Gaussian 09 GINC-KIMIK2028 CBGUSER 000233991 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.18879999999996 0 1 AuxInfo=1/0/N:12,11,13,9,10,8,14,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1904.inp" -scrdir="/scratch/" chk=000233991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R22 R23 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 4 6 7 14 5 6 5 8 9 7 10 11 15 12 16 13 17 12 18 19 14 20 21 1.7454 1.7967 1.4152 1.3935 1.4208 1.309 1.4231 1.3918 1.4051 1.4322 1.3761 1.3952 1.0886 1.3919 1.0896 1.439 1.0761 1.4092 1.0897 1.0903 1.3725 1.0738 1.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 7 5 1 1 5 3 3 4 1 1 3 2 2 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 2 2 13 1 2 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 13 13 13 14 14 14 6 14 6 5 8 8 4 9 9 3 7 7 6 10 10 11 15 15 12 16 16 13 17 17 12 18 18 11 19 19 14 20 20 13 21 21 89.5678 105.3047 111.1561 109.4734 129.1189 121.4077 114.9916 124.89 120.1183 114.811 117.0022 128.1868 113.4333 110.2209 136.3459 117.9093 121.1407 120.95 118.1325 119.9704 121.8971 106.653 127.1349 126.2121 121.1418 119.6757 119.1825 121.2904 119.6165 119.0932 106.9221 125.185 127.8929 110.8993 113.0528 136.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 4 4 14 14 7 7 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 2 2 6 6 4 4 15 15 5 5 16 16 7 7 17 17 8 8 18 18 10 10 20 20 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 4 4 6 6 7 7 14 14 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 5 8 3 7 6 10 13 21 4 9 1 7 3 9 3 9 11 15 11 15 12 16 12 16 2 10 2 10 13 17 13 17 12 18 12 18 11 19 11 19 14 20 14 20 9 19 9 19 2 21 2 21 0.0016 -179.9988 -0.0024 -180.0 -179.9979 -0.0041 -0.0139 -180.0 -0.0011 179.9988 0.0024 179.9997 -0.0007 179.9994 179.9996 -0.0003 -179.9996 0.0006 0.0 -179.9998 -179.9995 0.0 0.0004 179.9999 0.0131 -179.9783 -179.9841 0.0244 0.0194 179.9927 -179.989 -0.0157 0.0001 180.0 179.9999 -0.0001 -0.0003 179.9997 -179.9998 0.0003 -0.0273 179.9887 179.9991 0.0151 0.0001 -180.0 -179.9999 0.0001 0.0257 -179.9927 -179.9909 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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= 5253 NPrTT= 26879 LenC2= 4747 LenP2D= 16066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.89D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01419 0.01628 0.01663 0.01793 0.01820 0.01823 0.01838 0.01973 0.02013 0.02038 0.02074 0.02082 0.02091 0.02126 0.02148 0.02157 0.02176 0.02309 0.11663 0.16000 0.16000 0.16000 0.16001 0.16018 0.16057 0.19614 0.22009 0.22437 0.22617 0.24638 0.24989 0.25159 0.25757 0.26266 0.29147 0.30715 0.34786 0.34856 0.34861 0.34975 0.36505 0.36807 0.37453 0.37666 0.38574 0.41103 0.41294 0.42018 0.42547 0.43441 0.44521 0.45584 0.46462 0.47253 0.48474 0.51772 0.62242 RFO step: Lambda=-5.66798833D-06. 1 2 3 0.00119021 0.00000134 0.00000000 0.00000079 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.42270 3.52304 2.67629 2.65182 2.65479 2.50282 2.71565 2.66202 2.67678 2.72219 2.63317 2.67046 2.06808 2.66044 2.06715 2.72481 2.05507 2.68761 2.06989 2.06964 2.62274 2.05638 2.05329 1.51037 1.85811 1.95580 1.93043 2.23424 2.11851 2.01405 2.18089 2.08825 2.01412 2.09441 2.17466 2.04996 1.90883 2.32440 2.06193 2.11857 2.10269 2.07704 2.07849 2.12765 1.86870 2.18548 2.22901 2.11182 2.08185 2.08951 2.10882 2.08886 2.08551 1.86895 2.21127 2.20297 1.92020 2.01793 2.34506 -0.00003 3.14157 0.00002 -3.14158 3.14154 -0.00003 0.00027 -3.14153 -0.00002 -3.14159 -0.00001 -3.14159 0.00003 -3.14158 -3.14156 0.00001 3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00002 0.00000 -3.14158 0.00016 -3.14146 -3.14145 0.00012 -0.00021 3.14159 3.14141 0.00002 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00037 -3.14145 -3.14143 -0.00006 0.00000 3.14159 3.14159 -0.00001 -0.00040 3.14146 3.14142 0.00008 -0.00027 -0.00016 -0.00079 -0.00020 -0.00038 -0.00064 -0.00018 -0.00034 0.00016 0.00008 0.00029 0.00013 -0.00015 -0.00014 -0.00005 -0.00024 -0.00015 -0.00010 -0.00005 -0.00004 -0.00009 -0.00012 -0.00025 -0.00019 -0.00001 0.00007 0.00009 -0.00020 0.00011 -0.00011 0.00010 0.00001 0.00014 -0.00066 0.00052 0.00023 0.00008 -0.00031 -0.00006 0.00001 0.00005 -0.00013 0.00013 -0.00001 -0.00005 -0.00018 0.00023 -0.00002 0.00005 -0.00003 0.00007 -0.00005 -0.00002 -0.00021 0.00027 -0.00006 0.00019 -0.00017 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00075 0.00066 -0.00030 -0.00005 -0.00019 -0.00012 -0.00027 -0.00031 -0.00001 -0.00029 0.00002 -0.00001 -0.00006 -0.00013 0.00001 -0.00008 -0.00011 -0.00016 -0.00004 -0.00004 -0.00004 -0.00010 -0.00010 -0.00001 0.00037 0.00030 -0.00022 -0.00014 0.00036 0.00025 0.00004 -0.00029 -0.00031 0.00018 0.00013 0.00072 -0.00018 -0.00055 -0.00016 0.00010 0.00005 0.00010 -0.00009 -0.00001 -0.00002 -0.00057 0.00059 -0.00002 -0.00008 0.00010 0.00000 -0.00007 0.00007 0.00017 0.00040 -0.00057 -0.00034 0.00049 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 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 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00054 -0.00033 -0.00199 -0.00049 -0.00104 -0.00102 -0.00031 -0.00066 0.00044 0.00023 0.00077 0.00037 -0.00040 -0.00020 -0.00011 -0.00063 -0.00034 -0.00016 -0.00012 -0.00010 -0.00004 -0.00026 -0.00060 -0.00077 -0.00049 0.00006 0.00062 -0.00099 0.00037 -0.00047 0.00038 0.00009 0.00056 -0.00259 0.00203 0.00098 0.00047 -0.00146 -0.00026 0.00004 0.00022 -0.00052 0.00069 -0.00017 -0.00006 -0.00136 0.00142 -0.00008 0.00026 -0.00018 0.00039 -0.00029 -0.00009 -0.00088 0.00152 -0.00064 0.00095 -0.00094 -0.00001 0.00007 0.00004 -0.00006 -0.00006 0.00022 0.00010 -0.00075 -0.00016 0.00003 -0.00001 0.00002 0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00012 0.00004 -0.00013 0.00003 0.00056 0.00005 0.00041 -0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00101 -0.00039 -0.00048 0.00014 0.00000 0.00000 0.00001 0.00001 0.00109 0.00035 0.00048 -0.00027 0.00021 0.00032 -0.00229 -0.00054 -0.00123 -0.00114 -0.00058 -0.00096 0.00043 -0.00006 0.00079 0.00037 -0.00046 -0.00033 -0.00011 -0.00071 -0.00045 -0.00032 -0.00015 -0.00014 -0.00008 -0.00036 -0.00070 -0.00078 -0.00012 0.00036 0.00040 -0.00113 0.00073 -0.00022 0.00042 -0.00019 0.00025 -0.00241 0.00216 0.00171 0.00030 -0.00200 -0.00042 0.00015 0.00027 -0.00042 0.00060 -0.00019 -0.00007 -0.00193 0.00201 -0.00009 0.00018 -0.00008 0.00039 -0.00036 -0.00003 -0.00071 0.00192 -0.00121 0.00061 -0.00046 -0.00015 0.00006 0.00003 -0.00005 -0.00006 0.00021 0.00009 -0.00072 -0.00016 0.00003 -0.00001 0.00002 0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00012 0.00003 -0.00013 0.00003 0.00053 0.00004 0.00039 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00096 -0.00037 -0.00045 0.00013 0.00000 0.00000 0.00001 0.00001 0.00104 0.00033 0.00046 -0.00025 3.42290 3.52337 2.67400 2.65128 2.65356 2.50169 2.71507 2.66106 2.67721 2.72213 2.63396 2.67082 2.06762 2.66011 2.06704 2.72409 2.05462 2.68729 2.06974 2.06950 2.62266 2.05602 2.05260 1.50959 1.85799 1.95616 1.93083 2.23311 2.11925 2.01383 2.18131 2.08805 2.01437 2.09200 2.17682 2.05167 1.90912 2.32239 2.06151 2.11871 2.10297 2.07663 2.07909 2.12747 1.86862 2.18355 2.23102 2.11173 2.08203 2.08943 2.10921 2.08850 2.08548 1.86824 2.21318 2.20176 1.92081 2.01747 2.34491 0.00003 -3.14158 -0.00003 3.14155 -3.14143 0.00006 -0.00045 3.14150 0.00001 3.14159 0.00001 -3.14156 -0.00004 3.14157 3.14158 0.00000 -3.14157 0.00002 0.00000 3.14158 -3.14158 0.00002 0.00000 3.14159 0.00004 -3.14143 -3.14157 0.00014 0.00032 -3.14155 -3.14139 -0.00008 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00059 3.14137 3.14130 0.00007 0.00001 -3.14159 -3.14159 0.00000 0.00065 -3.14140 -3.14131 