Gaussian 09 GINC-KIMIK2078 CBGUSER 000259272 EM64L-G09RevD.01 21-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 224.14530639999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24198.inp" -scrdir="/scratch/" chk=000259272.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 000259272 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 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 1 2 3 3 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 5 6 7 25 26 12 8 9 10 11 10 11 18 19 13 14 15 20 16 21 17 22 17 23 24 1.3294 1.3294 1.2445 1.446 1.3844 1.0029 1.0029 1.4476 1.4098 1.4098 1.4182 1.4182 1.3886 1.3886 1.0872 1.0872 1.4047 1.4047 1.3966 1.0886 1.3966 1.0886 1.3991 1.0896 1.3991 1.0896 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 5 7 7 25 3 3 3 8 4 4 10 1 1 6 2 2 6 7 7 8 7 7 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 25 26 26 12 8 9 9 10 11 11 6 10 10 6 11 11 8 18 18 9 19 19 13 14 14 15 20 20 16 21 21 17 22 22 17 23 23 16 24 24 116.3937 121.3333 121.3332 117.3335 118.4604 121.8396 121.8385 115.9064 119.925 119.925 120.1498 118.5624 117.9847 123.4528 118.5625 117.9848 123.4527 118.516 120.8183 120.6656 118.5161 120.8182 120.6655 119.2284 119.2337 121.158 118.9484 120.3813 120.6702 118.9485 120.3811 120.6703 120.4349 119.6135 119.9514 120.4348 119.6139 119.9512 120.0725 119.9638 119.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 5 5 25 25 26 26 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 6 6 2 2 6 6 5 5 14 14 5 5 13 13 12 12 20 20 12 12 21 21 13 13 22 22 14 14 23 23 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 6 6 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 8 9 10 11 10 11 13 14 1 10 1 10 2 11 2 11 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 16 24 16 24 15 24 15 24 179.9902 -93.8474 93.8553 179.893 0.0222 -0.0221 -179.8928 93.5323 -93.4592 8.2275 -171.8566 -179.045 0.871 -8.2277 171.8567 179.0447 -0.8709 179.9146 -0.2158 -0.215 179.6546 -179.9145 0.2157 0.2151 -179.6547 179.5614 -0.3084 -0.355 179.7751 -179.5612 0.3088 0.3549 -179.7751 172.2646 -7.63 -0.6052 179.5002 -172.2636 7.6311 0.6058 -179.4995 0.2503 -179.8994 -179.8554 -0.0051 -0.2515 179.8987 179.8541 0.0043 0.0935 179.9738 -179.7564 0.1239 -0.0928 -179.9731 179.7564 -0.1239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6255 LenP2D= 20758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.16D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00804 0.01775 0.01863 0.01883 0.01897 0.01910 0.01943 0.01975 0.02005 0.02058 0.02080 0.02089 0.02099 0.02113 0.02119 0.02132 0.02147 0.02168 0.02279 0.02476 0.02593 0.07148 0.15010 0.15461 0.15905 0.15993 0.16001 0.16003 0.16007 0.16013 0.16077 0.17266 0.20955 0.21669 0.22206 0.23106 0.23561 0.23786 0.24885 0.25033 0.25662 0.26817 0.29681 0.32397 0.34822 0.34878 0.34981 0.35027 0.35071 0.35139 0.35511 0.37235 0.39106 0.40959 0.41653 0.42042 0.42343 0.43692 0.44739 0.45306 0.45625 0.45680 0.46641 0.47189 0.47376 0.48157 0.49229 0.50924 0.51507 0.59757 0.79300 RFO step: Lambda=-8.91256740D-08. 1 2 3 0.00162090 0.00000119 0.00000000 0.00000069 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63907 2.64270 2.48437 2.66193 2.61999 1.92020 1.92020 2.71342 2.71084 2.70638 2.69349 2.69247 2.63912 2.63562 2.06793 2.06672 2.68379 2.69277 2.66585 2.06937 2.65903 2.06812 2.67382 2.07013 2.68202 2.07126 2.07098 2.03757 2.11052 2.11018 2.06248 1.97657 2.27832 2.02651 1.97835 2.10378 2.10553 2.07388 2.09480 2.02418 2.16421 2.06149 2.03934 2.18236 2.09125 2.11740 2.07453 2.07632 2.12361 2.08325 2.00361 2.18543 2.09415 2.09646 2.06044 2.12629 2.08554 2.07126 2.12638 2.09322 2.09376 2.09620 2.10341 2.09133 2.08844 2.09359 2.09592 2.09368 3.14107 -0.00828 3.13479 3.14092 -0.00088 -0.00036 3.14103 3.14037 -0.00070 -0.00030 -3.14040 3.13985 -0.00025 -0.00116 3.14111 -3.14153 0.00074 -3.14103 0.00073 0.00076 -3.14066 3.14148 0.00017 -0.00031 3.14156 -3.14063 0.00080 -0.00048 3.14095 -3.14139 -0.00008 -0.00047 3.14084 -3.14103 0.00045 0.00008 3.14156 3.14102 -0.00043 -0.00003 -3.14149 -0.00007 3.14148 -3.14154 0.00000 -0.00002 3.14148 3.14143 -0.00026 0.00001 3.14142 -3.14153 -0.00013 0.00003 -3.14137 -3.14147 0.00031 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00009 -0.00006 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00001 -0.00001 0.00002 -0.00006 -0.00007 0.00004 0.00003 -0.00001 0.00004 -0.00003 -0.00005 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00027 0.00082 0.00040 -0.00010 -0.00006 -0.00006 -0.00002 -0.00004 0.00004 -0.00004 -0.00042 0.00036 -0.00001 0.00032 0.00024 -0.00002 -0.00011 -0.00007 -0.00015 -0.00011 -0.00019 -0.00004 -0.00003 0.00000 0.00001 -0.00025 -0.00016 0.00011 0.00019 0.00003 0.00002 0.00011 0.00010 0.00009 0.00003 0.00001 -0.00004 -0.00008 -0.00007 0.00000 0.00001 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00006 0.00001 0.00005 0.00006 0.00004 0.00007 0.00005 -0.00005 -0.00003 -0.00009 -0.00007 0.00000 -0.00001 0.00003 -0.00006 -0.00003 0.00000 0.00000 -0.00003 -0.00006 0.00010 -0.00003 0.00006 0.00003 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00000 -0.00009 0.00009 0.00031 -0.00006 0.00002 0.00004 0.00001 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00011 0.00014 -0.00003 0.00009 0.00001 -0.00010 0.00002 0.00006 -0.00008 0.00014 -0.00005 -0.00009 0.00002 0.00021 -0.00023 0.00006 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00014 0.00010 -0.00007 -0.00007 0.00013 0.00002 0.00196 0.00166 0.00011 0.00007 -0.00003 -0.00007 -0.00001 -0.00040 -0.00031 -0.00053 -0.00002 -0.00024 0.00056 0.00029 0.00031 0.00005 -0.00009 -0.00006 -0.00005 -0.00002 -0.00009 -0.00013 -0.00012 -0.00016 0.00004 0.00001 0.00025 0.00022 -0.00013 -0.00010 0.00013 0.00016 -0.00029 -0.00014 0.00008 0.00023 0.00037 0.00017 -0.00004 -0.00024 0.00010 0.00008 -0.00006 -0.00008 -0.00017 -0.00008 0.00003 0.00012 -0.00031 0.00016 -0.00029 0.00018 0.00035 -0.00012 0.00026 -0.00021 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 0.00001 0.00001 -0.00004 -0.00012 0.00012 -0.00003 0.00005 0.00003 -0.00002 0.00005 0.00003 0.00000 0.00005 0.00007 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00019 -0.00002 -0.00009 0.00011 0.00025 -0.00013 0.00006 0.00007 0.00001 0.00008 -0.00009 -0.00002 0.00011 -0.00009 -0.00009 0.00014 -0.00005 0.00013 -0.00001 -0.00012 0.00003 0.00005 -0.00009 0.00012 -0.00007 -0.00005 -0.00001 0.00027 -0.00026 0.00004 -0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00015 0.00013 -0.00007 -0.00010 0.00016 0.00029 0.00278 0.00206 0.00000 0.00001 -0.00009 -0.00008 -0.00005 -0.00036 -0.00035 -0.00095 0.00034 -0.00025 0.00088 0.00053 0.00029 -0.00006 -0.00016 -0.00021 -0.00016 -0.00022 -0.00013 -0.00015 -0.00012 -0.00015 -0.00021 -0.00016 0.00036 0.00042 -0.00010 -0.00008 0.00024 0.00026 -0.00020 -0.00010 0.00009 0.00019 0.00029 0.00010 -0.00004 -0.00023 0.00005 0.00002 -0.00005 -0.00008 -0.00016 -0.00002 0.00003 0.00017 -0.00025 0.00020 -0.00022 0.00023 0.00030 -0.00014 0.00017 -0.00028 2.63906 2.64270 2.48433 2.66187 2.61997 1.92021 1.92020 2.71338 2.71072 2.70650 2.69346 2.69252 2.63915 2.63560 2.06798 2.06676 2.68379 2.69283 2.66592 2.06935 2.65903 2.06813 2.67382 2.07015 2.68203 2.07127 2.07098 2.03738 2.11051 2.11009 2.06259 1.97682 2.27819 2.02658 1.97842 2.10379 2.10561 2.07379 2.09478 2.02429 2.16412 2.06140 2.03948 2.18231 2.09138 2.11740 2.07441 2.07636 2.12367 2.08316 2.00373 2.18536 2.09410 2.09645 2.06071 2.12603 2.08559 2.07121 2.12638 2.09328 2.09371 2.09619 2.10344 2.09118 2.08857 2.09352 2.09582 2.09384 3.14137 -0.00550 3.13685 3.14092 -0.00087 -0.00045 3.14095 3.14033 -0.00106 -0.00066 -3.14135 3.14019 -0.00050 -0.00028 -3.14154 -3.14125 0.00068 -3.14119 0.00052 0.00060 -3.14088 3.14135 0.00002 -0.00043 3.14142 -3.14084 0.00064 -0.00011 3.14137 -3.14150 -0.00016 -0.00024 3.14111 -3.14123 0.00035 0.00017 -3.14144 3.14131 -0.00033 -0.00007 3.14147 -0.00002 3.14150 3.14159 -0.00008 -0.00018 3.14146 3.14146 -0.00008 -0.00023 -3.14157 3.14144 0.00010 0.00034 -3.14152 -3.14130 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000020 0.006282 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 5 6 7 25 26 12 8 9 10 11 10 11 18 19 13 14 15 20 16 21 17 22 17 23 24 1.3965 1.3985 1.3147 1.4086 1.3864 1.0161 1.0161 1.4359 1.4345 1.4322 1.4253 1.4248 1.3966 1.3947 1.0943 1.0937 1.4202 1.425 1.4107 1.0951 1.4071 1.0944 1.4149 1.0955 1.4193 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 7 7 25 3 3 3 8 4 4 10 1 1 6 2 2 6 7 7 8 7 7 9 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 25 26 26 12 8 9 9 10 11 11 6 10 10 6 11 11 8 18 18 9 19 19 13 14 14 15 20 20 16 21 21 17 22 22 17 23 23 16 24 24 116.7444 120.9241 120.9044 118.1715 113.2489 130.5379 116.1107 113.3513 120.5379 120.6377 118.8244 120.0231 115.977 123.9999 118.1146 116.8456 125.0398 119.82 121.3182 118.8618 118.9646 121.6741 119.3613 114.7983 125.2157 119.986 120.1181 118.0543 121.8275 119.4928 118.6745 121.8327 119.9326 119.9637 120.1037 120.5166 119.8246 119.6588 119.9538 120.0873 119.9588 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 5 5 25 25 26 26 3 3 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 1 1 6 6 2 2 6 6 5 5 14 14 5 5 13 13 12 12 20 20 12 12 21 21 13 13 22 22 14 14 23 