Gaussian 09 GINC-KIMIK2074 CBGUSER 000289077 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 478.08095759999975 0 1 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8617.inp" -scrdir="/scratch/" chk=000289077.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 000289077 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 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 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 R28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 21 24 24 25 25 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 21 24 21 25 22 23 26 27 28 29 1.337 1.3329 1.3355 1.3378 1.3327 1.3359 1.3378 1.3334 1.3362 1.3355 1.3366 1.3388 1.3379 1.3356 1.3341 1.3356 1.3358 1.3397 1.4688 1.272 1.4667 1.2729 1.5938 1.5903 1.5476 1.5389 1.5471 1.5384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 21 21 19 19 19 20 20 22 1 1 1 2 2 3 4 4 4 5 5 6 19 19 26 20 20 28 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 20 22 23 22 23 23 2 3 21 3 21 21 5 6 21 6 21 21 26 27 27 28 29 29 8 9 24 9 24 24 11 12 24 12 24 24 14 15 25 15 25 25 17 18 25 18 25 25 131.9809 131.3447 117.8571 104.0545 111.478 109.1999 104.7466 109.3937 105.1924 104.5413 113.3595 105.4665 113.9879 113.389 105.1818 104.6293 112.8918 105.1816 114.4117 113.611 114.7538 130.9502 114.2769 114.5445 130.8521 114.603 104.9471 105.4171 112.7512 105.8805 115.0848 111.9706 105.1624 104.7599 114.4233 105.4306 112.7434 113.4437 105.2725 104.9259 113.0468 105.9665 112.5167 114.3223 104.941 105.0359 114.134 105.2231 114.0058 112.6004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 21 21 25 25 25 21 21 19 19 19 20 20 20 23 23 23 19 19 19 20 20 20 22 22 22 19 19 19 27 27 27 19 19 19 26 26 26 20 20 20 29 29 29 20 20 20 28 28 28 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 21 21 21 24 24 21 21 21 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 20 22 23 26 27 19 22 23 28 29 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 16 17 18 16 17 18 57.7645 178.8125 -63.3899 178.8208 0.5283 40.6866 -77.6662 165.2526 178.652 -1.1061 -177.2529 62.4405 -58.2547 -50.5808 -170.8874 68.4173 63.5199 -56.7867 -177.482 -45.6989 -165.9522 73.2334 -174.2202 65.5265 -55.2879 68.8316 -51.4217 -172.2361 154.7881 34.4487 -86.5245 -26.6266 -146.966 92.0608 -174.1819 65.6961 -54.0558 7.5191 -112.6029 127.6453 165.7461 -75.1595 45.7813 -14.4551 104.6392 -134.4199 164.5315 43.9474 -75.8369 -15.2265 -135.8106 104.4051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 15225 NPrTT= 83230 LenC2= 12408 LenP2D= 39336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.33D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00252 0.00312 0.00554 0.00824 0.00917 0.01491 0.01589 0.02718 0.03509 0.05377 0.06068 0.06776 0.07896 0.08483 0.08716 0.08880 0.09343 0.09582 0.10401 0.10569 0.10681 0.11388 0.11425 0.11829 0.12481 0.13385 0.15118 0.18343 0.19894 0.21301 0.21936 0.22562 0.22946 0.23931 0.24639 0.24704 0.24755 0.24932 0.25015 0.25082 0.25275 0.25369 0.25551 0.25833 0.26447 0.26563 0.26895 0.27520 0.27966 0.28223 0.28580 0.29052 0.30568 0.32940 0.33312 0.34630 0.37004 0.42129 0.46240 0.47387 0.50876 0.53015 0.55619 0.56150 0.57481 0.57570 0.57800 0.57935 0.58101 0.58181 0.58245 0.58336 0.58698 0.59027 0.59240 0.60154 0.66867 0.71865 0.86375 1.12175 RFO step: Lambda=-4.38013593D-07. 1 2 3 0.00190907 0.00000200 0.00000000 0.00000176 0.00000008 0.00000008 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 R28 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.64459 2.62674 2.65868 2.64481 2.62643 2.65921 2.66349 2.62588 2.66364 2.64806 2.64908 2.66158 2.66323 2.62658 2.66337 2.64909 2.66068 2.64869 2.77030 2.41499 2.77011 2.41486 3.01340 3.01428 2.93223 2.93406 2.93253 2.93385 2.35055 2.35221 2.19783 1.82054 1.84980 1.84927 1.81983 1.91850 1.89149 1.87503 1.96002 1.89261 1.94978 1.89239 1.89170 1.87520 1.95914 1.89268 1.94989 1.89273 2.01788 2.28129 1.98391 2.01660 2.28145 1.98501 1.88565 1.88232 1.91981 1.88359 1.95903 1.93109 1.88898 1.86898 1.94099 1.87904 1.93552 1.94740 1.88346 1.88212 1.93246 1.88555 1.95839 1.91951 1.87850 1.88952 1.93406 1.86931 1.94859 1.94097 0.77267 2.90817 -1.34989 3.07378 -0.08464 0.76450 -1.35856 2.90003 3.07994 -0.07980 -3.11802 1.03569 -1.04894 -0.76801 -2.89749 1.30107 1.18856 -0.94091 -3.02554 -0.76177 -2.89096 1.30722 -3.11165 1.04234 -1.04266 1.19590 -0.93329 -3.01830 1.70950 -0.39054 -2.49578 -1.41817 2.76499 0.65975 -2.44306 1.73719 -0.35746 0.68197 -1.42097 2.76757 -2.50792 -0.40234 1.69695 0.64870 2.75428 -1.42962 1.74615 -0.34762 -2.43442 -1.41333 2.77609 0.68929 0.00000 0.00006 -0.00004 0.00001 0.00006 -0.00003 0.00005 -0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00002 -0.00006 0.00005 0.00004 0.00013 -0.00002 0.00009 0.00009 -0.00007 -0.00006 0.00003 -0.00003 0.00003 0.00006 0.00001 0.00001 0.00015 -0.00006 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00004 0.00003 -0.00001 -0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00007 0.00002 -0.00016 0.00009 0.00007 0.00005 -0.00008 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00010 0.00006 -0.00002 -0.00014 -0.00002 0.00002 0.00010 0.00005 -0.00008 -0.00008 0.00003 0.00000 -0.00004 0.00006 0.00006 0.00003 0.00006 0.00011 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00007 -0.00011 -0.00001 0.00004 -0.00006 -0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00002 0.00011 0.00001 -0.00014 0.00015 0.00008 -0.00024 0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00008 -0.00023 -0.00004 0.00014 0.00011 0.00006 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00006 0.00001 -0.00006 0.00005 0.00025 -0.00007 -0.00017 0.00000 0.00002 -0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00004 -0.00005 0.00006 -0.00014 0.00010 0.00000 0.00005 -0.00002 0.00001 -0.00007 -0.00007 -0.00008 0.00022 0.00022 0.00017 0.00017 0.00031 0.00028 0.00058 0.00070 0.00067 -0.00007 0.00034 0.00082 0.00086 0.00082 0.00058 0.00063 0.00058 0.00068 0.00073 0.00069 0.00092 0.00094 0.00096 0.00107 0.00109 0.00112 0.00093 0.00095 0.00098 0.00054 0.00057 0.00055 0.00057 0.00060 0.00058 -0.00055 -0.00052 -0.00051 -0.00059 -0.00055 -0.00054 0.00190 0.00173 0.00188 0.00156 0.00139 0.00154 -0.00183 -0.00171 -0.00171 -0.00143 -0.00130 -0.00130 0.00000 0.00013 -0.00016 0.00007 0.00016 -0.00015 0.00015 -0.00007 0.00000 0.00003 -0.00008 -0.00001 0.00003 -0.00007 0.00003 0.00010 0.00025 -0.00011 0.00013 0.00004 -0.00022 -0.00007 0.00020 -0.00011 0.00014 0.00005 0.00001 -0.00001 -0.00010 -0.00002 0.00004 -0.00004 0.00000 0.00024 -0.00004 -0.00025 -0.00002 0.00008 -0.00002 -0.00006 -0.00012 0.00015 0.00000 0.00012 0.00006 -0.00003 -0.00028 0.00014 -0.00029 0.00009 0.00020 -0.00011 -0.00015 0.00027 0.00002 -0.00015 -0.00004 -0.00011 0.00000 0.00026 0.00006 -0.00010 -0.00001 -0.00001 -0.00008 0.00013 0.00004 0.00000 0.00030 0.00006 0.00004 -0.00044 -0.00010 0.00004 0.00033 0.00017 -0.00025 -0.00020 -0.00120 -0.00087 -0.00117 0.00079 0.00131 0.00078 0.00057 0.00077 -0.00019 -0.00008 0.00109 0.00122 0.00126 0.00126 0.00139 0.00143 0.00122 0.00135 0.00140 0.00058 0.00074 0.00086 0.00057 0.00073 0.00084 0.00042 0.00058 0.00069 -0.00057 -0.00057 -0.00062 -0.00100 -0.00100 -0.00105 0.00023 0.00021 0.00019 0.00074 0.00072 0.00070 0.00010 0.00040 0.00019 0.00002 0.00031 0.00011 0.00041 0.00047 0.00055 0.00050 0.00057 0.00065 0.00003 0.00020 -0.00027 0.00006 0.00020 -0.00020 0.00012 -0.00009 0.00004 0.00006 -0.00007 -0.00004 0.00014 -0.00006 -0.00011 0.00025 0.00033 -0.00035 0.00016 0.00002 -0.00025 -0.00005 0.00023 -0.00008 0.00012 0.00007 -0.00004 -0.00001 -0.00012 0.00005 -0.00020 -0.00008 0.00014 0.00036 0.00002 -0.00029 -0.00002 0.00007 -0.00006 -0.00003 -0.00015 0.00020 0.00001 0.00012 0.00006 -0.00006 -0.00033 0.00021 -0.00028 0.00003 0.00026 0.00013 -0.00022 0.00009 0.00003 -0.00013 -0.00005 -0.00006 -0.00004 0.00024 0.00004 -0.00003 -0.00003 0.00001 -0.00008 0.00009 -0.00001 0.00006 0.00016 0.00015 0.00004 -0.00039 -0.00012 0.00006 0.00027 0.00010 -0.00033 0.00003 -0.00098 -0.00070 -0.00100 0.00110 0.00159 0.00137 0.00128 0.00144 -0.00026 0.00025 0.00190 0.00208 0.00208 0.00183 0.00201 0.00202 0.00190 0.00208 0.00209 0.00150 0.00168 0.00182 0.00164 0.00182 0.00196 0.00135 0.00153 0.00167 -0.00003 0.00000 -0.00007 -0.00043 -0.00041 -0.00047 -0.00032 -0.00030 -0.00032 0.00015 0.00017 0.00016 0.00200 0.00212 0.00207 0.00158 0.00170 0.00165 -0.00143 -0.00124 -0.00116 -0.00092 -0.00073 -0.00066 2.64462 2.62694 2.65842 2.64487 2.62663 2.65901 2.66362 2.62579 2.66368 2.64812 2.64901 2.66154 2.66337 2.62652 2.66326 2.64935 2.66101 2.64834 2.77046 2.41501 2.76986 2.41481 3.01363 3.01420 2.93234 2.93414 2.93249 2.93383 2.35043 2.35227 2.19763 1.82046 1.84994 1.84963 1.81985 1.91821 1.89147 1.87511 1.95996 1.89258 1.94963 1.89258 1.89171 1.87532 1.95921 1.89262 1.94957 1.89294 2.01760 2.28132 1.98417 2.01674 2.28123 1.98510 1.88567 1.88219 1.91976 1.88353 1.95900 1.93133 1.88902 1.86895 1.94096 1.87906 1.93543 1.94749 1.88345 1.88217 1.93262 1.88570 1.95842 1.91912 1.87838 1.88957 1.93433 1.86941 1.94826 1.94099 0.77169 2.90747 -1.35088 3.07488 -0.08306 0.76587 -1.35728 2.90147 3.07968 -0.07955 -3.11612 1.03777 -1.04686 -0.76618 -2.89547 1.30309 1.19047 -0.93883 -3.02345 -0.76027 -2.88928 1.30904 -3.11001 1.04416 -1.04070 1.19725 -0.93176 -3.01663 1.70947 -0.39054 -2.49584 -1.41860 2.76458 0.65928 -2.44338 1.73689 -0.35778 0.68212 -1.42079 2.76772 -2.50592 -0.40021 1.69902 0.65028 2.75598 -1.42797 1.74472 -0.34886 -2.43558 -1.41425 2.77536 0.68863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000046 0.007256 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.026196e-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 R28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 21 24 24 25 25 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 