Gaussian 09 GINC-KIMIK2080 CBGUSER 000029057 EM64L-G09RevD.01 30-Apr-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 196.11529999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,11,5,7,6,8,14,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OO1OO1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s5;s6;s7s8;s9;s10s12;s3s4s8;s3;s9;s11;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7896.inp" -scrdir="/scratch/" chk=000029057.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 000029057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 8 7 14 15 14 6 7 9 10 11 11 14 12 16 13 18 17 13 19 20 21 22 23 1.3729 1.379 1.2234 1.3575 1.4314 1.2215 1.3955 1.473 1.3967 1.3949 1.477 1.3387 1.4641 1.3955 1.0863 1.3952 1.0865 1.0837 1.3958 1.0863 1.0862 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 6 6 7 1 1 5 2 2 5 1 1 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 3 3 4 3 3 3 21 21 22 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 7 9 9 5 10 10 5 11 11 11 14 14 12 16 16 13 18 18 8 17 17 13 19 19 12 20 20 4 8 8 21 22 23 22 23 23 117.807 115.3923 118.9412 120.3464 120.7124 122.7803 117.2185 120.0012 122.3373 121.4404 116.2222 125.6669 116.9615 117.3716 119.5083 121.3485 119.1432 119.7854 120.559 119.6556 118.5824 117.3126 124.105 120.2117 119.9093 119.879 120.147 119.9331 119.9199 127.6357 108.7118 123.6525 108.1194 110.2363 110.2359 108.7394 108.7434 110.7001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 15 15 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 1 1 14 14 1 1 11 11 5 5 16 16 6 6 18 18 9 9 19 19 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 8 8 14 14 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 10 11 14 4 8 21 22 23 1 10 1 10 2 11 2 11 12 16 12 16 13 18 13 18 8 17 8 17 7 17 7 17 3 4 3 4 13 19 13 19 12 20 12 20 10 20 10 20 0.0147 179.9772 -0.0131 179.9896 -0.0033 -179.9722 179.9998 61.2559 -61.2517 -0.0105 -179.972 179.9614 -0.0001 179.941 0.0038 -0.0308 -179.968 -0.0046 -179.997 179.9668 -0.0255 -179.9635 0.0278 0.0001 179.9914 -179.9398 0.0669 -0.002 -179.9953 0.0069 179.9997 -179.9958 -0.003 -0.0278 -179.9982 179.9746 0.0043 0.0094 -179.9961 -179.9981 -0.0036 0.0047 179.9933 -179.9867 0.0019 -0.0095 -179.998 179.996 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5159 LenP2D= 17774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.62D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01097 0.01241 0.01277 0.01393 0.01585 0.01772 0.01912 0.02044 0.02086 0.02131 0.02140 0.02144 0.02146 0.02149 0.02150 0.02154 0.02254 0.02490 0.10274 0.10753 0.12463 0.16000 0.16000 0.16000 0.16000 0.16007 0.16143 0.16391 0.22055 0.22456 0.23103 0.23690 0.24707 0.25000 0.25000 0.25000 0.25031 0.25250 0.28412 0.31506 0.34329 0.34368 0.34465 0.34768 0.35228 0.35243 0.35257 0.35299 0.35623 0.36024 0.40814 0.42083 0.42651 0.45374 0.46110 0.46375 0.46889 0.47452 0.48955 0.53749 0.56829 0.89291 0.94829 RFO step: Lambda=-6.48698642D-06. 