Gaussian 09 GINC-KIMIK2075 CBGUSER 000218162 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.2045999999999 0 1 AuxInfo=1/0/N:11,15,10,12,14,13,9,8,4,5,6,7,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:29SSOOOO1O1N2NCCCC3CCHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31065.inp" -scrdir="/scratch/" chk=000218162.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218162 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 32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 5 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 2 14 5 6 7 10 12 15 28 29 11 13 13 26 27 11 16 17 18 19 15 20 21 14 22 23 24 25 2.0653 1.8178 1.6358 1.416 1.4552 1.4531 1.4487 1.4391 1.0078 1.0396 1.4706 1.3029 1.4181 1.0218 1.0197 1.5362 1.1052 1.1029 1.1135 1.1181 1.5292 1.1042 1.1079 1.5088 1.1194 1.1082 1.1074 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 1 5 5 6 10 15 2 11 13 13 26 3 3 3 11 11 16 8 8 8 10 10 18 3 3 3 15 15 20 8 8 9 1 1 1 13 13 22 4 4 4 12 12 24 1 2 2 2 2 2 2 3 4 5 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 6 7 6 7 7 12 28 29 13 26 27 27 11 16 17 16 17 17 10 18 19 18 19 19 15 20 21 20 21 21 9 14 14 13 22 23 22 23 23 12 24 25 24 25 25 105.3111 98.3564 110.4301 108.2088 110.5386 104.6188 121.9892 113.7987 111.215 115.9503 121.6386 115.3422 117.2183 111.8309 107.6243 104.8092 111.5106 111.382 111.4608 109.8518 112.3303 113.3018 105.5832 110.0658 108.8385 106.36 104.5429 108.8787 109.5059 112.0263 112.4007 109.3268 127.0382 117.1475 115.5285 109.2738 105.5095 112.5112 110.4196 112.8446 105.9827 110.7444 102.9027 109.7068 112.2222 111.4197 109.5134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 2 1 6 7 12 12 12 10 10 10 28 28 28 13 13 13 11 11 26 26 27 27 3 3 3 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 2 2 14 14 14 5 5 5 10 10 10 12 12 12 15 15 15 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 5 6 7 13 22 23 29 29 29 11 16 17 15 20 21 12 24 25 10 18 19 9 14 8 14 8 14 8 18 19 8 18 19 8 18 19 4 24 25 4 24 25 4 24 25 1 22 23 1 22 23 124.1201 -120.2141 15.6469 -80.2595 161.015 45.9067 -130.9591 113.4597 -19.5692 -131.31 110.0259 -8.774 -176.5645 -56.6845 62.8009 82.9638 -156.9264 -40.4357 -81.6393 43.8652 159.874 -6.8104 179.6399 30.1008 -156.2595 165.0345 -21.3258 76.7217 -50.5299 -166.7275 -168.9228 63.8256 -52.372 -45.845 -173.0966 70.7058 -115.1871 130.4401 7.2191 127.0674 12.6946 -110.5263 3.5008 -110.872 125.907 -82.5306 33.0926 151.4945 103.1727 -141.2041 -22.8022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 7353 LenP2D= 23361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00446 0.00732 0.00891 0.01037 0.01423 0.02036 0.02272 0.02406 0.03696 0.04057 0.04865 0.05133 0.05363 0.05685 0.05805 0.05843 0.06159 0.06390 0.06757 0.07333 0.07996 0.08255 0.09227 0.10130 0.10929 0.10962 0.11228 0.11434 0.11657 0.12768 0.14000 0.14526 0.14890 0.15487 0.15754 0.16397 0.16859 0.17770 0.19576 0.20098 0.21098 0.22342 0.23580 0.24540 0.26143 0.26802 0.28058 0.28981 0.29944 0.31032 0.31747 0.31769 0.32186 0.32459 0.32821 0.32917 0.32932 0.32966 0.33169 0.33390 0.33572 0.35374 0.37563 0.38148 0.39359 0.41133 0.43626 0.44388 0.45265 0.47923 0.50112 0.56273 0.66468 0.69812 0.79855 0.90602 1.06041 2.03172 9.69900 15.75382 RFO step: Lambda=-5.26690387D-06. 1 2 3 0.00126456 0.00000220 0.00000000 0.00000193 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 4.71680 3.58146 3.26488 3.03559 3.10541 2.78340 2.77951 2.76723 1.98797 2.17615 2.79026 2.46746 2.71315 1.93925 1.96186 2.91218 2.09345 2.09418 2.10709 2.08927 2.88810 2.09886 2.09721 2.86418 2.08051 2.08849 2.08548 2.08911 1.67090 1.76910 1.96679 1.79982 1.90015 1.93756 2.06639 2.02579 2.02491 1.92734 2.13250 2.02056 1.99559 2.02272 1.88485 1.90085 1.93612 1.92712 1.90760 1.90734 1.93157 2.00745 1.87650 1.88270 1.89086 1.87100 1.84365 1.94073 1.92308 1.91784 1.93030 1.90775 2.22544 2.05943 1.99776 1.98542 1.83119 1.85936 1.90494 1.95960 1.91842 1.93124 1.87312 1.89889 1.92990 1.92225 1.90747 2.08638 -2.16865 0.07948 -1.59005 2.61244 0.57840 -0.90104 -2.97759 1.00103 -2.32825 1.86174 -0.23817 2.91956 -1.28381 0.83426 0.60624 2.71334 -1.50783 -1.54090 0.59799 2.68029 0.00408 3.10750 -0.36611 2.81251 -2.78588 0.39274 1.31807 -0.89194 -2.91189 -2.88854 1.18463 -0.83531 -0.78990 -2.99992 1.26332 -1.06558 -3.13857 1.03459 3.12269 1.04969 -1.06033 1.01494 -1.05805 3.11511 -1.76716 0.27103 2.40269 1.34116 -2.90383 -0.77217 -0.00006 -0.00003 -0.00014 -0.00066 -0.00018 -0.00033 -0.00037 -0.00028 -0.00008 0.00071 -0.00015 -0.00015 0.00005 -0.00004 0.00015 -0.00010 -0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00007 0.00002 0.00009 0.00006 -0.00005 0.00003 -0.00002 0.00102 0.00001 -0.00010 0.00001 0.00002 0.00015 -0.00007 0.00060 -0.00029 