21 24 21 25 22 23 26 27 28 29 1.3995 1.39 1.4069 1.3996 1.3898 1.4072 1.4095 1.3896 1.4095 1.4013 1.4018 1.4084 1.4093 1.3899 1.4094 1.4018 1.408 1.4016 1.466 1.278 1.4659 1.2779 1.5946 1.5951 1.5517 1.5526 1.5518 1.5525 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 21 21 19 19 19 20 20 22 1 1 1 2 2 3 4 4 4 5 5 6 19 19 26 20 20 28 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 24 25 20 22 23 22 23 23 2 3 21 3 21 21 5 6 21 6 21 21 26 27 27 28 29 29 8 9 24 9 24 24 11 12 24 12 24 24 14 15 25 15 25 25 17 18 25 18 25 25 134.6764 134.7719 125.9263 104.3095 105.9859 105.9556 104.2687 109.9218 108.3745 107.4316 112.3007 108.4387 111.7141 108.4257 108.3863 107.4411 112.2507 108.4426 111.7206 108.4456 115.6158 130.7085 113.6696 115.5429 130.7176 113.7324 108.0396 107.8492 109.9969 107.9219 112.2444 110.6435 108.2306 107.0846 111.2108 107.6612 110.8971 111.578 107.9141 107.8373 110.722 108.0342 112.2073 109.9797 107.63 108.2614 110.8136 107.1036 111.6462 111.2092 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 24 24 24 21 21 25 25 25 21 21 19 19 19 20 20 20 23 23 23 19 19 19 20 20 20 22 22 22 19 19 19 27 27 27 19 19 19 26 26 26 20 20 20 29 29 29 20 20 20 28 28 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 21 21 21 24 24 21 21 21 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 20 22 23 26 27 19 22 23 28 29 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 16 17 18 16 17 44.271 166.6257 -77.3428 176.1147 -4.8497 43.8025 -77.8397 166.1596 176.4675 -4.5722 -178.6496 59.3405 -60.0999 -44.0039 -166.0138 74.5459 68.0997 -53.9102 -173.3505 -43.646 -165.6398 74.8982 -178.2845 59.7217 -59.7403 68.5201 -53.4737 -172.9356 97.947 -22.3762 -142.9974 -81.2549 158.422 37.8007 -139.9768 99.5339 -20.4807 39.0737 -81.4156 158.5699 -143.6931 -23.0521 97.2279 37.1678 157.8087 -81.9113 100.0471 -19.9171 -139.482 -80.9776 159.0582 -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 = 0.0001|-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 = 0.0001|-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 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 0 0 0 478.08095759999975 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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-0.5184 -2.2831 -4381.4709 -2848.7428 -1933.4376 3.5622 21.1791 9.9403 41.0911 44.9739 39.4969 -1228.0444 -1041.7559 -791.1690 16.0711 21.7597 -0.2521 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 0 0 0 478.08095759999975 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262079 0.000000 2.262197 2.269058 0.000000 3.792301 2.771429 4.315351 0.000000 2.763060 3.311508 4.279703 2.262209 0.000000 4.310361 4.284449 4.872475 2.262654 2.269209 0.000000 6.559165 5.396985 4.806936 5.517825 6.843551 5.638785 0.000000 5.851638 4.095605 4.503646 4.048514 5.867109 4.992428 2.265048 0.000000 7.159627 5.811214 5.979894 4.848591 6.555237 4.923115 2.278432 2.263421 0.000000 6.883124 6.410915 5.765882 5.579819 6.389622 4.548702 2.888642 4.214365 2.831614 0.000000 6.474892 5.915604 6.019897 4.168676 5.123126 2.949410 4.128405 4.247289 2.886484 2.271086 0.000000 5.320859 5.459097 4.832801 4.513757 4.600248 2.912617 4.242182 4.887364 4.214429 2.259864 2.268672 0.000000 4.876272 6.570530 4.931222 7.164962 5.823882 5.970507 7.475743 8.205971 8.492253 6.512703 7.032017 4.807474 0.000000 4.048181 5.866963 4.981188 5.853013 4.101273 4.499102 7.746960 7.952204 8.207699 6.551505 6.302650 4.398576 2.263435 0.000000 5.520788 6.839099 5.638009 6.539708 5.385240 4.777215 6.966757 7.739692 7.470569 5.214262 5.458621 3.321434 2.278033 2.265217 0.000000 4.194649 5.140389 2.966547 6.486351 5.925803 6.019889 5.481933 6.309202 7.047973 5.620384 6.603921 4.648104 2.880753 4.237023 4.131150 0.000000 4.518516 4.594376 2.911091 5.317635 5.459944 4.833453 3.335233 4.392963 4.821962 3.498902 4.656683 3.061327 4.213006 4.887788 4.252706 2.267842 0.000000 5.596449 6.391154 4.555524 6.873774 6.411834 5.750755 5.209840 6.538830 6.510655 4.315281 5.605098 3.476000 2.831139 4.218600 2.902044 2.271806 2.260027 0.000000 3.682646 2.814527 2.770746 2.723380 3.673524 2.959934 3.192562 2.675638 3.501608 3.599090 3.376942 2.951368 5.744693 5.283890 5.295041 4.373896 2.734360 4.626182 0.000000 2.726102 3.673652 2.954691 3.681981 2.817837 2.767077 5.302152 5.283069 5.742946 4.633522 4.365095 2.735738 3.504888 2.676219 3.185488 3.378884 2.951141 3.597278 2.611447 0.000000 2.488966 2.472870 2.437307 2.488731 2.473228 2.438215 4.578638 4.059675 4.859186 4.508833 4.014957 3.085192 4.864962 4.059826 4.570122 4.024280 3.084241 4.505893 1.465977 1.465879 0.000000 1.399457 1.390009 1.406915 3.102205 2.940708 3.831073 5.215968 4.468437 5.852524 5.811129 5.522576 4.574624 5.181160 4.590042 5.537942 3.914920 3.605451 5.149219 2.418156 2.444743 1.594625 0.000000 3.098614 2.944532 3.831185 1.399573 1.389846 1.407195 5.540735 4.593387 5.166422 5.143316 