Gaussian 09 GINC-KIMIK2024 CBGUSER 000260193 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6118.inp" -scrdir="/scratch/" chk=000260193.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260193 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 3 4 9 13 5 14 15 7 8 6 16 9 17 10 20 11 21 18 19 12 22 12 23 24 25 26 27 1.4632 1.376 1.4519 1.4376 1.4954 1.1057 1.1057 1.3998 1.4117 1.3337 1.0943 1.4969 1.0946 1.4007 1.0832 1.39 1.0867 1.106 1.1059 1.3951 1.0901 1.4042 1.0901 1.0864 1.0977 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 1 1 1 5 5 14 1 1 7 3 3 6 5 5 9 4 4 10 4 4 11 2 2 2 6 6 18 7 7 12 8 8 12 10 10 11 2 2 2 25 25 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 13 5 14 15 14 15 15 7 8 8 6 16 16 9 17 17 10 20 20 11 21 21 6 18 19 18 19 19 12 22 22 12 23 23 11 24 24 25 26 27 26 27 27 118.0373 113.3544 103.2969 108.4751 108.479 112.7008 112.7066 110.7627 125.5218 112.5536 121.9246 122.7752 113.9545 123.2703 122.9556 123.3198 113.7246 118.1744 121.954 119.8717 118.4765 119.5107 122.0128 103.8336 109.0732 109.0616 112.3954 112.3981 109.8402 120.8899 119.2031 119.9071 120.5991 119.7151 119.6858 119.9355 120.2341 119.8304 102.4842 110.7717 110.7754 110.5868 110.5865 111.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 13 13 13 9 9 9 1 1 14 14 15 15 1 1 8 8 1 1 7 7 3 3 16 16 5 5 5 17 17 17 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 4 4 9 9 9 13 13 13 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 7 8 6 18 19 25 26 27 6 16 6 16 6 16 10 20 10 20 11 21 11 21 9 17 9 17 2 18 19 2 18 19 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 179.9718 -60.2226 60.1577 0.0399 -179.966 -179.9264 -59.9058 60.0556 -179.9783 62.0421 -61.9974 -179.9629 0.0371 63.1761 -116.824 -63.0944 116.9056 179.9932 -0.0057 -0.0003 -179.9993 -179.9939 0.0057 0.0004 179.9999 -179.9956 0.0046 0.0045 -179.9954 179.9987 62.2585 -62.2735 -0.0014 -117.7416 117.7263 0.0 179.9998 179.999 -0.0012 -0.0002 -179.9989 -179.9997 0.0016 0.0002 -179.9993 -179.9996 0.0008 -0.0001 179.9995 179.9986 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 28756 LenC2= 4884 LenP2D= 16265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.40D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00188 0.00506 0.01020 0.01184 0.01745 0.01832 0.01954 0.02026 0.02048 0.02080 0.02090 0.02107 0.02113 0.02132 0.02155 0.02236 0.03127 0.06252 0.06577 0.06829 0.07320 0.09768 0.10508 0.10820 0.11360 0.13714 0.13959 0.15028 0.15066 0.15729 0.15972 0.15996 0.16008 0.16022 0.16122 0.16211 0.16991 0.20728 0.21067 0.22001 0.22005 0.22143 0.22701 0.23480 0.24818 0.25608 0.27313 0.32868 0.32907 0.33118 0.33245 0.33511 0.33850 0.33916 0.34251 0.34360 0.34429 0.34787 0.34936 0.35069 0.35258 0.35345 0.35705 0.37156 0.40279 0.40603 0.40949 0.42475 0.45925 0.46082 0.47161 0.54611 0.58975 1.59959 RFO step: Lambda=-3.37243573D-08. 1 2 3 0.00114504 0.00000151 0.00000000 0.00000079 0.00000002 0.00000002 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 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 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 2.79565 2.65650 2.77841 2.76171 2.84097 2.09554 2.10189 2.67955 2.67992 2.56199 2.07657 2.84467 2.07757 2.67449 2.06758 2.66112 2.06823 2.10243 2.11008 2.66734 2.07133 2.67891 2.07084 2.06924 2.08097 2.10003 2.10139 2.04826 1.95351 1.87316 1.92531 1.89319 1.93952 1.93706 1.89522 2.17428 2.01013 2.09877 2.15943 2.01667 2.10683 2.17276 2.10478 2.00542 2.08122 2.11734 2.08460 2.09024 2.07007 2.12287 1.87851 1.93527 1.90340 1.93744 1.92678 1.88256 2.11026 2.07882 2.09410 2.10435 2.08323 2.09561 2.08153 2.10088 2.10077 1.85371 1.94925 1.94758 1.90734 1.90868 1.89648 3.06600 -1.10182 0.97192 0.04159 -3.10358 3.07411 -1.08691 0.98355 -3.12325 1.08199 -1.04461 2.29437 -0.87083 0.18797 -2.97723 -1.92292 1.19506 3.13983 0.00474 0.00199 -3.13310 -3.13984 0.00023 -0.00166 3.13841 3.06081 -0.05669 -0.05600 3.10968 2.38138 0.26057 -1.82615 -0.78308 -2.90389 1.29258 -0.00052 -3.14055 3.13469 -0.00535 -0.00015 3.14119 -3.14018 0.00116 -0.00126 -3.14088 3.13876 -0.00086 0.00160 3.14122 -3.13974 -0.00011 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00009 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00007 -0.00006 0.00013 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00002 0.00004 -0.00001 0.00002 -0.00039 -0.00040 -0.00038 0.00019 0.00021 0.00096 0.00095 0.00086 -0.00006 -0.00008 -0.00004 0.00077 0.00079 0.00079 0.00081 0.00070 0.00073 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00019 0.00009 0.00016 