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000795 0.000169 0.004935 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.426394e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 4 6 7 14 5 6 5 8 9 7 10 11 15 12 16 13 17 12 18 19 14 20 21 1.8112 1.8643 1.4162 1.4033 1.4049 1.3244 1.4371 1.4087 1.4165 1.4405 1.3934 1.4131 1.0944 1.4078 1.0939 1.4419 1.0875 1.4222 1.0953 1.0952 1.3879 1.0882 1.0866 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 7 5 1 1 5 3 3 4 1 1 3 2 2 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 2 2 13 1 2 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 13 13 13 14 14 14 6 14 6 5 8 8 4 9 9 3 7 7 6 10 10 11 15 15 12 16 16 13 17 17 12 18 18 11 19 19 14 20 20 13 21 21 86.5378 106.4617 112.0591 110.6057 128.0123 121.382 115.3967 124.9556 119.6476 115.4007 120.0007 124.5986 117.4542 109.3676 133.1782 118.1397 121.3849 120.4754 119.0058 119.0886 121.9055 107.0685 125.2187 127.7129 120.9984 119.2814 119.7202 120.8264 119.683 119.4906 107.0829 126.6962 126.2209 110.0193 115.6187 134.362 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 4 4 14 14 7 7 6 6 5 5 1 1 8 8 1 1 5 5 3 3 4 4 1 1 3 3 2 2 6 6 4 4 15 15 5 5 16 16 7 7 17 17 8 8 18 18 10 10 20 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 4 4 6 6 7 7 14 14 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 5 8 3 7 6 10 13 21 4 9 1 7 3 9 3 9 11 15 11 15 12 16 12 16 2 10 2 10 13 17 13 17 12 18 12 18 11 19 11 19 14 20 14 20 9 19 9 19 2 21 2 -0.0017 -180.0014 0.0013 180.0007 -180.0029 -0.0017 0.0154 180.0036 -0.001 180.0004 -0.0005 -179.9998 0.002 180.0006 180.0017 0.0004 -180.0008 -0.0002 -0.0004 180.0001 -180.0015 -0.0009 0.0 180.0005 0.0091 -179.9925 -179.9916 0.0068 -0.0119 -180.0004 -180.0104 0.0011 0.0002 180.0005 -180.0004 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4.162358 6.997514 4.223940 2.420547 2.823555 4.807618 6.247930 1.413145 2.461062 7.285707 0.000000 4.606465 7.072936 3.756413 2.810072 2.433606 4.685568 6.082968 2.467764 1.407844 6.902491 1.422224 0.000000 5.033621 2.286687 4.496990 6.212507 5.826145 3.708434 2.280379 7.606123 6.990127 1.441905 8.508738 8.242445 0.000000 4.447363 1.403284 4.707215 5.925937 5.869030 3.609190 2.258598 7.250237 7.178601 2.276196 8.326009 8.294752 1.387894 0.000000 3.133009 6.177974 4.589913 2.188098 3.479461 4.551734 5.863634 1.094383 3.965792 7.146374 2.182509 3.459626 8.109992 7.579830 0.000000 4.844655 6.448358 2.760129 3.454342 2.170170 4.045464 5.180328 3.965185 1.093889 5.601596 3.462983 2.192371 7.033757 7.427764 5.059559 0.000000 4.828664 3.339126 3.090561 5.348355 4.489824 3.010638 2.207265 6.733587 5.353670 1.087494 7.312895 6.724142 2.275987 3.332744 7.493330 5.140479 0.000000 5.062585 7.989330 5.319117 3.414425 3.918827 5.867134 7.304675 2.170455 3.447431 8.370279 1.095340 2.183372 9.574456 9.340324 2.503941 4.364312 8.408234 0.000000 5.700728 8.106848 4.661805 3.905149 3.428042 5.691781 7.056595 3.452133 2.169927 7.778775 2.180776 1.095207 9.156589 9.292739 4.354004 2.528437 7.494393 2.504406 0.000000 6.119811 3.336278 5.412835 7.255457 6.780697 4.738868 3.334057 8.656230 7.871808 2.266828 9.513200 9.168975 1.088190 2.212526 9.185962 7.812016 2.757430 10.588748 10.041349 0.000000 5.057202 2.113847 5.695500 6.679320 6.780234 4.520036 3.261719 7.938065 8.129034 3.354906 9.099073 9.181687 2.283778 1.086555 8.145878 8.440834 4.395815 10.074536 10.207212 2.792444 0.000000 2.0484197 0.3370005 0.2893907 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 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 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= 5253 NPrTT= 26879 LenC2= 4732 LenP2D= 15965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -950.332105053536 -950.215268818915 0.116836234620 -950.491176852939 -0.275908034023 -950.526017164060 -0.034840311121 -950.570740968534 -0.044723804474 -950.575865751602 -0.005124783068 -950.576714715183 -0.000848963581 -950.576735074896 -0.000020359713 -950.576751406171 -0.000016331275 -950.576805038174 -0.000053632003 -950.576804789537 0.000000248637 -950.576805178908 -0.000000389371 -950.576805239284 -0.000000060375 -950.576805252691 -0.000000013407 -950.576805253033 -0.000000000342 -950.576805253066 -0.000000000034 -950.576805253083 -0.000000000017 -950.576805253049 0.000000000034 -950.576805253 18 9.475065363087e+02 -4.009548414666e+03 1.222927866048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20532614e-01 8.83044905e-02 -6.44568885e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014721874 0.042961321 -0.000038951 -0.001903600 -0.006665081 0.000022543 0.017503075 -0.015327676 0.000017757 0.002911774 -0.011783584 0.000009850 -0.013991101 -0.014302812 0.000014389 -0.004294012 -0.003084425 0.000000100 0.011591478 0.006476884 0.000014827 0.001759051 0.011577868 -0.000011734 -0.004197929 -0.007223584 0.000007671 -0.006869638 -0.002017356 -0.000052015 0.010741673 0.002219354 -0.000002147 0.011184161 -0.005288047 0.000005060 0.002732760 -0.006836928 0.000055403 -0.000622541 0.009110863 -0.000047520 0.000926516 0.003809652 -0.000003558 -0.000964932 -0.002441525 0.000001955 0.003773795 -0.007235520 0.000012667 0.003221190 0.002142533 -0.000001751 0.002837818 -0.001990370 0.000001921 -0.010024105 -0.002444671 0.000005673 -0.011593557 0.008343104 -0.000012138 0.042961321 0.008450760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.585019996082 -950.585140507225 -0.000120511144 -950.585107971741 0.000032535484 -950.585146793076 -0.000038821335 -950.585204564699 -0.000057771623 -950.585204129803 0.000000434896 -950.585204751766 -0.000000621963 -950.585204802688 -0.000000050922 -950.585204846701 -0.000000044013 -950.585204848188 -0.000000001487 -950.585204848347 -0.000000000159 -950.585204848356 -0.000000000010 -950.585204848372 -0.000000000016 -950.585204848 13 9.468534288492e+02 -3.982349875427e+03 1.209747812417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120802 -18.844736 -14.013871 -9.984317 -9.980694 -9.971174 -9.949226 -9.947433 -9.925263 -9.924610 -9.922298 -9.917007 -9.915218 -9.914355 -7.721721 -5.743548 -5.739597 -5.732778 -1.033122 -0.895097 -0.782497 -0.746615 -0.737445 -0.717361 -0.678749 -0.660250 -0.591519 -0.563269 -0.544744 -0.539122 -0.506588 -0.483026 -0.441687 -0.438385 -0.431759 -0.413777 -0.399101 -0.394005 -0.378479 -0.377000 -0.365980 -0.358254 -0.336253 -0.330616 -0.315640 -0.304983 -0.272452 -0.264289 -0.248709 -0.235213 -0.214431 -0.200066 -0.095285 -0.044006 -0.031291 -0.022026 -0.010039 0.030376 0.043823 0.075422 0.100014 0.107187 0.111197 0.113168 0.127124 0.131304 0.138324 0.140784 0.145890 0.181345 0.204101 0.209818 0.214497 0.229179 0.251382 0.255579 0.257073 0.270637 0.274915 0.286169 0.298700 0.317420 0.324529 0.328194 0.329148 0.338221 0.339341 0.344111 0.354033 0.362446 0.364311 0.375372 0.376919 0.385221 0.392802 0.399655 0.402290 0.404144 0.415737 0.428987 0.442419 0.454739 0.475147 0.490283 0.507286 0.522073 0.539016 0.578319 0.579544 0.593849 0.598133 0.601626 0.607609 0.615781 0.617420 0.644537 0.673172 0.706362 0.729030 0.736989 0.748480 0.805078 0.844501 0.872157 0.892734 0.905499 0.929594 0.935772 0.963854 0.985015 0.994455 1.017627 1.071491 1.099097 1.129628 1.135943 1.151996 1.191858 1.218345 1.272172 1.357602 1.449056 1.474409 1.721200 5.088331 5.122624 5.231407 7.495836 22.276711 22.369952 22.422591 22.526938 22.551628 22.561605 22.636343 22.650300 22.658529 22.708981 22.764409 31.544925 41.495861 191.766683 121.095858 29.115799 22.045670 15.954048 15.954388 15.956658 15.954182 15.953200 15.955645 15.954726 15.955359 15.956382 15.954668 15.956348 18.393029 17.455367 17.460220 17.471562 2.489304 1.848671 1.583460 1.800218 2.021175 1.758198 