Gaussian 09 GINC-KIMIK2073 CBGUSER 000115980 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 153.5227 0 1 AuxInfo=1/0/N:10,7,6,9,5,8,1,4,3,2/rA:24ClOONCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s3s6;s7;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31066.inp" -scrdir="/scratch/" chk=000115980.chk nprocshared=4 mem=3GB #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 000115980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 8 8 23 9 24 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1.7805 1.4202 0.9724 1.4216 0.9725 1.4625 1.4623 1.4625 1.5242 1.0977 1.0934 1.5204 1.0984 1.0954 1.5166 1.0928 1.0971 1.0906 1.0947 1.0915 1.0944 1.0955 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 1 1 1 2 2 5 3 3 3 6 6 18 7 7 7 20 20 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 24 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 2 5 17 5 17 17 6 18 19 18 19 19 20 21 22 21 22 22 107.4524 107.6722 110.4621 110.4487 110.4571 110.4293 111.2771 110.9041 110.6119 105.2487 108.1844 110.6797 111.7324 112.0433 109.9567 105.8969 106.2857 110.1389 111.6745 112.2302 104.7327 110.0718 107.7061 108.1341 110.0859 104.4881 109.9113 109.3223 114.6112 108.7515 108.1152 105.1423 111.4936 114.2571 108.7344 112.6546 112.016 109.4591 109.1011 106.1897 107.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 5 17 6 18 19 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 1 2 17 1 2 17 1 2 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 -179.9678 -59.7702 66.8409 60.7412 -178.049 -62.0333 -176.5156 60.2411 -60.239 60.9872 -62.2561 177.2638 59.278 -63.623 177.2277 -178.2298 58.8693 -60.28 -177.4962 -61.5692 59.4942 60.0037 175.9307 -63.0059 -179.7576 61.2353 -62.3382 -56.1286 -175.1358 61.2908 60.4943 -58.5129 177.9137 179.2692 60.1532 -63.6304 -56.805 -175.9211 60.2954 57.6275 -61.4886 174.7278 -76.2796 47.1736 165.8225 163.5093 -73.0376 45.6113 47.9853 171.4384 -69.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4036 LenP2D= 13773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.12D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00448 0.00478 0.00566 0.00683 0.00882 0.01110 0.02036 0.04092 0.04462 0.04632 0.05125 0.05444 0.05515 0.05607 0.05680 0.05797 0.05919 0.05946 0.07093 0.08335 0.09082 0.09434 0.09506 0.11491 0.12766 0.12787 0.12899 0.13834 0.14415 0.14896 0.15907 0.16050 0.16069 0.16756 0.19486 0.20088 0.21013 0.21830 0.22335 0.25342 0.28020 0.29946 0.30709 0.31239 0.32349 0.33756 0.33819 0.33943 0.34118 0.34184 0.34288 0.34408 0.34439 0.34538 0.34589 0.34860 0.35223 0.36033 0.37467 0.42415 0.44369 0.46901 0.52637 0.60322 0.68896 RFO step: Lambda=-9.55792837D-07. 1 2 3 0.00274481 0.00000423 0.00000000 0.00000361 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.81039 2.61428 1.96897 2.77767 1.87148 2.81765 2.83694 2.82795 2.93861 2.09112 2.08609 2.92019 2.09006 2.09458 2.90628 2.08992 2.10572 2.07086 2.08228 2.09399 2.08618 2.08769 2.08809 1.77054 1.89958 1.99660 1.99189 1.99136 1.87045 1.89635 1.98807 1.87298 1.93942 1.89291 1.96715 1.90097 1.92481 1.88796 1.90383 1.87661 1.97200 1.87407 1.92780 1.90106 1.91200 1.87384 1.94340 1.86293 1.73905 1.91233 1.96243 2.03418 1.92811 1.82950 1.94574 1.93823 1.91537 1.90561 1.95486 1.93570 1.91383 1.89152 1.87613 1.88970 -1.63808 0.41873 2.71038 1.30544 -2.88861 -0.82917 -1.62242 2.64209 0.53014 2.32244 0.30377 -1.80818 2.09030 -0.00503 -2.06055 -1.85431 2.33354 0.27802 -2.85786 -0.76133 1.27674 1.08456 -3.10209 -1.06402 1.56364 -0.54275 -2.79570 -2.68539 1.49140 -0.76155 -0.61861 -2.72501 1.30522 -3.13576 1.12514 -0.98343 -1.03295 -3.05524 1.11938 1.00332 -1.01896 -3.12754 -1.10273 1.01302 3.09915 3.09945 -1.06799 1.01814 1.05459 -3.11285 -1.02672 -0.00007 -0.00014 -0.00013 -0.00010 0.00001 -0.00016 -0.00027 -0.00010 -0.00001 0.00007 0.00001 -0.00001 0.00006 0.00004 0.00006 -0.00001 0.00005 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00022 0.00007 -0.00011 0.00011 0.00000 -0.00012 0.00005 0.00010 -0.00003 0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00005 0.00006 0.00001 0.00015 -0.00004 -0.00003 -0.00005 -0.00006 0.00001 0.00012 0.00000 0.00000 -0.00032 0.00013 0.00009 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00003 -0.00001 0.00006 -0.00003 -0.00009 0.00000 -0.00003 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00005 0.00003 0.00000 0.00003 0.00005 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00056 0.00012 0.00027 0.00027 -0.00006 -0.00019 -0.00021 -0.00020 0.00025 0.00000 0.00000 -0.00011 0.00015 0.00007 0.00006 -0.00003 0.00008 0.00002 0.00002 -0.00007 0.00001 0.00003 0.00000 -0.00056 0.00020 0.00022 0.00027 -0.00016 -0.00059 0.00030 0.00028 -0.00004 0.00009 -0.00005 0.00036 0.00019 0.00005 -0.00023 -0.00040 0.00001 0.00010 0.00009 0.00002 0.00004 -0.00019 -0.00006 0.00007 0.00010 0.00009 -0.00045 0.00008 0.00017 -0.00067 0.00050 0.00016 0.00009 0.00008 -0.00014 -0.00008 -0.00004 -0.00007 0.00006 0.00007 0.00007 0.00006 -0.00005 -0.00014 0.00592 0.00596 0.00618 -0.00080 -0.00059 -0.00093 -0.00107 -0.00087 -0.00121 -0.00199 -0.00206 -0.00221 -0.00151 -0.00158 -0.00173 0.00174 0.00191 0.00190 0.00128 0.00145 0.00144 0.00028 0.00038 0.00054 0.00031 0.00042 0.00058 0.00028 0.00039 0.00055 -0.00205 -0.00231 -0.00224 -0.00175 -0.00200 -0.00193 -0.00208 -0.00233 -0.00226 -0.00017 -0.00017 -0.00016 -0.00037 -0.00038 -0.00036 -0.00022 -0.00022 -0.00020 0.00007 -0.00028 -0.00010 -0.00046 -0.00002 -0.00032 -0.00059 -0.00019 0.00011 0.00018 -0.00005 0.00010 -0.00003 0.00004 0.00017 -0.00004 0.00001 -0.00002 -0.00001 0.00011 0.00005 -0.00007 0.00003 0.00001 0.00037 -0.00027 0.00076 0.00016 0.00033 -0.00005 0.00035 -0.00044 -0.00027 0.00004 -0.00050 -0.00025 0.00027 -0.00019 0.00062 0.00006 0.00045 0.00010 -0.00005 -0.00022 -0.00012 -0.00018 0.00087 -0.00048 0.00028 -0.00063 0.00004 0.00005 0.00056 0.00015 -0.00046 0.00006 -0.00019 -0.00012 0.00001 0.00014 0.00007 -0.00003 -0.00015 -0.00005 0.00024 -0.00021 -0.00065 -0.00157 -0.00112 -0.00140 0.00060 0.00098 0.00073 -0.00016 0.00022 -0.00003 0.00078 0.00151 0.00143 0.00182 0.00255 0.00247 0.00163 0.00169 0.00150 0.00107 0.00113 0.00094 0.00131 0.00089 0.00137 0.00119 0.00077 0.00125 0.00082 0.00040 0.00089 -0.00151 -0.00207 -0.00184 -0.00226 -0.00282 -0.00259 -0.00196 -0.00252 -0.00229 -0.00121 -0.00114 -0.00107 -0.00146 -0.00140 -0.00133 -0.00105 -0.00098 -0.00091 -0.00048 -0.00015 0.00017 -0.00019 -0.00008 -0.00051 -0.00080 -0.00040 0.00037 0.00018 -0.00005 -0.00001 0.00011 0.00011 0.00023 -0.00007 0.00009 0.00000 0.00002 0.00004 0.00006 -0.00005 0.00003 -0.00055 0.00057 -0.00004 0.00103 -0.00001 -0.00026 0.00025 0.00062 -0.00048 -0.00018 0.00000 -0.00014 -0.00006 0.00032 -0.00041 0.00022 0.00007 0.00055 0.00019 -0.00004 -0.00019 -0.00031 -0.00024 0.00095 -0.00038 0.00038 -0.00109 0.00012 0.00022 -0.00011 0.00065 -0.00030 0.00015 -0.00011 -0.00025 -0.00007 0.00010 0.00000 0.00003 -0.00008 0.00002 0.00031 -0.00026 -0.00079 0.00435 0.00485 0.00478 -0.00019 0.00038 -0.00020 -0.00123 -0.00065 -0.00124 -0.00120 -0.00055 -0.00078 0.00032 0.00097 0.00073 0.00336 0.00359 0.00340 0.00235 0.00258 0.00238 0.00158 0.00127 0.00192 0.00150 0.00119 0.00183 0.00110 0.00079 0.00143 -0.00356 -0.00438 -0.00408 -0.00400 -0.00482 -0.00453 -0.00403 -0.00485 -0.00456 -0.00137 -0.00132 -0.00123 -0.00183 -0.00178 -0.00169 -0.00126 -0.00121 -0.00112 3.80991 2.61413 1.96915 2.77748 1.87141 2.81714 2.83614 2.82756 2.93898 2.09130 2.08604 2.92018 2.09017 2.09469 2.90651 2.08985 2.10581 2.07086 2.08230 2.09403 2.08624 2.08764 2.08812 1.76999 1.90015 1.99656 1.99292 1.99135 1.87019 1.89660 1.98869 1.87250 1.93925 1.89290 1.96701 1.90091 1.92512 1.88755 1.90406 1.87668 1.97255 1.87425 1.92776 1.90087 1.91169 1.87361 1.94435 1.86255 1.73943 1.91125 1.96256 2.03440 1.92800 1.83014 1.94544 1.93838 1.91525 1.90536 1.95479 1.93580 1.91383 1.89155 1.87605 1.88972 -1.63777 0.41847 2.70960 1.30980 -2.88376 -0.82439 -1.62262 2.64248 0.52994 2.32121 0.30312 -1.80942 2.08910 -0.00558 -2.06133 -1.85400 2.33451 0.27875 -2.85450 -0.75774 1.28014 1.08691 -3.09952 -1.06164 1.56523 -0.54147 -2.79379 -2.68390 1.49259 -0.75972 -0.61752 -2.72422 1.30666 -3.13932 1.12076 -0.98752 -1.03696 -3.06006 1.11485 0.99929 -1.02381 -3.13209 -1.10410 1.01170 3.09792 3.09762 -1.06976 1.01645 1.05333 -3.11406 -1.02784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000068 0.009097 0.002745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248205e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 8 8 23 9 24 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 2.0164 1.3834 1.0419 1.4699 0.9903 1.491 1.5012 1.4965 1.555 1.1066 1.1039 1.5453 1.106 1.1084 1.5379 1.1059 1.1143 1.0959 1.1019 1.1081 1.104 1.1048 1.105 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 9 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 1 1 1 2 2 5 3 3 3 6 6 18 7 7 7 20 20 21 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 24 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 2 5 17 5 17 17 6 18 19 18 19 19 20 21 22 21 22 22 101.4444 108.8381 114.397 114.1268 114.0965 107.1689 108.6529 113.9081 107.314 111.1208 108.4557 112.7094 108.9174 110.2832 108.1721 109.0816 107.5221 112.9872 107.3761 110.4546 108.9225 109.5494 107.3633 111.3488 106.7378 99.6403 109.5685 112.4392 116.5499 110.4725 104.8224 111.4825 111.0523 109.7424 109.1837 112.0053 110.9073 109.6546 108.3763 107.4941 108.2717 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 23 23 23 24 24 24 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 5 17 6 18 19 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 1 2 17 1 2 17 1 2 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 -93.855 23.9914 155.2936 74.7965 -165.5052 -47.5077 -92.958 151.3808 30.3749 133.066 17.4048 -103.6011 119.7656 -0.2881 -118.0608 -106.2444 133.7019 15.9293 -163.7435 -43.621 73.1521 62.1406 -177.7369 -60.9639 89.5902 -31.0971 -160.1819 -153.8615 85.4511 -43.6337 -35.444 -156.1314 74.7838 -179.666 64.4657 -56.3466 -59.1838 -175.0521 64.1355 57.486 -58.3823 -179.1947 -63.1817 58.0418 177.568 177.5854 -61.1912 58.335 60.4234 -178.3532 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.5227 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3.861645 0.000000 5.923457 4.296087 4.606162 2.530283 3.857581 3.068122 1.537939 4.742305 