Gaussian 09 GINC-KIMIK2124 CBGUSER 000092235 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.07909999999998 0 1 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18087.inp" -scrdir="/scratch/" chk=000092235.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 11 10 19 10 8 15 16 6 9 17 9 11 11 8 9 12 13 10 14 18 1.3581 0.9809 1.2229 1.4642 1.02 1.0197 1.3417 1.3391 1.0137 1.2885 1.3655 1.3346 1.5347 1.512 1.0985 1.0981 1.5158 1.0961 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 15 6 6 9 9 4 8 8 8 9 9 12 3 3 3 7 7 10 4 4 5 1 1 2 5 5 6 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 9 17 17 11 11 9 12 13 12 13 13 7 10 14 10 14 14 5 7 7 2 8 8 6 18 18 111.8854 109.8132 109.4856 105.7657 109.756 119.4686 130.7753 100.9793 100.9373 112.6509 110.1072 111.0801 106.5809 109.5919 106.5551 109.5926 106.7303 107.7641 111.2727 112.0202 109.2616 112.5261 120.8897 126.5842 123.4577 110.57 125.9594 115.8012 123.1369 121.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 16 16 16 9 17 6 6 17 17 11 11 9 9 4 4 9 9 9 12 12 12 13 13 13 8 8 12 12 13 13 3 3 7 7 14 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 8 8 8 8 8 8 6 6 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 8 7 10 14 7 10 14 11 11 5 7 5 7 4 7 6 18 5 18 3 10 14 3 10 14 3 10 14 4 5 4 5 4 5 1 2 1 2 1 2 -0.319 -179.0795 54.1136 -66.4914 176.2498 -61.5971 177.7979 60.5391 0.0058 -179.9101 0.0196 -179.9678 179.923 -0.0644 -0.0341 179.9524 0.0402 -179.9973 -0.0291 -179.9924 159.6643 -82.5297 40.1075 40.8443 158.6502 -78.7126 -76.9508 40.8551 163.4923 89.9804 -90.0051 -149.1608 30.8537 -34.2285 145.786 -147.9453 33.3322 92.5311 -86.1914 -31.6808 149.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3237 LenP2D= 11692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.79D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00348 0.00591 0.00929 0.01121 0.01685 0.02154 0.02345 0.02405 0.03869 0.04195 0.04630 0.04988 0.05188 0.05529 0.06592 0.07030 0.09348 0.12953 0.13296 0.15495 0.15867 0.15927 0.16373 0.16737 0.19614 0.21530 0.24948 0.25216 0.26955 0.28191 0.30284 0.30754 0.33053 0.33782 0.33925 0.34725 0.35685 0.36571 0.39883 0.44384 0.45284 0.46189 0.47305 0.49587 0.51124 0.53227 0.54410 0.60758 0.66976 0.90383 RFO step: Lambda=-3.29311721D-07. 1 2 3 0.00199209 0.00000215 0.00000000 0.00000137 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63880 1.88193 2.37551 2.78366 1.93597 1.93363 2.63438 2.61060 1.93155 2.57374 2.62866 2.57987 2.92726 2.83752 2.08085 2.09264 2.91487 2.08624 2.05317 1.92055 2.00433 2.00613 1.97932 1.94219 2.11955 2.22029 1.80895 1.76852 2.00975 1.86547 1.90051 1.87842 1.91995 1.88531 1.91179 1.92193 1.88894 1.94996 1.90915 1.88082 1.89773 2.18403 2.20100 2.12422 1.93406 2.22268 2.00737 2.15672 2.11910 0.00543 3.08036 1.01386 -1.13723 3.09410 -2.92582 1.20628 -0.84558 -0.00367 -3.09721 0.00385 3.11546 3.09395 -0.07763 -0.00216 -3.11340 -0.00020 3.13992 0.00236 -3.13779 3.05907 -1.08967 0.99133 0.97380 3.10825 -1.09394 -1.05880 1.07565 -3.12654 1.29479 -1.88196 -2.91031 0.19613 -0.86027 2.24617 -1.22111 1.84914 2.93345 -0.27949 0.83577 -2.37717 0.00000 0.00002 -0.00018 0.00024 0.00011 0.00011 0.00004 0.00009 -0.00003 0.00000 -0.00004 -0.00007 0.00005 -0.00002 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00005 0.00000 -0.00005 0.00004 0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00010 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00026 