Gaussian 09 GINC-KIMIK2080 CBGUSER 000250719 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17581.inp" -scrdir="/scratch/" chk=000250719.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 8 8 10 10 10 11 11 11 12 12 12 7 9 6 7 10 7 9 11 6 12 17 8 9 13 14 15 16 18 19 20 21 22 23 1.218 1.2138 1.4152 1.4483 1.4846 1.4018 1.4586 1.488 1.4031 1.4812 1.0189 1.3751 1.4356 1.0883 1.1141 1.1014 1.1028 1.1078 1.1028 1.103 1.104 1.1074 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 7 7 9 6 6 12 3 3 5 1 1 3 6 6 9 2 2 4 3 3 3 14 14 15 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 10 10 9 11 11 12 17 17 5 8 8 3 4 4 9 13 13 4 8 8 14 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 121.6454 121.7646 116.3921 124.2918 116.3995 119.3082 119.1421 118.2072 113.8055 117.0723 119.2028 123.652 119.0166 124.597 116.3838 123.9817 121.8751 114.1407 117.3085 128.2371 114.4532 109.6234 111.0518 111.2797 107.0088 107.1516 110.5532 109.3633 110.5976 110.6477 108.8165 108.8684 108.5043 113.268 110.0744 109.1351 108.072 108.7882 107.3238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 12 12 17 17 6 6 6 17 17 17 3 3 5 5 6 6 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 5 8 5 8 1 4 1 4 14 15 16 14 15 16 1 3 1 3 2 8 2 8 18 19 20 18 19 20 3 8 3 8 21 22 23 21 22 23 9 13 9 13 2 4 2 4 -174.6937 2.317 0.0095 177.0202 178.8821 -1.6755 3.9088 -176.6488 -175.9101 66.0556 -57.56 -0.9432 -118.9775 117.4068 -179.7444 0.848 0.0133 -179.3944 179.7496 -0.6217 -0.0014 179.6272 -177.8634 62.3149 -57.9464 1.907 -117.9147 121.824 -170.9437 12.191 -25.5114 157.6234 61.4939 -59.6146 -177.1547 -85.3793 153.5123 35.9721 -2.1314 178.4708 174.6708 -4.727 -179.1562 1.2639 0.2834 -179.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4234 LenP2D= 14814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00504 0.00580 0.00657 0.00988 0.01038 0.01234 0.01309 0.01489 0.01811 0.01897 0.02029 0.04381 0.04544 0.07068 0.07085 0.07304 0.07329 0.07645 0.07666 0.15614 0.15933 0.15978 0.16000 0.16000 0.16000 0.16007 0.16042 0.16082 0.16181 0.16288 0.21965 0.23445 0.24463 0.24936 0.24995 0.25048 0.25778 0.27127 0.31481 0.32211 0.32857 0.32898 0.33213 0.33341 0.33358 0.33370 0.33377 0.33537 0.33818 0.34274 0.34653 0.35043 0.36659 0.37820 0.40650 0.43739 0.44490 0.44880 0.47217 0.49921 0.82896 0.97258 RFO step: Lambda=-1.68412351D-06. 1 2 3 0.00197512 0.00000686 0.00000000 0.00004277 0.00004254 0.00004254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.39281 2.39834 2.65773 2.70148 2.78580 2.63643 2.74541 2.79475 2.61180 2.76769 1.92185 2.63059 2.72344 2.05691 2.07946 2.09063 2.09103 2.07886 2.08343 2.08376 2.09150 2.09188 2.08177 2.12701 2.11982 2.03635 2.18152 2.03419 2.06747 2.13155 2.08483 2.06672 2.03627 2.09847 2.14844 2.11145 2.14326 2.02848 2.12726 2.12065 2.03527 2.08928 2.19027 2.00363 1.86362 1.94247 1.94328 1.89471 1.89375 1.92378 1.86364 1.92437 1.92518 1.93082 1.92882 1.89133 1.94330 1.94528 1.90315 1.88869 1.89113 1.89083 3.14031 0.00065 -0.00214 3.14139 3.14041 -0.00216 -0.00037 3.14025 3.13910 1.07411 -1.07983 -0.00331 -2.06829 2.06095 -3.14003 0.00256 0.00058 -3.14002 3.14003 -0.00136 -0.00056 3.14123 3.13300 1.03455 -1.05369 -0.00951 -2.10796 2.08699 -3.13848 0.00111 0.01659 -3.12700 1.05601 -1.05478 -3.14141 -2.09893 2.07346 -0.01316 0.00065 3.14117 -3.13888 0.00164 3.14148 -0.00033 0.00091 -3.14090 0.00068 0.00055 -0.00005 -0.00020 0.00000 -0.00028 0.00003 0.00001 -0.00004 -0.00005 -0.00006 0.00006 -0.00020 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00018 -0.00012 -0.00007 -0.00001 0.00008 -0.00005 0.00003 0.00002 0.00017 0.00002 -0.00019 -0.00012 0.00000 0.00012 -0.00009 -0.00006 0.00015 