0.00007 -0.00074 -0.00069 -0.00066 -0.00065 -0.00060 -0.00057 0.00005 -0.00003 0.00007 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00011 0.00006 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00007 0.00001 -0.00004 -0.00016 -0.00001 -0.00005 -0.00007 -0.00003 -0.00003 0.00003 -0.00003 -0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00007 -0.00009 0.00007 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00007 0.00002 -0.00009 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00015 0.00019 0.00007 -0.00012 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00035 -0.00035 -0.00040 0.00081 0.00047 0.00097 0.00085 0.00101 -0.00032 -0.00034 -0.00037 0.00016 0.00020 0.00022 0.00026 0.00028 0.00031 -0.00021 -0.00017 0.00015 0.00019 0.00034 0.00021 0.00001 -0.00012 0.00004 0.00000 0.00000 -0.00003 -0.00014 -0.00021 -0.00014 -0.00011 -0.00018 -0.00011 -0.00017 0.00001 -0.00021 -0.00003 -0.00015 -0.00003 -0.00002 0.00011 0.00003 0.00009 -0.00015 -0.00009 0.00013 0.00008 0.00001 -0.00005 0.00007 0.00010 -0.00006 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00004 0.00006 -0.00010 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00007 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00014 0.00015 0.00010 -0.00010 0.00007 -0.00007 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00004 0.00006 -0.00005 0.00001 -0.00075 -0.00075 -0.00078 0.00100 0.00068 0.00193 0.00180 0.00187 -0.00038 -0.00042 -0.00041 0.00093 0.00099 0.00101 0.00107 0.00098 0.00104 -0.00022 -0.00020 0.00012 0.00014 0.00031 0.00020 0.00000 -0.00011 0.00023 0.00009 0.00016 0.00003 -0.00088 -0.00091 -0.00080 -0.00075 -0.00078 -0.00068 -0.00012 -0.00002 -0.00014 -0.00004 -0.00012 -0.00001 -0.00001 0.00010 0.00000 0.00005 -0.00010 -0.00005 0.00012 0.00007 0.00001 -0.00004 2.79572 2.65660 2.77835 2.76171 2.84095 2.09554 2.10186 2.67952 2.67986 2.56201 2.07653 2.84461 2.07753 2.67443 2.06752 2.66110 2.06820 2.10248 2.11005 2.66730 2.07131 2.67883 2.07082 2.06921 2.08093 2.10001 2.10135 2.04828 1.95355 1.87322 1.92521 1.89320 1.93954 1.93705 1.89523 2.17428 2.01015 2.09875 2.15950 2.01661 2.10683 2.17276 2.10474 2.00546 2.08122 2.11735 2.08460 2.09025 2.07009 2.12284 1.87837 1.93542 1.90350 1.93734 1.92685 1.88249 2.11027 2.07884 2.09407 2.10435 2.08323 2.09561 2.08152 2.10087 2.10079 1.85372 1.94917 1.94762 1.90740 1.90864 1.89650 3.06525 -1.10257 0.97114 0.04259 -3.10290 3.07604 -1.08511 0.98541 -3.12363 1.08158 -1.04502 2.29530 -0.86984 0.18898 -2.97617 -1.92194 1.19610 3.13961 0.00454 0.00211 -3.13296 -3.13953 0.00044 -0.00166 3.13831 3.06104 -0.05660 -0.05584 3.10971 2.38050 0.25966 -1.82696 -0.78383 -2.90467 1.29190 -0.00064 -3.14057 3.13455 -0.00539 -0.00027 3.14117 -3.14019 0.00126 -0.00126 -3.14083 3.13866 -0.00091 0.00172 3.14129 -3.13972 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.004766 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.483553e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 3 4 9 13 5 14 15 7 8 6 16 9 17 10 20 11 21 18 19 12 22 12 23 24 25 26 27 1.4794 1.4058 1.4703 1.4614 1.5034 1.1089 1.1123 1.418 1.4182 1.3557 1.0989 1.5053 1.0994 1.4153 1.0941 1.4082 1.0945 1.1126 1.1166 1.4115 1.0961 1.4176 1.0958 1.095 1.1012 1.1113 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 1 1 1 5 5 14 1 1 7 3 3 6 5 5 9 4 4 10 4 4 11 2 2 2 6 6 18 7 7 12 8 8 12 10 10 11 2 2 2 25 25 26 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 13 5 14 15 14 15 15 7 8 8 6 16 16 9 17 17 10 20 20 11 21 21 6 18 19 18 19 19 12 22 22 12 23 23 11 24 24 25 26 27 26 27 27 117.3564 111.9279 107.3241 110.3124 108.4718 111.1265 110.9852 108.588 124.5769 115.1719 120.2509 123.7264 115.5469 120.7127 124.49 120.5949 114.9021 119.2452 121.3149 119.4389 119.762 118.6064 121.6315 107.6309 110.8829 109.0566 111.0071 110.3965 107.8628 120.9088 119.1078 119.9834 120.5701 119.3603 120.0696 119.2629 120.3717 120.3653 106.21 111.6837 111.5879 109.2827 109.3596 108.6604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 13 13 13 9 9 9 1 1 14 14 15 15 1 1 8 8 1 1 7 7 3 3 16 16 5 5 5 17 17 17 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 4 4 9 9 9 13 13 13 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 14 15 7 8 6 18 19 25 26 27 6 16 6 16 6 16 10 20 10 20 11 21 11 21 9 17 9 17 2 18 19 2 18 19 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 175.6687 -63.1296 55.6871 2.383 -177.8221 176.1337 -62.2754 56.3532 -178.9489 61.9937 -59.8517 131.4579 -49.8949 10.7698 -170.583 -110.1752 68.472 179.8989 0.2718 0.1138 -179.5133 -179.8994 0.0134 -0.0949 179.8179 175.3715 -3.2483 -3.2088 178.1714 136.4429 14.9293 -104.631 -44.8669 -166.3805 74.0592 -0.0299 -179.9405 179.6043 -0.3064 -0.0087 179.9766 -179.9188 0.0666 -0.0721 -179.9593 179.8378 -0.0494 0.0916 179.9787 -179.