Gaussian 09 GINC-KIMIK2069 CBGUSER 000283919 EM64L-G09RevD.01 26-Mar-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 166.11579999999998 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1263.inp" -scrdir="/scratch/" chk=000283919.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 8 3 5 14 8 15 7 20 21 6 7 9 10 8 11 16 12 17 13 18 13 19 22 1.2071 1.4407 1.457 1.0361 1.4421 1.0261 1.4043 1.0152 1.0179 1.4609 1.372 1.4055 1.4058 1.4998 1.3968 1.0919 1.3963 1.0904 1.3986 1.0894 1.3992 1.0893 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 8 7 7 20 2 2 6 5 5 9 4 4 5 1 1 3 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 14 14 8 15 15 20 21 21 6 7 7 9 10 10 5 8 8 3 7 7 11 16 16 12 17 17 13 18 18 13 19 19 12 22 22 105.3003 109.714 112.5558 108.8553 112.8116 119.2639 113.7685 113.2147 111.034 119.6528 110.1622 130.104 119.6398 120.4708 119.889 129.4365 122.1935 108.1654 123.8018 131.3306 104.8552 119.8381 119.9145 120.2445 119.8475 119.9253 120.2246 120.2205 119.7835 119.9958 120.2125 119.8359 119.9515 119.9923 120.018 119.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 14 14 3 3 14 14 2 2 15 15 20 20 21 21 2 2 7 7 2 2 6 6 5 5 10 10 5 5 9 9 4 4 5 5 6 6 16 16 6 6 17 17 9 9 18 18 10 10 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 15 8 15 6 7 6 7 1 7 1 7 5 8 5 8 9 10 9 10 4 8 4 8 11 16 11 16 12 17 12 17 1 3 1 3 13 18 13 18 13 19 13 19 12 22 12 22 11 22 11 22 -16.7955 -151.5459 -138.1591 87.0905 -169.9898 12.9588 -50.4967 132.4519 -166.8892 14.2605 -35.5144 145.6353 -37.6409 148.1991 -165.6384 20.2016 141.0509 -39.1716 -42.5686 137.2089 -179.0439 -4.2434 4.3066 179.1071 179.6763 -0.9421 -0.1025 179.2791 -179.6817 -0.2669 0.0952 179.51 -9.5925 169.1351 175.1517 -6.1206 0.0415 179.9054 -179.3381 0.5258 -0.0268 179.849 -179.4399 0.436 0.027 179.9998 -179.8366 0.1361 -0.0344 179.9929 -179.9101 0.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 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= 4656 NPrTT= 24171 LenC2= 4360 LenP2D= 15345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.86D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00863 0.01044 0.01442 0.01567 0.01663 0.01795 0.01827 0.01980 0.02043 0.02076 0.02104 0.02108 0.02112 0.02123 0.02160 0.02294 0.03960 0.04279 0.10010 0.13131 0.15626 0.15682 0.15998 0.15999 0.16008 0.16053 0.16122 0.21858 0.21997 0.22486 0.23823 0.24697 0.24941 0.24991 0.26060 0.26413 0.31192 0.34588 0.34744 0.34849 0.34888 0.34926 0.35610 0.36674 0.37442 0.39415 0.41468 0.41629 0.42197 0.43457 0.44512 0.44794 0.45096 0.45192 0.45869 0.45894 0.48084 0.51098 0.77345 RFO step: Lambda=-2.36516820D-07. 1 2 3 0.00127580 0.00000145 0.00000000 0.00000461 0.00000448 0.00000448 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.40048 2.70257 2.72977 1.95074 2.66351 1.92943 2.61424 1.91858 1.92899 2.76346 2.63051 2.69579 2.69539 2.79503 2.66374 2.07122 2.66417 2.07103 2.67483 2.07090 2.67426 2.07090 2.06985 1.84497 1.95336 2.00048 1.93521 2.06107 2.13999 2.12977 2.02647 2.08097 2.08209 1.89990 2.30092 2.11169 2.10541 2.06596 2.31710 2.06374 1.90035 2.21427 2.23888 1.82908 2.10596 2.08989 2.08600 2.10662 2.07980 2.09613 2.10243 2.08757 2.09308 2.10181 2.08838 2.09292 2.08352 2.09947 2.10019 -0.17109 -2.77219 -2.36017 1.32192 -3.03569 0.12826 -0.87601 2.28795 -2.95386 0.14363 -0.38142 2.71607 -0.18211 2.88324 -2.99976 0.06559 2.74589 -0.37834 -0.42411 2.73485 3.02736 -0.04326 -0.08806 3.12451 -3.13645 -0.05058 -0.01185 3.07403 3.12876 -0.05134 0.00409 3.10717 -0.04594 3.14060 3.03652 -0.06013 0.00918 3.13543 -3.07682 0.04942 0.00642 