0.00002 -0.00009 0.00007 -0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00001 -0.00005 0.00003 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00079 0.00069 -0.00053 -0.00032 -0.00004 -0.00050 -0.00001 0.00002 0.00049 -0.00002 0.00013 0.00023 -0.00022 -0.00014 -0.00006 0.00013 -0.00008 -0.00005 0.00005 -0.00003 0.00008 -0.00014 0.00001 -0.00032 0.00029 0.00003 -0.00016 0.00039 -0.00024 0.00004 -0.00047 -0.00024 -0.00010 0.00041 -0.00032 -0.00015 -0.00019 0.00033 -0.00043 -0.00034 0.00076 -0.00018 0.00005 0.00015 -0.00011 0.00006 -0.00026 0.00021 0.00079 -0.00063 -0.00007 -0.00008 -0.00018 0.00004 0.00051 -0.00021 0.00038 -0.00054 -0.00015 0.00009 0.00024 -0.00002 0.00124 0.00006 0.00080 -0.00037 -0.00109 0.00012 -0.00067 0.00053 0.00165 0.00143 0.00239 0.00124 0.00102 0.00198 0.00076 -0.00046 0.00068 -0.00054 0.00009 0.00059 0.00017 0.00067 0.00135 0.00139 0.00182 0.00127 0.00132 0.00174 0.00088 0.00209 -0.01129 -0.01008 -0.00272 -0.00272 -0.00227 0.00931 0.00932 0.00976 0.00010 0.00067 -0.00115 -0.00057 0.00014 -0.00039 -0.00040 -0.00094 0.00030 0.00020 0.00009 -0.00016 0.00007 -0.00036 0.00021 0.00004 -0.00042 -0.00010 -0.00016 0.00005 -0.00033 0.00005 0.00003 -0.00002 0.00002 -0.00008 0.00003 -0.00001 -0.00003 0.00007 0.00001 -0.00004 0.00036 -0.00032 -0.00019 -0.00026 0.00045 -0.00018 0.00013 0.00002 0.00045 -0.00005 -0.00040 -0.00024 0.00006 0.00018 -0.00005 -0.00028 0.00033 0.00018 -0.00034 0.00016 -0.00008 -0.00013 0.00001 0.00008 -0.00010 0.00021 -0.00016 -0.00007 -0.00017 0.00007 0.00033 -0.00001 -0.00020 0.00051 0.00009 -0.00008 -0.00034 0.00001 -0.00030 -0.00015 0.00057 0.00072 0.00092 0.00000 0.00009 -0.00083 -0.00003 -0.00001 -0.00019 0.00079 0.00081 0.00063 -0.00069 0.00025 -0.00061 0.00032 0.00032 -0.00031 0.00025 -0.00039 0.00105 0.00109 0.00126 0.00112 0.00116 0.00133 0.00073 0.00058 0.00311 0.00296 -0.00337 -0.00348 -0.00386 -0.00572 -0.00583 -0.00622 0.00007 0.00112 0.00023 0.00127 -0.00054 0.00014 -0.00153 -0.00085 0.00110 0.00088 -0.00044 -0.00048 0.00003 -0.00086 0.00020 0.00006 0.00007 -0.00012 -0.00002 0.00028 -0.00056 -0.00009 -0.00003 0.00010 -0.00007 -0.00013 0.00008 -0.00004 0.00006 -0.00007 0.00002 -0.00036 0.00065 -0.00029 -0.00034 0.00013 0.00022 0.00012 -0.00009 0.00003 0.00036 0.00036 -0.00072 -0.00039 -0.00014 0.00052 -0.00048 -0.00061 0.00109 -0.00001 -0.00030 0.00030 -0.00019 -0.00007 -0.00026 0.00029 0.00069 -0.00042 -0.00023 -0.00015 -0.00035 0.00011 0.00084 -0.00022 0.00018 -0.00003 -0.00006 0.00000 -0.00009 -0.00001 0.00093 -0.00009 0.00137 0.00035 -0.00017 0.00011 -0.00059 -0.00031 0.00162 0.00142 0.00220 0.00204 0.00183 0.00261 0.00007 -0.00022 0.00007 -0.00022 0.00042 0.00028 0.00042 0.00028 0.00239 0.00248 0.00308 0.00239 0.00248 0.00308 0.00161 0.00266 -0.00817 -0.00711 -0.00609 -0.00620 -0.00613 0.00359 0.00348 0.00355 0.00017 0.00179 -0.00093 0.00069 -0.00039 -0.00025 -0.00194 -0.00179 2.39391 2.39923 2.65729 2.70101 2.78582 2.63557 2.74561 2.79481 2.61187 2.76757 1.92183 2.63087 2.72288 2.05682 2.07943 2.09073 2.09096 2.07873 2.08351 2.08372 2.09156 2.09182 2.08178 2.12665 2.12047 2.03607 2.18117 2.03432 2.06769 2.13167 2.08475 2.06676 2.03663 2.09883 2.14773 2.11106 2.14312 2.02900 2.12678 2.12004 2.03637 2.08928 2.18998 2.00393 1.86343 1.94240 1.94303 1.89501 1.89444 1.92336 1.86341 1.92422 1.92483 1.93093 1.92966 1.89110 1.94348 1.94525 1.90309 1.88869 1.89104 1.89082 3.14124 0.00056 -0.00077 -3.14145 3.14024 -0.00205 -0.00096 3.13994 3.14072 1.07553 -1.07763 -0.00127 -2.06646 2.06357 -3.13996 0.00234 0.00065 -3.14023 3.14044 -0.00108 -0.00014 3.14152 3.13540 1.03704 -1.05061 -0.00711 -2.10547 2.09006 -3.13688 0.00378 0.00842 -3.13411 