Gaussian 09 GINC-KIMIK2025 CBGUSER 000030553 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22220.inp" -scrdir="/scratch/" chk=000030553.chk nprocshared=4 mem=7GB #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 000030553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 15 15 15 6 11 14 15 11 14 6 7 9 10 8 16 11 14 12 17 13 18 13 19 20 21 22 23 1.4085 1.3922 1.3561 1.4314 1.2262 1.2195 1.3911 1.4547 1.397 1.3935 1.3383 1.0857 1.4802 1.4679 1.398 1.0872 1.393 1.0856 1.3966 1.0864 1.0861 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 6 6 7 1 1 5 5 5 8 7 7 11 5 5 12 6 6 13 1 1 3 9 9 13 10 10 12 2 2 4 2 2 2 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 15 7 9 9 5 10 10 8 16 16 11 14 14 12 17 17 13 18 18 3 8 8 13 19 19 12 20 20 4 8 8 21 22 23 22 23 23 121.8448 115.2494 118.929 118.86 122.211 120.5434 117.6824 121.7742 120.2675 117.3103 122.4212 121.734 116.2215 122.0445 120.0142 120.8619 119.1239 119.0043 120.863 120.1326 121.3989 116.6813 121.9198 120.3124 119.8362 119.8513 120.0349 120.0269 119.9382 127.9361 108.5678 123.4961 108.1084 110.2399 110.2495 108.7314 108.7354 110.7089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 15 15 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 7 7 14 14 7 7 11 11 5 5 17 17 6 6 18 18 9 9 19 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 11 11 14 14 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 10 3 8 4 8 21 22 23 1 10 1 10 8 16 8 16 12 17 12 17 13 18 13 18 11 14 11 14 1 3 1 3 2 4 2 4 13 19 13 19 12 20 12 20 10 20 10 20 0.0122 -179.9789 179.947 -0.002 -0.0014 -179.9681 -179.9895 61.2809 -61.2495 -0.0112 179.9795 179.9799 -0.0294 -0.0001 179.6567 -179.9909 -0.3341 0.0204 -179.9911 -179.9888 -0.0003 -179.9949 -0.0004 0.0142 -179.9914 0.0104 -179.9758 -179.6282 0.3855 -0.0095 -179.9582 179.976 0.0272 -150.0223 30.0092 29.9915 -149.977 0.0032 179.9934 -179.9855 0.0047 0.0101 179.9884 -179.9844 -0.0061 -0.0187 -179.997 179.9911 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5159 LenP2D= 17769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00902 0.01147 0.01626 0.01730 0.01878 0.02039 0.02105 0.02120 0.02125 0.02131 0.02156 0.02165 0.02176 0.02213 0.02272 0.05232 0.06063 0.10253 0.10725 0.12661 0.14308 0.15978 0.16000 0.16003 0.16007 0.16029 0.16292 0.17528 0.22019 0.22454 0.23384 0.23957 0.24180 0.25004 0.25008 0.25173 0.25789 0.28913 0.31313 0.33459 0.34333 0.34390 0.34560 0.35150 0.35242 0.35269 0.35312 0.35434 0.36557 0.38520 0.40936 0.42204 0.43181 0.44673 0.46049 0.46161 0.46806 0.49123 0.54013 0.59441 0.87952 0.92881 RFO step: Lambda=-1.44043217D-07. 1 2 3 0.00125126 0.00000154 0.00000000 0.00000191 0.00000168 0.00000168 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 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 2.62500 2.80119 2.61155 2.80361 2.33647 2.38166 2.69906 2.71384 2.69569 2.66822 2.62463 2.07293 2.78888 2.83089 2.65059 2.07102 2.66038 2.06631 2.69212 2.06779 2.06971 2.07521 2.08422 2.08433 2.15281 2.01494 2.05334 2.07203 2.15781 2.10740 2.05721 2.11858 2.14573 2.09440 2.04306 2.11473 2.02367 2.14479 2.09916 2.07728 2.10674 2.07165 2.08191 2.12962 2.00746 1.99235 2.28338 2.09260 2.09947 2.09112 2.11235 2.08279 2.08805 2.15002 1.98474 2.14843 1.82170 1.92387 1.92289 1.94470 1.94386 1.90577 -0.00030 3.14132 -3.14143 0.00008 -0.00040 3.14106 3.12940 1.03927 -1.06514 0.00025 -3.14138 3.14145 -0.00017 0.00003 3.14121 -3.14116 0.00002 0.00013 -3.14137 3.14132 -0.00019 -3.14150 0.00013 0.00012 -3.14143 -0.00025 3.14085 -3.14144 -0.00034 0.00019 -3.14150 -3.14087 0.00063 -3.14100 0.00045 0.00008 3.14154 -0.00005 -3.14157 3.14145 -0.00006 -0.00004 -3.14154 3.14151 0.00001 0.00000 3.14151 3.14152 -0.00016 0.00000 -0.00002 -0.00001 0.00013 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00008 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00010 -0.00006 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 -0.00014 0.00015 -0.00007 0.00023 -0.00010 -0.00005 -0.00004 -0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00010 -0.00010 -0.00004 -0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00023 -0.00001 0.00005 -0.00004 0.00006 0.00004 -0.00009 0.00004 0.00008 -0.00011 -0.00004 -0.00025 0.00029 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00002 -0.00010 -0.00005 0.00015 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00005 0.00009 -0.00014 -0.00031 -0.00008 -0.00008 0.00009 0.00011 0.00024 -0.00016 -0.00015 0.00017 0.00001 -0.00032 -0.00012 0.00017 0.00028 0.00008 0.00021 0.00020 0.00008 0.00007 -0.00012 -0.00011 0.00002 0.00002 0.00001 -0.00005 -0.00013 -0.00019 -0.00009 -0.00005 -0.00009 -0.00004 -0.00003 -0.00012 -0.00004 -0.00013 0.00008 -0.00011 0.00017 -0.00002 -0.00171 -0.00151 -0.00180 -0.00160 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00003 0.00000 0.00006 0.00003 0.00003 0.00000 0.00004 -0.00011 0.00003 0.00041 0.00004 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00003 0.00000 0.00004 0.00023 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00005 0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00008 -0.00009 0.00001 -0.00009 0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00018 -0.00004 0.00015 -0.00020 -0.00007 0.00002 0.00004 0.00005 0.00016 0.00017 -0.00029 -0.00026 0.00011 0.00013 0.00098 0.00096 0.00108 0.00010 0.00009 0.00009 0.00009 -0.00026 -0.00011 -0.00025 -0.00010 -0.00016 -0.00001 -0.00016 -0.00002 0.00000 -0.00008 0.00000 -0.00008 0.00015 0.00012 0.00001 -0.00002 0.00010 0.00014 0.00013 0.00017 -0.00084 -0.00082 -0.00087 -0.00085 0.00013 0.00007 -0.00002 -0.00007 -0.00003 -0.00009 0.00005 0.00000 -0.00003 0.00002 0.00002 0.00008 -0.00010 0.00005 -0.00004 0.00064 -0.00006 -0.00004 -0.00009 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00014 0.00013 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00007 -0.00008 0.00009 -0.00024 -0.00003 0.00006 -0.00003 -0.00001 0.00007 -0.00005 0.00012 -0.00001 -0.00011 -0.00013 -0.00019 0.00032 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00010 -0.00004 0.00014 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00009 0.00027 -0.00018 -0.00016 -0.00028 -0.00015 0.00012 0.00015 0.00029 0.00000 0.00001 -0.00012 -0.00024 -0.00021 0.00001 0.00114 0.00124 0.00115 0.00031 0.00029 0.00018 0.00016 -0.00037 -0.00021 -0.00024 -0.00008 -0.00015 -0.00007 -0.00029 -0.00021 -0.00009 -0.00013 -0.00008 -0.00012 0.00012 0.00001 -0.00003 -0.00015 0.00018 0.00003 0.00030 0.00015 -0.00256 -0.00233 -0.00267 -0.00245 0.00006 0.00003 -0.00003 -0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00005 0.00005 0.00008 2.62490 2.80124 2.61151 2.80426 2.33641 2.38162 2.69897 2.71383 2.69569 2.66827 2.62463 2.07293 2.78902 2.83102 2.65057 2.07102 2.66033 2.06631 2.69216 2.06778 2.06971 2.07521 2.08415 2.08425 2.15290 2.01470 2.05332 2.07209 2.15778 2.10739 2.05727 2.11853 2.14586 2.09438 2.04295 2.11460 2.02347 2.14511 2.09915 2.07728 2.10675 2.07168 2.08188 2.12963 2.00736 1.99231 2.28352 2.09257 2.09950 2.09111 2.11235 2.08281 2.08803 2.14993 1.98501 2.14825 1.82154 1.92358 1.92274 1.94482 1.94401 