Gaussian 09 GINC-KIMIK2022 CBGUSER 000199183 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10789999999997 0 1 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17686.inp" -scrdir="/scratch/" chk=000199183.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 000199183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 14 14 14 9 14 5 13 13 5 6 12 7 8 10 15 11 16 10 11 17 18 13 19 20 21 22 1.3657 1.452 1.3398 1.5287 1.1908 1.3201 1.4436 1.3858 1.4149 1.4075 1.3833 1.0938 1.3935 1.0964 1.4165 1.4034 1.0906 1.0872 1.419 1.0713 1.0938 1.0938 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 2 4 4 7 6 6 10 6 6 11 1 1 10 7 7 9 8 8 9 4 4 13 2 2 3 1 1 1 20 20 21 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 13 6 12 12 4 7 8 8 10 15 15 11 16 16 10 11 11 9 17 17 9 18 18 13 19 19 3 12 12 20 21 22 21 22 22 118.2616 109.0108 121.807 112.4566 125.7365 108.8534 119.5032 119.9443 120.5525 119.8095 120.345 119.8455 119.9904 120.5019 119.5077 112.7068 125.853 121.4402 119.1975 121.6185 119.1839 119.0098 119.5226 121.4676 108.2556 126.3824 125.3621 114.5313 101.4237 144.045 110.318 110.3181 101.5014 112.2747 110.9649 110.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 13 5 5 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 1 1 11 11 1 1 10 10 4 4 19 19 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 9 9 14 14 14 5 13 13 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 10 11 20 21 22 4 3 12 2 2 7 8 7 8 13 19 13 19 10 15 10 15 11 16 11 16 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 2 3 2 3 179.9997 -0.0006 62.3098 -62.3091 -179.9997 -0.0009 -179.9985 0.0051 -179.9963 -0.004 179.9881 -0.0122 -0.0031 179.9966 0.0075 -179.9967 179.9995 -0.0047 179.9997 -0.001 0.0001 179.9993 -179.9999 0.0005 -0.0003 -179.9998 0.0002 179.9994 -179.999 0.0001 0.0001 -179.9993 179.9997 0.0002 179.9994 0.0002 -0.0004 -179.9996 -179.9995 -0.0001 0.0002 179.9996 -0.0072 179.9985 179.9969 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4515 LenP2D= 15688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01004 0.01115 0.01183 0.01557 0.01667 0.01698 0.01858 0.01934 0.01981 0.02044 0.02059 0.02073 0.02090 0.02101 0.02121 0.02145 0.02169 0.09733 0.09982 0.10615 0.15827 0.16000 0.16000 0.16000 0.16007 0.16036 0.16222 0.16668 0.22017 0.22966 0.23701 0.24033 0.24574 0.25000 0.25010 0.25688 0.27689 0.33776 0.33904 0.34128 0.34376 0.34388 0.34726 0.35024 0.35758 0.36778 0.38536 0.38986 0.40190 0.41388 0.41706 0.43772 0.45213 0.45617 0.47764 0.49235 0.52674 0.55195 0.58706 1.08160 RFO step: Lambda=-2.23573574D-05. 1 2 3 0.00195346 0.00000415 0.00000000 0.00000379 0.00000112 0.00000112 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 2.63542 2.77623 2.65508 2.97885 2.33869 2.59878 2.72802 2.59722 2.67702 2.67073 2.65080 2.06605 2.65828 2.06504 2.68023 2.68315 2.06622 2.06567 2.68558 2.04365 2.09092 2.09092 2.07693 2.05839 1.91855 2.05052 2.00385 2.22881 1.82463 2.10069 2.08324 2.09926 2.09012 2.12038 2.07268 2.09511 2.08707 2.10100 2.01331 2.17813 2.09174 2.09881 2.11262 2.07175 2.09132 2.07610 2.11576 1.92285 2.15544 2.20490 2.09948 1.75490 2.42881 1.93912 1.93912 1.83218 1.91831 1.91673 1.91673 -3.14159 0.00000 1.07076 -1.07075 -3.14159 0.00002 -3.14158 -0.00003 3.14158 0.00000 3.14138 -0.00021 -0.00023 3.14137 -0.00002 3.14154 3.14159 -0.00004 3.14159 -0.00002 -0.00001 3.14156 3.14159 -0.00001 0.00000 3.14159 0.00001 3.14159 -3.14157 0.00002 0.00001 -3.14159 -3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 -0.00001 3.14159 0.00003 3.14156 -3.14153 0.00001 -0.00043 -0.00002 0.00078 -0.00228 -0.00063 0.00006 -0.00001 -0.00008 0.00020 -0.00005 0.00008 0.00002 0.00027 0.00002 0.00031 -0.00005 -0.00001 0.00009 0.00120 0.00011 0.00005 0.00005 0.00000 -0.00021 0.00008 0.00033 -0.00022 -0.00010 0.00008 -0.00002 0.00002 0.00000 0.00004 -0.00014 0.00010 0.00001 0.00000 0.00000 0.00018 -0.00022 0.00004 -0.00009 0.00009 0.00000 -0.00001 0.00009 -0.00009 -0.00041 0.00037 0.00003 -0.00012 0.00047 -0.00035 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 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 0.00000 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 0.00058 0.00000 0.00601 -0.00914 -0.00154 0.00357 0.00008 -0.00280 -0.00039 0.00036 0.00042 -0.00009 -0.00064 -0.00002 -0.00051 -0.00076 -0.00044 -0.00045 0.00047 -0.00050 -0.00081 -0.00081 0.00012 0.00234 0.00132 -0.00076 -0.00131 0.00207 -0.00247 0.00025 0.00062 -0.00087 0.00032 0.00016 -0.00048 0.00074 -0.00054 -0.00020 -0.00040 0.00011 0.00028 -0.00019 -0.00055 0.00074 -0.00027 0.00029 -0.00003 0.00144 0.00069 -0.00213 0.00011 0.00101 -0.00112 -0.00005 -0.00005 0.00126 -0.00038 -0.00037 -0.00037 0.00000 0.00000 -0.00028 0.00027 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00003 -0.00121 -0.00065 0.00251 -0.00993 -0.00006 0.00089 -0.00085 -0.00065 0.00045 -0.00026 -0.00008 0.00022 0.00043 0.00019 0.00065 0.00022 0.00014 0.00042 0.00306 0.00068 0.00045 0.00045 -0.00010 -0.00258 0.00094 0.00013 0.00090 -0.00104 -0.00157 -0.00053 -0.00021 0.00074 -0.00003 -0.00070 0.00073 -0.00059 0.00030 0.00028 0.00063 -0.00117 0.00054 -0.00062 0.00049 0.00013 -0.00004 0.00051 -0.00047 -0.00316 0.00257 0.00059 0.00025 0.00289 -0.00314 0.00024 0.00024 -0.00151 0.00070 0.00012 0.00012 0.00000 0.00000 0.00061 -0.00062 0.00000 -0.00009 -0.00006 0.00015 0.00006 -0.00002 -0.00011 -0.00010 -0.00002 -0.00002 0.00013 0.00009 0.00004 0.00001 0.00000 0.00000 -0.00001 -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 -0.00016 0.00013 -0.00012 0.00016 -0.00063 -0.00065 0.00852 -0.01907 -0.00160 0.00446 -0.00077 -0.00345 0.00006 0.00010 0.00034 0.00013 -0.00021 0.00017 0.00014 -0.00053 -0.00031 -0.00003 0.00353 0.00018 -0.00037 -0.00037 0.00002 -0.00024 0.00226 -0.00063 -0.00040 0.00103 -0.00404 -0.00028 0.00041 -0.00013 0.00029 -0.00054 0.00025 0.00015 -0.00023 0.00008 0.00024 -0.00106 0.00082 -0.00082 -0.00006 0.00087 -0.00031 0.00081 -0.00050 -0.00171 0.00325 -0.00154 0.00036 0.00390 -0.00425 0.00019 0.00019 -0.00024 0.00032 -0.00024 -0.00025 0.00001 0.00000 0.00034 -0.00034 0.00000 -0.00007 -0.00005 0.00012 0.00004 -0.00001 -0.00013 -0.00012 -0.00006 -0.00006 0.00009 0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00010 -0.00009 0.00013 2.63479 2.77558 2.66360 2.95978 2.33710 2.60324 2.72725 2.59377 2.67708 2.67083 2.65114 2.06619 2.65807 2.06521 2.68037 2.68262 2.06592 2.06564 2.68911 2.04383 2.09055 2.09055 2.07694 2.05815 1.92081 2.04989 2.00344 2.22985 1.82059 2.10041 2.08365 2.09912 2.09041 2.11984 2.07293 2.09526 2.08684 2.10109 2.01355 2.17707 2.09257 2.09800 2.11256 2.07263 2.09101 2.07691 2.11526 1.92114 2.15869 2.20335 2.09983 1.75880 2.42456 1.93930 1.93930 1.83193 1.91863 1.91648 1.91648 -3.14158 0.00001 1.07109 -1.07109 -3.14159 -0.00005 3.14156 0.00009 -3.14156 -0.00001 3.14125 -0.00033 -0.00029 3.14131 0.00008 -3.14159 -3.14157 -0.00004 3.14159 -0.00003 -0.00001 3.14155 3.14159 -0.00001 0.00000 3.14159 0.00001 3.14159 -3.14156 0.00002 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 -0.00001 3.14159 -0.00009 -3.14153 3.14157 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002276 0.000295 0.008996 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.086810e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 