1.04992 -1.06098 3.13565 -2.09533 2.07694 -0.00961 0.00081 -3.14023 -3.13981 0.00233 3.14109 -0.00058 -0.00103 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000682 0.000105 0.007725 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749324e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 8 8 10 10 10 11 11 11 12 12 12 7 9 6 7 10 7 9 11 6 12 17 8 9 13 14 15 16 18 19 20 21 22 23 1.2662 1.2691 1.4064 1.4296 1.4742 1.3951 1.4528 1.4789 1.3821 1.4646 1.017 1.392 1.4412 1.0885 1.1004 1.1063 1.1065 1.1001 1.1025 1.1027 1.1068 1.107 1.1016 -DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 7 7 9 6 6 12 3 3 5 1 1 3 6 6 9 2 2 4 3 3 3 14 14 15 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 10 10 9 11 11 12 17 17 5 8 8 3 4 4 9 13 13 4 8 8 14 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 121.8687 121.4568 116.6745 124.9918 116.5507 118.4575 122.129 119.4521 118.4145 116.6696 120.2335 123.0967 120.9771 122.7995 116.2233 121.8831 121.5043 116.6126 119.7071 125.4935 114.7994 106.7777 111.2954 111.3419 108.5592 108.5037 110.2245 106.7789 110.2583 110.3048 110.6278 110.5132 108.365 111.3427 111.4562 109.0423 108.2137 108.354 108.3368 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 12 12 17 17 6 6 6 17 17 17 3 3 5 5 6 6 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 5 8 5 8 1 4 1 4 14 15 16 14 15 16 1 3 1 3 2 8 2 8 18 19 20 18 19 20 3 8 3 8 21 22 23 21 22 23 9 13 9 13 2 4 2 179.9265 0.0374 -0.1224 -180.0115 179.9322 -0.1238 -0.0211 179.9229 179.8569 61.5421 -61.8696 -0.1896 -118.5043 118.0839 -179.9104 0.1466 0.0331 -179.9098 179.9103 -0.078 -0.0322 179.9795 179.5079 59.2756 -60.3717 -0.5447 -120.777 119.5757 -179.8218 0.0638 0.9506 -179.1638 60.5051 -60.4347 180.0108 -120.2596 118.8006 -0.754 0.0371 -180.0243 -179.8447 0.094 179.9934 -0.0191 0.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606300 0.000000 2.300476 4.079098 0.000000 2.321068 2.285919 2.422169 0.000000 4.702486 4.830180 2.403960 4.213588 0.000000 3.590112 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1.395141 3.706098 2.478846 0.000000 4.128191 2.410745 2.426392 2.438048 2.439092 1.392048 2.862136 0.000000 3.684481 1.269147 2.861439 1.452809 3.758761 2.476710 2.526208 1.441180 0.000000 2.752839 5.602189 1.474179 3.732458 2.796159 2.512989 2.471639 3.785212 4.335329 0.000000 2.754283 2.793485 3.743357 1.478916 5.647116 4.267982 2.445028 3.799076 2.519022 4.916402 0.000000 6.075337 5.201334 3.745960 5.147675 1.464600 2.491654 4.967235 2.922091 4.363259 4.255629 6.604173 0.000000 5.216486 2.666325 3.422957 3.419844 2.725253 2.169364 3.950337 1.088470 2.160362 4.678902 4.669812 2.617266 0.000000 2.181089 5.981669 2.078608 3.834593 3.869055 3.384778 2.443860 4.504549 4.755298 1.100404 4.753302 5.333205 5.491679 0.000000 3.502546 6.105824 2.140500 4.383998 2.809634 2.852172 3.207802 4.158796 4.854922 1.106313 5.593868 4.171463 4.942928 1.791582 0.000000 3.498274 6.106618 2.141239 4.383538 2.816328 2.855167 3.205801 4.161013 4.855820 1.106525 5.592714 4.179574 4.946017 1.791131 1.815134 0.000000 4.778432 5.716290 2.540743 4.715195 1.017000 2.080084 3.968865 3.345324 4.556023 2.375958 6.163921 2.144036 3.734083 3.472823 2.229297 2.226732 0.000000 3.826891 2.237400 4.480832 2.082474 6.084353 4.714157 3.339547 3.929237 2.498845 5.781691 1.100083 6.844010 4.602325 5.740198 6.419325 6.421552 6.733512 0.000000 2.728524 3.558095 4.075660 2.128814 6.102354 4.758540 2.734951 4.433745 3.251255 5.088117 1.102504 7.132088 5.333387 4.784924 5.632764 5.910604 6.535223 1.811148 0.000000 2.743346 3.545737 4.082592 2.129530 6.105136 4.760031 2.743538 4.429677 3.244516 5.098845 1.102680 7.132662 5.327007 4.799969 