213367 0.021718471 0.000052459 0.010809864 0.058710078 -0.000034312 -0.010526996 -0.004197073 -0.000070502 -0.010434086 0.006953112 0.000070360 0.004345708 -0.010876666 0.000029451 0.014692520 0.022295502 0.000035385 -0.005048324 -0.011520118 -0.000017617 0.001414076 0.007565914 -0.000007445 -0.012118873 -0.004429001 -0.000100729 -0.011274457 -0.058901561 0.000059882 0.013309640 -0.002991439 -0.000025634 -0.019378754 0.001860972 0.000018658 -0.002920938 -0.006340608 -0.000000689 -0.011149499 -0.001457175 -0.000011510 0.005722374 -0.005531980 0.000002005 0.003352195 0.003934611 0.000001287 -0.005150927 -0.002339963 -0.000000018 0.000449977 -0.010172354 0.000003511 0.013277352 -0.009443702 -0.000002151 -0.007667166 -0.002206164 0.000002273 0.003082947 0.007369144 -0.000004663 0.058901561 0.013301356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.841602369268 -552.841625269716 -0.000022900449 -552.841618001556 0.000007268161 -552.841626343201 -0.000008341646 -552.841626677290 -0.000000334089 -552.841626693132 -0.000000015842 -552.841626696077 -0.000000002946 -552.841626696481 -0.000000000403 -552.841626696483 -0.000000000003 -552.841626696499 -0.000000000015 -552.841626696 10 5.501614536427e+02 -2.540076298534e+03 8.121641928523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.795679 -18.736241 -14.049284 -10.008444 -9.970812 -9.956447 -9.924703 -9.920997 -9.918867 -9.915225 -9.906942 -9.905394 -0.972695 -0.949888 -0.867067 -0.777639 -0.719953 -0.688032 -0.678480 -0.603861 -0.574723 -0.547416 -0.522547 -0.497403 -0.481602 -0.461661 -0.421491 -0.404577 -0.390133 -0.387670 -0.382971 -0.369474 -0.357783 -0.356841 -0.332083 -0.328405 -0.312335 -0.301707 -0.256109 -0.244917 -0.234127 -0.207671 -0.184507 -0.084657 -0.045469 -0.020231 0.027699 0.034705 0.041269 0.081805 0.104311 0.108838 0.120515 0.137371 0.140638 0.148360 0.161283 0.178599 0.184941 0.202102 0.214334 0.224952 0.250509 0.257810 0.261862 0.276862 0.278670 0.303508 0.310731 0.312995 0.327775 0.328996 0.330567 0.344629 0.355651 0.357158 0.358149 0.371268 0.391054 0.401578 0.402640 0.409728 0.428659 0.438670 0.446355 0.463819 0.474892 0.482744 0.496128 0.505377 0.518817 0.573186 0.579217 0.595495 0.612075 0.632652 0.649420 0.693686 0.701814 0.718094 0.756429 0.775333 0.815842 0.829235 0.845820 0.883389 0.894574 0.910319 0.920820 0.938807 0.952849 0.989182 1.002843 1.042156 1.064395 1.113318 1.147825 1.166453 1.196073 1.274357 1.314319 1.337986 1.406166 1.453073 1.706060 1.734814 22.260490 22.348802 22.514071 22.527335 22.567399 22.617402 22.671017 22.690102 22.765060 31.500427 41.515809 41.561457 29.116978 29.117449 22.044592 15.958198 15.957410 15.957043 15.955413 15.955034 15.955107 15.956494 15.954582 15.954667 2.582388 2.427814 2.124168 1.605975 1.631372 1.612492 1.771368 1.711826 1.438675 1.703007 1.561900 1.344982 1.676739 1.219579 1.512256 1.285409 1.351553 1.248970 1.335568 1.846529 1.337624 1.614876 1.609155 1.804669 1.500876 1.834912 1.529878 1.685010 1.140496 2.378695 1.768999 1.629213 1.375252 1.703406 1.477966 1.993454 1.257030 1.425300 1.841061 1.261078 1.180537 1.853449 1.749105 1.504167 1.587667 1.581739 1.843773 0.966929 1.198697 1.371910 1.690929 1.244643 1.569012 1.285908 1.683491 1.384913 1.647152 1.314529 1.405218 