Gaussian 09 GINC-KIMIK2065 CBGUSER 000181161 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 500.77580999999986 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1444.inp" -scrdir="/scratch/" chk=000181161.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 000181161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 127 127 16 16 16 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 7 13 8 14 9 15 10 11 10 12 11 12 2.0739 2.0739 2.0739 1.3481 1.0204 1.3481 1.0204 1.3481 1.0204 1.4059 1.4089 1.4089 1.4059 1.4059 1.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 4 4 10 5 5 10 6 6 11 1 1 7 2 2 7 3 3 8 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 7 8 8 7 9 9 8 9 9 112.4312 112.4303 112.4313 115.8495 122.8778 121.2727 122.8778 115.8496 121.2726 115.8499 122.8781 121.2721 120.3709 120.902 118.727 120.9017 120.3707 118.7276 120.3704 120.9015 118.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 11 10 12 11 12 1 8 1 8 2 9 2 9 1 7 1 7 3 9 3 9 2 7 2 7 3 8 3 8 -179.9987 0.0023 0.0053 -179.996 179.9997 0.0002 0.0014 -179.9987 -179.9996 0.0003 -0.001 179.9993 -179.9999 0.0004 -0.0023 179.9978 179.9991 -0.0008 0.0018 -179.9981 -179.9995 0.0006 0.0002 179.9999 179.9997 -0.0006 -0.0003 179.9996 -179.9998 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 9993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.46D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01982 0.01982 0.01991 0.01991 0.02000 0.02000 0.02058 0.02058 0.02068 0.02378 0.02378 0.02378 0.14656 0.14938 0.14938 0.16000 0.16000 0.16700 0.22384 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.26330 0.41049 0.41049 0.43553 0.44282 0.44282 0.44433 0.44434 0.44585 0.47751 0.51613 0.55422 0.55423 RFO step: Lambda=-2.82885948D-05 EMin= 1.98167951D-02 1 2 3 0.00174339 0.00000159 0.00000000 0.00000072 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.03848 4.03797 4.03941 2.61642 1.88208 2.61625 1.88206 2.61646 1.88222 2.67716 2.68196 2.68224 2.67735 2.67702 2.68226 1.92843 1.92806 1.92616 2.04858 2.14814 2.08646 2.14806 2.04889 2.08624 2.04913 2.14757 2.08648 2.08526 2.09547 2.10246 2.09495 2.08586 2.10237 2.08678 2.09404 2.10236 -3.14158 0.00001 0.00003 -3.14156 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00011 0.00013 0.00009 0.00082 0.00133 0.00079 0.00133 0.00080 0.00131 -0.00060 -0.00070 -0.00073 -0.00062 -0.00057 -0.00077 0.00013 0.00012 0.00011 0.00044 -0.00019 -0.00024 -0.00023 0.00046 -0.00023 0.00048 -0.00027 -0.00022 0.00003 -0.00027 0.00024 -0.00027 0.00006 0.00021 0.00008 -0.00031 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00018 0.00020 0.00052 -0.00035 0.00052 -0.00034 0.00054 -0.00033 -0.00040 -0.00019 -0.00019 -0.00040 -0.00040 -0.00017 -0.00076 -0.00076 -0.00074 0.00011 0.00035 -0.00047 0.00036 0.00011 -0.00047 0.00010 0.00038 -0.00048 -0.00038 -0.00010 0.00047 -0.00011 -0.00037 0.00047 -0.00037 -0.00010 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00125 0.00102 0.00164 0.00307 0.00156 0.00306 0.00159 0.00302 -0.00122 -0.00154 -0.00162 -0.00128 -0.00117 -0.00173 0.00095 0.00083 0.00079 0.00187 -0.00088 -0.00098 -0.00103 0.00198 -0.00095 0.00208 -0.00120 -0.00088 0.00017 -0.00115 0.00098 -0.00117 0.00028 0.00089 0.00037 -0.00132 0.00094 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00143 0.00122 0.00216 0.00273 0.00209 0.00272 0.00213 0.00269 -0.00163 -0.00174 -0.00181 -0.00169 -0.00157 -0.00189 0.00018 0.00007 0.00005 0.00198 -0.00053 -0.00145 -0.00068 0.00210 -0.00142 0.00218 -0.00082 -0.00136 -0.00021 -0.00125 0.00146 -0.00127 -0.00009 0.00136 0.00000 -0.00142 0.00142 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4.03979 4.03940 4.04064 2.61858 1.88480 2.61834 1.88478 2.61859 1.88491 2.67553 2.68023 2.68043 2.67567 2.67545 2.68037 1.92861 1.92813 1.92621 2.05057 2.14761 2.08501 2.14738 2.05098 2.08482 2.05131 2.14675 2.08512 2.08505 2.09422 2.10391 2.09368 2.08578 2.10373 2.08678 2.09263 2.10378 -3.14159 0.00001 0.00002 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001332 0.000414 0.005506 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485750e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 7 13 8 14 9 15 10 11 10 12 11 12 2.1371 2.1368 2.1376 1.3845 0.996 1.3845 0.9959 1.3846 0.996 1.4167 1.4192 1.4194 1.4168 1.4166 1.4194 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0013|-DE/DX = 0.0008|-DE/DX = 0.0013|-DE/DX = 0.0008|-DE/DX = 0.0013|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 8 9 4 4 10 5 5 10 6 6 11 1 1 7 2 2 7 3 3 8 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 7 8 8 7 9 9 8 9 9 110.491 110.4699 110.3606 117.3753 123.0791 119.5456 123.0749 117.3926 119.5325 117.4066 123.0467 119.5467 119.4766 120.0614 120.462 120.032 119.5111 120.4568 119.5637 119.9799 120.4563 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 10 11 10 12 11 12 1 8 1 8 2 9 2 9 1 7 1 7 3 9 3 9 2 7 2 7 3 8 3 -179.9993 0.0008 0.0019 -179.9983 179.9998 -0.0002 0.0002 -180.0 180.0001 -0.0001 0.0 180.0 -179.9999 0.0001 -0.0005 179.9997 179.9997 -0.0001 0.0003 -179.9996 -179.9999 0.0002 0.0 -180.0 180.0 0.0 0.0 179.9999 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 500.77580999999986 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 6.045279 0.000000 6.045267 6.045258 0.000000 3.096287 3.270549 6.234505 0.000000 3.270563 6.234514 3.096260 4.754721 0.000000 6.234540 3.096280 3.270545 4.754729 4.754722 0.000000 3.037416 3.047536 4.888494 1.348127 3.677736 3.623502 0.000000 3.047548 4.888504 3.037392 3.623491 1.348127 3.677744 2.421883 0.000000 4.888524 3.037401 3.047526 3.677739 3.623492 1.348132 2.421888 2.421887 0.000000 2.073930 4.376243 4.371552 2.333793 2.421709 4.161026 1.405856 1.408919 2.814607 0.000000 4.371576 2.073921 4.376227 2.421710 4.161009 2.333799 1.408920 2.814596 1.405853 2.453148 0.000000 4.376248 4.371555 2.073917 4.161004 2.333788 2.421714 2.814590 1.405850 1.408916 2.453141 2.453135 0.000000 4.110406 2.632099 6.733654 1.020352 5.614122 4.761120 1.976948 4.394715 3.906915 3.225104 2.513790 4.681637 0.000000 2.632099 6.733653 4.110381 4.761101 1.020352 5.614119 3.906900 1.976937 4.394709 2.513774 4.681632 3.225092 5.711407 0.000000 6.733689 4.110399 2.632102 5.614129 4.761115 