5.923329 5.639333 6.537120 1.810038 1.788150 0.000000 6.377163 4.995303 4.134948 5.228342 2.133050 2.831473 5.223019 2.932048 4.301897 4.799935 6.630447 1.106776 2.431614 5.835901 4.590796 4.940276 2.884602 6.763705 7.081960 7.304097 0.000000 6.381119 4.995852 4.138337 5.231607 2.134606 2.832864 5.226551 2.931831 4.303312 4.803810 6.634273 1.106975 2.428438 5.841237 4.935497 4.602144 2.878928 6.769508 7.307694 7.084110 1.793386 0.000000 6.817142 6.301728 4.471282 6.132224 2.100344 3.382419 5.798639 3.998008 5.436945 4.666418 7.603971 1.101623 3.712701 5.766814 4.435373 4.444300 2.312662 7.901060 8.093753 8.095623 1.790636 1.790604 0.000000 1.3196922 0.8087124 0.5063488 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4235 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.93D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.011276869878 -587.067029942038 -0.055753072159 -587.201737286509 -0.134707344471 -586.549724867546 0.652012418963 -587.285758523821 -0.736033656275 -587.325374695402 -0.039616171581 -587.333950405448 -0.008575710045 -587.334167323167 -0.000216917720 -587.334204910606 -0.000037587439 -587.334209285958 -0.000004375351 -587.334244692202 -0.000035406244 -587.334244439030 0.000000253172 -587.334244879523 -0.000000440493 -587.334244907843 -0.000000028320 -587.334244931008 -0.000000023165 -587.334244931896 -0.000000000888 -587.334244931916 -0.000000000020 -587.334244931935 -0.000000000019 -587.334244931939 -0.000000000004 -587.334244932 19 5.848719474379e+02 -2.827410192323e+03 9.273212425852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34099515e+00 8.83465330e-01 2.23785867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.040305050 0.052533936 -0.002237406 0.030823499 -0.072466386 0.001101526 -0.002789170 -0.002606618 -0.003601255 -0.000178756 0.009372150 -0.000763273 0.003458677 -0.010447025 0.009368027 -0.004054665 0.020674265 -0.003484352 -0.037656260 -0.047192413 0.003703810 -0.003852992 -0.018022354 0.000561525 -0.018219765 0.066438854 -0.000463700 0.006533660 0.002295387 -0.001447784 0.000320245 -0.003589665 -0.000402835 0.000540670 0.001006196 -0.009022961 -0.002319151 0.000399108 0.000149033 -0.002549585 -0.010558599 0.001626198 -0.003070998 0.000161927 0.002289420 -0.002556974 -0.002080763 -0.000552409 0.002576042 0.004436652 -0.001812607 -0.006825375 0.003614710 0.000283780 -0.000999440 0.001515197 0.000137230 -0.001394997 0.001477342 0.000170302 0.001536689 -0.000344409 0.003005650 -0.000474443 0.002282126 0.001279103 0.000848039 0.001100382 0.000112978 0.072466386 0.017250615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -587.345444354234 -587.345518512809 -0.000074158575 -587.345517287918 0.000001224891 -587.345518931537 -0.000001643619 -587.345522785782 -0.000003854245 -587.345522812147 -0.000000026365 -587.345522963413 -0.000000151266 -587.345523001904 -0.000000038491 -587.345523022753 -0.000000020849 -587.345523023200 -0.000000000447 -587.345523023251 -0.000000000051 -587.345523023270 -0.000000000019 -587.345523023263 0.000000000008 -587.345523023 13 5.846444405584e+02 -2.825048629657e+03 9.262176748072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742328 -18.722796 -14.069188 -14.052109 -14.045837 -10.037265 -10.011554 -9.996963 -9.954051 -9.950680 -9.913728 -9.898587 -0.980902 -0.933766 -0.919845 -0.863201 -0.845606 -0.726413 -0.682435 -0.660890 -0.634661 -0.581541 -0.574353 -0.542832 -0.487684 -0.457418 -0.450198 -0.444499 -0.416102 -0.406954 -0.405909 -0.396833 -0.383469 -0.371149 -0.355475 -0.354350 -0.347158 -0.335264 -0.327902 -0.318321 -0.237474 -0.232854 -0.220328 -0.196652 -0.189389 -0.045359 -0.026002 0.024431 0.059406 0.071469 