Gaussian 09 GINC-KIMIK2063 CBGUSER 000234849 EM64L-G09RevD.01 18-Dec-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 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17875.inp" -scrdir="/scratch/" chk=000234849.chk nprocshared=4 mem=3GB #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 000234849 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 10 14 22 14 5 6 7 8 9 14 11 15 12 16 10 17 18 13 19 13 20 21 1.3918 1.4113 1.3841 0.9946 1.211 1.4612 1.3843 1.4035 1.4035 1.4492 1.453 1.3972 1.0898 1.3972 1.0898 1.364 1.0769 1.0667 1.399 1.0893 1.399 1.0893 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 14 1 1 5 4 4 7 4 4 9 5 5 11 5 5 12 6 6 10 1 1 9 7 7 13 8 8 13 11 11 12 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 22 5 6 6 7 8 8 9 14 14 11 15 15 12 16 16 10 17 17 9 18 18 13 19 19 13 20 20 12 21 21 3 6 6 106.3383 111.7475 115.2227 109.7392 135.0382 119.7586 119.7594 120.4784 106.941 127.2995 125.7595 119.5239 120.1514 120.3238 119.524 120.1508 120.3243 106.6604 123.9318 129.4078 110.3211 112.6574 137.0214 120.1463 119.8233 120.0298 120.1463 119.8238 120.0294 120.1811 119.9095 119.9091 118.7438 110.8615 130.3946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 22 22 1 1 6 6 1 1 5 5 4 4 8 8 4 4 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 16 16 6 6 17 17 7 7 19 19 8 8 20 20 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 10 10 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 5 6 9 18 3 6 7 8 7 8 9 14 9 14 11 15 11 15 12 16 12 16 10 17 10 17 2 3 2 3 13 19 13 19 13 20 13 20 1 18 1 18 12 21 12 21 11 21 11 21 -179.994 0.0021 -0.0118 179.9972 -0.0067 -179.9965 -90.3353 90.3463 89.67 -89.6485 0.0076 179.9983 -179.9975 -0.0068 -179.3593 0.2969 -0.0459 179.6104 179.3594 -0.2983 0.0459 -179.6118 -0.0146 179.9981 179.9945 0.0072 179.9511 -0.0372 -0.0599 179.9518 0.0124 179.7491 -179.6433 0.0934 -0.0125 -179.7491 179.6446 -0.092 0.0163 -179.9959 -179.9973 -0.0095 0.0208 179.81 -179.7153 0.0739 -0.0207 -179.8099 179.7153 -0.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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= 4692 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01279 0.01387 0.01553 0.01651 0.01697 0.01820 0.01888 0.01902 0.01969 0.02053 0.02079 0.02085 0.02102 0.02103 0.02109 0.02114 0.02116 0.02124 0.02361 0.12082 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16244 0.21994 0.22000 0.22867 0.23380 0.23864 0.24963 0.24998 0.25091 0.25574 0.30874 0.34838 0.34843 0.34854 0.34889 0.34901 0.35247 0.36380 0.36832 0.37654 0.39131 0.41020 0.41615 0.41666 0.44389 0.45232 0.45670 0.45858 0.46855 0.47481 0.48418 0.49510 0.52465 0.90406 RFO step: Lambda=-2.75094548D-06. 1 2 3 0.00139380 0.00000294 0.00000000 0.00000234 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.66113 2.67694 2.66868 1.88036 2.37002 2.79677 2.64206 2.68001 2.68001 2.74710 2.77640 2.66759 2.07013 2.66759 2.07013 2.60051 2.05390 2.05223 2.67199 2.07011 2.67199 2.07011 2.07073 1.87353 1.88852 2.04288 1.89163 2.34867 2.09945 2.09942 2.08424 1.87998 2.19352 2.20969 2.09866 2.08686 2.09764 2.09866 2.08686 2.09764 1.86316 2.18739 2.23263 1.91648 2.01242 2.35429 2.09675 2.09014 2.09629 2.09675 2.09014 2.09629 2.09131 2.09593 2.09593 2.12142 1.93650 2.22527 3.14155 -0.00015 0.00021 -3.14148 0.00064 3.14079 -1.56405 1.56435 1.57769 -1.57710 0.00004 -3.14156 3.14150 -0.00010 3.13024 -0.01905 0.00172 3.13562 -3.13024 0.01904 -0.00173 -3.13563 0.00009 -3.14157 -3.14150 0.00003 -3.14110 -0.00106 0.00049 3.14053 -0.00115 3.13723 -3.13500 0.00338 0.00116 -3.13723 3.13501 -0.00338 -0.00018 3.14154 3.14147 0.00001 0.00057 3.13870 -3.13780 0.00033 -0.00058 -3.13870 3.13781 -0.00032 0.00023 -0.00066 -0.00038 -0.00006 0.00009 -0.00013 0.00003 0.00006 0.00006 -0.00007 -0.00057 0.00010 -0.00007 0.00010 -0.00007 0.00012 -0.00007 -0.00009 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00014 -0.00004 -0.00011 -0.00016 0.00027 0.00002 0.00002 -0.00004 -0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00024 -0.00020 0.00006 0.00012 -0.00018 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 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 0.00036 -0.00050 -0.00031 0.00018 0.00053 -0.00037 -0.00011 -0.00015 -0.00015 -0.00024 -0.00086 -0.00023 -0.00001 -0.00023 -0.00001 -0.00009 -0.00008 -0.00012 -0.00017 -0.00006 -0.00017 -0.00006 -0.00006 0.00058 -0.00142 0.00042 -0.00071 0.00029 0.00003 0.00003 -0.00007 0.00035 -0.00070 0.00034 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00008 0.00093 -0.00101 -0.00031 0.00110 -0.00079 0.00002 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00005 0.00002 0.00002 -0.00064 0.00032 0.00032 -0.00003 -0.00004 0.00006 0.00003 0.00017 -0.00019 0.00023 -0.00023 0.00024 -0.00021 0.00000 0.00002 -0.00001 0.00001 -0.00055 -0.00062 -0.00010 -0.00017 0.00055 0.00062 0.00010 0.00017 0.00003 0.00001 0.00002 -0.00001 0.00023 -0.00016 0.00024 -0.00015 0.00002 0.00005 0.00009 0.00012 -0.00002 -0.00005 -0.00010 -0.00012 -0.00006 -0.00001 -0.00003 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00003 0.00001 0.00046 -0.00162 -0.00053 -0.00012 0.00011 -0.00026 0.00039 0.00027 0.00027 -0.00030 -0.00110 0.00036 -0.00017 0.00036 -0.00017 0.00046 -0.00012 -0.00017 0.00004 -0.00004 0.00004 -0.00004 -0.00007 -0.00021 0.00050 -0.00091 0.00000 0.00090 0.00007 0.00008 -0.00014 -0.00013 -0.00009 0.00022 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00035 0.00137 -0.00101 0.00069 0.00039 -0.00109 0.00006 0.00011 -0.00017 0.00006 0.00011 -0.00017 -0.00004 0.00002 0.00002 0.00016 -0.00010 -0.00005 0.00034 0.00059 -0.00068 -0.00032 -0.00323 0.00365 -0.00030 0.00079 -0.00062 0.00047 -0.00030 -0.00035 0.00001 -0.00005 0.00090 0.00074 -0.00018 -0.00034 -0.00089 -0.00075 0.00019 0.00033 -0.00012 -0.00001 -0.00006 0.00005 -0.00369 0.00370 -0.00376 0.00364 -0.00001 -0.00004 0.00016 0.00013 -0.00001 0.00002 -0.00016 -0.00012 0.00049 0.00003 0.00037 -0.00008 0.00019 0.00018 0.00021 0.00021 -0.00017 -0.00017 -0.00021 -0.00020 0.00082 -0.00211 -0.00084 0.00005 0.00064 -0.00063 0.00028 0.00012 0.00012 -0.00054 -0.00195 0.00012 -0.00018 0.00012 -0.00018 0.00036 -0.00021 -0.00029 -0.00013 -0.00010 -0.00013 -0.00010 -0.00012 0.00037 -0.00092 -0.00049 -0.00070 0.00119 0.00011 0.00012 -0.00021 0.00022 -0.00079 0.00056 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 -0.00027 0.00230 -0.00203 0.00038 0.00149 -0.00187 0.00009 0.00003 -0.00012 0.00009 0.00003 -0.00012 -0.00009 0.00004 0.00004 -0.00049 0.00022 0.00026 0.00031 0.00055 -0.00061 -0.00029 -0.00306 0.00346 -0.00007 0.00057 -0.00038 0.00025 -0.00029 -0.00034 0.00000 -0.00004 0.00035 0.00012 -0.00028 -0.00051 -0.00034 -0.00013 0.00029 0.00050 -0.00008 0.00000 -0.00004 0.00004 -0.00346 0.00354 -0.00351 0.00349 0.00002 0.00001 0.00025 0.00025 -0.00004 -0.00003 -0.00025 -0.00024 0.00043 0.00002 0.00034 -0.00007 0.00024 0.00020 0.00024 0.00020 -0.00023 -0.00019 -0.00024 -0.00020 2.66195 2.67483 2.66784 1.88042 2.37065 2.79614 2.64234 2.68012 2.68013 2.74656 2.77444 2.66771 2.06995 2.66771 2.06995 2.60087 2.05369 2.05195 2.67186 2.07001 2.67186 2.07001 2.07060 1.87390 1.88761 2.04239 1.89093 2.34986 2.09956 2.09954 2.08402 1.88020 2.19273 2.21025 2.09872 2.08679 2.09765 2.09872 2.08679 2.09764 1.86289 2.18969 2.23061 1.91686 2.01392 2.35241 2.09684 2.09017 2.09617 2.09684 2.09017 