Gaussian 09 GINC-KIMIK2110 CBGUSER 000146799 EM64L-G09RevD.01 20-Jul-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 288.1675999999998 0 1 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29360.inp" -scrdir="/scratch/" chk=000146799.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146799 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 21 21 21 19 20 13 19 20 22 32 22 8 10 11 9 15 12 13 14 19 17 20 14 23 16 24 18 25 21 26 27 18 28 29 22 30 31 1.3576 1.3576 1.2453 1.2256 1.2257 1.3562 0.981 1.224 1.416 1.3895 1.3893 1.403 1.403 1.3942 1.46 1.3996 1.4707 1.3995 1.4708 1.3934 1.0874 1.5367 1.0866 1.3941 1.0871 1.5245 1.0966 1.0968 1.3934 1.0867 1.0863 1.5066 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 19 22 8 8 10 7 7 9 8 8 12 7 7 14 7 7 17 9 9 14 2 2 9 10 10 12 8 8 18 13 13 13 21 21 26 11 11 18 15 15 17 1 1 3 1 1 4 16 16 16 22 22 30 5 5 6 1 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 20 32 10 11 11 9 15 15 12 13 13 14 19 19 17 20 20 14 23 23 9 16 16 12 24 24 18 25 25 21 26 27 26 27 27 18 28 28 17 29 29 3 10 10 4 11 11 22 30 31 30 31 31 6 21 21 124.4538 111.9147 119.8276 119.8312 120.3413 119.1932 119.1926 121.6142 120.4336 122.5332 117.0332 120.4879 119.6665 119.8456 120.4905 119.6745 119.835 120.1168 120.7329 119.1503 120.5474 119.6647 119.7878 119.9411 121.3098 118.7491 120.4275 121.7405 117.8319 113.2479 107.2221 108.4486 110.4708 109.7753 107.4765 119.9392 121.329 118.7318 120.119 119.9448 119.9362 121.3874 117.9337 120.6788 121.3881 117.9299 120.682 110.981 110.0264 110.0964 108.6714 108.2995 108.7083 123.4397 112.5681 123.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 20 20 19 19 32 32 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 8 8 13 13 8 8 12 12 7 7 19 19 7 7 14 14 7 7 20 20 7 7 17 17 9 9 23 23 2 2 2 9 9 9 8 8 25 25 13 13 13 26 26 26 27 27 27 11 11 28 28 16 16 30 30 31 31 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 19 19 20 20 22 22 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 14 14 14 14 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 22 22 3 10 4 11 6 21 9 15 9 15 14 19 14 19 17 20 17 20 12 13 12 13 18 25 18 25 14 23 14 23 2 16 2 16 12 24 12 24 1 3 1 3 18 28 18 28 1 4 1 4 10 24 10 24 21 26 27 21 26 27 17 29 17 29 22 30 31 22 30 31 22 30 31 15 29 15 29 5 6 5 6 5 6 179.9642 -0.1105 179.9018 -0.0252 0.2186 179.6389 0.0345 -179.945 -179.976 0.0445 -0.0305 179.9026 179.9801 -0.0868 -0.022 179.9599 179.9675 -0.0507 -0.006 179.9855 179.973 -0.0355 -0.0402 179.9085 179.9808 -0.0705 -0.0268 179.9954 179.9812 0.0034 90.1046 -89.9986 -89.9035 89.9933 -0.0024 179.9901 -179.9354 0.0572 0.1678 -179.9063 -179.8987 0.0272 -0.0055 -179.9924 -179.9873 0.0258 0.1101 -179.8174 -179.908 0.1646 0.0311 -179.9616 -179.9907 0.0166 -31.4074 90.7105 -153.5136 148.6949 -89.1872 26.5887 0.0131 -179.9985 -179.9376 0.0509 -179.739 -59.4265 60.3676 59.9742 -179.7133 -59.9192 -58.3761 61.9363 -178.2696 0.0101 -179.9784 179.9973 0.0089 -177.9829 1.4336 60.9036 -119.6799 -57.0241 122.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9836 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00214 0.00408 0.00620 0.01454 0.01704 0.01842 0.01887 0.01911 0.02021 0.02084 0.02108 0.02118 0.02130 0.02134 0.02151 0.02160 0.02172 0.02187 0.02246 0.02359 0.03268 0.03743 0.03909 0.04726 0.04832 0.05097 0.05366 0.05877 0.08912 0.09469 0.12231 0.12969 0.15340 0.15854 0.15979 0.16002 0.16009 0.16122 0.21288 0.21652 0.22072 0.22194 0.22657 0.23582 0.24437 0.24549 0.24921 0.24985 0.24998 0.25025 0.25195 0.25396 0.25505 0.28357 0.29165 0.30491 0.31413 0.33054 0.33508 0.34115 0.34197 0.34250 0.34549 0.34717 0.35199 0.35218 0.35258 0.35447 0.35865 0.38106 0.38313 0.41149 0.41867 0.43791 0.44743 0.45200 0.45694 0.46194 0.46571 0.47389 0.50089 0.51098 0.52665 0.53390 0.65311 0.85393 0.91419 0.92860 0.93121 RFO step: Lambda=-1.05292750D-07. 