0.072473 0.088854 0.098897 0.100117 0.114126 0.122008 0.150115 0.154021 0.154513 0.156911 0.160188 0.183861 0.186194 0.194133 0.195615 0.208211 0.221899 0.222737 0.240805 0.245275 0.255161 0.274909 0.294422 0.303377 0.304360 0.311646 0.317700 0.329897 0.347971 0.365647 0.367456 0.376802 0.380305 0.390645 0.427438 0.432614 0.446273 0.469108 0.488685 0.509940 0.518114 0.540725 0.554186 0.560969 0.608096 0.626949 0.643267 0.666790 0.727107 0.752970 0.788705 0.795672 0.801570 0.823470 0.843699 0.860539 0.870234 0.890521 0.911068 0.944845 0.961021 0.989894 1.020769 1.035142 1.043978 1.048354 1.060551 1.086039 1.098956 1.114998 1.149547 1.196537 1.244072 1.276507 1.345379 1.413192 1.430175 1.488214 1.675982 1.723941 22.296372 22.404215 22.519701 22.530983 22.542704 22.575316 22.709274 31.460666 31.488456 31.524451 41.551295 41.581097 29.117602 29.117643 22.045445 22.046417 22.045076 15.958948 15.958307 15.957542 15.958258 15.956868 15.957130 15.953067 2.207250 2.509907 2.033739 2.183551 2.124451 1.646060 1.550010 1.686963 1.586483 1.804439 1.693068 1.455130 1.449046 1.615939 1.091686 1.546009 1.067515 1.089634 1.528840 1.236423 1.912912 1.292377 1.597599 1.146903 1.954578 1.519504 1.848830 1.415680 1.903025 2.387807 2.025665 2.440618 1.698276 2.031320 2.197949 1.316588 1.804763 1.386863 2.087921 1.166678 1.220100 1.511353 1.701108 1.241234 1.480086 1.622369 1.045753 1.059585 2.049890 1.973116 0.988881 1.332660 1.626079 1.424936 1.987951 1.287966 1.271699 1.567275 1.929120 1.577646 1.718536 1.328382 2.210780 1.803000 2.319294 2.004213 1.784594 1.384738 1.747653 2.357021 1.418158 2.368986 2.237324 1.446025 2.013353 2.994779 2.233734 2.922640 2.392335 3.012856 2.132949 2.141867 2.349104 2.240797 2.360137 2.368580 2.436062 2.783824 2.677287 2.640961 2.579321 3.033957 2.935775 2.827911 2.870858 3.025078 2.642008 2.896386 2.954752 2.918756 2.720332 2.501598 2.657844 2.558037 2.619901 2.543949 2.735630 2.677645 2.915872 2.855795 2.832496 2.840448 2.853768 3.792309 3.864689 4.238147 5.191909 5.198999 57.401810 57.399640 57.392263 57.400107 57.393774 57.393038 57.392605 80.071549 80.074283 80.072184 105.844806 105.843322 5.846444405584D+02 PT1098.700S 2018-02-10T07:17:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.246483 -0.241038 -0.249181 -0.225042 -0.386022 0.435521 0.236298 -0.429060 0.207126 -0.668603 -0.609634 -0.639051 0.252632 0.297439 0.226172 0.245957 0.311931 0.272431 0.243006 0.244188 0.239538 0.250791 0.231084 0.00000 -10.03727 -10.01155 -9.99696 -9.95405 -9.95068 -9.91373 -9.89859 -0.98090 -0.93377 -0.91984 -0.86320 -0.84561 -0.72641 -0.68243 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13251 0.85920 0.97080 0.86115 1.21596 1.09765 1.07065 0.37919 0.28955 0.40741 1.13252 0.85919 0.97182 0.86077 1.24190 1.08795 1.04795 0.39724 0.28651 0.39637 1.15913 0.83111 0.81848 0.71361 0.95811 0.95584 1.18513 0.09882 0.07377 0.43455 1.15924 0.83099 0.82826 0.70977 0.96937 0.96084 1.14515 0.12793 0.04308 0.43350 1.15904 0.83130 0.81193 0.71714 0.94241 0.97476 1.21678 0.10833 0.15573 0.49244 1.17443 0.81423 0.77869 0.19379 0.83501 0.90266 0.80697 -0.07007 -0.07374 0.18586 1.17444 0.81443 0.78956 0.14006 0.83973 0.87062 0.79715 0.10536 0.07048 0.16343 1.17414 0.81425 0.73359 0.52242 0.89225 0.90714 0.89723 0.05083 0.11293 0.31583 1.17454 0.81403 0.79031 0.23173 0.91079 0.82044 0.75856 0.07533 0.04524 0.17262 1.17421 0.81437 0.72997 0.72739 0.95193 0.80103 0.94842 0.21401 0.12248 0.18822 1.17424 0.81436 0.73519 0.70054 0.73490 0.99720 0.96056 0.06916 0.19905 0.21797 1.17424 0.81443 0.73291 0.70511 0.87674 0.84847 0.96338 0.16497 0.13147 0.21670 0.50922 0.23272 0.49827 0.19979 0.50988 0.25619 0.50990 