Gaussian 09 GINC-KIMIK2160 CBGUSER 000122710 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.0882191999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23825.inp" -scrdir="/scratch/" chk=000122710.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 14 15 16 17 17 18 12 12 12 13 13 13 11 14 14 15 17 16 18 12 13 19 15 16 20 18 21 22 1.3507 1.3516 1.3498 1.3517 1.3499 1.3509 1.4242 1.3606 1.2212 1.3328 1.3479 1.3478 1.3479 1.5148 1.514 1.0966 1.4848 1.36 1.0826 1.3775 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 16 7 7 7 12 12 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 14 10 10 15 9 9 18 10 10 17 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 17 18 12 13 19 13 19 19 2 3 11 3 11 11 5 6 11 6 11 11 8 15 15 14 16 16 15 20 20 18 21 21 17 22 22 115.9547 114.7437 116.0692 109.087 108.2265 108.8039 112.552 109.872 108.2204 107.4231 107.8361 111.1507 107.7572 110.7549 111.736 107.7708 107.3865 110.8067 107.8118 111.7606 111.1186 126.0707 110.6643 123.2649 115.2944 124.5168 120.1888 120.7352 115.4578 123.807 121.9741 116.0994 121.9266 121.961 116.1122 121.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 17 17 15 15 18 18 16 16 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 7 7 8 8 9 9 14 14 9 9 21 21 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 11 11 11 14 14 15 15 17 17 16 16 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 12 13 19 8 15 14 16 18 21 15 20 17 22 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 9 16 9 16 10 20 10 20 10 22 10 22 59.1224 -178.1112 -60.7321 30.0017 -149.9437 -179.9887 -0.0202 0.0291 -179.9913 0.0022 -179.9926 0.0071 179.9891 -57.917 61.4203 -178.4343 -178.054 -58.7168 61.4287 61.2756 -179.3871 -59.2417 177.1607 56.9461 -63.5349 -62.2067 177.5787 57.0977 59.4073 -60.8073 178.7117 -0.0915 179.9385 179.9613 -0.0087 0.005 179.9993 179.9721 -0.0336 -0.0241 179.9949 179.9974 0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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= 6786 NPrTT= 36436 LenC2= 5955 LenP2D= 19991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.48D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00439 0.00585 0.00969 0.02002 0.02328 0.02386 0.02402 0.02426 0.02472 0.02557 0.02576 0.04142 0.05155 0.05858 0.07382 0.07907 0.08531 0.08955 0.09096 0.15735 0.15999 0.16040 0.17752 0.19276 0.22304 0.22623 0.23227 0.24149 0.24565 0.24750 0.24991 0.25013 0.25217 0.25603 0.26707 0.27203 0.29501 0.32000 0.32776 0.34101 0.34515 0.35631 0.35650 0.35687 0.39457 0.45599 0.46218 0.50376 0.51996 0.52691 0.54488 0.54646 0.54799 0.54905 0.55514 0.56357 0.58450 0.59971 0.95409 RFO step: Lambda=-3.63863851D-08. 1 2 0.00052144 0.00000018 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.66371 2.64437 2.66351 2.66279 2.66524 2.64341 2.75965 2.68321 2.35720 2.58607 2.57195 2.57929 2.58334 2.91782 2.91656 2.09404 2.82063 2.68615 2.06679 2.68248 2.06804 2.06852 2.00781 2.02496 2.02783 1.88086 1.87789 1.92899 2.00967 1.88257 1.88395 1.87833 1.87248 1.90394 1.88022 1.98920 1.93537 1.87291 1.88086 1.93685 1.87760 1.90234 1.98899 2.14437 1.95363 2.18518 2.08795 2.13287 2.06236 2.12187 2.05025 2.11106 2.12828 2.03632 2.11859 2.13057 2.03549 2.11713 2.04144 -2.06480 -0.01172 0.00490 -3.13704 3.14028 -0.00057 0.00023 -3.14121 -0.00012 3.14149 -0.00022 3.14111 -0.99890 1.10062 -3.05741 -3.09453 -0.99501 1.13016 1.08403 -3.09963 -0.97447 3.10609 1.04717 -1.05013 -1.07984 -3.13876 1.04713 1.02403 -1.03489 -3.13219 0.00907 -3.13323 -3.13288 0.00800 0.00054 -3.14107 -3.14032 0.00125 0.00017 -3.14115 -3.14158 0.00029 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00008 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 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 0.00014 -0.00012 -0.00012 0.00007 -0.00005 0.00005 0.00033 -0.00006 -0.00002 0.00002 0.00001 0.00007 0.00000 0.00001 -0.00011 -0.00001 0.00009 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00013 0.00001 -0.00009 0.00003 0.00007 0.00010 0.00002 0.00002 -0.00011 0.00009 -0.00002 0.00000 -0.00001 -0.00003 -0.00011 0.00000 0.00011 0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00036 0.00033 0.00041 0.00003 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00054 -0.00061 -0.00050 -0.00047 -0.00054 -0.00044 -0.00068 -0.00075 -0.00064 -0.00038 -0.00036 -0.00047 -0.00052 -0.00050 -0.00061 -0.00033 -0.00032 -0.00042 0.00013 0.00014 0.00003 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 0.00003 0.00003 0.00008 -0.00001 -0.00001 0.00009 -0.00006 0.00000 0.00002 -0.00007 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00009 -0.00002 -0.00003 -0.00006 0.00001 -0.00002 0.00004 0.00005 0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00009 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00017 0.00017 0.00009 -0.00004 0.00005 -0.00007 0.00000 -0.00009 -0.00022 0.00000 0.00013 -0.00009 0.00024 -0.00034 -0.00034 -0.00030 -0.00028 -0.00028 -0.00024 -0.00034 -0.00034 -0.00030 -0.00014 -0.00021 -0.00020 -0.00017 -0.00024 -0.00023 -0.00004 -0.00012 -0.00010 -0.00007 -0.00013 0.00003 -0.00004 0.00005 -0.00009 0.00012 -0.00002 0.00014 -0.00020 0.00027 -0.00007 0.00021 -0.00013 -0.00013 0.00015 -0.00011 0.00006 0.00036 -0.00013 0.00002 0.00004 -0.00001 0.00006 -0.00002 0.00000 -0.00011 -0.00002 0.00008 -0.00005 0.00000 0.00003 0.00000 0.00001 -0.00007 0.00000 -0.00001 -0.00014 -0.00005 -0.00013 0.00006 0.00016 0.00008 -0.00002 -0.00004 -0.00009 0.00007 0.00003 0.00005 0.00004 -0.00002 -0.00011 0.00003 0.00012 -0.00005 0.00006 0.00002 -0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00054 0.00050 0.00050 -0.00001 -0.00001 -0.00007 -0.00001 -0.00010 -0.00023 -0.00001 0.00011 -0.00010 0.00022 -0.00088 -0.00095 -0.00080 -0.00075 -0.00082 -0.00068 -0.00102 -0.00109 -0.00095 -0.00051 -0.00057 -0.00067 -0.00068 -0.00074 -0.00084 -0.00037 -0.00043 -0.00053 0.00006 0.00000 0.00005 -0.00001 0.00006 -0.00006 0.00012 0.00000 0.00016 -0.00017 0.00030 -0.00003 2.66392 2.64423 2.66338 2.66294 2.66513 2.64347 2.76001 2.68308 2.35722 2.58610 2.57194 2.57936 2.58333 2.91782 2.91646 2.09402 2.82070 2.68610 2.06679 2.68251 2.06804 2.06852 2.00774 2.02495 2.02782 1.88073 1.87784 1.92886 2.00974 1.88273 1.88404 1.87831 1.87245 1.90385 1.88029 1.98923 1.93542 1.87295 1.88084 1.93674 1.87763 1.90246 1.98894 2.14443 1.95365 2.18510 2.08794 2.13288 2.06237 2.12187 2.05021 2.11110 2.12827 2.03633 2.11858 2.13058 2.03550 2.11711 2.04198 -2.06430 -0.01122 0.00489 -3.13705 3.14022 -0.00058 0.00013 -3.14144 -0.00012 -3.14158 -0.00033 3.14132 -0.99978 1.09967 -3.05821 -3.09528 -0.99583 1.12948 1.08301 -3.10072 -0.97541 3.10558 1.04660 -1.05080 -1.08053 -3.13950 1.04629 1.02365 -1.03533 -3.13272 0.00913 -3.13323 -3.13283 0.00800 0.00060 -3.14113 -3.14020 0.00125 0.00034 -3.14132 -3.14128 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.002001 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.916356e-08 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 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 14 15 16 17 17 18 12 12 12 13 