Gaussian 09 GINC-KIMIK2031 CBGUSER 000202263 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22005.inp" -scrdir="/scratch/" chk=000202263.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 5 5 6 7 8 7 9 7 10 12 13 9 14 15 11 16 17 18 1.2078 1.2281 1.4767 1.413 1.3833 1.3704 1.3723 1.4666 1.5038 1.1296 1.1174 1.4153 1.0768 1.0796 1.3301 1.0931 1.0833 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 1 1 2 3 3 3 10 10 12 3 3 4 3 3 9 4 4 8 6 6 11 10 10 17 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 9 2 7 7 10 12 13 12 13 13 4 5 5 9 14 14 8 15 15 11 16 16 17 18 18 128.382 125.1668 106.4399 106.0405 125.2055 118.7021 116.0923 111.2547 109.6345 108.6685 109.2664 112.1654 105.6851 110.5715 125.6603 123.7613 106.7431 123.7933 129.4636 110.2024 122.058 127.7395 122.6345 115.1423 122.1978 122.8569 124.4217 112.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 9 9 7 7 1 1 2 2 3 3 12 12 13 13 3 3 14 14 6 6 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 9 9 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 10 12 13 10 12 13 4 5 4 5 9 14 9 14 3 5 8 15 3 4 3 4 11 16 11 16 11 16 4 15 4 15 17 18 17 18 -120.1299 0.8456 115.9026 58.475 179.4505 -65.4925 179.3415 -1.5856 0.5305 179.6035 -179.3311 0.6077 -0.4713 179.4675 -0.3609 -179.455 0.0559 179.9533 173.3309 -7.7131 -6.526 172.43 -143.5001 38.2963 95.3087 -82.8948 -21.5403 160.2562 0.2694 -179.6207 -179.6648 0.4452 -177.7979 1.6465 0.2802 179.7247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3067 LenP2D= 11064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00409 0.00770 0.01108 0.01412 0.01678 0.01872 0.01943 0.03008 0.03043 0.04234 0.05125 0.05239 0.06071 0.09486 0.09919 0.13655 0.15202 0.15865 0.15951 0.16005 0.16114 0.21530 0.22211 0.22895 0.23627 0.24955 0.25741 0.27287 0.30697 0.31741 0.31778 0.32188 0.34284 0.34474 0.35610 0.35738 0.36080 0.36407 0.37514 0.42344 0.44975 0.48050 0.51263 0.59545 0.68302 0.75125 0.96625 RFO step: Lambda=-2.32446111D-08. 1 2 3 0.00191586 0.00000218 0.00000000 0.00000112 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.42520 2.46965 2.82824 2.65432 2.62858 2.55167 2.62031 2.73551 2.85645 2.08361 2.08633 2.65872 2.05333 2.05419 2.56177 2.07828 2.06967 2.07311 2.26600 2.17671 1.84047 1.83040 2.16894 2.06924 2.04498 1.95374 1.87082 1.89637 1.93679 1.94121 1.86106 1.96403 2.16244 2.15647 1.86235 2.12033 2.30051 1.92753 2.11651 2.23914 2.15899 2.02720 2.09525 2.11962 2.12471 2.03879 -2.72376 -0.59616 1.40878 0.42366 2.55127 -1.72698 -3.14008 -0.02135 -0.00346 3.11527 3.13875 -0.00046 0.00180 -3.13741 0.00358 -3.11524 -0.00233 3.13571 2.99648 -0.17046 -0.15141 2.96485 -2.17885 1.02631 2.01500 -1.06302 -0.05375 -3.13177 0.00029 -3.13743 3.13916 0.00144 -3.06954 0.05868 0.00613 3.13435 0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00017 -0.00019 0.00002 0.00005 -0.00006 -0.00003 0.00009 -0.00001 -0.00011 -0.00001 0.00009 -0.00006 0.00011 -0.00006 0.00011 -0.00005 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00246 0.00248 0.00255 0.00223 0.00226 0.00232 -0.00009 -0.00004 0.00010 0.00015 0.00006 0.00001 -0.00012 -0.00017 -0.00004 -0.00009 -0.00004 0.00004 0.00022 0.00027 0.00024 0.00029 -0.00006 -0.00016 0.00003 -0.00007 -0.00012 -0.00022 0.00010 0.00002 0.00016 0.00008 -0.00003 -0.00006 0.00007 0.00004 0.00004 0.00000 -0.00014 0.00006 -0.00006 -0.00005 -0.00005 0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00005 -0.00002 0.00004 0.00001 -0.00007 -0.00001 0.00009 -0.00008 -0.00005 0.00005 0.00000 0.00006 0.00000 -0.00006 -0.00011 0.00010 0.00000 0.00003 -0.00002 -0.00001 0.00051 0.00059 0.00053 0.00055 0.00063 0.00056 -0.00006 -0.00003 -0.00008 -0.00005 0.00007 0.00009 0.00009 0.00012 0.00004 0.00000 0.00003 -0.00012 -0.00038 -0.00034 -0.00034 -0.00031 -0.00067 -0.00046 -0.00076 -0.00055 -0.00070 -0.00049 -0.00008 0.00009 -0.00011 0.00006 0.00025 0.00009 0.00003 -0.00013 0.00006 0.00002 -0.00017 0.00007 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00015 -0.00020 0.00005 0.00003 -0.00009 -0.00004 0.00014 -0.00002 -0.00006 -0.00003 0.00013 -0.00005 0.00004 -0.00007 0.00020 -0.00013 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00007 0.00003 0.00002 -0.00003 0.00000 0.00297 0.00308 0.00308 0.00278 0.00288 0.00289 -0.00014 -0.00007 0.00002 0.00010 0.00013 0.00010 -0.00003 -0.00005 0.00000 -0.00008 -0.00002 -0.00009 -0.00016 -0.00008 -0.00010 -0.00002 -0.00073 -0.00062 -0.00072 -0.00061 -0.00082 -0.00071 0.00003 0.00011 0.00006 0.00014 0.00022 0.00003 0.00010 -0.00009 2.42526 2.46967 2.82807 2.65439 2.62854 2.55165 2.62028 2.73551 2.85645 2.08360 2.08638 2.65871 2.05334 2.05418 2.56177 2.07827 2.06966 2.07312 2.26615 2.17652 1.84051 1.83043 2.16885 2.06920 2.04512 1.95371 1.87076 1.89634 1.93691 1.94115 1.86110 1.96396 2.16264 2.15635 1.86232 2.12035 2.30052 1.92755 2.11651 2.23912 2.15889 2.02727 2.09527 2.11964 2.12468 2.03879 -2.72079 -0.59308 1.41186 0.42644 2.55415 -1.72410 -3.14023 -0.02142 -0.00344 3.11537 3.13888 -0.00036 0.00178 -3.13746 0.00358 -3.11532 -0.00235 3.13562 2.99631 -0.17053 -0.15151 2.96483 -2.17958 1.02569 2.01428 -1.06363 -0.05457 -3.13249 0.00032 -3.13733 3.13922 0.00157 -3.06933 0.05871 0.00623 3.13426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.007492 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.403806e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 6 6 6 8 8 9 10 10 11 11 5 5 6 7 8 7 9 7 10 12 13 9 14 15 11 16 17 18 1.2834 1.3069 1.4966 1.4046 1.391 1.3503 1.3866 1.4476 1.5116 1.1026 1.104 1.4069 1.0866 1.087 1.3556 1.0998 1.0952 1.097 -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|-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 6 6 7 7 1 1 2 3 3 3 10 10 12 3 3 4 3 3 9 4 4 8 6 6 11 10 10 17 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 9 2 7 7 10 12 13 12 13 13 4 5 5 9 14 14 8 15 15 11 16 16 17 18 18 129.8321 124.7164 105.4509 104.8743 124.2713 118.5588 117.1688 111.941 107.1901 108.6542 110.9696 111.2229 106.6307 112.5307 123.8987 123.5569 106.7046 121.4859 131.8093 110.4391 121.2673 128.2932 123.701 116.1503 120.0488 121.445 121.7368 116.814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 9 9 7 7 1 1 2 2 3 3 12 12 13 13 3 3 14 14 6 6 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 9 9 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 10 12 13 10 12 13 4 5 4 5 9 14 9 14 3 5 8 15 3 4 3 4 11 16 11 16 11 16 4 15 4 15 17 18 17 -156.06 -34.1572 80.7173 24.274 146.1767 -98.9487 -179.9134 -1.2234 -0.1982 178.4919 179.8372 -0.0264 0.1033 -179.7604 0.2052 -178.4901 -0.1336 179.6628 171.6855 -9.7665 -8.6749 169.8732 -124.839 58.8032 115.4512 -60.9065 -3.0796 -179.4374 0.0166 -179.7617 179.8606 0.0823 -175.8718 3.362 0.