Gaussian 09 GINC-KIMIK2029 CBGUSER 000298514 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6020.inp" -scrdir="/scratch/" chk=000298514.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 000298514 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 4 5 5 5 6 6 6 8 8 9 9 9 10 10 4 4 7 11 7 11 17 18 7 8 9 10 12 13 14 15 11 16 1.2135 1.2136 1.3543 1.373 1.5107 1.4015 1.015 1.0084 1.4025 1.4137 1.4863 1.3853 1.0923 1.1031 1.1025 1.0987 1.4251 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 2 11 11 17 7 7 8 3 3 4 6 6 10 6 6 6 13 13 14 8 8 11 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 2 7 7 17 18 18 8 9 9 4 6 6 10 12 12 13 14 15 14 15 15 11 16 16 5 10 10 116.9024 126.5352 116.6982 116.7263 116.7402 117.4466 113.9978 115.9207 122.0916 121.9876 113.81 125.7539 120.4333 120.7765 119.22 120.0034 111.5954 111.6548 112.7816 107.1913 106.5733 106.6874 118.8458 120.9343 120.2099 116.4648 121.7784 121.6356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 1 1 2 2 17 17 18 18 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 12 12 8 8 16 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 11 11 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 6 5 10 3 6 3 6 3 10 3 10 3 4 3 4 10 12 10 12 13 14 15 13 14 15 11 16 11 16 3 5 3 5 179.4718 -1.1408 -174.2336 1.8247 -94.2541 86.3225 87.9031 -91.5203 -11.668 172.2677 -152.4589 31.4767 0.0641 179.4141 -179.8309 -0.4809 0.3526 -179.7537 -179.7523 0.1415 -58.2535 61.6919 -178.1859 121.8578 -118.1968 1.9254 0.3164 179.1699 -179.5765 -0.723 -1.4644 174.3908 179.6736 -4.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 3087 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.13D-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 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00247 0.00789 0.01539 0.01629 0.01839 0.01970 0.02057 0.02091 0.02116 0.02280 0.03016 0.07170 0.07328 0.09855 0.15481 0.15886 0.15935 0.16002 0.16082 0.16111 0.16337 0.21955 0.22563 0.23928 0.24749 0.25086 0.25701 0.26843 0.29528 0.33011 0.33433 0.33842 0.34037 0.34549 0.35059 0.35162 0.40908 0.41602 0.45210 0.45799 0.46134 0.48623 0.50380 0.53269 0.56257 0.80338 0.97212 RFO step: Lambda=-3.68330764D-08. 1 2 0.00037332 0.00000012 0.00000023 0.00000020 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 2.44629 2.42294 2.54519 2.57733 2.84522 2.61030 1.92330 1.91853 2.67920 2.69754 2.86094 2.64975 2.07027 2.08615 2.08555 2.08635 2.70505 2.06839 2.06591 2.17332 2.04410 2.06576 2.06230 2.12650 2.09435 1.98176 2.19810 2.10323 1.97722 2.21055 2.09535 2.12968 2.06908 2.08443 1.93920 1.96083 1.92029 1.85115 1.89648 1.89342 2.06777 2.10954 2.10586 2.03267 2.11042 2.14009 -3.13153 -0.00228 -3.12497 0.01796 -2.54187 0.61116 0.60457 -2.52559 -0.01928 3.12095 3.13007 -0.01288 -0.01644 3.11205 3.13968 -0.01501 0.02021 -3.12033 -3.13503 0.00761 -1.30645 0.76428 2.87571 1.85060 -2.36185 -0.25042 -0.00666 3.14011 3.13388 -0.00254 -0.01362 3.12939 3.12281 -0.01737 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00006 0.00004 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 0.00002 -0.00008 0.00011 0.00007 0.00003 0.00003 -0.00010 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00001 -0.00007 0.00003 0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00009 -0.00002 0.00003 0.00011 -0.00006 -0.00003 0.00003 0.00000 0.00003 0.00006 -0.00009 0.00005 0.00009 -0.00002 -0.00002 0.00037 0.00033 0.00042 0.00038 -0.00041 -0.00041 -0.00015 -0.00014 -0.00006 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00008 -0.00006 0.00061 0.00062 0.00047 0.00066 0.00067 0.00052 0.00009 0.00017 0.00007 0.00015 -0.00007 -0.00007 -0.00015 -0.00015 0.00002 0.00006 0.00003 0.00002 0.00011 -0.00006 -0.00003 -0.00001 -0.00011 0.00005 0.00005 -0.00007 0.00000 0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00011 -0.00012 0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00008 -0.00004 -0.00002 -0.00004 0.00007 -0.00010 0.00003 0.00000 0.00012 -0.00018 0.00013 0.00004 0.00006 -0.00010 0.00007 -0.00002 -0.00004 0.00024 -0.00011 0.00000 0.00003 0.00034 0.00067 0.00037 0.00069 0.00002 -0.00001 -0.00043 -0.00046 0.00018 -0.00019 0.00005 -0.00033 -0.00018 0.00001 -0.00006 0.00013 -0.00013 -0.00003 0.00016 -0.00027 -0.00017 0.00002 0.00012 0.00024 -0.00007 0.00005 -0.00004 -0.00001 -0.00015 -0.00013 -0.00004 -0.00002 0.00005 -0.00006 0.00022 0.00001 0.00001 0.00001 -0.00021 0.00009 0.00007 -0.00008 0.00000 0.00002 -0.00004 0.00001 0.00009 0.00001 -0.00012 0.00009 -0.00001 -0.00008 0.00012 -0.00007 -0.00005 0.00001 -0.00006 0.00005 -0.00012 0.00011 0.00000 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 -0.00002 0.00015 -0.00007 0.00007 0.00001 0.00009 -0.00010 0.00010 0.00004 -0.00014 0.00029 -0.00002 -0.00001 0.00001 0.00071 0.00099 0.00079 0.00107 -0.00039 -0.00042 -0.00058 -0.00060 0.00012 -0.00021 0.00003 -0.00030 -0.00021 -0.00001 -0.00013 0.00007 0.00048 0.00059 0.00063 0.00039 0.00051 0.00054 0.00021 0.00041 0.00001 0.00021 -0.00011 -0.00008 -0.00030 -0.00028 2.44625 2.42292 2.54524 2.57727 2.84544 2.61031 1.92330 1.91854 2.67899 2.69764 2.86101 2.64966 2.07027 2.08618 2.08551 2.08636 2.70514 2.06840 2.06580 2.17341 2.04408 2.06568 2.06242 2.12643 2.09431 1.98177 2.19804 2.10328 1.97710 2.21067 2.09535 2.12961 2.06903 2.08454 1.93913 1.96078 1.92026 1.85130 1.89641 1.89349 2.06778 2.10963 2.10576 2.03277 2.11046 2.13996 -3.13125 -0.00230 -3.12498 0.01797 -2.54116 0.61215 0.60536 -2.52451 -0.01967 3.12053 3.12950 -0.01348 -0.01633 3.11184 3.13971 -0.01531 0.02000 -3.12034 -3.13517 0.00768 -1.30597 0.76487 2.87634 1.85099 -2.36135 -0.24988 -0.00644 3.14052 3.13389 -0.00233 -0.01373 3.12931 3.12250 -0.01764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.001434 0.000373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.452048e-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 4 5 5 5 6 6 6 8 8 9 9 9 10 10 4 4 7 11 7 11 17 18 7 8 9 10 12 13 14 15 11 16 1.2945 1.2822 1.3469 1.3639 1.5056 1.3813 1.0178 1.0152 1.4178 1.4275 1.5139 1.4022 1.0955 1.1039 1.1036 1.104 1.4314 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 1 1 2 11 11 17 7 7 8 3 3 4 6 6 10 6 6 6 13 13 14 8 8 11 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 2 7 7 17 18 18 8 9 9 4 6 6 10 12 12 13 14 15 14 15 15 11 16 16 5 10 10 118.3681 124.522 117.118 118.3593 118.1612 121.8396 119.9976 113.5465 125.9421 120.5062 113.2861 126.6553 120.0549 122.0215 118.5494 119.429 111.1078 112.3473 110.0243 106.063 108.6603 108.485 118.4746 120.8676 120.6571 116.4634 120.9182 122.