1.020351 4.394726 3.906922 1.976952 4.681658 3.225108 2.513800 5.711425 5.711418 0.000000 0.1953280 0.1953265 0.0976636 -10.00216 -9.95778 -9.95778 -9.95776 -1.01300 -1.00941 -1.00941 -0.81198 -0.73651 -0.73651 -0.67085 -0.65454 -0.65454 -0.58087 -0.58087 -0.57188 -0.48722 -0.47768 -0.47768 -0.42023 -0.41663 -0.37091 -0.37091 -0.36744 -0.36743 -0.33622 -0.33621 -0.33013 -0.27936 -0.27912 -0.27912 -0.26259 -0.26258 -0.25064 -0.24452 -0.20264 -0.20264 -0.09372 -0.05611 -0.05610 -0.04332 -0.04332 0.00786 0.00787 0.01502 0.02847 0.03721 0.04490 0.04491 0.04951 0.04956 0.06446 0.07105 0.07106 0.08898 0.16281 0.16283 0.16869 0.21300 0.21301 0.27075 0.27080 0.27313 0.27865 0.33659 0.33663 0.34336 0.37771 0.37772 0.39069 0.39074 0.39909 0.39910 0.40614 0.45957 0.45960 0.47342 0.49595 0.49640 0.50400 0.50403 0.54853 0.59842 0.64434 0.64971 0.65955 0.65959 0.70737 0.70738 0.73166 0.76172 0.76174 0.77031 0.77036 0.81790 0.83344 0.83345 0.91702 0.91703 0.92267 1.01686 1.01693 1.05374 1.13054 1.13059 1.13515 1.27641 1.29553 1.29559 1.65186 1.76232 1.76234 12.78272 14.08657 14.08662 22.22004 22.51639 22.51640 22.65379 22.65380 22.78827 41.47706 41.52958 41.52958 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 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03595 0.97523 0.71011 1.05248 1.07049 0.27539 0.77554 0.84716 0.01051 0.02413 0.02909 1.03596 0.97526 0.91650 0.84600 1.07065 0.58042 0.47046 0.84702 0.01432 0.02036 0.02910 1.03594 0.97524 1.01727 0.74535 1.07050 0.72050 0.33040 0.84717 0.02716 0.00749 0.02908 1.13226 0.85945 0.94700 0.89624 1.18522 0.98893 1.29745 0.39039 0.19468 0.51086 1.13226 0.85945 0.94700 0.89624 1.02302 1.15112 1.29745 0.21947 0.36557 0.51086 1.13226 0.85945 0.94700 0.89624 1.05297 1.12116 1.29745 0.26773 0.31731 0.51085 1.17436 0.81395 0.77691 0.21958 0.92933 0.81419 0.82242 -0.42342 -0.05103 0.13834 1.17436 0.81395 0.77691 0.21958 0.88921 0.85430 0.82243 -0.28497 -0.18926 0.13831 1.17436 0.81395 0.77690 0.21958 0.79674 0.94678 0.82241 -0.00316 -0.47120 0.13837 1.17424 0.81411 0.71421 0.78500 0.79009 0.90463 0.93199 0.06579 0.39060 0.35221 1.17424 0.81411 0.71421 0.78499 0.85606 0.83866 0.93198 0.21639 0.24015 0.35219 1.17424 0.81411 0.71421 0.78496 0.89592 0.79883 0.93197 0.40251 0.05373 0.35222 0.45738 0.19654 0.45738 0.19652 0.45738 0.19652 0.0004 -0.0002 0.0002 0.0005 -103.1546 -103.1536 -116.0403 -0.0032 0.0003 -0.0002 4.2949 4.2959 -8.5908 -0.0032 0.0003 -0.0002 -36.0196 -23.1335 0.0132 36.0497 23.1490 0.0025 0.0069 0.0038 0.0072 -0.0002 -2700.3021 -2700.2491 -173.0265 -0.0431 -0.0478 -0.0438 0.0282 -0.0656 0.0367 -900.1095 -549.1384 -549.1297 0.0087 -0.0184 -0.