14 14 14 9 14 5 13 13 5 6 12 7 8 10 15 11 16 10 11 17 18 13 19 20 21 22 1.3946 1.4691 1.405 1.5763 1.2376 1.3752 1.4436 1.3744 1.4166 1.4133 1.4027 1.0933 1.4067 1.0928 1.4183 1.4199 1.0934 1.0931 1.4211 1.0815 1.1065 1.1065 1.0991 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0023|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 5 5 5 6 2 4 4 7 6 6 10 6 6 11 1 1 10 7 7 9 8 8 9 4 4 13 2 2 3 1 1 1 20 20 21 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 13 6 12 12 4 7 8 8 10 15 15 11 16 16 10 11 11 9 17 17 9 18 18 13 19 19 3 12 12 20 21 22 21 22 22 117.937 109.925 117.4864 114.812 127.7016 104.5436 120.3607 119.3608 120.2786 119.7552 121.4889 118.7559 120.0411 119.5802 120.3787 115.3541 124.7978 119.8481 120.2532 121.0441 118.7027 119.8239 118.9519 121.2242 110.1712 123.4976 126.3312 120.2912 100.5482 139.1606 111.1033 111.1033 104.9761 109.9109 109.8203 109.8203 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 14 14 9 9 9 13 5 5 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 1 1 11 11 1 1 10 10 4 4 19 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 9 9 14 14 14 5 13 13 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 10 11 20 21 22 4 3 12 2 2 7 8 7 8 13 19 13 19 10 15 10 15 11 16 11 16 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 2 3 2 -179.9997 0.0002 61.35 -61.3492 -179.9996 0.0012 180.0008 -0.0018 -180.0008 -0.0002 179.9878 -0.012 -0.013 179.9873 -0.0011 -180.0032 -180.0003 -0.0024 179.9998 -0.0014 -0.0004 179.9984 179.9998 -0.0003 0.0001 179.9999 0.0003 179.9998 -179.9985 0.001 0.0003 -179.9999 -179.9995 0.0003 180.0 0.0005 0.0001 -179.9994 179.9997 -0.0001 -0.0004 179.9998 0.0017 -180.0018 180.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.643156 0.000000 8.916003 2.294864 0.000000 5.579887 2.163547 3.463606 0.000000 6.404318 1.339823 3.401767 1.320113 0.000000 4.137158 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4.799094 3.426299 3.924777 2.159257 2.195456 3.454859 1.093106 5.908008 6.883635 2.597832 5.017998 2.488514 4.350117 0.000000 6.473682 3.374225 2.998785 2.167745 3.334218 2.864185 2.796607 4.252570 5.213628 4.153752 5.250660 1.081455 2.238368 7.664786 2.137112 4.751141 4.628074 6.277851 0.000000 2.133802 8.330000 10.039014 6.539897 6.947440 5.182802 5.130751 4.228024 2.778272 4.096302 2.883772 7.679376 8.815840 1.106465 6.122030 4.763498 4.521538 2.394458 7.813582 0.000000 2.133802 8.330023 10.038956 6.539886 6.947492 5.182792 5.130749 4.228009 2.778267 4.096302 2.883759 7.679311 8.815801 1.106465 6.122037 4.763478 4.521547 2.394440 7.813459 1.811739 0.000000 2.049571 9.491962 11.000763 7.534375 8.131408 6.101824 5.712355 5.365646 3.324579 4.426133 3.965890 8.547746 9.798342 1.099062 6.579822 6.062697 4.482048 3.691878 8.507023 1.804681 1.804681 0.000000 2.8033121 0.2838186 0.2581610 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 26424 LenC2= 4507 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.26D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.697128716984 -681.213018071464 0.484110645519 -681.737233898748 -0.524215827284 -681.963230981888 -0.225997083140 -681.959521267638 0.003709714250 -681.964405781032 -0.004884513394 -681.978007809351 -0.013602028320 -681.978896512788 -0.000888703437 -681.978920598666 -0.000024085878 -681.978931651102 -0.000011052436 -681.978930262686 0.000001388416 -681.978929784622 0.000000478064 -681.978930408826 -0.000000624204 -681.978930413801 -0.000000004975 -681.978930516452 -0.000000102651 -681.978930519402 -0.000000002950 -681.978930519637 -0.000000000235 -681.978930519674 -0.000000000037 -681.978930519689 -0.000000000015 -681.978930520 19 6.797444300584e+02 -3.240014988182e+03 1.054811607056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60191777e+00 5.75168883e-02 -3.99492972e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011259440 0.005473428 -0.000001792 -0.015702156 -0.004656456 0.000004151 -0.075557349 0.038032526 -0.000002175 0.000191185 0.041990740 -0.000021351 0.041583860 -0.062670433 0.000015417 -0.004543627 -0.006509629 0.000004039 -0.016172043 0.002985689 -0.000000167 -0.012796573 -0.007829752 0.000002827 -0.004231754 0.013719440 -0.000004224 0.002928570 -0.001320923 -0.000000136 0.005013954 -0.003278266 0.000000347 -0.005106978 0.002341414 0.000009144 0.050645258 -0.014841682 -0.000009286 0.008249634 0.011819780 -0.000005133 0.001577418 0.000165023 -0.000000326 -0.001656457 0.003000753 -0.000000798 0.001501329 0.000569603 -0.000000106 0.002224576 -0.003258775 0.000001181 0.004192814 0.005167723 0.000001026 0.001098299 -0.006883352 -0.004799335 0.001098334 -0.006880267 0.004804490 0.004202267 -0.007136585 0.000002207 0.075557349 0.017022429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.994835908457 -681.994869860772 -0.000033952314 -681.994834535113 0.000035325659 -681.994872902362 -0.000038367249 -681.994876170661 -0.000003268299 -681.994876740195 -0.000000569534 -681.994876781601 -0.000000041406 -681.994876785680 -0.000000004079 -681.994876785816 -0.000000000136 -681.994876785889 -0.000000000073 -681.994876785899 -0.000000000010 -681.994876786 11 6.789863641882e+02 -3.218828303475e+03 1.044764980754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.840076 -18.822925 -18.760185 -14.140466 -14.101901 -10.022960 -9.999320 -9.987371 -9.974248 -9.962431 -9.949506 -9.944843 -9.941314 -9.938287 -1.071771 -0.999400 -0.965220 -0.926377 -0.813996 -0.760463 -0.732547 -0.717426 -0.675833 -0.626054 -0.599415 -0.567136 -0.557300 -0.528820 -0.501005 -0.461304 -0.456846 -0.454914 -0.438371 -0.429583 -0.415623 -0.399180 -0.395376 -0.379781 -0.377759 -0.352965 -0.352611 -0.347259 -0.323785 -0.323440 -0.307232 -0.297852 -0.264842 -0.235549 -0.225310 -0.201038 -0.116895 -0.072991 -0.043778 0.007127 0.017739 0.021105 0.042880 0.063798 0.071499 0.077656 0.091086 0.105760 0.117760 0.122215 0.132509 0.147280 0.151463 0.157990 0.172443 0.183290 0.203094 0.208573 0.223525 0.235362 0.237825 0.265810 0.270002 0.273226 0.274531 0.290387 0.299224 0.306684 0.313387 0.316936 0.322717 0.349359 0.352175 0.353920 0.368212 0.378013 0.381099 0.385865 0.398485 0.410172 0.420818 0.425168 0.444326 0.456470 0.460116 0.485530 0.502412 0.526186 0.558895 0.577921 0.598697 0.606227 0.609248 0.623805 0.659217 0.694748 0.699863 0.707778 0.756892 0.757042 0.773739 0.793202 0.814180 0.834453 0.858482 0.876061 0.891664 0.900128 0.925610 0.960546 0.974767 1.003346 1.013736 1.024657 1.062128 1.094815 1.105148 1.129753 1.158395 1.214985 1.259079 1.297815 1.335452 1.402101 1.459439 1.662863 1.679229 1.766748 22.231312 22.327766 22.488779 22.508765 22.538642 22.586924 22.597073 22.681022 22.742241 31.338511 31.431593 41.465987 41.528996 41.533854 29.115875 29.116307 29.117226 22.043552 22.048681 15.956808 15.956955 15.955907 15.958202 15.954455 15.954747 15.954191 15.954446 15.954239 2.195860 2.544219 2.648172 2.486922 1.631804 1.978810 1.868713 1.644825 1.740676 1.849034 1.673447 1.811728 1.694205 1.297772 1.721600 1.492933 1.388440 1.464104 1.187374 1.363265 1.228571 1.371809 1.700960 2.451331 1.241732 1.512867 1.538812 2.343464 2.171379 1.871826 2.090627 1.777118 1.151796 2.505333 1.755416 2.054647 2.134575 1.409189 1.939245 