Gaussian 09 GINC-KIMIK2156 CBGUSER 000000615 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.0224609999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17794.inp" -scrdir="/scratch/" chk=000000615.chk nprocshared=12 mem=21GB #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 000000615 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 31 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 5 5 6 7 8 10 10 10 11 11 12 13 13 14 14 4 7 8 9 10 21 11 22 14 13 23 12 24 25 11 12 15 13 16 14 17 18 19 20 1.6209 1.6171 1.6172 1.5006 1.4202 0.9727 1.4301 0.9726 1.413 1.4244 0.9724 1.2314 0.981 0.9809 1.5327 1.5269 1.0953 1.5276 1.095 1.5168 1.0943 1.0947 1.0934 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 8 10 11 1 13 1 1 2 2 2 11 11 12 3 3 3 10 10 13 6 6 10 5 5 5 11 11 17 4 4 4 12 12 19 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 8 9 9 21 22 14 23 24 25 11 12 15 12 15 15 10 13 16 13 16 16 10 14 14 11 17 18 17 18 18 12 19 20 19 20 20 103.6873 103.0324 114.9114 103.2905 115.3185 114.9792 107.7866 107.4507 118.6159 107.0135 118.937 118.9345 109.5732 108.8376 107.3194 112.5605 110.6379 107.7507 109.8666 107.3033 106.9194 111.7985 111.1913 109.5692 121.7039 121.561 116.724 108.8982 108.6382 107.134 111.0608 111.4913 109.496 110.5205 109.8615 108.7909 108.2918 109.0509 110.3182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 4 8 9 4 7 9 21 21 21 22 22 22 1 1 1 23 23 23 2 2 2 12 12 12 15 15 15 2 2 11 11 15 15 3 3 3 10 10 10 16 16 16 6 6 6 10 10 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 14 14 14 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 25 25 25 11 12 15 10 13 16 12 19 20 11 17 18 3 13 16 3 13 16 3 13 16 6 14 6 14 6 14 5 17 18 5 17 18 5 17 18 4 19 20 4 19 20 53.2517 -54.1599 -179.9923 175.1045 -77.6775 48.6052 -173.8505 78.4372 -48.0617 -55.3876 68.0848 -175.5677 -179.8303 -58.0864 59.395 -179.9965 60.5627 -60.2938 179.7539 58.6682 -59.5317 62.8979 -56.1223 -178.9395 -58.3541 -177.3744 59.8085 -178.968 62.0117 -60.8054 -2.3241 176.4796 119.3467 -61.8496 -118.3948 60.4089 60.6993 -179.7095 -57.2995 -178.7737 -59.1825 63.2275 -55.0383 64.5529 -173.0371 -1.51 118.8743 -121.056 179.6845 -59.9312 60.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5327 LenP2D= 17441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00229 0.00266 0.00344 0.00414 0.00453 0.00562 0.01053 0.01548 0.01633 0.02731 0.04444 0.05090 0.05237 0.05895 0.05998 0.06197 0.06472 0.07421 0.07682 0.08159 0.08282 0.10235 0.10970 0.11483 0.12208 0.12669 0.13297 0.13369 0.15322 0.16119 0.16212 0.17069 0.17502 0.18018 0.18580 0.18999 0.20351 0.21273 0.22938 0.24312 0.25713 0.26331 0.28715 0.29750 0.30857 0.31858 0.33575 0.34173 0.34258 0.34324 0.34377 0.34634 0.35123 0.37434 0.37667 0.39819 0.42844 0.42998 0.45820 0.46610 0.51436 0.52773 0.52940 0.53441 0.55683 0.68512 0.88101 1.86743 RFO step: Lambda=-3.11092460D-08. 1 2 3 0.00094776 0.00000184 0.00000000 0.00000164 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.29936 3.20361 3.27742 2.97503 2.73404 1.88577 2.76694 1.88124 2.76177 2.79332 1.86696 2.39214 1.92493 1.86895 2.92805 2.90290 2.10200 2.90008 2.10290 2.87802 2.09424 2.08822 2.08526 2.09812 1.82079 1.69811 2.00477 1.85101 2.01608 2.03513 1.88065 1.85763 2.13745 1.92374 1.95618 2.01887 1.95616 1.93109 1.89128 1.91597 1.89129 1.87568 1.86906 1.92407 1.91463 1.95585 1.90318 1.89673 2.05844 2.14299 2.08165 1.81079 1.94043 1.95010 1.93119 1.91044 1.91852 1.97097 1.83547 1.95386 1.93508 1.86768 1.90084 1.33908 -0.55792 -2.71941 -0.42646 1.35575 -2.64417 -2.90262 1.50887 -0.76349 -2.06005 0.08477 2.13698 -2.79373 -0.66175 1.42633 -1.43183 2.73903 0.67755 -2.90228 1.30472 -0.84586 1.42114 -0.69084 -2.79148 -0.73221 -2.84419 1.33836 -2.77590 1.39531 -0.70533 0.05056 -3.07560 2.21856 -0.90760 -2.01119 1.14584 0.90625 2.98878 -1.17750 2.98616 -1.21450 0.90240 -1.19264 0.88989 3.00679 0.52183 2.57657 -1.63590 -2.63598 -0.58124 1.48948 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00005 0.00001 -0.00009 -0.00007 0.00000 -0.00010 -0.00002 -0.00010 -0.00005 0.00000 0.00005 0.00015 0.00002 0.00008 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00005 -0.00049 0.00007 0.00045 -0.00016 0.00006 0.00000 0.00006 0.00011 0.00000 -0.00002 0.00024 0.00004 -0.00001 -0.00002 -0.00002 -0.00007 