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.0831 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.162734 0.000000 3.618749 2.833733 0.000000 2.813237 3.559394 2.288041 0.000000 1.207809 1.228126 2.561939 2.502528 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-0.01081 -0.00290 -0.00603 0.00007 0.00091 0.00169 -0.00066 -0.00187 -0.00004 0.00012 -0.00004 0.00035 0.00029 0.00067 0.00024 -0.00042 0.00038 0.00080 0.00264 -0.00014 -0.00172 -0.01024 0.00189 0.00249 0.01079 0.01736 -0.00956 0.01676 0.02643 0.02617 0.00995 -0.00116 0.01495 -0.02485 0.03351 0.05859 -0.00758 0.06785 0.00388 0.09408 0.13121 -0.01055 -0.01706 0.02507 0.00425 0.00350 -0.01177 -0.02739 -0.00385 0.03193 0.00576 -0.00247 -0.02951 0.46518 -0.23596 -0.06224 0.03276 -0.47564 0.68465 -0.31933 0.63440 -0.60813 0.89864 0.02465 -0.47172 0.13810 -0.73524 0.56919 -0.36611 0.67927 0.66131 -0.60917 -1.10404 -0.12585 0.06494 0.33428 -0.32339 -0.04407 0.03740 0.14126 -0.08179 -0.14030 0.63450 0.61584 1.06336 0.18988 0.78902 2.01969 -0.05085 0.68525 0.95012 -0.25459 1.17818 -0.75548 -0.34791 -0.41847 -0.48224 -0.11431 0.03099 0.05705 -0.07897 -0.51360 0.19199 -0.64092 0.52505 -0.28849 0.13274 0.29010 0.41228 -1.40541 0.55450 -2.54722 -0.05672 -0.69161 0.32332 -0.72313 2.02160 1.20383 0.13218 0.00611 0.14856 -0.07929 -0.04947 0.00560 0.06489 0.01088 0.05002 -0.00056 -0.02467 -0.01064 -0.00482 0.01602 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00006 -0.00023 0.00000 -0.00027 -0.00040 -0.00012 0.00047 0.00103 -0.00450 0.00480 0.05363 0.06061 -0.04488 0.02449 0.12159 0.05864 0.02206 -0.03656 -0.00046 -0.00604 0.12554 -0.07065 0.00000 -0.00589 -0.13436 0.01891 -0.18787 0.01372 0.01142 -0.01079 0.00096 -0.00030 0.00671 0.00823 -0.00159 -0.00419 -0.00419 -0.00138 -0.01689 -0.01156 0.02162 -0.09061 0.03907 0.03704 0.02265 0.01019 -0.05377 -0.01134 0.02137 -0.06825 -0.08814 0.02569 -0.06947 -0.00081 -0.06164 -0.03013 0.06747 0.06068 0.08945 0.03426 -0.01279 -0.00738 0.02674 -0.02404 0.02767 -0.08707 -0.08051 -0.01249 -0.00386 -0.08265 -0.04596 -0.03333 0.04682 0.02748 0.02386 -0.04445 0.00703 -0.02866 -0.11868 -0.00653 0.00445 -0.01510 -0.02151 -0.03486 -0.02986 0.00307 -0.00506 0.03280 -0.01229 0.13358 -0.25703 0.12828 -0.13421 -0.10853 -0.09785 0.52953 0.07220 -0.68822 -0.85623 -0.80012 -0.16844 -0.06093 0.20390 0.20941 0.09018 0.04259 -0.01054 0.02004 0.01915 -0.00332 0.00169 -0.00289 -0.00682 -0.00058 0.00012 0.00191 -0.00109 -0.00075 0.00000 -0.00008 -0.00011 -0.00022 0.00003 -0.00010 -0.00007 0.00186 -0.00024 -0.00034 0.00154 0.00041 -0.00031 0.00085 0.00026 -0.00009 0.00191 0.01881 -0.01641 0.00433 0.06266 0.02018 0.01016 -0.00317 0.00152 -0.00642 0.05348 -0.02427 -0.00453 0.00142 -0.07003 0.00542 -0.15321 0.01025 0.01432 -0.01780 0.01044 -0.00272 0.00243 -0.00157 -0.00605 0.00855 -0.03459 0.02287 -0.05233 0.21746 -0.02194 -0.62730 -0.00588 0.16889 0.42124 -0.04058 -0.44143 -0.39751 0.50169 -0.79395 -1.23855 0.24303 -0.70769 -0.17969 -0.63625 -0.31411 0.75121 0.63148 1.05573 0.22388 -0.27783 -0.31194 0.52156 -0.09038 0.20468 -0.77922 -0.32653 -0.01003 -0.90591 -0.93344 -1.25625 0.03108 -0.63759 -1.89229 -0.10180 -0.68838 -0.66174 0.24202 -1.34505 0.35473 0.32850 0.17248 0.26013 -0.03109 -0.19237 0.02719 0.17544 -0.09346 -0.18131 -0.36694 0.83671 -0.10990 0.14261 0.39089 -0.20811 -1.04181 -0.22539 1.77683 1.89103 1.84384 0.35498 0.56041 -1.62052 -1.28462 -0.46519 -0.07279 -0.02498 -0.03746 -0.05317 0.00171 -0.05380 0.00613 0.07367 0.00622 0.00912 -0.01029 0.00163 -0.00455 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13262 0.85887 0.98772 0.90850 0.94291 1.33453 1.06576 0.17326 0.39485 0.33462 1.13258 0.85896 0.97806 0.91262 1.15030 1.15838 1.04888 0.30808 0.32290 0.34584 1.15927 0.83100 0.84000 0.68098 0.98094 0.99702 1.08972 0.09570 0.08704 0.38170 1.15986 0.83025 0.89697 0.75697 1.14671 0.89367 0.85204 0.28662 -0.05313 0.26789 1.15948 0.83061 0.90227 0.53231 0.98238 1.01193 0.99831 0.04523 0.18139 0.25361 1.17427 0.81423 0.73313 0.69087 0.80932 0.92863 0.91886 