0.00011 0.00008 0.00002 -0.00004 0.00000 0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00010 -0.00001 0.00000 -0.00002 -0.00023 -0.00006 -0.00013 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00008 -0.00002 0.00005 0.00002 -0.00001 0.00007 0.00020 -0.00011 -0.00005 -0.00010 -0.00002 -0.00001 0.00011 -0.00009 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00017 0.00041 0.00234 0.00223 0.00221 0.00181 0.00170 0.00167 0.00030 0.00007 -0.00021 -0.00006 0.00004 0.00019 0.00002 -0.00014 0.00019 -0.00003 -0.00030 -0.00009 -0.00035 -0.00007 -0.00020 -0.00038 -0.00011 -0.00023 -0.00032 -0.00005 -0.00017 -0.00015 0.00003 -0.00019 -0.00001 -0.00016 0.00002 0.00050 0.00075 0.00031 0.00056 0.00047 0.00072 -0.00010 0.00001 -0.00023 0.00058 0.00028 0.00029 0.00002 0.00018 -0.00007 -0.00008 -0.00002 -0.00006 0.00000 -0.00003 -0.00005 0.00005 0.00036 -0.00003 0.00000 0.00034 -0.00049 -0.00021 -0.00040 0.00000 -0.00025 0.00030 0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00012 0.00012 0.00003 0.00001 0.00046 -0.00043 0.00003 0.00023 -0.00032 -0.00007 0.00009 -0.00001 0.00016 -0.00014 0.00001 0.00004 -0.00007 0.00003 -0.00040 -0.00002 -0.00084 -0.00118 -0.00081 -0.00224 -0.00258 -0.00221 -0.00006 -0.00116 0.00020 0.00081 0.00135 0.00197 -0.00024 -0.00086 0.00022 0.00005 -0.00010 0.00007 -0.00283 -0.00222 -0.00245 -0.00268 -0.00207 -0.00231 -0.00272 -0.00211 -0.00234 -0.00058 0.00014 -0.00064 0.00008 -0.00062 0.00011 0.00161 0.00202 0.00126 0.00167 0.00117 0.00158 -0.00008 0.00001 -0.00024 0.00084 0.00038 0.00037 0.00003 0.00014 -0.00007 -0.00003 -0.00004 -0.00004 0.00002 -0.00007 -0.00002 0.00005 0.00026 -0.00004 0.00000 0.00032 -0.00073 -0.00027 -0.00054 0.00001 -0.00023 0.00028 0.00005 -0.00002 0.00000 -0.00004 -0.00005 -0.00007 0.00013 0.00002 0.00008 0.00067 -0.00053 -0.00003 0.00013 -0.00034 -0.00007 0.00019 -0.00010 0.00017 -0.00016 0.00003 0.00004 -0.00006 0.00002 -0.00022 0.00039 0.00150 0.00105 0.00140 -0.00042 -0.00088 -0.00053 0.00024 -0.00108 -0.00002 0.00075 0.00139 0.00216 -0.00022 -0.00100 0.00041 0.00001 -0.00040 -0.00002 -0.00318 -0.00229 -0.00265 -0.00306 -0.00218 -0.00254 -0.00304 -0.00216 -0.00251 -0.00074 0.00017 -0.00083 0.00007 -0.00078 0.00012 0.00211 0.00277 0.00157 0.00223 0.00164 0.00230 2.63872 1.88193 2.37526 2.78450 1.93635 1.93400 2.63441 2.61075 1.93148 2.57371 2.62862 2.57983 2.92729 2.83745 2.08083 2.09269 2.91513 2.08620 2.05317 1.92087 2.00361 2.00586 1.97878 1.94220 2.11932 2.22058 1.80900 1.76850 2.00975 1.86543 1.90046 1.87835 1.92008 1.88533 1.91187 1.92260 1.88841 1.94993 1.90929 1.88048 1.89766 2.18422 2.20089 2.12439 1.93390 2.22271 2.00741 2.15666 2.11912 0.00520 3.08075 1.01536 -1.13618 3.09550 -2.92625 1.20539 -0.84611 -0.00343 -3.09829 0.00383 3.11621 3.09534 -0.07547 -0.00238 -3.11440 0.00021 3.13993 0.00196 -3.13781 3.05589 -1.09197 0.98868 0.97074 3.10607 -1.09648 -1.06184 1.07349 -3.12905 1.29405 -1.88179 -2.91114 0.19620 -0.86105 2.24629 -1.21900 1.85191 2.93502 -0.27726 0.83741 -2.37487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000045 0.005792 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327518e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 11 10 19 10 8 15 16 6 9 17 9 11 11 8 9 12 13 10 14 18 1.3964 0.9959 1.2571 1.473 1.0245 1.0232 1.3941 1.3815 1.0221 1.362 1.391 1.3652 1.549 1.5015 1.1011 1.1074 1.5425 1.104 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 