1 2 0.00092583 0.00000099 0.00000037 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.70125 2.72596 2.39489 2.34861 2.34561 2.64390 1.88218 2.36610 2.74090 2.70872 2.71281 2.74995 2.71581 2.66663 2.85618 2.64771 2.81245 2.65140 2.80354 2.67487 2.06456 2.89994 2.06779 2.64581 2.06118 2.90355 2.09653 2.08965 2.68324 2.06861 2.06819 2.86231 2.08500 2.09293 2.16728 1.90975 2.09825 2.09440 2.09054 2.06803 2.05388 2.16122 2.07617 2.14609 2.06088 2.09811 2.11623 2.06884 2.10291 2.11413 2.06614 2.13107 2.09207 2.05996 2.13184 2.08583 2.06543 2.09467 2.07506 2.11345 2.11442 2.06645 2.10218 1.95852 1.90830 1.92251 1.89461 1.93040 1.84574 2.09036 2.07347 2.11936 2.11039 2.08561 2.08718 2.05799 2.03905 2.18614 2.04471 2.03914 2.19934 1.94830 1.95857 1.91509 1.90758 1.89187 1.83820 2.13137 1.94019 2.21142 -3.14120 -0.00126 -3.14139 -0.00023 -0.02206 3.09913 0.01079 3.14105 -3.13302 -0.00276 -0.00589 3.13811 3.13792 -0.00127 0.00240 -3.13970 -3.14140 -0.00032 -0.00530 -3.13604 -3.13481 0.01763 0.00041 3.12465 3.13001 -0.02893 -0.00523 -3.13174 3.12605 -0.00046 0.22460 -2.93136 -2.90624 0.22099 -0.00466 3.13722 3.13458 -0.00672 0.00202 -3.14136 -3.13720 0.00260 0.00038 3.14112 -3.14072 0.00002 0.00106 -3.14101 -3.14103 0.00009 0.01041 -3.13148 3.13718 -0.00470 -0.17129 1.93187 -2.33018 2.98428 -1.19575 0.82539 0.00238 3.14119 -3.12151 0.01731 2.78361 -1.35125 0.68594 0.67255 2.82087 -1.42513 -1.34510 0.80322 2.84041 -0.00279 3.14158 3.13968 0.00087 2.86060 -0.30255 0.68354 -2.47961 -1.31133 1.80870 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00005 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00001 -0.00017 0.00018 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00009 0.00002 0.00007 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00007 0.00017 -0.00003 -0.00001 0.00001 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00005 -0.00003 0.00005 0.00009 0.00000 -0.00002 0.00004 -0.00002 0.00006 -0.00007 0.00015 -0.00009 0.00007 -0.00007 0.00009 0.00002 0.00008 0.00001 -0.00008 -0.00019 -0.00007 -0.00018 0.00005 0.00002 0.00004 0.00001 -0.00007 0.00020 0.00000 0.00027 -0.00007 0.00000 -0.00014 -0.00007 0.00004 0.00012 -0.00022 -0.00014 0.00035 0.00051 0.00062 0.00078 0.00005 -0.00008 0.00016 0.00003 0.00021 0.00007 0.00010 -0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00013 -0.00014 0.00010 -0.00017 -0.00003 0.00010 -0.00010 0.00003 0.00012 0.00017 0.00017 -0.00004 0.00002 0.00001 0.00007 0.00010 -0.00001 0.00003 -0.00017 -0.00018 -0.00023 -0.00033 -0.00034 -0.00039 -0.00024 -0.00025 -0.00030 0.00000 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0.00126 2.70123 2.72588 2.39480 2.34857 2.34560 2.64380 1.88217 2.36618 2.74079 2.70876 2.71283 2.75002 2.71569 2.66649 2.85622 2.64772 2.81247 2.65147 2.80355 2.67495 2.06460 2.89999 2.06780 2.64588 2.06125 2.90364 2.09651 2.08976 2.68324 2.06861 2.06821 2.86216 2.08506 2.09288 2.16727 1.90976 2.09828 2.09444 2.09046 2.06805 2.05399 2.16108 2.07616 2.14600 2.06097 2.09804 2.11627 2.06887 2.10280 2.11416 2.06622 2.13107 2.09214 2.05988 2.13165 2.08612 2.06533 2.09470 2.07511 2.11337 2.11432 2.06652 2.10222 1.95865 1.90863 1.92261 1.89468 1.93027 1.84520 2.09038 2.07357 2.11924 2.11043 2.08562 2.08713 2.05801 2.03904 2.18613 2.04475 2.03917 2.19927 1.94842 1.95840 1.91509 1.90765 1.89210 1.83794 2.13129 1.94020 2.21148 -3.14118 -0.00146 -3.14122 -0.00040 -0.02196 3.09872 0.01073 3.14084 -3.13295 -0.00285 -0.00613 3.13768 3.13754 -0.00183 0.00250 -3.13966 -3.14117 -0.00015 -0.00510 -3.13540 -3.13445 0.01843 0.00042 3.12462 3.12986 -0.02912 -0.00527 -3.13197 3.12558 -0.00112 0.22475 -2.93103 -2.90564 0.22176 -0.00426 3.13743 3.13518 -0.00632 0.00260 -3.14102 -3.13681 0.00275 0.00035 3.14112 -3.14069 0.00009 0.00126 -3.14119 -3.14090 -0.00015 0.01014 -3.13155 3.13711 -0.00458 -0.17218 1.93138 -2.33106 2.98323 -1.19640 0.82434 0.00244 3.14138 -3.12141 0.01753 2.78202 -1.35279 0.68399 0.67041 2.81879 -1.42763 -1.34656 0.80182 2.83859 -0.00284 3.14141 3.13959 0.00066 2.86219 -0.30151 0.68520 -2.47850 -1.30953 1.80997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.006135 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.262457e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 21 21 21 19 20 13 19 20 22 32 22 8 10 11 9 15 12 13 14 19 17 20 14 23 16 24 18 25 21 26 27 18 28 29 22 30 31 1.4294 1.4425 1.2673 1.2428 1.2412 1.3991 0.996 1.2521 1.4504 1.4334 1.4356 1.4552 1.4371 1.4111 1.5114 1.4011 1.4883 1.4031 1.4836 1.4155 1.0925 1.5346 1.0942 1.4001 1.0907 1.5365 1.1094 1.1058 1.4199 1.0947 1.0944 1.5147 1.1033 1.1075 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 19 22 8 8 10 7 7 9 8 8 12 7 7 14 7 7 17 9 9 14 2 2 9 10 10 12 8 8 18 13 13 13 21 21 26 11 11 18 15 15 17 1 1 3 1 1 4 16 16 16 22 22 30 5 5 6 1 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 20 32 10 11 11 9 15 15 12 13 13 14 19 19 17 