Gaussian 09 GINC-KIMIK2030 CBGUSER 000297988 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.11519999999996 0 1 AuxInfo=1/0/N:14,13,12,9,10,8,6,7,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:23OO1NN2N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s3s4;s4s6;s3;s5s6;s1s2s7;s5s9;s1;s13;s8;s9;s10;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14714.inp" -scrdir="/scratch/" chk=000297988.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 000297988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 12 13 13 13 14 14 14 11 13 11 6 7 9 7 8 10 12 8 10 11 15 12 16 17 20 14 18 19 21 22 23 1.3567 1.4798 1.2188 1.4196 1.4094 1.399 1.3701 1.3679 1.325 1.3967 1.4206 1.4341 1.4713 1.0789 1.3756 1.1014 1.099 1.0974 1.5114 1.1033 1.1033 1.0964 1.1001 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 11 6 6 7 7 10 3 3 8 3 3 4 4 4 6 3 3 12 5 5 6 1 1 2 5 5 9 1 1 1 14 14 18 13 13 13 21 21 22 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 9 9 8 12 8 10 10 4 11 11 6 15 15 12 16 16 6 17 17 2 7 7 9 20 20 14 18 19 18 19 19 21 22 23 22 23 23 116.03 106.934 120.7302 132.3358 107.6282 118.6912 105.4985 117.334 137.1675 109.7548 121.8466 128.3986 110.1845 122.4266 127.3889 117.4843 117.2797 125.236 122.1717 118.617 119.2113 122.8676 112.1858 124.9465 123.5887 114.6569 121.7545 102.9376 107.6181 107.6189 113.945 113.9452 110.1482 111.3478 111.435 111.4344 108.08 108.0798 106.2414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 8 8 7 7 12 12 10 10 3 3 10 10 3 3 8 8 3 3 4 4 3 3 16 16 1 1 1 18 18 18 19 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 7 7 8 8 10 10 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 2 7 14 18 19 8 10 8 10 4 11 4 11 12 16 12 16 3 11 6 15 6 17 9 20 4 15 4 15 5 17 5 17 1 2 1 2 5 20 5 20 21 22 23 21 22 23 21 22 23 -0.0064 179.9952 179.996 -59.3484 59.3397 0.0027 -179.9994 -179.9981 -0.0002 0.0001 179.9956 -179.999 -0.0035 0.0044 -179.9956 -179.9967 0.0033 -0.003 -179.9981 0.0047 179.9986 0.0083 179.9916 -0.0038 179.9962 -0.0046 -179.9981 179.9981 0.0047 -0.0064 -179.9896 179.9906 0.0074 179.9658 -0.0326 -0.0397 179.9619 -0.0026 179.9974 179.9975 -0.0025 179.9965 -59.2456 59.2391 63.7768 -175.4653 -56.9806 -63.7828 56.9752 175.4599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4789 LenP2D= 16457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.39D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.00636 0.01146 0.01499 0.01520 0.01575 0.01649 0.01675 0.01892 0.01916 0.01941 0.02010 0.02055 0.02192 0.02264 0.02276 0.05452 0.05652 0.05814 0.05847 0.11104 0.13447 0.14728 0.15984 0.16000 0.16000 0.16000 0.16029 0.16264 0.21322 0.22319 0.22521 0.23291 0.23858 0.24803 0.24974 0.25000 0.25978 0.27772 0.31497 0.32633 0.33320 0.33330 0.33669 0.33674 0.33804 0.33915 0.34104 0.34137 0.36199 0.36898 0.37919 0.38523 0.39506 0.42831 0.43814 0.44918 0.48803 0.48985 0.49886 0.54600 0.55821 0.85104 RFO step: Lambda=-1.98225786D-06. 1 2 0.00107711 0.00000086 0.00000042 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 A39 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 2.61326 2.83130 2.39490 2.69997 2.65797 2.63765 2.58620 2.59579 2.54393 2.63832 2.68502 2.69657 2.77247 2.05487 2.62235 2.05991 2.06916 2.06438 2.88069 2.08854 2.08854 2.08879 2.08443 2.08443 2.01600 1.86460 2.09769 2.32089 1.86900 2.04122 1.83374 2.05168 2.39777 1.92633 2.12280 2.23405 1.93111 2.12312 2.22896 2.05472 2.03644 2.19203 2.14947 2.04794 2.08578 2.16149 1.96162 2.16008 2.17159 2.02202 2.08958 1.85741 1.88958 1.88958 1.96817 1.96818 1.88793 1.91393 1.93544 1.93543 1.89368 1.89368 1.89064 0.00002 3.14149 -3.14154 -1.02139 1.02149 -0.00010 3.14154 3.14152 -0.00002 0.00000 -3.14157 3.14156 -0.00001 0.00001 -3.14158 -3.14154 0.00005 0.00010 -3.14152 -0.00016 3.14155 -0.00002 -3.14154 0.00000 -3.14158 0.00017 -3.14156 -3.14149 -0.00003 0.00003 3.14154 -3.14150 0.00002 3.14158 -0.00012 0.00002 3.14150 0.00000 3.14158 3.14159 -0.00001 3.14156 -1.05066 1.05059 1.07233 -3.11989 -1.01863 -1.07239 1.01858 3.11983 -0.00037 -0.00007 -0.00009 0.00023 -0.00010 -0.00013 0.00040 -0.00027 0.00029 -0.00042 0.00011 -0.00018 -0.00021 -0.00001 0.00020 -0.00006 -0.00002 0.00003 -0.00010 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00022 0.00005 -0.00011 0.00007 0.00014 0.00005 -0.00001 0.00007 -0.00006 -0.00015 0.00025 -0.00009 -0.00002 0.00005 -0.00003 0.00005 0.00000 -0.00005 -0.00008 -0.00005 0.00013 -0.00001 0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00010 0.00002 0.00002 0.00003 0.00003 0.00001 0.00010 0.00001 0.00001 -0.00005 -0.00005 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00007 0.00031 0.00019 -0.00018 -0.00020 0.00009 -0.00007 0.00036 -0.00025 0.00005 -0.00040 -0.00066 -0.00013 0.00005 0.00020 0.00003 0.00012 0.00008 -0.00004 -0.00004 0.00003 -0.00016 -0.00016 -0.00004 -0.00005 -0.00007 0.00012 -0.00013 -0.00013 -0.00008 0.00010 -0.00003 0.00015 -0.00004 -0.00011 0.00011 -0.00018 0.00007 -0.00004 0.00010 -0.00006 -0.00002 -0.00028 0.00030 -0.00052 0.00075 -0.00023 0.00016 0.00014 -0.00030 0.00011 -0.00002 -0.00002 0.00002 0.00002 -0.00012 -0.00015 0.00005 0.00005 -0.00005 -0.00005 0.00014 0.00001 0.00000 0.00001 0.00009 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00013 -0.00006 -0.00019 0.00006 0.00006 -0.00006 0.00019 -0.00071 -0.00025 -0.00008 0.00058 -0.00013 -0.00022 0.00083 -0.00055 0.00043 -0.00090 0.00024 -0.00032 -0.00034 0.00007 0.00044 -0.00032 -0.00010 0.00001 -0.00038 -0.00008 -0.00008 -0.00004 0.00007 0.00007 0.00086 0.00029 -0.00050 0.00020 0.00063 0.00019 -0.00006 0.00035 -0.00029 -0.00066 0.00107 -0.00041 -0.00020 0.00042 -0.00021 0.00023 0.00003 -0.00026 -0.00027 -0.00038 0.00065 0.00020 0.00000 -0.00020 0.00001 -0.00003 0.00002 -0.00069 -0.00014 -0.00014 0.00023 0.00022 0.00046 0.00070 0.00001 0.00001 -0.00021 -0.00021 -0.00032 -0.00020 0.00027 0.00001 -0.00019 0.00021 0.00028 0.00013 0.00018 0.00003 0.00000 -0.00010 0.00011 0.00001 0.00000 0.00002 -0.00013 -0.00010 -0.00029 -0.00018 0.00048 0.00013 0.00006 -0.00015 -0.00002 -0.00005 -0.00047 -0.00009 -0.00028 0.00011 -0.00006 0.00015 -0.00028 -0.00007 -0.00015 0.00032 -0.00028 0.00019 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00021 -0.00018 0.00049 0.00068 0.00029 -0.00047 -0.00028 -0.00067 -0.00068 -0.00018 0.00023 0.00076 -0.00031 -0.00042 0.00092 -0.00063 0.00079 -0.00115 0.00029 -0.00072 -0.00101 -0.00006 0.00049 -0.00013 -0.00007 0.00013 -0.00029 -0.00012 -0.00012 -0.00002 -0.00009 -0.00009 0.00082 0.00024 -0.00056 0.00032 0.00051 0.00006 -0.00014 0.00045 -0.00031 -0.00051 0.00103 -0.00052 -0.00010 0.00024 -0.00014 0.00019 0.00013 -0.00032 -0.00030 -0.00065 0.00095 -0.00032 0.00075 -0.00043 0.00017 0.00011 -0.00028 -0.00058 -0.00015 -0.00015 0.00025 0.00024 0.00034 0.00055 0.00006 0.00006 -0.00026 -0.00026 -0.00018 -0.00019 0.00026 0.00001 -0.00010 0.00014 0.00026 0.00012 0.00018 0.00003 0.00000 -0.00010 0.00010 0.00001 0.00000 0.00002 -0.00012 -0.00010 -0.00028 -0.00017 0.00045 0.00012 0.00005 -0.00014 -0.00002 -0.00005 -0.00045 -0.00009 -0.00026 0.00010 -0.00006 0.00013 -0.00026 -0.00007 -0.00013 0.00032 -0.00025 0.00020 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00008 -0.00006 0.00043 0.00050 0.00036 -0.00041 -0.00034 -0.00048 2.61258 2.83112 2.39513 2.70073 2.65766 2.63723 2.58712 2.59517 2.54472 2.63717 2.68531 2.69586 2.77146 2.05482 2.62283 2.05979 2.06910 2.06451 2.88040 2.08842 2.08842 2.08877 2.08434 2.08434 2.01682 1.86485 2.09713 2.32121 1.86950 2.04127 1.83360 2.05214 2.39745 1.92582 2.12384 2.23353 1.93102 2.12335 2.22881 2.05491 2.03657 2.19170 2.14917 2.04729 2.08673 2.16118 1.96237 2.15964 2.17175 2.02213 2.08930 1.85683 1.88943 1.88943 1.96842 1.96842 1.88827 1.91448 1.93550 1.93549 1.89342 1.89342 1.89046 -0.00017 -3.14143 -3.14153 -1.02149 1.02162 0.00016 -3.14152 -3.14149 0.00001 0.00001 3.14152 -3.14152 0.00000 0.00000 -3.14157 3.14152 -0.00005 -0.00018 3.14150 0.00029 -3.14152 0.00004 3.14151 -0.00002 3.14156 -0.00028 3.14154 3.14143 0.00007 -0.00004 -3.14151 3.14143 -0.00005 3.14145 0.00020 -0.00023 -3.14149 0.00000 -3.14158 3.14156 -0.00001 3.14157 -1.05057 1.05054 1.07276 -3.11939 -1.01828 -1.07279 1.01824 3.11935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000101 0.004794 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820405e-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 R24 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 12 13 13 13 14 14 14 11 13 11 6 7 9 7 8 10 12 8 10 11 15 12 16 17 20 14 18 19 21 22 23 1.3829 1.4983 1.2673 1.4288 1.4065 1.3958 1.3686 1.3736 1.3462 1.3961 1.4209 1.427 1.4671 1.0874 1.3877 1.0901 1.095 1.0924 1.5244 1.1052 1.1052 1.1053 1.103 1.103 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 A38 A39 11 6 6 7 7 10 3 3 8 3 3 4 4 4 6 3 3 12 5 5 6 1 1 2 5 5 9 1 1 1 14 14 18 13 13 13 21 21 22 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 9 9 8 12 8 10 10 4 11 11 6 15 15 12 16 16 6 17 17 2 7 7 9 20 20 14 18 19 18 19 19 21 22 23 22 23 23 115.5085 106.8339 120.1888 132.9773 107.0855 116.9532 105.0653 117.5528 137.3819 110.3706 121.6277 128.0017 110.6446 121.6456 127.7098 117.7271 116.6791 125.5938 123.1553 117.3384 119.5063 123.8443 112.3924 123.7632 124.4228 115.8531 119.7242 106.422 108.2649 108.2651 112.7679 112.7682 108.1705 109.66 110.8924 110.892 108.4999 108.5 108.3255 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D46 D47 D48 D49 13 13 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 8 8 7 7 12 12 10 10 3 3 10 10 3 3 8 8 3 3 4 4 3 3 16 16 1 1 1 18 18 18 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 7 7 8 8 10 10 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 2 7 14 18 19 8 10 8 10 4 11 4 11 12 16 12 16 3 11 6 15 6 17 9 20 4 15 4 15 5 17 5 17 1 2 1 2 5 20 5 20 21 22 23 21 22 23 21 22 0.0009 -180.0056 -179.997 -58.5214 58.5269 -0.0058 -180.003 -180.0039 -0.0012 0.0003 180.0015 -180.0019 -0.0006 0.0005 -179.9994 180.0029 0.0029 0.0056 180.0042 -0.0094 -180.0026 -0.001 180.0033 0.0003 180.0009 0.0095 180.0021 180.0058 -0.0015 0.0015 -180.0029 180.0054 0.0011 179.9996 -0.0069 0.001 -180.0054 0.0 -180.0007 179.9999 -0.0008 179.9982 -60.1981 60.1947 61.4401 -178.7563 -58.3635 -61.4433 58.3604 -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 0 182.11519999999996 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2.338932 0.000000 3.686855 2.912609 0.000000 2.843587 3.691879 2.278466 0.000000 6.512732 5.359235 2.827560 4.673142 0.000000 4.623216 4.296120 1.428760 2.298246 2.439190 0.000000 2.368667 2.413560 1.406538 1.368560 4.207869 2.276766 0.000000 4.177127 4.600066 2.261743 1.373633 3.828921 1.420852 2.205550 0.000000 4.492366 2.943355 1.395783 3.652833 2.462777 2.448505 2.569678 3.591424 0.000000 5.980869 5.317457 2.442077 3.715276 1.346190 1.426965 3.612502 2.653124 2.791313 0.000000 1.382876 1.267328 2.508998 2.549082 5.282787 3.681543 1.467126 3.640646 3.135714 4.923488 0.000000 5.842979 4.307852 2.382481 4.601781 1.396136 2.759879 3.754657 4.147522 1.387686 2.337778 4.505433 0.000000 1.498260 2.750289 4.941050 4.341720 7.717666 6.022378 3.745618 5.668511 5.487525 7.328954 2.437549 6.874379 0.000000 2.420734 4.239595 6.106771 5.004996 8.930952 7.002472 4.778857 6.378617 6.835513 8.383477 3.704053 8.209350 1.524398 0.000000 4.983135 5.650992 3.325009 2.153288 4.446643 2.256393 3.239594 1.087393 4.610584 3.137838 4.627986 5.006609 6.480043 7.013578 0.000000 4.237014 2.249407 2.121959 4.134387 3.472383 3.414484 2.844593 4.379767 1.090058 3.880737 2.860855 2.207881 4.971932 6.419826 5.446966 0.000000 6.801684 6.346772 3.439300 4.282103 2.089263 2.185003 4.461750 3.011846 3.886200 1.094954 5.850667 3.327964 8.207333 9.162782 3.116566 4.975689 0.000000 2.122313 2.688019 5.109648 4.798870 7.788289 6.275891 4.054097 6.062678 5.486995 7.512592 2.691773 6.856373 1.105209 2.202110 6.925461 4.866811 8.434738 0.000000 2.122315 2.688107 5.109742 4.798959 7.788366 6.275992 4.054184 6.062816 5.487069 7.512680 2.691816 6.856441 1.105208 2.202112 6.925612 4.866873 8.434841 1.790196 0.000000 6.615502 4.809926 3.379436 5.640158 2.114882 3.851757 4.691890 