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 6 6 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 8 9 10 11 10 11 13 14 1 10 1 10 2 11 2 11 8 18 8 18 9 19 9 19 7 18 7 18 7 19 7 19 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 16 24 16 24 15 24 15 179.9703 -0.4743 179.61 179.9613 -0.0504 -0.0204 179.9679 179.9301 -0.0403 -0.0174 -179.9318 179.9001 -0.0143 -0.0665 -180.0276 -179.9967 0.0422 -179.9678 0.0419 0.0437 -179.9466 179.9935 0.0099 -0.018 179.9983 -179.9449 0.0457 -0.0274 179.9632 -179.9886 -0.0045 -0.027 179.957 -179.9677 0.0259 0.0044 -180.002 179.9672 -0.0249 -0.0018 180.0061 -0.0039 179.9933 180.0027 -0.0001 -0.0013 179.9934 179.9906 -0.0147 0.0008 -180.01 180.0036 -0.0072 0.0018 -179.9874 -179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.14530639999987 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706281 0.000000 2.814129 2.814108 0.000000 4.755521 4.755521 5.666397 0.000000 3.339940 3.340022 1.244493 6.404877 0.000000 2.355169 2.355169 1.446034 4.228011 2.289047 0.000000 3.617959 3.617960 4.283021 1.384369 5.036205 2.843649 0.000000 1.329380 3.607598 2.495870 3.679467 3.221822 1.409777 2.412400 0.000000 3.607599 1.329379 2.495857 3.679468 3.221866 1.409777 2.412402 2.389895 0.000000 2.329782 4.122713 3.781735 2.426203 4.510983 2.464544 1.418160 1.388606 2.793389 0.000000 4.122711 2.329782 3.781725 2.426203 4.511013 2.464542 1.418160 2.793386 1.388606 2.458177 0.000000 4.408113 4.408398 2.315486 7.824195 1.447631 3.638182 6.447134 4.531722 4.531862 5.874537 5.874647 0.000000 5.677447 4.551950 3.209271 8.600325 2.460637 4.488807 7.238963 5.604044 5.055572 6.883186 6.431539 1.404711 0.000000 4.551165 5.677452 3.208812 8.599940 2.460707 4.488413 7.238576 5.054990 5.603844 6.430999 6.882952 1.404715 2.447105 0.000000 6.804669 5.907683 4.490959 9.981410 3.730939 5.831807 8.613987 6.879320 6.444733 8.195879 7.824099 2.413076 1.396625 2.807609 0.000000 5.906890 6.804843 4.490636 9.981081 3.730983 5.831507 8.613665 6.444191 6.879244 7.823583 8.195758 2.413079 2.807612 1.396623 2.424137 0.000000 6.904677 6.905183 5.011584 10.605445 4.226586 6.399492 9.225757 7.239859 7.240103 8.609212 8.609422 2.785344 2.426426 2.426424 1.399064 1.399066 0.000000 2.577980 5.209855 4.648874 2.679011 5.327028 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28979 -24.28979 -14.07002 -14.06607 -14.01989 -10.00000 -9.99998 -9.97017 -9.94221 -9.94094 -9.91155 -9.91153 -9.90817 -9.90814 -9.90682 -9.90681 -9.90223 -1.14977 -1.14906 -0.99084 -0.86249 -0.80341 -0.78577 -0.73373 -0.69549 -0.68454 -0.68418 -0.62485 -0.58508 -0.57610 -0.55547 -0.53215 -0.51668 -0.51346 -0.48901 -0.47033 -0.44884 -0.44181 -0.43408 -0.43193 -0.42097 -0.41397 -0.40956 -0.39703 -0.38378 -0.38159 -0.36658 -0.34557 -0.34438 -0.33892 -0.32655 -0.32266 -0.32056 -0.30427 -0.27046 -0.23288 -0.23178 -0.22497 -0.19532 -0.16861 -0.10556 -0.03785 -0.03647 -0.03399 -0.02691 0.04133 0.05477 0.08375 0.09539 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13091 0.86137 1.02440 0.90343 1.36288 1.19275 1.39458 0.44848 0.34755 0.49141 1.13091 0.86137 1.02440 0.90343 1.36293 1.19270 1.39457 0.44851 0.34752 0.49140 1.15993 0.83005 0.90650 0.84690 0.92866 0.78697 1.13490 0.00835 0.23818 0.21124 1.15899 0.83143 0.81154 0.74446 0.95598 0.99129 1.22700 0.18908 0.23237 0.56100 1.15992 0.83006 0.90595 0.84535 0.95515 0.76185 1.13730 0.01241 0.24984 0.22406 1.17415 0.81404 0.74646 0.38318 0.83939 0.91622 0.89744 0.02003 0.08471 0.26353 1.17441 0.81414 0.77042 0.28507 0.83528 0.94948 0.78294 -0.07884 -0.38578 0.17442 1.17439 0.81391 0.78168 0.26153 0.91931 0.75959 0.85911 -0.07046 0.00013 0.17924 1.17439 0.81391 0.78168 0.26154 0.91936 0.75955 0.85910 -0.07047 0.00016 0.17925 1.17419 0.81421 0.73719 0.54905 0.90152 0.92198 0.86151 0.24303 0.15091 0.28252 1.17419 0.81421 0.73719 0.54905 0.90152 0.92198 0.86151 0.24305 0.15090 0.28252 1.17437 0.81392 0.77088 0.35409 0.83001 0.95054 0.80812 -0.06549 -0.19190 0.20711 1.17434 0.81410 0.75230 0.53686 0.92553 0.92694 0.78255 0.09470 0.15202 0.24033 1.17434 0.81410 0.75230 0.53685 0.92554 0.92693 0.78254 0.09477 0.15197 0.24032 1.17440 0.81416 0.75830 0.49684 0.92108 0.94160 0.75600 0.00249 0.09048 0.24037 1.17440 0.81416 0.75830 0.49684 0.92108 0.94160 0.75600 0.00244 0.09052 0.24039 1.17438 0.81418 0.75520 0.51374 0.94339 0.91350 0.76778 0.15218 -0.02906 0.24190 0.51142 0.23572 0.51142 0.23572 0.51495 0.23447 0.51495 0.23447 0.51827 0.24875 0.51827 0.24876 0.51904 0.24724 0.50073 0.18673 0.50073 0.18673 3.6286 0.0005 0.5207 3.6657 -50.7876 -90.7438 -104.8180 0.0027 3.4352 -0.0033 31.3289 -8.6273 -22.7015 0.0027 3.4352 -0.0033 151.9228 0.0079 -7.6941 -2.8370 0.0068 11.5342 4.6955 0.0026 0.9735 0.0220 -4429.9705 -891.5095 -137.9853 -0.0139 117.3193 -0.0453 -0.0192 -44.1642 0.0164 -984.1419 -1198.5243 -181.3012 -0.0290 -1.3059 -0.