10 8 8 15 6 6 9 9 4 8 8 8 9 9 12 3 3 3 7 7 10 4 4 5 1 1 2 5 5 6 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 9 17 17 11 11 9 12 13 12 13 13 7 10 14 10 14 14 5 7 7 2 8 8 6 18 18 110.0394 114.8397 114.9427 113.4067 111.2794 121.4411 127.2134 103.6455 101.3288 115.1501 106.8836 108.8914 107.6255 110.005 108.0206 109.5377 110.1186 108.2285 111.7243 109.3863 107.7633 108.7321 125.1355 126.1077 121.7088 110.8136 127.3503 115.0137 123.5709 121.4153 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 19 19 15 15 15 16 16 16 9 17 6 6 17 17 11 11 9 9 4 4 9 9 9 12 12 12 13 13 13 8 8 12 12 13 13 3 3 7 7 14 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 8 8 8 8 8 8 6 6 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 2 8 7 10 14 7 10 14 11 11 5 7 5 7 4 7 6 18 5 18 3 10 14 3 10 14 3 10 14 4 5 4 5 4 5 1 2 1 2 1 0.3109 176.4915 58.0899 -65.1584 177.279 -167.6372 69.1145 -48.4481 -0.2104 -177.4569 0.2206 178.5024 177.2706 -4.4476 -0.1236 -178.3845 -0.0113 179.9041 0.1354 -179.782 175.2716 -62.4337 56.7989 55.7947 178.0894 -62.678 -60.6647 61.63 -179.1374 74.1858 -107.8283 -166.7484 11.2375 -49.2898 128.696 -69.9643 105.9479 168.0745 -16.0133 47.8861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.07909999999998 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.274064 0.000000 3.526366 2.770935 0.000000 3.241194 4.292160 4.684924 0.000000 4.215722 5.334834 4.503783 2.185327 0.000000 4.130091 5.531247 5.821609 1.341705 2.287439 0.000000 3.213170 3.259677 2.450803 2.481624 2.503755 3.626880 0.000000 2.364093 2.443429 1.464209 3.333590 3.364469 4.434304 1.534742 0.000000 3.334597 4.188149 3.776444 1.339135 1.288517 2.192737 1.512012 2.535541 0.000000 1.358128 1.222911 2.391551 3.473516 4.289144 4.631625 2.518190 1.515839 3.246963 0.000000 4.566797 5.989083 5.653891 2.064214 1.365511 1.334649 3.539411 4.362413 2.048195 4.955563 0.000000 4.214183 4.106223 2.567135 3.289621 2.652276 4.263229 1.098463 2.172827 2.107305 3.440427 3.890132 0.000000 3.494387 3.007971 2.859023 2.649161 3.305097 3.927759 1.098051 2.184812 2.146003 2.646570 4.132887 1.760597 0.000000 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AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.318483 0.000000 2.976329 3.402576 0.000000 4.388642 2.851517 4.675142 0.000000 5.352585 4.511471 4.795272 2.229770 0.000000 5.483130 4.115042 5.936260 1.394052 2.324805 0.000000 3.777924 2.930983 2.468927 2.559440 2.553411 3.735708 0.000000 2.420715 2.512409 1.473048 3.333271 3.591377 4.543526 1.549041 0.000000 4.306257 3.208677 3.836265 1.381472 1.361962 2.291220 1.501548 2.575112 0.000000 1.396393 1.257065 2.472288 3.219139 4.312464 4.462881 2.558826 1.542484 3.115335 0.000000 5.915659 4.868836 5.910276 2.134219 1.391028 1.365209 3.634269 4.574239 2.164206 4.918113 0.000000 4.552981 4.001072 2.639958 3.406289 2.646448 4.383152 1.101139 2.145417 2.113869 3.483397 3.953036 0.000000 4.133268 2.811635 2.713073 2.825523 3.305093 4.100347 1.107377 2.176373 2.149095 2.804875 4.222831 1.786964 0.000000 2.571264 3.255828 2.099062 3.653780 3.486009 4.637479 2.180282 1.103991 2.811201 2.153394 4.473037 2.486766 3.087949 0.000000 3.445540 3.400155 1.024469 4.891854 5.245191 6.230508 2.724720 2.118322 4.166401 2.784763 6.320499 2.965464 2.536458 2.994703 0.000000 2.815238 3.885741 1.023235 5.430805 5.556544 6.657509 3.392203 2.118526 4.651745 2.816070 6.640717 3.542668 