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 1 1 2 2 17 17 18 18 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 12 12 8 8 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 7 7 11 11 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 4 6 5 10 3 6 3 6 3 10 3 10 3 4 3 4 10 12 10 12 13 14 15 13 14 15 11 16 11 16 3 5 3 -179.4237 -0.1307 -179.0476 1.029 -145.6384 35.0169 34.6393 -144.7054 -1.1047 178.8173 179.34 -0.738 -0.9422 178.3075 179.8902 -0.8601 1.1581 -178.7819 -179.6241 0.4359 -74.8543 43.7901 164.7663 106.0313 -135.3242 -14.348 -0.3813 179.9152 179.5581 -0.1453 -0.7806 179.3008 178.9236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.167709 0.000000 3.111859 3.064097 0.000000 1.213518 1.213610 2.401713 0.000000 5.343458 5.341219 2.358879 4.755587 0.000000 3.181528 3.219102 2.453650 2.528962 4.194110 0.000000 2.324291 2.324712 1.354253 1.510738 3.586282 1.402456 0.000000 4.437598 4.456031 2.816996 3.792821 3.711911 1.413688 2.387199 0.000000 3.394175 3.473492 3.802899 2.957690 5.678685 1.486339 2.528042 2.536513 0.000000 4.917846 4.907758 2.444728 4.245874 2.467799 2.433447 2.736510 1.385282 3.804484 0.000000 4.344668 4.314372 1.372992 3.671273 1.401481 2.796385 2.324165 2.419629 4.282172 1.425052 0.000000 5.275399 5.305896 3.909304 4.688041 4.610172 2.167793 3.385010 1.092320 2.751506 2.150697 3.416668 0.000000 2.939415 3.606314 4.149452 2.915599 6.133486 2.152407 2.852586 3.280826 1.103078 4.459587 4.785328 3.537523 0.000000 3.570296 3.071433 4.165104 2.955494 6.176204 2.152665 2.875298 3.260216 1.102457 4.447137 4.793467 3.501502 1.775123 0.000000 4.442557 4.536550 4.615118 4.047427 6.217882 2.163587 3.450061 2.667420 1.098722 4.048791 4.834611 2.422015 1.765045 1.765856 0.000000 5.981524 5.973154 3.421118 5.332377 2.720439 3.424574 3.823655 2.156506 4.690423 1.087504 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-0.03807 0.04120 -0.02371 0.01419 -0.02786 -0.00360 -0.03173 -0.01258 0.01459 -0.01120 -0.00397 -0.00003 -0.00003 -0.00011 0.00020 -0.00006 -0.00004 -0.00013 -0.00005 -0.00018 0.00002 -0.00009 0.00052 0.00007 0.04293 0.10807 0.02446 -0.05773 -0.01787 -0.06042 -0.04366 0.11321 -0.01075 -0.07941 0.12695 -0.11604 0.00874 -0.14684 0.06312 0.02403 -0.03628 -0.01793 0.02217 0.00136 -0.00010 -0.00025 0.00115 0.02215 -0.00885 -0.00806 -0.03234 -0.00796 0.00140 0.04666 -0.10002 -0.03325 0.02004 -0.04720 -0.00612 0.04769 0.04544 -0.05065 -0.04064 0.02400 0.00607 -0.04135 -0.02467 -0.04216 -0.03015 0.09408 -0.01553 -0.02623 0.01294 -0.02475 0.01624 -0.00727 -0.07800 0.02447 -0.01893 0.03260 0.04153 0.08455 0.00555 0.10603 0.18345 0.03723 -0.02282 0.05697 0.02366 -0.10642 0.03506 -0.04759 0.00579 -0.01674 0.08046 -0.02070 -0.02306 0.20319 -0.10292 0.02692 0.03804 0.02635 0.11538 -0.00205 -0.00198 0.09539 0.54654 -0.34196 0.44596 -0.22583 -0.28523 -0.40284 0.87721 0.05634 0.00196 0.08497 0.09395 -0.13752 0.02634 -0.10047 -0.51219 0.39389 0.03697 0.00196 0.00895 -0.00411 0.00114 0.00132 -0.00012 -0.00734 0.00575 -0.01314 0.00965 0.00270 -0.00045 -0.00007 0.00001 0.00021 0.00057 0.00033 -0.00028 0.00075 0.00035 0.00074 -0.00011 0.00036 -0.00223 0.00167 -0.00571 0.01459 0.00883 -0.00852 -0.01073 -0.01536 -0.01529 0.05703 -0.00486 -0.04386 0.08112 -0.07419 0.00569 -0.11168 0.04470 0.01592 -0.04394 -0.00977 0.02898 0.01053 -0.01521 0.00125 -0.01621 0.03362 -0.00718 -0.01031 -0.02204 -0.01708 0.06367 0.13517 -1.22995 -0.10631 0.13985 -0.96468 -0.20326 1.03870 0.16506 -0.38411 -0.11635 -0.08346 0.01616 0.00533 -0.54586 -0.46631 -0.58430 0.73919 0.04838 -0.43566 0.25099 0.22097 0.05683 0.06603 -0.15534 0.15042 0.10262 0.28091 -0.05825 -0.15565 -0.08082 0.22396 0.75210 0.09093 -0.01621 0.34345 0.04994 -0.28631 0.13732 -0.45143 0.20943 -0.17998 0.55227 -0.32912 -0.41487 0.37298 0.10027 -1.13007 0.06759 -0.57749 -0.67816 0.94636 0.46141 -0.13499 -1.05517 0.21406 -0.93651 0.75511 0.61015 0.51554 -0.68961 0.23593 -0.05336 -0.20191 0.15104 -0.03281 -0.03798 0.09367 0.66892 -0.43680 0.08022 -0.03917 -0.02958 0.03537 -0.00662 0.00468 -0.00416 0.02220 -0.01929 -0.02248 -0.00673 0.00458 -0.00533 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 1.13263 0.85887 0.98809 0.89625 1.23038 1.09813 1.01226 0.36497 0.36112 0.20821 1.13263 0.85887 0.98842 0.89491 1.24398 1.06922 1.02728 0.37376 0.34116 0.21880 1.15967 0.83043 0.87931 0.74834 0.91415 1.14767 0.88890 -0.13222 0.28751 0.29606 1.15951 0.83055 0.89983 0.57644 1.02725 0.98860 0.96123 0.20152 0.26478 0.05517 1.15916 0.83120 0.82787 0.76653 0.96931 0.97705 1.18415 0.16505 0.19691 0.52478 1.17430 0.81409 0.75577 0.34285 0.92584 0.89201 0.80249 -0.15269 -0.13324 0.21823 1.17435 0.81394 0.76797 0.36495 0.80213 0.90629 0.84988 -0.01328 0.15142 0.20783 1.17441 0.81406 0.75984 0.51266 0.91975 0.94985 0.74481 0.01238 0.17877 0.23232 1.17413 0.81434 0.72093 0.73783 0.90241 0.91693 0.93918 0.17411 0.20230 0.22449 1.17430 0.81419 0.75064 0.49635 0.94747 0.89639 0.80517 0.16638 0.00147 0.24677 1.17443 0.81423 0.77765 0.27647 0.84415 0.90744 0.78767 -0.04818 0.15638 0.19011 0.51600 0.23388 0.50679 0.24154 0.50727 0.24311 0.51171 0.25888 0.51587 0.24772 0.49324 0.18565 0.50254 0.19906 -4.8696 3.1612 -1.0772 5.9048 -55.3128 -57.3844 -69.9758 8.5298 2.9828 0.3343 5.5782 3.5066 -9.0848 8.5298 2.9828 0.3343 -61.9283 -5.6608 -3.7544 -14.2514 -2.1036 -14.7683 2.3268 -1.0552 -1.7034 -3.8046 -1140.0704 -621.7841 -155.2292 73.1094 46.8065 22.2985 11.0569 3.6747 18.3173 -295.5650 -277.1182 -154.0497 17.0239 6.7183 6.5670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280576 0.000000 3.481186 2.741131 0.000000 1.294522 1.282167 2.384164 0.000000 5.787899 4.868319 2.333922 4.712014 0.000000 2.896516 3.608060 2.470644 2.532815 4.221779 0.000000 2.391559 2.396829 1.346856 1.505623 3.567238 1.417772 0.000000 4.282868 4.724530 2.801485 3.786710 3.719157 1.427479 2.380084 0.000000 2.826033 4.218637 3.872169 3.061508 5.735657 1.513946 2.611872 2.554180 0.000000 5.011775 4.936996 2.432160 4.242605 2.467536 2.475168 2.739721 1.402185 3.854440 0.000000 4.654428 4.077370 1.363862 3.657943 1.381313 2.841976 2.328028 2.434968 4.355873 1.431448 0.000000 5.010511 5.691286 3.896952 4.692695 4.620789 2.175476 3.384354 1.095540 2.741022 2.162381 3.431436 0.000000 2.647734 4.511476 4.303229 3.263603 6.212770 2.171286 3.047669 3.197193 1.103944 4.435658 4.863752 3.363402 0.000000 2.580269 3.865604 4.194942 2.880943 6.238463 2.186455 2.883965 3.377267 1.103625 4.580414 4.888511 3.643629 1.763774 0.000000 3.923202 5.226629 4.619211 4.116147 6.208143 2.157691 3.480278 2.638825 1.104046 4.035532 4.840989 2.373729 1.793751 1.791520 0.000000 6.091644 5.995896 3.420007 5.336133 2.743189 3.467502 3.834081 2.176922 4.730575 1.094547 2.201110 2.502082 5.306929 5.508070 4.721857 0.000000 5.845309 4.631060 2.490628 4.710008 1.017766 4.757236 3.833339 4.501308 6.247796 3.369876 2.066608 5.477291 6.678505 6.637961 6.844331 3.751395 0.000000 6.694533 5.862693 3.273300 5.656458 1.015240 4.862454 4.417147 4.094107 6.360545 2.710353 2.101988 4.832825 6.858132 6.943653 6.698259 2.563108 1.760615 0.000000 1.7251341 0.9370112 0.6283013 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= 3084 LenP2D= 11107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.07D-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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.445316694558 -546.414862073359 0.030454621199 -546.729223638509 -0.314361565150 -546.751068124675 -0.021844486166 -546.764267561585 -0.013199436910 -546.767510697477 -0.003243135892 -546.767808757058 -0.000298059581 -546.767951986472 -0.000143229414 -546.767958281935 -0.000006295463 -546.767959949066 -0.000001667131 -546.767993748502 -0.000033799436 -546.767993854672 -0.000000106170 -546.767993837388 0.000000017284 -546.767993902249 -0.000000064861 -546.767993904838 -0.000000002589 -546.767993905578 -0.000000000740 -546.767993905665 -0.000000000088 -546.767993905674 -0.000000000009 -546.767993905673 0.000000000000 -546.767993906 19 5.449561142743e+02 -2.471065770385e+03 7.827742659111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083556. 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. -1.91585098e+00 1.24372999e+00 -4.23799486e-01 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 0.041128622 -0.011645078 0.091184591 0.036648466 -0.029299072 -0.088589576 0.000447225 0.004197264 0.001523510 -0.071723932 0.040997251 -0.002785104 0.009717866 0.003728178 -0.008709968 0.003391547 0.000582225 0.000452460 -0.020316785 -0.006678583 -0.000583514 0.005161506 0.005076625 -0.001766639 0.015160407 0.008164648 0.000421425 -0.010545506 -0.008545321 0.000213512 -0.000050158 -0.010235982 0.005566879 0.000462446 0.001819685 -0.000067774 0.002099608 -0.000984169 0.001304389 0.002377122 -0.001019212 -0.001806755 -0.003338151 0.002076906 -0.000204311 -0.004553962 0.001240693 0.000440882 0.005363296 -0.005313967 0.003101861 -0.011429617 0.005837911 0.000304131 0.091184591 0.023038067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.787484829281 -546.787494882793 -0.000010053512 -546.787494134041 0.000000748752 -546.787494894065 -0.000000760024 -546.787494931913 -0.000000037848 -546.787494934441 -0.000000002528 -546.787494934802 -0.000000000361 -546.787494934824 -0.000000000022 -546.787494934825 -0.000000000001 -546.787494935 9 5.443726355712e+02 -2.459724220799e+03 7.777114595040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082351. 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. (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 -18.794949 -18.793404 -14.200009 -14.030142 -14.016266 -10.003970 -9.995797 -9.945622 -9.940316 -9.935641 -9.902953 -1.102623 -0.947410 -0.913485 -0.844262 -0.761295 -0.734874 -0.674275 -0.627807 -0.579970 -0.568112 -0.506544 -0.498059 -0.464569 -0.456476 -0.447290 -0.430977 -0.424545 -0.395392 -0.376349 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105.839367 5.443726355712D+02 PT1290.700S 2018-04-19T01:40:04.000+02:00 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 -0.150918 -0.149024 -0.019800 0.035114 -0.602012 0.360346 -0.025482 -0.298857 -0.806633 -0.299127 0.119659 0.250122 0.251674 0.249629 0.229401 0.236407 0.321105 0.298395 0.00000 -10.00397 -9.99580 -9.94562 -9.94032 -9.93564 -9.90295 -1.10262 -0.94741 -0.91348 -0.84426 -0.76130 -0.73487 -0.67427 -0.62781 -0.57997 -0.56811 -0.50654 -0.49806 -0.46457 -0.45648 -0.44729 -0.43098 -0.42455 -0.39539 -0.37635 -0.37010 -0.36676 -0.34457 -0.29712 -0.27704 -0.26164 -0.25161 -0.23622 -0.22534 -0.20479 -0.12786 -0.06669 -0.04382 0.04642 0.06594 0.07157 0.08666 0.09789 0.11568 0.12447 0.13679 0.14726 0.15956 0.16640 0.19303 0.20297 0.22815 0.23062 0.23483 0.24747 0.25207 0.27187 0.29182 0.30297 0.32016 0.34369 0.34813 0.35916 0.36263 0.37208 0.38978 0.40136 0.40587 0.41114 0.44082 0.44593 0.48729 0.49668 0.51353 0.54570 0.55707 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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 1.13276 0.85883 0.99042 0.93512 1.07296 1.19695 1.01505 