5.238727 2.149961 3.305965 5.241428 1.092421 7.503151 8.911169 6.095121 2.564544 4.194900 7.398443 7.398496 0.000000 3.394466 4.880284 7.040053 6.082232 9.845089 8.015618 5.761390 7.454491 7.649122 9.373801 4.566479 9.035249 2.163180 1.105340 8.112226 7.120570 10.189605 2.551215 2.551238 9.662043 0.000000 2.671520 4.661718 6.230686 4.920768 9.036069 7.005094 4.875306 6.268609 7.064188 8.401868 3.980924 8.408067 2.177091 1.103031 6.814171 6.743754 9.118712 3.114736 2.549497 9.164150 1.792256 0.000000 2.671485 4.661651 6.230573 4.920633 9.035966 7.004961 4.875195 6.268427 7.064102 8.401748 3.980866 8.407980 2.177087 1.103031 6.813966 6.743687 9.118572 2.549507 3.114734 9.164080 1.792257 1.788417 0.000000 1.8852129 0.3747004 0.3138266 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4775 LenP2D= 16391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.982871506591 -661.916397545112 0.066473961480 -662.145513464189 -0.229115919078 -662.146171574166 -0.000658109976 -662.184823004541 -0.038651430376 -662.200498659296 -0.015675654755 -662.201157440365 -0.000658781069 -662.201244312690 -0.000086872325 -662.201250932725 -0.000006620035 -662.201252490233 -0.000001557508 -662.201407424828 -0.000154934595 -662.201407488910 -0.000000064082 -662.201407500684 -0.000000011774 -662.201407574322 -0.000000073638 -662.201407579964 -0.000000005642 -662.201407580247 -0.000000000282 -662.201407580292 -0.000000000045 -662.201407580302 -0.000000000009 -662.201407580 18 6.596267336282e+02 -3.231946194756e+03 1.066722498479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24544689e-01 -1.66342979e-01 4.58757135e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004495929 0.017908124 0.000005624 0.009690319 -0.069872725 -0.000021849 -0.007131260 -0.004447895 -0.000008985 -0.007963681 -0.001924578 0.000012733 0.012961137 -0.014059109 -0.000004769 0.006660911 0.004643021 0.000000883 0.005341735 0.004206769 -0.000003406 0.003188388 -0.008254964 -0.000011455 -0.012194991 -0.006008812 0.000003717 -0.011108574 0.014521871 0.000022582 0.009361729 0.054011368 0.000013693 0.012071157 -0.000687712 -0.000000663 0.001292887 0.003670501 0.000001309 -0.009003278 0.004350775 0.000003169 0.000761273 0.005983570 -0.000000771 0.003965782 0.006765116 -0.000002050 -0.000771054 -0.002481631 -0.000008468 -0.002862109 -0.002728647 0.000846639 -0.002862435 -0.002727048 -0.000847619 -0.004162968 0.001975701 -0.000000787 -0.005011859 -0.003242722 0.000000414 0.001137657 -0.000801763 0.003291063 0.001135162 -0.000799210 -0.003291005 0.069872725 0.012048163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -662.207279386396 -662.207324812080 -0.000045425683 -662.207295395279 0.000029416801 -662.207331999075 -0.000036603796 -662.207487509955 -0.000155510880 -662.207487325320 0.000000184635 -662.207487649456 -0.000000324136 -662.207487659366 -0.000000009911 -662.207487685415 -0.000000026049 -662.207487686129 -0.000000000713 -662.207487686242 -0.000000000114 -662.207487686255 -0.000000000012 -662.207487686257 -0.000000000002 -662.207487686 13 6.592659933852e+02 -3.220614047662e+03 1.061290521294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811286 -18.768512 -14.111619 -14.027579 -14.022515 -10.044122 -9.988850 -9.979324 -9.974587 -9.972494 -9.961236 -9.959964 -9.948395 -9.896687 -1.016866 -0.981691 -0.936389 -0.892925 -0.847591 -0.747046 -0.720430 -0.700061 -0.639776 -0.622280 -0.587836 -0.576891 -0.538888 -0.502656 -0.480788 -0.469793 -0.451666 -0.438934 -0.434717 -0.433819 -0.419842 -0.399755 -0.382873 -0.369179 -0.359823 -0.352580 -0.349606 -0.321883 -0.316963 -0.306301 -0.268505 -0.261607 -0.249875 -0.235386 -0.227259 -0.216493 -0.104716 -0.095944 -0.037325 0.032508 0.046524 0.052315 0.075844 0.084393 0.094155 0.104909 0.109115 0.113605 0.131944 0.142281 0.153507 0.159771 0.161251 0.172791 0.178721 0.185786 0.193856 0.204042 0.220471 0.221467 0.237332 0.251493 0.252169 0.260736 0.269422 0.277815 0.281346 0.293799 0.294152 0.301384 0.320957 0.329819 0.337039 0.344011 0.351621 