3.13473 -3.09631 0.03201 0.00147 3.14024 -3.12473 0.01404 -0.00923 3.13518 -3.13751 0.00691 0.00026 0.00002 -0.00006 -0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00000 0.00010 0.00001 0.00000 -0.00011 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00054 0.00007 -0.00002 0.00005 0.00009 0.00000 -0.00005 -0.00002 -0.00001 0.00010 0.00004 0.00005 -0.00002 -0.00031 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00016 -0.00013 -0.00014 0.00005 -0.00040 -0.00003 0.00013 0.00033 -0.00008 0.00006 0.00000 -0.00007 -0.00006 0.00014 0.00000 0.00005 -0.00007 -0.00006 -0.00008 0.00013 -0.00006 -0.00012 0.00017 -0.00010 -0.00031 0.00041 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00009 -0.00004 -0.00006 -0.00053 0.00036 -0.00021 0.00069 -0.00059 0.00051 -0.00094 0.00016 0.00044 0.00037 -0.00032 -0.00039 0.00239 0.00196 0.00054 0.00011 -0.00016 -0.00018 -0.00156 -0.00159 -0.00069 -0.00030 0.00060 0.00100 -0.00018 -0.00043 -0.00016 -0.00041 0.00032 0.00034 0.00029 0.00032 0.00022 0.00029 -0.00012 -0.00005 -0.00005 -0.00028 0.00021 -0.00002 -0.00023 -0.00035 -0.00024 -0.00036 0.00012 0.00002 0.00035 0.00025 0.00002 0.00012 0.00014 0.00024 0.00000 0.00010 -0.00008 -0.00007 -0.00008 0.00006 -0.00018 -0.00009 -0.00013 -0.00005 0.00015 -0.00003 0.00002 -0.00015 0.00000 -0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00010 0.00001 0.00015 0.00003 -0.00034 -0.00038 0.00027 0.00019 0.00027 0.00000 0.00005 -0.00005 0.00002 0.00002 -0.00004 -0.00006 0.00010 -0.00005 -0.00019 0.00018 0.00004 0.00002 0.00006 -0.00007 0.00003 0.00011 -0.00012 0.00000 0.00007 -0.00007 -0.00001 0.00008 -0.00006 0.00001 0.00000 -0.00001 -0.00014 0.00112 -0.00027 0.00100 0.00030 -0.00006 0.00034 -0.00003 -0.00034 0.00028 -0.00165 -0.00103 0.00180 0.00157 -0.00074 -0.00096 -0.00134 -0.00116 -0.00087 -0.00069 0.00002 0.00023 -0.00041 -0.00020 -0.00003 0.00003 -0.00021 -0.00014 -0.00014 0.00005 0.00003 0.00022 0.00048 -0.00014 0.00031 -0.00031 0.00022 0.00037 0.00014 0.00029 0.00013 0.00041 -0.00006 0.00021 -0.00005 -0.00006 -0.00020 -0.00021 -0.00012 -0.00012 -0.00041 -0.00040 0.00054 0.00017 -0.00010 -0.00002 0.00001 0.00006 -0.00022 -0.00011 -0.00014 0.00005 0.00019 0.00003 0.00000 -0.00046 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00018 -0.00015 0.00001 -0.00010 -0.00028 -0.00077 0.00026 0.00035 0.00063 -0.00008 0.00011 -0.00005 -0.00005 -0.00005 0.00010 -0.00006 0.00015 -0.00012 -0.00025 0.00010 0.00017 -0.00005 -0.00006 0.00010 -0.00008 -0.00020 0.00029 -0.00006 0.00010 -0.00004 -0.00002 0.00008 -0.00007 0.00010 -0.00003 -0.00007 -0.00067 0.00148 -0.00047 0.00168 -0.00029 0.00045 -0.00060 0.00013 0.00010 0.00065 -0.00197 -0.00142 0.00418 0.00353 -0.00020 -0.00085 -0.00150 -0.00135 -0.00243 -0.00228 -0.00067 -0.00007 0.00019 0.00079 -0.00021 -0.00040 -0.00036 -0.00055 0.00018 0.00040 0.00033 0.00054 0.00070 0.00015 0.00019 -0.00036 0.00017 0.00009 0.00036 0.00028 -0.00010 0.00006 -0.00030 -0.00015 0.00007 -0.00004 0.00015 0.00004 -0.00011 0.00000 -0.00027 -0.00016 2.40102 2.70275 2.72967 1.95072 2.66352 1.92949 2.61401 1.91847 1.92885 2.76351 2.63071 2.69582 2.69539 2.79457 2.66374 2.07120 2.66415 2.07101 2.67481 2.07089 2.67424 2.07089 2.06985 1.84478 1.95321 2.00049 1.93511 2.06080 2.13922 2.13003 2.02681 2.08160 2.08201 1.90002 2.30087 2.11164 2.10536 2.06605 2.31704 2.06389 1.90023 2.21403 2.23898 1.82924 2.10592 2.08983 2.08610 2.10654 2.07959 2.09642 2.10237 2.08768 2.09304 2.10179 2.08846 2.09286 2.08362 2.09944 2.10012 -0.17177 -2.77070 -2.36065 1.32360 -3.03598 0.12871 -0.87661 