0.00048 -0.00055 0.00004 -0.00009 0.00000 -0.00141 0.00046 0.00043 0.00042 0.00027 -0.00017 -0.00079 0.00027 0.00025 -0.00006 0.00044 -0.00007 -0.00081 0.00031 0.00028 0.00033 -0.00002 -0.00010 -0.00003 -0.00002 0.00005 -0.00011 -0.00019 0.00026 0.00005 0.00001 -0.00003 -0.00054 0.00027 0.00010 0.00011 0.00010 -0.00004 0.00018 0.00015 0.00001 0.00008 0.00021 0.00022 -0.00008 0.00003 -0.00002 0.00028 0.00033 -0.00003 -0.00040 -0.00032 -0.00005 -0.00012 -0.00013 0.00002 0.00070 0.00020 0.00046 0.00015 0.00001 -0.00007 0.00006 -0.00002 0.00011 -0.00016 0.00008 -0.00005 -0.00021 0.00002 -0.00010 0.00001 0.00025 0.00012 0.00019 0.00012 0.00004 0.00012 0.00005 -0.00004 0.00004 -0.00003 -0.00012 0.00044 0.00016 0.00016 0.00032 0.00004 0.00004 0.00007 0.00005 0.00029 -0.00017 0.00016 0.00019 0.00015 0.00038 -0.00023 0.00046 0.00009 0.00005 -0.00011 0.00001 0.00005 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00016 -0.00004 -0.00005 -0.00004 -0.00003 0.00006 -0.00005 -0.00003 0.00011 -0.00020 0.00010 0.00019 0.00000 -0.00001 -0.00009 0.00033 -0.00023 -0.00014 -0.00005 0.00003 0.00012 -0.00010 -0.00031 0.00003 -0.00003 0.00013 0.00008 0.00010 0.00000 -0.00006 -0.00005 0.00001 0.00014 -0.00002 -0.00014 -0.00009 -0.00007 0.00004 0.00010 0.00016 -0.00004 0.00011 -0.00008 0.00035 0.00010 -0.00017 0.00010 -0.00024 -0.00013 -0.00028 -0.00026 -0.00009 0.00045 0.00002 0.00014 0.00016 0.00009 0.00018 0.00034 -0.00004 0.00014 -0.00106 -0.00108 -0.00095 -0.00272 -0.00272 -0.00284 -0.00029 -0.00038 -0.00029 0.00184 0.00206 0.00204 0.00019 0.00016 0.00005 0.00042 -0.00001 -0.00100 -0.00059 -0.00102 -0.00061 0.00033 0.00041 0.00035 0.00025 0.00033 0.00027 0.00051 0.00058 0.00053 0.00031 0.00052 0.00004 0.00048 0.00069 0.00020 0.00020 0.00040 -0.00008 0.00001 0.00041 0.00016 -0.00037 0.00004 -0.00022 0.00069 -0.00052 -0.00068 -0.00042 -0.00046 -0.00005 -0.00014 -0.00016 0.00017 0.00173 -0.00002 -0.00008 0.00019 -0.00003 0.00014 0.00020 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 0.00010 0.00001 0.00014 0.00009 -0.00008 0.00008 -0.00008 0.00026 -0.00040 -0.00023 -0.00023 0.00032 0.00051 -0.00007 -0.00059 0.00051 -0.00026 -0.00019 0.00013 -0.00017 -0.00004 0.00011 -0.00017 0.00019 -0.00026 0.00028 -0.00014 -0.00015 0.00022 -0.00007 0.00014 -0.00016 0.00000 0.00052 -0.00011 0.00047 -0.00046 -0.00004 -0.00036 -0.00012 -0.00010 0.00019 -0.00011 -0.00009 0.00044 -0.00035 0.00031 -0.00022 0.00008 0.00040 -0.00018 -0.00027 0.00003 -0.00004 0.00076 0.00081 0.00042 -0.00028 0.00026 0.00036 -0.00317 -0.00284 -0.00343 0.00181 0.00217 0.00233 0.00015 -0.00015 -0.00035 -0.00550 -0.00554 -0.00546 -0.00019 0.00005 0.00013 -0.00002 -0.00114 -0.00082 0.00026 -0.00070 0.00039 0.00011 -0.00017 -0.00016 -0.00019 -0.00046 -0.00045 -0.00034 -0.00062 -0.00061 0.00155 0.00118 0.00139 0.00162 0.00125 0.00146 0.00239 0.00202 0.00223 0.00081 0.00039 0.00007 -0.00017 -0.00059 -0.00090 0.00077 -0.00048 -0.00039 -0.00060 -0.00030 0.00013 0.00001 0.00022 -0.00005 0.00219 0.00007 -0.00004 0.00008 -0.00002 0.00019 0.00012 -0.00006 -0.00001 -0.00003 -0.00004 -0.00013 0.00006 -0.00004 0.00010 0.00006 -0.00002 0.00003 -0.00011 0.00037 -0.00059 -0.00012 -0.00004 0.00032 0.00050 -0.00016 -0.00026 0.00027 -0.00039 -0.00024 0.00017 -0.00005 -0.00015 -0.00020 -0.00015 0.00016 -0.00013 0.00036 -0.00004 -0.00016 0.00016 -0.00012 0.00015 -0.00001 -0.00003 0.00037 -0.00020 0.00039 -0.00042 0.00006 -0.00020 -0.00017 0.00001 0.00011 0.00023 0.00001 0.00027 -0.00025 0.00006 -0.00034 -0.00020 0.00014 -0.00027 0.00018 0.00005 0.00010 0.00092 0.00090 0.00060 0.00006 0.00023 0.00049 -0.00423 -0.00392 -0.00438 -0.00091 -0.00055 -0.00051 -0.00015 -0.00053 -0.00064 -0.00366 -0.00348 -0.00342 0.00000 0.00020 0.00018 0.00040 -0.00115 -0.00183 -0.00032 -0.00172 -0.00022 0.00044 0.00024 0.00020 0.00007 -0.00014 -0.00018 0.00017 -0.00004 -0.00008 0.00186 0.00170 0.00142 0.00210 0.00194 0.00166 0.00258 0.00242 0.00214 0.00081 0.00080 0.00023 -0.00054 -0.00055 -0.00112 4.71756 3.58098 3.26450 3.03500 3.10511 2.78354 2.77952 2.76745 1.98792 2.17835 2.79033 2.46742 2.71324 1.93923 1.96205 2.91229 2.09339 2.09417 2.10705 2.08923 2.88797 2.09892 2.09716 2.86428 2.08057 2.08847 2.08550 2.08900 1.67126 1.76851 1.96666 1.79978 1.90047 1.93806 2.06624 2.02553 2.02518 1.92695 2.13226 2.02073 1.99554 2.02258 1.88465 1.90070 1.93628 1.92698 1.90795 1.90731 1.93141 2.00761 1.87637 1.88286 1.89084 1.87097 1.84402 1.94053 1.92347 1.91742 1.93036 1.90755 2.22528 2.05943 1.99787 1.98566 1.83119 1.85964 1.90469 1.95967 1.91808 1.93104 1.87326 1.89861 1.93007 1.92230 1.90757 2.08730 -2.16775 0.08008 -1.58999 2.61267 0.57889 -0.90527 -2.98151 0.99665 -2.32916 1.86119 -0.23868 2.91941 -1.28434 0.83361 0.60257 2.70986 -1.51125 -1.54090 0.59819 2.68047 0.00448 3.10635 -0.36794 2.81219 -2.78761 0.39252 1.31852 -0.89170 -2.91169 -2.88847 1.18450 -0.83549 -0.78974 -2.99996 1.26324 -1.06372 -3.13687 1.03601 3.12479 1.05164 -1.05866 1.01752 -1.05563 3.11726 -1.76635 0.27183 2.40292 1.34062 -2.90438 -0.77329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001413 0.000290 0.004934 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.881491e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 5 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 2 14 5 6 7 10 12 15 28 29 11 13 13 26 27 11 16 17 18 19 15 20 21 14 22 23 24 25 2.496 1.8952 1.7277 1.6064 1.6433 1.4729 1.4709 1.4644 1.052 1.1516 1.4765 1.3057 1.4357 1.0262 1.0382 1.5411 1.1078 1.1082 1.115 1.1056 1.5283 1.1107 1.1098 1.5157 1.101 1.1052 1.1036 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 1 5 5 6 10 15 2 11 13 13 26 3 3 3 11 11 16 8 8 8 10 10 18 3 3 3 15 15 20 8 8 9 1 1 1 13 13 22 4 4 4 12 12 24 1 2 2 2 2 2 2 3 4 5 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 6 7 6 7 7 12 28 29 13 26 27 27 11 16 17 16 17 17 10 18 19 18 19 19 15 20 21 20 21 21 9 14 14 13 22 23 22 23 23 12 24 25 24 25 25 95.7353 101.362 112.6887 103.122 108.8704 111.0137 118.3956 116.0691 116.0185 110.4286 122.1833 115.7696 114.3391 115.8934 107.9941 108.9104 110.9316 110.4157 109.2974 109.2827 110.6707 115.0182 107.5153 107.871 108.338 107.2004 105.6333 111.1955 110.1842 109.8842 110.5983 109.3059 127.5084 117.9965 114.4629 113.7564 104.9192 106.5336 109.1449 112.277 109.9176 110.6521 107.322 108.7983 110.575 110.1369 109.2899 -DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 14 14 2 2 2 1 6 7 12 12 12 10 10 10 28 28 28 13 13 13 11 11 26 26 27 27 3 3 3 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 8 8 8 9 9 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 2 2 14 14 14 5 5 5 10 10 10 12 12 12 15 15 15 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 5 6 7 13 22 23 29 29 29 11 16 17 15 20 21 12 24 25 10 18 19 9 14 8 14 8 14 8 18 19 8 18 19 8 18 19 4 24 25 4 24 25 4 24 25 1 22 23 1 22 119.5408 -124.2547 4.554 -91.103 149.6818 33.1399 -51.626 -170.6034 57.3549 -133.3987 106.6698 -13.6462 167.2783 -73.5567 47.7994 34.7348 155.4628 -86.3922 -88.2871 34.2624 153.5691 0.2337 178.0464 -20.9768 161.145 -159.6192 22.5025 75.52 -51.1045 -166.839 -165.5009 67.8746 -47.8599 -45.2582 -171.8827 72.3829 -61.0532 -179.827 59.2778 178.9168 60.143 -60.7522 58.1518 -60.6219 178.4828 -101.2509 15.5287 137.6638 76.843 -166.3774 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2045999999999 AuxInfo=1/0/N:11,15,10,12,14,13,9,8,4,5,6,7,3,1,2/E:(11,12)/CRV:6.3,8.2,11.1,12.1/rA:29SSOOOO1O1N2NCCCC3CCHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065298 0.000000 4.770132 4.867245 0.000000 4.546340 3.202312 3.340197 0.000000 2.814833 1.635805 4.334096 2.563071 0.000000 2.883095 1.416017 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AuxInfo=1/0/N:11,10,12,15,14,13,9,8,6,7,3,4,5,1,2,29/E:(9,10)/CRV:6.3,8.2,9.1,10.1,12.3,14.1,15.3,16.2/rA:29S1S3OO3OO1O1N2NCCCC3CCHHHHHHHHHHHHHH2/rB:;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s4s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496022 0.000000 4.801488 5.663057 0.000000 3.621804 3.372174 2.822118 0.000000 3.303667 1.727702 5.162306 2.435840 0.000000 3.450170 1.606366 7.220487 4.847385 2.713044 0.000000 3.285270 1.643311 5.541454 3.599662 2.778780 2.791343 0.000000 3.671880 5.194414 3.039715 4.203276 5.654183 6.608624 4.810815 0.000000 3.455859 3.644629 3.010383 2.634195 3.936970 5.209470 2.888515 2.459501 0.000000 5.132462 6.471715 1.472914 4.095090 6.259241 7.997539 6.290407 2.482234 3.575290 0.000000 4.935033 6.231996 2.438592 4.480512 6.395493 7.747170 5.746765 1.476544 2.968433 1.541057 0.000000 4.500414 5.397039 1.470853 2.461451 4.612667 6.831349 5.695627 3.859123 3.724077 2.497397 3.645639 0.000000 2.864174 3.976976 3.224082 3.424397 4.556438 5.420935 3.505231 1.305721 1.435738 3.252931 2.436979 3.870013 0.000000 1.895226 3.281384 4.503880 4.022088 4.327841 4.452184 3.074874 2.420768 2.482101 4.551993 3.815241 4.800113 1.515660 0.000000 4.545960 4.706956 2.389708 1.464356 3.568521 6.095749 5.058947 4.677128 3.670356 3.757175 4.621076 1.528315 4.264932 5.045637 0.000000 6.237568 7.513250 2.110533 4.922773 7.204784 9.057025 7.272131 3.429259 4.480903 1.107807 2.189322 3.127361 4.272181 5.620162 4.382877 0.000000 4.842016 6.523925 2.136312 4.389167 6.349760 7.955341 6.576113 2.620278 4.100398 1.108190 2.175245 2.546623 3.479803 4.510034 3.986946 1.807248 0.000000 5.439522 6.319032 2.586328 4.458652 6.436127 7.878240 5.598194 2.194536 2.746665 2.161655 1.115023 3.987575 2.717519 4.202751 4.693106 2.554513 3.078619 0.000000 5.713377 7.189257 3.379463 