0.08517 0.19204 0.11787 1.17427 0.81447 0.77424 0.22833 0.80138 0.83596 0.92472 0.13036 -0.02952 0.20426 1.17437 0.81426 0.76781 0.43645 0.97222 0.80548 0.82326 0.10286 0.02692 0.22236 1.17436 0.81428 0.76659 0.49089 0.86285 0.92432 0.82134 0.09405 0.11452 0.23148 1.17445 0.81417 0.76321 0.42040 0.93152 0.75723 0.90848 -0.03558 0.23227 0.05114 1.17440 0.81428 0.75532 0.58724 0.94497 0.74645 0.94604 0.11175 0.26692 0.24075 0.48700 0.21959 0.50523 0.25634 0.51241 0.19992 0.51440 0.21744 0.51414 0.23390 0.51720 0.25292 0.51838 0.25318 5.7340 2.9476 -0.1416 6.4488 -70.0694 -65.2231 -61.8161 -2.2523 -0.4391 -1.1958 -4.3665 0.4797 3.8868 -2.2523 -0.4391 -1.1958 54.3172 32.0556 15.1144 0.5306 3.5187 0.2243 2.3322 -4.3576 13.9953 0.3154 -1503.4027 -688.5156 -137.3016 -35.8737 -19.2702 -43.1078 -51.1081 -27.6655 -57.7039 -403.8566 -252.2553 -152.6594 -18.0789 -24.0870 -4.6881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.289951 0.000000 3.649877 2.833178 0.000000 2.814024 3.603038 2.291214 0.000000 1.283362 1.306885 2.517217 2.465690 0.000000 4.441137 2.820063 1.496639 3.747206 3.171139 0.000000 2.349195 2.351821 1.404604 1.350283 1.447571 2.627910 0.000000 4.556898 4.170732 1.390984 2.294488 3.623711 2.558515 2.224584 0.000000 4.149155 4.494908 2.244850 1.386607 3.572859 3.695330 2.169605 1.406935 0.000000 5.809681 4.274694 2.493067 4.714550 4.576536 1.511571 3.829116 2.914374 4.269767 0.000000 6.962170 5.260060 3.599612 5.821267 5.695356 2.529140 4.969541 3.847699 5.251851 1.355633 0.000000 4.096084 2.274006 2.105010 4.059702 2.880497 1.102601 2.793395 3.354771 4.298729 2.166444 3.224407 0.000000 4.704503 2.881140 2.125056 4.198935 3.434439 1.104039 3.074618 3.123060 4.202197 2.170708 2.665871 1.769583 0.000000 5.608008 4.987499 2.166626 3.360019 4.607746 2.827197 3.262183 1.086576 2.279999 2.627443 3.295418 3.762349 3.348926 0.000000 4.965692 5.546522 3.305811 2.160781 4.553710 4.717163 3.204638 2.248684 1.087031 5.129573 6.023733 5.359626 5.203839 2.805257 0.000000 6.006975 4.723119 2.830649 4.803475 4.868655 2.227033 4.056561 3.047060 4.295498 1.099777 2.130808 2.600462 3.131474 2.734903 5.072136 0.000000 7.930267 6.275151 4.507432 6.660507 6.680277 3.528103 5.895242 4.564853 5.962976 2.141577 1.095223 4.140991 3.758225 3.840983 6.632553 2.477758 0.000000 7.106192 5.278503 3.911350 6.108465 5.826955 2.791067 5.208956 4.258779 5.618523 2.146116 1.097042 3.523543 2.466159 3.786918 6.410339 3.117744 1.867353 0.000000 1.8600777 0.8026257 0.5734969 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3064 LenP2D= 11025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.95D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.390025517722 -546.473157706268 -0.083132188546 -546.521726992088 -0.048569285820 -545.577125195016 0.944601797072 -546.605499756369 -1.028374561353 -546.689013664893 -0.083513908523 -546.706613259044 -0.017599594152 -546.708325529292 -0.001712270248 -546.708410684780 -0.000085155487 -546.708422420626 -0.000011735846 -546.708396762107 0.000025658519 -546.708396509927 0.000000252179 -546.708396907167 -0.000000397239 -546.708396902411 0.000000004755 -546.708396995630 -0.000000093218 -546.708396997978 -0.000000002349 -546.708396998160 -0.000000000181 -546.708396998181 -0.000000000021 -546.708396998170 0.000000000010 -546.708396998 19 5.449179014295e+02 -2.462627778251e+03 7.781743152956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081266. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25594204e+00 1.15965656e+00 -5.57094163e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.098682699 -0.015551082 0.023804199 0.061752435 -0.067173424 -0.036551983 -0.011432163 -0.012720274 -0.002661715 -0.003469720 -0.021985722 -0.003237815 0.033970314 0.075263676 0.010945810 0.003261044 -0.014896792 -0.013494688 -0.002652828 0.032055626 0.006516667 -0.012815708 0.004170293 0.002584188 0.014352248 -0.004862632 -0.003403294 -0.017624933 0.003708523 -0.000952010 0.026219429 0.000645300 0.003342991 -0.000918668 0.018301428 0.003791675 -0.000684156 -0.001073050 0.007531632 0.008466865 0.000703687 -0.000951634 -0.002559863 0.004740062 0.001341427 0.000610498 -0.001036510 0.004326708 0.003080669 -0.001161240 0.009569859 -0.000872763 0.000872131 -0.012502017 0.098682699 0.024225312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -546.726981288987 -546.727398657843 -0.000417368856 -546.727392061683 0.000006596160 -546.727398040977 -0.000005979294 -546.727399654189 -0.000001613212 -546.727401023757 -0.000001369568 -546.727404778370 -0.000003754613 -546.727404905077 -0.000000126707 -546.727404847004 0.000000058072 -546.727404906902 -0.000000059898 -546.727404915789 -0.000000008887 -546.727404916104 -0.000000000315 -546.727404916137 -0.000000000033 -546.727404916143 -0.000000000006 -546.727404916 14 5.443871596412e+02 -2.450193937545e+03 7.723896462092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080357. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.803596 -18.800440 -14.219590 -14.106403 -14.028092 -10.022877 -9.975241 -9.971550 -9.952997 -9.943929 -9.930935 -1.114162 -0.981808 -0.956130 -0.857522 -0.759927 -0.750425 -0.680759 -0.648860 -0.586070 -0.546939 -0.529685 -0.505087 -0.484233 -0.467473 -0.453543 -0.443694 -0.433443 -0.421453 -0.404619 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2.786058 2.038043 1.993671 1.632477 1.798364 1.889825 1.595740 1.569072 1.709674 1.898985 1.553443 1.786094 1.580785 2.087663 1.249277 1.680823 1.438815 1.391355 1.258265 1.181464 1.532888 1.636091 2.296116 2.328142 1.823855 1.577827 2.444531 2.581642 1.402693 1.912951 1.991883 2.665669 1.696653 1.993461 1.385446 1.382741 1.602220 1.674776 1.820728 1.875719 1.449464 1.848801 1.655152 0.887081 1.436187 1.631974 1.730063 1.932443 1.634183 1.760396 1.526741 1.501343 1.568428 1.625628 1.502580 2.098713 1.745746 1.572369 1.614139 2.154004 1.979874 2.131917 2.986462 3.157728 2.087304 2.174180 2.050430 2.527748 2.787837 2.590566 2.527004 2.115291 1.990762 2.318313 2.234184 2.562104 2.351561 2.442156 2.527414 2.523497 2.740144 2.497523 2.650886 2.787022 2.777082 2.745669 2.874212 2.786160 2.699983 2.698561 2.640504 2.749809 2.824111 3.421715 3.136215 3.046084 3.765114 3.869234 4.905701 5.338667 57.400462 57.400657 57.401210 57.395446 57.392687 57.394971 80.069064 80.071478 80.069965 105.851446 105.838978 5.443871596412D+02 PT1282.200S Tue Nov 7 23:20:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.133662 -0.216605 -0.143378 -0.037846 0.102488 -0.464390 0.141539 -0.145985 -0.294687 -0.017295 -0.588121 0.293406 0.238428 0.287669 0.268157 0.251957 0.229885 0.228439 0.00000 -10.02288 -9.97524 -9.97155 -9.95300 -9.94393 -9.93093 -1.11416 -0.98181 -0.95613 -0.85752 -0.75993 -0.75042 -0.68076 -0.64886 -0.58607 -0.54694 -0.52969 -0.50509 -0.48423 -0.46747 -0.45354 -0.44369 -0.43344 -0.42145 -0.40462 -0.39689 -0.37436 -0.34509 -0.28475 -0.27132 -0.26843 -0.25886 -0.25102 -0.24652 -0.23646 -0.13994 -0.06606 -0.03873 -0.00895 0.04930 0.06678 0.08074 0.09143 0.09746 0.10717 0.11162 0.12665 0.13570 0.14784 0.15985 0.16914 0.19271 0.20158 0.21207 0.23604 0.25353 0.26014 0.27949 0.28066 0.28525 