2.28808 -2.95376 0.14428 -0.38339 2.71465 -0.17793 2.88676 -2.99995 0.06474 2.74439 -0.37969 -0.42654 2.73257 3.02669 -0.04332 -0.08786 3.12530 -3.13667 -0.05098 -0.01221 3.07348 3.12894 -0.05095 0.00441 3.10771 -0.04524 3.14075 3.03671 -0.06049 0.00935 3.13551 -3.07646 0.04970 0.00632 3.13479 -3.09661 0.03186 0.00154 3.14020 -3.12458 0.01408 -0.00934 3.13519 -3.13777 0.00675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000033 0.005290 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.251327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 8 3 5 14 8 15 7 20 21 6 7 9 10 8 11 16 12 17 13 18 13 19 22 1.2703 1.4301 1.4445 1.0323 1.4095 1.021 1.3834 1.0153 1.0208 1.4624 1.392 1.4266 1.4263 1.4791 1.4096 1.096 1.4098 1.0959 1.4155 1.0959 1.4152 1.0959 1.0953 -DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 5 2 2 8 7 7 20 2 2 6 5 5 9 4 4 5 1 1 3 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 14 14 8 15 15 20 21 21 6 7 7 9 10 10 5 8 8 3 7 7 11 16 16 12 17 17 13 18 18 13 19 19 12 22 22 105.7087 111.9192 114.619 110.8793 118.0909 122.6124 122.0267 116.1081 119.2306 119.2949 108.8564 131.8328 120.9911 120.631 118.3706 132.7602 118.2437 108.8823 126.8685 128.2783 104.7983 120.6628 119.7421 119.5188 120.7002 119.1635 120.0994 120.4602 119.6091 119.9248 120.4247 119.6553 119.9157 119.377 120.291 120.3319 -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 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 14 14 3 3 14 14 2 2 15 15 20 20 21 21 2 2 7 7 2 2 6 6 5 5 10 10 5 5 9 9 4 4 5 5 6 6 16 16 6 6 17 17 9 9 18 18 10 10 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 15 8 15 6 7 6 7 1 7 1 7 5 8 5 8 9 10 9 10 4 8 4 8 11 16 11 16 12 17 12 17 1 3 1 3 13 18 13 18 13 19 13 19 12 22 12 22 11 22 11 -9.803 -158.8347 -135.228 75.7403 -173.9323 7.3489 -50.1916 131.0897 -169.2438 8.2294 -21.8538 155.6195 -10.4341 165.1974 -171.8734 3.7581 157.3277 -21.6772 -24.2996 156.6954 173.4549 -2.4784 -5.0454 179.0213 -179.7056 -2.8978 -0.6787 176.1291 179.2646 -2.9418 0.2341 178.0277 -2.6319 179.9431 173.9797 -3.4453 0.5259 179.6466 -176.2889 2.8318 0.3676 179.6067 -177.4054 1.8338 0.084 179.9225 -179.0339 0.8046 -0.5288 179.6328 -179.7659 -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|-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 0 166.11579999999998 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.490092 0.000000 2.339508 1.440680 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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 -18.73459 -14.05744 -14.04865 -14.00973 -9.99631 -9.94385 -9.94270 -9.92804 -9.91335 -9.91319 -9.91251 -9.91244 -9.91228 -0.97968 -0.93437 -0.84327 -0.79881 -0.75540 -0.70760 -0.68922 -0.68340 -0.58664 -0.56180 -0.53622 -0.52948 -0.49627 -0.47358 -0.46656 -0.43152 -0.42903 -0.41504 -0.40207 -0.38685 -0.38597 -0.37675 -0.35452 -0.34330 -0.31925 -0.31254 -0.30982 -0.29214 -0.24896 -0.23978 -0.21386 -0.20592 -0.16465 -0.06833 -0.04666 -0.01835 0.04074 0.05827 0.07078 0.07378 0.09267 0.09917 0.10531 0.12415 0.12897 0.13568 0.15288 0.15664 0.16710 0.19072 0.20255 0.20758 0.21195 0.22519 0.24458 0.25156 0.26207 0.27465 0.28217 0.29437 0.31967 0.32252 0.33382 0.33566 0.35205 0.36371 0.36519 0.37251 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1.15951 0.83072 0.85207 0.82062 0.83498 1.04663 1.10583 0.08301 0.27739 0.36197 1.15943 0.83086 0.84971 0.75156 0.85332 0.97613 1.19203 0.08643 0.17293 0.47829 1.15923 0.83112 0.83320 0.78590 0.99322 0.97391 1.14253 0.16808 0.24344 0.46632 1.17426 0.81394 0.75228 0.38316 0.92560 0.81547 0.86438 -0.10300 -0.05668 0.24473 1.17431 0.81390 0.75543 0.40535 0.90584 0.90764 0.81742 -0.12044 -0.09121 0.10187 1.17425 0.81407 0.74925 0.37739 0.91516 0.84290 0.85281 0.06945 0.01724 0.24294 1.17446 0.81403 0.79047 0.19495 0.90869 0.83251 0.78334 0.11087 0.13608 0.15317 1.17435 0.81400 0.75194 0.55110 0.93479 0.89979 0.79479 0.08302 0.18503 0.21804 1.17436 0.81399 0.75199 0.54816 0.92901 0.90384 0.79569 0.06375 0.20971 0.21612 1.17439 0.81412 0.75568 0.51282 0.92603 0.90224 0.79320 -0.00075 0.14591 0.20622 1.17439 0.81412 0.75591 0.51283 0.92953 0.89804 0.79376 0.03012 0.10482 0.20865 1.17439 0.81414 0.75628 0.51870 0.94501 0.88379 0.79078 0.15120 0.03167 0.17558 0.49466 0.20049 0.49167 0.18748 0.51547 0.20430 0.51632 0.21888 0.51866 0.24675 0.51884 0.24782 0.50244 0.19784 0.49699 0.18867 0.51872 0.24542 3.9744 -1.1605 0.5852 4.1815 -85.7188 -64.2372 -75.4158 5.8396 -1.0349 3.4220 -10.5948 10.8867 -0.2919 5.8396 -1.0349 3.4220 112.6469 -5.4059 7.3545 -13.8044 -21.4470 7.1041 -5.9101 1.5566 6.5265 -15.3404 -2903.6153 -576.8749 -174.6071 88.9998 3.0061 9.4745 30.5114 -18.4583 6.2765 -468.2720 -499.5099 -112.6622 -21.0622 -15.4372 -11.6082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560318 0.000000 2.397635 1.430141 0.000000 2.929459 3.672674 3.589193 0.000000 3.566598 1.444530 2.291426 2.542891 0.000000 4.981114 2.508466 3.674563 3.308693 1.462360 0.000000 2.475691 2.307407 2.288922 1.383394 1.392008 2.606056 0.000000 1.270281 2.338531 1.409468 2.457226 2.336220 3.780839 1.479065 0.000000 5.629573 3.789096 4.765787 3.319825 2.514332 1.426551 3.166513 4.559816 0.000000 6.020683 2.933600 4.326243 4.649934 2.509664 1.426337 3.826099 4.779639 2.450142 0.000000 7.033284 4.948286 6.061908 4.635524 3.805571 2.464346 4.563461 5.951294 1.409591 2.823535 0.000000 7.350194 4.329460 5.723279 5.664282 3.802943 2.464817 5.043484 6.121494 2.824305 1.409820 2.443654 0.000000 7.796056 5.175053 6.472684 5.666539 4.317013 2.854692 5.350506 6.624512 2.452218 2.451723 1.415457 1.415159 0.000000 4.323195 1.032287 2.052591 4.443953 2.096347 2.771880 3.105488 3.132784 4.014689 2.944274 5.034388 4.230024 5.131441 0.000000 2.749311 2.112556 1.021012 4.485273 3.221860 4.545364 3.238666 2.140155 5.720321 5.004364 6.978470 6.405973 7.280058 2.564429 0.000000 5.243204 4.118804 4.811115 2.706660 2.740515 2.188084 2.908085 4.327360 1.096043 3.446182 2.170416 3.919033 3.440151 4.429476 5.817855 0.000000 5.947146 2.602465 4.005995 5.087225 2.722785 2.181517 4.061438 4.716186 3.442802 1.095943 3.918990 2.176789 3.444010 2.568646 4.493537 4.353225 0.000000 7.672040 5.908783 6.928148 5.071921 4.683509 3.453468 5.244336 6.675457 2.171250 3.919358 1.095872 3.438198 2.179928 6.005358 7.882469 2.491516 5.014856 0.000000 8.182279 4.972163 6.397049 6.673012 4.679789 3.454084 5.974064 6.943445 3.920166 2.171953 3.438229 1.095871 2.179561 4.781946 6.966025 5.014845 2.501842 4.346150 0.000000 3.924124 4.200424 4.388208 1.015271 2.876478 3.190637 2.105761 3.388322 2.865581 4.510380 4.025694 5.323226 5.132297 4.929710 5.306912 2.216211 5.111195 4.347709 6.357691 0.000000 2.553840 4.308849 3.904320 1.020777 3.384524 4.298478 2.049055 2.562832 4.331198 5.612359 5.629036 6.664914 6.679944 5.122676 4.682081 3.651115 5.967166 6.003917 7.657953 1.756396 0.000000 8.882639 6.242859 7.557798 6.674363 5.412329 3.950005 6.428786 7.717674 3.444555 3.444500 2.183397 2.183566 1.095316 6.150092 8.350965 4.343145 4.349134 2.514654 2.514853 6.070908 7.679097 0.000000 2.0522579 0.4677469 0.3883718 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= 145 