3.896400 3.606340 5.856225 4.468970 5.197909 5.530602 4.574095 5.804396 2.445682 2.417788 1.595086 2.611610 0.000000 4.908271 4.043172 3.871714 3.433060 4.567798 3.214512 2.426938 2.443558 2.436516 2.438986 2.434856 2.450078 6.202650 5.866140 5.395616 4.907205 2.851989 4.610484 1.277957 3.329886 2.533125 3.681781 3.229205 0.000000 3.443785 4.570531 3.213512 4.907060 4.047246 3.864612 5.402781 5.863662 6.204269 4.619621 4.898473 2.846500 2.437631 2.443465 2.426764 2.433550 2.450585 2.439136 3.329415 1.277891 2.533849 3.232864 3.680806 3.833786 0.000000 6.008321 4.678421 4.633576 4.294436 5.851102 4.561970 1.409459 1.389556 1.409535 2.835453 3.215265 3.802044 7.520952 7.372096 6.816752 5.825170 3.668303 5.609839 2.399052 4.799715 3.851271 4.655794 4.492787 1.551667 5.218734 0.000000 5.780980 5.343716 4.994974 4.257629 5.023729 3.159906 3.203634 3.791217 2.817276 1.401293 1.401832 1.408445 6.026467 5.661411 4.712525 5.310108 3.288519 4.334351 2.575287 3.567792 3.325381 4.761686 3.771183 1.552640 3.871371 2.598606 0.000000 4.305217 5.854592 4.560375 6.005001 4.681469 4.620688 6.821553 7.369220 7.520529 5.617101 5.811497 3.661278 1.409322 1.389927 1.409393 3.210604 3.804491 2.839938 4.798468 2.398190 3.850834 4.495908 4.652165 5.217166 1.551827 6.651876 4.943039 0.000000 4.273180 5.027949 3.165969 5.780225 5.347817 4.989122 4.722042 5.657424 6.033339 4.345696 5.305390 3.277669 2.815868 3.789916 3.211051 1.401841 1.407969 1.401628 3.567409 2.575215 3.327006 3.778684 4.761506 3.871933 1.552525 4.946216 4.018544 2.599574 0.000000 0.2070215 0.1472311 0.1261213 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= 278 278 278 279 279 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 15225 NPrTT= 83230 LenC2= 12285 LenP2D= 38663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2246.76478814567 -2246.94279969878 -0.178011553106 -2247.25459099739 -0.311791298608 -2247.24949972468 0.005091272711 -2247.29030542287 -0.040805698196 -2247.29505940490 -0.004753982024 -2247.29509768784 -0.000038282938 -2247.29510664302 -0.000008955184 -2247.29497533517 0.000131307847 -2247.29497496745 0.000000367726 -2247.29497639222 -0.000001424771 -2247.29497723296 -0.000000840747 -2247.29497732638 -0.000000093418 -2247.29497732755 -0.000000001172 -2247.29497732786 -0.000000000306 -2247.29497732803 -0.000000000172 -2247.29497732806 -0.000000000024 -2247.29497733 17 2.242018702243e+03 -1.285153476300e+04 4.600445743151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274388 IEndB= 274388 NGot= 402653184 MDV= 402479827 LenX= 402479827 LenY= 402395286 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29355838e-02 -7.73841440e-02 1.43723625e-02 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 -0.056467940 0.030214482 -0.029379574 0.059604742 0.032948230 -0.000257266 -0.004502644 -0.030228482 0.042061026 0.060795550 0.026032048 0.025152364 -0.055391632 0.038930583 0.000627304 -0.010686452 -0.039297716 -0.040210694 0.011354972 -0.063862632 -0.010133938 -0.028669267 0.009383209 0.058709627 0.049718487 0.048712611 -0.019389602 0.039587803 -0.045166283 -0.005935778 0.028696223 0.040335534 -0.039096890 -0.070749331 -0.018398946 0.002741611 -0.013489012 -0.062504547 0.016200049 -0.042905377 0.052571193 0.020664245 0.023440000 0.004616259 -0.062774199 -0.051379079 -0.029040247 0.019836967 0.013218697 0.032874299 0.040739843 0.056820612 -0.039514844 -0.029187618 -0.006984863 0.011991595 0.006178872 0.004850913 0.012369997 -0.004842531 -0.000021253 -0.003768594 -0.000211852 0.001851600 -0.011660204 -0.017640154 -0.005627099 -0.009931272 0.019471801 0.008878965 -0.007920277 0.003500761 -0.008980383 -0.005700039 -0.001189610 -0.022716653 0.002179762 -0.011904847 0.006773895 0.008191415 0.015933743 0.022372807 0.002447364 0.011013132 -0.009394280 0.013195501 -0.010676794 0.070749331 0.030713315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2247.41540664453 -2247.41551757808 -0.000110933547 -2247.41560739997 -0.000089821885 -2247.41559236258 0.000015037386 -2247.41561058969 -0.000018227107 -2247.41561050509 0.000000084595 -2247.41561091813 -0.000000413032 -2247.41561091983 -0.000000001706 -2247.41561092018 -0.000000000344 -2247.41561092023 -0.000000000055 -2247.41561092040 -0.000000000174 -2247.41561092 11 2.238489865990e+03 -1.271414625505e+04 4.534461214744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274388 IEndB= 274388 NGot= 402653184 MDV= 402479827 LenX= 402479827 LenY= 402395286 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.370779 -24.370689 -24.364312 -24.364272 -24.363469 -24.363460 -24.363446 -24.363337 -24.362689 -24.362688 -24.361941 -24.361826 -24.353255 -24.353222 -24.353176 -24.353036 -24.351057 -24.351032 -14.129349 -14.129277 -10.222867 -10.222863 -10.220116 -10.220045 -10.210625 -10.210595 -10.127866 -10.090299 -10.090278 -1.258953 -1.257338 -1.256891 -1.252856 -1.242819 -1.242725 -1.181029 -1.180040 -1.179156 -1.177669 -1.176228 -1.176071 -1.173868 -1.173788 -1.165872 -1.165753 -1.162355 -1.162324 -1.004413 -0.964197 -0.854692 -0.779516 -0.752337 -0.710807 -0.709098 -0.708085 -0.667343 -0.656271 -0.628783 -0.621049 -0.607448 -0.604642 -0.591051 -0.589580 -0.581572 -0.580375 -0.574512 -0.574225 -0.573125 -0.565960 -0.565702 -0.562876 -0.559905 -0.559342 -0.554008 -0.548924 -0.463505 -0.454846 -0.452838 -0.451717 -0.450262 -0.448634 -0.447446 -0.445299 -0.442025 -0.441243 -0.439231 -0.437832 -0.435193 -0.434916 -0.430608 -0.429323 -0.426611 -0.423259 -0.422838 -0.421365 -0.417449 -0.416308 -0.412703 -0.410578 -0.406394 -0.406176 -0.405120 -0.404534 -0.403543 -0.403126 -0.400959 -0.400673 -0.399219 -0.396860 -0.389286 -0.389219 -0.388227 -0.376073 -0.342111 -0.297127 -0.194520 -0.193192 -0.060425 -0.048866 -0.043148 -0.031255 -0.017938 -0.012848 -0.011673 -0.009186 -0.004206 -0.002621 -0.002517 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13105 0.86117 1.03572 0.90681 1.15008 1.34085 1.41513 0.34226 0.44652 0.48152 1.13105 0.86117 1.03642 0.90703 1.27004 1.25054 1.38601 0.40342 0.39257 0.46307 1.13104 0.86119 1.03359 0.91347 1.40913 1.27747 1.21900 0.49080 0.41660 0.37934 1.13105 0.86117 1.03571 0.90682 1.18534 1.31267 1.40803 0.36306 0.42848 0.47888 1.13105 0.86117 1.03642 0.90707 1.23003 1.27638 1.40020 0.38120 0.40524 0.47250 1.13104 0.86119 1.03361 0.91358 1.40184 1.32528 1.17832 0.48729 0.44214 0.35729 1.13106 0.86119 1.03509 0.91223 1.41145 1.20910 1.28014 0.49372 0.37887 0.41886 1.13105 0.86118 1.03628 0.90638 1.38703 1.20916 1.31087 0.46993 0.37195 0.42813 1.13105 0.86119 1.03444 0.91060 1.22992 1.39519 1.27917 0.38620 0.48579 0.41953 1.13105 0.86117 1.03556 0.91094 1.37751 1.12066 1.40592 0.47091 0.32267 0.47967 1.13106 0.86117 1.03580 0.91357 1.33130 1.37690 1.19235 0.44452 0.46976 0.36266 1.13103 0.86120 1.03147 0.91563 1.10853 1.40965 1.39197 0.32075 0.49434 0.48336 1.13105 0.86119 1.03445 0.91050 1.24939 1.35768 1.29732 0.39804 0.46379 0.42953 1.13105 0.86118 1.03626 0.90649 1.36020 1.19800 1.34875 0.45548 0.36521 0.44968 1.13106 0.86119 1.03512 0.91214 1.40324 1.26471 1.23274 0.48990 0.41003 0.39144 1.13106 0.86117 1.03578 0.91353 1.31843 1.40592 1.17624 0.43725 0.48551 0.35432 1.13103 0.86120 1.03152 0.91548 1.10660 1.41303 1.39057 0.32034 0.49431 0.48336 1.13105 0.86117 1.03555 0.91102 1.39960 1.11956 1.38476 0.48393 0.32044 0.46923 1.15963 0.83028 0.87287 0.76108 0.92969 0.95711 1.06268 -0.04010 0.06093 0.25284 1.15963 0.83028 0.87273 0.76049 0.93675 0.99114 1.02205 0.01722 -0.00266 0.25892 1.17441 0.81392 0.73901 0.63408 0.80736 0.85949 0.87575 0.05933 0.10364 0.17020 1.17484 0.81377 0.81681 0.26625 0.71981 0.74629 0.82119 0.06878 0.07353 0.09092 1.17485 0.81377 0.81680 0.26632 0.71445 0.77077 0.80181 0.07002 0.07416 0.08898 1.17441 0.81410 0.78166 0.43626 0.87511 0.84092 0.84196 0.05945 0.13263 0.13149 1.17441 0.81410 0.78169 0.43659 0.86438 0.86277 0.83070 0.07902 0.11195 0.13297 1.17484 0.81379 0.81825 0.29482 0.83511 0.71225 0.74849 0.09011 0.06480 0.08114 1.17485 0.81377 0.82079 0.29085 0.70347 0.77234 0.81988 0.06921 0.07432 0.07718 1.17484 0.81379 0.81833 0.29452 0.82796 0.71427 0.75345 0.08905 0.06654 0.08057 1.17485 0.81377 0.82072 0.29115 0.70865 0.78959 0.79751 0.07001 0.07776 0.07318 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 27 28 29 F F F F F F F F F F F F F F F F F F N N C C C C C C C C C -0.111118 -0.101326 -0.131634 -0.111222 -0.101251 -0.131591 -0.131709 -0.111962 -0.133068 -0.116059 -0.119092 -0.147928 -0.132921 -0.112295 -0.131562 -0.119217 -0.147446 -0.116330 0.152988 0.153448 -0.237192 0.407788 0.408060 -0.088004 -0.088577 0.366399 0.383349 0.366666 0.382806 0.00000 -2.86232772e-03 5.63551975e-02 6.46411133e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0073 0.1432 0.0164 0.1444 -167.4291 -164.4716 -164.6192 -0.0115 -2.7015 -0.1796 -1.9225 1.0351 0.8874 -0.0115 -2.7015 -0.1796 -1.2975 -0.7824 -0.0559 1.4168 6.4468 0.9171 -0.4485 -0.1840 -0.5284 -3.3825 -4868.7564 -2853.9396 -1750.1149 -60.5601 -44.2516 -65.1243 -42.8609 -35.0941 -37.6568 -1303.1256 -1105.1118 -759.7796 -13.0349 -22.4365 -23.6335 0 -2247.4156109 3.438E-9 5.975E-5 -1.4293283,0.7695559,0.6597724,-0.0085453,-2.0084846,-0.1335205 C01 [X(C9F18N2)] -0.0028623 0.0563552 0.0064641 @ 0.000006744 0.000009955 -0.000050824 0.000052016 0.000053242 -0.000025352 0.000019465 0.000028688 -0.000057212 0.000004850 0.000000590 -0.000005541 -0.000069835 0.000008955 -0.000016871 -0.000052274 -0.000002100 -0.000001190 0.000003079 -0.000021590 0.000044542 -0.000010371 0.000017445 -0.000026670 0.000012825 -0.000006256 0.000022071 0.000005977 -0.000049754 0.000016464 -0.000012771 -0.000055242 0.000049816 0.000017885 -0.000023338 0.000008094 -0.000003012 0.000001552 -0.000025294 0.000035461 -0.000047155 0.000032098 0.000067548 -0.000065621 0.000014393 0.000015025 0.000015434 0.000080196 0.000130072 