Gaussian 09 GINC-KIMIK2152 CBGUSER 000161771 EM64L-G09RevD.01 5-Sep-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 143.05280319999997 0 1 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7453.inp" -scrdir="/scratch/" chk=000161771.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 6 9 17 9 10 7 10 15 10 16 8 11 12 9 13 14 1.3721 1.359 0.981 1.223 1.2299 1.438 1.3931 1.0155 1.3848 1.0142 1.5231 1.0961 1.0955 1.5134 1.0961 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 10 1 1 10 5 5 5 8 8 11 7 7 7 9 9 13 2 2 3 4 4 5 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 10 15 15 10 16 16 8 11 12 11 12 12 9 13 14 13 14 14 3 8 8 5 6 6 111.8666 123.7424 118.0919 118.1614 118.7676 118.9202 122.3122 112.073 109.065 107.289 110.2981 110.4296 107.5347 112.9685 109.8405 109.5024 108.0154 108.1139 108.2762 123.0487 111.3613 125.589 124.7955 123.26 111.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 15 15 15 7 7 15 15 1 1 16 16 5 5 5 11 11 11 12 12 12 7 7 13 13 14 14 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 8 8 11 12 8 11 12 4 6 4 6 4 5 4 5 9 13 14 9 13 14 9 13 14 2 3 2 3 2 3 -0.128 -179.7921 -89.9963 32.4297 148.6243 89.2383 -148.3358 -32.1412 0.0033 179.9582 -179.2307 0.7241 0.042 -179.9137 179.9777 0.022 -179.1827 60.1518 -58.6296 59.0953 -61.5703 179.6483 -59.6271 179.7074 60.926 177.4574 -2.1963 -60.8428 119.5034 56.1157 -123.5381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2532 LenP2D= 9071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.08D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00303 0.00564 0.00704 0.01449 0.01773 0.02227 0.03487 0.04010 0.04447 0.04789 0.05387 0.05426 0.05649 0.09374 0.09571 0.12257 0.12829 0.13315 0.15688 0.16269 0.21581 0.22055 0.22689 0.23354 0.24725 0.25080 0.25552 0.27453 0.30396 0.31638 0.34093 0.34121 0.34216 0.34511 0.38648 0.40902 0.44890 0.45197 0.46581 0.50302 0.51457 0.54242 0.92152 0.92582 RFO step: Lambda=-7.86337678D-08. 1 2 3 0.00208233 0.00000226 0.00000000 0.00000159 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.78032 2.64597 1.88215 2.36503 2.36841 2.78265 2.61485 1.93014 2.78139 1.96214 2.92027 2.08438 2.08439 2.86129 2.08870 2.09094 1.90924 2.10680 2.09237 2.06841 1.90203 1.79906 1.96740 1.95531 1.89756 1.89773 1.90627 1.93071 1.87422 1.94465 1.91821 1.94434 1.90279 1.89285 1.85853 2.13337 1.93965 2.21016 2.19877 2.19977 1.88456 -0.01244 3.13321 -1.35098 0.75749 2.79287 1.59898 -2.57574 -0.54035 0.12782 -3.02684 -2.82472 0.30381 0.20048 -2.92804 -1.78561 1.36906 -3.07452 1.09756 -0.95810 1.10525 -1.00586 -3.06152 -0.95403 -3.06514 1.16238 -3.12726 0.01861 -1.00716 2.13871 1.00976 -2.12755 0.00000 -0.00004 0.00001 0.00009 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00001 0.00005 -0.00003 -0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00013 0.00001 0.00008 0.00022 0.00014 -0.00004 0.00010 0.00003 -0.00005 0.00005 0.00005 0.00003 0.00003 0.00001 0.00005 0.00004 -0.00009 -0.00020 0.00012 0.00002 0.00015 -0.00015 -0.00012 0.00003 0.00014 0.00005 -0.00017 0.00005 -0.00009 -0.00012 -0.00004 0.00017 -0.00003 0.00004 -0.00001 -0.00011 0.00016 -0.00005 -0.00016 0.00017 -0.00001 -0.00012 -0.00010 0.00086 0.00076 0.00075 0.00051 0.00040 0.00040 -0.00023 -0.00042 0.00011 -0.00008 -0.00017 0.00002 0.00000 0.00019 -0.00177 -0.00162 -0.00169 -0.00185 -0.00170 -0.00176 -0.00166 -0.00151 -0.00157 0.00021 0.00023 0.00005 