20 20 14 23 23 9 16 16 12 24 24 18 25 25 21 26 27 26 27 27 18 28 28 17 29 29 3 10 10 4 11 11 22 30 31 30 31 31 6 21 21 124.1762 109.4208 120.2206 120.0003 119.779 118.4895 117.6785 123.8286 118.956 122.9617 118.0795 120.2127 121.2512 118.536 120.488 121.1309 118.3811 122.1011 119.8667 118.0268 122.1455 119.5091 118.3404 120.016 118.8922 121.0918 121.1476 118.399 120.4459 112.2148 109.3378 110.1516 108.5534 110.604 105.7531 119.7686 118.8009 121.4305 120.9166 119.4966 119.5865 117.9142 116.8289 125.2568 117.1532 116.8339 126.0129 111.6292 112.2175 109.7264 109.2964 108.3963 105.321 122.1183 111.1648 126.7051 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 20 20 19 19 32 32 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 8 8 13 13 8 8 12 12 7 7 19 19 7 7 14 14 7 7 20 20 7 7 17 17 9 9 23 23 2 2 2 9 9 9 8 8 25 25 13 13 13 26 26 26 27 27 27 11 11 28 28 16 16 30 30 31 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 19 19 20 20 22 22 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 14 14 14 14 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 22 3 10 4 11 6 21 9 15 9 15 14 19 14 19 17 20 17 20 12 13 12 13 18 25 18 25 14 23 14 23 2 16 2 16 12 24 12 24 1 3 1 3 18 28 18 28 1 4 1 4 10 24 10 24 21 26 27 21 26 27 17 29 17 29 22 30 31 22 30 31 22 30 31 15 29 15 29 5 6 5 6 5 -179.9773 -0.0719 -179.9885 -0.0131 -1.2639 177.5669 0.6181 179.9689 -179.5091 -0.1583 -0.3376 179.8005 179.7894 -0.0725 0.1377 -179.8915 -179.9889 -0.0182 -0.3036 -179.6821 -179.6115 1.01 0.0235 179.0293 179.3365 -1.6577 -0.2995 -179.4352 179.1094 -0.0263 12.8686 -167.9545 -166.515 12.6619 -0.2671 179.7493 179.5985 -0.3851 0.1156 -179.9868 -179.7486 0.1491 0.0217 179.9728 -179.9498 0.0012 0.0607 -179.9664 -179.9679 0.005 0.5964 -179.4204 179.7473 -0.2695 -9.814 110.6881 -133.5095 170.9867 -68.5111 47.2913 0.1364 179.9772 -178.8492 0.9916 159.4891 -77.4211 39.3013 38.5341 161.6238 -81.6538 -77.0686 46.0211 162.7435 -0.1599 179.9995 179.8904 0.0497 163.9005 -17.3347 39.1637 -142.0714 -75.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193466 0.000000 2.253554 7.118751 0.000000 2.253646 7.928160 4.507192 0.000000 10.749096 5.130240 10.929924 11.027044 0.000000 9.495924 4.979389 9.462215 10.040523 2.273163 0.000000 2.794438 4.530139 3.586581 3.586609 8.063174 7.027386 0.000000 4.210445 3.265218 4.771829 4.771859 6.736060 5.888965 1.416007 0.000000 5.045647 2.351691 4.997503 6.001322 6.182756 5.236978 2.431332 1.402973 0.000000 2.424228 4.999138 2.346206 4.046070 8.770915 7.512577 1.389458 2.427527 2.791486 0.000000 2.424183 5.612021 4.045881 2.346348 8.836894 7.905789 1.389267 2.427406 3.700888 2.410574 0.000000 4.842266 3.181521 4.189137 6.279513 7.095670 5.885937 2.800046 2.427673 1.394168 2.418093 4.189312 0.000000 6.485918 1.245266 6.417764 7.279794 4.936196 4.297977 3.791301 2.510609 1.460018 4.250240 4.937485 2.434269 0.000000 3.699049 4.453741 2.797209 5.445318 8.347260 7.009249 2.421348 2.803971 2.415491 1.399638 3.692172 1.393362 3.725498 0.000000 5.045654 3.483692 6.001282 4.997521 6.278267 5.796521 2.431320 1.402967 2.449537 3.701029 2.791454 3.719759 2.923808 4.206768 0.000000 7.363857 2.409608 7.290531 8.082926 3.711811 2.767222 4.719524 3.470680 2.592722 5.187665 5.782545 3.388704 1.536679 4.643526 3.654988 0.000000 3.698795 5.735796 5.444980 2.797041 8.486423 7.830636 2.421089 2.803840 4.206642 3.692091 1.399493 5.044955 5.154118 4.842436 2.415510 5.888683 0.000000 4.842137 4.818341 6.279301 4.189053 7.259669 6.846437 2.799858 2.427521 3.719631 4.189316 2.418010 4.855018 4.317858 5.044976 1.394083 4.963324 1.393438 0.000000 1.357613 6.442670 1.225630 3.511533 10.178893 8.832095 2.473167 3.774120 4.262215 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8.466375 9.031307 1.107533 2.140019 4.581670 6.976526 4.445838 2.645267 3.083306 8.686760 6.901552 1.757765 0.000000 12.123389 5.948175 11.417773 13.248810 0.996007 2.399120 9.570525 8.363760 7.079094 9.657593 10.846593 7.253015 5.774000 8.598274 8.692078 4.474332 11.061862 10.057286 11.036365 12.108960 3.273240 1.968799 6.493615 8.940982 7.981088 4.525731 4.740676 12.114856 10.448480 3.481915 3.644126 0.000000 0.6617963 0.1248197 0.1057270 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= 227 227 227 228 228 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9638 LenP2D= 31352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1065.27190935612 -1065.37981346991 -0.107904113786 -1065.55512649541 -0.175313025503 -1064.57433546863 0.980791026780 -1065.67450232282 -1.100166854186 -1065.73277759413 -0.058275271313 -1065.74807622214 -0.015298628008 -1065.75055116565 -0.002474943512 -1065.75084605529 -0.000294889641 -1065.75085706455 -0.000011009256 -1065.75092183144 -0.000064766898 -1065.75091852756 0.000003303884 -1065.75092263563 -0.000004108073 -1065.75092260267 0.000000032960 -1065.75092266397 -0.000000061295 -1065.75092266946 -0.000000005492 -1065.75092266979 -0.000000000327 -1065.75092266987 -0.000000000085 -1065.75092266987 0.000000000002 -1065.75092267 19 1.062522503576e+03 -5.824330950941e+03 2.029434494907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 2818572288 MDV= 2400179855 LenX= 2400179855 LenY= 2400121814 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80541025e+00 7.29549864e-01 -1.23943883e-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 30 31 32 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041655572 -0.005211040 0.010553382 -0.005117220 -0.001740842 -0.026825919 0.025552482 -0.026674244 0.007833861 0.031497218 0.019210873 0.006723135 -0.015934203 0.015409661 -0.019673308 0.001979978 -0.016129246 0.042755293 -0.014773519 0.000912507 -0.003886028 -0.007159861 0.003710025 -0.001853678 0.004602368 -0.022728744 0.007639568 0.005787619 -0.021759656 0.002572514 0.010175308 0.019867301 0.001109932 -0.009792440 -0.001770362 -0.002193172 -0.033012798 0.010140467 0.007387124 0.013226667 -0.004741985 0.003231180 -0.005882873 0.021320656 -0.001771688 0.015999901 0.004807033 0.000093237 0.014912217 0.002708132 0.003435475 -0.016862354 0.002062191 -0.004019583 -0.036508028 -0.025361499 -0.007252706 -0.028230174 0.033476779 -0.009018437 -0.000896127 -0.003826994 -0.003254146 0.016546935 -0.001197742 -0.021582448 -0.004003496 -0.003007613 -0.001026822 0.006832774 -0.002224100 0.001768973 -0.005786307 -0.002796724 -0.002296336 -0.001626701 -0.006107071 0.004915251 0.001167755 -0.001691780 0.007081993 0.007453768 0.000367986 0.001809044 -0.001883183 0.004934502 -0.000850676 -0.001270520 0.005890266 -0.005530604 -0.001664499 0.002083245 -0.007400013 -0.006986259 0.000068014 0.009525602 0.042755293 0.013923244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.78553796101 -1065.78555917214 -0.000021211131 -1065.78555879889 0.000000373250 -1065.78555929799 -0.000000499096 -1065.78555933526 -0.000000037275 -1065.78555934683 -0.000000011564 -1065.78555934737 -0.000000000548 -1065.78555934748 -0.000000000107 -1065.78555934750 -0.000000000021 -1065.78555934755 -0.000000000045 -1065.78555935 10 1.060932617769e+03 -5.736308321541e+03 1.986604667680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 2818572288 MDV= 2400179855 LenX= 2400179855 LenY= 2400121814 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834504 -18.827446 -18.791157 -18.789643 -18.787772 -18.785094 -10.062358 -10.060113 -10.056947 -10.028031 -9.973933 -9.971955 -9.971277 -9.970658 -9.964669 -9.959294 -9.958171 -9.953510 -9.947351 -9.944571 -9.938798 -9.937290 -1.043215 -1.034244 -0.998094 -0.986872 -0.954003 -0.952577 -0.849968 -0.801122 -0.770035 -0.753790 -0.723651 -0.720187 -0.673225 -0.645095 -0.627448 -0.606375 -0.603991 -0.569765 -0.539265 -0.531262 -0.501307 -0.493885 -0.489983 -0.469329 -0.457704 -0.447277 -0.446603 -0.436552 -0.429632 -0.422129 -0.416938 -0.413796 -0.401046 -0.396914 -0.390687 -0.389043 -0.387293 -0.386053 -0.367326 -0.363992 -0.354734 -0.348519 -0.338245 -0.333043 -0.331519 -0.327477 -0.302160 -0.293466 -0.288969 -0.271946 -0.270087 -0.253265 -0.248000 -0.247543 -0.235913 -0.160090 -0.113546 -0.088663 -0.084633 -0.067737 -0.048699 0.008428 0.021226 0.024220 0.045861 0.064598 0.071271 0.084863 0.095833 0.105173 0.112563 0.119125 0.119678 0.126819 0.134124 0.140281 0.148644 0.152409 0.156319 0.165956 0.172300 0.174759 0.179749 0.185997 0.198177 0.205391 0.209486 0.214844 0.216194 0.230481 0.238082 0.241870 0.245704 0.253082 0.258150 0.262479 0.270660 0.277395 0.283261 0.287949 0.298153 0.303544 0.305099 0.315655 0.316165 0.324269 0.332749 0.334990 0.338335 0.347710 0.349741 0.359296 0.366235 0.374376 0.379057 0.381101 0.392677 0.402222 0.404522 0.407368 0.416480 0.427097 0.439007 0.441199 0.446270 0.456507 0.466353 0.467820 0.478177 0.490758 0.508497 0.517179 0.523032 0.544451 