1.90607 -0.00030 3.14133 -3.14155 -0.00016 -0.00061 3.14107 3.13054 1.04051 -1.06399 0.00055 -3.14109 -3.14156 -0.00001 -0.00034 3.14099 -3.14139 -0.00006 -0.00002 -3.14144 3.14103 -0.00039 3.14159 0.00000 0.00004 -3.14155 -0.00013 3.14085 -3.14147 -0.00049 0.00037 -3.14147 -3.14057 0.00078 3.13963 -0.00188 -0.00259 3.13909 0.00001 -3.14153 3.14143 -0.00011 -0.00005 -3.14158 3.14153 0.00000 0.00003 3.14156 3.14157 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.007390 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968701e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 15 15 15 6 11 14 15 11 14 6 7 9 10 8 16 11 14 12 17 13 18 13 19 20 21 22 23 1.3891 1.4823 1.382 1.4836 1.2364 1.2603 1.4283 1.4361 1.4265 1.412 1.3889 1.0969 1.4758 1.498 1.4026 1.0959 1.4078 1.0934 1.4246 1.0942 1.0952 1.0982 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 14 6 6 7 1 1 5 5 5 8 7 7 11 5 5 12 6 6 13 1 1 3 9 9 13 10 10 12 2 2 4 2 2 2 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 15 7 9 9 5 10 10 8 16 16 11 14 14 12 17 17 13 18 18 3 8 8 13 19 19 12 20 20 4 8 8 21 22 23 22 23 23 123.3472 115.4478 117.6479 118.7188 123.6333 120.7451 117.8693 121.3856 122.9415 120.0 117.0585 121.1651 115.9476 122.8873 120.2729 119.0196 120.7074 118.697 119.2847 122.0183 115.0188 114.1531 130.8281 119.8971 120.2908 119.8121 121.0286 119.3348 119.6366 123.1869 113.7172 123.0959 104.3757 110.2295 110.1736 111.4232 111.3751 109.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 15 15 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 16 16 7 7 14 14 7 7 11 11 5 5 17 17 6 6 18 18 9 9 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 11 11 14 14 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 10 3 8 4 8 21 22 23 1 10 1 10 8 16 8 16 12 17 12 17 13 18 13 18 11 14 11 14 1 3 1 3 2 4 2 4 13 19 13 19 12 20 12 20 10 20 10 -0.0174 179.9843 -179.9907 0.0048 -0.0227 179.9695 179.3013 59.5458 -61.0281 0.014 -179.9878 -180.008 -0.0098 0.0017 179.9779 -179.9751 0.0011 0.0077 -179.9873 179.9842 -0.0108 180.0053 0.0077 0.0071 -179.9906 -0.0143 179.9572 -179.9912 -0.0197 0.0108 -179.9946 -179.9587 0.0359 180.0337 0.0259 0.0047 179.9969 -0.003 -179.9985 179.9919 -0.0036 -0.0022 -179.9972 179.9954 0.0004 0.0002 179.9951 179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121667 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0.000000 1.389089 5.127518 3.587240 5.095588 1.428282 0.000000 2.805909 3.661294 3.678171 2.800598 1.436101 2.450715 0.000000 2.483056 2.412340 2.468331 2.427838 2.482068 2.855870 1.388894 0.000000 3.735185 6.168868 5.584324 5.129214 1.426498 2.456199 2.523216 3.798304 0.000000 2.399352 6.506902 4.693645 6.481829 2.476727 1.411962 3.761251 4.267397 2.849438 0.000000 1.482326 2.855368 1.236404 3.767397 2.934127 2.527976 2.495707 1.475811 4.360143 3.792736 0.000000 4.209088 7.345736 6.346098 6.493963 2.453490 2.820199 3.791180 4.935274 1.402632 2.465576 5.188209 0.000000 3.682194 7.483674 5.967689 7.066694 2.831847 2.425809 4.266249 5.116151 2.447216 1.407813 4.952873 1.424609 0.000000 3.898751 1.381974 3.114314 1.260319 3.807386 4.350177 2.448243 1.498041 4.967790 5.762138 2.612096 6.229182 6.555798 0.000000 5.810854 1.483609 4.144572 2.724267 6.204688 6.569455 4.870876 3.771664 7.391196 7.962046 4.338758 8.642587 8.886358 2.423415 0.000000 3.902789 3.937020 4.579271 2.386742 2.200231 3.451883 1.096949 2.125663 2.784843 4.666576 3.470942 4.177794 4.939790 2.570155 4.892988 0.000000 4.622801 6.370708 6.238457 4.947266 2.180085 3.446935 2.763780 4.148230 