145 145 145 145 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 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= 4656 NPrTT= 24171 LenC2= 4350 LenP2D= 15290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.826629664218 -586.694403100614 0.132226563604 -586.963208844412 -0.268805743798 -587.002141994067 -0.038933149655 -587.045717918554 -0.043575924487 -587.054157126884 -0.008439208331 -587.055083666886 -0.000926540002 -587.055155917062 -0.000072250176 -587.055168628502 -0.000012711440 -587.055215258042 -0.000046629540 -587.055214951445 0.000000306597 -587.055215543495 -0.000000592051 -587.055215577575 -0.000000034080 -587.055215590620 -0.000000013045 -587.055215594092 -0.000000003472 -587.055215594118 -0.000000000026 -587.055215594136 -0.000000000018 -587.055215594150 -0.000000000013 -587.055215594 18 5.847253936689e+02 -2.839399737214e+03 9.323614548775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56365562e+00 -4.56581970e-01 2.30225933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.077125581 0.033712916 0.016713464 0.008857756 0.006551942 -0.007029052 0.006175161 0.000901891 0.012397239 -0.003367043 -0.008341935 0.009605542 -0.002344226 -0.016243640 0.001252611 -0.013386344 -0.002539251 -0.000188001 -0.016002278 -0.001575540 -0.012332887 0.075348550 -0.027199627 -0.019778098 -0.001895342 0.009668148 -0.002960583 -0.000415551 -0.009315408 0.001988778 0.002867290 0.009460687 -0.004113684 0.005509610 -0.008027992 0.003656339 0.012111231 0.000818131 0.000650242 0.001621803 0.000171061 0.003342019 -0.003683369 0.002823823 -0.001471348 -0.001927608 0.001186489 -0.001082189 -0.002552196 -0.001968753 0.001326976 0.001903753 0.003364713 -0.001867914 0.002556796 -0.003002281 0.001957793 0.010123283 0.005342136 0.000406891 -0.008943558 0.003683471 -0.002656924 0.004567864 0.000529021 0.000182784 0.077125581 0.015806902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.068902661474 -587.068930074812 -0.000027413338 -587.068927001551 0.000003073261 -587.068930446673 -0.000003445122 -587.068930496906 -0.000000050233 -587.068930530058 -0.000000033151 -587.068930532655 -0.000000002597 -587.068930532724 -0.000000000070 -587.068930532728 -0.000000000004 -587.068930532746 -0.000000000018 -587.068930533 10 5.842486005188e+02 -2.829691766850e+03 9.277862339361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 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 -18.728178 -14.064314 -14.059880 -14.011843 -9.994589 -9.949057 -9.946081 -9.931930 -9.915554 -9.915203 -9.915108 -9.913140 -9.913016 -0.968574 -0.916692 -0.839534 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85920 0.97150 0.86347 1.06611 1.23221 1.07668 0.25795 0.43048 0.40121 1.15944 0.83079 0.84660 0.81286 0.83055 1.03349 1.14253 0.08866 0.23403 0.38947 1.15928 0.83105 0.83761 0.72167 0.86716 0.98905 1.20607 0.08545 0.17737 0.47767 1.15903 0.83141 0.81357 0.74843 0.99731 0.96367 1.19429 0.20580 0.21055 0.52169 1.17424 0.81397 0.74931 0.39085 0.92026 0.80152 0.88831 -0.11790 -0.04888 0.25075 1.17435 0.81392 0.75516 0.42637 0.90064 0.91447 0.79365 -0.11887 -0.17794 0.15388 1.17425 0.81407 0.75147 0.36430 0.92163 0.84799 0.84148 0.02050 0.01833 0.21474 1.17447 0.81409 0.78590 0.19344 0.89996 0.82797 0.78624 0.09843 0.12617 0.17807 1.17437 0.81404 0.74971 0.55948 0.92592 0.90804 0.78190 0.08431 0.15911 0.23618 1.17437 0.81405 0.74934 0.55958 0.92172 0.91595 0.77812 0.05705 0.19366 0.23571 1.17442 0.81413 0.75515 0.52750 0.91836 0.91902 0.76615 0.00366 0.12531 0.23115 1.17442 0.81414 0.75525 0.52909 0.92291 0.91551 