2.09617 2.09123 2.09598 2.09598 2.12092 1.93671 2.22554 -3.14132 0.00040 -0.00040 3.14141 -0.00242 -3.13894 -1.56412 1.56492 1.57731 -1.57684 -0.00025 3.14129 3.14150 -0.00014 3.13059 -0.01893 0.00144 3.13511 -3.13059 0.01891 -0.00144 -3.13513 0.00001 -3.14157 -3.14154 0.00007 3.13862 0.00248 -0.00303 -3.13917 -0.00114 3.13724 -3.13475 0.00363 0.00113 -3.13726 3.13476 -0.00362 0.00024 3.14156 -3.14137 -0.00006 0.00081 3.13890 -3.13756 0.00053 -0.00081 -3.13889 3.13757 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000113 0.007733 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.272062e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 10 14 22 14 5 6 7 8 9 14 11 15 12 16 10 17 18 13 19 13 20 21 1.4082 1.4166 1.4122 0.995 1.2542 1.48 1.3981 1.4182 1.4182 1.4537 1.4692 1.4116 1.0955 1.4116 1.0955 1.3761 1.0869 1.086 1.414 1.0955 1.414 1.0955 1.0958 -DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 14 1 1 5 4 4 7 4 4 9 5 5 11 5 5 12 6 6 10 1 1 9 7 7 13 8 8 13 11 11 12 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 22 5 6 6 7 8 8 9 14 14 11 15 15 12 16 16 10 17 17 9 18 18 13 19 19 13 20 20 12 21 21 3 6 6 107.3456 108.2045 117.0483 108.3826 134.5691 120.2898 120.2881 119.4179 107.7148 125.6794 126.6059 120.2443 119.5685 120.1858 120.2444 119.5684 120.1857 106.7511 125.3283 127.9206 109.806 115.3034 134.8906 120.135 119.7562 120.1085 120.1349 119.7563 120.1085 119.8234 120.0881 120.0882 121.5482 110.953 127.4987 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 4 4 22 22 1 1 6 6 1 1 5 5 4 4 8 8 4 4 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 16 16 6 6 17 17 7 7 19 19 8 8 20 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 10 10 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 5 6 9 18 3 6 7 8 7 8 9 14 9 14 11 15 11 15 12 16 12 16 10 17 10 17 2 3 2 3 13 19 13 19 13 20 13 20 1 18 1 18 12 21 12 21 11 21 11 -180.0024 -0.0087 0.0121 180.0062 0.0369 -180.046 -89.6136 89.6307 90.3948 -90.361 0.0023 180.0021 179.9945 -0.0058 179.3496 -1.0914 0.0988 179.6578 -179.3498 1.0909 -0.099 -179.6583 0.005 -179.9984 -179.9947 0.0018 180.0281 -0.0608 0.0278 -180.0611 -0.0661 179.75 -179.6224 0.1938 0.0666 -179.75 179.6231 -0.1935 -0.0105 179.997 -180.007 0.0006 0.0327 179.8342 -179.7828 0.0187 -0.033 -179.8344 179.783 -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|-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 0 180.11589999999995 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561342 0.000000 4.410258 2.234818 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85920 0.96437 0.88522 1.09686 1.11620 1.20187 0.24355 0.25392 0.44949 1.13230 0.85946 0.94807 0.87970 1.11513 1.08161 1.27048 0.32935 0.30256 0.52357 1.13245 0.85922 0.97236 0.84009 1.20875 1.17530 1.02612 0.34005 0.29241 0.36505 1.17439 0.81371 0.76850 0.43716 0.97263 0.74461 0.82504 -0.12017 0.04027 0.23599 1.17427 0.81390 0.75660 0.39026 0.88780 0.81765 0.93509 -0.11846 0.17915 -0.21961 1.17423 0.81402 0.74854 0.43053 0.90383 0.89890 0.85887 -0.13596 -0.01040 0.25656 1.17438 0.81398 0.75601 0.54250 0.92085 0.76540 0.93466 0.08113 0.22568 0.16579 1.17438 0.81398 0.75601 0.54250 0.92087 0.76540 0.93464 0.08121 0.22570 0.16572 1.17433 0.81409 0.75286 0.50807 0.95760 0.89101 0.79381 0.19196 -0.01476 0.24254 1.17443 0.81411 0.77456 0.46009 0.70543 0.99896 0.85633 0.03068 0.13242 0.23686 1.17439 0.81413 0.75697 0.50500 0.91605 0.76584 0.94002 0.02395 0.22631 0.09410 1.17439 0.81413 0.75697 0.50499 0.91604 0.76584 0.94002 0.02386 0.22630 0.09419 1.17440 0.81414 0.75740 0.52032 0.93543 0.76241 0.91855 0.15390 0.23172 -0.03294 1.17452 0.81376 0.80347 0.20336 0.80189 0.93799 0.75113 0.10550 