0.30112 0.31400 0.32118 0.32822 0.34743 0.36038 0.37518 0.37684 0.39412 0.41876 0.43995 0.46195 0.47801 0.50684 0.51222 0.52390 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13279 0.85877 0.99662 0.93246 0.87094 1.32099 1.08417 0.17622 0.42208 0.36901 1.13276 0.85885 0.98832 0.93615 1.15629 1.08348 1.04742 0.33161 0.32387 0.37268 1.15929 0.83098 0.84128 0.68349 0.97239 1.00096 1.08697 0.09648 0.10859 0.37850 1.15987 0.83022 0.89972 0.75812 1.14470 0.89389 0.85252 0.27502 -0.03113 0.24879 1.15963 0.83056 0.89499 0.61609 0.95778 0.98582 0.97956 0.04699 0.17394 0.28351 1.17430 0.81422 0.74009 0.66238 0.80830 0.88599 0.95438 0.08347 0.13081 0.17351 1.17424 0.81447 0.77779 0.19203 0.80639 0.85242 0.92021 0.12289 -0.03184 0.17561 1.17439 0.81424 0.76954 0.44121 0.98017 0.79357 0.81855 0.10067 0.00797 0.21880 1.17437 0.81427 0.76485 0.50180 0.85530 0.92964 0.81911 0.08510 0.13034 0.22847 1.17445 0.81414 0.75817 0.45905 0.90167 0.76127 0.92103 -0.02712 0.23412 0.07080 1.17448 0.81427 0.75910 0.59715 0.92883 0.73298 0.93818 0.13206 0.26068 0.21468 0.50317 0.22475 0.50938 0.23158 0.50731 0.20647 0.51095 0.22269 0.51273 0.24105 0.51144 0.25905 0.51127 0.25911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.164054 -0.231414 -0.158934 -0.031716 0.071124 -0.427454 0.195779 -0.119096 -0.303243 -0.067600 -0.552414 0.272079 0.259035 0.286217 0.266357 0.246215 0.229502 0.229616 0.00000 2.59278493e+00 1.04470534e+00 5.72055214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5902 2.6554 1.4540 7.2523 -70.4750 -65.7863 -62.7631 -1.8114 -2.3391 -1.5573 -4.1335 0.5551 3.5784 -1.8114 -2.3391 -1.5573 70.4624 21.1059 29.0499 3.2567 6.3501 15.8600 5.8033 -1.8082 24.8158 5.9699 -1603.6156 -632.3616 -173.7061 -23.6078 -95.6872 -65.8480 -92.8695 -81.3019 -98.1658 -414.6266 -277.4626 -153.2810 -31.0463 -43.7411 -14.9545 0 -546.7274049 7.423E-9 1.573E-5 -3.0731637,0.4127279,2.6604358,-1.3467491,-1.7390735,-1.1577878 C01 [X(C6H7N3O2)] 2.5927849 1.0447053 0.5720552 @ -0.000049763 -0.000014041 -0.000001208 -0.000009832 -0.000022177 -0.000009806 0.000044368 0.000014391 0.000005132 0.000022511 -0.000005924 0.000004857 0.000046824 0.000033541 -0.000001024 -0.000006405 0.000025977 0.000009890 -0.000020960 -0.000011446 -0.000012270 0.000016906 -0.000017847 -0.000003091 -0.000020954 -0.000013583 -0.000001161 -0.000020751 0.000008359 0.000012054 -0.000005521 -0.000001544 0.000007315 -0.000001675 -0.000003700 -0.000005034 -0.000002725 0.000008272 -0.000006974 -0.000004621 0.000006383 0.000000836 0.000005384 -0.000001280 -0.000000529 0.000010551 -0.000000389 0.000002425 -0.000002091 -0.000004883 -0.000001532 -0.000001246 -0.000000108 0.000000122 146.0831 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000202263 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7917.inp" -scrdir="/scratch/" chk=000202263-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000100 0.000030 0.019546 0.005484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.382721e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.6897004509 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.289952 0.000000 3.649877 2.833178 0.000000 2.814024 3.603038 2.291214 0.000000 1.283362 1.306885 2.517218 2.465690 0.000000 4.441137 2.820062 1.496639 3.747206 3.171138 0.000000 2.349196 2.351822 1.404605 1.350284 1.447571 2.627910 0.000000 4.556898 4.170732 1.390984 2.294489 3.623711 2.558515 2.224584 0.000000 4.149155 4.494908 2.244850 1.386607 3.572859 3.695330 2.169605 1.406935 0.000000 5.809681 4.274694 2.493066 4.714550 4.576535 1.511571 3.829115 