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.915428 0.000000 1.463249 4.784887 0.000000 1.376035 7.166079 2.434631 0.000000 2.320328 3.605230 1.495420 3.626335 0.000000 3.605752 2.321209 2.484799 4.845055 1.333661 0.000000 2.468036 7.610512 2.881159 1.399806 4.329359 5.349298 0.000000 2.318745 8.222039 3.677368 1.411723 4.617347 5.920973 2.458129 0.000000 4.786628 1.451928 3.881192 6.113272 2.488214 1.496867 6.762145 7.038692 0.000000 3.705100 9.007413 4.279168 2.402683 5.712733 6.749982 1.400686 2.807911 8.158697 0.000000 3.603469 9.514434 4.837750 2.407565 5.923729 7.197681 2.814906 1.390016 8.377955 2.423409 0.000000 4.148019 9.869601 5.085239 2.778066 6.389223 7.559708 2.431971 2.427106 8.877124 1.395061 1.404156 0.000000 7.171419 1.437570 6.139090 8.469395 4.853133 3.654296 8.995271 9.444650 2.414445 10.395284 10.772535 11.207604 0.000000 2.095009 5.024375 1.105695 2.713582 2.176019 2.873474 2.827253 4.010714 4.291761 4.169220 5.030880 5.101043 6.404738 0.000000 2.095052 5.023842 1.105684 2.713178 2.176081 2.873049 2.826912 4.010148 4.291550 4.168734 5.030224 5.100419 6.404800 1.819858 0.000000 2.315400 4.122256 2.182312 3.689129 1.094269 2.139458 4.684970 4.376358 2.769332 5.995062 5.753071 6.446705 5.174321 2.925924 2.926420 0.000000 4.126551 2.320537 2.765798 5.198243 2.140258 1.094629 5.423671 6.421379 2.181126 6.801928 7.603337 7.773226 3.758057 2.903893 2.902973 3.126495 0.000000 5.014136 2.093005 4.284724 6.355808 2.867383 2.173749 7.106973 7.169728 1.105950 8.482095 8.525705 9.113711 2.670319 4.567763 4.915085 2.893953 2.926944 0.000000 5.013987 2.092857 4.284869 6.355499 2.867515 2.173780 7.106893 7.169085 1.105948 8.481876 8.525021 9.113221 2.671309 4.915394 4.567978 2.894118 2.926888 1.810110 0.000000 2.779817 7.054458 2.604239 2.176592 4.097021 4.902918 1.083156 3.446552 6.379728 2.155555 3.898000 3.408906 8.474946 2.368400 2.368382 4.691185 4.777243 6.809974 6.810192 0.000000 2.496035 8.129074 3.958721 2.164509 4.569885 5.903536 3.431335 1.086658 6.837853 3.894237 2.171268 3.424010 9.249409 4.424846 4.424320 4.078097 6.566066 6.874803 6.873986 4.332551 0.000000 4.609091 9.524886 4.945531 3.391503 6.428559 7.345251 2.154081 3.897965 8.803116 1.090063 3.411571 2.156586 10.942224 4.709022 4.708609 6.837474 7.248289 9.178332 9.178243 2.472040 4.984296 0.000000 4.467967 10.370013 5.793352 3.400567 6.764805 8.070969 3.904947 2.150018 9.167748 3.408619 1.090078 2.162407 11.578765 6.026260 6.025555 6.462909 8.552607 9.255842 9.254988 4.988005 2.506531 4.308191 0.000000 5.233769 10.937392 6.152824 3.864499 7.472912 8.632612 3.415330 3.407188 9.960295 2.157055 2.160946 1.086434 12.283579 6.125505 6.124855 7.529070 8.814376 10.195264 10.194731 4.303418 4.320490 2.485625 2.484444 0.000000 7.903816 1.988407 6.750632 9.147749 5.592505 4.305956 9.540339 10.209769 3.293483 10.929700 11.502160 11.834383 1.097688 6.923922 6.923598 6.053286 4.142858 3.625601 3.625932 8.919584 10.096641 11.389669 12.357135 12.896001 0.000000 7.387717 2.092455 6.456311 8.707804 5.115342 4.026576 9.312983 9.609291 2.703627 10.707510 10.953929 11.457629 1.093820 6.643728 6.887070 5.306881 4.266956 2.489418 3.078235 8.853085 9.346386 11.298710 11.717227 12.536574 1.801594 0.000000 7.388327 2.092496 6.457410 8.708490 5.115983 4.027281 9.314186 9.609479 2.703332 10.708655 10.954202 11.458346 1.093814 6.888046 6.645546 5.307050 4.268149 3.076018 2.490165 8.854715 9.346150 11.300154 11.717210 12.537300 1.801585 1.806326 0.000000 4.1134260 0.2089399 0.1996197 -9.93133 -9.90156 -9.90056 -9.89940 -9.89936 -9.89931 -9.89432 -9.89230 -0.97723 -0.94138 -0.77695 -0.73705 -0.69072 -0.67844 -0.65409 -0.61540 -0.56957 -0.54834 -0.52833 -0.50891 -0.48134 -0.44044 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22.53604 22.55954 22.56273 22.59375 22.64389 22.68482 22.74548 22.79148 41.52936 41.57672 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 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 -18.78667 -18.75849 -9.95682 -9.95491 -9.94378 -9.93133 -9.90156 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85935 0.94377 0.90193 0.98726 1.19794 1.26194 0.17288 0.38730 0.43736 1.13236 0.85940 0.94491 0.89804 0.95196 1.18647 1.28686 0.14955 0.41354 0.46213 1.17437 0.81411 0.74980 0.63921 0.80795 0.87238 0.92808 0.06964 