0.353428 0.372609 0.377511 0.380827 0.389292 0.404911 0.426531 0.434909 0.457413 0.457422 0.458668 0.478663 0.488492 0.502142 0.528185 0.559101 0.577594 0.589632 0.598308 0.612296 0.665690 0.668480 0.676354 0.718328 0.725133 0.750344 0.770441 0.780354 0.809522 0.839048 0.845525 0.854633 0.887907 0.911471 0.930778 0.937674 0.943351 0.988196 1.022288 1.034469 1.062542 1.064580 1.077842 1.091273 1.145821 1.213777 1.215467 1.246579 1.275340 1.303938 1.369625 1.465423 1.518269 1.669746 1.760158 22.281001 22.357208 22.382919 22.490986 22.560809 22.604675 22.621032 22.622048 22.635001 31.411027 31.497397 31.527648 41.507403 41.547181 29.115321 29.117377 22.044172 22.046907 22.046758 15.956685 15.954308 15.954288 15.955454 15.954571 15.959639 15.955729 15.954132 15.956511 2.430223 1.868760 2.788084 1.850463 2.119865 1.767790 1.738171 1.673157 1.711687 1.795287 1.651061 1.597984 1.538783 1.673065 1.635015 1.628580 1.192149 1.399465 1.135938 1.477386 1.813402 1.879823 1.333750 1.530562 1.542337 1.243170 1.344752 1.232558 1.395109 2.100128 1.505666 2.206414 2.113478 2.323394 1.934163 1.489526 1.924033 1.823949 1.807456 2.176212 2.345016 2.008743 1.842242 1.202214 1.382827 1.199608 1.375718 1.807431 1.610847 1.362802 1.489832 1.791809 1.139456 1.676149 1.455740 1.155816 1.659557 1.647620 1.221289 2.009661 1.414484 1.105963 1.940222 2.124433 1.442979 1.537465 1.285362 1.699589 1.264320 1.883020 1.904744 1.812742 1.946228 1.908933 1.359500 1.970505 1.320385 2.233631 2.586939 1.477064 2.369031 2.439016 2.233529 1.918640 2.023239 2.402297 2.350126 2.965930 1.982953 2.883860 2.108384 2.536719 2.542536 2.037721 2.545960 2.208263 2.123525 2.099312 2.634614 2.351301 2.527004 2.648440 2.460388 2.725856 2.717472 2.743385 2.497403 2.850285 2.686281 2.916354 2.857064 2.996108 2.789750 2.781316 2.868844 2.455721 2.824233 2.648123 2.666111 2.965193 2.747915 2.858297 2.897936 2.814681 3.781701 2.967462 3.873083 4.092344 5.043261 5.358639 57.408041 57.405870 57.411659 57.405437 57.399483 57.385950 57.394040 57.385543 57.389213 80.073331 80.067819 80.069754 105.849272 105.840259 6.592659933852D+02 PT519.299S 2018-04-21T02:43:51.000+02:00 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 23 O O N N N C C C C C C C C C H H H H H H H H H -0.222347 -0.253693 -0.259044 -0.022688 0.009895 0.459158 0.025690 -0.434691 -0.140395 -0.433752 0.227857 -0.284003 -0.227241 -0.678479 0.278069 0.305404 0.255375 0.229959 0.229955 0.250333 0.210023 0.237303 0.237314 0.00000 -10.04412 -9.98885 -9.97932 -9.97459 -9.97249 -9.96124 -9.95996 -9.94840 -9.89669 -1.01687 -0.98169 -0.93639 -0.89292 -0.84759 -0.74705 -0.72043 -0.70006 -0.63978 -0.62228 -0.58784 -0.57689 -0.53889 -0.50266 -0.48079 -0.46979 -0.45167 -0.43893 -0.43472 -0.43382 -0.41984 -0.39975 -0.38287 -0.36918 -0.35982 -0.35258 -0.34961 -0.32188 -0.31696 -0.30630 -0.26851 -0.26161 -0.24987 -0.23539 -0.22726 -0.21649 -0.10472 -0.09594 -0.03733 0.03251 0.04652 0.05231 0.07584 0.08439 0.09416 0.10491 0.10912 0.11360 0.13194 0.14228 0.15351 0.15977 0.16125 0.17279 0.17872 0.18579 0.19386 0.20404 0.22047 0.22147 0.23733 0.25149 0.25217 0.26074 0.26942 0.27781 0.28135 0.29380 0.29415 0.30138 0.32096 0.32982 0.33704 0.34401 0.35162 0.35343 0.37261 0.37751 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|23 H 1S|2S 1.13242 0.85922 0.95514 0.90301 0.97081 1.18574 1.25293 0.14352 0.37500 0.45693 1.13252 0.85918 0.97184 0.86896 1.30515 1.03517 1.03671 0.45933 0.21520 0.40176 1.15927 0.83091 0.84142 0.71522 1.00124 1.01194 1.06457 0.11880 0.11109 0.40230 1.15989 0.83018 0.89887 0.76868 1.07314 0.98684 0.82493 0.12507 0.08026 0.27605 1.15984 0.83026 0.89724 0.75377 1.15328 0.92528 0.81887 0.28168 -0.10965 0.28920 1.17438 0.81407 0.77029 0.29922 0.90576 0.83646 0.84407 -0.15229 -0.19530 0.22913 1.17428 0.81417 0.76679 0.32266 0.82076 0.86402 0.90544 -0.00658 0.06583 0.22222 1.17432 0.81417 0.76010 0.52853 0.83600 0.96052 0.81822 0.11399 0.19037 0.23661 1.17439 0.81423 0.77339 0.42982 0.96021 0.84616 0.78591 0.04470 0.11225 0.21036 1.17439 