3.707382 2.394109 1.711552 0.000000 4.035182 2.151298 4.665672 1.022134 3.219138 2.115340 2.894604 3.408758 2.158980 2.870188 3.115211 3.904212 2.890963 3.912529 4.751562 5.376803 0.000000 6.873521 5.924247 6.888904 3.182235 2.187891 2.142555 4.641958 5.568031 3.212171 5.949533 1.086490 4.828286 5.255979 5.353824 7.341100 7.591823 4.124899 0.000000 0.995872 2.402098 3.839404 4.735312 6.004735 5.777490 4.519108 3.297205 4.913399 1.973504 6.397622 5.390339 4.740139 3.521389 4.148824 3.672777 4.205220 7.349465 0.000000 2.1144294 0.7019259 0.5905256 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3219 LenP2D= 11567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.01D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.831587029151 -563.779750032251 0.051836996900 -563.978985941599 -0.199235909347 -563.946828989674 0.032156951924 -564.034974203605 -0.088145213931 -564.051276195155 -0.016301991550 -564.051909156251 -0.000632961096 -564.051997605845 -0.000088449594 -564.052013985547 -0.000016379702 -564.052066083142 -0.000052097595 -564.052066064142 0.000000019000 -564.052066214621 -0.000000150480 -564.052066245541 -0.000000030920 -564.052066261110 -0.000000015569 -564.052066262005 -0.000000000894 -564.052066262087 -0.000000000082 -564.052066262089 -0.000000000002 -564.052066262086 0.000000000002 -564.052066262 18 5.626497177718e+02 -2.564713089661e+03 8.153727022062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37109374e-01 -1.63676761e-01 6.51552619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019956354 -0.010457022 -0.018482924 0.028499720 -0.009587450 0.027193030 0.008283610 0.008688409 -0.000673087 0.018127399 -0.028124271 0.023602187 -0.034673795 0.031510009 -0.031263885 -0.036250334 -0.028418529 -0.004946060 -0.029543719 -0.004910537 -0.000949123 0.014619089 0.009039925 -0.001571336 0.099027201 0.015938198 0.045760016 -0.015105261 0.020055760 -0.011290821 -0.048806223 0.005636791 -0.026991634 0.001812608 0.003424566 -0.003099314 0.004673486 -0.002080926 0.004807140 -0.005555316 -0.001562428 -0.001622536 0.011157575 -0.006343125 0.007902172 -0.000820116 0.009468334 -0.008880900 0.003425887 -0.000401560 0.001354981 -0.004284056 0.000166843 -0.002046250 0.005368599 -0.012042989 0.001198344 0.099027201 0.022005173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.083364378685 -564.083425863433 -0.000061484749 -564.083423880367 0.000001983066 -564.083426560562 -0.000002680194 -564.083426612479 -0.000000051917 -564.083426652618 -0.000000040139 -564.083426653271 -0.000000000653 -564.083426653462 -0.000000000191 -564.083426653467 -0.000000000005 -564.083426653472 -0.000000000005 -564.083426653 10 5.616603537075e+02 -2.542513772620e+03 8.051110470823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.836363 -18.795176 -14.071953 -14.030150 -14.008778 -13.995833 -10.060170 -9.976460 -9.975457 -9.941385 -9.928885 -1.042957 -0.987511 -0.962194 -0.843227 -0.818035 -0.769331 -0.704874 -0.645777 -0.578598 -0.561563 -0.549512 -0.502606 -0.483259 -0.458138 -0.447282 -0.441116 -0.410943 -0.404606 -0.387493 -0.380229 -0.362342 -0.356020 -0.341487 -0.303692 -0.271764 -0.266568 -0.260597 -0.233964 -0.218733 -0.209724 -0.083547 -0.038077 0.002906 0.014988 0.054267 0.074814 0.097657 0.105638 0.113538 0.121460 0.134442 0.144365 0.156081 0.167184 0.175185 0.185684 0.197903 0.208068 0.215762 0.233176 0.268615 0.276106 0.295981 0.313141 0.318872 