0.15548 0.16447 0.51726 0.23681 0.51726 0.23681 0.51040 0.19727 0.51864 0.20932 0.51858 0.24793 0.51858 0.24793 0.51855 0.24708 0.47112 0.14483 0.5613 0.6990 -0.0006 0.8965 -65.7095 -80.3386 -74.6124 0.5656 0.0022 0.0047 7.8440 -6.7851 -1.0589 0.5656 0.0022 0.0047 -11.5787 2.5755 0.0683 47.0287 -19.4081 0.0322 -15.6503 -2.5875 0.0154 0.0113 -2241.9712 -764.3426 -298.2714 16.4589 -0.0775 -46.3215 -0.0035 -0.1157 -0.0741 -447.9023 -447.2935 -206.4565 0.0236 -0.0910 -1.6938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608257 0.000000 4.401432 2.328217 0.000000 1.408208 3.715749 3.051361 0.000000 2.463513 4.664638 3.222324 1.479988 0.000000 2.275867 2.374194 2.444349 1.398117 2.655050 0.000000 3.330595 5.359455 3.744277 2.513748 1.418199 3.549409 0.000000 3.330710 5.359339 3.744531 2.513727 1.418199 3.549182 2.449158 0.000000 2.285054 2.845121 3.779044 2.303224 3.773365 1.453703 4.651015 4.650864 0.000000 1.416576 4.181499 4.709305 2.275785 3.660341 2.271591 4.519229 4.519314 1.376130 0.000000 4.588420 6.518760 4.607047 3.808744 2.453714 4.856272 1.411626 2.825849 6.021647 5.859414 0.000000 4.588506 6.518663 4.607251 3.808731 2.453715 4.856106 2.825852 1.411626 6.021531 5.859481 2.446858 0.000000 5.105170 7.029833 4.985370 4.315754 2.835818 5.395118 2.448687 2.448686 6.604034 6.428442 1.413954 1.413954 0.000000 3.699329 1.412202 1.254159 2.551357 3.296574 1.469206 4.010556 4.010169 2.611319 3.697179 5.138791 5.138487 5.621271 0.000000 3.394641 5.254850 3.932897 2.724789 2.178214 3.549869 1.095466 3.440759 4.497142 4.394621 2.178944 3.921300 3.442238 4.040747 0.000000 3.394837 5.254644 3.933330 2.724753 2.178213 3.549466 3.440759 1.095466 4.496862 4.394772 3.921298 2.178944 3.442237 4.040070 4.343851 0.000000 3.341834 2.654626 4.223862 3.348154 4.794679 2.263153 5.636179 5.635958 1.086879 2.216629 7.008754 7.008577 7.605609 2.972743 5.412014 5.411606 0.000000 2.121587 5.119965 5.792970 3.271514 4.556946 3.351597 5.354194 5.354373 2.276529 1.085995 6.656641 6.656787 7.223143 4.756922 5.185764 5.186088 2.811917 0.000000 5.403625 7.216696 5.317774 4.686167 3.444227 5.666571 2.174320 3.921295 6.796796 6.633231 1.095453 3.440772 2.180202 5.888060 2.506123 5.016735 7.752939 7.392716 0.000000 5.403753 7.216542 5.318089 4.686148 3.444228 5.666318 3.921298 2.174321 6.796612 6.633335 3.440773 1.095453 2.180202 5.887591 5.016738 2.506124 7.752654 7.392949 4.347983 0.000000 6.172930 8.024587 5.893532 5.411535 3.931596 6.475524 3.441507 3.441507 7.698709 7.512057 2.180255 2.180256 1.095782 6.625829 4.347677 4.347678 8.695798 8.284384 2.512825 2.512827 0.000000 5.499984 0.995046 2.382466 4.484191 5.236654 3.228839 5.838984 5.839102 3.836381 5.161037 6.876269 6.876367 7.342858 1.965307 5.761611 5.761828 3.619220 6.112449 7.525818 7.525978 8.272639 0.000000 1.1840403 0.4862170 0.3934929 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= 153 153 153 153 153 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 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= 4687 LenP2D= 16318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.14D-03 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -648.566965664429 -648.542072642721 0.024893021708 -648.726559415574 -0.184486772852 -648.712518492996 0.014040922578 -648.791727471260 -0.079208978264 -648.803365239407 -0.011637768147 -648.804380814592 -0.001015575185 -648.804517174190 -0.000136359598 -648.804520379211 -0.000003205020 -648.804422230511 0.000098148699 -648.804422269092 -0.000000038581 -648.804422477830 -0.000000208738 -648.804422575226 -0.000000097396 -648.804422586442 -0.000000011215 -648.804422587887 -0.000000001445 -648.804422587966 -0.000000000079 -648.804422587993 -0.000000000028 -648.804422588001 -0.000000000008 -648.804422588 18 6.464222952405e+02 -3.149986520148e+03 1.037636850968e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. 