1.095938 3.945330 5.002530 2.176788 3.447050 5.060372 7.443673 2.573988 0.000000 2.610605 6.929467 4.755742 7.219875 3.458551 2.167867 4.618311 4.879030 3.942712 1.093443 4.092888 3.467273 2.193141 6.368570 8.410335 5.599141 5.038533 0.000000 5.303108 8.312602 7.431007 7.273330 3.447757 3.914337 4.688499 5.916518 2.170938 3.450596 6.261216 1.094225 2.185594 7.135953 9.559156 4.898720 2.514193 4.367481 0.000000 4.562218 8.528770 6.858445 8.161899 3.927080 3.418713 5.361403 6.183256 3.435691 2.166170 5.917911 2.184535 1.095245 7.636099 9.947332 6.021419 4.348995 2.524272 2.510208 0.000000 6.196472 2.053301 4.232141 3.787714 6.945534 7.125473 5.692770 4.465337 8.210478 8.476939 4.718924 9.398938 9.510348 3.296428 1.098154 5.846674 8.356571 8.803726 10.361218 10.541042 0.000000 6.268378 2.132872 4.765420 2.698787 6.429581 6.917400 5.060759 4.111954 7.528196 8.314287 4.838990 8.818281 9.158556 2.713816 1.102923 4.940033 7.485485 8.824970 9.686796 10.230110 1.818559 0.000000 6.267069 2.132212 4.758369 2.718343 6.437027 6.919998 5.070484 4.117527 7.537991 8.315976 4.837351 8.826217 9.162934 2.723661 1.102980 4.954410 7.498356 8.823956 9.696065 10.233767 1.818086 1.798011 0.000000 1.5267690 0.3449279 0.2818738 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5122 LenP2D= 17559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.23D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.658330068299 -723.408804887140 0.249525181159 -723.853152722069 -0.444347834930 -723.901068359710 -0.047915637641 -723.944801198162 -0.043732838452 -723.954031085712 -0.009229887550 -723.955936496930 -0.001905411218 -723.956078489462 -0.000141992532 -723.956091765612 -0.000013276150 -723.956093672317 -0.000001906705 -723.955980130425 0.000113541892 -723.955980084294 0.000000046132 -723.955980262579 -0.000000178286 -723.955980316690 -0.000000054111 -723.955980345730 -0.000000029040 -723.955980346617 -0.000000000887 -723.955980346635 -0.000000000018 -723.955980346668 -0.000000000032 -723.955980346682 -0.000000000014 -723.955980347 19 7.216398583990e+02 -3.563022821869e+03 1.182327966198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18221236e+00 1.02034357e+00 5.08428460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022281571 -0.009202838 0.000313046 -0.005854285 -0.007575667 0.010163188 -0.005579432 -0.034412176 -0.005555879 -0.021854452 0.047617167 -0.015594975 -0.022416989 0.019282527 0.000228380 -0.004600567 -0.022282594 -0.001457708 0.043677885 0.014351609 0.001272150 -0.003532302 -0.013486781 -0.000522079 0.014007725 0.009740746 0.001234099 0.002370721 -0.013705142 -0.000316624 -0.020376131 0.027334703 0.002556185 0.003147887 0.015687947 0.000791361 0.007796765 -0.004737847 0.000118250 0.021747781 -0.041822862 0.006518516 -0.024825938 0.000915080 0.003489058 -0.005216984 0.005704187 -0.000956949 -0.003740612 0.005100233 0.000031384 -0.002272371 -0.005999778 -0.000385811 0.004140466 0.003909129 0.000326238 0.005247721 -0.002615978 0.000058553 0.001740000 -0.005626876 0.002181720 -0.003133995 0.004323001 -0.005134571 -0.002754464 0.007502209 0.000642467 0.047617167 0.014229606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.974891282649 -723.974972983807 -0.000081701157 -723.974969082795 0.000003901012 -723.974973751974 -0.000004669179 -723.974967364033 0.000006387941 -723.974967291259 0.000000072773 -723.974967566575 -0.000000275316 -723.974967597508 -0.000000030933 -723.974967659471 -0.000000061962 -723.974967659910 -0.000000000439 -723.974967660075 -0.000000000165 -723.974967660100 -0.000000000025 -723.974967660109 -0.000000000009 -723.974967660 13 7.206457437745e+02 -3.524611932538e+03 1.163799147089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829300 -18.814732 -18.768599 -18.765270 -10.045293 -10.041235 -10.000443 -9.959161 -9.958356 -9.953130 -9.951418 -9.941801 -9.941198 -9.934290 -9.933585 -1.022543 -1.016662 -0.960022 -0.936520 -0.813303 -0.777749 -0.716023 -0.707802 -0.670123 -0.615115 -0.606027 -0.582793 -0.541254 -0.521150 -0.495344 -0.464531 -0.455538 -0.435313 -0.426475 -0.420166 -0.419018 -0.405832 -0.402222 -0.378965 -0.377565 -0.369831 -0.359666 -0.355519 -0.347487 -0.317618 -0.312163 -0.310103 -0.299761 -0.262897 -0.246130 -0.239600 -0.236888 -0.227940 -0.128314 -0.068444 -0.055599 -0.041638 0.039045 0.043137 0.044672 0.082030 0.092115 0.095763 0.100529 0.114894 0.119007 0.138713 0.146070 0.158652 0.171668 0.174795 0.189328 0.197710 0.203050 0.215904 0.216427 0.219015 0.235671 0.238402 0.247516 0.259125 0.267760 0.274866 0.279493 0.289967 0.297431 0.317217 0.317809 0.331703 0.335385 0.339406 0.347117 0.359862 0.367730 0.369588 0.380236 0.383779 0.392278 0.393546 0.423057 0.429349 0.444425 0.451305 0.463697 0.476422 0.479698 0.502434 0.506369 0.542704 0.556253 0.572397 0.588817 0.614429 0.643417 0.666659 0.696104 0.699300 0.700481 0.733089 0.735274 0.738967 0.801229 0.807921 0.818662 0.845619 0.852287 0.868309 0.874409 0.905842 0.918836 0.943613 0.966246 0.983578 1.001492 1.036044 1.041502 1.075562 1.083277 1.103736 1.115614 1.143817 1.173950 1.210669 1.227284 1.274948 1.357295 1.440097 1.637151 1.681351 1.738516 1.750450 22.224953 22.416330 22.487289 22.503612 22.523524 22.549850 22.562516 22.631939 22.650673 22.722986 22.753139 41.499218 41.510132 41.545122 41.553904 29.114888 29.115436 29.116206 29.117194 15.956597 15.956167 15.954407 15.953157 15.953157 15.958297 15.952641 15.956142 15.954738 15.954154 15.955695 2.480202 2.513198 2.741296 2.811732 1.604735 1.629725 1.692859 1.763667 1.680632 1.659902 1.822975 1.500725 1.750152 1.470547 1.733639 1.423081 1.453650 1.309479 1.430178 1.508719 1.382182 2.133459 1.480947 2.064769 1.752099 1.253569 1.389472 1.603530 1.618441 1.698809 2.093462 2.184228 1.287170 2.299636 1.351178 2.436792 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85923 0.95387 0.90484 1.00077 1.19290 1.22019 0.16873 0.36701 0.45915 1.13243 0.85922 0.95682 0.89276 0.97542 1.18799 1.24685 0.15274 0.36842 0.46338 1.13256 0.85908 0.98387 0.85325 1.20080 1.15405 1.01302 0.32450 0.27081 0.35533 1.13253 0.85916 0.97444 0.86139 1.29557 1.05003 1.03008 0.44517 0.22800 0.38921 1.17427 0.81394 0.75298 0.39566 0.92400 0.90663 0.81223 -0.13589 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14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C H H H H H H H H -0.259093 -0.236024 -0.147250 -0.265574 0.371936 0.183819 -0.323843 0.047335 -0.371940 -0.340066 0.087572 -0.250228 -0.196391 0.186240 -0.503357 0.291331 0.247716 0.269828 0.239501 0.240352 0.243231 0.242590 0.242313 0.00000 1.13980104e+00 1.07689229e+00 -3.53540485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8971 2.7372 -0.0899 3.9866 -60.0945 -94.3396 -86.8692 0.0641 -0.4993 0.2695 20.3399 -13.9052 -6.4348 0.0641 -0.4993 0.2695 -20.1441 18.9327 -21.6326 46.8049 -2.7479 -5.3681 -13.5523 -2.5338 -9.6983 -0.2660 -2916.2590 -911.2708 -99.9918 6.3410 22.4097 26.6022 2.6979 51.0211 1.8216 -791.7892 -683.4984 -165.6924 -0.3321 21.5987 -8.6250 0 -723.9749677 4.467E-9 2.969E-5 15.1222329,-10.3381529,-4.78408,0.047643,-0.371214,0.2003905 C01 [X(C11H8O4)] 1.139801 1.0768923 -0.035354 @ -0.000021586 0.000016211 0.000014460 0.000096012 -0.000034226 -0.000034594 0.000043641 -0.000022603 -0.000013956 0.000009943 -0.000025686 0.000005721 0.000019738 -0.000019513 -0.000003823 -0.000002412 0.000020267 -0.000006401 -0.000018374 -0.000015742 0.000011832 0.000029343 0.000026452 -0.000001955 -0.000014655 0.000012500 -0.000007321 0.000008612 0.000003355 0.000002516 0.000026436 -0.000056300 0.000007196 0.000004850 0.000022208 0.000007096 0.000000532 -0.000002884 0.000000300 -0.000069057 0.000022809 0.000011233 -0.000144529 0.000084106 0.000021268 -0.000000714 0.000003764 -0.000005367 -0.000004743 0.000006561 -0.000001104 0.000006379 0.000004455 0.000004285 -0.000002360 0.000011396 0.000000299 0.000004812 0.000010843 0.000003425 0.000009243 -0.000022003 0.000001202 0.000012836 -0.000028974 -0.000008884 0.000006052 -0.000016995 -0.000007428 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000030553 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22896.inp" -scrdir="/scratch/" chk=000030553-Freq.chk nprocshared=4 mem=7GB #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 000030553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000029 0.021017 0.005155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.185292e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.1920754752 166 392 166 53 53 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 23 23 23 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 0 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327674 0.000000 2.296995 2.764125 0.000000 4.910372 2.324866 4.370142 0.000000 2.449100 4.892293 4.160880 4.235361 0.000000 1.389090 5.127518 3.587240 5.095588 1.428282 0.000000 2.805909 3.661294 3.678170 2.800597 1.436102 2.450715 0.000000 2.483057 2.412339 2.468332 2.427837 2.482068 2.855871 1.388893 0.000000 3.735185 6.168867 5.584324 5.129214 1.426499 2.456198 2.523216 3.798304 0.000000 2.399352 6.506901 4.693645 6.481829 2.476727 1.411962 3.761251 4.267397 2.849437 0.000000 1.482327 2.855367 1.236405 3.767396 2.934126 2.527977 2.495706 1.475811 4.360142 3.792736 0.000000 4.209088 7.345736 6.346098 6.493963 2.453490 2.820199 3.791181 4.935274 1.402632 2.465576 5.188209 0.000000 3.682193 7.483673 5.967688 7.066693 2.831847 2.425808 4.266249 5.116151 2.447215 1.407813 4.952872 1.424608 0.000000 3.898752 1.381975 3.114315 1.260318 3.807386 4.350177 2.448243 1.498040 4.967791 5.762139 2.612096 6.229182 6.555798 0.000000 5.810855 1.483609 4.144572 2.724268 6.204688 6.569456 4.870876 3.771665 7.391197 7.962046 4.338759 8.642587 8.886358 2.423415 0.000000 3.902789 3.937020 4.579271 2.386741 2.200231 3.451883 1.096949 2.125662 2.784843 4.666576 3.470941 4.177794 4.939790 2.570154 4.892988 0.000000 4.622801 6.370708 6.238457 4.947266 2.180086 3.446935 2.763780 4.148230 1.095939 3.945330 5.002529 2.176789 3.447050 5.060371 7.443673 2.573988 0.000000 2.610605 6.929467 4.755743 7.219875 3.458552 2.167867 4.618311 4.879031 3.942712 1.093443 4.092888 3.467273 2.193141 6.368571 8.410336 5.599141 5.038534 0.000000 5.303108 8.312602 7.431008 7.273330 3.447758 3.914337 4.688500 5.916519 2.170938 3.450596 6.261217 1.094226 2.185594 7.135953 9.559157 4.898720 2.514194 4.367481 0.000000 4.562217 8.528770 6.858444 8.161899 3.927080 3.418713 5.361403 6.183256 3.435691 2.166170 5.917911 2.184535 1.095246 7.636099 9.947332 6.021419 4.348996 2.524272 2.510208 0.000000 6.196473 2.053301 4.232141 3.787714 6.945534 7.125473 5.692770 4.465336 8.210478 8.476939 4.718924 