0.349221 0.354199 0.361821 0.365264 0.370624 0.397503 0.410324 0.432107 0.440745 0.466937 0.476765 0.482224 0.486948 0.506980 0.517290 0.532855 0.565157 0.575022 0.589308 0.613567 0.619362 0.632087 0.666409 0.691054 0.714865 0.741787 0.776109 0.796505 0.832901 0.857127 0.874198 0.890302 0.910265 0.927314 0.947265 0.986557 0.996354 1.055820 1.083579 1.120176 1.136890 1.202371 1.267743 1.343119 1.365721 1.422874 1.485047 1.577685 1.701827 22.340940 22.463256 22.480946 22.586826 22.643558 31.402980 31.447756 31.476825 31.529052 41.429314 41.511581 29.116001 29.117107 22.044135 22.049096 22.049039 22.046998 15.957642 15.958966 15.955067 15.954079 15.955960 2.507672 1.864228 2.849297 1.768434 2.143736 1.921020 1.762403 1.741831 1.785163 1.660066 1.727955 1.275704 1.574936 1.610030 1.400521 2.219772 1.542541 1.375734 1.621019 1.689403 1.904558 1.504104 1.398702 2.405716 2.328439 2.029575 1.669515 1.553036 1.943509 1.847468 2.296772 2.014035 1.907287 1.567686 1.371438 1.771337 1.199453 1.503076 2.118150 1.769141 1.982011 1.507214 1.467158 1.476663 1.525433 1.690069 1.667855 1.958346 1.782644 1.436262 1.416005 1.654947 1.522813 1.389560 1.820519 2.016875 1.636685 1.862816 2.062113 1.977608 2.557672 2.159744 1.988391 2.907993 2.075791 2.436140 2.661982 2.681358 3.089503 2.266825 2.090488 1.953275 2.070869 2.608378 2.211511 1.967169 2.066485 2.438187 2.451763 2.387115 2.491381 2.649064 2.886266 2.635943 2.569181 2.823947 2.929654 2.736415 2.906498 3.117445 2.614569 2.680752 2.889423 2.821566 2.801919 2.746898 3.121992 3.313652 3.585273 3.848282 3.175423 3.862697 4.852135 5.138547 57.409517 57.406347 57.399674 57.396964 57.381251 80.094762 80.072594 80.052128 80.068250 105.853959 105.841732 5.616603537075D+02 PT1863.500S 2017-06-20T04:16:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.394620 -0.206900 -0.513987 -0.378700 -0.049959 -0.003306 -0.546858 -0.219312 0.214512 0.165351 -0.375409 0.254143 0.229084 0.296106 0.272146 0.268902 0.337668 0.269414 0.381725 0.00000 -13.99583 -10.06017 -9.97646 -9.97546 -9.94138 -9.92889 -1.04296 -0.98751 -0.96219 -0.84323 -0.81804 -0.76933 -0.70487 -0.64578 -0.57860 -0.56156 -0.54951 -0.50261 -0.48326 -0.45814 -0.44728 -0.44112 -0.41094 -0.40461 -0.38749 -0.38023 -0.36234 -0.35602 -0.34149 -0.30369 -0.27176 -0.26657 -0.26060 -0.23396 -0.21873 -0.20972 -0.08355 -0.03808 0.00291 0.01499 0.05427 0.07481 0.09766 0.10564 0.11354 0.12146 0.13444 0.14436 0.15608 0.16718 0.17519 0.18568 0.19790 0.20807 0.21576 0.23318 0.26861 0.27611 0.29598 0.31314 0.31887 0.34922 0.35420 0.36182 0.36526 0.37062 0.39750 0.41032 0.43211 0.44074 0.46694 0.47676 0.48222 0.48695 0.50698 0.51729 0.53286 0.56516 0.57502 0.58931 0.61357 0.61936 0.63209 0.66641 0.69105 0.71487 0.74179 0.77611 0.79650 0.83290 0.85713 0.87420 0.89030 0.91026 0.92731 0.94726 0.98656 0.99635 1.05582 1.08358 1.12018 1.13689 1.20237 1.26774 1.34312 1.36572 1.42287 1.48505 1.57769 1.70183 22.34094 22.46326 22.48095 22.58683 22.64356 31.40298 31.44776 31.47682 31.52905 41.42931 41.51158 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 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85937 0.95417 0.88924 1.17903 1.08966 1.17761 0.41659 0.29946 0.41131 1.13251 0.85920 0.97178 0.86048 1.11316 1.18719 1.08257 0.40635 0.34770 0.31280 1.15928 0.83119 0.83265 0.76819 0.95957 1.16122 0.96174 0.21545 0.51620 0.14728 1.15929 0.83095 0.84415 0.74014 0.96171 1.01169 1.09925 