0.11789 0.15810 1.17443 0.81402 0.78123 0.26383 0.78171 0.91611 0.85495 -0.06670 -0.00889 0.10870 1.17439 0.81404 0.75405 0.48790 0.91365 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-6.6194 -6.1745 4.0734 -4.5147 -38.3855 12.5519 24.0694 14.2161 34.4159 -13.3618 1.7059 5.4352 8.9726 -12.8114 -5423.0075 -314.7087 -209.8080 -116.2476 100.7940 -14.3782 54.0564 45.3215 67.8210 -1113.5842 -1135.0408 -78.9973 -32.4355 5.1544 1.3202 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.608931 0.000000 1.479392 4.837848 0.000000 1.405759 6.919407 2.464970 0.000000 2.402770 3.587609 1.503378 3.716543 0.000000 3.556193 2.401760 2.522205 4.826112 1.355745 0.000000 2.499840 7.572430 2.894448 1.417956 4.371300 5.353322 0.000000 2.383944 7.819685 3.738131 1.418151 4.776425 5.913132 2.459239 0.000000 4.828703 1.470270 3.931224 6.176059 2.532863 1.505336 6.805545 7.152748 0.000000 3.764958 8.948898 4.308712 2.444268 5.778259 6.760651 1.415278 2.823851 8.216492 0.000000 3.687193 9.152484 4.908206 2.444762 6.084227 7.204405 2.831533 1.408206 8.499268 2.440939 0.000000 4.235642 9.667150 5.148054 2.833185 6.515603 7.579262 2.459191 2.454241 8.978606 1.411497 1.417620 0.000000 6.945944 1.461434 6.199719 8.292457 4.852107 3.726625 8.987868 9.141515 2.429466 10.373537 10.500601 11.069518 0.000000 2.134774 4.834480 1.108912 2.787178 2.166005 2.665162 2.879468 4.110622 4.170130 4.237134 5.144745 5.206734 6.265846 0.000000 2.113870 5.591922 1.112270 2.706697 2.166791 3.194334 2.784843 4.025018 4.507108 4.130225 5.041612 5.094523 6.886018 1.803650 0.000000 2.649383 3.965987 2.211906 3.988757 1.098871 2.137132 4.834026 4.841830 2.785823 6.190008 6.191893 6.777044 5.034688 3.118682 2.636145 0.000000 3.906790 2.608165 2.767458 5.004491 2.136342 1.099401 5.319409 6.174443 2.206452 6.682712 7.372440 7.601793 3.997954 2.447021 3.454888 3.115852 0.000000 4.846643 2.136735 4.189104 6.243404 2.687654 2.169002 7.041752 7.073142 1.112556 8.439034 8.460013 9.075890 2.725421 4.669094 4.733416 2.484642 3.112773 0.000000 5.559817 2.116733 4.473806 6.856491 3.165779 2.164363 7.335300 7.930585 1.116609 8.747387 9.243714 9.616201 2.652082 4.686028 4.833033 3.412318 2.659678 1.801863 0.000000 2.793295 7.187205 2.588794 2.195530 4.079354 4.913323 1.094117 3.458358 6.389153 2.173072 3.925508 3.443031 8.600519 2.373182 2.305871 4.697795 4.760148 6.756102 6.790544 0.000000 2.559104 7.595078 4.034688 2.166854 4.768969 5.896175 3.440125 1.094458 6.980512 3.918057 2.190316 3.455467 8.835317 4.534377 4.467129 4.660313 6.288254 6.763117 7.840232 4.351127 0.000000 4.662281 9.572212 4.959473 3.434179 6.459760 7.354878 2.171109 3.919938 8.835230 1.096102 3.437070 2.177184 11.005570 4.754695 4.652343 6.951984 7.169996 9.146177 9.273592 2.486245 5.014086 0.000000 4.550649 9.909870 5.868620 3.434969 6.942543 8.070927 3.927357 2.167289 9.300054 3.436429 1.095840 2.183407 11.218914 6.146266 6.044203 6.955407 8.287531 9.181252 10.095205 5.021344 2.519596 4.346726 0.000000 5.330302 10.740939 6.220776 3.928178 7.604177 8.657117 3.450919 3.446105 10.066320 2.180423 2.185876 1.094993 12.149696 6.235826 6.120072 7.863338 8.645306 10.170722 10.693073 4.344392 4.363751 2.512913 2.520227 0.000000 7.565093 2.060815 6.881923 8.868717 5.627456 4.461146 9.561528 9.673583 3.351867 10.914550 11.006775 11.583730 1.101204 6.823828 7.652707 5.895838 4.546119 3.710974 3.641322 9.193096 9.352781 11.541995 11.697800 12.646848 0.000000 7.057526 2.137962 6.464249 8.444105 5.028740 4.118959 9.270570 9.179267 2.732320 10.654565 10.570334 11.252453 1.111289 6.698796 7.138740 4.971966 4.628159 2.556303 3.053760 8.977314 8.760549 11.360565 11.220360 12.340851 1.804398 0.000000 7.494678 2.137336 6.579776 8.830257 5.239022 4.064673 9.412402 9.781378 2.714296 10.814415 11.129303 11.608628 1.112007 6.636622 7.128612 5.440842 4.281311 3.118156 2.452937 8.919190 9.549615 11.374537 11.903914 12.688870 1.805844 1.806185 0.000000 3.2095727 0.2112909 0.2043269 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= 151 151 152 152 152 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 28756 LenC2= 4876 LenP2D= 16218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.977670728779 -577.048346747594 -0.070676018815 -577.166064255992 -0.117717508397 -577.175170069686 -0.009105813695 -577.185685533573 -0.010515463886 -577.186562506160 -0.000876972588 -577.186584103473 -0.000021597312 -577.186590380242 -0.000006276769 -577.186584382980 0.000005997262 -577.186584410647 -0.000000027667 -577.186584546783 -0.000000136137 -577.186584584706 -0.000000037923 -577.186584587773 -0.000000003067 -577.186584587845 -0.000000000072 -577.186584587887 -0.000000000042 -577.186584587880 0.000000000007 -577.186584588 16 5.749267436976e+02 -2.754266708584e+03 8.979277829780e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68850557e-01 9.12052859e-02 -5.51745082e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010238972 0.002636506 -0.001621553 0.004342241 -0.007799415 0.005048206 0.006558431 0.006049214 -0.004013179 0.001171360 0.010807241 -0.007076010 0.010374980 -0.001399721 0.000802305 -0.010521937 0.002180608 -0.001304987 -0.001956887 -0.002563816 0.001718607 0.000939931 -0.001961991 0.001242192 -0.005974018 -0.006587918 0.004357080 0.003940294 -0.008493482 0.005548203 0.008765590 0.006916903 -0.004616885 0.010499694 -0.000823339 0.000447393 0.000364006 -0.012386706 0.008099525 -0.001419505 -0.004084660 0.002388046 -0.001441849 -0.003795362 0.002760006 -0.001698332 0.001502757 -0.000981908 0.001116802 -0.001591734 0.001041946 0.001642780 0.003646850 -0.004966782 0.001682673 0.006031163 -0.001374250 -0.005006672 -0.004309832 0.002874414 -0.003004574 0.003069779 -0.001968485 0.001522116 -0.003189199 0.002058331 0.002595053 0.002646496 -0.001754757 0.005860223 -0.001114481 0.000668940 -0.008876131 0.002034866 -0.001257312 -0.005677768 0.002448584 -0.009918945 -0.005559529 0.010130688 0.001799860 0.012386706 0.005050768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.197456829022 -577.197483452999 -0.000026623978 -577.197483437785 0.000000015215 -577.197483546806 -0.000000109021 -577.197483578835 -0.000000032030 -577.197483581197 -0.000000002362 -577.197483581404 -0.000000000207 -577.197483581414 -0.000000000010 -577.197483581422 -0.000000000009 -577.197483581 9 5.742747257668e+02 -2.739990997486e+03 8.911737465957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.786935 -18.762385 -9.960567 -9.958942 -9.949978 -9.936316 -9.912806 -9.912264 -9.905756 -9.904171 -9.903681 -9.898907 -9.897734 -0.962265 -0.930750 -0.770148 -0.735396 -0.685392 -0.673295 -0.652864 -0.614073 -0.572391 -0.545507 -0.528601 -0.508547 -0.479101 -0.436786 -0.436102 -0.428505 -0.423677 -0.409275 -0.395721 -0.393863 -0.377217 -0.371371 -0.360634 -0.343602 -0.330876 -0.323286 -0.316211 -0.307367 -0.277776 -0.274004 -0.267436 -0.234559 -0.223513 -0.203755 -0.189823 -0.040256 -0.033723 -0.022359 0.056218 0.062003 0.088876 0.089592 0.101928 0.106732 0.112234 0.124579 0.135767 0.138985 0.145384 0.147839 0.162662 0.166981 0.170371 0.176189 0.180047 0.186202 0.196722 0.211475 0.219085 0.239773 0.242033 0.253250 0.258474 0.264015 0.275565 0.283171 0.286185 0.296260 0.309094 0.321736 0.327111 0.328771 0.336398 0.342219 0.358792 0.363809 0.369173 0.374085 0.381287 0.399993 0.403160 0.406635 0.415906 0.422594 0.425842 0.438320 0.444494 0.466353 0.468943 0.488896 0.509002 0.520741 0.571339 0.596761 0.606326 0.619970 0.638256 0.657296 0.668666 0.711133 0.733137 0.778788 0.832319 0.842932 0.853107 0.856320 0.881575 0.909353 0.923989 0.933130 0.943950 0.962572 0.966013 0.987454 1.001405 1.038992 1.050628 1.068921 1.082899 1.114175 1.120780 1.156485 1.178194 1.195256 1.254552 1.283735 1.302096 1.318918 1.374809 1.490970 1.698342 1.798648 22.279155 22.393258 22.505742 22.532278 22.548232 22.557184 22.589951 22.633569 22.672999 22.718281 22.772994 41.514425 41.567378 29.116082 29.118614 15.957223 15.958439 15.959125 15.958911 15.954526 15.956666 15.956107 15.956310 15.955151 15.954822 15.956287 2.521631 2.485846 1.533449 1.578941 1.627340 1.616263 1.697652 1.660055 1.636971 1.494895 1.599283 1.196246 1.300830 1.310595 1.391510 1.250020 1.268129 1.374633 1.265603 1.231763 1.341571 1.196617 1.201178 1.325849 1.115893 1.527722 1.347825 1.460136 1.970352 1.537358 2.104700 1.263461 1.136033 2.132646 1.676105 1.501177 1.423487 1.581893 1.525520 1.824871 1.388929 1.358197 1.450492 1.744942 1.431549 1.169235 1.153534 1.196576 1.177622 1.244402 1.310786 1.399622 1.392833 1.203673 1.979503 1.585634 1.628433 1.579190 0.993004 1.072144 1.322425 1.449504 1.380339 1.278967 1.362363 1.516719 1.445999 1.532379 1.279368 1.908409 1.582403 1.413598 1.389344 1.412649 1.806403 1.864290 1.547465 1.546400 1.480546 1.775533 1.610952 1.621366 1.755119 1.818093 1.841483 1.994089 2.373498 1.589211 1.875252 1.947832 1.424971 2.547360 2.326551 2.973278 2.203736 3.079754 2.106841 1.890667 2.124476 3.000188 2.624228 2.636058 2.727106 2.879190 2.749178 2.978621 2.834738 2.887501 2.946843 2.918580 2.887225 2.677752 2.901785 2.618527 2.999133 2.853131 