1.759851 1.878172 1.674117 1.616614 1.587584 1.658211 1.540753 1.372035 1.381896 1.508626 1.658334 1.444192 1.338284 1.472122 1.367654 1.203428 1.574289 1.709399 2.143047 1.484270 1.148979 1.741892 1.444798 1.584950 1.195880 1.965749 1.540605 1.386849 1.755384 1.471792 1.692252 2.127398 1.624467 2.452351 1.826548 2.288079 1.830092 1.271966 1.567089 1.261971 1.269946 1.423544 1.311985 1.613099 1.254804 1.442388 1.358921 1.156679 1.421599 1.240822 1.340502 1.370938 1.263886 1.274854 1.775520 1.800253 1.317605 1.818908 1.672849 1.339663 1.399217 1.693073 1.623939 1.372417 1.786937 2.316808 1.890797 1.482921 1.952686 1.668486 2.032282 1.534939 1.890375 1.574296 2.529818 2.476348 2.444799 1.992250 1.526672 2.480004 1.587186 2.941190 1.943031 2.243622 2.457340 2.246068 2.174033 2.666993 2.409163 2.134286 2.963939 2.580120 2.439234 2.700598 2.410353 2.682229 2.458557 2.572550 2.670886 2.825904 2.762761 2.915040 2.870625 2.841611 2.801069 3.034347 2.889459 2.798425 3.019828 2.791420 2.703835 3.010097 2.729095 2.632385 2.910991 2.662985 2.796573 2.982830 4.055725 5.370898 13.838228 13.886687 13.864202 29.823895 57.408001 57.407096 57.405158 57.410032 57.405114 57.404348 57.394481 57.392491 57.395559 57.386981 57.382040 80.067011 105.844141 495.359059 9.468534288492D+02 PT490.600S 2017-12-18T22:35:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N C C C C C C C C C C C H H H H H H H 0.336810 -0.241425 0.004520 -0.362138 0.295010 -0.426021 0.468621 -0.269315 -0.355446 -0.371079 -0.238778 -0.213943 -0.263359 -0.169753 0.249730 0.264039 0.285174 0.233823 0.234381 0.267015 0.272135 0.00000 -9.97117 -9.94923 -9.94743 -9.92526 -9.92461 -9.92230 -9.91701 -9.91522 -9.91436 -7.72172 -5.74355 -5.73960 -5.73278 -1.03312 -0.89510 -0.78250 -0.74662 -0.73744 -0.71736 -0.67875 -0.66025 -0.59152 -0.56327 -0.54474 -0.53912 -0.50659 -0.48303 -0.44169 -0.43839 -0.43176 -0.41378 -0.39910 -0.39401 -0.37848 -0.37700 -0.36598 -0.35825 -0.33625 -0.33062 -0.31564 -0.30498 -0.27245 -0.26429 -0.24871 -0.23521 -0.21443 -0.20007 -0.09528 -0.04401 -0.03129 -0.02203 -0.01004 0.03038 0.04382 0.07542 0.10001 0.10719 0.11120 0.11317 0.12712 0.13130 0.13832 0.14078 0.14589 0.18135 0.20410 0.20982 0.21450 0.22918 0.25138 0.25558 0.25707 0.27064 0.27491 0.28617 0.29870 0.31742 0.32453 0.32819 0.32915 0.33822 0.33934 0.34411 0.35403 0.36245 0.36431 0.37537 0.37692 0.38522 0.39280 0.39965 0.40229 0.40414 0.41574 0.42899 0.44242 0.45474 0.47515 0.49028 0.50729 0.52207 0.53902 0.57832 0.57954 0.59385 0.59813 0.60163 0.60761 0.61578 0.61742 0.64454 0.67317 0.70636 0.72903 0.73699 0.74848 0.80508 0.84450 0.87216 0.89273 0.90550 0.92959 0.93577 0.96385 0.98502 0.99446 1.01763 1.07149 1.09910 1.12963 1.13594 1.15200 1.19186 1.21835 1.27217 1.35760 1.44906 1.47441 1.72120 5.08833 5.12262 5.23141 7.49584 22.27671 22.36995 22.42259 22.52694 22.55163 22.56160 22.63634 22.65030 22.65853 22.70898 22.76441 31.54492 41.49586 191.76668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12080 -18.84474 -14.01387 -9.98432 -9.98069 -9.97117 -9.94923 -9.94743 -9.92526 -9.92461 -9.92230 -9.91701 -9.91522 -9.91436 -7.72172 -5.74355 -5.73960 -5.73278 -1.03312 -0.89510 -0.78250 -0.74662 -0.73744 -0.71736 -0.67875 -0.66025 -0.59152 -0.56327 -0.54474 -0.53912 -0.50659 -0.48303 -0.44169 -0.43839 -0.43176 -0.41378 -0.39910 -0.39401 -0.37848 -0.37700 -0.36598 -0.35825 -0.33625 -0.33062 -0.31564 -0.30498 -0.27245 -0.26429 -0.24871 -0.23521 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74109 1.22726 0.97909 1.00591 1.09237 0.87143 1.79052 1.79639 1.80740 0.21161 0.21067 0.20948 0.60343 0.67919 0.81283 0.30911 0.50503 0.86655 1.13240 0.85926 0.95880 0.89433 1.02271 1.17458 1.21947 0.19088 0.33101 0.45342 1.15975 0.83030 0.88544 0.75230 0.93292 1.10571 0.88580 -0.04231 0.22845 0.28234 1.17441 0.81385 0.74338 0.67143 0.88325 