0.00009 0.00005 0.00002 0.00003 -0.00007 -0.00005 0.00002 -0.00006 0.00007 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00009 -0.00042 -0.00021 -0.00058 -0.00095 -0.00060 -0.00397 -0.00396 -0.00419 0.00057 0.00056 0.00065 -0.00023 -0.00027 -0.00022 0.00048 0.00054 0.00051 0.00066 0.00063 0.00066 -0.00042 -0.00043 -0.00038 -0.00041 -0.00042 -0.00037 -0.00047 -0.00048 -0.00043 -0.00033 -0.00014 -0.00031 -0.00012 -0.00036 -0.00017 0.00010 0.00012 0.00008 0.00013 0.00015 0.00011 0.00004 0.00006 0.00002 -0.00015 -0.00016 -0.00017 -0.00034 -0.00036 -0.00037 0.00000 0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00009 -0.00015 -0.00002 0.00002 0.00000 -0.00006 0.00006 0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00006 0.00000 0.00010 -0.00004 0.00003 0.00008 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00007 -0.00004 0.00005 -0.00003 -0.00001 -0.00003 0.00012 -0.00004 -0.00008 -0.00006 -0.00003 0.00009 -0.00008 0.00006 -0.00002 -0.00040 -0.00041 -0.00053 -0.00060 -0.00061 -0.00046 0.00086 0.00078 0.00088 -0.00005 -0.00009 -0.00003 0.00035 0.00038 0.00035 0.00074 0.00075 0.00078 -0.00019 -0.00019 -0.00014 -0.00015 -0.00015 -0.00010 -0.00024 -0.00024 -0.00018 -0.00045 -0.00043 -0.00049 -0.00046 -0.00046 -0.00044 0.00010 0.00008 0.00001 0.00006 0.00004 -0.00003 -0.00001 -0.00003 -0.00010 -0.00013 -0.00015 -0.00009 -0.00016 -0.00017 -0.00012 0.00006 0.00009 0.00003 -0.00012 -0.00006 -0.00001 -0.00013 -0.00003 -0.00013 -0.00004 0.00000 0.00003 0.00015 0.00000 0.00005 -0.00004 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00008 -0.00046 0.00016 0.00030 -0.00018 0.00008 0.00000 0.00000 0.00016 0.00003 -0.00004 0.00027 0.00004 -0.00001 -0.00005 -0.00008 -0.00007 0.00019 0.00001 0.00005 0.00011 -0.00009 -0.00008 0.00001 -0.00005 0.00010 -0.00006 0.00010 -0.00004 0.00006 -0.00002 -0.00004 -0.00006 0.00016 -0.00004 -0.00008 -0.00012 -0.00003 0.00011 -0.00017 -0.00036 -0.00024 -0.00098 -0.00136 -0.00113 -0.00457 -0.00457 -0.00465 0.00143 0.00134 0.00154 -0.00028 -0.00035 -0.00025 0.00084 0.00092 0.00086 0.00139 0.00138 0.00144 -0.00061 -0.00062 -0.00052 -0.00056 -0.00058 -0.00047 -0.00070 -0.00072 -0.00061 -0.00078 -0.00057 -0.00080 -0.00059 -0.00082 -0.00061 0.00020 0.00019 0.00009 0.00019 0.00019 0.00008 0.00003 0.00003 -0.00008 -0.00028 -0.00031 -0.00027 -0.00050 -0.00053 -0.00049 3.29942 3.20370 3.27746 2.97490 2.73398 1.88576 2.76681 1.88121 2.76164 2.79328 1.86696 2.39217 1.92508 1.86895 2.92810 2.90285 2.10198 2.90010 2.10293 2.87805 2.09424 2.08825 2.08527 2.09811 1.82088 1.69765 2.00493 1.85131 2.01590 2.03521 1.88065 1.85763 2.13761 1.92378 1.95614 2.01914 1.95619 1.93108 1.89122 1.91589 1.89122 1.87587 1.86908 1.92412 1.91474 1.95576 1.90310 1.89674 2.05839 2.14309 2.08159 1.81089 1.94039 1.95016 1.93116 1.91040 1.91846 1.97113 1.83543 1.95379 1.93496 1.86765 1.90094 1.33891 -0.55828 -2.71965 -0.42744 1.35439 -2.64530 -2.90719 1.50430 -0.76814 -2.05861 0.08612 2.13852 -2.79401 -0.66210 1.42608 -1.43099 2.73995 0.67841 -2.90089 1.30609 -0.84442 1.42053 -0.69147 -2.79200 -0.73277 -2.84477 1.33788 -2.77660 1.39459 -0.70595 0.04978 -3.07617 2.21776 -0.90819 -2.01201 1.14522 0.90645 2.98897 -1.17742 2.98635 -1.21431 0.90248 -1.19260 0.88992 3.00671 0.52154 2.57626 -1.63616 -2.63649 -0.58177 1.48899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.004895 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.463425e-08 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 1 1 1 1 2 2 3 3 4 5 5 6 7 8 10 10 10 11 11 12 13 13 14 14 4 7 8 9 10 21 11 22 14 13 23 12 24 25 11 12 15 13 16 14 17 18 19 20 1.7459 1.6953 1.7343 1.5743 1.4468 0.9979 1.4642 0.9955 1.4615 1.4782 0.988 1.2659 1.0186 0.989 1.5495 1.5361 1.1123 1.5347 1.1128 1.523 1.1082 1.105 1.1035 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 4 7 7 8 10 11 1 13 1 1 2 2 2 11 11 12 3 3 3 10 10 13 6 6 10 5 5 5 11 11 17 4 4 4 12 12 19 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 8 9 9 21 22 14 23 24 25 11 12 15 12 15 15 10 13 16 13 16 16 10 14 14 11 17 18 17 18 18 12 19 20 19 20 20 104.3238 97.2947 114.8651 106.0551 115.5129 116.6044 107.7533 106.4343 122.4669 110.2224 112.0811 115.673 112.0796 110.6434 108.3621 109.7771 108.363 107.4683 107.0895 110.2413 109.7004 112.0619 109.0444 108.6746 117.9396 122.7841 119.27 103.7504 111.1785 111.7327 110.6488 109.46 109.9229 112.9283 105.1647 111.9481 110.8722 107.0104 108.