0.29918 0.37673 0.33092 1.13278 0.85879 0.99546 0.92646 1.34817 0.92527 1.00586 0.43608 0.22670 0.31390 1.15963 0.83044 0.87973 0.72700 0.91777 1.15569 0.88933 -0.12629 0.28236 0.28950 1.15969 0.83046 0.89564 0.65173 0.99329 0.95774 0.94992 0.15954 0.14316 0.21890 1.15904 0.83136 0.81631 0.74736 0.96703 0.97911 1.21137 0.16326 0.21674 0.54478 1.17437 0.81408 0.75700 0.37339 0.91916 0.88898 0.77810 -0.12635 -0.12807 0.20949 1.17437 0.81399 0.76698 0.38900 0.80198 0.90333 0.84700 -0.03282 0.13127 0.21066 1.17444 0.81408 0.75977 0.52562 0.91168 0.94701 0.73978 -0.00698 0.17228 0.23671 1.17418 0.81433 0.72452 0.72677 0.89633 0.89763 0.94071 0.15439 0.19584 0.24104 1.17433 0.81420 0.75138 0.50581 0.94158 0.89407 0.79583 0.16257 0.01989 0.25165 1.17442 0.81425 0.77807 0.25673 0.85074 0.90878 0.78850 -0.06133 0.14919 0.18496 0.51456 0.24028 0.50464 0.23370 0.50580 0.25252 0.51132 0.27971 0.51286 0.25851 0.48605 0.17634 0.49330 0.18880 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 -0.208913 -0.169473 -0.005152 0.039919 -0.636360 0.339837 -0.005747 -0.274386 -0.765738 -0.311314 0.155709 0.245155 0.261666 0.241687 0.208967 0.228634 0.337611 0.317898 0.00000 -2.39243354e+00 1.33465521e+00 1.54180688e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0810 3.3924 0.0039 6.9632 -54.8076 -60.4590 -66.7283 8.4903 -0.9444 -1.9505 5.8574 0.2060 -6.0633 8.4903 -0.9444 -1.9505 -84.7700 5.0311 6.0616 -19.1309 -5.1091 -3.9750 8.3966 -3.3103 6.2520 -2.6266 -1131.7878 -721.2344 -99.2450 65.0263 -27.0359 29.0839 -30.3153 -11.0876 -17.7545 -312.7844 -255.9873 -155.7079 -9.2688 6.6322 -3.8240 0 -546.7874949 4.381E-9 3.233E-5 4.3548044,0.1531366,-4.507941,6.3123371,-0.7021143,-1.4501787 C01 [X(C6H7N3O2)] -2.3924335 1.3346552 0.0015418 @ -0.000003971 0.000009325 0.000002031 -0.000013411 -0.000007435 -0.000015829 -0.000012910 -0.000024668 -0.000000317 0.000060069 -0.000037123 0.000003170 0.000019078 0.000004560 -0.000001735 0.000023196 -0.000090753 -0.000022934 -0.000054014 0.000129116 0.000024719 -0.000078163 -0.000005731 0.000011213 0.000046430 -0.000001976 -0.000045316 0.000037423 0.000060849 0.000004347 0.000010844 -0.000051048 0.000000453 0.000010069 0.000001304 0.000001558 -0.000005015 0.000007455 0.000018639 -0.000019348 -0.000001267 0.000007186 -0.000005663 0.000008103 0.000016278 -0.000007971 -0.000010300 -0.000008938 -0.000010532 0.000003193 -0.000003966 0.000003887 0.000006396 0.000009442 146.0831 AuxInfo=1/0/N:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298514 EM64L-G09RevD.01 19-Apr-2018 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:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27202.inp" -scrdir="/scratch/" chk=000298514-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 000298514 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| 0.000103 0.000031 0.008313 0.002008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.861544e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.8526302529 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:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280576 0.000000 3.481186 2.741131 0.000000 1.294523 1.282167 2.384164 0.000000 5.787900 4.868319 2.333922 4.712014 0.000000 2.896516 3.608060 2.470644 2.532815 4.221780 0.000000 2.391559 2.396829 1.346856 1.505623 3.567238 1.417773 0.000000 4.282869 4.724530 2.801485 3.786710 3.719157 1.427479 2.380084 0.000000 2.826033 4.218637 3.872169 3.061508 5.735658 1.513945 2.611872 2.554181 0.000000 5.011776 4.936996 2.432160 