0.554200 0.572386 0.576789 0.588360 0.597550 0.601213 0.610918 0.612363 0.633401 0.650358 0.662115 0.673298 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85917 0.95869 0.88859 1.18441 1.03779 1.18696 0.35555 0.19560 0.42225 1.13254 0.85914 0.97449 0.88020 1.33582 1.03564 0.99453 0.43767 0.26641 0.31331 1.13256 0.85909 0.98206 0.85686 1.30625 1.05548 1.00350 0.42220 0.22904 0.32880 1.13256 0.85909 0.98208 0.85617 1.14124 1.18928 1.03584 0.25980 0.36065 0.35822 1.13238 0.85936 0.95567 0.88908 0.99618 1.18742 1.25937 0.21250 0.40918 0.50775 1.13255 0.85916 0.97744 0.85401 1.29797 1.05425 1.02170 0.46023 0.20469 0.37893 1.17432 0.81365 0.74702 0.51369 0.92366 0.89756 0.79064 -0.18740 -0.04483 0.16525 1.17435 0.81374 0.75095 0.48239 0.90168 0.90429 0.79448 -0.21038 -0.04432 0.16688 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0.84429 0.89936 0.95745 0.06424 0.12874 0.23648 1.17471 0.81395 0.80926 0.24646 0.83294 0.87679 0.70385 0.08388 0.09364 0.17855 0.51681 0.21613 0.50792 0.20684 0.50521 0.17814 0.50064 0.22420 0.50834 0.23627 0.50858 0.20886 0.51350 0.23965 0.50602 0.22979 0.49829 0.21213 0.47196 0.14648 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 30 31 32 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.221475 -0.229748 -0.175843 -0.174940 -0.408885 -0.240940 0.206440 0.265950 0.197649 0.098440 0.091741 -0.371127 0.127126 -0.432216 -0.369549 -0.517869 -0.366340 -0.240512 0.107698 0.104781 -0.500568 0.185959 0.267056 0.285245 0.316643 0.275159 0.255386 0.282566 0.246850 0.264182 0.289584 0.381559 0.00000 -2.58158618e+00 8.45935652e-01 -1.38109398e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5617 2.1502 -0.0004 6.9050 -152.4528 -128.0221 -124.7636 9.8439 -10.2201 -0.2042 -17.3733 7.0574 10.3159 9.8439 -10.2201 -0.2042 -353.1160 60.7309 10.3353 22.9749 5.2656 2.1638 4.1150 3.8145 -18.6395 10.6601 -9252.3065 -1753.8513 -438.8553 -107.3731 -152.0165 -360.1500 281.6221 39.6068 332.9978 -2186.1513 -1637.0570 -362.1360 145.4674 -64.2053 -97.1031 0 -1065.7855593 4.024E-9 3.27E-5 -12.9166449,5.247022,7.6696229,7.3187313,-7.5984176,-0.1518411 C01 [X(C16H10O6)] -2.5815862 0.8459357 -0.0001381 @ 0.000007710 0.000027473 -0.000006955 0.000067157 -0.000018276 0.000011844 -0.000008763 0.000032956 -0.000005120 -0.000009052 -0.000002735 -0.000017173 0.000024471 -0.000023059 -0.000014821 -0.000008793 -0.000054138 -0.000016634 -0.000067579 0.000026184 -0.000031078 0.000086052 0.000038602 -0.000031235 -0.000018624 -0.000033726 0.000044309 0.000023107 0.000000338 0.000022695 0.000024094 -0.000027201 0.000003999 -0.000034981 0.000061842 -0.000047717 -0.000055040 0.000033982 -0.000054821 0.000027752 -0.000001918 0.000019853 -0.000042276 -0.000055404 0.000041202 0.000050282 0.000040186 -0.000066463 -0.000005257 0.000010303 -0.000005937 0.000024077 0.000002590 -0.000007513 0.000010861 -0.000050047 -0.000025642 0.000006304 -0.000020032 0.000052452 -0.000073094 -0.000073332 -0.000008190 0.000016343 0.000092986 0.000055372 -0.000007366 -0.000005961 0.000020607 -0.000009430 0.000001144 0.000009036 -0.000017044 0.000005076 -0.000012916 -0.000016878 -0.000024286 0.000045847 -0.000003817 -0.000039057 0.000024532 -0.000009123 0.000007537 -0.000009315 0.000000640 0.000006690 0.000002434 0.000007906 0.000015800 -0.000003435 0.000007811 0.000022795 0.000017816 0.000002546 0.000002688 -0.000007033 288.1675999999998 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146799 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16482.inp" -scrdir="/scratch/" chk=000146799-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 000146799 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000142 0.000046 0.060283 0.015823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.954830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.9854887525 240 568 240 77 77 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 32 32 32 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.296938 0.000000 2.291573 7.555029 0.000000 2.292554 7.801238 4.583674 0.000000 11.408693 5.051758 10.842897 12.435247 0.000000 10.172259 4.877061 9.285597 11.505824 2.321185 0.000000 2.877499 4.429974 3.703695 3.704176 8.786415 7.805014 0.000000 4.327921 2.992167 4.925277 4.926338 7.535465 6.762744 1.450424 0.000000 5.181978 2.434918 5.153884 6.188747 6.307502 5.359976 2.496984 1.455209 0.000000 2.485681 5.197950 