13 13 11 14 14 15 17 16 18 12 13 19 15 16 20 18 21 22 1.4096 1.3993 1.4095 1.4091 1.4104 1.3988 1.4603 1.4199 1.2474 1.3685 1.361 1.3649 1.367 1.544 1.5434 1.1081 1.4926 1.4214 1.0937 1.4195 1.0944 1.0946 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 11 15 16 7 7 7 12 12 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 14 10 10 15 9 9 18 10 10 17 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 17 18 12 13 19 13 19 19 2 3 11 3 11 11 5 6 11 6 11 11 8 15 15 14 16 16 15 20 20 18 21 21 17 22 22 115.0388 116.0214 116.1864 107.7655 107.5954 110.5231 115.1459 107.8631 107.9425 107.6204 107.2854 109.0878 107.729 113.9728 110.8887 107.3098 107.7653 110.9734 107.5785 108.9963 113.9606 122.8636 111.9349 125.2014 119.631 122.2044 118.1646 121.5742 117.4708 120.955 121.9412 116.6728 121.386 122.0724 116.6251 121.3025 -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 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 14 14 14 11 11 17 17 15 15 18 18 16 16 7 7 7 13 13 13 19 19 19 7 7 7 12 12 12 19 19 19 7 7 8 8 9 9 14 14 9 9 21 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 11 11 11 14 14 15 15 17 17 16 16 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 12 13 19 8 15 14 16 18 21 15 20 17 22 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 9 16 9 16 10 20 10 20 10 22 10 116.9657 -118.3042 -0.6715 0.2807 -179.7391 179.925 -0.0328 0.0132 -179.9782 -0.0067 -180.0056 -0.0128 179.9723 -57.233 63.0606 -175.1765 -177.3034 -57.0098 64.7531 62.1104 -177.5959 -55.833 177.9658 59.9986 -60.168 -61.8703 -179.8376 59.9959 58.6723 -59.2949 -179.4615 0.5195 -179.521 -179.5009 0.4586 0.031 -179.9701 -179.9273 0.0716 0.0099 -179.9745 -179.9991 -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 0 270.0882191999999 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.178209 0.000000 2.182521 2.182165 0.000000 4.165772 3.424337 2.674269 0.000000 4.735073 4.119417 4.182849 2.182417 0.000000 4.117066 2.578074 3.400813 2.177877 2.182360 0.000000 2.772660 2.798286 3.593036 3.576587 2.757263 2.807505 0.000000 2.381364 3.919408 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13099 0.86121 1.03240 0.89891 1.28165 1.23806 1.41767 0.40045 0.37700 0.47857 1.13098 0.86123 1.03205 0.89601 1.39105 1.37131 1.17375 0.47731 0.45027 0.32347 1.13098 0.86123 1.03207 0.89660 1.16726 1.35739 1.41101 0.32504 0.44886 0.48353 1.13098 0.86124 1.03162 0.89750 1.13268 1.39229 1.41148 0.30231 0.46902 0.48897 1.13098 0.86123 1.03208 0.89817 1.41647 1.26323 1.25521 0.48637 0.38604 0.38623 1.13098 0.86123 1.03218 0.89723 1.40646 1.34864 1.18067 0.47624 0.43815 0.33502 1.13229 0.85928 0.94729 0.89240 0.97254 1.18976 1.30086 0.12514 0.33773 0.44802 1.13250 0.85913 0.97743 0.85262 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-3.3879 0.9257 -9.6331 -7.2477 1.4175 -2.8723 -8.1471 -2.6775 9.6687 -37.1081 -14.1240 -1.5681 -4.3014 -10.9312 6.2870 -4024.3182 -895.9777 -489.8763 -191.3245 -98.1329 -2.3123 -5.2214 7.7957 -19.1303 -763.9613 -691.5489 -234.2703 52.9661 -7.2211 -13.0598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0882191999999 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266983 0.000000 2.270277 2.268471 0.000000 4.328532 3.587053 2.822730 0.000000 4.811655 4.342258 4.327395 2.270977 0.000000 4.339899 2.849953 3.674727 2.268281 2.266625 0.000000 2.776433 2.915828 3.678147 3.677731 2.798651 2.884222 0.000000 3.592020 4.819835 4.631804 4.674902 3.612372 4.805052 2.343980 0.000000 4.732578 4.905487 6.226565 6.235272 4.792970 4.865850 2.702653 