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.14530639999987 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871927 0.000000 3.051960 2.711291 0.000000 4.809872 4.822051 5.694118 0.000000 2.758795 4.025941 1.314670 6.492756 0.000000 2.452118 2.427828 1.408631 4.294332 2.319339 0.000000 3.686819 3.687748 4.308467 1.386439 5.124186 2.907900 0.000000 1.396534 3.684992 2.582399 3.710023 2.933824 1.434514 2.441656 0.000000 3.696700 1.398459 2.410608 3.701510 3.601589 1.432154 2.428972 2.395314 0.000000 2.368382 4.185671 3.842996 2.441715 4.326922 2.499754 1.425334 1.396562 2.787546 0.000000 4.202154 2.379599 3.732496 2.442458 4.819802 2.507971 1.424794 2.806981 1.394709 2.453534 0.000000 4.118547 4.778855 2.297905 7.864830 1.435881 3.601259 6.484236 4.365829 4.705607 5.755402 6.026048 0.000000 4.574800 6.164096 3.569422 8.850392 2.406104 4.725035 7.498640 5.190964 5.963594 6.578451 7.220206 1.420200 0.000000 5.295231 4.607647 2.776868 8.452029 2.540078 4.184541 7.070379 5.257526 4.950867 6.587811 6.342029 1.424953 2.463802 0.000000 5.984297 7.173986 4.748585 10.206311 3.718041 6.008873 8.841650 6.577085 7.158072 7.969624 8.468161 2.453100 1.410706 2.840280 0.000000 6.543638 5.890391 4.180659 9.859041 3.798268 5.589138 8.477469 6.623616 6.336580 7.971765 7.730502 2.446351 2.827491 1.407096 2.453910 0.000000 6.840106 7.060460 4.993809 10.661492 4.261067 6.371314 9.276116 7.194226 7.319125 8.584732 8.693249 2.829362 2.446237 2.454054 1.414924 1.419266 0.000000 2.553813 5.279716 4.728037 2.711030 4.996363 3.471111 2.202398 2.150177 3.881412 1.094302 3.457480 6.429560 7.079071 7.397700 8.488794 8.749902 9.237569 0.000000 5.295663 2.579349 4.562483 2.718272 5.742240 3.478365 2.205122 3.900114 2.153393 3.459214 1.093662 6.853543 8.115806 6.997631 9.306631 8.348167 9.411639 4.386889 0.000000 4.055718 6.565970 3.863438 8.639757 2.559755 4.775118 7.341355 4.929795 6.133492 6.264088 7.273865 2.163099 1.095066 3.442588 2.195136 3.922056 3.451055 6.609126 8.249184 0.000000 5.387812 3.706818 2.479549 7.917900 2.786239 3.797943 6.562548 5.061817 4.277414 6.291004 5.666102 2.173656 3.445626 1.094402 3.934377 2.191364 3.456909 7.205236 6.203797 4.328047 0.000000 6.568620 8.212857 5.709257 11.006358 4.581581 6.899901 9.663669 7.322390 8.116389 8.695696 9.390921 3.445719 2.175735 3.935744 1.095466 3.447620 2.181035 9.115461 10.269735 2.535405 5.029830 0.000000 7.461232 6.149497 4.865579 10.438469 4.702750 6.250850 9.074899 7.403855 6.806680 8.707035 8.193898 3.441467 3.923531 2.171486 3.444447 1.096063 2.180642 9.550857 8.695474 5.018117 2.529539 4.349985 0.000000 7.915304 8.036708 6.070106 11.748491 5.356641 7.455727 10.362507 8.290008 8.368206 9.680648 9.749990 3.925274 3.439748 3.443958 2.181232 2.183760 1.095917 10.328692 10.438899 4.362207 4.362795 2.513777 2.508913 0.000000 5.724528 4.943265 6.253687 1.016126 7.176999 4.896704 2.098260 4.535333 4.041009 3.367347 2.658420 8.497958 9.569007 8.952752 10.892158 10.352030 11.247491 3.724226 2.504306 9.438400 8.318415 11.740088 10.847624 12.321477 0.000000 4.919058 5.731580 6.299804 1.016124 6.948910 4.892554 2.098060 4.043179 4.523324 2.656482 3.367602 8.362207 9.232958 9.076632 10.620054 10.479850 11.186672 2.494653 3.731271 8.907580 8.630360 11.351736 11.126678 12.281113 1.743542 0.000000 1.2447103 0.2111159 0.1805019 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= 181 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6233 LenP2D= 20678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -825.303106332312 -824.924080661078 0.379025671234 -825.245842149368 -0.321761488290 -825.493110874083 -0.247268724715 -825.518501138142 -0.025390264058 -825.530470491759 -0.011969353617 -825.532376369690 -0.001905877931 -825.532698536198 -0.000322166508 -825.532759624122 -0.000061087924 -825.532764196316 -0.000004572194 -825.532679088683 0.000085107632 -825.532679018538 0.000000070145 -825.532679498915 -0.000000480377 -825.532679637268 -0.000000138352 -825.532679664748 -0.000000027480 -825.532679665570 -0.000000000822 -825.532679665704 -0.000000000134 -825.532679665751 -0.000000000046 -825.532679665748 0.000000000002 -825.532679666 19 8.225059060259e+02 -4.105879838671e+03 1.371189057325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42758539e+00 2.14492462e-04 2.04874021e-01 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 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032350629 