0.000050607 0.000033563 -0.000000005 0.000044806 -0.000003024 0.000110104 0.000109281 0.000010210 0.000063552 -0.000030760 0.000035888 -0.000129791 -0.000062530 -0.000085792 -0.000072776 -0.000020103 0.000078430 0.000095536 -0.000043253 -0.000023985 -0.000013629 -0.000109903 -0.000023684 0.000090478 -0.000006737 -0.000173369 0.000003028 0.000056821 0.000019382 -0.000021192 0.000045406 -0.000089096 -0.000165982 0.000097989 0.000104080 -0.000182007 0.000003569 0.000058679 478.08095759999975 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289077 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9F18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 478.08095759999975 0 1 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10436.inp" -scrdir="/scratch/" chk=000289077-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 000289077 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000161 0.000064 0.021829 0.007725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.679871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3693.7795720831 290 696 290 115 115 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 29 29 29 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 0 0 0 478.08095759999975 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262078 0.000000 2.262196 2.269057 0.000000 3.792301 2.771428 4.315351 0.000000 2.763060 3.311508 4.279704 2.262210 0.000000 4.310361 4.284449 4.872476 2.262654 2.269210 0.000000 6.559164 5.396985 4.806937 5.517824 6.843551 5.638785 0.000000 5.851637 4.095605 4.503646 4.048514 5.867109 4.992428 2.265048 0.000000 7.159626 5.811214 5.979895 4.848590 6.555237 4.923115 2.278432 2.263422 0.000000 6.883124 6.410915 5.765882 5.579819 6.389623 4.548703 2.888642 4.214365 2.831613 0.000000 6.474892 5.915604 6.019897 4.168676 5.123127 2.949410 4.128404 4.247289 2.886483 2.271086 0.000000 5.320859 5.459097 4.832802 4.513757 4.600248 2.912617 4.242182 4.887364 4.214429 2.259865 2.268672 0.000000 4.876272 6.570529 4.931222 7.164962 5.823883 5.970507 7.475743 8.205971 8.492253 6.512703 7.032017 4.807474 0.000000 4.048182 5.866963 4.981188 5.853014 4.101273 4.499102 7.746960 7.952204 8.207699 6.551506 6.302650 4.398576 2.263436 0.000000 5.520788 6.839098 5.638009 6.539708 5.385239 4.777215 6.966757 7.739691 7.470568 5.214262 5.458620 3.321434 2.278033 2.265217 0.000000 4.194649 5.140388 2.966547 6.486351 5.925803 6.019889 5.481933 6.309201 7.047973 5.620384 6.603921 4.648104 2.880753 4.237023 4.131151 0.000000 4.518516 4.594376 2.911091 5.317635 5.459944 4.833453 3.335234 4.392963 4.821962 3.498902 4.656683 3.061328 4.213005 4.887788 4.252706 2.267842 0.000000 5.596450 6.391154 4.555525 6.873774 6.411835 5.750755 5.209840 6.538830 6.510655 4.315281 5.605098 3.476000 2.831138 4.218601 2.902044 2.271807 2.260027 0.000000 3.682646 2.814527 2.770746 2.723380 3.673525 2.959934 3.192561 2.675638 3.501608 3.599090 3.376942 2.951368 5.744692 5.283891 5.295040 4.373895 2.734360 4.626182 0.000000 2.726102 3.673651 2.954692 3.681982 2.817838 2.767077 5.302152 5.283069 5.742946 4.633523 4.365095 2.735738 3.504888 2.676219 3.185487 3.378884 2.951140 3.597279 2.611446 0.000000 2.488966 2.472869 2.437307 2.488731 2.473228 2.438216 4.578638 4.059675 4.859186 4.508834 4.014957 3.085193 4.864962 4.059826 4.570122 4.024279 3.084241 4.505894 1.465977 1.465879 0.000000 1.399457 1.390009 1.406915 3.102205 2.940708 3.831073 5.215967 4.468437 5.852524 5.811129 5.522576 4.574624 5.181160 4.590042 5.537942 3.914920 3.605451 5.149219 2.418156 2.444743 1.594624 0.000000 3.098613 2.944531 3.831185 1.399574 1.389847 1.407195 5.540734 4.593386 5.166421 5.143316 3.896400 3.606340 5.856224 4.468970 5.197908 5.530602 4.574095 5.804396 2.445682 2.417788 1.595086 2.611609 0.000000 4.908270 4.043171 3.871715 3.433060 4.567798 3.214512 2.426938 2.443558 2.436516 2.438986 2.434855 2.450078 6.202650 5.866140 5.395615 4.907205 2.851989 4.610484 1.277957 3.329886 2.533125 3.681780 3.229204 0.000000 3.443784 4.570530 3.213512 4.907060 4.047246 3.864612 5.402781 5.863661 6.204268 4.619621 4.898473 2.846500 2.437631 2.443465 2.426765 2.433550 2.450584 2.439137 3.329414 1.277890 2.533849 3.232863 3.680805 3.833785 0.000000 6.008321 4.678421 4.633577 4.294436 5.851103 4.561970 1.409459 1.389555 1.409535 2.835453 3.215265 3.802045 7.520953 7.372097 6.816753 5.825170 3.668304 5.609840 2.399053 4.799716 3.851271 4.655794 4.492787 1.551668 5.218734 0.000000 5.780979 5.343716 4.994975 4.257629 5.023730 3.159906 3.203634 3.791217 2.817276 1.401293 1.401831 1.408446 6.026466 5.661411 4.712525 5.310108 3.288520 4.334351 2.575287 3.567792 3.325381 4.761686 3.771183 1.552640 3.871371 2.598606 0.000000 4.305218 5.854592 4.560376 6.005001 4.681469 4.620689 6.821553 7.369220 7.520529 5.617102 5.811497 3.661278 1.409322 1.389927 1.409393 3.210604 3.804491 2.839938 4.798468 2.398190 3.850835 4.495908 4.652165 5.217165 1.551828 