2.20849541e-01 2.75001314e-01 -2.42133856e-04 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004578553 0.002465971 -0.000015628 0.032502904 0.003380702 -0.000011918 -0.058813575 -0.040992286 0.000035663 -0.008775987 -0.001575422 -0.000002015 0.006424325 -0.003719204 0.000002078 0.003773160 0.007038096 0.000033261 0.001574618 0.000646430 0.005449681 0.001583550 0.000649554 -0.005447725 0.001631377 -0.006162546 -0.000034535 -0.004756357 0.006138480 0.000027819 -0.004960878 -0.000898180 0.009338779 -0.004962740 -0.000900053 -0.009338420 -0.010586364 -0.002645531 -0.000005903 0.033008211 0.023134338 -0.000039143 0.002302665 0.000321211 0.002693511 0.002303584 0.000321259 -0.002693424 0.007212826 0.000630588 -0.000000434 0.009431738 0.012087689 0.000005110 -0.002165485 -0.000509096 0.003564951 -0.002163402 -0.000508142 -0.003566017 -0.004043206 -0.001095449 -0.000000621 -0.005099516 0.002191591 0.000004930 0.058813575 0.011654375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.812324448772 -648.812350817433 -0.000026368661 -648.812339452143 0.000011365290 -648.812353447449 -0.000013995305 -648.812274025332 0.000079422116 -648.812274081369 -0.000000056037 -648.812274254949 -0.000000173580 -648.812274327550 -0.000000072601 -648.812274340243 -0.000000012693 -648.812274340737 -0.000000000494 -648.812274340954 -0.000000000216 -648.812274340950 0.000000000003 -648.812274340981 -0.000000000031 -648.812274341 13 6.457436508260e+02 -3.132901175511e+03 1.029533559266e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843233 -18.808122 -18.763348 -10.041224 -9.983162 -9.965475 -9.935611 -9.930012 -9.922426 -9.915141 -9.915123 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0.817494 0.829470 0.842637 0.875843 0.917165 0.919105 0.925975 0.944851 0.960397 1.016325 1.031299 1.042775 1.083877 1.107766 1.118239 1.131515 1.155321 1.236574 1.245083 1.303996 1.347689 1.485382 1.584009 1.692142 1.742073 22.250149 22.431860 22.448165 22.534267 22.545822 22.578337 22.628372 22.663903 22.675628 22.717022 22.769500 41.449455 41.489739 41.549351 29.115772 29.116379 29.117059 15.956644 15.954228 15.956242 15.953302 15.954162 15.954347 15.953909 15.955594 15.956147 15.955721 15.956250 2.483723 2.508552 2.850058 1.523705 1.808013 1.674840 1.612005 1.763447 1.864330 1.544681 1.672499 1.451039 1.454617 1.663181 1.263764 1.821665 1.371716 1.693566 1.964228 1.467244 1.475524 1.685614 1.247203 1.409685 2.150850 2.193608 1.197919 1.538180 1.356574 2.344321 1.740020 1.753816 1.144243 1.941013 1.380627 2.153161 1.511124 1.390581 1.798817 1.630318 2.024745 1.976774 1.564377 1.513734 1.658352 1.473547 1.156211 1.256094 1.153964 1.605189 1.319414 2.134566 1.299671 1.686587 0.826366 1.858307 1.055624 1.133341 1.960053 2.076399 1.256650 1.432419 1.275292 1.627508 1.658087 1.248189 1.980282 1.360435 1.877184 1.468526 2.023961 1.708969 1.843568 1.501805 2.366171 1.552977 1.612406 1.705544 1.834976 2.013304 2.086147 1.989219 2.222259 1.779819 1.669728 1.677255 3.017831 2.426198 1.956181 2.601701 1.949833 3.075180 2.075293 2.801950 2.242647 2.681101 1.937958 3.196413 2.871027 2.565069 2.588446 2.337080 2.597215 3.008161 2.664664 2.517327 2.852383 2.933681 2.965426 2.856871 2.871355 2.842197 2.851517 3.066677 2.873292 2.922647 2.741617 2.772728 2.781383 2.528617 2.713333 3.084948 2.662692 2.896789 2.964182 4.812696 5.285133 5.238261 57.410834 57.401926 57.404558 57.404087 57.406346 57.401411 57.402478 57.395384 57.392668 