0.76439 0.03012 0.08586 0.23198 1.17442 0.81418 0.75518 0.52880 0.93785 0.89477 0.77008 0.14884 0.00041 0.22054 0.49423 0.20084 0.48845 0.18031 0.51682 0.24589 0.51520 0.22999 0.51601 0.25626 0.51599 0.25662 0.49425 0.19046 0.48503 0.17964 0.51559 0.25279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C H H H H H H H H H -0.291335 -0.368414 -0.352380 -0.645738 0.177586 0.364375 0.031224 0.115246 -0.393054 -0.399555 -0.234851 -0.223662 -0.245053 0.304923 0.331240 0.237288 0.254803 0.227725 0.227389 0.315290 0.335329 0.231623 0.00000 1.46706562e+00 -4.40786349e-01 -7.51429694e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7289 -1.1204 -0.1910 3.8983 -87.5035 -58.9055 -79.0847 6.4438 -0.3157 2.5703 -12.3389 16.2590 -3.9201 6.4438 -0.3157 2.5703 118.3395 1.9269 1.5383 -17.4455 -25.9621 4.5129 -8.4091 -1.4273 1.9810 -10.6104 -3028.4378 -566.6888 -123.3744 114.9907 0.2438 19.0606 28.9433 -8.6398 8.7958 -471.8733 -519.0046 -131.3861 -16.8910 -9.9034 0.5340 0 -587.0689305 4.568E-9 6.722E-5 -9.1736995,12.0882037,-2.9145042,4.7908082,-0.2347007,1.9109757 C01 [X(C9H9N3O1)] 1.4670656 -0.4407863 -0.075143 @ -0.000249316 0.000080778 -0.000009123 0.000085961 -0.000007940 0.000028234 0.000008734 0.000053422 -0.000132552 -0.000005800 -0.000020781 0.000080825 0.000004197 -0.000116003 -0.000032373 -0.000001695 0.000001115 0.000018820 -0.000174734 0.000099015 -0.000028645 0.000341969 -0.000040662 0.000079696 -0.000001256 0.000014084 -0.000014352 0.000004676 -0.000008077 0.000011584 0.000000355 0.000000406 -0.000009051 -0.000008163 -0.000000808 0.000018029 -0.000013033 -0.000005571 -0.000005661 -0.000019924 0.000012256 0.000030387 -0.000015623 0.000010801 0.000057173 0.000016231 -0.000021706 -0.000015817 -0.000008069 0.000003361 -0.000004573 0.000010323 -0.000009961 0.000002531 0.000004124 0.000001152 -0.000006127 -0.000015014 -0.000017832 -0.000044758 0.000036752 -0.000020242 -0.000024836 -0.000000696 -0.000006804 0.000000588 166.11579999999998 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000283919 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1817.inp" -scrdir="/scratch/" chk=000283919-Freq.chk nprocshared=4 mem=3GB #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 000283919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000343 0.000067 0.006114 0.001900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.363353e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.5879804467 148 348 148 46 46 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 0 166.11579999999998 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560318 0.000000 2.397635 1.430141 0.000000 2.929459 3.672675 3.589194 0.000000 3.566597 1.444530 2.291426 2.542891 0.000000 4.981114 2.508466 3.674563 3.308694 1.462361 0.000000 2.475690 2.307408 2.288923 1.383394 1.392008 2.606057 0.000000 1.270281 2.338531 1.409468 2.457227 2.336219 3.780839 1.479065 0.000000 5.629573 3.789097 4.765787 3.319825 2.514332 1.426551 3.166514 4.559816 0.000000 6.020683 2.933599 4.326243 4.649934 2.509664 1.426336 3.826099 4.779639 2.450141 0.000000 7.033284 4.948286 6.061908 4.635523 3.805571 2.464346 4.563462 5.951294 1.409591 2.823535 0.000000 7.350194 4.329460 5.723278 5.664282 3.802943 2.464816 5.043484 6.121493 2.824305 1.409820 2.443655 0.000000 7.796056 5.175053 6.472684 5.666540 4.317014 2.854692 5.350507 6.624512 2.452218 2.451723 1.415458 1.415159 0.000000 4.323195 1.032286 2.052591 4.443953 2.096347 2.771880 3.105488 3.132783 4.014689 2.944275 5.034388 4.230024 5.131442 0.000000 2.749310 2.112556 1.021011 4.485274 