3.636035 0.000000 6.530096 7.399976 8.240453 8.267605 6.576338 7.358535 4.846098 4.256768 2.865443 0.000000 2.407164 2.469408 2.433642 2.434006 2.405887 2.468253 1.460345 2.728771 4.162944 6.153603 0.000000 1.409573 1.399338 1.409471 3.043261 3.811550 3.075729 2.427486 3.779701 4.853254 6.986321 1.544046 0.000000 3.811072 3.050509 3.069142 1.409088 1.410383 1.398835 2.424311 3.793262 4.860795 6.994269 1.543378 2.606017 0.000000 3.362391 4.189564 4.594053 4.619302 3.394949 4.162991 1.419895 1.247376 2.473953 3.770055 2.429791 3.456261 3.464688 0.000000 4.384287 5.064694 5.894088 5.915117 4.430875 5.028087 2.413996 2.435236 1.368488 2.432119 3.750758 4.624941 4.632782 1.492612 0.000000 5.410184 6.394327 7.013653 7.043191 5.449100 6.356498 3.723365 2.892085 2.442677 1.364904 4.925369 5.824271 5.831968 2.500259 1.421449 0.000000 5.945173 6.126154 7.553166 7.562588 6.008631 6.083898 4.063553 4.747729 1.361017 2.438160 5.523870 6.165930 6.173628 3.696202 2.315026 2.723201 0.000000 6.736270 7.261983 8.455259 8.473642 6.793554 7.218711 4.952540 4.997198 2.431376 1.367045 6.378927 7.108679 7.116713 4.203712 2.712489 2.319176 1.419508 0.000000 2.659141 3.384798 2.642321 2.666086 2.635837 3.384801 2.120187 2.213035 4.672453 6.200753 1.108120 2.159091 2.159554 2.462404 3.943809 4.878143 6.003955 6.654810 0.000000 5.554611 6.798887 7.070682 7.107528 5.580147 6.764349 4.106123 2.600625 3.428535 2.106270 5.076173 6.022839 6.029998 2.714969 2.194537 1.093697 3.816817 3.307794 4.785399 0.000000 6.481140 6.356779 8.027757 8.029854 6.549814 6.315007 4.667524 5.695452 2.094562 3.428144 6.102973 6.625015 6.632384 4.564990 3.299879 3.817552 1.094357 2.197885 6.722324 4.911175 0.000000 7.751906 8.235237 9.512122 9.529941 7.811490 8.190961 6.019670 6.068613 3.421073 2.099572 7.456304 8.151818 8.160025 5.298197 3.807101 3.302418 2.197218 1.094613 7.749071 4.193999 2.558163 0.000000 0.7427528 0.2267835 0.2128000 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 6786 NPrTT= 36436 LenC2= 5809 LenP2D= 19303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1164.68651825118 -1164.76591649974 -0.079398248561 -1164.84508602564 -0.079169525898 -1164.15792999461 0.687156031026 -1164.89575772170 -0.737827727090 -1164.96111804060 -0.065360318896 -1164.96729344376 -0.006175403157 -1164.96756275349 -0.000269309734 -1164.96759971630 -0.000036962807 -1164.96761319836 -0.000013482057 -1164.96761207577 0.000001122582 -1164.96761096920 0.000001106569 -1164.96761265948 -0.000001690271 -1164.96761269484 -0.000000035368 -1164.96761277411 -0.000000079263 -1164.96761277613 -0.000000002024 -1164.96761277630 -0.000000000173 -1164.96761277631 -0.000000000006 -1164.96761277631 0.000000000003 -1164.96761278 19 1.162092388628e+03 -5.726108768752e+03 1.910832883759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327811. IVT= 128010 IEndB= 128010 NGot= 2818572288 MDV= 2660620018 LenX= 2660620018 LenY= 2660584233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04289393e-01 -4.10245344e-01 3.61158264e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.022191408 0.039397573 -0.002865427 0.014127473 -0.017607100 -0.044567510 -0.043911100 0.020695331 -0.002923325 -0.046871157 0.018003453 0.000676792 0.004474902 -0.028702105 0.036394190 0.009284099 -0.026118672 -0.039878453 -0.011493987 -0.027566064 -0.013848472 -0.006031822 0.028367151 0.031592696 0.002030422 -0.024648409 -0.014558284 0.017938909 0.010724380 0.001120727 -0.007086787 0.007817498 0.027993186 -0.006887712 -0.015318740 0.011955155 