2.914374 4.269766 0.000000 6.962170 5.260060 3.599612 5.821267 5.695355 2.529141 4.969541 3.847699 5.251851 1.355633 0.000000 4.096085 2.274006 2.105010 4.059703 2.880497 1.102600 2.793395 3.354771 4.298729 2.166444 3.224407 0.000000 4.704503 2.881139 2.125056 4.198935 3.434439 1.104040 3.074618 3.123060 4.202196 2.170709 2.665871 1.769584 0.000000 5.608008 4.987499 2.166625 3.360020 4.607746 2.827198 3.262183 1.086576 2.279999 2.627443 3.295418 3.762349 3.348926 0.000000 4.965692 5.546522 3.305811 2.160781 4.553710 4.717163 3.204638 2.248684 1.087032 5.129573 6.023733 5.359626 5.203838 2.805257 0.000000 6.006975 4.723119 2.830648 4.803475 4.868655 2.227034 4.056561 3.047060 4.295498 1.099777 2.130808 2.600462 3.131474 2.734903 5.072136 0.000000 7.930268 6.275152 4.507432 6.660508 6.680277 3.528104 5.895242 4.564854 5.962977 2.141577 1.095224 4.140991 3.758226 3.840983 6.632553 2.477757 0.000000 7.106191 5.278502 3.911349 6.108464 5.826955 2.791067 5.208955 4.258779 5.618523 2.146117 1.097042 3.523543 2.466159 3.786918 6.410339 3.117744 1.867353 0.000000 C6H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,6,8,7,4,3,5,1,2/E:(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.1,11.1/rA:18O1O1NN2NCC3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s3s4s5;s3;s4s8;s6;s10;s6;s6;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.8600774 0.8026257 0.5734969 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= 3240 NPrTT= 16905 LenC2= 3064 LenP2D= 11025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.95D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.400527001402 -546.475387257097 -0.074860255696 -546.422665932217 0.052721324880 -545.489289084071 0.933376848146 -545.489344611802 -0.000055527731 -545.835787979042 -0.346443367240 -544.447768843622 1.388019135421 -542.876850648079 1.570918195543 -546.491585383762 -3.614734735684 -546.551626934556 -0.060041550794 -546.424237936044 0.127388998512 -546.724410630395 -0.300172694351 -546.723388039402 0.001022590993 -546.715270942763 0.008117096639 -546.726561576244 -0.011290633481 -546.727379674033 -0.000818097789 -546.727385326191 -0.000005652158 -546.727386589864 -0.000001263673 -546.727386755674 -0.000000165810 -546.727386781270 -0.000000025596 -546.727386800200 -0.000000018930 -546.727386806143 -0.000000005944 -546.727386806574 -0.000000000431 -546.727386806586 -0.000000000012 -546.727386806588 -0.000000000002 -546.727386807 25 5.443872399287e+02 -2.450194077583e+03 7.723897503966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080561. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31072196. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 3.97D+02 1.05D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 5.42D+02 7.51D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 1.54D+00 1.53D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 9.12D-04 3.60D-03. 41 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.60D-07 4.45D-05. 9 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.65D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.39D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.438 4.046 104.354 -8.743 3.444 50.167 300.383 4.608 243.550 -33.408 12.079 83.