1.426233 1.507814 1.764218 2.011798 1.570804 1.445691 1.580593 2.079421 1.469199 2.322692 1.887503 2.458051 1.441528 2.160184 2.502794 2.141896 1.515743 2.177612 2.294692 1.990702 3.053582 2.110238 1.919806 3.251168 2.698865 1.965843 2.628965 2.584968 2.533712 2.444325 2.684071 2.997013 3.019525 2.791871 2.845424 2.831774 2.653118 2.785229 2.905716 2.864232 2.820385 2.644156 3.016871 2.811093 2.634142 2.624029 2.515063 2.595154 2.753041 2.817157 2.777708 3.712698 3.223601 5.078569 5.054492 57.409260 57.406921 57.394009 57.404188 57.407617 57.392110 57.395566 57.396742 57.382408 80.071989 105.845488 105.844720 5.501614536427D+02 PT472S Thu May 4 20:16:13 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 N C C C C C C C C C H H H H H H H H H -0.408101 -0.231003 -0.467582 0.499496 -0.437461 -0.318386 -0.404905 -0.381166 0.320640 0.222407 -0.253134 -0.496895 0.226488 0.315100 0.221433 0.255421 0.298895 0.210036 0.351421 0.220474 0.256823 0.00000 -9.95645 -9.92470 -9.92100 -9.91887 -9.91522 -9.90694 -9.90539 -0.97270 -0.94989 -0.86707 -0.77764 -0.71995 -0.68803 -0.67848 -0.60386 -0.57472 -0.54742 -0.52255 -0.49740 -0.48160 -0.46166 -0.42149 -0.40458 -0.39013 -0.38767 -0.38297 -0.36947 -0.35778 -0.35684 -0.33208 -0.32841 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85944 0.94889 0.89953 0.98687 1.14748 1.31854 0.23973 0.36459 0.53301 1.13251 0.85920 0.97254 0.85983 1.31698 1.02698 1.03516 0.45761 0.21655 0.39143 1.15916 0.83108 0.82406 0.75916 0.97245 0.98536 1.15678 0.13529 0.15811 0.48734 1.17436 0.81415 0.76255 0.30406 0.80967 0.94482 0.82568 -0.10655 -0.22193 0.20408 1.17435 0.81412 0.74751 0.54493 0.91248 0.91942 0.79230 0.11832 0.13990 0.26185 1.17437 0.81408 0.75330 0.55183 0.93985 0.92540 0.75441 0.06157 0.11173 0.23242 1.17433 0.81418 0.74501 0.52690 0.91980 0.90599 0.80848 0.11903 0.06801 0.27476 1.17435 0.81410 0.74991 0.55260 0.91450 0.93341 0.77909 0.03868 0.13693 0.25041 1.17446 0.81407 0.77516 0.31610 0.76578 0.94924 0.81296 -0.01490 -0.07489 0.20089 1.17453 0.81415 0.79240 0.22806 0.88495 0.85636 0.74917 0.08772 0.02726 0.16288 1.17445 0.81413 0.76248 0.47673 0.90950 0.92002 0.77109 0.02691 0.10099 0.27388 1.17449 0.81423 0.76428 0.59848 0.93769 0.96154 0.69003 0.12736 0.18359 0.23339 0.51552 0.26561 0.50428 0.18282 0.51333 0.26606 0.51067 0.23639 0.49861 0.20297 0.51503 0.28091 0.48527 0.16244 0.51238 0.26400 0.50530 0.24338 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 N C C C C C C C C C H H H H H H H H H -0.430382 -0.268794 -0.468784 0.489116 -0.425186 -0.318962 -0.356485 -0.343983 0.281136 0.222506 -0.230154 -0.485077 0.218870 0.312909 0.220616 0.252940 0.298425 0.204059 0.352289 0.223623 0.251318 0.00000 1.14692299e-01 -2.05410818e+00 -1.02747630e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2915 -5.2210 0.0000 5.2292 -55.7792 -64.5015 -75.5149 -0.7816 -0.0005 -0.0002 9.4860 0.7637 -10.2497 -0.7816 -0.0005 -0.0002 1.0152 -9.9153 -0.0107 7.4067 -56.2646 0.0243 3.6394 3.3491 -0.0036 -0.0006 -2636.6116 -413.5908 -79.4745 -185.1729 -0.0154 16.3072 -0.0086 0.0902 -0.0143 -602.4802 -613.6138 -98.8702 -0.0151 0.0215 -4.9483 0 -552.8416267 5.397E-9 1.196E-4 7.052592,0.5677842,-7.6203762,-0.5810679,-0.0003815,-0.0001489 C01 [X(C9H9N1O2)] 0.1146923 -2.0541082 -0.0000001 @ 0.000105101 -0.000078548 0.000002319 -0.000065990 0.000017990 -0.000058784 -0.000284273 0.000309633 -0.000032015 0.000259963 -0.000431000 -0.000002475 -0.000290420 0.000076434 0.000001176 -0.000060666 0.000033079 -0.000002400 0.000285370 0.000093821 0.000001144 -0.000088263 0.000159498 0.000000277 -0.000085761 -0.000079976 -0.000003386 0.000306792 -0.000169623 0.000144601 -0.000024751 -0.000019451 -0.000042058 -0.000040630 0.000100034 -0.000003901 0.000009381 0.000004882 -0.000000581 0.000070161 0.000041013 0.000002358 -0.000048883 0.000001905 0.000000562 0.000050842 -0.000003077 -0.000000175 0.000021532 -0.000054723 -0.000007312 -0.000022591 -0.000005946 -0.000002833 -0.000138789 0.000110712 -0.000000839 0.000038374 -0.000065666 0.000005317 0.000003500 -0.000040990 -0.000000998 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000036830 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27591.inp" -scrdir="/scratch/" chk=000036830-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 000036830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000426 0.000119 0.001645 0.000595 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.795561e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.9090462259 138 324 138 43 43 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619876 0.000000 5.663489 2.355519 0.000000 4.240598 2.995763 1.423448 0.000000 3.750813 4.394585 2.433014 1.420249 0.000000 3.706623 2.913757 2.503443 1.423317 2.452765 0.000000 2.481624 5.393401 3.735758 2.459605 1.408501 2.836310 0.000000 2.404718 4.268033 3.773552 2.449320 2.816838 1.407053 2.449390 0.000000 1.407193 5.340643 4.257121 2.834909 2.440891 2.449777 1.415845 1.413215 0.000000 6.651864 1.270508 1.399933 2.545250 3.778137 3.078599 4.994226 4.481767 5.277158 0.000000 8.023672 2.436433 2.419936 3.805785 4.814027 4.548026 6.151495 5.940007 6.626595 1.498014 0.000000 9.137450 2.892717 3.682356 4.999195 6.109938 5.522598 7.410314 6.929397 7.763227 2.486420 1.357463 0.000000 4.642841 4.909331 2.648195 2.186750 1.097683 3.450393 2.167118 3.914500 3.432010 4.045518 4.777957 6.128731 0.000000 4.583598 2.190638 2.743372 2.174746 3.437940 1.091247 3.927494 2.180026 3.443599 2.781609 4.272333 5.026222 4.347951 0.000000 2.752859 6.430382 4.605713 3.450573 2.173388 3.933833 1.097541 3.448172 2.189315 5.933280 6.981116 8.283089 2.488651 5.024991 0.000000 2.596314 4.716079 4.674467 3.446011 3.910579 2.177605 3.432784 1.093889 2.164417 5.174905 6.668155 7.530007 5.008193 2.525522 4.342534 0.000000 6.149268 3.228936 1.022786 2.077419 2.541189 3.382430 3.947040 4.526689 4.755837 2.064434 2.481216 3.837620 2.307083 3.747437 4.631457 5.505855 0.000000 8.230115 3.391091 2.592703 4.006209 4.729396 5.018761 6.128492 6.348576 6.823413 2.240969 1.099820 2.137915 4.443431 4.957621 6.825794 7.192508 2.196561 0.000000 0.989380 7.329475 6.113341 4.717854 3.943483 4.433184 2.547153 3.246366 1.988833 7.224136 8.521641 9.703696 4.663688 5.391582 2.396957 3.568498 6.459083 8.612422 0.000000 10.135737 3.987280 4.568638 5.943247 6.954883 6.567408 8.300045 7.973830 8.747605 3.498120 2.148988 1.094666 6.844590 6.111246 9.115544 8.605545 4.539626 2.497724 10.661087 0.000000 9.148626 2.576494 4.058528 5.210555 6.466626 5.450584 7.669328 6.830384 