2.427973 4.153280 8.969622 7.688076 1.433392 2.500244 2.866342 0.000000 2.492773 5.387533 4.159813 2.430457 10.022650 9.167589 1.435560 2.499350 3.815031 2.481814 0.000000 4.925068 3.663590 4.297449 6.411409 6.613241 5.252580 2.830525 2.469255 1.411119 2.439442 4.266001 0.000000 6.676290 1.267320 6.620848 7.527415 4.949014 4.316090 3.909435 2.606794 1.511425 4.375701 5.104855 2.506683 0.000000 3.760025 4.890630 2.883130 5.553575 7.990570 6.526125 2.457428 2.868813 2.473405 1.401107 3.763821 1.415478 3.831161 0.000000 5.155456 2.849324 6.162795 5.130932 7.790898 7.388440 2.470959 1.437147 2.551780 3.790655 2.835934 3.812140 3.078591 4.304279 0.000000 7.675611 2.424235 7.206831 8.793556 3.743193 2.883723 5.102139 3.966300 2.615613 5.234781 6.411866 2.920070 1.534582 4.327516 4.589795 0.000000 3.769315 5.286901 5.562051 2.889505 10.178221 9.597302 2.464392 2.873018 4.327311 3.767460 1.403060 5.130698 5.332529 4.921489 2.453419 6.780115 0.000000 4.934684 4.174174 6.418503 4.307940 9.141484 8.787653 2.836388 2.471280 3.824087 4.269688 2.441920 4.938975 4.478441 5.129305 1.400102 5.985995 1.419907 0.000000 1.429440 6.673053 1.242830 3.624588 10.381664 8.999921 2.546188 3.872499 4.354122 1.488285 2.918598 3.790772 5.862357 2.484026 5.016870 6.664207 4.321441 5.190124 0.000000 1.442515 6.820275 3.634964 1.241243 11.319394 10.315999 2.542432 3.866865 5.039293 2.914574 1.483571 5.182266 6.432454 4.315548 4.319064 7.639609 2.479600 3.788752 2.537862 0.000000 9.095811 2.766614 8.730971 10.043363 2.404566 2.475682 6.409163 5.133818 3.944176 6.697172 7.625033 4.444155 2.549253 5.853890 5.426376 1.536495 7.790424 6.798727 8.148771 8.939234 0.000000 10.173919 4.197798 9.532527 11.307843 1.399090 1.252085 7.619863 6.436401 5.125405 7.710383 8.911987 5.316187 3.860504 6.683668 6.860548 2.524026 9.184382 8.248028 9.104382 10.160083 1.514670 0.000000 5.877042 3.943214 4.934064 7.474153 5.952573 4.380768 3.922673 3.464888 2.172628 3.414290 5.358004 1.092519 2.694405 2.156495 4.714893 2.493524 6.204769 5.928283 4.640035 6.238792 4.007392 4.614431 0.000000 4.081136 5.831637 2.553628 6.131665 8.427683 6.770451 3.442942 3.962998 3.464438 2.154517 4.634475 2.191028 4.697583 1.094228 5.398153 4.927431 5.882317 6.190936 2.663801 4.928748 6.459131 7.096699 2.494061 0.000000 6.220826 2.088248 7.087381 6.201298 7.053083 6.896742 3.456852 2.178565 2.777431 4.671292 3.926558 4.174212 2.719729 4.950223 1.090728 4.203629 3.442894 2.167404 5.988902 5.409607 4.767528 6.240393 4.903611 6.032569 0.000000 7.765229 3.083785 7.080249 9.048515 3.977483 2.481293 5.357299 4.363698 2.950714 5.294669 6.721932 2.901020 2.171018 4.240779 5.141929 1.109435 7.214089 6.522867 6.658794 7.862342 2.162511 2.600703 2.233399 4.688449 4.849534 0.000000 7.511371 3.212639 6.881871 8.766760 4.065794 3.186797 5.122853 4.160786 2.811894 5.081763 6.462591 2.792636 2.178746 4.086167 4.941224 1.105796 6.954764 6.290508 6.435268 7.592595 2.186188 2.927720 2.257808 4.569586 4.700057 1.766286 0.000000 4.089158 6.292731 6.138637 2.560038 11.219216 10.684332 3.448613 3.967614 5.421644 4.635858 2.155629 6.191547 6.407575 5.880803 3.450182 7.865264 1.094664 2.198970 4.930603 2.658239 8.842091 10.252504 7.272969 6.785539 4.355042 8.304892 8.034672 0.000000 5.903022 4.570600 7.489837 4.971350 9.505549 9.372433 3.930828 3.458094 4.708626 5.364111 3.430224 5.918179 5.119906 6.199801 2.160333 6.628224 2.179100 1.094441 6.255189 4.657531 7.247913 8.729516 6.861599 7.269717 2.491756 7.225700 7.002294 2.531164 0.000000 9.365534 3.049255 9.113156 10.200196 2.522949 3.262766 6.663921 5.372343 4.319628 7.041244 7.803522 4.921343 2.974920 6.289553 5.527850 2.204589 7.879012 6.840458 8.485601 9.137203 1.103336 2.148506 4.583664 6.934514 4.821011 3.083738 2.476941 8.897139 7.213632 0.000000 9.315291 2.398258 9.141213 10.083272 2.777937 3.071618 6.533522 5.170758 4.146159 6.988332 7.654038 4.871450 2.648702 6.277970 5.239197 2.176282 7.668750 6.567697 8.466376 9.031307 1.107533 2.140019 4.581670 6.976525 4.445839 2.645267 3.083307 8.686760 6.901551 1.757765 0.000000 12.123389 5.948174 11.417773 13.248810 0.996006 2.399120 9.570525 8.363760 7.079094 9.657593 10.846593 7.253015 5.774000 8.598274 8.692078 4.474332 11.061861 10.057286 11.036365 12.108959 3.273241 1.968799 6.493615 8.940982 7.981088 4.525732 4.740677 12.114856 10.448480 3.481914 3.644126 0.000000 C16H10O6 