3.494204 0.000000 3.818869 2.847554 5.784007 2.122053 1.106574 3.400226 2.503390 2.160301 4.553343 3.959700 0.000000 2.822738 3.324520 4.847331 2.185390 1.103909 2.655740 3.167825 2.207692 3.938517 4.553333 1.793472 0.000000 2.898489 3.761265 2.701616 2.133916 2.495241 1.106010 3.322756 3.191452 2.162696 4.116542 3.504761 2.215063 0.000000 4.534078 4.493485 2.703284 2.153127 3.241886 1.108402 2.539278 4.286687 2.176324 2.887198 3.940009 3.253197 1.786053 0.000000 5.279218 3.497093 5.683823 2.109761 2.611806 3.440168 1.105935 3.617970 4.376424 2.165984 2.172303 3.433145 4.133432 3.610100 0.000000 5.458296 4.509811 5.033006 2.155607 2.888787 2.797013 1.114301 4.301023 4.050398 2.180325 2.812577 3.202476 3.427935 2.462698 1.788938 0.000000 2.450861 2.066899 6.109259 3.434135 2.267694 4.345390 4.488480 1.095851 4.945768 5.655622 2.492933 2.730929 4.128647 5.294692 4.243022 5.062945 0.000000 4.662623 3.940096 2.050223 2.846306 4.174410 2.196690 3.414205 4.456104 1.101895 2.928038 4.936934 4.662206 3.088857 2.516210 4.263596 4.058732 5.543135 0.000000 3.051277 2.970802 2.140414 2.765973 3.552564 2.184636 3.972378 3.325923 1.108091 4.099895 4.517684 3.957721 2.522682 3.094692 4.639334 4.665346 4.354461 1.801242 0.000000 6.039158 4.823691 3.893187 2.846843 4.292304 2.803625 2.203704 5.197580 3.054460 1.103961 4.608866 4.811199 3.873460 2.365790 3.101439 2.548008 6.199495 2.418900 3.888396 0.000000 5.849338 3.868875 4.696577 2.791268 4.084483 3.429018 2.190521 4.619747 3.464283 1.104759 4.223754 4.941003 4.488907 3.535334 2.523260 3.106030 5.520742 2.748930 3.841305 1.791145 0.000000 6.940763 5.193646 5.603220 3.473533 4.656938 4.076326 2.174714 5.629968 4.571935 1.104970 4.546236 5.331210 5.086908 3.735913 2.485806 2.502777 6.460278 3.950967 5.202574 1.781313 1.790782 0.000000 3.198381 1.041936 4.297849 1.780474 2.216298 2.728270 2.752397 1.889838 2.859486 3.305039 2.739270 3.186913 3.242002 3.637763 2.851522 3.724686 2.825251 3.034913 2.439957 3.787122 2.910328 4.257244 0.000000 3.991546 5.087955 0.990346 4.130734 4.837142 2.773481 5.223296 4.979403 2.020248 5.346229 5.895227 4.724336 2.593097 3.152852 6.144422 5.491710 5.948106 2.870168 2.335828 4.716295 5.449494 6.371923 4.564808 0.000000 1.1689206 0.8077749 0.5596995 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4074 LenP2D= 13867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.79D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -901.358538575648 -901.400608800882 -0.042070225234 -901.573961144900 -0.173352344018 -901.580201430021 -0.006240285121 -901.585733677242 -0.005532247220 -901.585784606639 -0.000050929398 -901.585802638086 -0.000018031447 -901.585720210804 0.000082427282 -901.585720372644 -0.000000161840 -901.585720396599 -0.000000023955 -901.585720449471 -0.000000052872 -901.585720451678 -0.000000002207 -901.585720451767 -0.000000000089 -901.585720451756 0.000000000011 -901.585720452 14 8.990518624286e+02 -3.458732927515e+03 9.913057225273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99785275e-01 1.15776089e+00 1.00944023e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021683146 -0.025306666 0.011673877 -0.018159033 -0.010696463 -0.013542875 0.035488854 -0.005406430 -0.012393250 -0.004365948 0.002935851 -0.003960288 -0.010141418 -0.004747463 0.000112466 -0.000724555 -0.006746449 -0.016897325 0.004593025 0.015616703 -0.012676783 0.013318023 0.016094589 -0.002450821 -0.007401696 -0.005184118 0.000832066 0.006125087 0.015454432 0.003888458 -0.001310032 -0.001803323 0.013649937 0.001131636 -0.003886414 -0.002076124 0.000973294 -0.001740667 0.016228036 -0.000174757 0.004452448 -0.003288409 -0.009133579 -0.003531614 -0.000235297 -0.000540956 -0.000556566 0.013880604 -0.000149499 0.006938239 0.007658529 0.000725265 0.001538873 -0.003749683 -0.015423711 -0.003240133 0.000553446 0.006095488 -0.000138262 0.000357354 0.000039183 -0.003141169 -0.004984949 -0.001446554 0.006562289 0.001259256 0.016283669 0.008688542 -0.008958197 0.005881360 -0.002156227 0.015119972 0.035488854 0.009886960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.625169341391 -901.625269084823 -0.000099743432 -901.625268140929 0.000000943894 -901.625270260076 -0.000002119147 -901.625359130466 -0.000088870390 -901.625359282492 -0.000000152026 -901.625359264072 0.000000018420 -901.625359365316 -0.000000101244 -901.625359369162 -0.000000003846 -901.625359369340 -0.000000000178 -901.625359369334 0.000000000006 -901.625359369347 -0.000000000013 -901.625359369 12 8.981893108286e+02 -3.477229689545e+03 1.001337654758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -100.660192 -18.782208 -18.760963 -14.034480 -10.009146 -9.954896 -9.947770 -9.943387 -9.934266 -9.903443 -9.138949 -6.962976 -6.952219 -6.951899 -0.975664 -0.927008 -0.863412 -0.728788 -0.702678 -0.692028 -0.637839 -0.581675 -0.575491 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74383 1.22404 0.97394 1.01273 1.07290 0.93613 1.79920 1.78680 1.80144 0.22842 0.22964 0.22841 0.86823 0.70720 0.89529 0.95158 0.70912 1.01340 1.13237 0.85938 0.95331 0.89477 1.16216 1.18566 1.09086 0.35027 0.40636 0.31059 1.13237 0.85949 0.94743 0.90805 1.09587 1.03115 1.30579 0.39747 0.25135 0.51214 1.15937 0.83101 0.81788 0.76479 0.92133 0.91539 1.17424 0.11109 0.08206 0.43600 1.17435 0.81421 0.73704 0.60614 0.82110 0.91942 0.89087 0.08261 0.18730 0.14148 1.17437 0.81419 0.73867 0.61697 0.82733 0.89235 0.90496 0.09051 0.15743 0.13065 1.17438 0.81426 0.73632 0.61292 0.93071 0.76558 0.91776 0.17034 0.05716 0.15897 1.17469 0.81399 0.75607 0.67427 0.94199 0.71541 0.78997 0.21225 0.08879 0.08354 1.17444 0.81423 0.74677 0.61104 0.80415 0.87253 0.90134 0.11701 0.17875 0.11848 1.17424 0.81435 0.72556 0.68761 0.90177 0.91554 0.89517 0.18152 0.20372 0.17454 0.51220 0.25672 0.51023 0.23309 0.51271 0.25776 0.51345 0.25875 0.51689 0.26236 0.51324 0.27660 0.51337 0.20187 0.51892 0.25419 0.51192 0.26474 0.51156 0.25704 0.50874 0.26842 0.50837 0.27058 0.44460 0.17867 0.48877 0.16784 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 Cl O O N C C C C C C H H H H H H H H H H H H H H -0.182305 -0.345741 -0.441118 -0.213169 -0.374528 -0.347434 -0.338398 -0.250966 -0.338731 -0.674009 0.231075 0.256675 0.229528 0.227799 0.220747 0.210162 0.284756 0.226890 0.223337 0.231402 0.222837 0.221059 0.376737 0.343397 0.00000 -1.03019470e-01 1.52741331e+00 1.16458605e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2618 3.8823 2.9601 4.8891 -77.8512 -69.8508 -70.5970 -2.8450 -2.3133 -1.2805 -5.0849 2.9156 2.1693 -2.8450 -2.3133 -1.2805 -58.1503 72.3565 -2.0440 19.6223 31.2747 20.1624 -0.3658 22.7772 -0.8545 -5.1660 -1242.8752 -1258.2937 -300.7376 -78.9910 74.7243 -201.2268 -5.7946 53.0194 -19.1386 -396.6496 -259.9408 -271.3360 -23.0106 30.2347 -40.3422 0 -901.6253594 2.856E-9 9.053E-5 -3.7804841,2.1676562,1.6128278,-2.1152089,-1.7198807,-0.951999 C01 [X(C6H14Cl1N1O2)] -0.1030195 1.5274133 1.1645861 @ 0.000016467 0.000073135 0.000023867 0.000111879 0.000184298 0.000103305 -0.000141954 0.000045476 -0.000012907 -0.000042355 0.000008546 0.000038656 0.000412086 -0.000005926 -0.000093183 -0.000159131 0.000246055 0.000007993 0.000014723 -0.000240986 -0.000109856 -0.000075294 -0.000187126 -0.000111353 0.000152473 0.000031741 0.000060680 -0.000012438 0.000085124 -0.000042532 -0.000094308 0.000010670 -0.000009244 -0.000052780 -0.000028369 0.000010834 -0.000048394 -0.000078786 -0.000029712 0.000027213 -0.000000277 0.000045424 0.000015857 0.000008413 0.000037636 0.000031482 0.000025875 0.000043304 -0.000011416 0.000003815 0.000007409 -0.000070937 -0.000019026 -0.000056245 -0.000021765 -0.000041016 -0.000015563 0.000004627 0.000013898 0.000013402 0.000003152 0.000001166 0.000010232 -0.000015652 0.000010912 0.000008617 -0.000081922 -0.000134842 0.000082640 0.000038390 -0.000012773 -0.000013402 153.5227 AuxInfo=1/0/N:10,7,6,9,5,8,1,4,3,2/rA:24ClOONCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s3s6;s7;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000115980 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.5227 0 1 AuxInfo=1/0/N:10,7,6,9,5,8,1,4,3,2/rA:24ClOONCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s3s6;s7;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14971.inp" -scrdir="/scratch/" chk=000115980-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 000115980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000433 0.000118 0.047371 0.017316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.0773257219 136 308 136 45 45 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 24 24 24 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 0 153.5227 AuxInfo=1/0/N:10,7,6,9,5,8,1,4,3,2/rA:24ClOONCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s3s6;s7;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830302 0.000000 4.450450 4.983590 0.000000 3.514803 2.567642 3.819970 0.000000 2.879228 2.402723 4.799397 1.491036 0.000000 3.498287 3.502726 2.477373 1.501242 2.515173 0.000000 4.983924 3.598416 4.717683 1.496489 2.507349 2.515485 0.000000 2.016373 1.383419 5.065087 2.451576 1.555045 3.300313 3.661506 0.000000 3.736141 3.628742 1.469881 2.536311 3.627951 1.545299 3.510738 3.861645 0.000000 5.923457 4.296086 4.606162 2.530282 3.857580 3.068122 1.537938 4.742305 3.494204 0.000000 3.818869 2.847555 5.784007 2.122054 1.106574 3.400226 2.503391 2.160301 4.553344 3.959700 0.000000 2.822738 3.324521 4.847331 2.185390 1.103909 2.655739 3.167825 2.207692 3.938518 4.553332 1.793472 0.000000 2.898489 3.761265 2.701617 2.133916 2.495241 1.106010 3.322757 3.191452 2.162696 4.116541 3.504761 2.215063 0.000000 4.534078 4.493485 2.703283 2.153127 3.241886 1.108402 2.539279 4.286687 2.176325 2.887198 3.940009 3.253197 1.786054 0.000000 5.279218 3.497093 5.683823 2.109761 2.611806 3.440168 1.105935 3.617970 4.376423 2.165983 2.172304 3.433144 4.133432 3.610100 0.000000 5.458295 4.509810 5.033006 2.155606 2.888786 2.797013 1.114301 4.301023 4.050398 2.180324 2.812577 3.202476 3.427935 2.462698 1.788938 0.000000 2.450860 2.066900 6.109259 3.434135 2.267694 4.345390 4.488481 1.095851 4.945767 5.655621 2.492933 2.730929 4.128647 5.294692 4.243022 5.062945 0.000000 4.662623 3.940096 2.050224 2.846305 4.174410 2.196691 3.414205 4.456105 1.101896 2.928037 4.936935 4.662206 3.088857 2.516210 4.263595 4.058731 5.543136 