5.574603 7.449076 8.658657 6.676459 2.094071 3.972571 2.160855 1.105594 4.543824 3.270067 4.488954 5.646928 2.427825 2.572254 1.787374 0.000000 5.474517 6.423105 2.139692 3.420384 5.509728 7.804876 6.785248 4.716814 4.789326 2.897596 4.297486 1.110669 4.899264 5.844671 2.173478 3.190171 2.841813 4.664189 5.050992 0.000000 3.721052 5.030914 2.126381 2.717510 4.453359 6.374941 5.519322 3.529703 3.769361 2.690595 3.677406 1.109794 3.563427 4.228953 2.181931 3.520416 2.331480 4.261100 4.512382 1.811149 0.000000 2.424539 4.213890 5.070793 4.983507 5.316153 5.194276 4.083699 2.509716 3.396871 4.812802 3.983035 5.391263 2.145657 1.100957 5.864122 5.842541 4.612335 4.548042 4.412853 6.356824 4.701855 0.000000 2.450600 2.988551 5.246935 4.401960 4.323485 4.022682 2.418567 3.257036 2.689887 5.420519 4.556293 5.603713 2.188297 1.105180 5.619414 6.457417 5.508121 4.728837 5.232509 6.688202 5.137108 1.806253 0.000000 4.738387 4.833418 3.368742 2.079559 3.475032 6.029164 5.497096 5.501258 4.557119 4.628281 5.572640 2.176952 5.054780 5.606032 1.103586 5.247684 4.661682 5.741485 6.570026 2.519116 2.532581 6.401285 6.181588 0.000000 5.529523 5.430947 2.625970 2.099954 4.217481 6.835169 5.569382 5.264033 4.070719 4.075278 4.952879 2.172835 4.886979 5.832770 1.105509 4.482589 4.523176 4.812755 5.961759 2.517476 3.098262 6.687280 6.321799 1.801698 0.000000 4.440966 4.573054 2.770904 3.022281 4.678716 6.144630 3.694574 2.702810 1.026206 3.327322 2.686481 3.800393 2.096554 3.386464 3.808249 4.044702 4.094383 2.113602 3.669238 4.760981 4.091349 4.182920 3.588042 4.823041 3.954055 0.000000 3.472874 3.042403 3.961391 2.904698 3.569901 4.533846 1.963453 3.297382 1.038174 4.610065 3.955880 4.520281 2.089919 2.567708 4.188858 5.513192 5.095197 3.669283 4.909452 5.606707 4.528608 3.586937 2.352059 4.962823 4.571489 1.749687 0.000000 3.385202 3.383621 2.438764 1.051991 2.968675 4.972067 3.226063 3.314226 1.602077 3.535200 3.625259 2.606205 2.486605 3.297359 2.145351 4.423455 3.948624 3.545413 4.725520 3.674468 2.802619 4.260687 3.676855 2.982968 2.659374 2.023344 2.053143 0.000000 3.278071 2.387456 4.054743 1.288765 1.151571 3.705388 3.020651 4.920612 3.220009 5.227632 5.478934 3.539718 3.933398 4.067573 2.471281 6.127527 5.391212 5.498728 6.557628 4.457022 3.525852 5.074082 4.256922 2.580116 3.132095 3.845763 3.108443 1.962019 0.000000 0.7457795 0.3188300 0.2657724 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 7224 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.57D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1516.86311104259 -1516.45261374486 0.410497297725 -1516.99854013688 -0.545926392021 -1514.97665069994 2.021889436943 -1517.31422969944 -2.337578999502 -1517.39240775771 -0.078178058266 -1517.45058048086 -0.058172723155 -1517.45857296125 -0.007992480388 -1517.46001962923 -0.001446667980 -1517.46012883547 -0.000109206240 -1517.46013752678 -0.000008691309 -1517.46026429800 -0.000126771219 -1517.46026352493 0.000000773071 -1517.46026488422 -0.000001359293 -1517.46026507808 -0.000000193864 -1517.46026515588 -0.000000077793 -1517.46026516006 -0.000000004187 -1517.46026516045 -0.000000000385 -1517.46026516051 -0.000000000059 -1517.46026516049 0.000000000014 -1517.46026516 20 1.514204448533e+03 -6.543229959419e+03 2.031039437246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68910006e+00 -4.84579766e-01 -2.54110633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018770682 -0.038177944 0.085508850 -0.082358030 -0.016016495 0.075768279 0.001063548 -0.003650219 -0.009650719 0.019243820 0.001802791 -0.015126082 -0.038850310 0.055220008 0.037940744 0.199584537 0.097924936 -0.020467786 -0.072919648 -0.071590825 -0.156696410 0.001482237 0.000751674 0.009212221 0.001709277 0.004518445 0.008669819 -0.009119842 -0.012409696 -0.001753588 -0.000796444 -0.011538165 0.012385422 -0.008204326 -0.001514779 -0.001980428 -0.010274970 -0.012713881 -0.021579401 0.000500333 -0.025883590 -0.015548163 -0.011660920 0.017337071 0.002291720 -0.001283460 -0.004503012 0.006666586 0.002671615 -0.001004688 0.002168506 -0.001321759 0.003471552 -0.001074398 -0.001314071 0.005328662 -0.004379764 -0.000785583 0.004070649 0.002170398 -0.000314591 0.004164827 0.000244863 -0.005173983 0.010899021 -0.002078797 -0.001882952 0.004538288 0.001850044 -0.004388773 -0.005356066 0.001170271 -0.003411896 0.000178649 0.004912306 -0.007843184 -0.004425500 0.003702939 0.008873715 -0.002487013 -0.000667749 0.003406667 0.012094686 0.006443899 0.004598311 -0.011029384 -0.010103580 0.199584537 0.036733281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1517.59345363987 -1517.59355268731 -0.000099047435 -1517.59348327695 0.000069410352 -1517.59355655925 -0.000073282296 -1517.59356032925 -0.000003770002 -1517.59343369684 0.000126632408 -1517.59343317793 0.000000518909 -1517.59343325022 -0.000000072282 -1517.59343402023 -0.000000770015 -1517.59343411424 -0.000000094012 -1517.59343412765 -0.000000013403 -1517.59343412796 -0.000000000310 -1517.59343412811 -0.000000000154 -1517.59343412819 -0.000000000082 -1517.59343412821 -0.000000000014 -1517.59343413 15 1.512206315377e+03 -6.399320039588e+03 1.961034288635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319030 -88.114001 -18.795357 -18.793083 -18.791925 -18.790474 -18.789345 -14.044124 -14.007422 -10.003671 -9.978364 -9.972394 -9.970535 -9.953120 -9.949605 -7.908730 -7.712770 -5.928647 -5.928172 -5.924947 -5.736354 -5.732958 -5.721163 -1.008345 -0.969382 -0.949905 -0.905515 -0.903568 -0.896379 -0.822417 -0.742986 -0.721335 -0.683410 -0.639377 -0.613425 -0.586255 -0.570723 -0.534685 -0.507753 -0.507236 -0.487250 -0.474308 -0.472230 -0.449308 -0.445270 -0.427166 -0.422808 -0.414556 -0.405602 -0.397047 -0.388378 -0.378038 -0.368568 -0.365919 -0.345102 -0.318923 -0.299211 -0.293771 -0.283315 -0.278458 -0.267526 -0.261164 -0.259312 -0.253248 -0.249740 -0.229006 -0.227920 -0.218171 -0.169109 -0.075347 -0.067574 -0.031325 -0.001557 0.019590 0.026374 0.038054 0.061424 0.067736 0.083691 0.097054 0.106397 0.110264 0.116649 0.124299 0.135738 0.140541 0.143797 0.150564 0.161614 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29.118299 29.119137 29.116873 29.118425 22.045900 22.046440 15.958266 15.959813 15.958927 15.959389 15.955578 15.957377 18.408737 18.395577 17.471643 17.474931 17.480976 17.456451 17.460961 17.476788 2.597651 2.424877 2.575272 2.842228 2.526461 2.181578 2.001575 1.657101 1.725233 1.808044 2.429879 2.275613 2.064565 1.633213 1.564145 1.595941 1.566616 1.460702 1.444864 1.482695 1.456569 1.676167 2.117375 2.281129 1.412281 1.584873 1.399990 1.357888 1.551020 1.415302 1.364803 1.598553 1.895363 2.080534 2.227791 2.194833 2.232588 2.308216 2.268461 2.182303 2.321922 2.135870 1.917205 2.089926 1.921399 2.981411 3.399780 2.046491 3.007385 2.569967 2.110900 2.370259 1.625139 1.682103 1.537499 1.426184 1.459310 1.422502 1.276726 1.427778 1.752376 1.369896 1.572680 1.386238 1.469457 1.606898 1.378475 1.424836 1.431499 1.432442 1.805987 1.938293 1.784554 1.569985 1.281073 1.389926 1.472661 1.609220 2.089898 1.852117 2.045789 2.127423 1.893056 2.025943 2.067126 2.311590 2.229986 2.545527 2.523241 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69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74117 1.22715 0.97999 1.00720 1.09833 0.90098 1.80920 1.79148 1.79039 0.21002 0.21253 0.21429 0.82652 0.60189 0.56054 0.94973 0.42952 0.60589 0.74112 1.22728 0.97816 1.00636 1.17616 0.54672 1.79559 1.79487 1.79800 0.20906 0.20920 0.21020 0.68105 0.67275 0.69528 0.33853 0.35153 0.54453 1.13236 0.85945 0.93893 0.91216 1.34479 0.95317 1.11954 0.48135 0.17514 0.39331 1.13208 0.85983 0.91072 0.90862 1.08543 1.11279 1.31419 0.37318 0.35186 0.54472 1.13263 0.85913 0.96070 0.97521 1.03611 1.03799 1.26538 0.30731 0.43998 0.55539 1.13292 0.85881 0.99076 1.01389 0.88493 1.16506 1.19364 0.30593 0.44689 0.47609 1.13283 0.85898 0.97452 1.01255 1.23024 0.98735 1.04963 0.51750 0.37061 0.42246 1.15976 0.83035 0.88391 0.73698 0.92211 0.90680 1.08957 -0.02250 0.22657 0.27994 1.15922 0.83112 0.81950 0.81881 1.02221 1.12861 0.96568 0.25687 0.50748 0.21907 1.17445 0.81420 0.75048 0.59938 0.94100 0.78773 0.84620 0.18373 0.03359 0.12374 1.17432 0.81419 0.73558 0.64550 0.79930 0.91158 0.93317 0.07362 0.15505 0.22874 1.17443 0.81421 0.74945 0.60052 0.95333 0.73163 0.90105 0.18342 0.02814 0.11413 1.17454 0.81418 0.78140 0.27101 0.90888 0.78199 0.81365 -0.05195 0.17377 0.10037 1.17431 0.81414 0.71501 0.85960 0.89696 0.80626 0.95560 0.16792 0.13832 0.31645 1.17442 0.81424 0.74679 0.60146 0.76556 0.91412 0.90110 0.08288 0.13157 0.12865 0.51422 0.26622 0.51167 0.27616 0.51197 0.29962 0.51174 0.25338 0.51212 0.28438 0.51059 0.26724 0.50070 0.17466 0.49799 0.18428 0.51213 0.26788 0.51183 0.25860 0.48833 0.17061 0.46675 0.14631 0.42255 0.08805 0.40290 0.16375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O N N C C C C C C H H H H H H H H H H H H H H 0.043155 1.023620 -0.310210 -0.593416 -0.569825 -0.468929 -0.556668 -0.013492 -0.728579 -0.254500 -0.471026 -0.250305 0.232155 -0.844565 -0.260781 0.219558 0.212176 0.188411 0.234875 0.203501 0.222165 0.324646 0.317734 0.219987 0.229568 0.341056 0.386938 0.489405 0.433350 0.00000 -3.13802011e+00 -1.17859544e+00 7.20251290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9761 -2.9957 1.8307 8.7145 -111.6332 -105.5822 -109.4789 -10.6580 3.7243 7.3455 -2.7351 3.3159 -0.5808 -10.6580 3.7243 7.3455 -123.0409 -35.8446 52.2175 -52.1450 -44.2107 53.9439 -32.1281 -13.8501 20.7516 7.0010 -3252.3548 -1619.5165 -855.0562 -455.2886 307.9879 -399.0244 297.6631 324.5074 266.7030 -744.6103 -662.7813 -418.3043 86.7023 126.2227 -116.2189 0 -1517.5934341 6.344E-9 1.891E-4 -2.0334676,2.4652681,-0.4318005,-7.9239783,2.7689103,5.4611863 C01 [X(C6H14N2O5S2)] -3.1380201 -1.1785954 0.7202513 @ -0.000017685 -0.000213129 -0.000070970 0.000338576 0.000539794 -0.000147556 0.000029263 0.000014789 0.000035511 -0.000247545 -0.000197265 -0.000078069 0.000787502 -0.000071856 0.000111152 -0.000563491 -0.000357340 0.000018578 0.000083790 0.000112580 0.000128560 0.000104465 0.000006573 -0.000007461 -0.000253942 0.000004200 0.000027093 0.000044797 0.000292841 -0.000021801 0.000137898 0.000004127 -0.000145529 0.000038815 -0.000389272 -0.000057520 -0.000291957 0.000027136 0.000040397 0.000201001 0.000178141 -0.000104305 0.000398541 -0.000106820 -0.000174689 0.000006116 -0.000009669 0.000019483 -0.000072754 0.000022991 0.000036895 -0.000018867 -0.000011575 -0.000000329 -0.000031354 0.000031266 0.000006377 -0.000036252 0.000069396 0.000017365 -0.000017527 0.000112427 0.000052658 -0.000006810 -0.000026308 0.000063962 -0.000006543 -0.000059965 0.000080668 -0.000022489 0.000023662 0.000057857 0.000039527 0.000016093 -0.000010368 0.000042016 0.000024940 0.000000231 0.000145704 -0.000048011 -0.000072857 -0.000076972 0.000076827 0.000180547 -0.000733821 -0.000066575 0.000014121 244.2045999999999 AuxInfo=1/0/N:11,10,12,15,14,13,9,8,6,7,3,4,5,1,2,29/E:(9,10)/CRV:6.3,8.2,9.1,10.1,12.3,14.1,15.3,16.2/rA:29S1S3OO3OO1O1N2NCCCC3CCHHHHHHHHHHHHHH2/rB:;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s4s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000218162 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H14N2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.2045999999999 0 1 AuxInfo=1/0/N:11,10,12,15,14,13,9,8,6,7,3,4,5,1,2,29/E:(9,10)/CRV:6.3,8.2,9.1,10.1,12.3,14.1,15.3,16.2/rA:29S1S3OO3OO1O1N2NCCCC3CCHHHHHHHHHHHHHH2/rB:;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s4s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-927.inp" -scrdir="/scratch/" chk=000218162-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 000218162 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 32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 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 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| 0.000698 0.000224 0.105950 0.031446 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.410534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.4859544529 194 440 194 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2045999999999 AuxInfo=1/0/N:11,10,12,15,14,13,9,8,6,7,3,4,5,1,2,29/E:(9,10)/CRV:6.3,8.2,9.1,10.1,12.3,14.1,15.3,16.2/rA:29S1S3OO3OO1O1N2NCCCC3CCHHHHHHHHHHHHHH2/rB:;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s4s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496022 0.000000 4.801488 5.663057 0.000000 3.621804 3.372174 2.822118 0.000000 3.303667 1.727702 5.162306 2.435841 0.000000 3.450171 1.606366 7.220487 4.847386 2.713044 0.000000 3.285270 1.643312 5.541454 3.599662 2.778780 2.791343 0.000000 3.671879 5.194414 3.039716 4.203276 5.654183 6.608624 4.810814 0.000000 3.455859 3.644630 3.010383 2.634195 3.936970 5.209470 2.888514 2.459501 0.000000 5.132461 6.471715 1.472914 4.095089 6.259240 7.997538 6.290407 2.482234 3.575290 0.000000 4.935032 6.231996 2.438594 4.480513 6.395493 7.747171 5.746765 1.476544 2.968433 1.541058 0.000000 4.500413 5.397039 1.470853 2.461451 4.612667 6.831349 5.695626 3.859122 3.724077 2.497397 3.645639 0.000000 2.864174 3.976976 3.224084 3.424398 4.556438 5.420935 3.505231 1.305721 1.435738 3.252931 2.436979 3.870014 0.000000 1.895226 3.281385 4.503881 4.022088 4.327841 4.452184 3.074874 2.420768 2.482102 4.551993 3.815241 4.800113 1.515660 0.000000 4.545960 4.706956 2.389707 1.464356 3.568521 6.095750 5.058946 4.677128 3.670356 3.757174 4.621076 1.528315 4.264932 5.045637 0.000000 6.237567 7.513250 2.110533 4.922773 7.204784 9.057026 7.272131 3.429259 4.480903 1.107808 2.189322 3.127362 4.272181 5.620162 4.382877 0.000000 4.842016 6.523926 2.136313 4.389167 6.349760 7.955342 6.576114 2.620279 4.100399 1.108191 2.175246 2.546623 3.479804 4.510034 3.986946 1.807247 0.000000 5.439522 6.319032 2.586328 4.458652 6.436128 7.878240 5.598194 2.194536 2.746665 2.161655 1.115023 3.987574 2.717519 4.202751 4.693106 2.554513 3.078619 0.000000 5.713376 7.189257 3.379464 5.574602 7.449075 8.658657 6.676458 2.094072 3.972571 2.160855 1.105593 4.543823 3.270067 4.488954 5.646928 2.427824 2.572254 1.787374 0.000000 5.474516 6.423105 2.139692 3.420384 5.509728 7.804877 6.785248 4.716815 4.789327 2.897597 4.297487 1.110669 4.899265 