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.300S Tue Nov 7 23:25:31 2017 -18.80359 -18.80042 -14.21958 -14.10640 -14.02810 -10.02288 -9.97524 -9.97154 -9.95299 -9.94393 -9.93094 -1.11415 -0.98181 -0.95612 -0.85752 -0.75992 -0.75042 -0.68076 -0.64886 -0.58607 -0.54694 -0.52969 -0.50508 -0.48423 -0.46747 -0.45354 -0.44369 -0.43344 -0.42145 -0.40462 -0.39689 -0.37436 -0.34509 -0.28476 -0.27132 -0.26842 -0.25886 -0.25102 -0.24652 -0.23645 -0.13993 -0.06607 -0.03873 -0.00895 0.04930 0.06679 0.08075 0.09143 0.09746 0.10717 0.11163 0.12665 0.13570 0.14784 0.15984 0.16912 0.19272 0.20157 0.21208 0.23605 0.25353 0.26015 0.27949 0.28067 0.28523 0.30118 0.31399 0.32119 0.32819 0.34742 0.36034 0.37515 0.37685 0.39413 0.41875 0.43995 0.46195 0.47800 0.50690 0.51223 0.52391 0.53818 0.54869 0.56355 0.58864 0.62528 0.65135 0.66887 0.68100 0.72280 0.74389 0.75031 0.78166 0.81627 0.81964 0.83172 0.87658 0.89227 0.92522 0.96608 0.98933 1.03314 1.12237 1.14211 1.16075 1.19737 1.26276 1.28335 1.33310 1.38426 1.46665 1.55958 1.73252 22.33878 22.39266 22.39800 22.54818 22.60076 22.64952 31.30253 31.41603 31.50002 41.44826 41.54410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.164036 -0.231435 -0.158893 -0.031698 0.071137 -0.427439 0.195701 -0.119049 -0.303259 -0.067675 -0.552356 0.272065 0.259047 0.286182 0.266381 0.246213 0.229495 0.229619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.164036 -0.231435 -0.158893 -0.031698 0.071137 0.103673 0.195701 0.167133 -0.036878 0.178537 -0.093242 0.00000 2.76142345e+00 7.18999252e-01 -8.79893115e-03 1.34438007e+02 4.04603631e+00 1.04354312e+02 -8.74305903e+00 3.44355521e+00 5.01666382e+01 -11.3331 -4.8033 0.0006 0.0006 0.0007 5.1011 33.4694 59.5362 85.7583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4514 59.5293 85.7486 156.0291 191.3581 220.1310 270.5214 340.8137 387.4383 432.8759 539.1058 587.9147 617.7724 631.4877 700.8088 731.0899 772.9304 783.7207 866.0164 886.5335 916.3365 956.8974 973.3444 1015.0347 1053.3426 1100.8192 1142.9565 1146.8860 1208.9633 1221.2681 1254.9999 1289.5912 1306.0792 1339.6801 1352.6751 1364.1784 1415.0566 1435.6086 1449.7925 1475.7215 1661.9093 3023.4139 3080.8938 3093.7236 3109.1331 3205.8791 3232.7168 3257.1090 5.2459 3.7567 3.3484 3.7561 4.2742 4.8152 4.4100 4.8112 2.7492 5.4871 3.5111 2.1439 4.3751 5.4763 11.8593 4.3726 3.8950 1.3087 1.4159 5.9019 1.4221 2.0971 1.3505 1.1930 1.8932 2.3275 2.6457 2.3701 2.0025 3.4796 1.6420 1.2564 3.2063 2.6836 4.7626 6.1122 2.1764 1.3286 2.6189 1.4143 4.6573 1.0604 1.1004 1.0623 1.0948 1.1147 1.0923 1.1077 0.0035 0.0078 0.0145 0.0539 0.0922 0.1375 0.1901 0.3293 0.2431 0.6058 0.6012 0.4366 0.9838 1.2867 3.4317 1.3770 1.3710 0.4736 0.6257 2.7329 0.7035 1.1313 0.7538 0.7242 1.2376 1.6617 2.0363 1.8368 1.7245 3.0577 1.5237 1.2311 3.2225 2.8377 5.1343 6.7018 2.5677 1.6133 3.2433 1.8146 7.5787 5.7113 6.1538 5.9905 6.2351 6.7502 6.7254 6.9237 0.8763 2.8181 1.0409 0.3540 2.1913 0.5313 2.1443 2.7189 0.2192 0.5016 6.2508 11.3737 9.0021 5.1177 0.1883 17.4131 23.6821 61.3663 3.0853 5.1420 7.6221 13.9818 71.6767 23.6731 16.8408 32.6393 63.5583 31.8206 11.1697 65.3785 43.6545 1.4287 96.2489 82.8922 20.6287 205.3783 8.6726 14.0215 18.3247 8.5564 4.5481 6.1973 2.0270 9.1650 6.7376 16.8719 2.9181 0.4011 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.05 -0.02 0.33 -0.04 0.02 -0.24 0.00 0.00 -0.13 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.01 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.04 -0.07 -0.05 0.08 0.04 0.02 0.25 -0.07 -0.09 -0.37 0.16 0.18 -0.23 0.00 0.00 -0.19 -0.01 0.00 -0.03 -0.23 -0.15 0.13 -0.03 -0.03 0.43 0.20 0.13 0.21 -0.05 0.06 -0.15 -0.05 -0.05 0.25 0.01 -0.02 -0.08 0.02 -0.01 0.09 -0.03 0.00 0.03 0.04 0.00 -0.24 0.01 -0.02 0.00 0.01 -0.02 -0.05 0.02 -0.02 0.06 -0.03 -0.07 -0.01 0.06 0.12 0.09 -0.01 -0.14 -0.47 0.17 0.24 -0.33 0.01 -0.03 -0.10 0.02 -0.01 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