0.021737213 0.013362536 -0.000837611 0.039484739 -0.005916110 0.000800731 -0.049242099 -0.005674185 0.013451297 0.034026652 0.028754080 0.008473631 -0.017169574 -0.024326150 -0.009479698 0.026109277 0.005804825 -0.003143682 -0.005908862 0.007642270 0.003000143 -0.004913959 0.005766472 0.004460241 0.001450891 -0.006884030 -0.004261636 0.006661075 -0.003574003 -0.003554689 0.049242099 0.020753387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.01788207841 -1165.01796019271 -0.000078114301 -1165.01795993514 0.000000257571 -1165.01796056218 -0.000000627045 -1165.01796084201 -0.000000279825 -1165.01796087180 -0.000000029795 -1165.01796087279 -0.000000000987 -1165.01796087309 -0.000000000301 -1165.01796087308 0.000000000016 -1165.01796087 9 1.160240768900e+03 -5.586919294269e+03 1.842570590631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327811. IVT= 128010 IEndB= 128010 NGot= 2818572288 MDV= 2660620018 LenX= 2660620018 LenY= 2660584233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.336149 -24.335882 -24.335612 -24.335317 -24.334877 -24.334669 -18.866224 -18.817860 -14.060967 -14.057340 -10.191378 -10.191349 -10.085019 -10.053551 -10.006243 -9.990793 -9.989968 -9.987604 -1.227588 -1.222729 -1.148732 -1.147397 -1.145562 -1.144985 -1.069472 -0.995415 -0.948689 -0.879404 -0.799853 -0.761221 -0.683257 -0.673541 -0.642903 -0.626105 -0.597757 -0.569148 -0.567819 -0.548628 -0.545328 -0.535785 -0.524453 -0.508915 -0.498052 -0.487125 -0.451678 -0.451404 -0.441981 -0.423941 -0.422134 -0.418149 -0.415987 -0.410005 -0.400301 -0.396264 -0.394672 -0.385387 -0.384562 -0.383433 -0.375195 -0.375116 -0.371294 -0.360635 -0.335928 -0.315349 -0.295554 -0.293064 -0.281643 -0.233283 -0.149054 -0.117838 -0.055907 -0.053657 -0.006864 0.007802 0.014739 0.021170 0.030185 0.042010 0.071502 0.077611 0.096681 0.101437 0.108398 0.119547 0.129977 0.141487 0.158312 0.164480 0.173359 0.207936 0.216676 0.235599 0.235921 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13104 0.86121 1.03344 0.90981 1.29073 1.21571 1.40045 0.42849 0.38562 0.48420 1.13105 0.86120 1.03530 0.90571 1.40582 1.32512 1.17588 0.48750 0.44267 0.35158 1.13105 0.86121 1.03413 0.90876 1.14579 1.35736 1.40246 0.34536 0.46476 0.48725 1.13105 0.86121 1.03419 0.90850 1.12498 1.39934 1.38138 0.33217 0.48511 0.47998 1.13104 0.86121 1.03339 0.90990 1.35164 1.34764 1.20750 0.46124 0.45282 0.38476 1.13105 0.86120 1.03529 0.90600 1.40932 1.25731 1.24015 0.48725 0.39775 0.39593 1.13245 0.85916 0.95497 0.92358 0.94561 1.24031 1.21695 0.15440 0.42052 0.38775 1.13256 0.85911 0.98054 0.85800 1.29188 1.03078 1.04754 0.42945 0.30307 0.27479 1.15985 0.83018 0.89999 0.76673 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-0.141140 -0.121255 -0.235688 -0.207716 0.048709 0.011802 -0.209676 0.393000 0.392319 0.262916 0.019107 -0.301086 -0.285461 -0.220340 0.331335 0.285424 0.258366 0.257927 0.00000 1.42919772e+00 -2.60615720e-01 -1.14004976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6327 -0.6624 -0.2898 3.7039 -96.4542 -101.9355 -103.0602 -8.0800 -9.2224 2.1992 4.0291 -1.4522 -2.5769 -8.0800 -9.2224 2.1992 47.6394 -4.0289 -3.6344 15.0182 -34.6815 -39.9488 7.8149 -3.8967 -3.4037 6.1668 -4512.6302 -789.2373 -717.7216 -14.9313 -293.9734 160.0869 52.7748 -75.9584 50.6757 -839.1886 -857.3685 -245.5850 72.4458 -42.4675 37.9165 0 -1165.0179609 6.902E-9 3.15E-5 2.9955027,-1.0796688,-1.9158339,-6.0073011,-6.8566177,1.6350792 C01 [X(C8H4F6N2O2)] 1.4291977 -0.2606157 -0.114005 @ 0.000040190 0.000053829 -0.000008846 