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 8 9 4 8 9 4 7 9 21 21 21 22 22 22 1 1 1 23 23 23 2 2 2 12 12 12 15 15 15 2 2 11 11 15 15 3 3 3 10 10 10 16 16 16 6 6 6 10 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 14 14 14 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 24 24 24 25 25 25 11 12 15 10 13 16 12 19 20 11 17 18 3 13 16 3 13 16 3 13 16 6 14 6 14 6 14 5 17 18 5 17 18 5 17 18 4 19 20 4 19 76.7236 -31.9666 -155.8107 -24.4345 77.679 -151.4998 -166.3076 86.452 -43.7445 -118.032 4.8571 122.4401 -160.069 -37.9154 81.7227 -82.0378 156.9346 38.8206 -166.2886 74.7547 -48.4641 81.4253 -39.5824 -159.9401 -41.9524 -162.9601 76.6821 -159.0472 79.9451 -40.4127 2.8971 -176.2187 127.114 -52.0018 -115.2325 65.6516 51.9246 171.2444 -67.466 171.0944 -69.5857 51.7039 -68.333 50.9868 172.2764 29.8984 147.6264 -93.73 -151.0307 -33.3027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.0224609999999 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0.03447 0.01723 0.23898 1.17437 0.81407 0.74686 0.53604 0.91952 0.93156 0.72901 0.11797 0.15830 -0.01382 1.17459 0.81378 0.79264 0.33455 0.92139 0.82934 0.72436 0.07738 0.06893 0.11048 1.17433 0.81417 0.74678 0.59114 0.90869 0.78729 0.92655 0.14600 0.07039 0.20906 1.17423 0.81414 0.74409 0.62940 0.76129 0.95416 0.94657 0.01456 0.16080 0.14717 0.51634 0.22393 0.52226 0.26060 0.52239 0.28358 0.51725 0.24677 0.51276 0.23376 0.51497 0.20950 0.48597 0.14707 0.48537 0.13417 0.49406 0.14045 0.46461 0.12316 0.46482 0.12346 -2.8539 -7.8950 4.5653 9.5560 -75.2618 -92.6637 -87.4894 -11.9807 9.5322 -1.0033 9.8765 -7.5254 -2.3511 -11.9807 9.5322 -1.0033 -182.6941 -18.2188 1.2568 18.9023 -111.4240 67.5839 -20.5006 -1.7623 -4.6147 8.4034 -3996.3673 -802.3871 -327.7683 -111.5250 228.3406 -49.8173 3.7418 30.6456 1.5410 -699.4617 -738.0598 -175.0795 -84.8042 17.4971 -2.1014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0224609999999 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872786 0.000000 5.169388 3.092750 0.000000 1.745947 4.908398 4.468489 0.000000 7.716685 4.168523 2.690797 6.727341 0.000000 3.385260 2.650548 3.415390 2.859493 5.712901 0.000000 1.695277 5.331583 5.250480 2.717874 7.870921 2.688342 0.000000 1.734336 5.943959 4.356251 2.612512 6.899485 3.805559 2.740104 0.000000 1.574315 7.350556 6.678499 2.799704 9.168283 4.843857 2.766135 2.816359 0.000000 5.054311 1.446792 2.424479 3.853345 3.780016 2.405072 4.923011 5.061398 6.495628 0.000000 5.624659 2.485828 1.464201 4.501624 2.370343 3.519322 5.753580 5.160355 7.080870 1.549458 0.000000 3.537965 2.453575 2.699388 2.487889 4.851029 1.265866 3.437341 3.724702 4.996608 1.536146 2.524143 0.000000 7.127926 2.829938 2.460467 6.008069 1.478159 4.709011 7.123516 6.621766 8.602543 2.557793 1.534658 3.878587 0.000000 2.814911 3.869935 3.125437 1.461466 5.270205 2.451468 3.462669 2.906385 4.118935 2.639493 3.061726 1.522981 4.580450 0.000000 5.466200 2.084330 3.355961 4.015846 4.247792 3.074935 5.471939 5.680630 6.771435 1.112332 2.173486 2.150085 2.957231 2.926597 0.000000 5.625598 3.404015 2.116780 4.338219 2.661424 4.086429 6.063009 5.147953 6.957849 2.182754 1.112809 2.900315 2.164985 2.902025 2.377202 0.000000 7.681450 3.206013 3.419590 6.377354 2.144003 5.254206 7.738728 7.330916 9.091451 2.895855 2.186968 4.346412 1.108224 4.987091 2.872748 2.452937 0.000000 7.385224 2.414496 2.771436 6.400967 2.148420 4.613434 7.125095 6.938164 8.912862 2.732657 2.169386 4.051042 1.105040 5.044026 3.291299 3.078548 1.812146 0.000000 3.662392 4.155474 3.532996 2.048724 5.186441 3.288966 4.455356 3.799117 4.746596 2.768240 3.067991 2.175922 4.489688 1.103470 2.669160 2.571118 4.674358 5.127983 0.000000 2.963701 4.269779 2.621872 2.140461 4.898251 2.970529 3.734159 2.377349 4.301538 3.073397 2.987398 2.131089 4.503101 1.110279 3.586180 2.808330 5.078948 5.012940 1.801240 0.000000 5.415218 0.997906 3.341189 4.697754 4.877803 2.052324 4.637301 5.576910 6.892829 1.992357 3.113307 2.345916 3.660783 3.863380 2.740502 4.039192 4.161142 3.175147 4.377368 4.265234 0.000000 5.998982 3.801892 0.995508 5.356208 2.121783 4.389365 6.134686 4.995079 7.476602 3.257191 1.989897 3.689621 2.449385 4.006597 4.112111 2.493960 