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:18,15,17,12,14,16,21,9,8,11,10,13,22,7,20,19,2,5,6,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1,21.1/rA:32OO1O1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9;s2s9;s10s12;s8;s13;s11;s15s17;s1s3s10;s1s4s11;s16;s5s6s21;s12;s14;s15;s16;s16;s17;s18;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6617963 0.1248197 0.1057270 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= 11628 NPrTT= 61218 LenC2= 9638 LenP2D= 31352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1065.31914466859 -1065.36741108021 -0.048266411623 -1065.45810363436 -0.090692554146 -1063.18535656332 2.272747071037 -1065.44586374796 -2.260507184643 -1063.91537464302 1.530489104948 -1065.71158556518 -1.796210922164 -1065.67390523643 0.037680328749 -1065.73382868729 -0.059923450857 -1065.78497796352 -0.051149276229 -1065.78543869226 -0.000460728746 -1065.78564870355 -0.000210011287 -1065.78568309990 -0.000034396346 -1065.78568717923 -0.000004079333 -1065.78555514921 0.000132030019 -1065.78555304367 0.000002105536 -1065.78555570958 -0.000002665905 -1065.78555566380 0.000000045776 -1065.78555572126 -0.000000057456 -1065.78555572573 -0.000000004476 -1065.78555572599 -0.000000000258 -1065.78555572602 -0.000000000024 -1065.78555572605 -0.000000000031 -1065.78555573 23 1.060932480738e+03 -5.736308073964e+03 1.986604548748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206052. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 9.69D+02 2.40D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 3.92D+02 4.10D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.27D+00 2.01D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 1.22D-03 3.12D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 4.16D-07 5.34D-05. 23 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 3.28D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 7.61D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.241 1.280 229.384 1.866 2.219 83.304 587.640 -23.491 591.443 9.619 5.481 138.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2616.500S 2017-07-20T14:26:21.000+02:00 -18.83450 -18.82744 -18.79116 -18.78964 -18.78777 -18.78509 -10.06236 -10.06011 -10.05695 -10.02803 -9.97394 -9.97196 -9.97128 -9.97066 -9.96467 -9.95930 -9.95818 -9.95352 -9.94736 -9.94458 -9.93880 -9.93729 -1.04321 -1.03424 -0.99809 -0.98688 -0.95400 -0.95257 -0.84997 -0.80113 -0.77004 -0.75379 -0.72365 -0.72019 -0.67322 -0.64509 -0.62745 -0.60638 -0.60399 -0.56977 -0.53927 -0.53126 -0.50131 -0.49389 -0.48999 -0.46933 -0.45770 -0.44728 -0.44660 -0.43655 -0.42963 -0.42213 -0.41694 -0.41380 -0.40105 -0.39692 -0.39069 -0.38904 -0.38729 -0.38605 -0.36733 -0.36399 -0.35474 -0.34852 -0.33825 -0.33305 -0.33152 -0.32748 -0.30216 -0.29347 -0.28897 -0.27195 -0.27008 -0.25327 -0.24800 -0.24754 -0.23592 -0.16009 -0.11355 -0.08866 -0.08463 -0.06774 -0.04870 0.00843 0.02123 0.02422 0.04586 0.06459 0.07127 0.08485 0.09583 0.10516 0.11256 0.11913 0.11968 0.12681 0.13412 0.14028 0.14864 0.15241 0.15632 0.16595 0.17230 0.17475 0.17973 0.18598 0.19817 0.20538 0.20948 0.21484 0.21620 0.23049 0.23806 0.24186 0.24570 0.25308 0.25814 0.26247 0.27063 0.27738 0.28327 0.28795 0.29816 0.30355 0.30508 0.31563 0.31616 0.32427 0.33275 0.33499 0.33834 0.34771 0.34971 0.35930 0.36623 0.37437 0.37905 0.38108 0.39267 0.40219 0.40451 0.40735 0.41648 0.42709 0.43900 0.44120 0.44625 0.45647 0.46634 0.46780 0.47815 0.49075 0.50851 0.51718 0.52302 0.54445 0.55419 0.57242 0.57680 0.58835 0.59752 0.60122 0.61090 0.61236 0.63340 0.65036 0.66215 0.67331 0.68281 0.70427 0.72139 0.73968 0.75398 0.75780 0.76400 0.77628 0.79018 0.80729 0.80828 0.82053 0.83509 0.85373 0.85543 0.88461 0.89708 0.90038 0.90949 0.92343 0.93345 0.94952 0.95503 0.96523 0.97145 0.98654 1.00019 1.02409 1.03011 1.08311 1.10344 1.10937 1.13367 1.15033 1.15943 1.18397 1.19570 1.20932 1.22225 1.30983 1.33842 1.38191 1.43327 1.44448 1.55242 1.57655 1.66415 1.67253 1.69639 1.72733 22.21652 22.38113 22.44405 22.45772 22.49689 22.50899 22.55530 22.57154 22.59130 22.61403 22.64044 22.64577 22.69226 22.69983 22.73600 22.76215 41.43431 41.46737 41.50828 41.51380 41.52526 41.53510 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 30 31 32 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.221461 -0.229731 -0.175828 -0.174947 -0.408898 -0.240948 0.206430 0.266066 