0.81411 0.76601 0.53177 0.92396 0.91992 0.74962 0.18810 0.16255 0.20384 1.17454 0.81398 0.80040 0.21580 0.85137 0.86386 0.75793 0.05914 0.06632 0.16736 1.17439 0.81427 0.76518 0.48432 0.89384 0.92749 0.77615 0.11944 0.09339 0.23089 1.17445 0.81420 0.75138 0.60293 0.72544 0.86854 0.97862 0.01949 0.09155 0.19616 1.17421 0.81436 0.72626 0.68328 0.88229 0.90050 0.93928 0.14806 0.16551 0.23462 0.51165 0.21309 0.50003 0.18718 0.51319 0.22860 0.51280 0.25709 0.51280 0.25709 0.51244 0.23750 0.50717 0.28335 0.50824 0.25677 0.50824 0.25676 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 23 O O N N N C C C C C C C C C H H H H H H H H H -0.234728 -0.285815 -0.256745 -0.023907 0.000229 0.474226 0.050413 -0.432835 -0.151413 -0.434277 0.229298 -0.279330 -0.222751 -0.668375 0.275256 0.312793 0.258210 0.230113 0.230112 0.250065 0.209477 0.234991 0.234993 0.00000 -3.47799569e-01 -1.16408352e-01 2.43428062e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8840 -0.2959 0.0001 0.9322 -75.4079 -79.8935 -81.7042 6.8125 -0.0021 -0.0025 3.5940 -0.8916 -2.7024 6.8125 -0.0021 -0.0025 -107.6219 -2.1545 -0.1423 43.7818 5.1547 -0.0249 -0.7567 -3.2616 -0.0568 0.0010 -3584.2391 -712.5722 -93.8423 127.8557 0.2759 -6.7349 0.0038 0.3608 0.0084 -674.3036 -627.6339 -151.1493 -0.0229 0.1300 -0.0144 0 -662.2074877 3.431E-9 2.121E-4 2.6720294,-0.66289,-2.0091394,5.0649027,-0.0015628,-0.0018415 C01 [X(C9H9N3O2)] -0.3477996 -0.1164084 0.0000243 @ 0.000219107 -0.000357079 0.000003013 0.000023785 0.000090720 0.000004732 -0.000284353 -0.000096718 0.000006446 0.000368828 0.000401259 -0.000017137 -0.000196267 -0.000588117 0.000002440 0.000426793 -0.000129969 -0.000012886 -0.000108896 -0.000837994 0.000009141 -0.000381876 0.000113521 0.000019574 -0.000223992 0.000172686 0.000000240 -0.000292978 0.000505825 -0.000008101 -0.000218777 0.000466787 -0.000011885 0.000469910 0.000295054 0.000000698 -0.000107613 0.000010059 -0.000000104 0.000154924 -0.000137630 0.000000322 0.000033754 -0.000017008 0.000001201 0.000061307 0.000024995 0.000000253 0.000052775 -0.000069562 0.000002485 0.000026574 0.000045669 0.000007183 0.000026139 0.000045606 -0.000006783 0.000010257 -0.000022734 -0.000000658 -0.000023946 0.000067254 0.000000034 -0.000017627 0.000008716 -0.000016770 -0.000017829 0.000008658 0.000016560 182.11519999999996 AuxInfo=1/0/N:14,13,12,9,10,8,6,7,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:23OO1NN2N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s3s4;s4s6;s3;s5s6;s1s2s7;s5s9;s1;s13;s8;s9;s10;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297988 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,13,12,9,10,8,6,7,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:23OO1NN2N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s3s4;s4s6;s3;s5s6;s1s2s7;s5s9;s1;s13;s8;s9;s10;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15088.inp" -scrdir="/scratch/" chk=000297988-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 000297988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000840 0.000213 0.004660 0.001145 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.377620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.8500815633 158 372 158 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 23 23 23 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 0 182.11519999999996 AuxInfo=1/0/N:14,13,12,9,10,8,6,7,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:23OO1NN2N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s3s4;s4s6;s3;s5s6;s1s2s7;s5s9;s1;s13;s8;s9;s10;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338931 0.000000 3.686854 2.912608 0.000000 2.843587 3.691879 2.278466 0.000000 6.512732 5.359235 2.827561 4.673142 0.000000 4.623216 4.296119 1.428761 2.298246 2.439190 0.000000 2.368666 2.413560 1.406538 1.368560 4.207870 2.276766 0.000000 4.177127 4.600065 2.261742 1.373632 3.828921 1.420852 2.205549 0.000000 4.492367 2.943356 1.395783 3.652834 2.462777 2.448505 2.569679 3.591424 0.000000 5.980869 5.317456 2.442077 3.715276 1.346190 