0.00008 0.00005 0.00007 0.00006 -0.00006 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00011 -0.00003 0.00003 -0.00002 0.00000 -0.00006 0.00001 -0.00003 -0.00010 -0.00006 -0.00003 0.00010 -0.00021 -0.00023 0.00031 0.00003 0.00007 -0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00013 0.00013 -0.00013 0.00000 0.00014 0.00004 0.00000 -0.00004 -0.00002 -0.00010 0.00012 -0.00018 -0.00004 -0.00033 -0.00027 -0.00030 -0.00026 -0.00021 -0.00023 0.00043 0.00072 0.00038 0.00067 0.00053 0.00024 0.00076 0.00047 -0.00113 -0.00087 -0.00104 -0.00123 -0.00097 -0.00114 -0.00121 -0.00095 -0.00112 -0.00109 -0.00093 -0.00134 -0.00118 -0.00124 -0.00109 0.00019 -0.00004 0.00005 0.00022 0.00015 -0.00001 0.00014 -0.00002 -0.00016 0.00002 0.00008 0.00001 0.00002 -0.00005 0.00006 0.00000 -0.00019 -0.00026 0.00009 0.00012 -0.00006 -0.00038 0.00019 0.00006 0.00021 -0.00004 -0.00018 0.00005 -0.00010 -0.00013 -0.00017 0.00030 -0.00016 0.00004 0.00013 -0.00007 0.00016 -0.00009 -0.00017 0.00006 0.00011 -0.00031 -0.00014 0.00053 0.00048 0.00045 0.00024 0.00019 0.00016 0.00020 0.00031 0.00049 0.00060 0.00037 0.00027 0.00076 0.00066 -0.00290 -0.00249 -0.00273 -0.00307 -0.00267 -0.00290 -0.00287 -0.00246 -0.00270 -0.00088 -0.00070 -0.00129 -0.00111 -0.00119 -0.00102 2.78050 2.64592 1.88220 2.36526 2.36856 2.78264 2.61499 1.93012 2.78123 1.96216 2.92035 2.08439 2.08441 2.86124 2.08875 2.09095 1.90905 2.10654 2.09247 2.06853 1.90197 1.79868 1.96759 1.95536 1.89778 1.89769 1.90608 1.93076 1.87412 1.94452 1.91803 1.94463 1.90262 1.89290 1.85866 2.13330 1.93981 2.21007 2.19860 2.19984 1.88467 -0.01275 3.13307 -1.35044 0.75797 2.79333 1.59923 -2.57555 -0.54019 0.12802 -3.02653 -2.82423 0.30441 0.20085 -2.92777 -1.78485 1.36972 -3.07741 1.09507 -0.96083 1.10218 -1.00852 -3.06442 -0.95690 -3.06760 1.15969 -3.12814 0.01791 -1.00845 2.13761 1.00857 -2.12856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.007997 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 6 9 17 9 10 7 10 15 10 16 8 11 12 9 13 14 1.4713 1.4002 0.996 1.2515 1.2533 1.4725 1.3837 1.0214 1.4718 1.0383 1.5453 1.103 1.103 1.5141 1.1053 1.1065 -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 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 9 7 7 10 1 1 10 5 5 5 8 8 11 7 7 7 9 9 13 2 2 3 4 4 5 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 10 15 15 10 16 16 8 11 12 11 12 12 9 13 14 13 14 14 3 8 8 5 6 6 109.3913 120.7109 119.8841 118.5114 108.9785 103.0785 112.7235 112.0308 108.7225 108.7316 109.2211 110.6215 107.3851 111.4204 109.9051 111.4022 109.0216 108.4525 106.4861 122.2331 111.1336 126.6328 125.9802 126.0378 107.9773 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 17 17 10 10 10 15 15 15 7 7 15 15 1 1 16 16 5 5 5 11 11 11 12 12 12 7 7 13 13 14 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 8 8 11 12 8 11 12 4 6 4 6 4 5 4 5 9 13 14 9 13 14 9 13 14 2 3 2 3 2 -0.713 179.5198 -77.4052 43.4008 160.0199 91.615 -147.5789 -30.9598 7.3236 -173.4249 -161.8445 17.407 11.4865 -167.7644 -102.308 78.4411 -176.1568 62.8855 -54.8951 63.3263 -57.6313 -175.412 -54.6621 -175.6197 66.5996 -179.179 1.0664 -57.7061 122.5393 57.