0.000007475 0.000021608 0.000022517 0.000031389 -0.000006659 -0.000005663 -0.000055645 0.000020081 0.000006803 -0.000017230 0.000012074 -0.000031906 0.000000969 0.000000141 -0.000017925 0.000103489 -0.000011042 0.000010590 0.000002839 0.000015037 0.000028984 0.000005505 -0.000004708 -0.000013095 0.000015339 -0.000014368 -0.000003226 -0.000103464 0.000036625 0.000017845 -0.000074413 -0.000063404 -0.000006825 0.000088004 -0.000024362 0.000026456 -0.000047763 -0.000036746 -0.000056643 0.000022007 0.000007316 0.000025362 -0.000026412 -0.000006713 0.000003259 -0.000012797 0.000000639 -0.000005868 0.000006435 0.000021567 0.000002791 0.000011527 -0.000008008 -0.000001359 0.000000860 -0.000002766 0.000001682 0.000002279 -0.000002981 0.000001921 -0.000000583 -0.000007161 0.000003147 270.0882191999999 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000122710 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H4F6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.0882191999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18789.inp" -scrdir="/scratch/" chk=000122710-Freq.chk nprocshared=8 mem=21GB #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 000122710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000118 0.000047 0.081073 0.022802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.816608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.0899901756 188 448 188 68 68 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 0 270.0882191999999 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266983 0.000000 2.270277 2.268471 0.000000 4.328531 3.587052 2.822729 0.000000 4.811655 4.342257 4.327395 2.270977 0.000000 4.339899 2.849952 3.674727 2.268280 2.266625 0.000000 2.776433 2.915828 3.678147 3.677730 2.798650 2.884222 0.000000 3.592021 4.819835 4.631804 4.674902 3.612372 4.805052 2.343979 0.000000 4.732579 4.905488 6.226566 6.235272 4.792970 4.865851 2.702654 3.636035 0.000000 6.530097 7.399977 8.240454 8.267605 6.576338 7.358535 4.846098 4.256768 2.865443 0.000000 2.407164 2.469408 2.433642 2.434005 2.405887 2.468253 1.460345 2.728771 4.162945 6.153604 0.000000 1.409573 1.399338 1.409471 3.043261 3.811550 3.075729 2.427486 3.779701 4.853255 6.986321 1.544046 0.000000 3.811072 3.050508 3.069142 1.409088 1.410383 1.398835 2.424310 3.793262 4.860795 6.994269 1.543378 2.606017 0.000000 3.362392 4.189564 4.594053 4.619302 3.394949 4.162992 1.419895 1.247376 2.473954 3.770055 2.429791 3.456262 3.464688 0.000000 4.384288 5.064694 5.894089 5.915117 4.430875 5.028088 2.413997 2.435236 1.368488 2.432119 3.750758 4.624942 4.632782 1.492613 0.000000 5.410184 6.394327 7.013653 7.043191 5.449099 6.356498 3.723365 2.892084 2.442677 1.364905 4.925369 5.824271 5.831968 2.500259 1.421449 0.000000 5.945173 6.126154 7.553167 7.562588 6.008631 6.083898 4.063553 4.747729 1.361017 2.438160 5.523871 6.165930 6.173628 3.696203 2.315026 2.723202 0.000000 6.736270 7.261983 8.455259 8.473642 6.793554 7.218711 4.952540 4.997198 2.431375 1.367045 6.378927 7.108679 7.116713 4.203712 2.712489 2.319176 1.419508 0.000000 2.659140 3.384797 2.642320 2.666085 2.635837 3.384801 2.120187 2.213035 4.672453 6.200753 1.108119 2.159091 2.159553 2.462404 3.943809 4.878143 6.003955 6.654809 0.000000 5.554611 6.798887 7.070682 7.107528 5.580147 6.764349 4.106122 2.600625 3.428535 2.106270 5.076173 6.022838 6.029997 2.714969 2.194536 1.093696 3.816818 3.307794 4.785399 0.000000 6.481140 6.356779 8.027757 8.029853 6.549814 6.315007 4.667524 5.695452 2.094561 3.428145 