1.426965 3.612502 2.653124 2.791313 0.000000 1.382875 1.267329 2.508997 2.549082 5.282787 3.681543 1.467126 3.640645 3.135715 4.923488 0.000000 5.842979 4.307852 2.382481 4.601781 1.396136 2.759879 3.754658 4.147522 1.387686 2.337778 4.505433 0.000000 1.498260 2.750289 4.941049 4.341720 7.717666 6.022378 3.745617 5.668510 5.487526 7.328954 2.437548 6.874380 0.000000 2.420734 4.239595 6.106770 5.004996 8.930952 7.002471 4.778856 6.378617 6.835513 8.383477 3.704053 8.209351 1.524398 0.000000 4.983135 5.650992 3.325009 2.153288 4.446643 2.256393 3.239594 1.087393 4.610584 3.137838 4.627986 5.006609 6.480042 7.013578 0.000000 4.237014 2.249407 2.121959 4.134387 3.472383 3.414484 2.844593 4.379768 1.090059 3.880737 2.860855 2.207882 4.971932 6.419826 5.446966 0.000000 6.801684 6.346772 3.439300 4.282102 2.089263 2.185003 4.461749 3.011846 3.886199 1.094954 5.850667 3.327963 8.207333 9.162781 3.116566 4.975690 0.000000 2.122313 2.688020 5.109648 4.798870 7.788289 6.275891 4.054097 6.062677 5.486996 7.512592 2.691774 6.856373 1.105209 2.202109 6.925461 4.866811 8.434738 0.000000 2.122315 2.688108 5.109742 4.798960 7.788367 6.275992 4.054184 6.062815 5.487070 7.512680 2.691816 6.856442 1.105208 2.202112 6.925612 4.866874 8.434841 1.790196 0.000000 6.615502 4.809926 3.379436 5.640158 2.114882 3.851756 4.691891 5.238727 2.149961 3.305965 5.241428 1.092421 7.503150 8.911169 6.095121 2.564544 4.194900 7.398443 7.398497 0.000000 3.394466 4.880284 7.040053 6.082232 9.845090 8.015618 5.761390 7.454491 7.649122 9.373801 4.566479 9.035249 2.163180 1.105340 8.112226 7.120570 10.189605 2.551214 2.551238 9.662044 0.000000 2.671520 4.661718 6.230686 4.920768 9.036070 7.005094 4.875306 6.268608 7.064189 8.401868 3.980924 8.408067 2.177091 1.103031 6.814171 6.743754 9.118712 3.114736 2.549496 9.164150 1.792256 0.000000 2.671486 4.661651 6.230573 4.920633 9.035967 7.004962 4.875195 6.268427 7.064102 8.401748 3.980867 8.407981 2.177087 1.103030 6.813966 6.743687 9.118573 2.549506 3.114734 9.164080 1.792256 1.788417 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,13,12,9,10,8,6,7,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:23OO1NN2N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s3s4;s4s6;s3;s5s6;s1s2s7;s5s9;s1;s13;s8;s9;s10;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8852133 0.3747004 0.3138266 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4775 LenP2D= 16391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.990867692602 -661.889671449341 0.101196243261 -662.131069515288 -0.241398065948 -662.126612930354 0.004456584934 -662.181137151832 -0.054524221478 -662.206588381392 -0.025451229561 -662.207161039023 -0.000572657631 -662.207324374009 -0.000163334986 -662.207335497246 -0.000011123237 -662.207338739834 -0.000003242588 -662.207485759515 -0.000147019681 -662.207485729285 0.000000030230 -662.207485850018 -0.000000120733 -662.207485890378 -0.000000040361 -662.207485905235 -0.000000014857 -662.207485905984 -0.000000000749 -662.207485906036 -0.000000000052 -662.207485906052 -0.000000000016 -662.207485906055 -0.000000000003 -662.207485906 19 6.592660012841e+02 -3.220614121400e+03 1.061290552647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912384. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 5.59D+02 1.39D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 2.61D+02 3.88D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.35D+00 1.20D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.81D-03 5.58D-03. 56 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 3.36D-07 8.26D-05. 14 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.82D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 2.73D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.701 4.926 133.239 0.000 0.000 57.991 391.001 27.674 313.235 -0.001 -0.001 88.