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.05280319999997 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.782099 0.000000 7.533866 2.270563 0.000000 2.725220 5.627099 5.140332 0.000000 3.578762 4.829039 4.275115 2.325712 0.000000 1.372081 6.765550 6.455562 2.301840 2.302232 0.000000 4.854483 3.726814 2.849213 2.899693 1.438046 3.673207 0.000000 5.566212 2.373916 2.437309 3.569938 2.456444 4.460197 1.523134 0.000000 6.974512 1.358986 1.223023 4.717733 3.804632 5.900249 2.531660 1.513391 0.000000 2.372562 5.623361 5.175778 1.229910 1.393110 1.384786 2.496858 3.329573 4.681335 0.000000 4.960887 4.049379 2.793189 2.616038 2.073421 3.964667 1.096079 2.163244 2.783282 2.644546 0.000000 5.576571 4.029497 2.825819 3.856042 2.050476 4.310431 1.095493 2.164463 2.789151 3.308126 1.767773 0.000000 5.185559 2.629256 3.109892 3.126798 2.720862 4.273883 2.157427 1.096052 2.125487 3.140632 2.507570 3.069321 0.000000 5.784532 2.595432 3.131273 4.225378 2.704242 4.601995 2.153394 1.096416 2.127031 3.721629 3.065948 2.500169 1.776845 0.000000 3.792670 5.289086 4.834095 3.202554 1.015459 2.421392 2.115274 2.992371 4.336614 2.075384 2.937287 2.309841 3.404615 2.879940 0.000000 2.063245 7.024898 6.751405 3.212897 2.485871 1.014163 3.923507 4.711801 6.177247 2.108922 4.419946 4.360788 4.694006 4.642506 2.168149 0.000000 8.688185 0.980983 2.394081 6.427277 5.679274 7.675412 4.472529 3.249607 1.949928 6.489417 4.676018 4.659319 3.535493 3.509093 6.149515 7.946954 0.000000 4.1454510 0.4422129 0.4381811 -14.03496 -10.04470 -10.03794 -9.94582 -9.92057 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13110 0.86117 1.03682 0.93690 1.13612 1.40402 1.33496 0.37469 0.47218 0.43855 1.13229 0.85943 0.95218 0.86765 1.03845 1.18355 1.25538 0.22474 0.39166 0.48959 1.13249 0.85921 0.97548 0.83937 1.27114 1.10110 1.02630 0.40463 0.27552 0.33487 1.13246 0.85924 0.97283 0.83375 1.28030 1.08848 1.03742 0.44301 0.38143 0.21988 1.15905 0.83133 0.81758 0.67502 0.96775 1.19597 0.98194 0.15578 0.46290 0.14967 1.15913 0.83121 0.83601 0.66492 0.85005 1.24272 0.97187 0.11347 0.42814 0.15641 1.17425 0.81433 0.73345 0.61909 0.77766 0.91167 0.97545 0.02839 0.10839 0.23861 1.17421 0.81417 0.73222 0.60535 0.85568 0.92029 0.93385 0.08627 0.14200 0.19230 1.17461 0.81402 0.81172 0.20242 0.89910 0.80518 0.75233 0.12264 0.07687 0.16383 1.17440 0.81453 0.79637 0.07592 0.84829 0.81363 0.87430 0.10028 0.14291 0.05804 0.50982 0.21488 0.51726 0.25000 0.50750 0.20701 0.51103 0.25277 0.50372 0.21412 0.49475 0.19706 0.47760 0.14223 -1.0498 -0.4434 5.6887 5.8017 -55.3117 -60.4085 -55.4518 -8.8666 9.5664 -3.4975 1.7456 -3.3512 1.6055 -8.8666 9.5664 -3.4975 -50.5745 0.3706 11.1055 12.3557 19.9639 26.7894 11.0738 -4.2912 -1.7285 7.2771 -2013.9402 -213.9371 -169.5844 -154.6434 63.1279 20.7286 -3.9178 24.3777 -3.5412 -448.8227 -397.1709 -62.9471 -34.7117 -1.6293 -4.6081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.05280319999997 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.618920 0.000000 7.549206 2.322954 0.000000 2.724485 5.315060 5.134447 0.000000 3.591548 4.905393 4.319097 2.350149 0.000000 1.471280 6.839873 6.529173 2.430560 2.310451 0.000000 4.867794 3.769098 2.858536 2.886718 1.472516 3.713809 0.000000 5.434351 2.404551 2.473923 3.295421 2.502702 4.501868 1.545342 0.000000 6.872587 1.400184 1.251521 4.518262 3.836070 5.944526 2.527793 1.514131 0.000000 2.395724 5.523908 5.182451 1.253308 1.383721 1.471846 2.482774 3.214877 4.598936 0.000000 5.006596 4.076399 2.855643 2.717642 2.104188 4.001543 1.103007 2.174170 2.795033 2.667951 0.000000 5.673961 4.061687 2.742420 3.927728 2.104307 4.376974 1.103009 2.192112 