0.88693 0.81761 0.03668 0.04137 0.28375 1.17438 0.81396 0.76933 0.32980 0.87184 0.89816 0.81812 -0.06030 -0.15490 0.20817 1.17449 0.81388 0.75621 0.66452 0.92092 0.81655 0.81041 -0.04833 0.19148 0.26417 1.17438 0.81390 0.76907 0.35409 0.88797 0.78284 0.88171 -0.20397 -0.10386 0.20802 1.17436 0.81411 0.75062 0.54604 0.89599 0.94770 0.77525 -0.01659 0.15878 0.22920 1.17438 0.81407 0.75346 0.54974 0.91021 0.94544 0.75940 0.01733 0.19090 0.23441 1.17435 0.81416 0.75443 0.53187 0.88540 0.95277 0.78747 0.04233 0.17615 0.23765 1.17442 0.81417 0.75616 0.52934 0.93172 0.91078 0.75702 0.13048 -0.01341 0.24734 1.17441 0.81417 0.75578 0.51814 0.92943 0.91644 0.75956 0.08155 0.01287 0.25123 1.17437 0.81423 0.75550 0.48483 0.92829 0.90082 0.79801 0.11810 0.01647 0.26245 1.17448 0.81415 0.77660 0.46041 0.74381 0.95271 0.83684 0.06192 0.10410 0.23489 0.51389 0.24030 0.51240 0.22869 0.50774 0.21198 0.51504 0.25414 0.51515 0.25312 0.50953 0.23130 0.50907 0.22514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N C C C C C C C C C C C H H H H H H H 0.280653 -0.236858 -0.020700 -0.352650 0.331432 -0.364307 0.435854 -0.275473 -0.349328 -0.356558 -0.238020 -0.213583 -0.253082 -0.159910 0.245813 0.258907 0.280286 0.230828 0.231731 0.259169 0.265795 0.00000 -2.62203703e-01 -3.67858103e-02 9.33633530e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6665 -0.0935 0.0002 0.6730 -61.3964 -82.3128 -93.1455 2.0424 -0.0010 -0.0114 17.5552 -3.3613 -14.1939 2.0424 -0.0010 -0.0114 -43.8054 -35.5677 0.1866 2.8912 -9.2975 0.0447 -5.2680 -9.2420 0.0653 -0.0027 -3280.3919 -691.5917 -104.1371 -38.6178 0.0134 -5.9838 0.2488 -0.0373 0.3654 -676.7978 -780.9238 -153.0053 -0.1231 -0.0412 -11.7586 0 -950.5852048 4.261E-9 3.336E-4 13.051846,-2.4990128,-10.5528332,1.5184375,-0.0007321,-0.0084674 C01 [X(C11H7N1O1S1)] -0.2622037 -0.0367858 0.0000934 @ -0.000019027 -0.000027762 -0.000002021 0.000151226 -0.000618824 -0.000017309 0.000056125 0.000824076 0.000000830 0.000007257 -0.000165282 0.000001736 -0.000353633 0.000107231 -0.000002333 0.000731691 -0.001202943 -0.000000034 -0.000421479 0.001607312 -0.000011651 -0.000429530 0.000231266 0.000000872 0.000179136 -0.000218424 0.000000039 -0.000454986 -0.000338457 0.000032086 0.000145092 -0.000148676 -0.000000005 -0.000138577 0.000122443 0.000000071 0.000051817 -0.000254179 -0.000038385 0.000141328 -0.000039513 0.000036688 -0.000035858 -0.000143187 -0.000000054 0.000072771 0.000035317 0.000000020 0.000152791 0.000199602 0.000001951 -0.000032783 -0.000052743 -0.000000216 -0.000044314 0.000014483 0.000000018 0.000019922 0.000199632 -0.000005222 0.000221032 -0.000131373 0.000002920 194.18879999999996 AuxInfo=1/0/N:12,11,13,9,10,8,14,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233991 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:12,11,13,9,10,8,14,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2266.inp" -scrdir="/scratch/" chk=000233991-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 000233991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.001608 0.000334 0.007474 0.002683 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.530933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.1634317039 162 376 162 52 52 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 0 194.18879999999996 AuxInfo=1/0/N:12,11,13,9,10,8,14,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046719 0.000000 2.710734 3.688505 0.000000 1.811212 4.581675 2.402182 0.000000 2.679121 4.685224 1.404854 1.437063 0.000000 1.864315 2.441712 1.324437 2.519588 2.263918 0.000000 2.869915 1.416232 2.448656 3.932212 3.649384 1.440521 0.000000 2.899544 5.875501 3.714781 1.408681 2.481505 3.925632 5.326607 0.000000 4.033034 6.055846 2.502064 2.466872 1.416490 3.615175 4.926534 2.871449 0.000000 4.240721 2.292636 3.146911 5.105034 4.523280 2.600709 1.393414 6.513713 