4.242604 2.467535 2.475168 2.739721 1.402185 3.854440 0.000000 4.654428 4.077370 1.363862 3.657942 1.381312 2.841976 2.328028 2.434969 4.355873 1.431449 0.000000 5.010511 5.691285 3.896951 4.692694 4.620788 2.175475 3.384353 1.095540 2.741021 2.162381 3.431436 0.000000 2.647734 4.511475 4.303229 3.263602 6.212770 2.171286 3.047669 3.197194 1.103944 4.435659 4.863752 3.363402 0.000000 2.580269 3.865604 4.194942 2.880943 6.238464 2.186455 2.883965 3.377268 1.103625 4.580414 4.888512 3.643629 1.763774 0.000000 3.923201 5.226628 4.619211 4.116146 6.208142 2.157691 3.480278 2.638825 1.104046 4.035532 4.840989 2.373729 1.793751 1.791520 0.000000 6.091643 5.995895 3.420007 5.336132 2.743188 3.467502 3.834081 2.176922 4.730574 1.094547 2.201110 2.502082 5.306929 5.508070 4.721856 0.000000 5.845309 4.631060 2.490627 4.710007 1.017766 4.757236 3.833339 4.501308 6.247795 3.369875 2.066607 5.477291 6.678505 6.637961 6.844331 3.751395 0.000000 6.694532 5.862693 3.273300 5.656457 1.015240 4.862453 4.417147 4.094107 6.360544 2.710353 2.101987 4.832825 6.858132 6.943653 6.698258 2.563108 1.760614 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:9,8,10,6,11,7,5,3,4,1,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:18O1O1N2NNC3C3C3CC3C3HHHHHHH/rB:;;s1s2;;;s3s4s6;s6;s6;s8;s3s5s10;s8;s9;s9;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 1.7251343 0.9370111 0.6283013 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= 3084 LenP2D= 11107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.07D-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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.447598574784 -546.560749335362 -0.113150760578 -546.744732328097 -0.183982992735 -546.519204203098 0.225528124999 -546.763221235693 -0.244017032595 -546.779169345133 -0.015948109440 -546.785705746892 -0.006536401758 -546.787429681636 -0.001723934744 -546.787503602637 -0.000073921001 -546.787513627731 -0.000010025094 -546.787495294874 0.000018332858 -546.787495203248 0.000000091626 -546.787495435216 -0.000000231968 -546.787495434264 0.000000000952 -546.787495463559 -0.000000029294 -546.787495481122 -0.000000017563 -546.787495481527 -0.000000000405 -546.787495481540 -0.000000000013 -546.787495481549 -0.000000000009 -546.787495482 19 5.443725786760e+02 -2.459724097323e+03 7.777113929125e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31082555. 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=31074814. 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= 3.78D+02 1.12D+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= 1.79D+02 3.79D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 9.75D-01 1.35D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 9.16D-04 3.20D-03. 42 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.08D-07 3.39D-05. 7 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 8.78D-12 3.37D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.54D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.103 5.926 111.208 2.061 2.740 46.874 279.933 22.993 267.471 20.923 28.925 89.