2.748338 3.355655 1.777721 0.000000 4.999348 2.645740 3.178024 2.720573 2.787625 4.339582 2.184674 1.105290 2.145964 3.000089 2.495208 3.101920 0.000000 5.583683 2.638495 3.168955 3.876220 2.750354 4.617391 2.204608 1.106479 2.139499 3.566761 3.103465 2.597410 1.772029 0.000000 3.810869 5.409645 4.874861 3.219245 1.021385 2.403264 2.170314 3.076844 4.391912 2.075369 2.981903 2.396677 3.512136 2.983414 0.000000 1.983469 7.511765 6.908584 3.028480 2.726609 1.038319 4.078823 5.127392 6.488336 2.103595 4.237797 4.588073 5.075776 5.323826 2.750196 0.000000 8.545933 0.995989 2.401377 6.154594 5.740910 7.747343 4.491660 3.273305 1.969404 6.400215 4.683869 4.649654 3.559456 3.555196 6.250646 8.371838 0.000000 3.8615755 0.4563846 0.4363393 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2540 LenP2D= 9066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -590.630530215195 -589.847172810750 0.783357404445 -590.459619484155 -0.612446673405 -590.867931001214 -0.408311517059 -590.877283305742 -0.009352304528 -590.907017987262 -0.029734681519 -590.910908650198 -0.003890662937 -590.911260705071 -0.000352054872 -590.911283441961 -0.000022736891 -590.911285403376 -0.000001961415 -590.911337306535 -0.000051903159 -590.911337245565 0.000000060970 -590.911337425376 -0.000000179811 -590.911337444671 -0.000000019295 -590.911337456354 -0.000000011684 -590.911337457427 -0.000000001073 -590.911337457433 -0.000000000006 -590.911337457449 -0.000000000016 -590.911337457 18 5.890381883477e+02 -2.441570215696e+03 7.359029498241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22493927. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13020242e-01 -1.74428170e-01 2.23810434e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 0.030002301 0.011907890 -0.011653084 -0.005301972 0.027790800 0.010504910 -0.016474576 -0.037484707 -0.019517373 -0.008285350 0.010263719 -0.042251940 0.019588629 0.000947744 0.013680736 -0.031942942 -0.016316352 0.024606365 -0.006178802 -0.007292767 -0.007812587 -0.006069973 0.002909727 -0.000209469 0.028776942 0.008968343 0.011731957 -0.004948536 -0.004956265 0.014446943 -0.000306365 -0.001041372 -0.004294344 -0.005238793 -0.005295040 0.000215554 0.002691379 0.005783540 -0.000820733 -0.000299583 0.005709193 0.005201159 -0.002124489 -0.001945063 0.005233541 0.017036797 0.002798806 0.005378304 -0.010924667 -0.002748197 -0.004439938 0.042251940 0.014522648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.928508924100 -590.928524996735 -0.000016072634 -590.928524546820 0.000000449915 -590.928525193396 -0.000000646577 -590.928525237239 -0.000000043843 -590.928525247320 -0.000000010080 -590.928525248426 -0.000000001106 -590.928525248479 -0.000000000053 -590.928525248483 -0.000000000004 -590.928525248486 -0.000000000003 -590.928525248 10 5.884132129276e+02 -2.430201421718e+03 7.306521427499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22493338. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 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 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 -24.286970 -18.821285 -18.780006 -18.762342 -14.099451 -14.053619 -10.051865 -10.048002 -9.960365 -9.931313 -1.104630 -1.028448 -0.982149 -0.948753 -0.880083 -0.809695 -0.729558 -0.642937 -0.573483 -0.549250 -0.532423 -0.491157 -0.464950 -0.444817 -0.427509 -0.425261 -0.396199 -0.392466 -0.379863 -0.370530 -0.349122 -0.344794 -0.330936 -0.325280 -0.287711 -0.258314 -0.248255 -0.239358 -0.229099 -0.071647 -0.063022 -0.039079 0.029805 0.032255 0.056431 0.089689 0.096020 0.120194 0.133769 0.147262 0.159649 0.173499 0.186165 0.195389 0.220497 0.247110 0.255082 0.259864 0.282409 0.309309 0.322718 0.340558 0.361092 0.373832 0.388342 0.396601 0.433403 0.445996 0.472477 0.476854 0.499167 0.535670 0.554138 0.601931 0.607094 0.619646 0.637652 0.674158 0.704802 0.738963 0.749762 0.781615 0.794761 0.815569 0.830053 0.830654 0.838698 0.887644 0.899959 0.910352 0.925231 0.984072 1.012815 1.051193 1.064807 1.078434 1.161727 1.280819 1.391337 1.432578 1.554786 1.648062 1.662758 1.797902 22.322246 22.382469 22.518561 22.623802 31.387830 31.444067 41.439732 41.510222 41.521072 52.893416 37.170151 29.116113 29.117249 29.117427 22.048152 22.046349 15.958262 15.958746 15.959233 15.955379 3.495509 2.511190 2.538502 2.853199 2.154042 2.309135 1.633422 1.740440 1.854762 1.664021 1.511519 2.006174 1.897845 1.187017 2.215323 1.796830 1.742364 2.159587 1.736483 2.211058 2.061154 2.259621 1.363707 3.095774 2.410762 2.430557 2.371305 2.154506 2.393737 3.312373 2.284250 2.356249 1.591318 1.393040 1.464195 1.350092 1.173713 2.125033 2.298490 1.482515 1.665620 2.153241 1.490575 1.563960 1.746635 1.516635 1.596909 1.624677 1.656986 1.769435 1.384882 1.424418 2.313809 2.322917 1.949467 2.396510 1.740440 2.328631 2.194889 3.207218 2.907909 2.931681 2.262640 2.224747 2.477614 2.607127 2.353222 2.353959 2.349189 2.759637 2.654501 2.795073 2.953745 2.784005 2.930403 2.937139 2.753851 3.067564 3.002612 3.000476 3.098514 3.164006 2.818603 2.668596 2.554410 2.851308 2.786151 3.280784 3.906773 3.293392 4.769819 5.111951 5.179941 6.007104 57.402962 57.400289 57.403376 57.380638 80.070539 80.074657 105.854830 105.843138 105.846476 135.446719 5.884132129276D+02 PT1192.400S Tue Sep 5 09:03:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N N C C C C H H H H H H H -0.126485 -0.394933 -0.220113 -0.248823 -0.396979 -0.253924 -0.381284 -0.456335 0.177286 0.301340 0.275303 0.232739 0.285493 0.236199 0.282161 0.308189 0.380164 0.00000 -14.05362 -10.05186 -10.04800 -9.96037 -9.93131 -1.10463 -1.02845 -0.98215 -0.94875 -0.88008 -0.80970 -0.72956 -0.64294 -0.57348 -0.54925 -0.53242 -0.49116 -0.46495 -0.44482 -0.42751 -0.42526 -0.39620 -0.39247 -0.37986 -0.37053 -0.34912 -0.34479 -0.33094 -0.32528 -0.28771 -0.25831 -0.24825 -0.23936 -0.22910 -0.07165 -0.06302 -0.03908 0.02981 0.03225 0.05643 0.08969 0.09602 0.12019 0.13377 0.14726 0.15965 0.17350 0.18616 0.19539 0.22050 0.24711 0.25508 0.25986 0.28241 0.30931 0.32272 0.34056 0.36109 0.37383 0.38834 0.39660 0.43340 0.44600 0.47248 0.47685 0.49917 0.53567 0.55414 0.60193 0.60709 0.61965 0.63765 0.67416 0.70480 0.73896 0.74976 0.78161 0.79476 0.81557 0.83005 0.83065 0.83870 0.88764 0.89996 0.91035 0.92523 0.98407 1.01281 1.05119 1.06481 1.07843 1.16173 1.28082 1.39134 1.43258 1.55479 1.64806 1.66276 1.79790 22.32225 22.38247 22.51856 22.62380 31.38783 31.44407 41.43973 41.51022 41.52107 52.89342 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 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 -24.28697 -18.82128 -18.78001 -18.76234 -14.09945 -14.05362 -10.05186 -10.04800 -9.96037 -9.93131 -1.10463 -1.02845 -0.98215 -0.94875 -0.88008 -0.80970 -0.72956 -0.64294 -0.57348 -0.54925 -0.53242 -0.49116 -0.46495 -0.44482 -0.42751 -0.42526 -0.39620 -0.39247 -0.37986 -0.37053 -0.34912 -0.34479 -0.33094 -0.32528 -0.28771 -0.25831 -0.24825 -0.23936 -0.22910 -0.07165 -0.06302 -0.03908 0.02981 0.03225 0.05643 0.08969 0.09602 0.12019 0.13377 0.14726 0.15965 0.17350 0.18616 0.19539 0.22050 0.24711 0.25508 0.25986 0.28241 0.30931 0.32272 0.34056 0.36109 0.37383 0.38834 0.39660 0.43340 0.44600 0.47248 0.47685 0.49917 0.53567 0.55414 0.60193 0.60709 0.61965 0.63765 0.67416 0.70480 0.73896 0.74976 0.78161 0.79476 0.81557 0.83005 0.83065 0.83870 0.88764 0.89996 0.91035 0.92523 0.98407 1.01281 1.05119 1.06481 1.07843 1.16173 1.28082 1.39134 1.43258 1.55479 1.64806 1.66276 1.79790 22.32225 22.38247 22.51856 22.62380 31.38783 31.44407 41.43973 41.51022 41.52107 52.89342 0.57960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.13277 0.00020 0.02633 -0.00024 0.01332 0.05205 0.01455 0.01465 0.01069 0.00151 0.00100 0.02714 0.01686 0.00232 -0.00301 0.00083 -0.00406 0.00263 0.00095 -0.00173 -0.00088 0.00008 0.00012 0.00139 -0.00005 0.00059 -0.00002 0.00079 0.00381 0.03393 -0.00265 -0.01154 0.00328 0.00856 -0.00318 0.00463 0.00243 0.00416 0.00241 0.00019 0.00174 -0.00074 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0.01650 0.14533 -0.05296 0.30326 -0.06031 -0.01644 -0.22039 0.05259 -0.46299 0.62533 -0.26817 1.21191 0.11048 -0.31570 0.04301 0.57747 -0.86881 -0.40271 -1.08355 0.00778 -0.15499 0.08273 -0.25994 -0.09925 0.60275 0.00027 -0.54305 -0.10654 0.34417 0.13988 -0.02135 0.31533 -0.00476 -0.01465 -0.01760 -0.05113 -0.06653 -0.00883 -0.00546 -0.00697 0.00306 0.00163 -0.00336 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13114 0.86120 1.03665 0.94042 1.23960 1.25510 1.35922 0.44590 0.44257 0.47031 1.13238 0.85936 0.95564 0.88897 1.03254 1.15762 1.25254 0.24247 0.38941 0.49785 1.13255 0.85916 0.97791 0.85498 1.25788 1.09212 1.02304 0.40578 0.27059 0.36479 1.13255 0.85915 0.97903 0.85022 1.28896 1.05071 1.03416 0.43101 0.35032 0.24656 1.15914 0.83125 0.82357 0.69241 0.96942 1.15515 0.99212 0.15290 0.42505 0.16653 1.15986 0.83031 0.89197 0.81408 0.84547 0.87512 1.14207 0.11199 0.14964 0.41907 1.17431 0.81432 0.73317 0.63364 0.76791 0.90642 0.96102 0.03858 0.11510 0.22674 1.17422 0.81421 0.72924 0.62850 0.84739 0.91038 0.93903 0.07962 0.12880 0.21058 1.17471 0.81400 0.81310 0.23144 0.88738 0.80264 0.72391 0.11768 0.05938 0.17675 1.17451 0.81439 0.79910 0.18040 0.84398 0.80242 0.84178 0.08520 0.15688 0.08786 0.50904 0.22721 0.51218 0.24204 0.50106 0.19624 0.50495 0.24624 0.49014 0.18435 0.49389 0.19266 0.47224 0.14756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N N C C C C H H H H H H H -0.182121 -0.408788 -0.238791 -0.222655 -0.367554 -0.239574 -0.371217 -0.461970 0.198996 0.213474 0.263752 0.245778 0.302698 0.248805 0.325515 0.313445 0.380206 0.00000 -5.22802010e-01 -9.12010489e-01 1.27596968e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3288 -2.3181 3.2432 4.2021 -57.2520 -60.4758 -57.2034 -15.2180 3.1821 -2.5480 1.0584 -2.1654 1.1070 -15.2180 3.1821 -2.5480 -38.8889 -10.5986 -11.3877 20.4199 -6.2925 -6.1345 -1.6336 -7.7688 -3.6095 4.0249 -1999.0279 -255.8330 -159.3517 -267.6895 -12.3131 -14.7510 12.3729 -43.9256 11.9180 -451.2358 -422.2902 -65.1204 -32.9872 -11.7800 -15.6465 0 -590.9285252 5.269E-9 3.148E-5 0.7868796,-1.6099364,0.8230568,-11.3141948,2.3658082,-1.8943578 C01 [X(C4H7F1N2O3)] -0.522802 -0.9120105 1.2759697 @ 0.000003954 -0.000017830 -0.000016572 