2.119329 1.936891 2.979012 2.184331 1.806777 1.459040 1.909689 1.782347 2.109816 2.237527 1.465680 1.614033 1.191740 1.925032 1.673731 1.409029 1.596048 1.540117 1.102197 1.800186 1.288118 1.561498 1.614261 1.697786 1.303738 1.460677 1.456035 1.338230 2.189947 1.577727 1.334099 2.220578 2.021356 1.918334 1.546632 2.256472 1.421855 2.115041 1.865373 2.270353 2.182318 1.477075 1.941886 1.992082 1.909246 1.487342 2.456018 2.017776 2.653768 2.553191 2.813595 3.027985 2.392357 2.035875 2.101719 2.141784 2.625719 2.538312 2.848425 2.762016 2.420993 2.452919 2.637226 2.641686 2.849389 2.817553 2.668300 2.745079 2.666553 2.740713 2.682103 2.702518 2.875836 3.044586 2.498819 2.693841 3.031211 2.990339 2.920891 2.818280 3.096034 3.136681 2.825888 2.956949 3.802289 3.017490 5.047497 5.234653 5.371364 57.409407 57.407392 57.390844 57.408232 57.407331 57.392308 57.392696 57.398632 57.383327 80.090192 80.056884 105.844732 105.841626 105.843508 6.789863641882D+02 PT616.400S Thu Nov 2 19:04:37 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 22 O O O N N C C C C C C C C C H H H H H H H H -0.244400 -0.178364 -0.172697 -0.098614 -0.002437 0.461675 -0.291245 -0.348735 0.340024 -0.376483 -0.339591 -0.368219 0.116979 -0.538981 0.237721 0.283311 0.266604 0.257757 0.283417 0.230105 0.230105 0.252067 0.00000 -10.02296 -9.99932 -9.98737 -9.97425 -9.96243 -9.94951 -9.94484 -9.94131 -9.93829 -1.07177 -0.99940 -0.96522 -0.92638 -0.81400 -0.76046 -0.73255 -0.71743 -0.67583 -0.62605 -0.59942 -0.56714 -0.55730 -0.52882 -0.50100 -0.46130 -0.45685 -0.45491 -0.43837 -0.42958 -0.41562 -0.39918 -0.39538 -0.37978 -0.37776 -0.35296 -0.35261 -0.34726 -0.32378 -0.32344 -0.30723 -0.29785 -0.26484 -0.23555 -0.22531 -0.20104 -0.11689 -0.07299 -0.04378 0.00713 0.01774 0.02110 0.04288 0.06380 0.07150 0.07766 0.09109 0.10576 0.11776 0.12221 0.13251 0.14728 0.15146 0.15799 0.17244 0.18329 0.20309 0.20857 0.22353 0.23536 0.23783 0.26581 0.27000 0.27323 0.27453 0.29039 0.29922 0.30668 0.31339 0.31694 0.32272 0.34936 0.35217 0.35392 0.36821 0.37801 0.38110 0.38587 0.39849 0.41017 0.42082 0.42517 0.44433 0.45647 0.46012 0.48553 0.50241 0.52619 0.55890 0.57792 0.59870 0.60623 0.60925 0.62381 0.65922 0.69475 0.69986 0.70778 0.75689 0.75704 0.77374 0.79320 0.81418 0.83445 0.85848 0.87606 0.89166 0.90013 0.92561 0.96055 0.97477 1.00335 1.01374 1.02466 1.06213 1.09481 1.10515 1.12975 1.15840 1.21499 1.25908 1.29782 1.33545 1.40210 1.45944 1.66286 1.67923 1.76675 22.23131 22.32777 22.48878 22.50876 22.53864 22.58692 22.59707 22.68102 22.74224 31.33851 31.43159 41.46599 41.52900 41.53385 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 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85935 0.94655 0.90094 0.98554 1.14140 1.30174 0.18455 0.32703 0.47455 1.13277 0.85879 0.98799 0.93244 0.95130 1.12999 1.21582 0.20861 0.32999 0.46154 1.13255 0.85912 0.98210 0.84581 1.06869 1.21005 1.09307 0.21823 0.40534 0.38623 1.15935 0.83077 0.85444 0.71267 1.01897 0.97025 1.05510 0.10031 0.02610 0.38976 1.16051 0.82954 0.95468 0.91200 0.76669 0.92912 0.97581 0.02773 0.15281 0.28803 1.17430 0.81415 0.76195 0.29704 0.77508 0.95662 0.86816 -0.09999 -0.21919 0.21163 1.17435 0.81411 0.75251 0.53352 0.93237 0.92252 0.77103 0.07629 0.08458 0.24399 1.17435 0.81404 0.75074 0.58444 0.92337 0.94528 0.75320 0.05533 0.12967 0.21577 1.17448 0.81402 0.77985 0.31250 0.76969 0.95920 0.79689 -0.04312 -0.09446 0.19626 1.17434 0.81408 0.74923 0.56500 0.91537 0.93243 0.78098 0.05554 0.13359 0.23733 1.17431 0.81413 0.74621 0.53998 0.92236 0.91983 0.79648 0.04231 0.09619 0.27740 1.17412 0.81449 0.74696 0.44897 0.84213 