0.000000 3.051277 2.970802 2.140415 2.765974 3.552565 2.184637 3.972379 3.325923 1.108091 4.099895 4.517685 3.957721 2.522682 3.094692 4.639334 4.665347 4.354461 1.801243 0.000000 6.039158 4.823690 3.893186 2.846843 4.292304 2.803625 2.203703 5.197580 3.054461 1.103961 4.608867 4.811198 3.873460 2.365790 3.101439 2.548008 6.199495 2.418900 3.888396 0.000000 5.849338 3.868875 4.696577 2.791268 4.084483 3.429018 2.190522 4.619748 3.464283 1.104758 4.223755 4.941003 4.488907 3.535334 2.523260 3.106030 5.520742 2.748930 3.841305 1.791145 0.000000 6.940763 5.193645 5.603220 3.473533 4.656938 4.076327 2.174713 5.629968 4.571936 1.104970 4.546236 5.331210 5.086908 3.735913 2.485806 2.502777 6.460278 3.950967 5.202574 1.781313 1.790781 0.000000 3.198381 1.041936 4.297849 1.780475 2.216298 2.728270 2.752398 1.889838 2.859485 3.305039 2.739270 3.186913 3.242001 3.637763 2.851521 3.724686 2.825251 3.034913 2.439957 3.787122 2.910329 4.257244 0.000000 3.991547 5.087956 0.990346 4.130733 4.837142 2.773481 5.223296 4.979403 2.020248 5.346229 5.895227 4.724336 2.593098 3.152852 6.144422 5.491710 5.948106 2.870169 2.335828 4.716295 5.449494 6.371923 4.564808 0.000000 C6H14ClNO2 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 0 153.5227 AuxInfo=1/0/N:10,7,6,9,5,8,1,4,3,2/rA:24ClOONCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s3s6;s7;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1689203 0.8077748 0.5596994 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= 4278 NPrTT= 20754 LenC2= 4074 LenP2D= 13867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.79D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -901.427610590140 -901.399038566383 0.028572023757 -901.577097390579 -0.178058824196 -901.609002254341 -0.031904863762 -901.624442462713 -0.015440208372 -901.625316121320 -0.000873658607 -901.625382962109 -0.000066840789 -901.625388943493 -0.000005981384 -901.625320449729 0.000068493764 -901.625320334599 0.000000115130 -901.625320716325 -0.000000381726 -901.625320774138 -0.000000057813 -901.625320785481 -0.000000011343 -901.625320785777 -0.000000000296 -901.625320785797 -0.000000000020 -901.625320785804 -0.000000000007 -901.625320786 16 8.981896390360e+02 -3.477230414610e+03 1.001338129066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691256. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.46D-15 1.33D-09 XBig12= 9.56D+01 3.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.46D-15 1.33D-09 XBig12= 1.28D+01 8.41D-01. 72 vectors produced by pass 2 Test12= 5.46D-15 1.33D-09 XBig12= 9.58D-02 4.56D-02. 72 vectors produced by pass 3 Test12= 5.46D-15 1.33D-09 XBig12= 4.24D-05 8.96D-04. 33 vectors produced by pass 4 Test12= 5.46D-15 1.33D-09 XBig12= 2.22D-09 4.19D-06. 3 vectors produced by pass 5 Test12= 5.46D-15 1.33D-09 XBig12= 8.50D-14 5.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.538 -8.064 94.684 3.595 -2.987 73.498 150.603 -20.713 157.318 11.408 -16.251 128.