3.471832 2.808555 4.314275 3.371885 4.128632 0.000000 8.635621 4.685036 3.529056 7.672911 0.987953 6.472703 8.699957 7.803756 10.108802 4.534011 3.246291 5.693683 2.042202 6.218454 4.979105 3.608785 2.520323 2.370400 6.143033 5.859216 5.408433 2.888494 0.000000 2.282517 4.341846 4.580057 2.673203 7.129734 1.714588 1.018629 3.088691 3.586629 4.047386 4.986578 2.640062 6.285799 3.053476 4.640913 5.409855 6.888637 6.219812 4.052730 3.429683 3.625060 5.504665 7.925171 0.000000 2.339291 6.777336 5.046431 3.532591 7.572267 4.617150 3.192893 0.989007 3.031090 5.968873 5.992137 4.651010 7.406132 3.892387 6.638107 6.003874 8.173525 7.688261 4.767562 3.291853 6.354883 5.581924 8.445301 3.707478 0.000000 1.3474191 0.2663595 0.2459598 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= 166 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5397 LenP2D= 17690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.98D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.52131236044 -1138.68000982928 -0.158697468843 -1138.80713042055 -0.127120591263 -1137.70942917470 1.097701245843 -1139.00441087135 -1.294981696646 -1139.05907738465 -0.054666513303 -1139.08284997443 -0.023772589776 -1139.08548170722 -0.002631732788 -1139.08562935597 -0.000147648752 -1139.08563393657 -0.000004580598 -1139.08579410400 -0.000160167436 -1139.08579361501 0.000000488989 -1139.08579435062 -0.000000735608 -1139.08579435355 -0.000000002931 -1139.08579438336 -0.000000029812 -1139.08579438394 -0.000000000573 -1139.08579438400 -0.000000000058 -1139.08579438401 -0.000000000011 -1139.08579438 18 1.136142815262e+03 -4.919154029291e+03 1.528653240341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248760. IVT= 108360 IEndB= 108360 NGot= 2818572288 MDV= 2712823549 LenX= 2712823549 LenY= 2712794208 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12279812e+00 -3.10613076e+00 1.79612047e+00 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 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002038594 0.014622275 -0.008360306 -0.016102956 0.013703111 0.018305235 0.012815407 0.023448019 -0.019657432 -0.009750802 0.024981918 -0.011099536 0.008058648 -0.027228852 -0.017909902 0.001490530 0.020419222 -0.013534142 -0.024381156 -0.053214439 -0.019135656 -0.002684028 -0.006002365 0.061758700 0.069116469 0.028467095 -0.035489220 -0.000301798 -0.004328763 -0.007566442 -0.009557074 -0.013707862 0.012190011 0.012084299 -0.010332671 0.000037875 0.001918532 0.014488114 0.016655464 -0.025410989 -0.002725428 0.006750842 -0.002883696 -0.002320263 0.006993597 0.004888469 -0.008302398 0.012132430 0.003233008 0.005442612 0.012492546 0.002519567 0.014739867 0.000665419 -0.000873576 -0.004755958 0.010801378 -0.005089203 -0.010826367 -0.000206266 -0.000611340 0.004400994 -0.017714730 -0.008869852 -0.011545609 -0.008108790 -0.013431000 -0.008383034 -0.000168477 -0.000406752 -0.003366287 -0.004790806 0.002190698 0.002327069 0.004958207 0.069116469 0.017558550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.14502902332 -1139.14507353170 -0.000044508382 -1139.14507280711 0.000000724588 -1139.14503516613 0.000037640985 -1139.14503458642 0.000000579707 -1139.14503538184 -0.000000795421 -1139.14503537259 0.000000009254 -1139.14503539122 -0.000000018630 -1139.14503539190 -0.000000000682 -1139.14503539199 -0.000000000089 -1139.14503539202 -0.000000000036 -1139.14503539 11 1.134674849394e+03 -4.931031918521e+03 1.535476565161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248760. IVT= 108360 IEndB= 108360 NGot= 2818572288 MDV= 2712823549 LenX= 2712823549 LenY= 2712794208 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -76.532020 -18.827504 -18.812027 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0.601655 0.618999 0.626204 0.632364 0.642104 0.660859 0.664006 0.714735 0.720884 0.729753 0.742751 0.763276 0.776176 0.800331 0.812649 0.817354 0.832384 0.843839 0.869053 0.881805 0.891421 0.917871 0.929238 0.936069 0.942964 0.960353 0.982051 1.004666 1.018568 1.038272 1.063093 1.092506 1.121072 1.149196 1.197345 1.202677 1.254979 1.311693 1.381543 1.518752 1.541632 1.595909 1.617716 1.687667 1.720104 1.748254 4.563792 4.597305 4.690428 6.107467 22.339676 22.481840 22.547510 22.567175 22.586489 41.384157 41.431723 41.439776 41.457410 41.474705 41.490896 