9.398938 9.510347 3.296428 1.098153 5.846674 8.356571 8.803727 10.361218 10.541042 0.000000 6.268379 2.132872 4.765420 2.698787 6.429580 6.917400 5.060759 4.111954 7.528196 8.314287 4.838990 8.818281 9.158556 2.713816 1.102923 4.940033 7.485485 8.824971 9.686797 10.230110 1.818558 0.000000 6.267070 2.132212 4.758370 2.718343 6.437027 6.919998 5.070484 4.117526 7.537992 8.315976 4.837351 8.826218 9.162933 2.723661 1.102979 4.954410 7.498355 8.823957 9.696065 10.233767 1.818085 1.798011 0.000000 C11H8O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,7,5,8,6,14,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s7;s5;s6;s1s3s8;s9;s10s12;s2s4s8;s2;s7;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5267692 0.3449279 0.2818738 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= 5671 NPrTT= 29742 LenC2= 5122 LenP2D= 17559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.23D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.683295711271 -723.725662312982 -0.042366601710 -723.814007608094 -0.088345295112 -723.178299414094 0.635708194000 -723.929426632481 -0.751127218387 -723.933620273669 -0.004193641188 -723.930438662910 0.003181610759 -723.974478798321 -0.044040135410 -723.974913489842 -0.000434691521 -723.974974003767 -0.000060513925 -723.974987591733 -0.000013587966 -723.974975840411 0.000011751322 -723.974975115953 0.000000724458 -723.974976160839 -0.000001044886 -723.974976147298 0.000000013541 -723.974976225760 -0.000000078462 -723.974976227234 -0.000000001475 -723.974976227452 -0.000000000218 -723.974976227491 -0.000000000039 -723.974976227501 -0.000000000010 -723.974976228 20 7.206456832411e+02 -3.524611794639e+03 1.163799059695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 7.74D+02 1.87D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 2.29D+02 2.91D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 1.13D+00 1.28D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 5.34D-04 2.85D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 2.44D-07 5.45D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 1.47D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 1.92D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.435 13.825 133.741 0.008 0.010 55.354 478.215 58.563 322.431 -0.034 0.047 81.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.500S Mon May 1 17:59:44 2017 -18.82930 -18.81473 -18.76860 -18.76527 -10.04529 -10.04124 -10.00044 -9.95916 -9.95836 -9.95313 -9.95142 -9.94180 -9.94120 -9.93429 -9.93359 -1.02254 -1.01666 -0.96002 -0.93652 -0.81330 -0.77775 -0.71602 -0.70780 -0.67012 -0.61512 -0.60603 -0.58279 -0.54125 -0.52115 -0.49534 -0.46453 -0.45554 -0.43531 -0.42648 -0.42017 -0.41902 -0.40583 -0.40222 -0.37897 -0.37757 -0.36983 -0.35967 -0.35552 -0.34749 -0.31762 -0.31216 -0.31010 -0.29976 -0.26290 -0.24613 -0.23960 -0.23689 -0.22794 -0.12831 -0.06844 -0.05560 -0.04164 0.03904 0.04314 0.04467 0.08203 0.09211 0.09576 0.10053 0.11489 0.11900 0.13871 0.14607 0.15865 0.17167 0.17479 0.18933 0.19770 0.20304 0.21589 0.21642 0.21901 0.23566 0.23840 0.24751 0.25912 0.26775 0.27486 0.27949 0.28996 0.29743 0.31721 0.31781 0.33170 0.33537 0.33940 0.34712 0.35986 0.36772 0.36958 0.38023 0.38378 0.39228 0.39355 0.42305 0.42935 0.44442 0.45131 0.46370 0.47642 0.47970 0.50243 0.50637 0.54270 0.55625 0.57240 0.58882 0.61443 0.64342 0.66666 0.69610 0.69930 0.70048 0.73310 0.73528 0.73897 0.80123 0.80792 0.81866 0.84561 0.85229 0.86831 0.87441 0.90584 0.91883 0.94361 0.96624 0.98356 1.00148 1.03604 1.04150 1.07556 1.08328 1.10373 1.11561 