0.052269662 -0.003723596 -0.032339550 -0.052274604 -0.003740240 0.023316825 0.000022383 -0.046381881 -0.000862794 -0.000000099 -0.000230226 -0.027997272 -0.000010643 0.045402209 0.004959051 -0.000008063 0.004579595 0.003917286 -0.000000016 0.000182775 0.018781330 -0.042737735 0.001328788 0.018776267 0.042742300 0.001341325 0.007085755 -0.007395445 0.000644163 0.007084608 0.007396110 0.000646520 0.010662508 -0.000005060 -0.002030057 0.006438877 -0.004727663 0.001230042 0.006451939 0.004727157 0.001216370 -0.005113730 -0.007971223 -0.001206921 -0.005117594 0.007966490 -0.001211508 -0.011545288 0.000005008 -0.000654921 0.000345604 0.004760881 0.000394020 0.000346887 -0.004760874 0.000392725 0.002959411 -0.003090987 0.000848945 0.002960397 0.003091191 0.000845262 -0.001816837 -0.003637177 -0.000526673 -0.001815440 0.003637179 -0.000528998 -0.004998073 0.000000333 -0.000092399 0.004936265 -0.010621324 0.000635610 0.004934196 0.010622222 0.000639071 0.052274604 0.015501081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.567325402913 -825.567785226807 -0.000459823894 -825.567789206319 -0.000003979512 -825.567792821121 -0.000003614802 -825.567806280010 -0.000013458888 -825.567806354867 -0.000000074858 -825.567806376283 -0.000000021416 -825.567806487157 -0.000000110874 -825.567806501036 -0.000000013879 -825.567806501237 -0.000000000201 -825.567806501385 -0.000000000148 -825.567806501399 -0.000000000014 -825.567806501 12 8.216836129741e+02 -4.086781723474e+03 1.362551038753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279570 -24.278069 -14.041187 -14.033698 -14.026749 -10.007668 -10.006228 -9.988651 -9.951883 -9.927963 -9.925753 -9.925225 -9.908079 -9.906039 -9.905758 -9.903527 -9.900863 -1.111388 -1.110454 -0.932684 -0.875256 -0.800431 -0.775255 -0.729647 -0.701188 -0.677160 -0.671788 -0.623573 -0.581867 -0.572038 -0.543965 -0.525842 -0.512344 -0.509019 -0.472365 -0.453266 -0.448460 -0.435087 -0.433637 -0.415798 -0.409251 -0.398614 -0.386235 -0.381037 -0.371805 -0.364963 -0.362448 -0.351433 -0.330443 -0.326627 -0.317916 -0.317528 -0.303973 -0.295354 -0.276027 -0.233616 -0.231699 -0.224937 -0.190586 -0.167369 -0.107856 -0.049656 -0.034867 -0.026520 0.000522 0.019545 0.034376 0.062926 0.096428 0.105438 0.109888 0.111299 0.112214 0.135308 0.142087 0.144855 0.161523 0.166985 0.173907 0.180866 0.196865 0.209828 0.220576 0.235888 0.248834 0.253876 0.260965 0.269566 0.273067 0.280774 0.281219 0.285932 0.317386 0.317509 0.319801 0.331957 0.337000 0.344708 0.346785 0.352382 0.360040 0.365130 0.377167 0.380523 0.382626 0.390422 0.391089 0.396501 0.401593 0.406779 0.412017 0.420186 0.421836 0.426979 0.441629 0.452089 0.463988 0.471536 0.486663 0.503197 0.506088 0.513200 0.518884 0.552508 0.577991 0.598000 0.602094 0.612425 0.624364 0.634008 0.638854 0.639672 0.653346 0.674576 0.692933 0.707354 0.717056 0.758951 0.817379 0.863351 0.890700 0.903215 0.906381 0.910450 0.916046 0.924999 0.941357 0.945665 0.965160 0.977310 0.997792 1.006011 1.025781 1.042423 1.060028 1.069518 1.110351 1.133395 1.148388 1.184705 1.192636 1.259438 1.272296 1.306671 1.316799 1.386697 1.482037 1.497948 1.566270 1.897158 1.987762 22.215358 22.282801 22.516649 22.517754 22.544215 22.558544 22.622815 22.637044 22.656811 22.673647 22.738400 22.770885 31.454389 31.494661 31.601578 52.969200 53.009484 37.167590 37.167395 22.046782 22.045248 22.045670 15.957206 15.956731 15.957805 15.953656 15.954967 15.953325 15.953459 15.956319 15.955924 15.956106 15.954764 15.954803 3.651583 3.663023 2.098094 1.860882 1.727112 1.564996 1.754699 1.873740 1.728175 1.675237 1.845560 1.833595 1.716380 1.475043 1.537030 1.703539 1.976380 1.471319 1.909550 1.917762 1.491865 2.002394 1.667237 1.642436 1.473838 2.576673 1.401483 1.206839 1.558271 1.366062 1.766216 2.953176 1.704196 3.076068 1.276096 1.648445 1.492413 1.743251 1.749784 1.367577 1.142003 1.547167 2.066865 1.859192 1.742612 1.394991 1.674963 1.809873 2.715874 1.410267 1.909353 2.047515 1.612275 1.639595 1.376628 1.821728 1.154385 1.233808 1.605675 1.392593 1.607820 1.856351 1.847486 2.301015 1.591154 0.970444 1.537940 1.771965 1.284694 1.375540 1.283355 1.750058 1.282200 1.329896 1.611927 1.510649 1.375434 1.443704 1.723724 1.326459 1.384299 1.935312 1.806860 1.680082 2.150146 1.494869 2.560279 1.557364 2.464931 1.519205 1.717586 1.491838 2.052856 1.489770 2.617588 2.077608 2.530535 2.511663 2.051546 2.066617 1.536272 1.742427 2.196946 1.692040 2.137944 2.236754 2.810141 2.563062 2.305989 2.467757 2.060809 2.993805 2.465584 2.718943 1.998036 2.020075 2.228516 1.997274 2.477569 2.301939 2.771800 2.347360 