0.000015863 -0.000023898 0.000024063 -0.000030698 -0.000078050 -0.000015960 -0.000017055 0.000024965 -0.000021241 -0.000001407 -0.000000020 0.000056371 -0.000058378 -0.000030962 -0.000001872 0.000032493 -0.000000250 -0.000040516 0.000001037 0.000001984 0.000050404 0.000028980 0.000133796 -0.000017614 0.000042207 -0.000013859 0.000024302 -0.000030464 -0.000002436 -0.000001489 0.000011296 -0.000001975 0.000007622 0.000006466 -0.000005868 -0.000017950 -0.000018236 -0.000006756 -0.000001395 -0.000022516 -0.000004944 -0.000010713 0.000039034 0.000032985 -0.000016219 -0.000002577 -0.000006883 -0.000001221 143.05280319999997 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000161771 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H7FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.05280319999997 0 1 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31590.inp" -scrdir="/scratch/" chk=000161771-Freq.chk nprocshared=8 mem=21GB #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 000161771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 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 (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| 0.000126 0.000032 0.023399 0.005995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.575145e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.2075448776 114 268 114 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.05280319999997 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.618920 0.000000 7.549207 2.322954 0.000000 2.724485 5.315060 5.134447 0.000000 3.591548 4.905392 4.319097 2.350149 0.000000 1.471280 6.839873 6.529173 2.430560 2.310451 0.000000 4.867794 3.769097 2.858537 2.886718 1.472516 3.713809 0.000000 5.434351 2.404550 2.473924 3.295422 2.502702 4.501868 1.545342 0.000000 6.872588 1.400184 1.251521 4.518263 3.836070 5.944526 2.527794 1.514132 0.000000 2.395723 5.523908 5.182452 1.253307 1.383722 1.471845 2.482775 3.214878 4.598937 0.000000 5.006596 4.076399 2.855643 2.717642 2.104188 4.001543 1.103007 2.174170 2.795034 2.667952 0.000000 5.673961 4.061687 2.742420 3.927728 2.104307 4.376974 1.103009 2.192113 2.748339 3.355656 1.777720 0.000000 4.999348 2.645739 3.178025 2.720573 2.787625 4.339582 2.184675 1.105290 2.145965 3.000089 2.495208 3.101921 0.000000 5.583683 2.638495 3.168956 3.876220 2.750353 4.617390 2.204608 1.106479 2.139499 3.566761 3.103464 2.597410 1.772029 0.000000 3.810868 5.409644 4.874861 3.219244 1.021385 2.403264 2.170314 3.076845 4.391912 2.075369 2.981903 2.396677 3.512137 2.983414 0.000000 1.983468 7.511764 6.908584 3.028479 2.726609 1.038319 4.078823 5.127393 6.488336 2.103595 4.237796 4.588073 5.075776 5.323825 2.750196 0.000000 8.545932 0.995989 2.401378 6.154594 5.740910 7.747343 4.491660 3.273305 1.969404 6.400215 4.683869 4.649654 3.559456 3.555196 6.250646 8.371838 0.000000 C4H7FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.05280319999997 AuxInfo=1/0/N:8,7,9,10,1,5,6,2,3,4/CRV:3.3,4.3,9.1,10.1/rA:17FOO1O1NNCCC3C3HHHHHHH/rB:;;;;s1;s5;s7;s2s3s8;s4s5s6;s7;s7;s8;s8;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;; 3.8615754 0.4563846 0.4363393 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= 2775 NPrTT= 14427 LenC2= 2540 LenP2D= 9066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -590.661236185625 -590.375815091793 0.285421093832 -590.827514607447 -0.451699515654 -590.892699795461 -0.065185188014 -590.922369087289 -0.029669291828 -590.928277573961 -0.005908486672 -590.928531477385 -0.000253903424 -590.928571973539 -0.000040496153 -590.928580664813 -0.000008691274 -590.928503317377 0.000077347436 -590.928502808803 0.000000508573 -590.928503432191 -0.000000623388 -590.928503444745 -0.000000012554 -590.928503453520 -0.000000008775 -590.928503454715 -0.000000001196 -590.928503454742 -0.000000000027 -590.928503454748 -0.000000000005 -590.928503454751 -0.000000000003 -590.928503455 18 5.884133013993e+02 -2.430201613154e+03 7.306522634220e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22493070. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22482058. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.42D-15 1.85D-09 XBig12= 9.53D+01 4.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.42D-15 1.85D-09 XBig12= 7.00D+01 2.07D+00. 51 vectors produced by pass 2 Test12= 5.42D-15 1.85D-09 XBig12= 2.74D-01 1.18D-01. 51 vectors produced by pass 3 Test12= 5.42D-15 1.85D-09 XBig12= 2.07D-04 4.02D-03. 36 vectors produced by pass 4 Test12= 5.42D-15 1.85D-09 XBig12= 3.02D-08 3.16D-05. 5 vectors produced by pass 5 Test12= 5.42D-15 1.85D-09 XBig12= 1.97D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 5.42D-15 1.85D-09 XBig12= 4.38D-16 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 247 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.886 -2.273 63.295 -3.087 -1.314 51.053 125.114 -13.023 131.573 -8.117 -6.647 97.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.300S Tue Sep 5 09:05:04 2017 -24.28697 -18.82128 -18.78001 -18.76234 -14.09945 -14.05361 -10.05186 -10.04800 -9.96036 -9.93131 -1.10463 -1.02845 -0.98215 -0.94875 -0.88008 -0.80969 -0.72956 -0.64294 -0.57348 -0.54925 -0.53242 -0.49115 -0.46495 -0.44482 -0.42751 -0.42526 -0.39620 -0.39246 -0.37986 -0.37053 -0.34912 -0.34479 -0.33094 -0.32528 -0.28771 -0.25831 -0.24825 -0.23935 -0.22910 -0.07164 -0.06302 -0.03908 0.02980 0.03226 0.05643 0.08969 0.09602 0.12020 0.13378 0.14728 0.15965 0.17351 0.18617 0.19541 0.22050 0.24711 0.25509 0.25989 0.28243 0.30932 0.32273 0.34058 0.36110 0.37385 0.38835 0.39660 0.43341 0.44600 0.47247 0.47686 0.49918 0.53568 0.55414 0.60193 0.60710 0.61964 0.63764 0.67415 0.70481 0.73896 0.74976 0.78162 0.79476 0.81558 0.83007 0.83066 0.83870 0.88765 0.89996 0.91036 0.92523 0.98405 1.01283 1.05120 1.06480 1.07844 1.16173 1.28082 1.39137 1.43259 1.55480 1.64806 1.66276 1.79792 22.32225 22.38247 22.51856 22.62380 31.38784 31.44408 41.43973 41.51022 41.52107 52.89342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N N C C C C H H H H H H H -0.182127 -0.408804 -0.238822 -0.222676 -0.367545 -0.239576 -0.371178 -0.461898 0.199060 0.213486 0.263744 0.245754 0.302664 0.248773 0.325506 0.313441 0.380198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O O O N N C C C C -0.182127 -0.028605 -0.238822 -0.222676 -0.042039 0.073865 0.138320 0.089539 0.199060 0.213486 0.00000 -4.93343758e-01 1.30006872e+00 -8.94263274e-01 9.18857247e+01 -2.27283028e+00 6.32950972e+01 -3.08745151e+00 -1.31367004e+00 5.10526072e+01 -7.7391 -4.1098 0.0000 0.0009 0.0009 5.7258 26.7538 47.9745 52.2372 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 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 26.5251 47.9520 52.2328 82.7103 84.8901 178.5956 216.4499 268.5438 310.5739 440.2439 477.1079 505.7631 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