6.102973 6.625015 6.632383 4.564990 3.299879 3.817553 1.094357 2.197885 6.722323 4.911175 0.000000 7.751907 8.235237 9.512123 9.529941 7.811489 8.190961 6.019671 6.068613 3.421073 2.099572 7.456304 8.151818 8.160025 5.298197 3.807101 3.302418 2.197217 1.094614 7.749071 4.193999 2.558164 0.000000 C8H4F6N2O2 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 0 270.0882191999999 AuxInfo=1/0/N:18,17,16,15,14,11,12,13,1,2,3,4,5,6,10,9,8,7/E:(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.2,16.2,17.1/rA:22FFFFFFOO1N2N2CCCC3C3C3C3C3HHHH/rB:;;;;;;;;;s7;s1s2s3s11;s4s5s6s11;s7s8;s9s14;s10s15;s9;s10s17;s11;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7427529 0.2267835 0.2127999 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= 6786 NPrTT= 36436 LenC2= 5809 LenP2D= 19303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1164.72168799821 -1164.79530539660 -0.073617398390 -1164.88189629919 -0.086590902592 -1163.91835217641 0.963544122782 -1164.91187142462 -0.993519248211 -1165.01543192164 -0.103560497022 -1165.01731379233 -0.001881870696 -1165.01777211683 -0.000458324493 -1165.01783952495 -0.000067408118 -1165.01785927818 -0.000019753234 -1165.01793910954 -0.000079831363 -1165.01793828565 0.000000823897 -1165.01793956280 -0.000001277152 -1165.01793956593 -0.000000003135 -1165.01793967446 -0.000000108530 -1165.01793967754 -0.000000003076 -1165.01793967779 -0.000000000251 -1165.01793967780 -0.000000000006 -1165.01793967778 0.000000000016 -1165.01793968 19 1.160241045877e+03 -5.586919914851e+03 1.842570939120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327363. IVT= 127562 IEndB= 127562 NGot= 2818572288 MDV= 2660620466 LenX= 2660620466 LenY= 2660584681 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= 17766 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206714. 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= 17766 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= 1.18D-14 1.45D-09 XBig12= 2.64D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.18D-14 1.45D-09 XBig12= 1.30D+02 2.74D+00. 66 vectors produced by pass 2 Test12= 1.18D-14 1.45D-09 XBig12= 1.07D+00 1.38D-01. 66 vectors produced by pass 3 Test12= 1.18D-14 1.45D-09 XBig12= 1.37D-03 4.42D-03. 66 vectors produced by pass 4 Test12= 1.18D-14 1.45D-09 XBig12= 2.85D-07 6.46D-05. 21 vectors produced by pass 5 Test12= 1.18D-14 1.45D-09 XBig12= 4.44D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.45D-09 XBig12= 8.63D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.006 0.086 63.180 -9.558 -0.240 108.747 262.227 0.200 94.303 -16.016 -0.932 251.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.100S 2017-08-27T12:44:36.000+02:00 -24.33615 -24.33587 -24.33561 -24.33530 -24.33487 -24.33467 -18.86622 -18.81787 -14.06096 -14.05733 -10.19137 -10.19135 -10.08502 -10.05354 -10.00624 -9.99079 -9.98996 -9.98760 -1.22758 -1.22272 -1.14873 -1.14739 -1.14556 -1.14498 -1.06947 -0.99542 -0.94868 -0.87940 -0.79985 -0.76122 -0.68325 -0.67354 -0.64290 -0.62610 -0.59775 -0.56914 -0.56781 -0.54862 -0.54533 -0.53578 -0.52445 -0.50891 -0.49805 -0.48712 -0.45168 -0.45141 -0.44199 -0.42394 -0.42213 -0.41814 -0.41598 -0.41000 -0.40029 -0.39626 -0.39467 -0.38539 -0.38456 -0.38343 -0.37519 -0.37511 -0.37129 -0.36064 -0.33593 -0.31535 -0.29556 -0.29307 -0.28164 -0.23328 -0.14905 -0.11784 -0.05591 -0.05363 -0.00686 0.00781 0.01474 0.02117 0.03019 0.04201 0.07151 0.07761 0.09669 0.10145 0.10840 0.11955 0.12999 0.14151 0.15832 0.16448 0.17337 0.20795 0.21669 0.23560 0.23592 0.24632 