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.77580999999986 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 6.150922 0.000000 6.154052 6.151092 0.000000 3.168374 3.316869 6.356663 0.000000 3.317877 6.355952 3.171630 4.858225 0.000000 6.356108 3.169831 3.315367 4.858572 4.858235 0.000000 3.090897 3.100919 4.973540 1.384549 3.747088 3.702221 0.000000 3.101718 4.972930 3.092726 3.702164 1.384459 3.747046 2.461808 0.000000 4.972973 3.091103 3.100977 3.746977 3.702275 1.384570 2.461552 2.461838 0.000000 2.137072 4.433940 4.430588 2.393290 2.464990 4.219360 1.416693 1.419379 2.835918 0.000000 4.429086 2.136802 4.434189 2.464990 4.219457 2.393642 1.419233 2.836141 1.416618 2.450343 0.000000 4.434610 4.429291 2.137565 4.219378 2.393521 2.464770 2.835982 1.416795 1.419392 2.450393 2.450428 0.000000 4.161882 2.655260 6.804696 0.995951 5.675567 4.820629 1.968330 4.426716 3.927608 3.238326 2.520864 4.690299 0.000000 2.656003 6.803804 4.165201 4.819679 0.995945 5.675312 3.927264 1.968004 4.426463 2.520428 4.689941 3.238330 5.729742 0.000000 6.802339 4.163596 2.651038 5.674530 4.817582 0.996026 4.425166 3.925183 1.966908 4.688128 3.237573 2.518183 5.729730 5.727478 0.000000 0.1887491 0.1885238 0.0943182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 9939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.63D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 127 127 127 127 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -489.664468762551 -489.677562509022 -0.013093746471 -489.802770460599 -0.125207951577 -489.800159312385 0.002611148214 -489.805339288129 -0.005179975744 -489.805434239649 -0.000094951521 -489.805448347154 -0.000014107504 -489.805448457237 -0.000000110083 -489.805448462545 -0.000000005308 -489.805448462578 -0.000000000033 -489.805448462589 -0.000000000010 -489.805448462578 0.000000000011 -489.805448463 12 4.643299804732e+02 -2.328413576317e+03 7.762275432919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 402653184 MDV= 367424829 LenX= 367424829 LenY= 367407747 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.63626002e-04 -7.22823856e-05 5.94434318e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 53 53 8 8 8 6 6 6 6 6 6 1 1 1 -0.019025856 -0.003192440 -0.000000924 0.012180977 -0.014844041 0.000000824 0.006949748 0.018084480 -0.000000236 -0.000013000 -0.044698917 0.000002270 -0.038709536 0.022316178 0.000000120 0.038847529 0.022362613 0.000001597 0.004858739 0.009261027 -0.000000973 0.005519099 -0.008794185 -0.000000702 -0.010402464 -0.000425755 -0.000001170 0.016290546 0.006196095 0.000001221 -0.013518704 0.011020504 0.000000060 -0.002763572 -0.017231942 0.000000561 -0.011293624 0.013817724 -0.000001536 0.017665113 0.002838503 -0.000001188 -0.006584996 -0.016709845 0.000000077 0.044698917 0.014390727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -489.814811370497 -489.815012252345 -0.000200881848 -489.814989194472 0.000023057873 -489.815022877637 -0.000033683164 -489.815023588156 -0.000000710519 -489.815023713895 -0.000000125739 -489.815023714717 -0.000000000823 -489.815023715012 -0.000000000295 -489.815023715021 -0.000000000009 -489.815023715027 -0.000000000006 -489.815023715026 0.000000000000 -489.815023715 11 4.638647892180e+02 -2.309401034079e+03 7.669363855037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 402653184 MDV= 367424829 LenX= 367424829 LenY= 367407747 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 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 -18.818273 -18.818244 -18.818215 -10.011210 -10.011163 -10.011125 -9.971066 -9.971021 -9.970992 -1.006127 -1.003005 -1.002973 -0.814845 -0.732198 -0.732149 -0.666637 -0.656477 -0.656398 -0.581512 -0.581459 -0.567101 -0.485172 -0.480969 -0.480881 -0.415512 -0.413819 -0.365495 -0.365473 -0.365188 -0.365148 -0.338794 -0.338768 -0.337262 -0.280158 -0.277497 -0.277462 -0.263524 -0.263433 -0.253038 -0.248080 -0.210073 -0.210041 -0.112018 -0.071342 -0.071221 -0.053609 -0.053591 0.011387 0.011505 0.016007 0.028907 0.038054 0.042854 0.042888 0.049129 0.049164 0.063918 0.074225 0.074229 0.078060 0.137339 0.155474 0.155489 0.191341 0.191365 0.264495 0.264534 0.275309 0.281939 0.334033 0.334059 0.338106 0.362949 0.362980 0.381612 0.381662 0.386803 0.386829 0.406548 0.456683 0.456735 0.464756 0.492155 0.495984 0.502315 0.502348 0.526427 0.582667 0.645838 0.651471 0.660554 0.660641 0.699930 0.699975 0.732401 0.754875 0.754953 0.769540 0.769620 0.828778 0.838747 0.838950 0.910131 0.918198 0.918330 1.020028 1.020170 1.040340 1.111441 1.111680 1.118846 1.221511 1.244804 1.244997 1.645469 1.752982 1.753212 12.694552 13.877270 13.878890 22.206147 22.504913 22.504995 22.635305 22.635413 22.760311 41.468290 41.522594 41.522692 29.115964 29.115993 29.116026 15.956428 15.956524 15.956884 15.955760 15.955692 15.957012 2.534645 2.584507 2.584494 1.646224 1.379167 1.379613 0.524749 1.187357 1.187409 1.524228 1.524526 1.739272 1.563904 1.865101 1.865533 1.167976 1.038636 1.659385 1.659019 1.508923 1.506828 1.823130 1.823632 2.209265 1.843033 0.893831 0.894051 0.632442 0.632260 0.762460 0.837554 1.431627 1.431331 1.296979 1.307862 1.307499 1.809453 1.809470 0.776128 0.774563 1.352543 0.186258 0.469290 0.314002 0.314259 0.178508 0.178545 0.489430 1.031738 1.032585 2.081526 2.856814 2.007581 2.008143 2.012897 2.012995 1.401901 1.400752 1.288045 1.099374 1.392972 1.392850 1.085570 2.918476 2.917620 2.490171 2.490529 1.503575 1.503707 1.696265 1.682911 1.682333 1.766868 2.200687 1.605975 1.786196 1.786481 3.444277 3.157027 2.330853 2.328044 1.755751 1.757254 2.589495 2.589991 1.377083 2.334381 2.334248 1.197994 1.197849 3.159532 3.034656 3.037092 1.857453 2.688944 2.688570 2.793277 2.793041 2.420772 2.481247 2.481856 3.008956 1.754627 2.140109 2.139643 5.000310 5.165777 5.166020 2.831652 2.974554 2.974830 57.367735 57.374364 57.374514 57.345953 57.345883 57.377387 105.847508 105.844180 105.844173 4.638647892180D+02 PT290.400S 2017-09-19T20:12:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I I O O O C C C C C C H H H 0.193917 0.193957 0.193886 -0.402458 -0.402434 -0.402428 0.785377 0.785184 0.785272 -0.922865 -0.922993 -0.922690 0.346079 0.346100 0.346095 0.00000 -10.01113 -9.97107 -9.97102 -9.97099 -1.00613 -1.00301 -1.00297 -0.81485 -0.73220 -0.73215 -0.66664 -0.65648 -0.65640 -0.58151 -0.58146 -0.56710 -0.48517 -0.48097 -0.48088 -0.41551 -0.41382 -0.36550 -0.36547 -0.36519 -0.36515 -0.33879 -0.33877 -0.33726 -0.28016 -0.27750 -0.27746 -0.26352 -0.26343 -0.25304 -0.24808 -0.21007 -0.21004 -0.11202 -0.07134 -0.07122 -0.05361 -0.05359 0.01139 0.01150 0.01601 0.02891 0.03805 0.04285 0.04289 0.04913 0.04916 0.06392 0.07422 