41.510475 41.543524 166.446436 106.133822 29.117053 29.117712 29.118119 29.119353 29.116615 29.117922 29.118314 29.118659 15.955490 15.957457 15.956949 15.959011 15.958651 15.610536 14.678397 14.678210 14.674487 2.521856 2.518128 2.418980 2.602108 2.716356 2.673785 2.751368 2.867369 1.748319 1.771088 1.802556 2.238206 1.767437 1.825148 1.865603 1.401757 1.560102 1.729211 1.766293 1.568512 1.652358 1.628950 1.494839 1.911401 2.227454 1.608494 1.966980 2.253856 2.350113 2.170832 2.239280 2.249775 2.238641 2.374988 2.262718 2.370887 2.255524 2.177967 2.376382 2.325342 2.366567 2.213137 2.090325 3.331488 2.644277 1.728668 2.203286 2.066227 1.641690 2.259599 2.249644 1.724571 1.948689 1.793533 1.701915 1.679062 1.625833 1.896937 1.903273 1.889964 1.826261 1.679620 1.395903 1.766515 1.963231 1.928917 1.950154 2.024328 1.304248 1.859076 2.035809 2.354115 2.181013 2.052291 2.386391 2.159867 2.672740 1.838054 2.409537 2.265007 2.448928 1.986565 2.916531 1.900794 2.450131 2.137012 2.422255 2.501482 2.683579 2.488393 2.579582 2.410869 2.468389 2.541139 2.399100 2.633745 2.674668 2.729337 2.657012 2.708778 2.717908 2.753857 2.737100 2.821302 3.086092 2.994170 2.961503 2.795611 2.790393 2.761154 2.925666 3.048844 2.786465 3.025019 2.951264 2.745255 2.829110 2.949229 2.943891 2.806169 2.949812 2.701239 3.039171 3.081051 3.099176 3.132684 4.648631 4.904228 4.750550 4.812141 4.917194 4.839785 4.937295 5.272992 11.456687 11.462290 11.518719 25.384214 57.417384 57.410918 57.391460 57.391587 57.372029 105.856523 105.851087 105.852260 105.848295 105.849405 105.848089 105.847566 105.844388 431.301247 1.134674849394D+03 PT9757.100S 2017-04-13T04:33:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O O O O O O C C C C C H H H H H H H H H H H 1.409619 -0.413721 -0.452706 -0.483095 -0.459296 -0.125041 -0.694025 -0.697224 -0.582240 -0.192890 -0.113885 0.152557 -0.374394 -0.346415 0.259722 0.217143 0.194024 0.235981 0.253488 0.275526 0.366966 0.380461 0.365490 0.412231 0.411723 0.00000 -18.78783 -18.78451 -18.77985 -18.75711 -10.04752 -10.00001 -9.99524 -9.98866 -9.97319 -6.50038 -4.71698 -4.71671 -4.71606 -1.02712 -0.99693 -0.97256 -0.95721 -0.94876 -0.94063 -0.93812 -0.89223 -0.75094 -0.70726 -0.66044 -0.59737 -0.57410 -0.54232 -0.51555 -0.50902 -0.50039 -0.48807 -0.48061 -0.45808 -0.44210 -0.43577 -0.42078 -0.40226 -0.38799 -0.38543 -0.36838 -0.35768 -0.34817 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41.54352 166.44644 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 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 -76.53202 -18.82750 -18.81203 -18.80633 -18.79745 -18.78783 -18.78451 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74226 1.22732 0.95368 1.02845 1.04570 0.21593 1.83160 1.82803 1.82880 0.16423 0.16632 0.16581 0.58504 0.53020 0.54356 0.17668 0.29648 0.28494 1.13231 0.85949 0.94253 0.91488 1.15167 1.31810 0.97981 0.42598 0.51126 0.22493 1.13232 0.85951 0.94032 0.92521 1.17708 1.00802 1.26065 0.44604 0.25779 0.47739 1.13243 0.85938 0.93896 0.94512 0.95447 1.22436 1.22490 0.25974 0.48503 0.48507 1.13233 0.85956 0.94046 0.91547 1.08809 1.04071 1.31216 0.34401 0.34093 0.51061 1.13249 0.85924 0.96622 0.88571 1.26323 1.02713 1.09324 0.42919 0.38145 0.25628 1.13237 0.85943 0.93913 0.95593 1.13346 1.24567 1.05755 0.41183 0.52541 0.40913 1.13235 0.85955 0.93405 0.94903 1.15710 0.99400 1.29067 0.49313 0.32643 0.56310 1.13277 0.85898 0.97466 0.99985 0.95229 1.18973 1.16217 0.34367 0.49504 0.46934 1.17439 0.81401 0.74102 0.59246 0.85482 0.91284 0.80767 0.06099 0.14784 0.07793 1.17445 0.81408 0.74674 0.54240 0.86587 0.78332 0.89840 0.04039 0.02976 0.10460 1.17474 0.81373 0.80758 0.33243 0.92706 0.64493 0.84490 0.02130 0.11877 0.02446 1.17440 0.81419 0.74299 0.63240 0.88234 0.73075 0.97482 0.12432 0.05675 0.24839 1.17433 0.81414 0.74194 0.66368 0.71292 0.97243 0.93333 0.03152 0.18248 0.15750 0.50675 0.24411 0.51471 0.27484 0.51339 0.28379 0.50784 0.23080 0.50755 0.23738 0.49245 0.19112 0.46767 0.15131 0.46991 0.15207 0.48377 0.14756 0.43891 0.13566 0.46563 0.12713 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 P O O O O O O O O C C C C C H H H H H H H H H H H 1.384970 -0.460958 -0.484325 -0.509468 -0.484319 -0.294183 -0.669940 -0.699409 -0.578504 -0.183967 -0.000022 0.290105 -0.381359 -0.384264 