0.24865 0.25149 0.26403 0.27500 0.28460 0.29032 0.29619 0.30460 0.31335 0.32279 0.33749 0.35925 0.37629 0.37824 0.38829 0.39361 0.39453 0.40923 0.42710 0.43713 0.44244 0.45562 0.48729 0.50209 0.53524 0.56844 0.57717 0.62571 0.63326 0.63887 0.64300 0.65891 0.70982 0.71461 0.72357 0.73952 0.74914 0.76286 0.78413 0.78830 0.78861 0.81472 0.82106 0.85072 0.87453 0.88523 0.89336 0.91657 0.93142 0.95116 0.95767 0.98917 1.00214 1.01834 1.04575 1.06392 1.07913 1.09193 1.11277 1.12541 1.14652 1.16649 1.16937 1.19628 1.22628 1.31186 1.35855 1.49410 1.61463 1.72149 1.76434 1.77781 1.89047 1.90814 2.10193 2.11599 22.18468 22.27774 22.31568 22.34653 22.48454 22.50576 22.55872 22.60753 31.43692 31.49340 41.46024 41.50281 52.86481 52.86980 52.92844 52.93446 53.00576 53.01430 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 F F F F F F O O N N C C C C C C C C H H H H -0.140711 -0.121825 -0.138152 -0.137930 -0.141179 -0.121245 -0.235634 -0.207682 0.048655 0.011778 -0.209444 0.392991 0.392258 0.262791 0.019216 -0.301031 -0.285512 -0.220314 0.331261 0.285401 0.258378 0.257928 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 15 16 17 18 F F F F F F O O N N C C C C C C C C -0.140711 -0.121825 -0.138152 -0.137930 -0.141179 -0.121245 -0.235634 -0.207682 0.048655 0.011778 0.121817 0.392991 0.392258 0.262791 0.019216 -0.015629 -0.027133 0.037614 0.00000 -1.44020039e+00 -3.77655490e-03 2.22928837e-01 1.53006496e+02 8.59491472e-02 6.31798328e+01 -9.55794681e+00 -2.39659311e-01 1.08747090e+02 -7.0350 -0.0007 -0.0004 0.0011 1.0364 7.7216 17.4500 26.2856 33.0616 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 17.4051 25.9972 33.0488 48.3427 53.9660 89.6568 125.0201 135.6387 182.5573 226.7407 239.1483 262.5431 295.5084 297.7365 307.5913 355.1933 409.2394 442.0741 450.6079 462.9243 468.3678 476.9388 570.7786 598.4892 599.2299 640.6575 692.2856 693.9428 764.1918 780.3081 834.1491 847.1188 865.9817 955.3004 963.4834 969.3756 975.5589 976.3812 1014.0663 1015.9652 1050.2115 1071.9786 1093.5964 1155.7412 1200.1658 1202.3483 1238.5363 1256.6278 1289.2898 1308.3911 1355.6122 1383.6661 1432.9024 1501.6635 1520.8658 1645.2201 3021.9670 3146.7200 3165.2660 3171.3544 12.1508 7.6360 11.7378 14.7985 13.0564 9.8338 15.5319 4.5654 11.5951 12.5962 12.9489 16.7683 10.7329 16.7168 6.8414 4.3953 12.1576 9.4090 12.9845 17.3796 13.2311 14.6964 10.7728 9.8794 11.9425 14.4435 6.9247 10.4278 2.4912 8.6046 5.6280 6.9543 1.5257 1.4517 7.2328 1.5276 7.1273 5.9495 12.2813 5.7252 3.4472 8.9538 10.7683 2.1237 8.0255 5.7938 7.3818 3.0681 1.5059 1.4474 1.5017 1.8405 1.9777 7.8630 4.5235 12.3991 1.0825 1.0890 1.0935 1.0996 0.0022 0.0030 0.0076 0.0204 0.0224 0.0466 0.1430 0.0495 0.2277 0.3815 0.4363 0.6810 0.5522 0.8731 0.3814 0.3267 1.1996 1.0834 1.5534 2.1944 1.7101 1.9696 2.0678 2.0849 2.5266 3.4928 1.9553 2.9586 0.8572 3.0868 2.3072 2.9403 0.6741 0.7805 3.9559 0.8457 3.9965 3.3417 7.4410 3.4818 2.2401 6.0622 7.5877 1.6714 6.8109 4.9348 6.6716 2.8545 1.4749 1.4599 1.6259 2.0762 2.3925 10.4469 6.1646 19.7737 5.8245 6.3533 6.4549 6.5156 0.1957 0.3296 0.2369 0.3657 0.8024 0.9897 1.2222 0.0583 4.0876 0.6669 0.9807 0.3010 8.2528 5.2481 0.3278 4.4969 3.7929 14.8502 11.4583 4.1812 6.0980 1.5701 25.2917 0.2971 42.0093 11.9871 7.4056 6.5170 17.3064 2.2136 61.9652 79.9493 21.4272 1.4643 16.7026 0.0672 130.1269 30.5573 2.8602 150.1442 106.6266 580.4531 205.8019 0.4679 172.1945 130.2847 72.4978 75.9508 3.2701 141.5151 46.8872 26.0867 5.0355 2.1396 17.2427 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