0.17362 0.21513 0.39433 1.15988 0.83023 0.89725 0.75485 0.89467 1.10251 0.89870 -0.01166 0.30199 0.28924 1.16014 0.83001 0.91599 0.81335 0.80751 1.09699 0.89932 0.00555 0.23522 0.25350 1.17421 0.81420 0.72437 0.64825 0.85069 0.93919 0.90804 0.07900 0.20661 0.13791 1.17437 0.81411 0.73531 0.57546 0.83027 0.80902 0.95373 0.02879 0.05237 0.21970 1.17440 0.81412 0.77374 0.30836 0.91520 0.80824 0.82557 -0.06081 0.03119 0.18951 1.17476 0.81390 0.81638 0.25464 0.73209 0.90563 0.76269 0.14659 0.11765 0.07634 1.17443 0.81418 0.78753 0.45740 0.94067 0.80962 0.82700 0.16199 0.13822 0.22054 0.50485 0.21832 0.50748 0.26787 0.51161 0.20296 0.49904 0.22181 0.49733 0.20077 0.47659 0.15068 0.51217 0.22382 0.47055 0.14592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.408809 -0.273760 -0.552770 -0.430259 -0.117665 -0.017589 -0.482475 -0.193115 0.220482 0.199312 -0.331579 0.276824 0.224650 0.285437 0.279149 0.301898 0.372729 0.264016 0.383525 0.00000 1.97171837e+00 -2.65593724e-01 -2.05630831e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0116 -0.6751 -0.0052 5.0569 -60.2788 -68.8564 -63.6380 -2.3773 0.2792 4.5176 3.9789 -4.5987 0.6197 -2.3773 0.2792 4.5176 60.0011 -29.3881 -6.4200 34.2997 -0.5517 -14.3441 10.0642 0.8966 -8.9060 5.3583 -1480.7802 -543.8660 -203.7185 -60.3070 111.8812 -76.8811 25.5995 79.2553 -0.2963 -388.3156 -317.4834 -111.1046 30.6889 -0.4271 3.3349 0 -564.0834267 6.686E-9 6.841E-5 2.9582341,-3.4189927,0.4607586,-1.7674554,0.2075618,3.358753 C01 [X(C5H8N4O2)] 1.9717184 -0.2655937 -0.0020563 @ -0.000033837 0.000008571 -0.000014949 0.000032358 0.000113447 -0.000130075 0.000024478 0.000142571 -0.000099631 0.000049638 -0.000064383 -0.000054864 -0.000060385 -0.000047869 0.000052968 -0.000080142 0.000042308 0.000006960 -0.000095170 -0.000021861 -0.000031140 -0.000186918 -0.000062746 0.000026376 0.000086847 0.000146890 0.000037895 -0.000000959 -0.000184885 0.000133310 0.000074607 -0.000050383 -0.000024851 0.000020947 -0.000001545 0.000000241 0.000020239 -0.000001902 0.000001428 0.000027602 -0.000025703 0.000008460 0.000057263 -0.000012654 0.000091918 0.000116185 0.000017207 -0.000037659 -0.000067813 0.000005074 0.000030313 -0.000001125 0.000013289 -0.000000628 0.000016184 -0.000015425 0.000003927 148.07909999999998 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000092235 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1175.inp" -scrdir="/scratch/" chk=000092235-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 000092235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000227 0.000079 0.029316 0.008609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.6589168069 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.318483 0.000000 2.976330 3.402577 0.000000 4.388642 2.851516 4.675142 0.000000 5.352586 4.511472 4.795272 2.229770 0.000000 5.483130 4.115043 5.936260 1.394053 2.324805 0.000000 3.777924 2.930984 2.468927 2.559440 2.553412 3.735709 0.000000 2.420716 2.512410 1.473048 3.333270 3.591377 4.543526 1.549041 0.000000 4.306257 3.208677 3.836265 1.381472 1.361963 2.291221 1.501548 2.575112 0.000000 1.396392 1.257066 2.472288 3.219139 4.312464 4.462882 2.558826 1.542484 3.115336 0.000000 5.915659 4.868836 5.910276 2.134219 1.391028 1.365209 3.634269 4.574239 2.164207 4.918114 0.000000 4.552980 4.001072 2.639957 3.406288 2.646448 4.383152 1.101139 2.145415 2.113868 3.483397 3.953037 0.000000 4.133268 2.811635 2.713073 2.825523 