3.221860 4.545364 3.238666 2.140155 5.720321 5.004364 6.978470 6.405972 7.280058 2.564429 0.000000 5.243203 4.118804 4.811115 2.706660 2.740515 2.188085 2.908085 4.327360 1.096044 3.446181 2.170416 3.919033 3.440151 4.429475 5.817854 0.000000 5.947145 2.602465 4.005994 5.087225 2.722785 2.181517 4.061439 4.716185 3.442803 1.095944 3.918991 2.176789 3.444011 2.568646 4.493536 4.353226 0.000000 7.672040 5.908784 6.928149 5.071921 4.683510 3.453468 5.244337 6.675458 2.171250 3.919358 1.095872 3.438198 2.179929 6.005358 7.882469 2.491517 5.014857 0.000000 8.182279 4.972163 6.397049 6.673013 4.679790 3.454084 5.974065 6.943446 3.920166 2.171954 3.438229 1.095872 2.179561 4.781947 6.966025 5.014846 2.501843 4.346151 0.000000 3.924124 4.200425 4.388208 1.015271 2.876478 3.190637 2.105761 3.388323 2.865581 4.510380 4.025694 5.323226 5.132297 4.929711 5.306912 2.216211 5.111195 4.347709 6.357691 0.000000 2.553840 4.308849 3.904320 1.020776 3.384524 4.298478 2.049055 2.562833 4.331198 5.612358 5.629035 6.664914 6.679944 5.122676 4.682081 3.651114 5.967165 6.003917 7.657953 1.756396 0.000000 8.882638 6.242859 7.557798 6.674363 5.412329 3.950004 6.428786 7.717673 3.444555 3.444500 2.183398 2.183567 1.095315 6.150092 8.350965 4.343145 4.349134 2.514654 2.514853 6.070908 7.679096 0.000000 C9H9N3O 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 0 166.11579999999998 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22O1NNNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s2;s5;s4s5;s1s3s7;s6;s6;s9;s10;s11s12;s2;s3;s9;s10;s11;s12;s4;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0522574 0.4677469 0.3883718 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= 4656 NPrTT= 24171 LenC2= 4350 LenP2D= 15290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.834196306049 -586.575204275014 0.258992031036 -586.933896541761 -0.358692266747 -587.056880581816 -0.122984040055 -587.057988635964 -0.001108054148 -587.068283365337 -0.010294729373 -587.068847245940 -0.000563880603 -587.068907083649 -0.000059837709 -587.068915716803 -0.000008633154 -587.068916318309 -0.000000601507 -587.068925201801 -0.000008883492 -587.068925237275 -0.000000035473 -587.068925252463 -0.000000015188 -587.068925324209 -0.000000071747 -587.068925344505 -0.000000020295 -587.068925345231 -0.000000000727 -587.068925345269 -0.000000000038 -587.068925345274 -0.000000000005 -587.068925345 18 5.842486178450e+02 -2.829691756064e+03 9.277862324269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 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= 6.80D-15 1.45D-09 XBig12= 7.62D+02 2.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.69D+02 2.58D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 6.50D-01 9.46D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 5.35D-04 1.89D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 1.47D-07 5.11D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.93D-11 3.70D-07. 1 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.65D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.852 13.640 128.201 -1.755 3.406 55.335 442.250 85.717 302.983 -8.940 9.081 86.