6.651877 4.943040 0.000000 4.273180 5.027948 3.165969 5.780225 5.347817 4.989122 4.722042 5.657424 6.033338 4.345696 5.305390 3.277668 2.815868 3.789916 3.211050 1.401841 1.407968 1.401629 3.567408 2.575215 3.327006 3.778683 4.761505 3.871933 1.552525 4.946216 4.018544 2.599574 0.000000 C9F18N2 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 0 0 0 478.08095759999975 AuxInfo=1/0/N:24,25,26,27,28,29,21,22,23,7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,4,5,6,19,20/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24,25,26,27)(28,29)/CRV:1.3,2.3,28.2,29.2/rA:29FFFFFFFFFFFFFFFFFFN2N2CCCC3C3CCCC/rB:;;;;;;;;;;;;;;;;;;;s19s20;s1s2s3s21;s4s5s6s21;s19;s20;s7s8s9s24;s10s11s12s24;s13s14s15s25;s16s17s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2070215 0.1472311 0.1261213 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= 15225 NPrTT= 83230 LenC2= 12285 LenP2D= 38663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.29D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 275 275 276 278 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2246.81780047292 -2247.00492431356 -0.187123840638 -2247.38325011146 -0.378325797893 -2247.37435841489 0.008891696564 -2247.41009125573 -0.035732840840 -2247.41540037974 -0.005309124004 -2247.41550248682 -0.000102107088 -2247.41551047266 -0.000007985834 -2247.41571997882 -0.000209506160 -2247.41572115522 -0.000001176407 -2247.41572092476 0.000000230461 -2247.41572132013 -0.000000395363 -2247.41572133430 -0.000000014174 -2247.41572133540 -0.000000001105 -2247.41572133546 -0.000000000056 -2247.41572133542 0.000000000045 -2247.41572134 16 2.238489359161e+03 -1.271414582737e+04 4.534461174787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274852 IEndB= 274852 NGot= 402653184 MDV= 402479363 LenX= 402479363 LenY= 402394822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.24D-14 1.11D-09 XBig12= 1.78D+02 6.18D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.24D-14 1.11D-09 XBig12= 1.01D+02 1.18D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 6.12D-01 6.38D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 2.05D-03 3.54D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 7.68D-07 6.58D-05. 37 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 2.41D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 5.85D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.13D-15 Solved reduced A of dimension 475 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.363 0.002 128.606 -1.404 0.012 104.401 237.610 -0.007 243.129 -10.288 -0.013 184.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4942.200S 2018-04-13T23:42:33.000+02:00 -24.37079 -24.37071 -24.36431 -24.36427 -24.36347 -24.36345 -24.36345 -24.36334 -24.36270 -24.36269 -24.36193 -24.36183 -24.35325 -24.35321 -24.35318 -24.35303 -24.35106 -24.35104 -14.12936 -14.12929 -10.22287 -10.22286 -10.22011 -10.22004 -10.21062 -10.21059 -10.12787 -10.09031 -10.09029 -1.25895 -1.25734 -1.25689 -1.25286 -1.24282 -1.24273 -1.18103 -1.18004 -1.17915 -1.17767 -1.17623 -1.17607 -1.17387 -1.17379 -1.16587 -1.16575 -1.16236 -1.16232 -1.00441 -0.96420 -0.85469 -0.77951 -0.75233 -0.71081 -0.70910 -0.70808 -0.66734 -0.65627 -0.62878 -0.62105 -0.60745 -0.60464 -0.59105 -0.58958 -0.58157 -0.58037 -0.57451 -0.57422 -0.57312 -0.56596 -0.56570 -0.56288 -0.55991 -0.55934 -0.55401 -0.54892 -0.46352 -0.45485 -0.45283 -0.45172 -0.45026 -0.44864 -0.44745 -0.44530 -0.44203 -0.44124 -0.43923 -0.43783 -0.43520 -0.43492 -0.43061 -0.42932 -0.42661 -0.42325 -0.42284 -0.42136 -0.41745 -0.41631 -0.41270 -0.41058 -0.40639 -0.40618 -0.40512 -0.40453 -0.40354 -0.40313 -0.40096 -0.40067 -0.39922 -0.39686 -0.38929 -0.38922 -0.38823 -0.37608 -0.34212 -0.29714 -0.19452 -0.19320 -0.06043 -0.04886 -0.04315 -0.03126 -0.01794 -0.01285 -0.01167 -0.00919 -0.00420 -0.00262 -0.00251 0.00111 0.00598 0.00845 0.01251 0.01471 0.05052 0.05628 0.06155 0.07363 0.07672 0.09530 0.10292 0.12027 0.15135 0.16748 0.17136 0.18944 0.19747 0.20670 0.21365 0.21871 0.22558 0.23044 0.23150 0.25234 0.25666 0.27211 0.28210 0.28476 0.29316 0.30002 0.31412 0.32248 0.35387 0.35436 0.36640 0.37325 0.38328 0.39608 0.39793 0.40467 0.42378 0.44245 0.47244 0.48110 0.52163 0.52501 0.54087 0.58124 0.60138 0.61918 0.63292 0.65862 0.68776 0.69758 0.70235 0.70790 0.70860 0.71669 0.73564 0.73737 0.74655 0.75470 0.76527 0.77166 0.77874 0.77975 0.78542 0.79548 0.80849 0.82982 0.84211 0.84843 0.85259 0.86592 0.87240 0.88121 0.89385 0.91259 0.92090 0.92785 0.94360 0.95336 0.95604 0.96363 0.96989 0.97220 0.98569 1.00114 1.00647 1.01203 1.01673 1.03842 1.04338 1.05731 1.05915 1.06006 1.07245 1.07531 1.09342 1.10563 1.10646 1.11694 1.14535 1.15271 1.15639 1.15907 1.17049 1.17419 1.18665 1.20193 1.24863 1.27478 1.42568 1.52109 1.73854 1.74639 1.78572 1.81152 1.81571 1.83186 1.85502 1.85709 1.89055 1.89634 1.90912 1.96214 2.11207 2.13332 2.13384 2.16964 2.17142 2.17746 