0.25679 0.49532 0.16936 0.50264 0.22458 0.50919 0.24684 0.50921 0.24697 0.50924 0.24310 0.50923 0.24369 0.51173 0.26236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.284070 -0.282237 -0.228560 -0.208130 -0.409854 0.452167 0.234751 -0.420616 0.206394 -0.672025 -0.603167 -0.628422 0.258055 0.301941 0.233930 0.233308 0.335312 0.272780 0.243975 0.243815 0.247657 0.247084 0.225913 0.00000 -2.65690190e+00 1.02417447e+00 -3.53888529e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7532 2.6032 -0.0090 7.2375 -56.3834 -82.6852 -72.1980 -1.5492 -0.4764 0.6007 14.0388 -12.2630 -1.7758 -1.5492 -0.4764 0.6007 -31.6165 25.6054 -11.2540 -46.3415 -4.6022 -1.8904 7.1007 0.9459 -4.3178 2.5475 -1447.9199 -1102.1502 -93.3600 -10.2021 8.9780 11.3369 26.2759 15.0120 20.7407 -475.7673 -300.7708 -182.9010 7.6922 2.6983 1.7841 0 -587.345523 4.249E-9 2.086E-4 10.4375298,-9.1172634,-1.3202664,-1.1518271,-0.3541638,0.4466154 C01 [X(C7H11N3O2)] -2.6569019 1.0241745 -0.0035389 @ 0.000324403 0.000600617 -0.000037411 0.000237518 -0.000499139 0.000030200 0.000048032 -0.000009585 -0.000080302 0.000015061 0.000246904 -0.000034176 -0.000049017 -0.000090543 -0.000115423 0.000091988 0.000229774 0.000065993 -0.000473342 -0.000942860 0.000077777 0.000206713 -0.000321351 0.000089670 -0.000505457 0.000669660 -0.000026390 0.000108459 0.000109602 -0.000028885 0.000108807 -0.000078392 -0.000062009 0.000075631 0.000045980 -0.000002035 -0.000077697 0.000068280 -0.000058982 0.000033346 -0.000021063 0.000009319 -0.000020888 -0.000011228 0.000015422 -0.000022560 -0.000033743 0.000033641 0.000019323 -0.000049012 0.000053121 -0.000053334 0.000022671 0.000019840 -0.000004682 0.000020251 0.000011753 -0.000039207 0.000061251 0.000019714 -0.000007066 -0.000011496 -0.000006807 -0.000010579 -0.000001926 -0.000007296 -0.000005452 -0.000004654 0.000033268 158.0938 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000250719 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18178.inp" -scrdir="/scratch/" chk=000250719-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000946 0.000210 0.020917 0.005550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.151208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.8409873503 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693042 0.000000 2.347407 4.129004 0.000000 2.337441 2.355603 2.398467 0.000000 4.720720 4.846268 2.373421 4.168990 0.000000 3.629403 3.659945 1.406410 2.789171 1.382102 0.000000 1.266222 3.653240 1.429564 1.395141 3.706098 2.478847 0.000000 4.128191 2.410745 2.426393 2.438048 2.439092 1.392048 2.862137 0.000000 3.684481 1.269147 2.861439 1.452808 3.758761 2.476710 2.526208 1.441181 0.000000 2.752840 5.602188 1.474179 3.732457 2.796158 2.512989 2.471640 3.785212 4.335329 0.000000 2.754283 2.793485 3.743358 1.478917 5.647117 4.267982 2.445028 3.799077 2.519022 4.916403 0.000000 6.075337 5.201334 3.745960 5.147675 1.464601 2.491654 4.967236 2.922091 4.363259 4.255629 6.604174 0.000000 5.216486 2.666325 3.422957 3.419844 2.725254 2.169363 3.950337 1.088469 2.160362 4.678901 4.669812 2.617266 0.000000 2.181089 5.981669 2.078608 3.834593 3.869055 3.384779 2.443860 4.504549 4.755298 1.100404 4.753303 5.333206 5.491679 0.000000 3.502545 6.105823 2.140500 4.383997 2.809634 2.852172 3.207802 4.158796 4.854921 1.106312 5.593868 4.171463 4.942928 1.791582 0.000000 3.498274 6.106618 2.141239 4.383538 2.816329 2.855168 3.205801 4.161014 4.855820 1.106525 5.592714 4.179575 4.946017 1.791130 1.815134 0.000000 4.778432 5.716290 2.540742 4.715195 1.017000 2.080084 3.968865 3.345324 4.556023 2.375958 6.163921 2.144036 3.734083 3.472823 2.229298 2.226733 0.000000 3.826891 2.237399 