2.928540 3.078322 2.867478 3.394102 2.897898 2.907105 3.293898 2.910511 2.818156 2.960078 2.988695 2.931327 2.972935 2.962329 2.931247 2.912393 2.841988 2.863068 2.591297 3.003338 2.789179 3.015858 2.772302 2.735718 2.787350 2.932304 3.475780 3.070553 3.931672 4.148618 6.381274 6.456198 57.411852 57.412018 57.405704 57.404464 57.409291 57.405709 57.397654 57.392807 57.399717 57.396158 57.382372 57.380973 80.073755 80.090292 80.040678 135.437186 135.432019 8.216836129741D+02 PT5237.800S 2018-02-21T06:52:07.000+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 24 25 26 F F N N N C C C C C C C C C C C C H H H H H H H H H -0.157752 -0.157747 -0.051688 -0.703152 -0.081887 -0.139159 0.678452 0.321581 0.321554 -0.636113 -0.636115 0.348347 -0.399674 -0.399675 -0.195708 -0.195715 -0.247183 0.252856 0.252855 0.250578 0.250584 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13100 0.86129 1.02910 0.91664 1.35286 1.38360 1.17674 0.44644 0.49817 0.37513 1.13099 0.86131 1.02783 0.91641 1.38375 1.38818 1.14338 0.46825 0.49967 0.35964 1.15990 0.83001 0.89976 0.82932 0.91537 0.81841 1.12260 0.05095 0.27617 0.15383 1.15903 0.83141 0.81292 0.75745 0.95172 1.21135 0.99210 0.18300 0.54714 0.24334 1.16000 0.82992 0.90575 0.86914 0.91983 0.80029 1.10589 0.04543 0.27522 0.18381 1.17424 0.81410 0.75544 0.35222 0.86263 0.87480 0.89194 0.04213 0.25151 0.19874 1.17444 0.81412 0.77146 0.30188 0.83654 0.77271 0.94699 -0.08081 0.17582 -0.34843 1.17453 0.81389 0.78249 0.31142 0.89415 0.82458 0.76052 -0.11157 0.18140 -0.03554 1.17454 0.81384 0.78273 0.32849 0.92955 0.81998 0.72727 -0.09090 0.18840 0.01167 1.17422 0.81418 0.73896 0.56457 0.89753 0.84948 0.92293 0.21638 0.27431 0.14172 1.17421 0.81420 0.73814 0.55907 0.90461 0.85254 0.91666 0.24149 0.27391 0.12674 1.17443 0.81403 0.77318 0.35202 0.84995 0.79212 0.92999 -0.00787 0.22335 -0.06467 1.17442 0.81406 0.75805 0.54853 0.92202 0.73888 0.94089 0.04142 0.23049 0.17191 1.17439 0.81410 0.75590 0.53993 0.93681 0.74249 0.93050 0.04671 0.22151 0.13221 1.17442 0.81418 0.75633 0.51693 0.92392 0.75692 0.92537 0.04024 0.24739 0.04940 1.17442 0.81415 0.75608 0.52635 0.91573 0.75303 0.93423 -0.02805 0.24823 0.10907 1.17444 0.81416 0.75852 0.53134 0.93932 0.74470 0.90998 0.14521 0.24181 -0.02098 0.50765 0.24073 0.50801 0.23753 0.51163 0.23313 0.50911 0.20945 0.51575 0.25537 0.51552 0.25782 0.51572 0.25612 0.49299 0.18530 0.49297 0.18543 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 24 25 26 F F N N N C C C C C C C C C C C C H H H H H H H H H -0.170959 -0.179393 -0.056317 -0.689460 -0.095285 -0.217752 0.635297 0.404132 0.314431 -0.594281 -0.601592 0.163467 -0.340667 -0.294555 -0.205073 -0.203256 -0.238496 0.251620 0.254457 0.255240 0.281432 0.228882 0.226657 0.228160 0.321714 0.321598 0.00000 2.07226591e+00 1.18327563e-02 1.01744448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2672 0.0301 0.2586 5.2736 -41.8003 -101.8924 -94.8988 0.2909 2.6407 0.6751 37.7302 -22.3619 -15.3683 0.2909 2.6407 0.6751 189.2073 0.0574 -7.7225 3.1564 0.8641 6.5155 1.1345 0.6316 -4.6876 0.1164 -4200.4577 -114.7726 -942.2730 2.3110 45.2988 -4.7586 -45.0667 19.9500 -39.4700 -1210.2508 -998.6922 -185.8030 21.2511 -2.2769 1.6575 0 -825.5678065 9.237E-9 2.796E-5 28.0514912,-16.6255526,-11.4259386,0.2162606,1.9632609,0.5019306 C01 [X(C12H9F2N3)] 2.0722659 0.0118328 0.1017444 @ -0.000019197 -0.000002495 -0.000009048 -0.000018070 0.000010635 0.000015860 0.000024162 -0.000014119 0.000044592 0.000004244 -0.000005958 0.000000484 0.000024954 0.000013543 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AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000259272 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9F2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.14530639999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25471.inp" -scrdir="/scratch/" chk=000259272-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 000259272 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 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000032 0.023426 0.007331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.169007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.9792385552 188 444 188 60 60 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 26 26 26 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 0 0 0 224.14530639999987 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871927 0.000000 3.051960 2.711291 0.000000 4.809872 4.822051 5.694118 0.000000 2.758795 4.025941 1.314670 6.492756 0.000000 2.452118 2.427828 1.408631 4.294332 2.319338 0.000000 3.686819 3.687748 4.308467 1.386439 5.124185 2.907900 