3.305093 4.100347 1.107377 2.176373 2.149095 2.804876 4.222831 1.786963 0.000000 2.571264 3.255828 2.099062 3.653780 3.486009 4.637479 2.180283 1.103991 2.811201 2.153394 4.473037 2.486766 3.087950 0.000000 3.445541 3.400156 1.024469 4.891854 5.245192 6.230509 2.724721 2.118323 4.166401 2.784763 6.320499 2.965464 2.536459 2.994704 0.000000 2.815238 3.885741 1.023235 5.430804 5.556544 6.657509 3.392203 2.118526 4.651744 2.816069 6.640717 3.542667 3.707382 2.394109 1.711552 0.000000 4.035182 2.151298 4.665672 1.022134 3.219138 2.115340 2.894604 3.408758 2.158980 2.870189 3.115211 3.904211 2.890963 3.912529 4.751562 5.376803 0.000000 6.873521 5.924247 6.888904 3.182235 2.187890 2.142556 4.641958 5.568030 3.212172 5.949534 1.086490 4.828286 5.255979 5.353824 7.341101 7.591823 4.124899 0.000000 0.995872 2.402098 3.839404 4.735312 6.004735 5.777490 4.519108 3.297206 4.913399 1.973504 6.397622 5.390339 4.740139 3.521389 4.148824 3.672776 4.205221 7.349465 0.000000 C5H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:7,11,8,9,10,3,5,6,4,1,2/CRV:2.3,4.3,5.3,7.2,8.2,11.1/rA:19OO1NNN2N2CCC3C3C3HHHHHHHH/rB:;;;;s4;;s3s7;s4s5s7;s1s2s8;s5s6;s7;s7;s8;s3;s3;s4;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.1144290 0.7019259 0.5905255 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= 3403 NPrTT= 17646 LenC2= 3219 LenP2D= 11567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.01D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -563.873539297085 -563.818481321497 0.055057975588 -564.028141779104 -0.209660457607 -563.999894254092 0.028247525012 -564.070220383344 -0.070326129252 -564.082679757048 -0.012459373704 -564.083349576140 -0.000669819092 -564.083396669320 -0.000047093180 -564.083415534945 -0.000018865625 -564.083414202366 0.000001332579 -564.083414204410 -0.000000002044 -564.083414310445 -0.000000106035 -564.083414321755 -0.000000011309 -564.083414335246 -0.000000013492 -564.083414335769 -0.000000000523 -564.083414335826 -0.000000000057 -564.083414335833 -0.000000000007 -564.083414335836 -0.000000000003 -564.083414336 18 5.616604117112e+02 -2.542513871400e+03 8.051111285458e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33060136. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 1.40D+02 5.09D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.75D+01 1.99D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.53D-01 6.30D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 1.63D-04 1.82D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 4.99D-08 4.06D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.62D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 4.23D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.35D-15 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.546 6.401 84.705 3.475 -3.369 62.482 161.457 19.567 169.908 3.812 -23.456 121.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.100S 2017-06-20T04:19:03.000+02:00 -18.83636 -18.79516 -14.07195 -14.03015 -14.00878 -13.99583 -10.06017 -9.97646 -9.97546 -9.94138 -9.92888 -1.04295 -0.98751 -0.96219 -0.84323 -0.81803 -0.76933 -0.70488 -0.64578 -0.57860 -0.56156 -0.54951 -0.50260 -0.48326 -0.45814 -0.44728 -0.44111 -0.41094 -0.40460 -0.38749 -0.38023 -0.36234 -0.35602 -0.34149 -0.30369 -0.27176 -0.26657 -0.26060 -0.23397 -0.21873 -0.20973 -0.08355 -0.03808 0.00291 0.01499 0.05427 0.07482 0.09765 0.10564 0.11354 0.12147 0.13444 0.14437 0.15608 0.16718 