0.249141 0.210451 0.202822 0.261359 0.255066 0.316431 0.381019 0.378022 0.368667 0.425431 0.407234 0.00000 -3.25375890e+00 -9.73530238e-01 2.48364254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2702 -2.4745 0.6313 8.6555 -100.5043 -85.3143 -92.0486 -5.4686 -6.3632 3.9828 -7.8818 7.3081 0.5738 -5.4686 -6.3632 3.9828 -345.1956 23.6345 -37.6447 -14.0789 -67.7801 -39.3772 -46.8556 21.8493 -18.8362 -9.8531 -4426.9985 -553.5811 -416.9510 -79.3931 -144.7431 -147.5954 102.7234 -12.9199 71.0679 -670.8463 -884.7850 -184.9429 93.9154 -6.9378 -63.8226 0 -1139.1450354 6.752E-9 1.539E-5 -5.8599591,5.43337,0.4265891,-4.0657941,-4.7308907,2.9611502 C01 [X(C5H11O8P1)] -3.2537589 -0.9735302 0.2483643 @ 0.000011766 0.000020366 0.000022048 0.000012984 0.000012935 0.000009456 -0.000012604 0.000011400 -0.000003766 -0.000020567 -0.000065236 0.000001839 -0.000018338 0.000014191 0.000012223 0.000002193 0.000011533 -0.000001481 0.000037186 0.000024022 0.000009933 0.000007081 0.000001496 0.000009982 -0.000017388 -0.000018514 -0.000024431 0.000018782 0.000002243 0.000011977 0.000014618 -0.000020081 -0.000021114 -0.000011022 0.000000873 -0.000007924 0.000004756 -0.000011336 -0.000005476 0.000026764 0.000011364 0.000018264 -0.000003955 -0.000003635 0.000012594 0.000001932 -0.000001818 0.000004612 0.000002786 -0.000001534 0.000005562 -0.000006884 0.000014525 -0.000000296 -0.000001832 -0.000000428 -0.000000589 0.000003373 -0.000003177 -0.000009349 -0.000002430 0.000004875 0.000011561 0.000000562 0.000010685 -0.000008548 0.000002106 -0.000003924 -0.000021966 -0.000043793 0.000001025 -0.000011129 -0.000008076 -0.000011851 -0.000013980 219.0224609999999 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000000615 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C5H11O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0224609999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25759.inp" -scrdir="/scratch/" chk=000000615-Freq.chk nprocshared=12 mem=21GB #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 000000615 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 31 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000059 0.033640 0.010374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.015955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.7354353273 170 392 170 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 219.0224609999999 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872786 0.000000 5.169388 3.092750 0.000000 1.745948 4.908398 4.468489 0.000000 7.716685 4.168522 2.690797 6.727340 0.000000 3.385260 2.650548 3.415390 2.859492 5.712902 0.000000 1.695277 5.331583 5.250479 2.717874 7.870920 2.688341 0.000000 1.734336 5.943959 4.356251 2.612512 6.899485 3.805558 2.740103 0.000000 1.574316 7.350557 6.678499 2.799704 9.168284 4.843857 2.766135 2.816360 0.000000 5.054312 1.446792 2.424479 3.853345 3.780016 2.405073 4.923011 5.061399 6.495628 0.000000 5.624660 2.485828 1.464201 4.501624 2.370342 3.519323 5.753580 5.160355 7.080870 1.549458 0.000000 3.537965 2.453575 2.699388 2.487889 4.851029 1.265867 3.437341 3.724701 4.996609 1.536146 2.524143 0.000000 7.127926 2.829938 2.460468 6.008068 1.478160 4.709012 7.123515 6.621766 8.602543 2.557792 1.534657 3.878587 0.000000 2.814912 3.869935 3.125437 1.461466 5.270205 2.451469 3.462669 2.906385 4.118935 2.639493 3.061726 1.522981 4.580450 0.000000 5.466200 2.084330 3.355961 4.015845 4.247793 3.074935 5.471938 5.680630 6.771435 1.112332 2.173486 2.150084 2.957231 2.926596 0.000000 5.625599 3.404015 2.116780 4.338219 2.661424 4.086430 6.063009 5.147953 6.957849 2.182754 1.112809 2.900315 2.164985 2.902025 2.377202 0.000000 7.681450 3.206013 3.419590 6.377354 2.144003 5.254207 7.738728 7.330916 9.091451 2.895855 2.186968 4.346412 1.108223 4.987091 2.872748 2.452937 0.000000 7.385223 2.414495 2.771437 6.400966 2.148420 4.613434 7.125094 6.938164 8.912862 2.732657 2.169385 4.051041 1.105041 5.044025 3.291299 3.078548 1.812146 0.000000 3.662392 4.155474 3.532997 2.048723 5.186441 3.288967 4.455356 3.799117 4.746596 2.768240 3.067992 2.175922 4.489688 1.103470 2.669161 2.571118 4.674358 5.127983 0.000000 2.963701 4.269779 2.621872 2.140461 4.898251 2.970529 3.734159 2.377349 4.301538 3.073398 2.987399 2.131089 4.503101 1.110280 3.586181 2.808330 5.078948 