2.877172 2.552891 2.715219 2.671818 2.650724 2.736843 2.525329 2.696959 2.743690 2.708200 2.773388 2.718995 2.862606 2.926764 5.074312 5.381703 57.409107 57.403362 57.389896 57.404671 57.404673 57.406337 57.384776 57.392299 57.395673 57.394388 57.381284 105.848226 105.841794 5.742747257668D+02 PT2844.200S 2018-02-20T01:14:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.282024 -0.285224 -0.331530 0.380602 -0.231773 -0.207214 -0.373246 -0.397158 -0.305979 -0.221102 -0.195545 -0.263891 -0.500472 0.223912 0.223938 0.260641 0.261670 0.205884 0.205989 0.253850 0.255859 0.225774 0.228915 0.230497 0.232748 0.202453 0.202426 0.00000 -9.93632 -9.91281 -9.91226 -9.90576 -9.90417 -9.90368 -9.89891 -9.89773 -0.96226 -0.93075 -0.77015 -0.73540 -0.68539 -0.67330 -0.65286 -0.61407 -0.57239 -0.54551 -0.52860 -0.50855 -0.47910 -0.43679 -0.43610 -0.42850 -0.42368 -0.40927 -0.39572 -0.39386 -0.37722 -0.37137 -0.36063 -0.34360 -0.33088 -0.32329 -0.31621 -0.30737 -0.27778 -0.27400 -0.26744 -0.23456 -0.22351 -0.20376 -0.18982 -0.04026 -0.03372 -0.02236 0.05622 0.06200 0.08888 0.08959 0.10193 0.10673 0.11223 0.12458 0.13577 0.13899 0.14538 0.14784 0.16266 0.16698 0.17037 0.17619 0.18005 0.18620 0.19672 0.21148 0.21909 0.23977 0.24203 0.25325 0.25847 0.26402 0.27556 0.28317 0.28618 0.29626 0.30909 0.32174 0.32711 0.32877 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0.09607 -0.09165 0.14176 0.19123 -0.66587 -0.23245 -0.73801 0.44333 -0.03455 -0.82080 -0.02895 -0.22744 0.09293 0.87124 -0.02105 0.17953 0.97810 -1.15742 0.37093 -0.29910 0.00175 1.21933 0.41669 0.50320 -0.95255 -0.05663 0.01961 -0.08877 0.13062 0.06798 -0.13819 0.03919 0.17159 -0.02846 0.19989 0.00058 0.00114 -0.00086 -0.14743 -0.02428 -0.09068 0.02482 0.06854 0.00210 0.00233 0.00824 -0.00043 0.03080 0.00086 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85932 0.94656 0.91046 0.98959 1.26423 1.16886 0.20054 0.44281 0.35392 1.13243 0.85936 0.94846 0.90957 0.98945 1.18846 1.22291 0.20655 0.41740 0.39772 1.17439 0.81414 0.74682 0.65408 0.84056 0.93382 0.82299 0.08325 0.17210 0.11408 1.17448 0.81406 0.77884 0.29351 0.76486 0.84889 0.91357 -0.04541 0.11159 -0.01691 1.17444 0.81407 0.75807 0.47607 0.89680 0.92633 0.76554 0.02408 0.12666 0.23253 1.17447 0.81409 0.76292 0.46968 0.90395 0.92892 0.74642 0.01452 0.11647 0.24259 1.17432 0.81419 0.74748 0.51890 0.92065 0.83592 0.88048 0.04188 0.22646 0.18989 1.17435 0.81414 0.75043 0.54468 0.91360 0.83366 0.87858 0.05466 0.22625 0.18297 1.17442 0.81419 0.74672 0.63574 0.87034 0.86648 0.85524 0.08210 0.14294 0.13447 1.17442 0.81412 0.75474 0.53331 0.90716 0.81426 0.87815 0.01275 0.20546 0.13030 1.17443 0.81417 0.75744 0.51279 0.91437 0.80809 0.87707 0.02490 0.17551 0.13852 1.17439 0.81421 0.75240 0.52602 0.93037 0.81840 0.86311 0.15256 0.16592 0.06009 1.17437 0.81435 0.74879 0.65832 0.72905 0.94584 0.95401 0.06826 0.20223 0.20181 0.51327 0.26567 0.51073 0.27894 0.51275 0.24375 0.51219 0.24380 0.51359 0.28075 0.51024 0.29698 0.51722 0.23657 0.51182 0.23850 0.51630 0.26169 0.51605 0.25763 0.51584 0.25723 0.51376 0.24990 0.51252 0.28568 0.51215 0.28862 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.268647 -0.272299 -0.356228 0.362529 -0.194584 -0.174014 -0.350176 -0.373315 -0.322635 -0.224672 -0.197298 -0.257481 -0.497032 0.221063 0.210331 0.243493 0.244003 0.205662 0.192777 0.246220 0.249678 0.222012 0.226316 0.226928 0.236345 0.201796 0.199229 0.00000 -6.55319482e-01 2.58654605e-01 8.20283495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6657 0.6574 2.0850 2.7484 -59.2103 -78.0268 -76.7754 -6.7760 -3.2088 -5.0134 12.1272 -6.6893 -5.4379 -6.7760 -3.2088 -5.0134 -62.3600 17.9287 35.5454 2.0772 22.7351 3.4180 15.9007 7.8449 14.7675 -9.5861 -5165.0264 -244.1106 -381.8514 -102.5707 25.0818 23.7120 39.2644 3.3917 29.5413 -1125.2136 -1076.0309 -96.7390 -48.6642 15.8764 21.4143 0 -577.1974836 5.489E-9 1.357E-5 9.0162949,-4.973365,-4.0429299,-5.0377775,-2.3856955,-3.7273622 C01 [X(C11H14O2)] -0.6553195 0.2586546 0.8202835 @ -0.000012539 -0.000030980 -0.000013587 0.000012226 -0.000010717 0.000014197 -0.000018614 0.000032523 -0.000002666 0.000038292 0.000027210 0.000006773 0.000003669 -0.000005128 0.000019858 -0.000020957 0.000002005 -0.000014587 0.000015909 -0.000015522 -0.000004064 0.000026077 -0.000011803 0.000027059 -0.000025308 -0.000008185 0.000011495 -0.000014080 0.000010829 -0.000012420 -0.000011716 -0.000022949 0.000016474 -0.000017144 0.000008390 -0.000003990 -0.000009691 0.000001922 -0.000020824 0.000000008 0.000000698 -0.000007657 -0.000009515 -0.000009885 -0.000002802 0.000006144 -0.000014162 0.000000142 -0.000004012 0.000014370 0.000001317 0.000005881 0.000014778 0.000008149 0.000013669 0.000004580 -0.000018373 0.000015626 0.000006581 -0.000015300 0.000006002 -0.000004594 0.000007547 -0.000004493 0.000002682 -0.000007753 0.000000265 -0.000004865 0.000011878 -0.000010751 0.000000338 0.000003344 0.000005735 0.000012793 0.000007001 0.000006440 -0.000000600 0.000005009 0.000002876 -0.000000310 -0.000016221 164.11649999999997 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000260193 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32243.inp" -scrdir="/scratch/" chk=000260193-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260193 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000032 0.027119 0.008582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.3450407286 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.608931 0.000000 1.479393 4.837848 0.000000 1.405759 6.919407 2.464970 0.000000 2.402771 3.587609 1.503378 3.716543 0.000000 3.556193 2.401760 2.522204 4.826112 1.355744 0.000000 2.499840 7.572430 2.894449 1.417956 4.371300 5.353321 0.000000 2.383944 7.819684 3.738131 1.418150 4.776425 5.913132 2.459238 0.000000 4.828703 1.470270 3.931224 6.176058 2.532862 1.505336 6.805545 7.152748 0.000000 3.764958 8.948898 4.308712 2.444268 5.778259 6.760651 1.415277 2.823851 8.216492 0.000000 3.687193 9.152484 4.908206 2.444762 6.084227 7.204405 2.831532 1.408206 8.499267 2.440940 0.000000 4.235643 9.667150 5.148054 2.833185 6.515604 7.579262 2.459191 2.454241 8.978606 1.411497 1.417620 0.000000 6.945944 1.461433 6.199719 8.292456 4.852107 3.726625 8.987868 9.141515 2.429466 10.373537 10.500600 11.069518 0.000000 2.134774 4.834481 1.108913 2.787178 2.166006 2.665162 2.879468 4.110621 4.170130 4.237133 5.144745 5.206734 6.265847 0.000000 2.113870 5.591922 1.112269 2.706697 2.166792 3.194334 2.784843 4.025018 4.507109 4.130224 5.041611 5.094523 6.886018 1.803650 0.000000 2.649383 3.965987 2.211906 3.988757 1.098872 2.137132 4.834027 4.841830 2.785823 6.190008 6.191893 6.777044 5.034688 3.118683 2.636145 0.000000 3.906790 2.608165 2.767458 5.004491 2.136342 1.099401 5.319409 6.174443 2.206452 6.682712 7.372440 7.601794 3.997954 2.447022 3.454888 3.115852 0.000000 4.846643 2.136735 4.189104 6.243404 2.687654 2.169003 7.041752 7.073141 1.112555 8.439034 8.460013 9.075890 2.725422 4.669094 4.733416 2.484642 3.112774 0.000000 5.559817 2.116733 4.473806 6.856491 3.165779 2.164363 7.335301 7.930585 1.116610 8.747387 9.243714 9.616202 2.652082 4.686029 4.833033 3.412318 2.659679 1.801863 0.000000 2.793296 7.187205 2.588794 2.195531 4.079355 4.913323 1.094117 3.458357 6.389153 2.173072 3.925509 3.443031 8.600519 2.373181 2.305871 4.697795 4.760148 6.756102 6.790544 0.000000 2.559103 7.595077 4.034688 2.166854 4.768970 5.896175 3.440124 1.094458 6.980511 3.918057 2.190316 3.455467 8.835317 4.534376 4.467129 4.660313 6.288254 6.763117 7.840233 4.351127 0.000000 4.662281 9.572212 4.959472 3.434180 6.459760 7.354877 2.171109 3.919938 8.835230 1.096102 3.437070 2.177184 11.005570 4.754695 4.652342 6.951984 7.169995 9.146177 9.273592 2.486245 5.014085 0.000000 4.550649 9.909870 5.868620 3.434969 6.942543 8.070927 3.927357 2.167289 9.300054 3.436429 1.095840 2.183406 11.218914 6.146266 6.044202 6.955407 8.287530 9.181252 10.095205 5.021344 2.519596 4.346725 0.000000 5.330303 10.740939 6.220776 3.928178 7.604177 8.657117 3.450919 3.446105 10.066320 2.180423 2.185876 1.094993 12.149696 6.235826 6.120071 7.863339 8.645306 10.170722 10.693073 4.344392 4.363751 2.512913 2.520227 0.000000 7.565093 2.060815 6.881923 8.868717 5.627456 4.461146 9.561528 9.673583 3.351867 10.914551 11.006775 11.583730 1.101203 6.823828 7.652707 5.895838 4.546119 3.710974 3.641322 9.193096 9.352780 11.541995 11.697800 12.646848 0.000000 7.057525 2.137962 6.464248 8.444104 5.028740 4.118958 9.270570 9.179266 2.732320 10.654564 10.570333 11.252453 1.111288 6.698796 7.138740 4.971965 4.628158 2.556303 3.053759 8.977314 8.760548 11.360564 11.220359 12.340851 1.804398 0.000000 7.494678 2.137337 6.579776 8.830257 5.239022 4.064674 9.412402 9.781378 2.714297 10.814415 11.129303 11.608629 1.112008 6.636622 7.128612 5.440842 4.281312 3.118157 2.452937 8.919190 9.549615 11.374537 11.903915 12.688871 1.805844 1.806185 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,11,6,5,7,8,9,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3/rA:27OOCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s4;s4;s2s6;s7;s8;s10s11;s2;s3;s3;s5;s6;s9;s9;s7;s8;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2095726 