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.700S 2018-03-26T20:14:25.000+02:00 -18.72818 -14.06431 -14.05988 -14.01184 -9.99459 -9.94906 -9.94608 -9.93193 -9.91555 -9.91520 -9.91511 -9.91314 -9.91302 -0.96857 -0.91669 -0.83953 -0.79107 -0.76069 -0.70915 -0.68326 -0.68226 -0.58843 -0.56107 -0.54462 -0.53341 -0.50820 -0.48387 -0.46765 -0.43874 -0.43254 -0.41260 -0.39889 -0.38609 -0.38478 -0.37747 -0.34627 -0.33809 -0.31888 -0.30887 -0.30209 -0.29612 -0.24654 -0.23583 -0.20588 -0.20338 -0.16115 -0.07143 -0.04766 -0.01271 0.03858 0.05210 0.06556 0.06894 0.09456 0.09787 0.10469 0.12446 0.12965 0.13240 0.15434 0.16047 0.16872 0.18475 0.20061 0.20811 0.21224 0.22433 0.24239 0.24926 0.26090 0.27602 0.28142 0.28984 0.32307 0.32558 0.33034 0.33459 0.35166 0.36039 0.36357 0.37313 0.37658 0.39088 0.39443 0.40622 0.41665 0.42767 0.43420 0.43432 0.45016 0.45720 0.47121 0.48417 0.48916 0.49735 0.51778 0.53777 0.55661 0.57071 0.57954 0.60448 0.62440 0.63745 0.65325 0.65783 0.69465 0.72480 0.72956 0.77083 0.79242 0.80783 0.81913 0.83776 0.86258 0.89973 0.91247 0.93428 0.94954 0.95564 0.99006 1.01453 1.02796 1.04265 1.09957 1.11363 1.12555 1.17365 1.20415 1.26056 1.30961 1.32158 1.42393 1.48065 1.50994 1.71174 22.25879 22.46398 22.52370 22.54579 22.59312 22.65533 22.67544 22.74502 22.77413 31.42202 31.48613 31.50101 41.57584 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C H H H H H H H H H -0.291334 -0.368419 -0.352380 -0.645741 0.177604 0.364385 0.031216 0.115246 -0.393067 -0.399552 -0.234849 -0.223665 -0.245054 0.304924 0.331240 0.237289 0.254803 0.227724 0.227390 0.315289 0.335328 0.231623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.291334 -0.063496 -0.021140 0.004876 0.177604 0.364385 0.031216 0.115246 -0.155778 -0.144749 -0.007125 0.003725 -0.013430 0.00000 -1.46994316e+00 -4.29482896e-01 8.39791385e-02 2.08851640e+02 1.36396132e+01 1.28200589e+02 -1.75522881e+00 3.40564737e+00 5.53348065e+01 -4.3085 -0.0008 -0.0007 -0.0002 6.7850 10.5212 66.7562 76.9502 111.7695 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 66.7532 76.9484 111.7598 189.3715 245.9952 282.1206 309.1233 324.6187 359.4530 366.9184 409.8624 461.9009 492.1293 520.2220 563.0101 583.8607 615.0262 630.2819 700.9188 704.6333 719.9601 731.8018 772.9713 794.6527 856.3513 892.5018 923.4412 977.6797 988.2753 996.0470 1012.3838 1042.0425 1081.3819 1114.4289 1168.9741 1174.1771 1190.8686 1221.4477 1274.0298 1315.6245 1329.0090 1378.0258 1393.9037 1428.7384 1441.1460 1498.2876 1576.6794 1599.4134 1614.2547 1648.6106 1670.4611 3124.2042 3128.6835 3142.2739 3149.6812 3166.3621 3393.7562 3523.9593 3571.8159 3683.5096 4.3862 5.6385 4.9438 6.4756 3.6530 4.9800 5.4708 1.8801 2.0493 3.9934 2.7844 2.9069 1.3625 1.1918 4.3435 3.6780 6.2923 5.9056 4.3477 1.8843 6.3264 4.5750 1.8893 2.3597 1.2470 3.6407 1.4217 1.8373 2.8340 1.3122 2.8985 1.8309 1.6560 3.1462 2.3502 1.0600 1.1276 6.2241 3.3230 1.3524 1.3195 6.0006 1.5273 2.9022 2.4191 3.0648 5.7928 1.4864 5.5673 3.5984 9.1576 1.0846 1.0873 1.0920 1.0965 1.1015 1.0770 1.0468 1.0806 1.1012 0.0115 0.0197 0.0364 0.1368 0.1302 0.2335 0.3080 0.1167 0.1560 0.3168 0.2756 0.3654 0.1944 0.1900 0.8112 0.7387 1.4023 1.3822 1.2585 0.5512 1.9321 1.4435 0.6651 0.8779 0.5388 1.7087 0.7143 1.0347 1.6308 0.7670 1.7503 1.1713 1.1409 2.3022 1.8922 0.8610 0.9421 5.4711 3.1779 1.3792 1.3732 6.7137 1.7484 3.4904 2.9602 4.0537 8.4845 2.2404 8.5475 5.7624 15.0559 6.2376 6.2708 6.3527 6.4092 6.5067 7.3084 7.6590 8.1224 8.8034 1.0944 1.0658 3.1374 2.2328 15.5697 8.2481 11.2563 84.6714 47.7249 4.1165 5.4646 4.9281 156.0911 212.0408 27.7963 21.0927 1.4721 19.2540 35.5867 34.9654 36.9442 81.5843 74.5827 109.4732 1.2709 11.5574 8.9750 0.3616 2.1014 0.8229 15.1286 0.4753 9.4307 2.2287 37.6618 0.5221 2.6092 43.6458 20.6181 2.0666 6.4314 4.4215 2.8267 32.7569 15.8486 12.2403 1.7623 281.1857 9.7260 332.3984 253.8073 5.6334 0.8279 8.8493 34.3674 24.5141 1.6904 91.9221 55.2285 28.9775 8 7 7 7 6 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