0.198045 0.098180 0.091780 -0.371429 0.126983 -0.432147 -0.369537 -0.517827 -0.366431 -0.240499 0.107724 0.104813 -0.500531 0.185984 0.267095 0.285229 0.316638 0.275152 0.255363 0.282590 0.246840 0.264169 0.289573 0.381559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.221461 -0.229731 -0.175828 -0.174947 -0.027339 -0.240948 0.206430 0.266066 0.198045 0.098180 0.091780 -0.104334 0.126983 -0.146918 -0.052899 0.012688 -0.083841 0.006342 0.107724 0.104813 0.053212 0.185984 0.00000 -2.48522262e+00 1.02884452e+00 3.81803225e-01 2.98241421e+02 1.28015062e+00 2.29384161e+02 1.86614623e+00 2.21854138e+00 8.33036814e+01 -9.7279 -2.4531 -0.0004 0.0002 0.0011 1.9143 15.0989 21.7869 40.9601 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 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|A|A|A|A|A|A|A|A|A 15.0893 21.7418 40.9574 51.8629 62.0984 70.8858 120.8873 130.4806 172.1004 172.6432 200.5211 201.0313 259.2855 285.9880 314.3268 332.8671 376.7195 394.4927 416.0775 443.1417 463.7286 467.5757 497.1390 506.8734 512.3633 559.6540 572.2575 578.1206 598.6703 639.6275 642.8796 650.3552 659.5223 708.9018 724.7739 746.6769 781.8233 791.5711 804.6515 833.2912 846.5661 876.2366 897.0339 916.3615 924.4716 977.2765 996.9489 1011.1634 1016.2216 1020.4131 1055.8614 1058.4752 1091.2437 1107.5482 1147.3304 1156.5333 1180.1311 1199.4845 1221.0829 1234.3483 1243.7709 1261.1506 1286.7749 1316.5524 1361.3896 1372.3986 1382.5453 1419.1507 1425.9730 1440.2486 1445.2624 1461.4173 1520.7701 1570.0633 1581.6610 1592.4149 1612.4182 1646.0421 1660.5065 1683.3977 2980.2619 3008.0408 3040.3911 3077.9791 3151.5100 3161.1628 3169.9272 3180.6299 3195.3353 3513.6795 8.5499 8.1981 6.5203 7.5492 5.6101 5.5759 2.5233 13.4048 6.4030 4.8163 6.2722 5.4375 5.1246 7.7215 10.1637 7.2683 10.9607 10.0838 4.8100 5.8150 3.2779 4.7370 5.8627 2.7526 3.4275 6.1450 4.0412 5.2693 4.2625 3.5487 5.7228 1.7296 6.2080 3.9798 5.8335 6.4325 2.8657 5.3681 1.7671 7.7508 1.9929 1.5047 4.0411 5.1601 10.5635 1.3938 1.4740 2.9188 3.1417 1.3779 4.1978 2.9701 2.1058 2.2783 1.7999 1.5538 1.8462 1.4110 2.1292 1.5886 1.7042 1.3473 2.2113 1.7819 3.3035 2.2255 4.1440 3.0124 6.1192 1.1336 1.1680 2.0982 4.7548 6.3743 6.7396 7.3642 8.1783 12.5695 8.1620 12.7058 1.0628 1.0645 1.0952 1.0961 1.0886 1.0895 1.0955 1.0950 1.0954 1.0640 0.0011 0.0023 0.0064 0.0120 0.0127 0.0165 0.0217 0.1345 0.1117 0.0846 0.1486 0.1295 0.2030 0.3721 0.5916 0.4745 0.9165 0.9246 0.4906 0.6728 0.4153 0.6102 0.8537 0.4167 0.5301 1.1340 0.7797 1.0376 0.9001 0.8554 1.3935 0.4310 1.5910 1.1784 1.8055 2.1130 1.0320 1.9817 0.6741 3.1709 0.8415 0.6807 1.9159 2.5530 5.3192 0.7843 0.8632 1.7583 1.9116 0.8453 2.7573 1.9605 1.4775 1.6466 1.3960 1.2245 1.5149 1.1961 1.8705 1.4261 1.5532 1.2626 2.1573 1.8197 3.6074 2.4697 4.6669 3.5746 7.3311 1.3854 1.4374 2.6403 6.4790 9.2581 9.9337 11.0024 12.5276 20.0654 13.2595 21.2141 5.5617 5.6748 5.9652 6.1184 6.3704 6.4145 6.4859 6.5268 6.5898 7.7394 0.3224 1.6852 3.5411 0.9903 4.8691 0.6445 0.7290 0.3826 8.4104 1.7662 8.6347 3.2449 1.0929 2.1350 0.8440 9.5038 5.0405 10.1179 0.8437 9.6044 4.6488 24.8128 9.0483 5.1205 65.7741 12.5120 8.1559 33.1235 9.2914 5.1403 11.1350 97.2233 21.2284 1.1448 10.3726 17.0511 51.0172 1.0190 5.8142 1.7583 39.6011 21.3854 11.3838 41.0537 293.0789 0.1364 4.9979 7.3062 54.0686 2.4934 9.3188 470.8080 29.7116 7.5509 23.8095 8.2998 3.9342 17.7918 41.7298 43.1395 122.0648 51.0913 154.0554 108.7916 28.3472 61.6184 11.8990 23.0389 5.3688 2.7437 63.7023 12.7445 52.6795 23.9414 24.5968 122.0795 30.2698 259.0385 192.5174 332.1472 36.9605 27.0390 4.6418 5.8203 5.5085 1.3360 5.2495 3.6620 16.2755 31.9934 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.07 0.01 -0.03 -0.29 0.01 0.00 -0.08 -0.01 0.01 0.23 0.04 0.09 0.14 -0.05 -0.11 0.37 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.00 -0.01 -0.15 0.00 0.00 -0.07 -0.01 0.00 0.08 0.01 -0.01 -0.19 0.01 -0.01 -0.20 0.01 -0.01 -0.15 -0.01 -0.01 -0.02 0.01 0.02 -0.11 -0.01 0.00 0.13 -0.02 0.00 0.08 0.00 0.00 -0.03 -0.01 0.01 0.14 0.02 0.04 -0.11 0.00 0.00 0.15 0.01 -0.01 -0.24 0.01 -0.01 -0.19 -0.01 -0.01 -0.06 -0.03 -0.03 -0.07 0.03 0.06 -0.09 -0.02 0.01 0.20 -0.02 0.00 0.11 0.12 0.20 -0.18 -0.05 -0.08 -0.24 0.02 0.05 0.33 -0.01 -0.03 -0.07 0.02 0.11 0.24 -0.05 -0.01 -0.04 0.02 -0.05 -0.09 -0.05 0.04 -0.31 0.06 -0.27 0.34 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