0.000000 1.396535 3.684992 2.582400 3.710023 2.933823 1.434514 2.441655 0.000000 3.696701 1.398458 2.410608 3.701511 3.601589 1.432155 2.428972 2.395314 0.000000 2.368382 4.185671 3.842996 2.441715 4.326921 2.499753 1.425334 1.396561 2.787547 0.000000 4.202154 2.379599 3.732496 2.442458 4.819802 2.507971 1.424794 2.806981 1.394709 2.453533 0.000000 4.118547 4.778855 2.297905 7.864830 1.435882 3.601259 6.484236 4.365830 4.705607 5.755402 6.026049 0.000000 4.574799 6.164096 3.569422 8.850392 2.406105 4.725035 7.498640 5.190965 5.963594 6.578451 7.220206 1.420200 0.000000 5.295231 4.607648 2.776868 8.452029 2.540078 4.184542 7.070379 5.257526 4.950867 6.587811 6.342029 1.424953 2.463802 0.000000 5.984297 7.173987 4.748585 10.206311 3.718042 6.008873 8.841650 6.577086 7.158073 7.969624 8.468161 2.453100 1.410707 2.840280 0.000000 6.543638 5.890392 4.180659 9.859041 3.798269 5.589138 8.477469 6.623617 6.336581 7.971765 7.730502 2.446351 2.827491 1.407096 2.453910 0.000000 6.840105 7.060460 4.993809 10.661491 4.261067 6.371313 9.276116 7.194226 7.319125 8.584731 8.693248 2.829361 2.446238 2.454053 1.414924 1.419265 0.000000 2.553813 5.279716 4.728038 2.711030 4.996363 3.471111 2.202398 2.150177 3.881413 1.094303 3.457480 6.429561 7.079071 7.397701 8.488795 8.749903 9.237569 0.000000 5.295664 2.579349 4.562483 2.718272 5.742240 3.478365 2.205122 3.900114 2.153394 3.459214 1.093662 6.853543 8.115806 6.997631 9.306632 8.348167 9.411639 4.386889 0.000000 4.055718 6.565970 3.863438 8.639757 2.559755 4.775118 7.341355 4.929796 6.133492 6.264088 7.273866 2.163099 1.095065 3.442587 2.195136 3.922056 3.451055 6.609127 8.249184 0.000000 5.387812 3.706819 2.479548 7.917900 2.786239 3.797943 6.562547 5.061817 4.277413 6.291003 5.666102 2.173655 3.445626 1.094403 3.934377 2.191365 3.456908 7.205236 6.203796 4.328047 0.000000 6.568620 8.212858 5.709257 11.006358 4.581582 6.899900 9.663669 7.322390 8.116389 8.695696 9.390922 3.445719 2.175736 3.935744 1.095466 3.447620 2.181035 9.115462 10.269735 2.535405 5.029830 0.000000 7.461232 6.149498 4.865579 10.438469 4.702751 6.250850 9.074899 7.403855 6.806680 8.707035 8.193898 3.441467 3.923532 2.171486 3.444447 1.096063 2.180642 9.550858 8.695474 5.018117 2.529540 4.349985 0.000000 7.915303 8.036708 6.070106 11.748490 5.356641 7.455727 10.362506 8.290008 8.368206 9.680647 9.749990 3.925273 3.439748 3.443957 2.181232 2.183759 1.095917 10.328692 10.438899 4.362207 4.362795 2.513778 2.508912 0.000000 5.724529 4.943265 6.253688 1.016126 7.176999 4.896705 2.098260 4.535333 4.041009 3.367347 2.658420 8.497959 9.569007 8.952752 10.892159 10.352031 11.247491 3.724227 2.504306 9.438401 8.318415 11.740088 10.847625 12.321478 0.000000 4.919058 5.731580 6.299805 1.016124 6.948910 4.892555 2.098061 4.043179 4.523325 2.656483 3.367603 8.362208 9.232958 9.076633 10.620055 10.479851 11.186672 2.494653 3.731272 8.907581 8.630360 11.351737 11.126678 12.281114 1.743543 0.000000 C12H9F2N3 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 0 0 0 224.14530639999987 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,12,8,9,6,1,2,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26FFN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s3;s4;s1s6;s2s6;s7s8;s7s9;s5;s12;s12;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2447102 0.2111159 0.1805019 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= 7260 NPrTT= 38059 LenC2= 6233 LenP2D= 20678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -825.358424475242 -825.423569667760 -0.065145192518 -825.472811953877 -0.049242286116 -825.087388149911 0.385423803966 -825.537878512949 -0.450490363038 -825.566356567246 -0.028478054298 -825.567545734857 -0.001189167610 -825.567776475068 -0.000230740211 -825.567812693905 -0.000036218837 -825.567817348311 -0.000004654406 -825.567811805782 0.000005542529 -825.567811916660 -0.000000110878 -825.567811920333 -0.000000003673 -825.567812009241 -0.000000088908 -825.567812017963 -0.000000008723 -825.567812018480 -0.000000000516 -825.567812018540 -0.000000000061 -825.567812018546 -0.000000000006 -825.567812019 18 8.216835703460e+02 -4.086781551891e+03 1.362550930971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207731. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 2.03D+03 4.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 3.88D+02 4.74D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.74D+00 1.71D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.99D-03 5.76D-03. 70 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 5.81D-07 9.47D-05. 