5.844671 2.173478 3.190172 2.841813 4.664189 5.050992 0.000000 3.721051 5.030914 2.126381 2.717509 4.453358 6.374941 5.519321 3.529703 3.769361 2.690594 3.677406 1.109793 3.563427 4.228953 2.181931 3.520416 2.331481 4.261100 4.512382 1.811149 0.000000 2.424539 4.213891 5.070794 4.983508 5.316153 5.194276 4.083699 2.509716 3.396871 4.812802 3.983035 5.391263 2.145657 1.100957 5.864123 5.842541 4.612336 4.548042 4.412853 6.356824 4.701855 0.000000 2.450601 2.988552 5.246936 4.401960 4.323486 4.022682 2.418568 3.257036 2.689887 5.420519 4.556293 5.603713 2.188297 1.105180 5.619414 6.457417 5.508122 4.728837 5.232509 6.688202 5.137108 1.806252 0.000000 4.738387 4.833419 3.368741 2.079560 3.475032 6.029165 5.497096 5.501258 4.557120 4.628280 5.572640 2.176952 5.054781 5.606033 1.103586 5.247684 4.661683 5.741486 6.570026 2.519116 2.532581 6.401285 6.181589 0.000000 5.529523 5.430947 2.625970 2.099954 4.217481 6.835170 5.569381 5.264034 4.070719 4.075278 4.952880 2.172836 4.886980 5.832771 1.105510 4.482590 4.523177 4.812756 5.961759 2.517477 3.098262 6.687281 6.321800 1.801699 0.000000 4.440966 4.573054 2.770904 3.022280 4.678715 6.144630 3.694574 2.702810 1.026205 3.327322 2.686481 3.800393 2.096554 3.386464 3.808249 4.044703 4.094384 2.113603 3.669239 4.760982 4.091349 4.182920 3.588042 4.823041 3.954055 0.000000 3.472875 3.042404 3.961391 2.904698 3.569901 4.533846 1.963452 3.297382 1.038174 4.610065 3.955880 4.520281 2.089920 2.567708 4.188858 5.513192 5.095198 3.669284 4.909453 5.606707 4.528608 3.586938 2.352060 4.962823 4.571489 1.749687 0.000000 3.385202 3.383622 2.438764 1.051991 2.968675 4.972068 3.226063 3.314226 1.602077 3.535199 3.625259 2.606205 2.486606 3.297359 2.145352 4.423455 3.948625 3.545413 4.725520 3.674468 2.802619 4.260687 3.676856 2.982968 2.659374 2.023344 2.053143 0.000000 3.278071 2.387456 4.054743 1.288766 1.151571 3.705388 3.020650 4.920612 3.220009 5.227632 5.478935 3.539718 3.933398 4.067574 2.471282 6.127528 5.391213 5.498728 6.557628 4.457022 3.525851 5.074083 4.256922 2.580117 3.132095 3.845763 3.108443 1.962019 0.000000 C6H14N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2045999999999 AuxInfo=1/0/N:11,10,12,15,14,13,9,8,6,7,3,4,5,1,2,29/E:(9,10)/CRV:6.3,8.2,9.1,10.1,12.3,14.1,15.3,16.2/rA:29S1S3OO3OO1O1N2NCCCC3CCHHHHHHHHHHHHHH2/rB:;;;s2;s2;s2;;;s3;s8s10;s3;s8s9;s1s13;s4s12;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s9;s9;s4;s4s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7457795 0.3188300 0.2657724 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= 8001 NPrTT= 39136 LenC2= 7224 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.57D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1516.96915847809 -1517.14374003318 -0.174581555088 -1516.59320917812 0.550530855061 -1516.07622239516 0.516986782955 -1517.54226215555 -1.466039760389 -1517.43048788472 0.111774270834 -1517.57579099722 -0.145303112504 -1517.59078413898 -0.014993141764 -1517.59275261879 -0.001968479804 -1517.59336201665 -0.000609397866 -1517.59339327051 -0.000031253858 -1517.59341023654 -0.000016966029 -1517.59341413667 -0.000003900132 -1517.59338890783 0.000025228848 -1517.59338019099 0.000008716838 -1517.59338968248 -0.000009491489 -1517.59338972161 -0.000000039135 -1517.59338980905 -0.000000087442 -1517.59338981677 -0.000000007714 -1517.59338981753 -0.000000000766 -1517.59338981784 -0.000000000309 -1517.59338981783 0.000000000015 -1517.59338981780 0.000000000025 -1517.59338982 23 1.512206525370e+03 -6.399320302673e+03 1.961034433033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 6.59D+02 1.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 7.17D+02 5.72D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 2.80D+00 2.60D-01. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 4.71D-03 1.05D-02. 64 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 9.11D-07 7.89D-05. 8 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 7.36D-11 7.70D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 7.38D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.627 21.079 141.550 -6.041 -3.032 117.349 433.291 94.185 301.031 -67.763 -37.986 336.