57.386895 57.381338 105.853294 105.846416 105.840815 6.457436508260D+02 PT529.800S 2017-12-18T04:50:48.000+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 22 O O O C C C C C C C C C C C H H H H H H H H -0.203104 -0.442240 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85921 0.96368 0.88978 1.09168 1.11351 1.20105 0.24542 0.26447 0.45063 1.13238 0.85937 0.95365 0.89350 1.10003 1.06955 1.27092 0.34066 0.29214 0.52335 1.13255 0.85914 0.97677 0.86016 1.16076 1.18623 1.02396 0.33063 0.32591 0.37775 1.17444 0.81375 0.76665 0.45816 0.96292 0.73335 0.82254 -0.12218 0.04315 0.23683 1.17431 0.81394 0.75499 0.41444 0.87521 0.81434 0.92778 -0.11443 0.17669 -0.21217 1.17427 0.81404 0.74862 0.44724 0.89868 0.89185 0.85121 -0.13377 -0.03315 0.25939 1.17441 0.81400 0.75598 0.55489 0.91339 0.76052 0.92898 0.07600 0.22866 0.16065 1.17441 0.81400 0.75598 0.55488 0.91340 0.76053 0.92896 0.07606 0.22869 0.16058 1.17435 0.81411 0.75203 0.51780 0.95170 0.88615 0.79170 0.18473 -0.01406 0.24557 1.17446 0.81414 0.77294 0.47189 0.70324 0.98856 0.85091 0.02903 0.12420 0.23899 1.17442 0.81416 0.75664 0.51639 0.90828 0.76283 0.93383 0.02580 0.23061 0.09137 1.17442 0.81416 0.75664 0.51639 0.90828 0.76283 0.93384 0.02574 0.23060 0.09145 1.17443 0.81416 0.75737 0.53292 0.93005 0.75713 0.91089 0.15038 0.23473 -0.03009 1.17462 0.81378 0.80092 0.26671 0.78917 0.92060 0.73370 0.09350 0.15365 0.17595 0.51474 0.24443 0.51474 0.24443 0.50675 0.20930 0.50946 0.22490 0.51558 0.25458 0.51558 0.25458 0.51560 0.25325 0.47343 0.14360 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 C C C C C C C C C C C H H H H H H H H -0.211873 -0.435536 -0.233867 0.110389 0.374914 0.081623 -0.367480 -0.367499 -0.304092 -0.168371 -0.214331 -0.214325 -0.231966 0.077385 0.240831 0.240829 0.283946 0.265632 0.229833 0.229833 0.231149 0.382976 0.00000 2.38109157e-01 2.81848036e-01 1.29800123e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6052 0.7164 0.0000 0.9378 -65.5357 -80.2142 -74.8981 1.1838 0.0033 -0.0002 8.0136 -6.6648 -1.3488 1.1838 0.0033 -0.0002 -14.6464 1.0987 0.0843 48.6883 -16.3382 0.0373 -16.6210 -2.7930 0.0458 0.0046 -2291.8781 -768.3606 -302.0549 24.4411 -0.0654 -57.8770 -0.0437 -0.1123 -0.0720 -458.4606 -456.5956 -210.5708 -0.0199 -0.0214 -5.8617 0 -648.8122743 5.195E-9 2.092E-4 5.9579508,-4.9551377,-1.0028131,0.8801102,0.0024279,-0.000131 C01 [X(C11H8O3)] 0.2381092 0.281848 0.000013 @ 0.000783786 0.000187896 0.000027581 -0.000321301 0.000098914 -0.000048675 -0.000061663 -0.000068184 -0.000068849 -0.000327403 -0.000535995 -0.000015656 0.000175852 0.000248318 -0.000001240 0.000280072 -0.000317913 -0.000058873 0.000073567 0.000007516 0.000097669 0.000072981 0.000004451 -0.000097644 0.000091492 -0.000423868 0.000005014 -0.000847075 0.000257319 -0.000018598 -0.000090649 -0.000027676 -0.000011819 -0.000091021 -0.000027346 0.000011683 -0.000031516 -0.000014443 -0.000000230 0.000256502 0.000469629 0.000181223 -0.000028329 -0.000009620 -0.000058925 -0.000028295 -0.000009345 0.000058927 -0.000021540 0.000226456 0.000003524 0.000104404 -0.000138280 -0.000001333 -0.000001430 -0.000003685 -0.000034956 -0.000001477 -0.000003524 0.000034840 0.000034437 0.000014879 -0.000000042 -0.000021394 0.000064502 -0.000003620 180.11589999999995 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000234849 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2314.inp" -scrdir="/scratch/" chk=000234849-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 000234849 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000208 0.006350 0.001171 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.534839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.8116899347 