0.2112909 0.2043269 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= 28756 LenC2= 4876 LenP2D= 16218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.004894987466 -577.067470054021 -0.062575066556 -577.176362941195 -0.108892887173 -577.185782323061 -0.009419381867 -577.196440247459 -0.010657924398 -577.197449135644 -0.001008888185 -577.197475135179 -0.000025999534 -577.197482158903 -0.000007023725 -577.197484445206 -0.000002286302 -577.197484394132 0.000000051073 -577.197484613718 -0.000000219586 -577.197484639152 -0.000000025434 -577.197484644383 -0.000000005231 -577.197484644459 -0.000000000076 -577.197484644494 -0.000000000034 -577.197484644502 -0.000000000008 -577.197484645 16 5.742747564671e+02 -2.739991016657e+03 8.911737348172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913443. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.01D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 9.30D+01 2.10D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 3.52D-01 8.65D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 6.80D-05 7.70D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.01D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 8.66D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.74D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.125 2.792 112.093 -1.735 6.868 74.979 303.232 5.906 216.986 -2.438 20.729 123.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.300S 2018-02-20T01:18:19.000+01:00 -18.78694 -18.76239 -9.96057 -9.95894 -9.94997 -9.93632 -9.91281 -9.91227 -9.90575 -9.90417 -9.90368 -9.89891 -9.89773 -0.96226 -0.93075 -0.77015 -0.73539 -0.68539 -0.67330 -0.65286 -0.61407 -0.57239 -0.54551 -0.52860 -0.50855 -0.47910 -0.43679 -0.43610 -0.42851 -0.42368 -0.40928 -0.39572 -0.39386 -0.37722 -0.37138 -0.36063 -0.34360 -0.33087 -0.32328 -0.31621 -0.30737 -0.27778 -0.27400 -0.26744 -0.23456 -0.22352 -0.20376 -0.18983 -0.04026 -0.03373 -0.02236 0.05621 0.06199 0.08887 0.08959 0.10193 0.10673 0.11224 0.12457 0.13577 0.13898 0.14538 0.14783 0.16266 0.16697 0.17036 0.17619 0.18005 0.18620 0.19672 0.21148 0.21910 0.23975 0.24203 0.25322 0.25844 0.26401 0.27558 0.28315 0.28619 0.29627 0.30909 0.32173 0.32711 0.32876 0.33636 0.34219 0.35881 0.36381 0.36920 0.37409 0.38134 0.40000 0.40312 0.40666 0.41590 0.42261 0.42585 0.43835 0.44450 0.46635 0.46893 0.48889 0.50900 0.52073 0.57135 0.59675 0.60633 0.61996 0.63823 0.65725 0.66868 0.71113 0.73313 0.77877 0.83232 0.84292 0.85309 0.85631 0.88157 0.90936 0.92400 0.93313 0.94395 0.96256 0.96602 0.98744 1.00137 1.03901 1.05063 1.06889 1.08290 1.11418 1.12078 1.15648 1.17820 1.19525 1.25455 1.28372 1.30210 1.31892 1.37477 1.49098 1.69835 1.79863 22.27915 22.39326 22.50575 22.53228 22.54823 22.55718 22.58995 22.63357 22.67299 22.71828 22.77299 41.51442 41.56737 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.268622 -0.272283 -0.356242 0.362470 -0.194509 -0.174019 -0.350194 -0.373305 -0.322650 -0.224644 -0.197342 -0.257429 -0.497061 0.221059 0.210320 0.243490 0.244006 0.205644 0.192784 0.246241 0.249658 0.221992 0.226342 0.226902 0.236346 0.201814 0.199233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.268622 -0.272283 0.075136 0.362470 0.048981 0.069986 -0.103953 -0.123647 0.075777 -0.002652 0.029000 -0.030526 0.140332 0.00000 -6.57627308e-01 -6.06310878e-01 6.07336831e-01 1.99125079e+02 2.79153061e+00 1.12093415e+02 -1.73480039e+00 6.86805891e+00 7.49785093e+01 -5.8198 -0.0004 0.0002 0.0003 4.8792 6.2034 27.6040 33.6415 63.6635 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 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 27.5134 33.6355 63.6635 84.4617 91.9980 129.2286 168.8642 194.1697 227.9903 230.9973 270.4219 337.5125 412.2836 416.5662 438.5017 503.5218 532.2846 586.2427 610.2881 692.3050 757.2080 764.8495 813.3888 823.7384 885.3771 888.0212 947.4926 954.0161 960.7614 981.0527 983.2664 991.8934 997.9480 1022.4976 1049.9240 1083.3597 1109.3960 1113.9960 1131.2294 1156.6348 1166.5514 1178.4911 1179.1653 1210.4551 1213.6427 1277.0682 1283.3227 1314.0187 1353.2049 1373.4413 1389.4453 1437.0712 1443.0065 1456.9435 1463.4777 1465.9560 1478.7171 1481.2281 1590.7924 1611.7402 1702.8102 2892.4358 2922.3923 2935.0954 2957.6047 2994.4093 3005.4878 3104.3418 3107.9017 3116.2982 3127.1678 3136.3706 3154.9596 3163.8280 3172.7201 4.4260 4.4180 2.3059 3.9347 3.4699 2.4662 2.3105 3.3491 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