15 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 4.24D-11 5.84D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.51D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.824 1.090 149.836 0.006 0.175 58.878 861.906 28.280 331.031 0.142 0.508 86.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151S 2018-02-21T06:57:00.000+01:00 -24.27957 -24.27807 -14.04118 -14.03370 -14.02675 -10.00767 -10.00623 -9.98865 -9.95189 -9.92796 -9.92575 -9.92523 -9.90808 -9.90604 -9.90576 -9.90353 -9.90087 -1.11139 -1.11045 -0.93268 -0.87526 -0.80043 -0.77525 -0.72965 -0.70119 -0.67716 -0.67179 -0.62357 -0.58187 -0.57204 -0.54397 -0.52584 -0.51234 -0.50902 -0.47236 -0.45327 -0.44846 -0.43509 -0.43364 -0.41580 -0.40925 -0.39861 -0.38624 -0.38104 -0.37181 -0.36496 -0.36245 -0.35143 -0.33044 -0.32663 -0.31792 -0.31753 -0.30397 -0.29536 -0.27603 -0.23362 -0.23170 -0.22494 -0.19059 -0.16737 -0.10786 -0.04966 -0.03487 -0.02652 0.00052 0.01954 0.03438 0.06292 0.09643 0.10543 0.10989 0.11130 0.11221 0.13531 0.14208 0.14486 0.16152 0.16699 0.17391 0.18086 0.19687 0.20982 0.22057 0.23588 0.24884 0.25385 0.26096 0.26957 0.27307 0.28071 0.28122 0.28593 0.31737 0.31753 0.31979 0.33195 0.33700 0.34471 0.34679 0.35238 0.36002 0.36512 0.37716 0.38052 0.38264 0.39041 0.39108 0.39648 0.40159 0.40677 0.41201 0.42019 0.42182 0.42697 0.44163 0.45208 0.46399 0.47153 0.48666 0.50320 0.50610 0.51319 0.51888 0.55250 0.57799 0.59799 0.60209 0.61242 0.62436 0.63401 0.63885 0.63967 0.65335 0.67458 0.69292 0.70735 0.71705 0.75896 0.81737 0.86335 0.89070 0.90321 0.90638 0.91045 0.91604 0.92501 0.94135 0.94565 0.96515 0.97732 0.99779 1.00600 1.02578 1.04240 1.06002 1.06952 1.11034 1.13337 1.14837 1.18470 1.19263 1.25945 1.27230 1.30667 1.31679 1.38669 1.48203 1.49794 1.56627 1.89715 1.98775 22.21536 22.28280 22.51665 22.51775 22.54421 22.55854 22.62281 22.63704 22.65681 22.67365 22.73840 22.77088 31.45439 31.49466 31.60158 52.96920 53.00948 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 24 25 26 F F N N N C C C C C C C C C C C C H H H H H H H H H -0.170955 -0.179391 -0.056314 -0.689453 -0.095263 -0.217725 0.635275 0.404062 0.314499 -0.594266 -0.601639 0.163451 -0.340711 -0.294507 -0.205065 -0.203284 -0.238495 0.251621 0.254464 0.255259 0.281424 0.228873 0.226670 0.228163 0.321712 0.321594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F N N N C C C C C C C C C C C C -0.170955 -0.179391 -0.056314 -0.046147 -0.095263 -0.217725 0.635275 0.404062 0.314499 -0.342645 -0.347175 0.163451 -0.085452 -0.013083 0.023807 0.023386 -0.010331 0.00000 2.07224598e+00 -1.04050125e-01 -8.23675647e-04 3.98824042e+02 1.08992555e+00 1.49835863e+02 5.66520471e-03 1.75347028e-01 5.88782671e+01 -5.6025 -2.5868 -0.0009 -0.0008 0.0007 5.3984 21.7487 39.3482 60.3635 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 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|A|A|A|A|A|A|A|A|A 21.6034 39.3395 60.3153 88.1799 177.0452 181.4526 195.9769 228.8531 229.5043 252.0147 300.5449 329.3255 380.2801 406.4953 408.0996 435.5349 454.1945 474.0864 493.2668 522.3892 554.9114 579.7738 601.4763 609.3682 642.1936 644.1635 692.9525 744.6232 784.9309 799.8899 824.5662 855.2444 860.0590 869.5332 943.5386 984.7538 988.8967 989.3199 990.4267 1002.3036 1014.0968 1057.6710 1074.7953 1136.9988 1153.2845 1168.9917 1179.1495 1212.4052 1235.4146 1306.1931 1347.1511 1358.1462 1377.9571 1389.5540 1442.0800 1462.3744 1473.9703 1490.0060 1555.7588 1581.5860 1601.1020 1644.9238 1653.5719 3125.8300 3137.7330 3151.9138 3162.3512 3164.5210 3170.5564 3171.2124 3563.2772 3702.8962 4.5508 6.5036 6.3011 6.5625 12.2918 7.0407 6.2042 4.5569 7.7475 5.4328 4.1808 11.1276 5.4825 1.0758 2.6780 7.3891 1.2508 8.7094 6.3908 3.4486 10.1109 4.2073 5.8130 6.6005 2.9007 5.7386 1.8853 2.6081 1.8474 6.3546 1.4517 1.2452 2.5923 7.4737 1.4412 6.0906 1.3649 4.1814 4.3696 1.3228 2.0928 1.4912 1.4975 2.9162 2.1081 1.0599 1.5194 1.6063 3.2148 1.3891 7.8943 5.7355 6.1135 8.8495 2.3686 2.2728 4.8539 5.3281 7.6908 6.1759 6.2649 1.6650 2.5476 1.0850 1.0889 1.0930 1.0923 1.0955 1.1000 1.0931 1.0454 1.1042 0.0013 0.0059 0.0135 0.0301 0.2270 0.1366 0.1404 0.1406 0.2404 0.2033 0.2225 0.7111 0.4671 0.1047 0.2628 0.8258 0.1520 1.1533 0.9162 0.5545 1.8344 0.8332 1.2390 1.4441 0.7048 1.4030 0.5334 0.8520 0.6706 2.3955 0.5816 0.5366 1.1298 3.3293 0.7560 3.4799 0.7864 2.4112 2.5254 0.7829 1.2681 0.9828 1.0192 2.2212 1.6520 0.8534 1.2447 1.3911 2.8909 1.3964 8.4411 6.2332 6.8393 10.0675 2.9022 2.8637 6.2132 6.9694 10.9675 9.1020 9.4624 2.6543 4.1042 6.2463 6.3165 6.3979 6.4359 6.4637 6.5151 6.4766 7.8201 8.9201 0.1031 5.7804 4.0263 0.0035 0.1358 1.1935 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