22.12203 22.14878 22.23183 22.30821 22.33043 22.33272 22.41442 22.41856 22.45983 31.46848 31.49205 52.83834 52.84724 52.85560 52.87696 52.88054 52.88118 52.89434 52.89714 52.90198 52.91311 52.92022 52.93210 52.98360 52.98462 53.00580 53.00741 53.02436 53.02545 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 27 28 29 F F F F F F F F F F F F F F F F F F N N C C C C C C C C C -0.111118 -0.101380 -0.131571 -0.111262 -0.101254 -0.131532 -0.131724 -0.111966 -0.133083 -0.116052 -0.119101 -0.147813 -0.132953 -0.112313 -0.131592 -0.119206 -0.147386 -0.116344 0.153386 0.153975 -0.237978 0.407887 0.408094 -0.088439 -0.089075 0.366469 0.383465 0.366828 0.383042 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 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F F F F F F F F F F F F F F N N C C C C C C C C C -0.111118 -0.101380 -0.131571 -0.111262 -0.101254 -0.131532 -0.131724 -0.111966 -0.133083 -0.116052 -0.119101 -0.147813 -0.132953 -0.112313 -0.131592 -0.119206 -0.147386 -0.116344 0.153386 0.153975 -0.237978 0.407887 0.408094 -0.088439 -0.089075 0.366469 0.383465 0.366828 0.383042 0.00000 -9.25395894e-04 5.66749945e-02 -2.57484350e-03 1.43362955e+02 2.06608686e-03 1.28605711e+02 -1.40433379e+00 1.18667734e-02 1.04401109e+02 -4.1896 -0.0004 -0.0002 0.0003 4.9521 11.5849 25.5860 30.2839 38.5293 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 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|A|A|A|A|A|A|A|A|A 25.5857 30.2810 38.5284 39.7590 40.8576 57.9843 60.1491 70.0578 71.5568 81.1954 85.8760 104.9711 130.6391 133.7839 142.6625 155.4516 165.0025 165.1930 184.0144 227.5683 233.5607 242.3088 253.2815 263.0064 267.6105 269.1616 273.2469 290.8617 296.1666 300.8030 362.5628 402.7710 403.8325 432.6314 433.3625 440.4366 440.9338 459.9544 460.1472 464.1272 473.3737 475.2670 488.8390 494.8772 510.0553 525.8316 611.4591 613.2955 624.2363 638.2833 638.7348 662.7222 698.2068 712.8754 714.2120 723.6489 870.2558 874.5440 889.4459 969.6532 969.9135 986.4603 998.6028 1007.8738 1018.1231 1028.1971 1047.4814 1049.1892 1062.4177 1088.9418 1096.4541 1105.9814 1111.7241 1117.7258 1118.5258 1121.3283 1149.6102 1205.2719 1209.4718 1714.4926 1726.7394 18.6673 18.3175 18.4154 18.4432 18.5024 18.7900 18.0342 18.2182 18.8681 18.3556 17.5817 17.8802 18.1706 17.4959 17.8293 17.8139 17.4620 17.2669 17.8172 17.6307 17.6013 17.9465 17.9005 18.1385 18.2144 18.2222 18.2813 18.3545 18.3574 18.4840 15.3312 15.8805 15.7395 17.0214 16.7897 17.2371 17.2779 17.7746 17.7538 17.8137 17.7301 17.7641 17.8486 17.3175 16.9226 15.3842 16.0563 15.8699 16.5818 16.7426 16.4926 17.4887 16.1739 13.6657 13.4690 15.2807 14.1131 14.1003 13.6040 12.7871 13.0575 13.3133 13.1323 13.1075 13.1138 13.1137 13.0719 13.0121 12.9931 12.9007 12.6157 12.8732 12.8259 12.6846 12.8094 12.7467 12.5650 12.2283 12.2649 12.8430 12.8744 0.0072 0.0099 0.0161 0.0172 0.0182 0.0372 0.0384 0.0527 0.0569 0.0713 0.0764 0.1161 0.1827 0.1845 0.2138 0.2536 0.2801 0.2776 0.3555 0.5380 0.5657 0.6208 0.6766 0.7392 0.7685 0.7778 0.8042 0.9149 0.9487 0.9854 1.1874 1.5179 1.5123 1.8771 1.8578 1.9701 1.9792 2.2155 2.2148 2.2609 2.3408 2.3641 2.5130 2.4988 2.5939 2.5062 3.5370 3.5169 3.8070 4.0188 3.9644 4.5256 4.6455 4.0918 4.0480 4.7147 6.2975 6.3539 6.3410 7.0836 7.2373 7.6330 7.7157 7.8448 8.0090 8.1682 8.4505 8.4393 8.6408 9.0130 8.9360 9.2775 9.3397 9.3368 9.4422 9.4431 9.7840 10.4661 10.5708 22.2427 22.6167 0.0179 0.0017 0.1786 0.2371 0.0099 0.0153 0.0423 0.0025 0.0884 0.0180 0.2819 0.6339 0.2648 0.0141 2.2960 4.1511 0.0344 3.1386 1.0919 0.0008 0.2914 0.8843 1.6809 0.5992 0.0319 4.0481 0.0215 2.1746 0.7265 0.0035 0.3272 4.1635 2.7957 6.4609 10.9293 5.3501 12.8414 1.7569 13.3532 2.5496 1.3655 1.0289 1.8717 0.4653 0.5025 0.3436 26.6204 57.0527 28.0758 47.7259 37.7705 0.0435 4.0518 0.3946 12.6065 23.1354 159.2617 6.0041 166.4798 44.4901 6.8785 15.4094 25.9304 12.5579 2.9367 115.4869 0.7374 518.4026 292.9522 3.7595 393.6252 114.7014 329.2104 374.9191 537.0636 9.4006 0.6185 402.9480 24.6037 81.0796 40.3404 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 0.08 -0.12 -0.05 0.06 0.10 0.11 -0.15 0.03 -0.04 -0.08 -0.11 0.05 -0.06 0.10 -0.11 0.15 0.04 0.04 0.05 -0.26 0.17 0.14 -0.18 -0.27 -0.03 0.14 -0.01 -0.14 0.07 0.24 0.01 0.24 0.07 -0.03 0.00 0.05 0.03 0.16 0.00 -0.15 -0.18 0.28 -0.04 -0.27 -0.18 -0.02 0.24 -0.07 0.03 0.00 -0.04 0.15 0.06 -0.24 0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 -0.07 -0.03 -0.04 0.07 0.09 -0.04 -0.07 0.03 0.04 0.07 -0.09 0.04 -0.11 -0.15 0.04 -0.03 -0.11 -0.07 -0.10 -0.08 0.05 0.13 -0.16 0.05 0.01 -0.09 -0.10 0.10 -0.09 -0.11 0.21 -0.05 -0.18 0.14 0.37 0.04 -0.14 0.16 0.14 -0.05 -0.12 0.05 -0.17 0.00 0.07 0.01 -0.02 0.05 0.16 0.15 -0.19 -0.14 0.37 -0.11 -0.22 -0.07 0.05 0.17 0.00 0.06 -0.01 -0.02 0.15 0.05 -0.12 -0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 -0.06 0.00 -0.06 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