0.90699 0.91803 0.03344 0.14611 0.27753 1.17464 0.81401 0.79897 0.27433 0.91658 0.74302 0.79519 0.07068 0.09712 0.17871 1.17435 0.81431 0.74912 0.69224 0.86359 0.80274 0.96880 0.16853 0.11839 0.18425 0.51495 0.24666 0.50862 0.20441 0.50973 0.22817 0.51392 0.23248 0.50665 0.21344 0.51118 0.26059 0.51118 0.26059 0.51205 0.23439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C H H H H H H H H -0.253982 -0.209241 -0.201180 -0.117723 0.003085 0.460240 -0.305271 -0.346195 0.334691 -0.357884 -0.329185 -0.308780 0.136731 -0.536303 0.238390 0.286980 0.262102 0.253593 0.279906 0.228232 0.228231 0.253562 0.00000 3.55318447e+00 1.10903417e-01 -3.42660925e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0313 0.2819 0.0000 9.0357 -98.7590 -75.2614 -83.0531 -10.5594 0.0049 -0.0030 -13.0679 10.4298 2.6381 -10.5594 0.0049 -0.0030 263.2407 16.5803 -0.0221 14.4395 -46.5046 -0.0048 -9.7808 -1.5127 -0.0114 -0.0061 -4750.4780 -501.0355 -89.8063 -45.3713 0.1489 28.8368 0.0389 0.0499 0.0660 -836.5086 -744.4212 -113.6312 0.0119 0.0171 14.0183 0 -681.9948768 8.15E-9 5.651E-4 -9.7156316,7.7542841,1.9613476,-7.8506564,0.0036186,-0.0022204 C01 [X(C9H8N2O3)] 3.5531845 0.1109034 -0.0000034 @ -0.000321727 -0.000098005 0.000000128 -0.001411413 0.002304978 -0.000002035 0.000627966 -0.000104175 -0.000001881 0.000029706 -0.000283232 0.000001706 0.000526131 -0.000075681 -0.000000787 -0.000145683 -0.000067314 0.000000022 0.000172767 0.000149598 -0.000000334 -0.000288575 0.000089456 0.000000213 0.000517513 -0.000126710 0.000000005 -0.000147830 0.000324637 -0.000000031 0.000237845 0.000028779 -0.000000076 0.001307678 0.000860479 -0.000002376 -0.000919612 -0.002975825 0.000005878 -0.000130139 -0.000037102 -0.000000058 -0.000107437 -0.000043571 -0.000000188 -0.000009137 -0.000016872 0.000000045 0.000034998 -0.000033068 0.000000014 0.000120909 -0.000031366 0.000000018 -0.000134920 0.000145295 -0.000000264 0.000020901 -0.000003459 -0.000058075 0.000020886 -0.000003371 0.000058081 -0.000000828 -0.000003472 -0.000000007 184.10789999999997 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000199183 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22598.inp" -scrdir="/scratch/" chk=000199183-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 000199183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002981 0.000565 0.023504 0.004457 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.609142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.0820937840 156 368 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.721628 0.000000 9.050243 2.446313 0.000000 5.655124 2.199020 3.524780 0.000000 6.422088 1.405010 3.590114 1.375217 0.000000 4.211709 3.564512 4.912119 1.443605 2.409933 0.000000 3.677118 4.675772 5.492340 2.481551 3.711238 1.416619 0.000000 3.754369 4.153432 5.964546 2.466185 2.771292 1.413290 2.454206 0.000000 1.394602 6.329408 7.686321 4.263954 5.042216 2.820386 2.446232 2.445710 0.000000 2.377084 5.953810 6.894763 3.761382 4.848464 2.438630 1.402742 2.825380 1.418316 0.000000 2.494191 5.557789 7.281411 3.756672 4.177967 2.442692 2.831786 1.406702 1.419861 2.456050 0.000000 6.572846 2.307532 2.492484 1.374389 2.316567 2.529755 3.003161 3.773786 5.224222 4.404431 4.967174 0.000000 7.871621 1.576338 1.237583 2.292518 2.443039 3.698506 4.391511 4.726974 6.495694 5.783973 6.047615 1.421148 0.000000 1.469116 8.446066 10.040256 6.542368 7.073031 5.128203 4.898698 4.302080 2.454175 3.727156 2.896182 7.618684 8.824062 0.000000 4.530533 4.781723 5.083005 2.735353 4.098128 2.195476 1.093308 3.453414 3.428589 2.153741 3.924949 2.716512 4.131966 5.848592 