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.300S 2017-11-29T15:47:35.000+01:00 -88.31904 -88.11399 -18.79537 -18.79308 -18.79194 -18.79048 -18.78931 -14.04412 -14.00741 -10.00365 -9.97836 -9.97240 -9.97053 -9.95311 -9.94960 -7.90874 -7.71276 -5.92866 -5.92818 -5.92495 -5.73635 -5.73295 -5.72116 -1.00835 -0.96938 -0.94990 -0.90552 -0.90357 -0.89638 -0.82241 -0.74298 -0.72133 -0.68341 -0.63937 -0.61342 -0.58625 -0.57072 -0.53468 -0.50775 -0.50724 -0.48725 -0.47431 -0.47223 -0.44930 -0.44527 -0.42716 -0.42281 -0.41456 -0.40560 -0.39705 -0.38836 -0.37804 -0.36857 -0.36592 -0.34510 -0.31892 -0.29921 -0.29377 -0.28332 -0.27846 -0.26753 -0.26117 -0.25931 -0.25325 -0.24974 -0.22900 -0.22791 -0.21817 -0.16911 -0.07535 -0.06756 -0.03132 -0.00156 0.01961 0.02637 0.03805 0.06143 0.06773 0.08369 0.09705 0.10642 0.11026 0.11667 0.12430 0.13574 0.14057 0.14379 0.15057 0.16161 0.16999 0.17172 0.17671 0.19096 0.20030 0.21375 0.23466 0.24350 0.25251 0.26888 0.27652 0.29439 0.29966 0.30449 0.30626 0.31829 0.32771 0.35954 0.36405 0.37045 0.38367 0.39841 0.40508 0.42202 0.42526 0.44012 0.45033 0.47062 0.48482 0.50839 0.51663 0.52335 0.53027 0.56011 0.59091 0.59848 0.62859 0.63736 0.64371 0.64666 0.67016 0.67890 0.70416 0.72293 0.73480 0.74541 0.76647 0.77854 0.80339 0.81838 0.84190 0.85467 0.87752 0.88336 0.90261 0.90931 0.93012 0.94890 0.96929 0.97452 0.99097 1.01907 1.05079 1.06482 1.07997 1.08208 1.09182 1.09638 1.11275 1.14432 1.18778 1.19770 1.23197 1.28763 1.32809 1.36144 1.38755 1.41978 1.46890 1.59249 1.69945 1.78301 5.00573 5.01714 5.03098 5.12106 5.13123 5.18138 7.09685 7.32587 22.40116 22.43927 22.48418 22.55154 22.59492 22.60184 31.46674 31.52122 41.38245 41.38970 41.45696 41.49558 41.53670 191.28433 191.55223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O N N C C C C C C H H H H H H H H H H H H H H 0.043177 1.023503 -0.310337 -0.593449 -0.569870 -0.468907 -0.556600 -0.013638 -0.728782 -0.254367 -0.471133 -0.250196 0.232564 -0.844561 -0.260815 0.219582 0.212141 0.188424 0.234893 0.203541 0.222087 0.324603 0.317727 0.219989 0.229562 0.341051 0.386981 0.489408 0.433422 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O O O O N N C C C C C C 0.043177 1.023503 -0.310337 -0.104041 -0.136448 -0.468907 -0.556600 -0.013638 -0.000750 0.177356 -0.047816 0.175432 0.232564 -0.202231 0.188736 0.00000 -3.42088292e+00 1.82543369e-01 -1.42812340e-01 1.95626522e+02 2.10790761e+01 1.41549957e+02 -6.04092342e+00 -3.03238635e+00 1.17349158e+02 -25.7818 -5.2715 -0.0028 -0.0005 0.0010 11.8943 16.6540 59.7205 85.1555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.9933 59.6642 85.1342 101.4329 119.8631 142.5526 145.9720 163.4788 169.1614 174.1248 197.0575 209.7818 248.7823 255.3108 278.2395 291.8030 329.6591 337.5026 360.2670 395.6353 416.1904 464.6534 469.8519 533.5774 558.0058 613.9501 632.8655 692.0099 717.5308 768.1935 783.9246 797.7762 810.6744 877.0232 893.7693 907.0402 922.6437 949.9049 995.8717 1024.9692 1028.7519 1064.3972 1075.6262 1082.1961 1106.6053 1109.2633 1120.9804 1193.5365 1200.2442 1213.3205 1244.2181 1255.3887 1261.5139 1285.3878 1321.2596 1326.3248 1340.9845 1380.1036 1386.0478 1405.0629 1455.7219 1459.4435 1470.3702 1481.0598 1558.3336 1623.6436 1655.5982 1701.5792 2518.1145 2914.9151 2950.4011 2974.2581 3006.6715 3016.1716 3024.3255 3040.5549 3041.7176 3088.3524 3112.9514 3284.1864 3529.2769 3.3339 5.2521 7.7784 11.5673 6.5427 5.6728 4.7331 6.7931 5.0340 8.0128 7.5655 4.8876 3.8993 5.4451 3.5915 5.6303 3.0227 11.1266 2.7308 2.6854 12.3251 3.5109 3.5411 2.3096 2.5609 4.3989 1.7507 8.0113 3.6227 2.8600 2.4751 11.0492 2.1298 1.7747 2.2443 2.2172 2.3828 12.3666 2.3926 2.4401 2.3728 1.6081 1.5995 2.4144 1.8522 1.4378 1.2950 1.1715 1.1510 1.2261 1.2239 1.1703 1.2142 1.6118 1.2659 1.3290 1.2566 1.2518 1.4002 1.1307 1.0850 1.0732 1.0831 1.0971 1.1389 1.1153 6.8657 1.0468 1.0878 1.0689 1.0558 1.0562 1.0873 1.0616 1.0794 1.0965 1.1022 1.1058 1.1012 1.0592 1.0868 0.0008 0.0110 0.0332 0.0701 0.0554 0.0679 0.0594 0.1070 0.0849 0.1431 0.1731 0.1267 0.1422 0.2091 0.1638 0.2825 0.1935 0.7467 0.2088 0.2477 1.2578 0.4466 0.4606 0.3874 0.4698 0.9769 0.4131 2.2604 1.0989 0.9944 0.8962 4.1433 0.8247 0.8043 1.0563 1.0748 1.1951 6.5745 1.3981 1.5104 1.4796 1.0734 1.0903 1.6660 1.3364 1.0423 0.9587 0.9833 0.9769 1.0635 1.1164 1.0867 1.1385 1.5690 1.3020 1.3775 1.3314 1.4048 1.5849 1.3152 1.3546 1.3468 1.3796 1.4179 1.6295 1.7324 11.0877 1.7857 4.0638 5.3509 5.4150 5.5050 5.7914 5.6899 5.8169 5.9725 6.0081 6.2144 6.2872 6.7312 7.9756 4.4166 0.8184 4.2714 2.0192 5.3071 4.8615 2.9441 1.1301 2.8925 6.4102 15.0172 30.1715 11.3960 2.3406 2.9170 4.3902 13.7417 19.9951 0.5746 9.0967 70.5875 28.0713 105.0397 41.7721 21.4143 2.1038 32.6436 68.7360 8.9686 3.7596 104.6443 196.0759 67.2609 122.4293 36.1925 5.9468 11.4928 81.3929 56.0367 8.5122 134.3931 38.2058 119.6278 31.2239 10.5047 18.2789 150.9297 6.6744 13.1733 9.9180 18.5199 23.0435 5.4522 141.5427 91.4318 110.0538 101.9528 52.5398 8.5520 53.5657 3.8971 47.3337 14.6490 7.9227 1239.1495 243.5895 129.9950 698.2416 1221.8478 71.8843 44.4888 66.1162 3.9415 4.1561 70.9278 22.8015 66.4774 19.9769 7.1512 147.0138 41.9262 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.09 -0.02 0.00 -0.01 0.01 0.04 -0.03 -0.03 -0.01 -0.01 0.14 0.01 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