5.608849 0.000000 4.162359 6.997514 4.223940 2.420548 2.823556 4.807619 6.247930 1.413145 2.461063 7.285707 0.000000 4.606465 7.072935 3.756413 2.810072 2.433605 4.685568 6.082968 2.467764 1.407844 6.902490 1.422225 0.000000 5.033621 2.286686 4.496990 6.212506 5.826144 3.708434 2.280379 7.606123 6.990126 1.441905 8.508738 8.242444 0.000000 4.447364 1.403285 4.707216 5.925936 5.869030 3.609190 2.258598 7.250237 7.178601 2.276196 8.326009 8.294751 1.387894 0.000000 3.133009 6.177973 4.589912 2.188097 3.479461 4.551734 5.863633 1.094383 3.965792 7.146373 2.182509 3.459627 8.109991 7.579830 0.000000 4.844655 6.448357 2.760129 3.454342 2.170170 4.045463 5.180328 3.965185 1.093889 5.601596 3.462983 2.192370 7.033756 7.427764 5.059559 0.000000 4.828665 3.339126 3.090562 5.348355 4.489824 3.010637 2.207266 6.733588 5.353670 1.087494 7.312896 6.724142 2.275986 3.332743 7.493330 5.140479 0.000000 5.062585 7.989330 5.319117 3.414426 3.918828 5.867134 7.304675 2.170455 3.447432 8.370279 1.095340 2.183373 9.574456 9.340324 2.503941 4.364312 8.408235 0.000000 5.700728 8.106847 4.661805 3.905150 3.428043 5.691781 7.056595 3.452133 2.169927 7.778775 2.180776 1.095207 9.156589 9.292739 4.354004 2.528437 7.494393 2.504406 0.000000 6.119811 3.336278 5.412835 7.255457 6.780697 4.738868 3.334057 8.656230 7.871808 2.266828 9.513200 9.168974 1.088190 2.212526 9.185961 7.812016 2.757429 10.588748 10.041349 0.000000 5.057202 2.113847 5.695500 6.679319 6.780234 4.520036 3.261719 7.938065 8.129034 3.354906 9.099074 9.181686 2.283778 1.086555 8.145878 8.440834 4.395815 10.074536 10.207212 2.792443 0.000000 C11H7NOS 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 0 194.18879999999996 AuxInfo=1/0/N:12,11,13,9,10,8,14,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:21SON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s3s4;s1s3;s2s6;s4;s5;s7;s8;s9s11;s10;s2s13;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0484193 0.3370005 0.2893907 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= 5253 NPrTT= 26879 LenC2= 4732 LenP2D= 15965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -950.344650472233 -950.159186283364 0.185464188869 -950.487571436871 -0.328385153507 -950.528877008507 -0.041305571636 -950.577843796994 -0.048966788487 -950.583881262840 -0.006037465846 -950.585113125801 -0.001231862961 -950.585134662702 -0.000021536901 -950.585159290685 -0.000024627983 -950.585204883825 -0.000045593139 -950.585204618624 0.000000265201 -950.585205057884 -0.000000439260 -950.585205095651 -0.000000037767 -950.585205146601 -0.000000050950 -950.585205148266 -0.000000001665 -950.585205148353 -0.000000000087 -950.585205148378 -0.000000000025 -950.585205148366 0.000000000012 -950.585205148 18 9.468534229811e+02 -3.982349850951e+03 1.209747791117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 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= 8.67D-15 1.52D-09 XBig12= 1.00D+03 2.80D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.67D-15 1.52D-09 XBig12= 1.50D+02 3.02D+00. 63 vectors produced by pass 2 Test12= 8.67D-15 1.52D-09 XBig12= 1.23D+00 1.30D-01. 63 vectors produced by pass 3 Test12= 8.67D-15 1.52D-09 XBig12= 1.34D-03 3.58D-03. 57 vectors produced by pass 4 Test12= 8.67D-15 1.52D-09 XBig12= 4.12D-07 5.76D-05. 15 vectors produced by pass 5 Test12= 8.67D-15 1.52D-09 XBig12= 3.89D-11 8.31D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.52D-09 XBig12= 3.35D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.455 0.804 140.885 0.001 -0.001 53.958 576.095 17.060 353.403 -0.002 -0.004 79.