0.000000 4.659483 3.793095 5.921226 2.678286 2.402386 2.171703 3.440621 1.092770 3.439975 3.918082 2.174333 4.052255 4.711066 4.967916 4.354766 0.000000 2.558417 6.853003 7.533479 4.656069 5.834207 3.438229 2.178328 3.918562 2.167191 1.093399 3.438256 5.086269 6.502101 4.025051 2.492666 5.011313 0.000000 2.790337 6.203932 8.120932 4.623875 4.799095 3.426299 3.924778 2.159258 2.195456 3.454858 1.093107 5.908008 6.883635 2.597832 5.017998 2.488514 4.350117 0.000000 6.473682 3.374225 2.998785 2.167745 3.334218 2.864185 2.796606 4.252570 5.213628 4.153752 5.250659 1.081455 2.238369 7.664786 2.137113 4.751141 4.628074 6.277851 0.000000 2.133802 8.330000 10.039014 6.539897 6.947440 5.182802 5.130752 4.228024 2.778271 4.096301 2.883772 7.679376 8.815839 1.106465 6.122029 4.763497 4.521539 2.394457 7.813582 0.000000 2.133802 8.330023 10.038956 6.539886 6.947493 5.182793 5.130750 4.228010 2.778267 4.096302 2.883760 7.679311 8.815801 1.106465 6.122038 4.763477 4.521547 2.394440 7.813460 1.811738 0.000000 2.049571 9.491962 11.000763 7.534374 8.131408 6.101824 5.712355 5.365645 3.324578 4.426133 3.965890 8.547745 9.798341 1.099061 6.579822 6.062696 4.482047 3.691878 8.507022 1.804680 1.804680 0.000000 C9H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,7,8,10,11,12,6,9,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:22OOO1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s4;s4;s6;s6;s1;s7s9;s8s9;s4;s2s3s12;s1;s7;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8033123 0.2838186 0.2581610 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= 5050 NPrTT= 26424 LenC2= 4507 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.26D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.710340530739 -681.019405717263 0.690934813476 -681.614327360565 -0.594921643303 -681.968662156860 -0.354334796295 -681.920869649331 0.047792507529 -681.975380780555 -0.054511131224 -681.993441366333 -0.018060585778 -681.994680473116 -0.001239106783 -681.994859686616 -0.000179213500 -681.994873460183 -0.000013773567 -681.994874526591 -0.000001066408 -681.994868440547 0.000006086044 -681.994868561632 -0.000000121086 -681.994868564356 -0.000000002724 -681.994868630944 -0.000000066588 -681.994868637802 -0.000000006858 -681.994868639827 -0.000000002025 -681.994868640101 -0.000000000274 -681.994868640107 -0.000000000006 -681.994868640113 -0.000000000006 -681.994868640 20 6.789864147700e+02 -3.218828365971e+03 1.044764988777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929965. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 6.70D+02 2.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 5.71D+02 4.76D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 2.78D+00 2.38D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 1.75D-03 4.42D-03. 54 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 4.07D-07 5.65D-05. 13 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 4.38D-11 7.57D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 4.01D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.187 -7.127 118.224 -0.001 0.001 51.934 451.724 -15.135 341.161 -0.004 0.012 76.