5.012940 1.801241 0.000000 5.415218 0.997907 3.341189 4.697754 4.877803 2.052324 4.637300 5.576909 6.892829 1.992358 3.113307 2.345916 3.660783 3.863380 2.740502 4.039193 4.161143 3.175147 4.377368 4.265235 0.000000 5.998982 3.801892 0.995509 5.356208 2.121783 4.389366 6.134686 4.995078 7.476602 3.257192 1.989897 3.689621 2.449386 4.006597 4.112112 2.493961 3.471832 2.808556 4.314276 3.371885 4.128633 0.000000 8.635621 4.685036 3.529056 7.672911 0.987952 6.472703 8.699956 7.803755 10.108802 4.534011 3.246291 5.693683 2.042203 6.218453 4.979106 3.608785 2.520323 2.370401 6.143034 5.859215 5.408434 2.888494 0.000000 2.282517 4.341846 4.580056 2.673203 7.129734 1.714588 1.018628 3.088691 3.586630 4.047386 4.986578 2.640062 6.285799 3.053476 4.640913 5.409855 6.888636 6.219811 4.052730 3.429683 3.625059 5.504665 7.925171 0.000000 2.339291 6.777337 5.046431 3.532591 7.572268 4.617150 3.192893 0.989007 3.031090 5.968873 5.992138 4.651011 7.406133 3.892387 6.638107 6.003875 8.173525 7.688261 4.767563 3.291853 6.354883 5.581925 8.445301 3.707479 0.000000 C5H11O8P 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 0 219.0224609999999 AuxInfo=1/0/N:13,14,11,12,10,5,3,6,2,7,8,9,4,1/E:(10,11)/CRV:4.3,8.1,12.1,14.4/rA:25P4OOOOO1OOO1CCC3CCHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;s2;s3s10;s6s10;s5s11;s4s12;s10;s11;s13;s13;s14;s14;s2;s3;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3474191 0.2663595 0.2459598 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= 6105 NPrTT= 30707 LenC2= 5397 LenP2D= 17690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.98D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.60026821902 -1138.62896908518 -0.028700866163 -1136.94551438573 1.683454699451 -1138.83226537020 -1.886750984475 -1139.09053003435 -0.258264664145 -1139.10964471396 -0.019114679609 -1139.14307823256 -0.033433518603 -1139.14495023734 -0.001872004774 -1139.14505193771 -0.000101700378 -1139.14507680927 -0.000024871559 -1139.14507914873 -0.000002339460 -1139.14503163384 0.000047514890 -1139.14499645864 0.000035175204 -1139.14503331019 -0.000036851556 -1139.14503538602 -0.000002075829 -1139.14503540667 -0.000000020646 -1139.14503542217 -0.000000015501 -1139.14503542390 -0.000000001728 -1139.14503542405 -0.000000000155 -1139.14503542407 -0.000000000018 -1139.14503542408 -0.000000000015 -1139.14503542 21 1.134674864635e+03 -4.931032065799e+03 1.535476730413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108249040. IVT= 108640 IEndB= 108640 NGot= 2818572288 MDV= 2712823269 LenX= 2712823269 LenY= 2712793928 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.46D-15 1.28D-09 XBig12= 1.61D+02 3.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.46D-15 1.28D-09 XBig12= 7.84D+01 2.29D+00. 75 vectors produced by pass 2 Test12= 8.46D-15 1.28D-09 XBig12= 1.71D-01 7.49D-02. 75 vectors produced by pass 3 Test12= 8.46D-15 1.28D-09 XBig12= 8.04D-05 8.18D-04. 58 vectors produced by pass 4 Test12= 8.46D-15 1.28D-09 XBig12= 2.24D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 8.46D-15 1.28D-09 XBig12= 1.85D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.46D-15 1.28D-09 XBig12= 3.92D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.963 -0.153 90.269 -3.135 -2.341 83.132 215.889 4.971 159.964 -4.294 -15.824 158.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.300S 2017-04-13T04:34:29.000+02:00 -76.53202 -18.82750 -18.81202 -18.80634 -18.79745 -18.78783 -18.78450 -18.77984 -18.75711 -10.04752 -10.00000 -9.99523 -9.98866 -9.97319 -6.50038 -4.71697 -4.71671 -4.71605 -1.02712 -0.99693 -0.97256 -0.95721 -0.94876 -0.94063 -0.93811 -0.89223 -0.75094 -0.70726 -0.66044 -0.59737 -0.57410 -0.54232 -0.51555 -0.50902 -0.50039 -0.48807 -0.48061 -0.45808 -0.44210 -0.43577 -0.42077 -0.40226 -0.38799 -0.38543 -0.36838 -0.35768 -0.34817 -0.32913 -0.31778 -0.31382 -0.31064 -0.29824 -0.29704 -0.27900 -0.26631 -0.25973 -0.25199 -0.24921 -0.24606 -0.24339 -0.12256 -0.06971 -0.00843 -0.00030 0.02486 0.02800 0.05105 0.06379 0.06839 0.07679 0.08703 0.09480 0.10435 0.11374 0.11826 0.12143 0.12755 0.14774 0.15402 0.15907 0.16364 0.18567 0.21217 0.23576 0.26016 0.26515 0.27697 0.28598 0.31923 0.33131 0.33357 0.35169 0.35426 0.38111 0.39064 0.39857 0.40256 0.41564 0.42927 0.44303 0.46986 0.48675 0.51302 