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.300S 2018-04-21T02:47:57.000+02:00 -18.81129 -18.76851 -14.11162 -14.02758 -14.02251 -10.04412 -9.98885 -9.97932 -9.97459 -9.97249 -9.96124 -9.95996 -9.94839 -9.89669 -1.01687 -0.98169 -0.93639 -0.89293 -0.84759 -0.74705 -0.72043 -0.70006 -0.63978 -0.62228 -0.58784 -0.57689 -0.53889 -0.50266 -0.48079 -0.46979 -0.45167 -0.43893 -0.43472 -0.43382 -0.41984 -0.39975 -0.38287 -0.36918 -0.35982 -0.35258 -0.34961 -0.32188 -0.31696 -0.30630 -0.26851 -0.26161 -0.24987 -0.23539 -0.22726 -0.21649 -0.10472 -0.09594 -0.03733 0.03251 0.04652 0.05231 0.07584 0.08439 0.09415 0.10491 0.10912 0.11360 0.13194 0.14228 0.15351 0.15977 0.16125 0.17279 0.17872 0.18579 0.19386 0.20404 0.22047 0.22147 0.23733 0.25149 0.25217 0.26074 0.26942 0.27781 0.28135 0.29380 0.29415 0.30138 0.32096 0.32982 0.33704 0.34401 0.35162 0.35342 0.37261 0.37751 0.38083 0.38929 0.40491 0.42653 0.43491 0.45741 0.45742 0.45867 0.47866 0.48849 0.50214 0.52819 0.55910 0.57759 0.58963 0.59831 0.61230 0.66569 0.66848 0.67635 0.71833 0.72513 0.75035 0.77044 0.78035 0.80952 0.83905 0.84552 0.85463 0.88791 0.91147 0.93077 0.93767 0.94335 0.98820 1.02229 1.03447 1.06254 1.06458 1.07784 1.09127 1.14582 1.21378 1.21547 1.24658 1.27534 1.30394 1.36962 1.46543 1.51827 1.66974 1.76016 22.28100 22.35721 22.38292 22.49099 22.56081 22.60468 22.62103 22.62205 22.63500 31.41103 31.49740 31.52765 41.50740 41.54718 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 23 O O N N N C C C C C C C C C H H H H H H H H H -0.234728 -0.285817 -0.256725 -0.023901 0.000234 0.474217 0.050397 -0.432833 -0.151419 -0.434276 0.229303 -0.279333 -0.222754 -0.668372 0.275254 0.312792 0.258209 0.230114 0.230113 0.250065 0.209476 0.234991 0.234993 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 N N N C C C C C C C C C -0.234728 -0.285817 -0.256725 -0.023901 0.000234 0.474217 0.050397 -0.157579 0.161373 -0.176067 0.229303 -0.029268 0.237472 0.011087 0.00000 3.48546580e-01 -1.14168338e-01 5.04104525e-05 1.99701101e+02 4.92634962e+00 1.33238778e+02 -2.48818530e-04 4.77784998e-04 5.79912976e+01 -7.9633 -6.2982 -0.0009 -0.0007 0.0007 7.3331 39.7889 72.2025 93.1378 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 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|A|A|A 39.5096 72.1423 93.1089 93.7676 145.4926 204.2231 208.5557 241.7375 284.6718 291.0190 375.0700 395.7731 421.8478 510.9365 573.9324 584.5346 639.9827 640.6192 720.8114 750.0035 765.9746 787.0215 799.6051 818.0106 819.8387 842.9403 885.2928 917.0797 956.1799 970.1429 1014.0703 1032.3524 1113.2534 1134.2182 1148.2352 1159.3465 1216.3749 1244.1860 1248.9140 1273.9379 1281.7564 1330.0057 1335.3767 1349.6243 1401.9628 1412.2462 1431.8665 1455.8480 1462.1628 1472.8658 1476.9239 1486.4826 1580.8555 1585.8385 2998.4159 3009.7794 3069.3618 3095.0326 3112.0681 3145.2116 3177.4062 3210.3551 3233.1038 3.7998 2.7767 4.3714 4.2277 3.2133 6.1835 5.3113 1.3224 4.6930 5.7283 3.8893 6.8825 2.9326 6.1828 9.5217 4.5933 7.1696 7.4612 5.9954 4.7329 6.4622 7.7247 1.1029 1.3893 4.2037 1.3981 5.9187 1.4393 1.3142 3.3521 2.4877 4.1482 2.2491 1.4563 2.9897 2.0431 2.3697 2.9338 1.1367 9.0133 2.2265 3.1533 1.5790 1.5862 1.2863 2.0637 4.9975 7.1788 1.0394 1.0772 3.9254 1.0850 11.2317 5.9848 1.0362 1.0580 1.1070 1.0985 1.1023 1.0920 1.0904 1.0993 1.0982 0.0035 0.0085 0.0223 0.0219 0.0401 0.1519 0.1361 0.0455 0.2241 0.2858 0.3224 0.6352 0.3075 0.9510 1.8479 0.9247 1.7301 1.8041 1.8353 1.5686 2.2339 2.8191 0.4155 0.5477 1.6647 0.5853 2.7330 0.7132 0.7079 1.8589 1.5072 2.6048 1.6423 1.1038 2.3224 1.6180 2.0658 2.6758 1.0447 8.6185 2.1552 3.2864 1.6590 1.7023 1.4896 2.4251 6.0368 8.9646 1.3092 1.3768 5.0449 1.4126 16.5378 8.8678 5.4887 5.6466 6.1444 6.1996 6.2902 6.3646 6.4863 6.6751 6.7635 0.7494 1.2101 1.4667 0.0200 6.9644 2.2991 2.5744 1.9924 0.8997 14.7855 8.9150 0.4771 7.9857 0.5886 0.1437 6.0066 16.5806 4.4466 0.2490 9.0730 3.6114 3.9488 3.8338 1.7314 0.7209 76.4779 34.7479 6.4577 1.2489 17.3796 4.3564 239.0719 7.3225 5.8957 290.1719 17.2629 174.3026 32.6742 0.0013 47.6850 32.1601 5.3491 61.1113 23.8702 59.6330 0.1783 212.0600 2.7535 12.0485 0.7288 9.0316 16.3647 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