156 368 156 49 49 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608257 0.000000 4.401432 2.328216 0.000000 1.408209 3.715748 3.051362 0.000000 2.463513 4.664638 3.222325 1.479988 0.000000 2.275867 2.374194 2.444350 1.398117 2.655050 0.000000 3.330595 5.359454 3.744277 2.513748 1.418199 3.549409 0.000000 3.330710 5.359339 3.744531 2.513727 1.418200 3.549182 2.449158 0.000000 2.285054 2.845120 3.779043 2.303224 3.773366 1.453702 4.651015 4.650864 0.000000 1.416576 4.181499 4.709305 2.275784 3.660340 2.271591 4.519229 4.519314 1.376131 0.000000 4.588420 6.518760 4.607048 3.808744 2.453714 4.856273 1.411627 2.825849 6.021648 5.859414 0.000000 4.588506 6.518663 4.607251 3.808731 2.453715 4.856106 2.825852 1.411626 6.021531 5.859480 2.446858 0.000000 5.105170 7.029832 4.985370 4.315754 2.835817 5.395118 2.448688 2.448685 6.604034 6.428441 1.413954 1.413953 0.000000 3.699329 1.412202 1.254160 2.551357 3.296574 1.469206 4.010555 4.010169 2.611318 3.697179 5.138791 5.138488 5.621271 0.000000 3.394641 5.254848 3.932896 2.724789 2.178213 3.549869 1.095465 3.440759 4.497141 4.394620 2.178945 3.921300 3.442238 4.040747 0.000000 3.394837 5.254644 3.933330 2.724753 2.178214 3.549467 3.440759 1.095466 4.496862 4.394772 3.921298 2.178944 3.442237 4.040070 4.343851 0.000000 3.341834 2.654625 4.223862 3.348155 4.794679 2.263152 5.636178 5.635958 1.086879 2.216630 7.008755 7.008577 7.605609 2.972742 5.412013 5.411606 0.000000 2.121587 5.119965 5.792970 3.271514 4.556946 3.351597 5.354194 5.354373 2.276530 1.085996 6.656641 6.656787 7.223142 4.756922 5.185764 5.186088 2.811918 0.000000 5.403624 7.216696 5.317774 4.686167 3.444226 5.666571 2.174319 3.921294 6.796795 6.633230 1.095452 3.440772 2.180202 5.888060 2.506123 5.016735 7.752939 7.392716 0.000000 5.403753 7.216542 5.318090 4.686148 3.444229 5.666318 3.921299 2.174321 6.796612 6.633335 3.440773 1.095453 2.180202 5.887591 5.016738 2.506124 7.752654 7.392949 4.347983 0.000000 6.172930 8.024586 5.893533 5.411535 3.931595 6.475524 3.441508 3.441507 7.698709 7.512057 2.180254 2.180256 1.095782 6.625829 4.347677 4.347678 8.695798 8.284383 2.512824 2.512828 0.000000 5.499984 0.995046 2.382466 4.484191 5.236654 3.228840 5.838984 5.839103 3.836380 5.161037 6.876270 6.876367 7.342858 1.965307 5.761611 5.761829 3.619220 6.112450 7.525818 7.525979 8.272640 0.000000 C11H8O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,4,14,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22OOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s1s9;s7;s8;s11s12;s2s3s6;s7;s8;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1840403 0.4862171 0.3934930 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= 4687 LenP2D= 16318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.14D-03 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -648.578465424362 -648.515741060694 0.062724363667 -648.715184660332 -0.199443599638 -648.673328791822 0.041855868510 -648.785861121907 -0.112532330085 -648.810436349327 -0.024575227420 -648.812098722952 -0.001662373625 -648.812342788678 -0.000244065726 -648.812352919221 -0.000010130543 -648.812354369677 -0.000001450456 -648.812275102735 0.000079266942 -648.812275134952 -0.000000032217 -648.812275328206 -0.000000193254 -648.812275388053 -0.000000059847 -648.812275418761 -0.000000030708 -648.812275419830 -0.000000001069 -648.812275419946 -0.000000000116 -648.812275419960 -0.000000000014 -648.812275420 18 6.457436422180e+02 -3.132901158992e+03 1.029533551419e+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=76929930. 