7.825207 2.689480 2.123814 1.096413 6.658214 4.762967 8.622232 7.285800 4.454048 3.106422 9.804977 1.882530 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,5,6,7,8,4,9,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21OO1NC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s10;s11;s5;s6;s7;s8;s3;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4580272 0.4008320 0.3591963 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= 4095 NPrTT= 21189 LenC2= 3760 LenP2D= 13170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.44D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.596423465532 -552.468760974934 0.127662490598 -552.741529214658 -0.272768239724 -552.794727288103 -0.053198073445 -552.836771950222 -0.042044662119 -552.841132697671 -0.004360747448 -552.841527457853 -0.000394760182 -552.841565161402 -0.000037703549 -552.841573278835 -0.000008117434 -552.841622714000 -0.000049435165 -552.841622583584 0.000000130416 -552.841622811984 -0.000000228399 -552.841622821978 -0.000000009995 -552.841622829565 -0.000000007587 -552.841622830931 -0.000000001366 -552.841622830954 -0.000000000023 -552.841622830965 -0.000000000011 -552.841622831 17 5.501614767914e+02 -2.540076385340e+03 8.121642394916e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 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= 6.19D-15 1.52D-09 XBig12= 6.78D+02 2.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.15D+02 3.19D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 5.58D-01 9.43D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.76D-04 2.40D-03. 49 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 6.21D-08 2.48D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 5.60D-12 4.02D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.73D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.833 -8.730 109.005 0.012 -0.005 43.998 415.002 -34.012 245.725 0.020 -0.024 62.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.200S Thu May 4 20:19:16 2017 -18.79568 -18.73624 -14.04928 -10.00844 -9.97081 -9.95645 -9.92470 -9.92100 -9.91887 -9.91522 -9.90694 -9.90539 -0.97270 -0.94989 -0.86707 -0.77764 -0.71995 -0.68803 -0.67848 -0.60386 -0.57472 -0.54742 -0.52255 -0.49740 -0.48160 -0.46166 -0.42149 -0.40458 -0.39013 -0.38767 -0.38297 -0.36947 -0.35778 -0.35684 -0.33208 -0.32840 -0.31233 -0.30171 -0.25611 -0.24492 -0.23413 -0.20767 -0.18451 -0.08466 -0.04547 -0.02023 0.02770 0.03470 0.04127 0.08181 0.10431 0.10884 0.12051 0.13737 0.14064 0.14836 0.16128 0.17860 0.18494 0.20210 0.21434 0.22495 0.25051 0.25782 0.26186 0.27687 0.27867 0.30351 0.31073 0.31300 0.32777 0.32900 0.33057 0.34463 0.35565 0.35716 0.35815 0.37127 0.39105 0.40158 0.40264 0.40974 0.42866 0.43867 0.44636 0.46382 0.47489 0.48274 0.49613 0.50538 0.51882 0.57319 0.57922 0.59549 0.61208 0.63265 0.64942 0.69369 0.70181 0.71809 0.75643 0.77533 0.81584 0.82923 0.84582 0.88339 0.89457 0.91032 0.92082 0.93881 0.95285 0.98918 1.00284 1.04216 1.06440 1.11332 1.14783 1.16645 1.19607 1.27436 1.31432 1.33799 1.40617 1.45307 1.70606 1.73481 22.26049 22.34880 22.51407 22.52734 22.56740 22.61740 22.67102 22.69010 22.76506 31.50043 41.51581 41.56146 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 N C C C C C C C C C H H H H H H H H H -0.430384 -0.268797 -0.468798 0.489137 -0.425190 -0.318968 -0.356490 -0.343983 0.281141 0.222518 -0.230157 -0.485075 0.218869 0.312907 0.220615 0.252939 0.298427 0.204060 0.352289 0.223623 0.251317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.078095 -0.268797 -0.170371 0.489137 -0.206320 -0.006061 -0.135874 -0.091045 0.281141 0.222518 -0.026097 -0.010135 0.00000 -1.04569840e-01 2.05464524e+00 -3.58639655e-07 2.24833193e+02 -8.73019944e+00 1.09005099e+02 1.24638015e-02 -5.45553681e-03 4.39975153e+01 -8.2685 -0.0003 0.0001 0.0009 5.1279 15.1115 54.2922 67.3475 118.8109 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 54.2853 67.3419 118.8107 122.4729 197.7013 257.3841 295.3740 334.9287 344.8186 366.7546 404.6723 412.0186 505.2700 532.7770 536.1695 624.8843 627.0292 672.3143 714.4547 770.7692 777.2086 793.5963 837.9722 851.3603 909.9915 910.7547 976.1709 986.8847 991.4133 998.9432 1056.5489 1107.6126 1142.6238 1161.2967 1182.1462 1236.1014 1266.3002 1299.6438 1318.2212 1388.2845 1404.4357 1423.6009 1494.6951 1514.9720 1591.3063 1607.5913 1630.3617 1645.5329 3089.5006 3108.3215 3109.6645 3133.2138 3167.1518 3195.0787 3218.9043 3525.9870 3581.7959 5.0183 4.7695 4.6216 3.1795 3.4911 4.5651 6.3121 1.1170 5.2482 4.3433 4.0323 3.0409 2.0823 6.2687 2.0457 1.1935 6.4085 3.5764 3.7552 5.7793 3.5438 1.4094 6.0376 1.4603 1.3741 4.1069 1.2709 1.3055 1.1719 2.8258 1.5957 1.4235 1.4326 2.5105 1.1077 1.9385 2.9094 1.3591 1.4661 3.9429 1.2770 3.7227 2.2912 2.4708 9.0774 4.1194 6.0869 4.6789 1.0756 1.0774 1.0868 1.0970 1.0906 1.0959 1.1163 1.0761 1.0661 0.0087 0.0127 0.0384 0.0281 0.0804 0.1782 0.3245 0.0738 0.3677 0.3442 0.3891 0.3041 0.3132 1.0484 0.3465 0.2746 1.4845 0.9525 1.1294 2.0229 1.2612 0.5230 2.4979 0.6236 0.6704 2.0071 0.7135 0.7492 0.6787 1.6614 1.0495 1.0289 1.1020 1.9948 0.9120 1.7451 2.7487 1.3525 1.5011 4.4773 1.4840 4.4451 3.0159 3.3412 13.5431 6.2725 9.5326 7.4646 6.0491 6.1330 6.1921 6.3451 6.4457 6.5912 6.8148 7.8828 8.0583 1.4755 3.5533 1.2508 0.0042 0.8836 0.4179 1.2470 145.5963 20.7729 0.3563 9.9685 1.1204 21.5912 11.9464 26.1427 54.0892 1.5854 1.5394 0.0470 26.5899 27.7275 55.1206 2.8470 58.3423 2.5361 12.0925 0.7257 1.8206 92.3652 1.8005 7.2540 63.7346 283.8782 13.8951 7.5930 49.6436 4.6539 21.3388 1.3420 115.5756 79.2574 51.2064 32.2608 331.6276 97.5777 40.4468 17.3038 10.6165 12.3690 8.8392 21.7763 18.5417 3.8699 7.5742 8.2468 12.3936 54.1090 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.36 0.00 0.00 -0.10 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 0.32 0.00 0.00 0.52 0.00 0.00 0.43 0.00 0.00 0.01 0.00 0.00 0.36 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 -0.31 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 0.00 -0.28 0.00 0.00 -0.41 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 0.22 -0.08 0.19 0.00 0.15 -0.10 0.00 -0.01 -0.17 0.00 -0.01 -0.15 0.00 0.06 -0.08 0.00 -0.10 -0.11 0.00 0.05 0.02 0.00 -0.12 -0.01 0.00 -0.05 0.06 0.00 0.05 -0.09 0.00 -0.05 0.08 0.00 0.08 0.30 0.00 0.14 -0.11 0.00 -0.15 -0.17 0.00 0.11 0.08 0.00 -0.20 0.02 0.00 -0.04 -0.16 0.00 -0.22 0.08 0.00 0.00 0.24 0.00 -0.02 0.49 0.00 0.30 0.30 0.00 0.00 0.00 0.17 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.12 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