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.200S 2017-08-29T01:29:03.000+02:00 -100.66015 -18.78221 -18.76096 -14.03447 -10.00913 -9.95489 -9.94777 -9.94339 -9.93427 -9.90344 -9.13891 -6.96294 -6.95218 -6.95186 -0.97566 -0.92701 -0.86341 -0.72877 -0.70268 -0.69203 -0.63784 -0.58168 -0.57549 -0.53168 -0.47328 -0.46562 -0.45204 -0.44928 -0.42282 -0.40879 -0.39579 -0.38691 -0.36624 -0.35737 -0.34194 -0.34014 -0.32810 -0.31887 -0.30109 -0.27715 -0.25289 -0.24021 -0.23652 -0.22811 -0.20951 -0.03858 0.02595 0.05130 0.06899 0.07431 0.08524 0.09431 0.10411 0.11021 0.11694 0.12399 0.12975 0.13932 0.15338 0.16212 0.16624 0.18031 0.18298 0.19082 0.19276 0.20146 0.23358 0.23791 0.24705 0.27301 0.28589 0.29803 0.30039 0.33486 0.33798 0.34328 0.35467 0.36621 0.37341 0.38899 0.40047 0.42016 0.44272 0.44892 0.46465 0.51244 0.58394 0.61748 0.63477 0.66893 0.68979 0.72408 0.73941 0.75625 0.78670 0.80411 0.82079 0.85698 0.85886 0.87759 0.89757 0.92045 0.93987 0.96092 0.98998 0.99135 1.02376 1.05602 1.06879 1.08264 1.08720 1.11942 1.13303 1.15982 1.19084 1.22034 1.25261 1.30692 1.36782 1.47684 1.64684 1.67151 5.93013 5.94950 5.96931 8.68257 22.42199 22.48327 22.50816 22.56966 22.61992 22.62478 31.49260 41.47599 41.49738 217.55393 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 Cl O O N C C C C C C H H H H H H H H H H H H H H -0.182318 -0.345762 -0.441114 -0.213009 -0.374379 -0.347916 -0.338421 -0.250968 -0.338547 -0.673970 0.231065 0.256657 0.229621 0.227869 0.220739 0.210172 0.284720 0.226866 0.223309 0.231393 0.222820 0.221044 0.376736 0.343395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O N C C C C C C -0.182318 0.030973 -0.097719 -0.213009 0.113342 0.109574 0.092489 0.033752 0.111628 0.001287 0.00000 1.06932167e+00 -1.22028655e+00 -1.03293231e+00 1.00537991e+02 -8.06427679e+00 9.46841411e+01 3.59522807e+00 -2.98747717e+00 7.34983397e+01 -20.3746 -9.0472 -7.8470 -0.0004 0.0017 0.0029 45.5804 56.5388 79.1878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5683 56.4943 79.1478 100.7525 135.5864 142.9702 205.5542 217.2955 259.0865 287.3287 312.5804 337.6555 376.9261 412.0492 460.7751 463.2035 510.8172 667.1758 783.7762 805.6575 818.4000 889.7780 926.7095 964.5905 971.7131 998.4449 1027.8445 1051.3405 1073.6946 1093.0846 1100.8804 1126.9323 1152.8685 1196.6450 1211.4394 1234.7128 1261.6616 1285.6443 1308.5271 1324.4084 1325.6321 1356.9191 1369.1773 1390.1667 1395.2589 1427.8043 1451.5862 1459.8862 1471.9314 1476.2326 1481.8710 1491.6864 2782.8878 2920.4223 2976.0188 2988.8451 2995.5454 2999.1925 3030.2755 3045.7749 3067.0292 3085.8918 3091.7681 3094.0089 3147.8177 3567.5063 6.1565 4.7646 3.0826 2.9549 3.2235 1.8940 4.4915 3.8953 1.2319 2.5615 9.5434 1.1420 3.4422 2.7829 2.4397 3.0069 4.4506 3.5965 1.1578 1.1492 3.9962 2.2554 2.1120 2.9965 1.4582 1.7542 2.6214 1.9952 3.1195 1.9560 1.7531 1.5832 1.5865 1.7667 1.3090 1.6277 1.5437 1.2402 1.2031 1.1365 1.3885 1.2067 1.3067 1.2688 1.2394 1.2159 1.0767 1.0832 1.0663 1.0555 1.0830 1.0710 1.0574 1.0682 1.0610 1.0360 1.0640 1.0596 1.0926 1.1018 1.1045 1.0996 1.1012 1.1013 1.0925 1.0664 0.0075 0.0090 0.0114 0.0177 0.0349 0.0228 0.1118 0.1084 0.0487 0.1246 0.5494 0.0767 0.2881 0.2784 0.3052 0.3801 0.6842 0.9432 0.4190 0.4395 1.5770 1.0521 1.0687 1.6427 0.8112 1.0303 1.6317 1.2993 2.1189 1.3770 1.2518 1.1846 1.2424 1.4906 1.1319 1.4621 1.4477 1.2078 1.2137 1.1746 1.4376 1.3091 1.4433 1.4447 1.4216 1.4605 1.3367 1.3602 1.3612 1.3553 1.4012 1.4041 4.8249 5.3676 5.5363 5.4527 5.6251 5.6156 5.9114 6.0222 6.1214 6.1697 6.2021 6.2116 6.3781 7.9966 5.0048 0.5260 2.0052 5.9612 0.9413 3.7244 2.1217 9.4817 0.1518 1.7184 13.7499 149.7117 1.0124 39.8967 11.3201 1.6909 75.4861 2.6730 14.7234 9.8279 21.0670 11.4910 15.0609 136.7417 49.7019 49.3867 30.1828 30.7520 12.9460 35.0995 116.8740 27.3705 32.3327 21.0448 24.7597 7.0928 67.4414 18.0948 6.6359 7.2034 2.1636 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