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= 7.60D-15 1.45D-09 XBig12= 3.04D+02 8.10D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.03D+02 2.44D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 5.03D-01 9.52D-02. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 8.42D-04 3.29D-03. 55 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 1.33D-07 5.34D-05. 14 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 1.88D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.71D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.213 -13.207 107.307 -0.003 -0.001 92.776 301.923 -29.291 205.721 -0.022 0.000 183.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.500S 2017-12-18T04:54:43.000+01:00 -18.84324 -18.80812 -18.76335 -10.04122 -9.98316 -9.96548 -9.93561 -9.93001 -9.92243 -9.91514 -9.91512 -9.91389 -9.91255 -9.91251 -1.03025 -1.01201 -0.93240 -0.78766 -0.75616 -0.72094 -0.68167 -0.66920 -0.61838 -0.56466 -0.55374 -0.55316 -0.50495 -0.48815 -0.46241 -0.42784 -0.42439 -0.41585 -0.40150 -0.39911 -0.39289 -0.38338 -0.37954 -0.37840 -0.34202 -0.33118 -0.32763 -0.31414 -0.31003 -0.27455 -0.26265 -0.23896 -0.23199 -0.22751 -0.22204 -0.08183 -0.05201 -0.04323 -0.03431 0.04046 0.05674 0.06787 0.08574 0.10074 0.11213 0.11836 0.12690 0.12910 0.13881 0.14520 0.15113 0.15190 0.18433 0.19893 0.20877 0.21869 0.23491 0.24323 0.24931 0.26550 0.27092 0.27398 0.28940 0.28993 0.30474 0.32171 0.33280 0.33470 0.34152 0.34591 0.35310 0.36339 0.37275 0.37424 0.38327 0.39089 0.39831 0.40567 0.41013 0.41993 0.42775 0.44611 0.45162 0.46550 0.47535 0.49290 0.50702 0.52869 0.54714 0.57460 0.59255 0.61198 0.62027 0.62151 0.62914 0.65107 0.66312 0.66361 0.71799 0.73189 0.76146 0.78400 0.80620 0.81749 0.82947 0.84264 0.87584 0.91716 0.91910 0.92597 0.94485 0.96039 1.01632 1.03130 1.04278 1.08387 1.10777 1.11824 1.13152 1.15532 1.23657 1.24508 1.30400 1.34769 1.48539 1.58401 1.69214 1.74207 22.25015 22.43186 22.44816 22.53427 22.54582 22.57834 22.62837 22.66390 22.67563 22.71702 22.76950 41.44946 41.48974 41.54935 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 C C C C C C C C C C C H H H H H H H H -0.211873 -0.435531 -0.233864 0.110382 0.374921 0.081608 -0.367483 -0.367502 -0.304083 -0.168370 -0.214331 -0.214325 -0.231970 0.077387 0.240831 0.240829 0.283947 0.265635 0.229834 0.229834 0.231150 0.382974 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 C C C C C C C C C C C -0.211873 -0.052557 -0.233864 0.110382 0.374921 0.081608 -0.126652 -0.126673 -0.020136 0.097265 0.015503 0.015509 -0.000821 0.077387 0.00000 -2.34483865e-01 2.84894781e-01 7.63237203e-05 1.65212739e+02 -1.32065612e+01 1.07306855e+02 -3.44372415e-03 -1.43019029e-03 9.27755610e+01 -52.1784 -10.7745 -0.0011 -0.0009 -0.0005 4.8416 8.5635 47.5254 64.8243 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 -52.1695 47.4889 64.8022 108.9493 168.3359 170.5148 282.8348 303.1176 365.6832 396.5338 402.5997 493.4330 557.6173 559.0846 605.3534 617.9201 641.7949 673.3911 684.7708 699.7427 737.1754 766.5703 766.9068 852.2293 871.4477 886.5798 924.6947 937.1012 977.5638 988.6093 993.3243 999.4862 1008.7273 1040.6739 1072.1120 1080.2915 1119.2917 1174.3306 1189.1753 1196.1401 1257.0250 1298.7249 1312.5334 1372.3666 1392.7888 1430.0752 1469.4232 1509.7650 1583.9008 1585.6547 1626.2760 1659.7644 3127.5976 3135.2113 3145.8522 3155.9266 3168.7004 3240.6198 3273.3078 3526.2023 4.1955 10.0136 6.4624 4.7601 5.7182 5.8256 5.1917 7.2336 5.1959 2.8023 6.8498 5.5537 4.0190 1.6637 4.3596 2.3456 4.8625 6.3132 5.9515 1.7697 1.6573 1.8494 3.3267 1.2460 6.3757 1.3524 1.7192 3.5658 1.3921 6.1231 3.8989 1.3804 4.1577 2.0201 2.0946 1.6028 1.8738 1.0535 1.1144 1.5625 4.0738 2.1892 1.3575 7.0850 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