1.14382 1.17395 1.21066 1.22728 1.27494 1.35729 1.44010 1.63715 1.68135 1.73851 1.75045 22.22495 22.41633 22.48729 22.50361 22.52352 22.54985 22.56251 22.63194 22.65067 22.72298 22.75314 41.49922 41.51013 41.54512 41.55390 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 O O O O C C C C C C C C C C C H H H H H H H H -0.259086 -0.236019 -0.147249 -0.265570 0.371936 0.183806 -0.323838 0.047317 -0.371937 -0.340057 0.087577 -0.250226 -0.196395 0.186233 -0.503350 0.291329 0.247717 0.269827 0.239501 0.240355 0.243231 0.242592 0.242307 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 O O O O C C C C C C C C C C C -0.259086 -0.236019 -0.147249 -0.265570 0.371936 0.183806 -0.032509 0.047317 -0.124220 -0.070230 0.087577 -0.010725 0.043960 0.186233 0.224780 0.00000 -1.13527992e+00 -1.08223162e+00 1.19226576e-03 2.40435178e+02 1.38248578e+01 1.33740927e+02 8.11673779e-03 9.94734044e-03 5.53544771e+01 -0.0007 -0.0006 0.0002 6.3075 9.9348 13.1762 23.1182 63.4579 91.7320 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 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 22.8163 63.3869 91.7294 102.5791 126.5126 147.5330 233.1573 250.5805 293.1159 296.3703 310.5813 379.9837 398.9447 431.6372 457.3653 544.6000 546.0343 577.9322 610.9972 663.0014 705.2844 731.5095 748.9587 761.7341 769.5578 801.1747 825.0487 872.6220 892.5921 934.6769 952.9509 988.8552 994.9582 1022.7573 1076.7515 1112.5773 1118.2227 1151.5138 1172.5389 1206.9792 1211.9288 1266.6492 1299.8314 1354.8814 1408.4039 1420.7311 1436.9061 1453.4444 1459.8593 1476.3376 1555.8312 1583.3149 1602.2414 1624.4326 1708.0069 3006.2392 3107.8567 3137.3366 3138.2655 3148.0010 3157.7708 3168.8982 3181.5772 6.4181 4.8312 3.5287 1.2942 4.4703 3.9232 5.4842 5.9977 5.2115 5.6024 7.5638 8.9027 4.5131 9.2467 3.0363 9.4735 3.3755 6.9504 7.9116 9.5313 7.5438 6.6009 4.0547 5.5556 1.3555 5.8064 9.2303 1.4231 7.1035 6.8926 1.3549 1.4055 1.3823 2.0972 3.7846 1.2649 1.7338 1.5122 1.1175 2.0276 3.4626 1.7955 2.7625 2.4472 8.9204 1.2422 2.4658 1.0499 1.0546 2.9554 6.6558 8.5007 7.0222 7.2821 12.8137 1.0297 1.1045 1.0897 1.0899 1.0904 1.1046 1.0958 1.0988 0.0020 0.0114 0.0175 0.0080 0.0422 0.0503 0.1757 0.2219 0.2638 0.2899 0.4299 0.7574 0.4232 1.0150 0.3742 1.6555 0.5930 1.3678 1.7402 2.4685 2.2109 2.0811 1.3401 1.8993 0.4730 2.1959 3.7019 0.6384 3.3345 3.5478 0.7249 0.8097 0.8063 1.2925 2.5852 0.9225 1.2774 1.1814 0.9052 1.7404 2.9965 1.6972 2.7499 2.6468 10.4253 1.4773 2.9997 1.3068 1.3242 3.7953 9.4923 12.5557 10.6213 11.3217 22.0244 5.4830 6.2855 6.3194 6.3242 6.3665 6.4898 6.4833 6.5533 4.6581 0.0008 0.2194 0.1342 3.7718 1.7606 3.5861 6.9513 15.1854 6.7268 3.0139 2.4857 2.3114 0.6107 8.6404 0.5470 0.2357 22.3227 8.2108 0.2622 19.5952 5.7005 1.5990 5.8970 112.0622 8.1193 70.9103 2.5177 7.4254 42.5390 0.0181 13.3573 4.1394 3.3842 34.0062 0.0354 15.1984 46.0032 3.4100 412.9121 78.8087 6.5578 55.2441 1.8208 3.0013 24.1546 41.5681 15.4294 14.3173 10.9314 139.0685 134.7723 30.0635 174.4313 476.3607 35.4068 25.4185 0.6606 0.1025 7.8519 13.2737 15.6329 10.7210 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 -0.25 0.00 0.00 -0.31 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.32 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 0.58 0.10 0.19 0.21 -0.10 -0.19 0.22 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 -0.37 0.00 0.00 0.39 0.00 0.00 -0.16 0.00 0.00 0.26 0.00 0.00 -0.15 0.03 -0.25 0.26 -0.03 0.26 0.26 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.03 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