4.480832 2.082474 6.084353 4.714157 3.339546 3.929237 2.498845 5.781691 1.100083 6.844010 4.602324 5.740198 6.419324 6.421552 6.733511 0.000000 2.728524 3.558094 4.075660 2.128814 6.102354 4.758541 2.734951 4.433746 3.251256 5.088118 1.102503 7.132089 5.333387 4.784925 5.632764 5.910604 6.535223 1.811148 0.000000 2.743347 3.545737 4.082592 2.129531 6.105137 4.760032 2.743538 4.429678 3.244516 5.098846 1.102680 7.132663 5.327008 4.799969 5.923329 5.639333 6.537121 1.810038 1.788150 0.000000 6.377162 4.995302 4.134948 5.228341 2.133050 2.831473 5.223019 2.932047 4.301897 4.799935 6.630447 1.106775 2.431614 5.835901 4.590796 4.940276 2.884601 6.763704 7.081960 7.304098 0.000000 6.381119 4.995852 4.138336 5.231606 2.134606 2.832863 5.226551 2.931830 4.303312 4.803810 6.634274 1.106975 2.428437 5.841237 4.935497 4.602144 2.878928 6.769507 7.307694 7.084110 1.793385 0.000000 6.817142 6.301728 4.471282 6.132223 2.100344 3.382418 5.798639 3.998008 5.436945 4.666418 7.603971 1.101622 3.712701 5.766814 4.435372 4.444300 2.312661 7.901060 8.093753 8.095623 1.790636 1.790604 0.000000 C7H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,10,11,8,6,9,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.1,12.1/rA:23O1O1NNNC3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s2s4s8;s3;s4;s5;s8;s10;s10;s10;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3196924 0.8087123 0.5063488 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= 4465 NPrTT= 22863 LenC2= 4235 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.93D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.010185822606 -586.531195163174 0.478990659432 -587.076487395279 -0.545292232105 -587.342446571664 -0.265959176385 -587.342634152261 -0.000187580597 -587.345231609343 -0.002597457082 -587.345454650432 -0.000223041088 -587.345521904476 -0.000067254045 -587.345541700942 -0.000019796465 -587.345523833248 0.000017867693 -587.345522009921 0.000001823327 -587.345524327874 -0.000002317953 -587.345524332370 -0.000000004496 -587.345524364076 -0.000000031705 -587.345524370947 -0.000000006871 -587.345524371275 -0.000000000329 -587.345524371307 -0.000000000031 -587.345524371313 -0.000000000007 -587.345524371 18 5.846444473697e+02 -2.825048615177e+03 9.262176560856e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.48D+02 1.02D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 1.17D+02 2.35D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 3.73D-01 8.69D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 1.29D-04 1.37D-03. 46 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 2.37D-08 2.07D-05. 8 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 3.53D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 4.99D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.742 -5.785 119.509 -0.013 0.000 57.718 241.594 -32.067 257.451 -0.042 0.025 88.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.300S 2018-02-10T07:20:25.000+01:00 -18.74233 -18.72280 -14.06919 -14.05210 -14.04584 -10.03726 -10.01156 -9.99696 -9.95405 -9.95068 -9.91373 -9.89859 -0.98090 -0.93377 -0.91984 -0.86320 -0.84561 -0.72641 -0.68243 -0.66089 -0.63466 -0.58154 -0.57435 -0.54283 -0.48768 -0.45742 -0.45020 -0.44450 -0.41610 -0.40695 -0.40591 -0.39683 -0.38347 -0.37115 -0.35548 -0.35435 -0.34716 -0.33527 -0.32790 -0.31832 -0.23747 -0.23285 -0.22033 -0.19665 -0.18939 -0.04536 -0.02600 0.02443 0.05941 0.07147 0.07247 0.08885 0.09890 0.10012 0.11412 0.12201 0.15011 0.15402 0.15453 0.15691 0.16019 0.18386 0.18619 0.19413 0.19561 0.20821 0.22190 0.22275 0.24080 0.24527 0.25516 0.27491 0.29442 0.30338 0.30435 0.31164 0.31770 0.32989 0.34796 0.36565 0.36745 0.37680 0.38028 