0.52895 0.57540 0.59387 0.60164 0.61899 0.62620 0.63237 0.64211 0.66086 0.66401 0.71473 0.72087 0.72975 0.74277 0.76326 0.77618 0.80034 0.81265 0.81736 0.83238 0.84384 0.86906 0.88181 0.89143 0.91785 0.92923 0.93607 0.94298 0.96035 0.98206 1.00467 1.01858 1.03829 1.06311 1.09252 1.12108 1.14919 1.19734 1.20269 1.25499 1.31170 1.38154 1.51873 1.54165 1.59590 1.61771 1.68768 1.72011 1.74823 4.56377 4.59731 4.69043 6.10746 22.33968 22.48184 22.54752 22.56718 22.58650 41.38414 41.43173 41.43978 41.45741 41.47471 41.49091 41.51049 41.54352 166.44644 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 P O O O O O O O O C C C C C H H H H H H H H H H H 1.384762 -0.461016 -0.484378 -0.509429 -0.484331 -0.294170 -0.669932 -0.699337 -0.578497 -0.184024 0.000078 0.290115 -0.381300 -0.384074 0.249136 0.210448 0.202803 0.261343 0.255022 0.316386 0.381011 0.378029 0.368664 0.425444 0.407247 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 P O O O O O O O O C C C C C 1.384762 -0.080005 -0.106348 -0.509429 -0.115667 -0.294170 -0.244488 -0.292090 -0.578497 0.065112 0.210526 0.290115 0.082845 0.187334 0.00000 -3.32166189e+00 -7.42210736e-01 -1.07606199e-01 1.40962618e+02 -1.52679095e-01 9.02685920e+01 -3.13511934e+00 -2.34096610e+00 8.31318586e+01 -10.8693 -6.6362 -0.0019 -0.0017 -0.0013 5.6173 30.7524 32.4259 53.0916 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 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 30.5289 32.1779 53.0733 76.0622 103.6510 109.0077 122.9581 145.1054 181.3151 198.5807 211.3765 240.1645 282.9082 287.6446 292.8773 310.1083 329.5064 353.8069 355.8709 365.4661 388.8380 431.9850 468.5658 527.0110 539.6832 592.0278 663.4124 673.7777 748.8530 766.3585 786.3212 792.0647 849.0198 930.9299 959.4530 969.5449 979.9168 992.0699 1035.7202 1060.2953 1065.4245 1073.7185 1139.7900 1172.8866 1185.5617 1218.1439 1223.8661 1237.6953 1246.5644 1301.7779 1332.8913 1334.4578 1350.2523 1372.0006 1398.0560 1423.0882 1469.3834 1603.9534 2942.0803 2957.5533 2980.9811 2984.8294 3067.7846 3072.4733 3100.3342 3452.6661 3496.5445 3605.3116 3621.3024 7.4981 6.6652 4.7935 5.3550 3.5423 7.3974 1.7713 3.4076 5.1621 5.4191 4.0975 5.7879 1.1942 6.1196 5.2604 4.2981 5.9449 2.3270 3.9126 4.2906 3.0147 3.2828 2.9859 1.8614 1.6207 7.9496 5.2844 6.2454 1.3746 3.3121 6.9621 4.1879 3.0592 3.1220 2.0084 6.8590 1.7180 2.2534 2.2655 3.4624 2.4158 5.3525 2.1568 1.2504 1.1241 1.4102 1.1867 1.3580 1.1462 1.2939 1.2436 1.4032 1.2762 1.4000 1.5736 1.0759 1.0791 8.6949 1.0814 1.0827 1.0623 1.0594 1.1047 1.0980 1.0679 1.0646 1.0647 1.0670 1.0666 0.0041 0.0041 0.0080 0.0183 0.0224 0.0518 0.0158 0.0423 0.1000 0.1259 0.1079 0.1967 0.0563 0.2983 0.2659 0.2435 0.3803 0.1716 0.2919 0.3376 0.2686 0.3609 0.3862 0.3046 0.2781 1.6416 1.3703 1.6705 0.4542 1.1461 2.5362 1.5480 1.2993 1.5941 1.0893 3.7988 0.9720 1.3067 1.4318 2.2934 1.6157 3.6357 1.6509 1.0134 0.9309 1.2329 1.0472 1.2257 1.0494 1.2919 1.3017 1.4722 1.3709 1.5527 1.8121 1.2838 1.3727 13.1794 5.5149 5.5800 5.5618 5.5608 6.1257 6.1069 6.0476 7.4772 7.6690 8.1718 8.2411 2.1405 1.0675 1.2524 0.4370 2.7856 9.0898 84.0047 39.0961 0.7797 11.7511 15.9196 15.3046 119.0946 6.5598 26.3432 2.2847 45.2841 60.8848 34.3414 28.2560 22.7595 16.5055 50.3246 47.5611 137.6768 22.9352 63.8495 57.8233 142.4602 67.5003 244.5770 37.8857 16.3007 74.4229 10.9428 43.7389 33.7051 184.2093 40.0670 47.0688 33.2908 158.8366 17.3053 23.0763 61.5927 88.1821 98.7481 180.1288 41.6448 10.3941 81.4910 23.6402 11.9296 27.3634 9.5286 28.7737 8.4940 99.5607 11.6338 57.1296 16.3547 45.3978 23.5476 9.7312 784.6840 43.1498 48.5997 15.2833 72.2867 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 -0.02 0.06 0.22 -0.07 0.16 -0.17 0.01 0.03 -0.02 -0.02 0.06 -0.12 -0.06 -0.05 -0.03 -0.14 -0.19 -0.19 0.18 -0.20 0.21 0.05 0.25 0.03 0.00 -0.03 0.09 0.00 -0.01 -0.05 -0.02 -0.04 0.00 -0.02 -0.01 0.07 0.02 -0.03 -0.02 0.03 -0.14 0.12 0.06 -0.13 -0.15 0.04 -0.17 0.15 -0.07 0.12 0.21 0.03 -0.07 -0.03 0.07 -0.03 -0.04 -0.08 0.01 0.12 -0.08 0.20 -0.23 -0.04 0.10 -0.07 -0.13 -0.17 -0.13 0.22 -0.20 0.24 0.07 0.04 0.04 0.02 -0.03 -0.04 -0.17 -0.07 0.01 -0.04 -0.12 -0.05 -0.18 0.12 0.16 0.01 -0.08 -0.09 0.07 0.09 0.10 0.23 0.04 -0.12 0.04 0.11 0.16 0.02 -0.04 -0.05 -0.08 0.00 0.01 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