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.400S 2018-04-19T01:42:12.000+02:00 -18.79495 -18.79340 -14.20001 -14.03014 -14.01627 -10.00397 -9.99580 -9.94562 -9.94031 -9.93564 -9.90295 -1.10262 -0.94741 -0.91349 -0.84426 -0.76129 -0.73487 -0.67427 -0.62781 -0.57997 -0.56811 -0.50654 -0.49806 -0.46457 -0.45648 -0.44729 -0.43098 -0.42455 -0.39540 -0.37635 -0.37010 -0.36676 -0.34457 -0.29712 -0.27703 -0.26164 -0.25162 -0.23623 -0.22534 -0.20479 -0.12786 -0.06668 -0.04382 0.04642 0.06594 0.07157 0.08665 0.09789 0.11568 0.12447 0.13679 0.14726 0.15957 0.16639 0.19303 0.20297 0.22814 0.23062 0.23482 0.24746 0.25208 0.27185 0.29182 0.30297 0.32016 0.34368 0.34812 0.35916 0.36260 0.37207 0.38974 0.40135 0.40587 0.41113 0.44081 0.44593 0.48729 0.49668 0.51352 0.54569 0.55707 0.56131 0.59307 0.60630 0.62196 0.64071 0.65144 0.67614 0.70279 0.73779 0.75917 0.79268 0.79815 0.83785 0.86384 0.87070 0.90734 0.91834 0.93826 0.97113 0.99382 1.05691 1.08934 1.09659 1.14231 1.16385 1.25228 1.29059 1.34752 1.42244 1.49101 1.57424 1.72742 22.27291 22.46709 22.53650 22.60960 22.64104 22.72072 31.32737 31.46514 31.54043 41.45901 41.54798 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 -0.208900 -0.169464 -0.005139 0.039893 -0.636370 0.339848 -0.005762 -0.274366 -0.765744 -0.311294 0.155703 0.245137 0.261664 0.241690 0.208962 0.228631 0.337614 0.317898 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 -0.208900 -0.169464 -0.005139 0.039893 0.019143 0.339848 -0.005762 -0.029229 -0.053429 -0.082663 0.155703 0.00000 -2.32557763e+00 1.44745092e+00 -3.93666756e-02 1.34102566e+02 5.92636129e+00 1.11207955e+02 2.06146252e+00 2.74039095e+00 4.68741452e+01 -9.3462 -4.0959 -0.0003 0.0005 0.0006 4.8651 44.9535 100.9296 156.7423 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 44.9283 100.9279 156.7379 162.3984 201.4341 295.3705 313.1426 368.1928 377.0194 379.0262 431.4097 478.4289 487.9361 521.9206 602.9315 657.6838 710.7131 747.7624 750.2725 756.6549 824.9721 910.1271 956.5996 985.6918 1035.6640 1043.3337 1071.0365 1158.8526 1207.2638 1247.4828 1334.8408 1345.8022 1383.7546 1395.9631 1408.8802 1456.6015 1470.1649 1493.2690 1538.7282 1608.0699 1632.4343 2992.4289 3080.5065 3090.1805 3137.4640 3160.7313 3555.6437 3708.8977 10.7654 3.6265 1.2371 3.0153 6.6417 3.4753 3.5009 3.8354 2.1108 2.1210 3.6667 5.3285 1.7788 1.6959 5.0207 8.7262 5.3764 4.9992 10.9325 5.8933 1.5758 4.4301 1.3272 1.6737 1.6997 1.5067 2.9812 1.2835 11.5425 2.6904 3.0195 2.9637 9.4403 5.0460 1.2869 1.1036 1.1410 3.7376 4.2105 1.7609 2.7921 1.0364 1.0974 1.1006 1.0883 1.0981 1.0452 1.1047 0.0128 0.0218 0.0179 0.0469 0.1588 0.1786 0.2023 0.3063 0.1768 0.1795 0.4021 0.7186 0.2495 0.2722 1.0753 2.2239 1.6000 1.6469 3.6258 1.9879 0.6319 2.1620 0.7156 0.9581 1.0741 0.9663 2.0149 1.0156 9.9118 2.4668 3.1699 3.1627 10.6501 5.7936 1.5051 1.3796 1.4530 4.9104 5.8737 2.6829 4.3839 5.4677 6.1356 6.1921 6.3119 6.4633 7.7855 8.9534 0.5734 1.2643 3.2652 2.7323 1.7071 5.0185 3.0621 17.3740 76.9032 73.6786 2.4091 3.0394 99.2180 71.8719 1.1260 12.1882 1.8513 0.0054 21.8227 4.1429 47.4543 5.7292 0.1236 1.9443 5.5138 6.8519 4.8041 7.4013 157.2971 4.2357 0.1237 11.2567 194.2408 22.1726 12.2986 12.6761 10.5611 132.7906 45.0438 8.8290 437.4152 22.8945 10.5398 21.0241 9.3215 15.9505 108.4745 39.3708 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.18 -0.18 0.48 0.17 0.26 -0.43 -0.01 -0.01 0.07 0.00 0.03 0.02 -0.01 0.02 0.17 0.00 -0.02 -0.09 -0.01 -0.01 0.00 0.01 -0.01 -0.11 0.04 -0.08 -0.15 0.00 -0.01 -0.03 0.00 0.00 0.07 0.01 -0.02 -0.19 -0.02 0.05 -0.13 0.05 -0.21 -0.06 0.10 -0.12 -0.33 0.00 -0.01 -0.05 -0.02 0.02 0.23 0.00 0.03 0.18 -0.05 0.03 0.09 0.05 -0.02 0.08 -0.01 0.00 -0.07 0.00 0.00 0.03 -0.01 -0.01 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.05 0.01 0.01 0.19 0.01 -0.03 -0.26 0.00 0.02 0.25 0.00 0.00 0.00 0.01 0.02 0.30 0.11 0.10 -0.32 -0.07 -0.13 -0.28 -0.01 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