0.39064 0.42743 0.43259 0.44626 0.46911 0.48868 0.50994 0.51811 0.54072 0.55418 0.56096 0.60809 0.62695 0.64326 0.66679 0.72710 0.75297 0.78870 0.79567 0.80158 0.82348 0.84370 0.86054 0.87024 0.89053 0.91107 0.94484 0.96102 0.98989 1.02076 1.03515 1.04398 1.04836 1.06054 1.08604 1.09896 1.11500 1.14954 1.19654 1.24406 1.27651 1.34538 1.41319 1.43016 1.48820 1.67598 1.72394 22.29637 22.40421 22.51970 22.53098 22.54271 22.57532 22.70927 31.46067 31.48846 31.52445 41.55130 41.58110 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.284073 -0.282222 -0.228551 -0.208103 -0.409842 0.452115 0.234757 -0.420605 0.206355 -0.672008 -0.603170 -0.628395 0.258056 0.301941 0.233932 0.233298 0.335303 0.272782 0.243972 0.243820 0.247653 0.247078 0.225906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.284073 -0.282222 -0.228551 -0.208103 -0.074539 0.452115 0.234757 -0.162548 0.206355 0.097163 0.157404 0.092241 0.00000 -2.66265747e+00 1.00910986e+00 -3.68181626e-03 1.38741593e+02 -5.78471958e+00 1.19509470e+02 -1.32013768e-02 4.11076847e-04 5.77177176e+01 -9.3823 -0.0006 0.0000 0.0002 7.1968 9.9672 70.2538 105.1731 117.0754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2480 105.1487 117.0668 120.9904 165.7218 180.0085 199.8921 222.2186 225.2088 295.7488 320.6103 337.5576 357.5485 390.3710 404.5977 464.7244 492.3198 598.3475 644.6193 673.4804 680.9985 706.5870 723.3529 782.0347 876.0322 961.5178 1036.5301 1062.8653 1123.2312 1126.1314 1130.6040 1151.4130 1182.8150 1197.3524 1240.7696 1252.1827 1283.8221 1339.8035 1355.7044 1422.6527 1432.8546 1443.5926 1467.2870 1476.7213 1478.3527 1481.8807 1498.6142 1502.8443 1537.8260 1575.5042 1636.4859 1655.3630 2968.7761 2970.6985 3007.6194 3042.0750 3053.0513 3098.5744 3107.7894 3112.5120 3134.0715 3223.2138 3610.0387 3.5023 2.5910 1.3571 2.2135 1.3263 1.6392 3.2327 1.4891 3.7286 3.5577 2.8743 1.3270 3.6656 6.6589 5.8523 5.8189 6.3457 6.9307 4.2718 3.7015 4.6467 4.5267 6.3471 1.9946 3.0969 2.5303 3.7312 2.0703 1.2904 1.2850 1.3056 1.7641 2.0397 4.8061 3.0956 3.2911 2.2358 2.8273 2.2591 1.2863 1.2442 1.1749 1.0398 1.0654 1.0462 1.0960 1.0970 1.0448 2.3429 8.0616 8.7188 7.5936 1.0364 1.0361 1.0329 1.1017 1.1033 1.1022 1.0982 1.0958 1.1019 1.0920 1.0772 0.0102 0.0169 0.0110 0.0191 0.0215 0.0313 0.0761 0.0433 0.1114 0.1833 0.1741 0.0891 0.2761 0.5979 0.5644 0.7404 0.9062 1.4620 1.0458 0.9892 1.2697 1.3316 1.9567 0.7187 1.4003 1.3783 2.3619 1.3780 0.9592 0.9601 0.9833 1.3780 1.6813 4.0596 2.8079 3.0404 2.1712 2.9903 2.4463 1.5338 1.5050 1.4426 1.3190 1.3689 1.3472 1.4180 1.4516 1.3902 3.2645 11.7900 13.7572 12.2599 5.3821 5.3871 5.5047 6.0069 6.0591 6.2349 6.2492 6.2545 6.3768 6.6845 8.2710 1.6816 0.6923 2.8457 4.4508 6.8877 7.2843 0.2029 1.7889 2.7928 22.8914 4.7837 76.6576 5.5440 18.3806 12.9193 10.5994 13.4061 12.8019 0.7389 2.5726 4.5377 0.6132 9.9963 58.6788 6.8791 43.9534 5.7427 21.6194 0.0017 0.9559 0.0790 4.6772 12.6743 32.6915 37.0121 7.3339 62.9503 70.2027 41.8854 89.2132 63.8515 34.9912 15.7000 5.9333 15.5721 61.4815 39.8950 19.4820 321.4280 281.1524 116.0690 829.2715 59.0978 51.3954 33.1647 31.0537 29.5031 21.2209 18.0854 2.1166 0.7816 2.2598 56.2917 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.26 0.00 -0.09 0.22 0.00 0.09 0.22 0.00 0.00 -0.02 0.00 0.00 -0.10 0.10 0.12 -0.33 -0.10 -0.12 -0.32 -0.16 -0.05 -0.24 0.16 0.05 -0.24 0.00 0.00 -0.39 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.36 0.02 0.20 -0.23 -0.01 -0.20 -0.23 0.00 0.00 0.34 0.00 0.00 -0.23 0.07 -0.08 -0.10 -0.07 0.08 -0.10 -0.24 0.01 -0.05 0.24 -0.01 -0.05 0.00 0.00 -0.39 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 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