0.17522 0.18570 0.19793 0.20807 0.21576 0.23321 0.26865 0.27613 0.29603 0.31315 0.31890 0.34923 0.35423 0.36183 0.36525 0.37061 0.39752 0.41032 0.43213 0.44075 0.46696 0.47678 0.48223 0.48694 0.50698 0.51729 0.53287 0.56518 0.57502 0.58931 0.61355 0.61937 0.63209 0.66640 0.69106 0.71486 0.74177 0.77610 0.79651 0.83288 0.85713 0.87420 0.89031 0.91025 0.92730 0.94726 0.98656 0.99636 1.05582 1.08358 1.12019 1.13690 1.20238 1.26777 1.34313 1.36572 1.42289 1.48506 1.57768 1.70183 22.34094 22.46325 22.48095 22.58682 22.64356 31.40298 31.44775 31.47683 31.52906 41.42932 41.51159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N C C C C C H H H H H H H H -0.408792 -0.273782 -0.552767 -0.430278 -0.117721 -0.017611 -0.482391 -0.193154 0.220526 0.199309 -0.331536 0.276815 0.224635 0.285438 0.279147 0.301905 0.372716 0.264010 0.383529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.025262 -0.273782 0.028286 -0.057562 -0.117721 -0.017611 0.019060 0.092284 0.220526 0.199309 -0.067526 0.00000 1.95521472e+00 -3.05055761e-01 2.05204057e-01 1.02546471e+02 6.40136517e+00 8.47053768e+01 3.47452294e+00 -3.36909379e+00 6.24816156e+01 -6.1835 -2.0528 0.0004 0.0007 0.0007 13.6527 42.2413 77.2658 89.0745 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 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 42.2255 77.2394 89.0721 136.3369 202.1686 258.3923 275.1394 297.2680 327.1214 368.1317 482.4295 556.0169 565.7823 614.3421 653.4381 680.4193 704.6799 777.0228 778.5429 805.2621 852.6387 927.3998 931.6890 985.8532 1002.2670 1055.2298 1067.2490 1103.4033 1129.5675 1165.8666 1203.7212 1229.1106 1253.4012 1279.1693 1319.8253 1336.3910 1349.9144 1365.0937 1396.3893 1449.2541 1517.7822 1629.9418 1638.1226 3003.4548 3047.7565 3105.4612 3255.9095 3471.3702 3510.8233 3557.0307 3606.0463 6.5743 9.0217 3.6379 8.0887 5.5935 3.9120 1.8086 2.3059 2.3870 3.0691 3.5208 3.0236 1.3451 1.4234 5.2255 4.0052 4.4346 3.7249 4.4819 1.1520 1.3394 7.7524 1.9216 3.2466 3.4701 2.2723 4.4525 2.5447 1.5141 2.5959 1.7961 3.2737 1.6542 1.4370 1.8013 1.6511 1.8235 1.5035 3.1844 1.0916 4.2708 4.2598 1.2363 1.0666 1.0845 1.0958 1.0989 1.0448 1.0641 1.0842 1.0992 0.0069 0.0317 0.0170 0.0886 0.1347 0.1539 0.0807 0.1201 0.1505 0.2451 0.4828 0.5508 0.2537 0.3165 1.3146 1.0925 1.2974 1.3250 1.6006 0.4401 0.5737 3.9285 0.9828 1.8591 2.0538 1.4907 2.9880 1.8254 1.1382 2.0790 1.5333 2.9139 1.5311 1.3853 1.8487 1.7373 1.9578 1.6508 3.6585 1.3508 5.7967 6.6679 1.9547 5.6687 5.9353 6.2261 6.8633 7.4179 7.7279 8.0823 8.4216 1.5633 1.6722 1.1075 3.1800 1.8655 2.8514 20.9362 22.0771 4.1190 15.6976 55.8559 34.6822 258.4152 127.6102 10.0107 4.8328 21.4433 3.0903 3.7863 155.4604 41.2707 9.0037 3.3759 37.9504 30.8910 227.9680 29.2955 18.6730 6.5880 24.4137 3.0575 11.5231 23.5935 33.4803 11.4584 5.9244 4.4082 10.0088 10.7880 17.6655 73.1062 165.6853 79.5041 13.8923 10.4805 2.4643 2.6513 7.8770 34.9381 124.1039 8.2390 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.35 0.04 0.26 -0.09 -0.09 -0.10 -0.05 0.04 -0.18 -0.02 -0.05 -0.15 -0.09 0.09 0.18 -0.07 0.03 -0.05 0.00 -0.06 -0.05 -0.01 -0.06 -0.06 -0.03 -0.02 -0.01 0.08 -0.04 0.02 -0.12 0.11 0.15 0.01 -0.06 -0.05 0.02 -0.05 -0.05 -0.07 -0.16 -0.07 -0.03 0.17 -0.18 -0.05 -0.02 -0.18 0.02 -0.11 -0.27 -0.17 0.19 0.27 0.37 0.06 0.30 -0.23 -0.14 -0.03 0.16 0.12 0.30 -0.01 0.00 -0.13 0.14 -0.09 -0.31 -0.11 0.12 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