0.07423 0.07806 0.13734 0.15547 0.15549 0.19134 0.19136 0.26449 0.26453 0.27531 0.28194 0.33403 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-0.18814 0.00000 0.03555 -0.00001 0.00001 -0.63710 0.06971 -0.03345 -0.07213 -0.41793 0.00000 -0.00001 0.09523 0.11214 0.12468 -0.18617 0.03200 -0.00001 0.14301 -0.47932 0.00612 -0.28121 -0.09968 0.00001 0.36666 -0.25161 0.00001 0.00001 0.00001 -0.87686 -0.39057 -0.00004 -0.00001 1.27279 0.28014 1.17734 -0.23467 0.46956 -0.71992 -0.22871 0.89517 -0.47236 0.37037 -0.26453 0.13553 0.09474 0.59266 0.33535 0.30093 -0.05257 0.27338 -0.48246 0.29835 0.26345 -0.00089 -0.00136 -0.04789 -0.01062 -0.05403 0.04622 -0.00355 0.00084 -0.00406 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03762 0.96876 0.69627 1.05356 1.07045 0.28981 0.78871 0.85265 0.00981 0.02369 0.02842 1.03763 0.96884 0.91223 0.83759 1.07065 0.59451 0.48396 0.85250 0.01390 0.01956 0.02839 1.03764 0.96881 1.01602 0.73378 1.07052 0.73302 0.34556 0.85278 0.02639 0.00695 0.02834 1.13230 0.85941 0.95008 0.90070 1.17683 0.97834 1.30317 0.37727 0.20378 0.51659 1.13230 0.85941 0.95008 0.90074 1.02047 1.13469 1.30319 0.21043 0.37046 0.51653 1.13230 0.85941 0.95018 0.90084 1.03551 1.11945 1.30314 0.28394 0.29669 0.51650 1.17441 0.81400 0.77358 0.26247 0.91514 0.80502 0.82218 -0.37289 -0.04409 0.15154 1.17441 0.81400 0.77359 0.26286 0.87822 0.84187 0.82220 -0.25043 -0.16484 0.15153 1.17441 0.81400 0.77359 0.26255 0.78692 0.93331 0.82213 -0.00130 -0.41603 0.15167 1.17434 0.81410 0.71810 0.77085 0.76906 0.89583 0.91633 0.10814 0.32023 0.33867 1.17434 0.81410 0.71811 0.77082 0.84276 0.82234 0.91633 0.19105 0.23681 0.33861 1.17434 0.81410 0.71812 0.77074 0.88558 0.77903 0.91635 0.34309 0.08467 0.33862 0.47100 0.18361 0.47103 0.18352 0.47106 0.18408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I I O O O C C C C C C H H H 0.180232 0.180225 0.180192 -0.398471 -0.398312 -0.397968 0.698631 0.696595 0.698745 -0.825658 -0.825265 -0.824642 0.345386 0.345451 0.344859 0.00000 -2.27187546e-03 -3.11152851e-04 2.49499597e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0058 -0.0008 0.0001 0.0058 -103.7406 -103.6917 -116.4493 -0.0013 0.0004 -0.0003 4.2199 4.2689 -8.4888 -0.0013 0.0004 -0.0003 -40.1912 -22.0458 0.0142 39.9215 22.1169 0.0021 -0.0418 0.0282 0.0072 -0.0002 -2791.1407 -2789.9792 -173.5175 -0.8068 -0.0515 -0.5563 0.0278 -0.0725 0.0379 -929.9652 -566.7884 -566.7099 0.0087 -0.0195 -0.2717 0 -489.8150237 4.083E-9 5.949E-4 3.1374231,3.1737858,-6.3112089,-0.0009687,0.0003252,-0.0002165 C01 [X(C6H3I3O3)] -0.0022719 -0.0003112 0.0000249 @ -0.000119040 0.000054137 -0.000000076 0.000018248 -0.000148971 -0.000000004 0.000122023 0.000054836 -0.000000023 -0.000973599 0.000090443 0.000000165 0.000566208 0.000764497 0.000000559 0.000401519 -0.000833838 0.000000016 0.000138672 0.001045548 -0.000000064 0.000853540 -0.000645255 -0.000000075 -0.001011634 -0.000368446 0.000000074 0.001180855 0.000329034 0.000000228 -0.000850729 0.000866854 -0.000000063 -0.000315085 -0.001183108 -0.000000207 0.000922393 -0.000962309 -0.000000092 -0.001286136 -0.000325710 -0.000000408 0.000352767 0.001262289 -0.000000030 500.77580999999986 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000181161 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3I3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 500.77580999999986 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1746.inp" -scrdir="/scratch/" chk=000181161-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 000181161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 127 127 16 16 16 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 0 0 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 (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| 0.001289 0.000596 0.009697 0.002659 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.724365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.7848189835 129 285 129 42 42 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.77580999999986 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 6.150921 0.000000 6.154053 6.151092 0.000000 3.168374 3.316868 6.356663 0.000000 3.317877 6.355952 3.171630 4.858224 0.000000 6.356109 3.169831 3.315367 4.858572 4.858235 0.000000 3.090896 3.100919 4.973540 1.384548 3.747088 3.702222 0.000000 3.101717 4.972930 3.092727 3.702163 1.384459 3.747047 2.461808 0.000000 4.972973 3.091103 3.100977 3.746977 3.702275 1.384570 2.461553 2.461838 0.000000 2.137071 4.433940 4.430588 2.393290 2.464990 4.219361 1.416694 1.419378 2.835918 0.000000 4.429086 2.136801 4.434189 2.464990 4.219457 2.393642 1.419233 2.836141 1.416618 2.450343 0.000000 4.434610 4.429292 2.137565 4.219378 2.393521 2.464771 2.835983 1.416795 1.419391 2.450394 2.450428 0.000000 4.161881 2.655259 6.804696 0.995951 5.675567 4.820629 1.968329 4.426716 3.927608 3.238326 2.520864 4.690299 0.000000 2.656003 6.803804 4.165201 4.819679 0.995945 5.675312 3.927265 1.968004 4.426463 2.520428 4.689941 3.238330 5.729742 0.000000 6.802339 4.163596 2.651039 5.674530 4.817582 0.996025 4.425166 3.925183 1.966908 4.688128 3.237573 2.518184 5.729730 5.727479 0.000000 C6H3I3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.77580999999986 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IIIOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.1887491 0.1885237 0.0943182 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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 9939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.63D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 127 127 127 127 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -489.687174099115 -489.732435943855 -0.045261844740 -489.809176546585 -0.076740602730 -489.805279557080 0.003896989505 -489.814499501573 -0.009219944494 -489.815017662422 -0.000518160848 -489.815021053266 -0.000003390845 -489.815021636434 -0.000000583168 -489.815021647878 -0.000000011444 -489.815021650348 -0.000000002470 -489.815021650496 -0.000000000148 -489.815021650499 -0.000000000003 -489.815021650508 -0.000000000009 -489.815021651 13 4.638647144528e+02 -2.309400832689e+03 7.669362776024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36326995. IVT= 70255 IEndB= 70255 NGot= 402653184 MDV= 367424625 LenX= 367424625 LenY= 367407543 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652901 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261574. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 7.61D-15 2.08D-09 XBig12= 4.12D+02 8.82D+00. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.61D-15 2.08D-09 XBig12= 9.26D+01 1.98D+00. 45 vectors produced by pass 2 Test12= 7.61D-15 2.08D-09 XBig12= 1.02D+00 1.63D-01. 45 vectors produced by pass 3 Test12= 7.61D-15 2.08D-09 XBig12= 2.84D-03 7.46D-03. 43 vectors produced by pass 4 Test12= 7.61D-15 2.08D-09 XBig12= 7.80D-07 1.30D-04. 14 vectors produced by pass 5 Test12= 7.61D-15 2.08D-09 XBig12= 7.97D-11 1.31D-06. 2 vectors produced by pass 6 Test12= 7.61D-15 2.08D-09 XBig12= 2.78D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 241 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.500 -0.017 204.486 0.004 -0.006 39.988 377.200 -0.002 376.984 -0.006 -0.016 55.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.500S 2017-09-19T20:14:50.000+02:00 -18.81827 -18.81825 -18.81822 -10.01121 -10.01117 -10.01113 -9.97107 -9.97102 -9.97099 -1.00613 -1.00300 -1.00298 -0.81485 -0.73220 -0.73215 -0.66664 -0.65648 -0.65640 -0.58151 -0.58146 -0.56710 -0.48517 -0.48097 -0.48088 -0.41551 -0.41382 -0.36549 -0.36547 -0.36519 -0.36514 -0.33880 -0.33877 -0.33726 -0.28016 -0.27750 -0.27747 -0.26353 -0.26344 -0.25304 -0.24808 -0.21007 -0.21004 -0.11202 -0.07134 -0.07123 -0.05362 -0.05359 0.01138 0.01152 0.01602 0.02894 0.03810 0.04285 0.04289 0.04910 0.04922 0.06393 0.07421 0.07424 0.07806 0.13735 0.15548 0.15550 0.19133 0.19137 0.26448 0.26452 0.27538 0.28192 0.33400 0.33407 0.33813 0.36295 0.36297 0.38162 0.38165 0.38671 0.38690 0.40646 0.45667 0.45674 0.46478 0.49217 0.49598 0.50230 0.50231 0.52643 0.58267 0.64584 0.65150 0.66059 0.66060 0.69992 0.69999 0.73245 0.75490 0.75493 0.76960 0.76968 0.82879 0.83876 0.83896 0.91017 0.91820 0.91833 1.01999 1.02023 1.04036 1.11145 1.11164 1.11884 1.22155 1.24477 1.24505 1.64548 1.75298 1.75319 12.69455 13.87727 13.87889 22.20615 22.50491 22.50499 22.63531 22.63541 22.76031 41.46829 41.52260 41.52269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I I O O O C C C C C C H H H 0.180321 0.180094 0.180252 -0.398461 -0.398343 -0.397959 0.698680 0.697023 0.698555 -0.825990 -0.824889 -0.824967 0.345405 0.345429 0.344852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I I O O O C C C C C C 0.180321 0.180094 0.180252 -0.053056 -0.052914 -0.053108 0.698680 0.697023 0.698555 -0.825990 -0.824889 -0.824967 0.00000 -2.23355559e-03 -1.58256835e-03 -2.55036311e-05 2.04499869e+02 -1.69297120e-02 2.04486452e+02 4.25708721e-03 -5.71398095e-03 3.99876011e+01 -4.3025 -4.2442 -1.8272 -0.0004 -0.0002 0.0002 71.3213 76.1429 78.4622 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 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 71.3144 76.1390 78.4587 91.3729 91.9317 165.3544 207.1387 224.1670 235.7011 236.6129 312.9225 313.4619 374.6703 375.9768 438.6478 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