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818S 2017-12-18T22:39:29.000+01:00 -88.12080 -18.84474 -14.01387 -9.98432 -9.98069 -9.97117 -9.94923 -9.94743 -9.92526 -9.92461 -9.92230 -9.91701 -9.91522 -9.91436 -7.72172 -5.74355 -5.73960 -5.73278 -1.03312 -0.89510 -0.78250 -0.74662 -0.73744 -0.71736 -0.67875 -0.66025 -0.59152 -0.56327 -0.54474 -0.53912 -0.50659 -0.48303 -0.44169 -0.43839 -0.43176 -0.41378 -0.39910 -0.39401 -0.37848 -0.37700 -0.36598 -0.35825 -0.33625 -0.33062 -0.31564 -0.30498 -0.27245 -0.26429 -0.24871 -0.23521 -0.21443 -0.20007 -0.09529 -0.04401 -0.03129 -0.02203 -0.01004 0.03038 0.04382 0.07542 0.10001 0.10719 0.11120 0.11317 0.12712 0.13130 0.13832 0.14078 0.14589 0.18134 0.20410 0.20982 0.21450 0.22918 0.25138 0.25558 0.25707 0.27063 0.27491 0.28617 0.29870 0.31742 0.32453 0.32820 0.32915 0.33822 0.33934 0.34411 0.35403 0.36245 0.36431 0.37537 0.37692 0.38522 0.39280 0.39965 0.40229 0.40414 0.41574 0.42899 0.44242 0.45474 0.47515 0.49028 0.50729 0.52207 0.53902 0.57832 0.57955 0.59385 0.59813 0.60163 0.60761 0.61578 0.61742 0.64454 0.67317 0.70636 0.72903 0.73699 0.74848 0.80508 0.84450 0.87216 0.89273 0.90550 0.92959 0.93577 0.96385 0.98501 0.99446 1.01763 1.07149 1.09910 1.12963 1.13594 1.15200 1.19186 1.21835 1.27217 1.35760 1.44906 1.47441 1.72120 5.08833 5.12262 5.23141 7.49583 22.27671 22.36995 22.42259 22.52694 22.55163 22.56160 22.63634 22.65030 22.65853 22.70898 22.76441 31.54492 41.49586 191.76668 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 S O N C C C C C C C C C C C H H H H H H H 0.280653 -0.236856 -0.020696 -0.352634 0.331419 -0.364314 0.435859 -0.275474 -0.349330 -0.356563 -0.238022 -0.213582 -0.253079 -0.159911 0.245814 0.258908 0.280288 0.230828 0.231731 0.259167 0.265795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N C C C C C C C C C C C 0.280653 -0.236856 -0.020696 -0.352634 0.331419 -0.364314 0.435859 -0.029660 -0.090422 -0.076276 -0.007193 0.018148 0.006088 0.105884 0.00000 -2.62450421e-01 3.50423909e-02 -6.45380751e-05 2.88455098e+02 8.03720797e-01 1.40884698e+02 8.83574517e-04 -1.36355278e-03 5.39584380e+01 0.0021 0.0021 0.0025 6.6564 7.0725 10.0690 59.7645 67.8304 95.2997 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 59.7506 67.8191 95.2997 180.2024 196.7783 289.7278 301.0406 322.6404 399.7513 437.1973 487.6091 526.0086 574.8535 582.4153 591.4277 637.0667 657.5689 679.3345 733.6380 736.7449 766.2391 809.7376 828.9609 855.2280 863.7481 871.9003 891.0465 932.6994 947.3639 985.0133 1008.0100 1015.8992 1041.4475 1053.2850 1116.9624 1134.6543 1168.3310 1187.7555 1216.9039 1256.2846 1288.8083 1363.2574 1374.7642 1430.6336 1442.0068 1453.9964 1499.9273 1562.0461 1587.1093 1623.1648 3135.6132 3149.4140 3163.5152 3174.9538 3224.4224 3244.4905 3268.3051 4.9712 5.8102 5.7499 5.7314 5.6695 8.2561 5.8001 6.2623 10.2265 3.1636 8.9278 5.1387 8.5798 3.5410 4.5019 9.5355 5.0567 7.2172 2.4951 1.2687 1.5852 7.1778 1.3177 7.1120 1.3905 6.2625 1.3776 4.1841 1.3804 1.3189 1.6775 2.1265 4.1734 3.2339 1.5749 1.5898 1.2162 2.8263 1.7274 1.8953 2.7372 2.6258 4.4434 2.9633 2.7604 6.0449 5.8115 6.1678 7.1599 8.9186 1.0856 1.0904 1.0957 1.0997 1.0917 1.0996 1.1083 0.0105 0.0157 0.0308 0.1097 0.1293 0.4083 0.3097 0.3841 0.9628 0.3563 1.2507 0.8377 1.6705 0.7077 0.9278 2.2801 1.2883 1.9624 0.7912 0.4057 0.5484 2.7729 0.5335 3.0648 0.6112 2.8050 0.6444 2.1445 0.7300 0.7540 1.0042 1.2931 2.6670 2.1138 1.1576 1.2059 0.9781 2.3492 1.5072 1.7624 2.6787 2.8752 4.9479 3.5734 3.3819 7.5294 7.7034 8.8668 10.6260 13.8444 6.2889 6.3720 6.4609 6.5312 6.6872 6.8198 6.9753 0.9668 3.7403 2.0989 1.7578 0.4227 0.2958 2.2899 0.4701 0.1681 10.3964 0.4178 0.0016 1.8636 7.6235 1.6424 28.1646 0.5011 1.6799 10.3303 104.5519 74.4709 17.9929 28.0721 48.3542 1.3489 1.1000 0.6512 6.6866 2.9077 0.0475 32.3330 11.0597 7.7044 24.5055 7.2715 3.1678 0.8405 11.0750 11.1156 11.2824 15.4065 3.6615 14.2673 14.7138 9.4089 0.6262 63.2437 7.9557 8.1742 38.7992 1.6579 8.3766 18.1670 22.0290 5.4732 0.6152 0.0504 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.04 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