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.500S Thu Nov 2 19:10:26 2017 -18.84008 -18.82292 -18.76019 -14.14047 -14.10190 -10.02296 -9.99932 -9.98737 -9.97425 -9.96243 -9.94950 -9.94484 -9.94131 -9.93829 -1.07177 -0.99940 -0.96522 -0.92638 -0.81399 -0.76046 -0.73255 -0.71743 -0.67583 -0.62605 -0.59941 -0.56714 -0.55730 -0.52882 -0.50100 -0.46130 -0.45685 -0.45491 -0.43837 -0.42958 -0.41562 -0.39918 -0.39537 -0.37978 -0.37776 -0.35296 -0.35261 -0.34726 -0.32379 -0.32344 -0.30723 -0.29785 -0.26484 -0.23555 -0.22531 -0.20104 -0.11690 -0.07299 -0.04378 0.00713 0.01774 0.02111 0.04288 0.06380 0.07150 0.07766 0.09109 0.10577 0.11776 0.12222 0.13251 0.14728 0.15146 0.15799 0.17244 0.18329 0.20309 0.20857 0.22352 0.23535 0.23783 0.26581 0.27000 0.27322 0.27453 0.29039 0.29922 0.30668 0.31339 0.31693 0.32272 0.34936 0.35219 0.35392 0.36822 0.37801 0.38111 0.38587 0.39849 0.41018 0.42082 0.42517 0.44433 0.45647 0.46011 0.48553 0.50242 0.52619 0.55890 0.57792 0.59870 0.60624 0.60924 0.62380 0.65921 0.69475 0.69987 0.70778 0.75689 0.75704 0.77374 0.79320 0.81417 0.83446 0.85847 0.87606 0.89167 0.90013 0.92561 0.96053 0.97476 1.00334 1.01373 1.02466 1.06213 1.09480 1.10514 1.12974 1.15838 1.21498 1.25907 1.29781 1.33544 1.40210 1.45944 1.66288 1.67924 1.76676 22.23131 22.32776 22.48878 22.50877 22.53864 22.58692 22.59707 22.68102 22.74224 31.33851 31.43159 41.46599 41.52900 41.53385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C H H H H H H H H -0.253996 -0.209244 -0.201180 -0.117685 0.003089 0.460165 -0.305178 -0.346223 0.334782 -0.357905 -0.329236 -0.308814 0.136735 -0.536281 0.238365 0.286974 0.262106 0.253598 0.279919 0.228223 0.228222 0.253562 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 O O O N N C C C C C C C C C -0.253996 -0.209244 -0.201180 -0.117685 0.003089 0.460165 -0.066813 -0.059249 0.334782 -0.095799 -0.075638 -0.028895 0.136735 0.173727 0.00000 3.54979519e+00 1.90842552e-01 1.28545555e-04 2.36186900e+02 -7.12718389e+00 1.18224109e+02 -8.75929620e-04 5.53188573e-04 5.19336412e+01 -34.6583 -6.6778 -0.0008 0.0003 0.0006 5.5481 16.2243 54.7656 109.3716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.2988 54.7575 109.3657 119.0893 166.4484 220.5907 221.6121 281.9092 294.8858 365.8932 381.9061 409.3889 445.2052 477.6232 515.7981 534.2639 582.5964 594.7122 606.1066 629.7004 676.9461 718.2622 725.0291 776.5841 810.7249 835.2723 922.0151 952.3122 969.3675 971.0171 982.0746 999.2275 1028.3042 1111.5936 1115.0597 1126.9723 1158.5359 1182.6432 1208.5569 1247.9328 1274.0857 1311.1444 1392.4194 1415.4181 1435.4377 1445.0500 1468.4481 1470.1875 1506.7549 1590.8588 1624.6550 1791.3119 2969.8070 3062.4479 3135.9494 3162.5495 3167.9957 3182.0423 3187.5797 3294.1614 4.8423 4.9149 4.2047 6.1473 3.6913 1.2611 3.9926 6.1799 8.2222 6.7578 7.1705 2.9519 11.3364 4.4218 2.8102 6.3440 6.2258 7.9740 1.3853 7.0849 4.6060 10.1749 3.8206 6.2983 1.2629 1.6763 9.0236 1.3635 1.3477 9.9456 8.8933 2.7994 2.8135 1.2587 2.0841 1.9025 1.3444 1.2636 3.5886 3.7377 1.9752 1.3465 5.8103 4.4864 1.4585 2.5516 1.0496 1.0836 2.6516 7.5641 6.3836 12.0632 1.0326 1.1045 1.1001 1.0882 1.0882 1.0970 1.0967 1.0970 0.0032 0.0087 0.0296 0.0514 0.0603 0.0362 0.1155 0.2894 0.4213 0.5330 0.6162 0.2915 1.3239 0.5943 0.4405 1.0669 1.2450 1.6616 0.2998 1.6552 1.2436 3.0928 1.1833 2.2379 0.4891 0.6891 4.5196 0.7285 0.7461 5.5250 5.0536 1.6468 1.7528 0.9164 1.5267 1.4237 1.0631 1.0413 3.0882 3.4295 1.8891 1.3638 6.6372 5.2956 1.7706 3.1393 1.3335 1.3799 3.5469 11.2790 9.9274 22.8064 5.3659 6.1033 6.3743 6.4126 6.4348 6.5446 6.5655 7.0135 2.7700 0.5228 11.6586 3.2226 0.1805 0.0746 3.7218 2.7023 0.5423 0.5869 0.1781 0.2176 67.8551 3.3670 16.2317 9.3224 41.0194 1.5284 19.7106 8.0961 52.3833 14.3813 3.2113 4.7329 3.0791 92.9780 33.1434 0.0112 1.4684 9.0444 50.1797 1.5683 45.9310 0.1144 2.4894 27.5430 4.8462 86.8917 56.5937 167.0755 2.5353 1.1404 0.7134 122.1234 4.9120 20.9099 15.6425 60.5841 100.9606 5.7100 152.6202 772.1495 62.8735 40.7216 19.2875 5.3029 6.0470 2.8882 1.9222 5.0020 8 8 8 7 7 6 6 6 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