1 2 3 0.00194450 0.00000333 0.00000000 0.00000194 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.66673 2.63137 2.40824 2.61711 2.80181 2.37054 2.68630 2.81458 2.68361 2.66651 2.77839 2.59750 2.83142 2.65419 2.06983 2.65867 2.06662 2.06577 2.68937 2.06870 2.06976 2.07561 2.08480 2.08480 2.06146 2.01051 2.10254 2.06142 2.11922 2.12575 2.02519 2.13225 2.14706 2.14261 1.99352 2.15371 2.00470 2.12478 2.10468 2.04810 2.13041 2.06800 2.08271 2.13247 2.12939 2.08152 2.07227 2.09469 2.09740 2.09110 2.10533 2.08419 2.09367 2.16901 1.96329 2.15089 1.82697 1.92353 1.92354 1.94287 1.94286 1.90332 -0.00002 3.14154 0.00002 -3.14156 0.00052 3.14102 -3.14157 1.05080 -1.05076 -0.00009 3.14153 3.14156 0.00000 3.14128 0.00019 -0.00037 -3.14146 0.00001 3.14159 -3.14152 0.00006 -3.14157 0.00002 0.00000 3.14158 -3.14129 0.00035 -0.00020 3.14145 0.00010 -3.14154 -3.14150 0.00004 0.00040 3.14091 -3.14118 -0.00067 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00038 0.00015 -0.00055 -0.00054 0.00098 -0.00057 -0.00058 -0.00016 -0.00004 0.00002 0.00004 -0.00001 -0.00033 -0.00012 -0.00015 -0.00021 -0.00004 -0.00026 -0.00008 -0.00007 -0.00013 -0.00018 -0.00019 -0.00019 -0.00021 -0.00004 0.00001 0.00011 -0.00012 0.00010 -0.00014 0.00003 -0.00022 -0.00002 0.00024 0.00016 0.00021 -0.00037 -0.00017 0.00022 -0.00005 0.00003 0.00007 -0.00010 -0.00029 0.00018 0.00011 0.00014 -0.00003 -0.00011 -0.00015 0.00016 -0.00001 0.00010 -0.00001 -0.00009 -0.00022 -0.00017 -0.00018 0.00009 0.00009 0.00035 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00032 0.00046 0.00000 0.00148 0.00029 -0.00033 -0.00065 0.00019 -0.00013 -0.00104 -0.00007 -0.00064 -0.00041 0.00005 -0.00018 -0.00010 0.00003 -0.00008 -0.00008 -0.00003 -0.00019 -0.00017 -0.00017 -0.00047 -0.00064 0.00014 -0.00034 0.00020 -0.00008 -0.00027 0.00036 -0.00046 0.00019 0.00027 0.00006 -0.00012 0.00006 0.00012 -0.00069 0.00057 -0.00017 -0.00035 0.00052 0.00008 0.00111 -0.00119 0.00005 0.00014 -0.00018 -0.00001 0.00014 -0.00013 -0.00041 0.00050 -0.00008 -0.00003 -0.00051 -0.00051 0.00059 0.00058 -0.00013 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00041 0.00041 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00022 -0.00067 -0.00098 0.00181 -0.00064 -0.00110 -0.00007 -0.00011 0.00016 0.00069 0.00019 -0.00052 0.00002 -0.00042 -0.00030 -0.00002 -0.00072 0.00002 -0.00011 -0.00033 -0.00041 -0.00042 -0.00042 -0.00052 0.00003 -0.00012 0.00054 -0.00042 0.00037 -0.00038 0.00000 -0.00055 -0.00011 0.00066 0.00076 0.00072 -0.00148 -0.00082 0.00149 -0.00066 0.00014 0.00066 -0.00081 -0.00116 0.00036 0.00080 0.00073 -0.00017 -0.00057 -0.00060 0.00077 -0.00017 0.00069 -0.00032 -0.00037 -0.00202 -0.00072 -0.00077 0.00021 0.00023 0.00283 0.00016 0.00027 -0.00013 -0.00019 -0.00217 0.00224 0.00001 0.00130 -0.00127 0.00032 0.00021 0.00017 0.00005 0.00118 -0.00078 0.00134 -0.00062 -0.00005 0.00003 -0.00021 -0.00013 -0.00014 -0.00009 -0.00003 0.00002 -0.00113 -0.00135 0.00083 0.00060 -0.00040 -0.00017 -0.00034 -0.00011 -0.00197 0.00239 -0.00202 0.00233 0.00002 0.00004 -0.00006 -0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00128 0.00055 -0.00022 -0.00098 0.00329 -0.00036 -0.00143 -0.00072 0.00009 0.00003 -0.00035 0.00012 -0.00116 -0.00038 -0.00037 -0.00048 -0.00012 -0.00068 -0.00006 -0.00019 -0.00035 -0.00060 -0.00059 -0.00059 -0.00098 -0.00061 0.00002 0.00020 -0.00022 0.00029 -0.00065 0.00036 -0.00101 0.00008 0.00093 0.00082 0.00060 -0.00143 -0.00071 0.00080 -0.00009 -0.00002 0.00031 -0.00029 -0.00108 0.00147 -0.00039 0.00078 -0.00003 -0.00075 -0.00061 0.00091 -0.00030 0.00027 0.00017 -0.00045 -0.00205 -0.00123 -0.00128 0.00079 0.00081 0.00270 0.00016 0.00026 -0.00012 -0.00018 -0.00211 0.00217 0.00001 0.00089 -0.00086 0.00031 0.00020 0.00016 0.00005 0.00115 -0.00075 0.00130 -0.00060 -0.00005 0.00003 -0.00020 -0.00012 -0.00013 -0.00009 -0.00003 0.00001 -0.00110 -0.00132 0.00079 0.00058 -0.00039 -0.00017 -0.00033 -0.00011 -0.00190 0.00232 -0.00196 0.00227 0.00002 0.00004 -0.00006 -0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 2.66801 2.63191 2.40803 2.61613 2.80510 2.37018 2.68487 2.81386 2.68370 2.66654 2.77804 2.59762 2.83026 2.65381 2.06946 2.65819 2.06650 2.06508 2.68931 2.06851 2.06940 2.07501 2.08421 2.08421 2.06047 2.00990 2.10256 2.06162 2.11900 2.12604 2.02454 2.13261 2.14605 2.14269 1.99445 2.15454 2.00530 2.12335 2.10397 2.04890 2.13032 2.06798 2.08302 2.13219 2.12832 2.08299 2.07188 2.09547 2.09736 2.09035 2.10472 2.08510 2.09337 2.16928 1.96347 2.15043 1.82492 1.92230 1.92226 1.94366 1.94367 1.90602 0.00013 -3.14138 -0.00010 3.14144 -0.00159 -3.14000 -3.14156 1.05169 -1.05162 0.00022 -3.14146 -3.14146 0.00005 -3.14075 -0.00056 0.00093 3.14113 -0.00004 -3.14157 3.14147 -0.00006 3.14148 -0.00007 -0.00003 -3.14159 3.14079 -0.00097 0.00060 -3.14116 -0.00029 3.14147 3.14136 -0.00007 -0.00150 -3.13995 3.14005 0.00160 0.00001 -3.14157 3.14154 -0.00004 0.00000 -3.14157 3.14156 -0.00002 0.00001 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000975 0.000185 0.005161 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.203940e-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 R24 1 1 2 3 3 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 8 7 14 15 14 6 7 9 10 11 11 14 12 16 13 18 17 13 19 20 21 22 23 1.4112 1.3925 1.2744 1.3849 1.4827 1.2544 1.4215 1.4894 1.4201 1.4111 1.4703 1.3745 1.4983 1.4045 1.0953 1.4069 1.0936 1.0932 1.4232 1.0947 1.0953 1.0984 1.1032 1.1032 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 14 6 6 7 1 1 5 2 2 5 1 1 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 3 3 4 3 3 3 21 21 22 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 7 9 9 5 10 10 5 11 11 11 14 14 12 16 16 13 18 18 8 17 17 13 19 19 12 20 20 4 8 8 21 22 23 22 23 23 118.1127 115.1935 120.4667 118.1109 121.4224 121.7963 116.0347 122.169 123.0173 122.7624 114.2203 123.3986 114.8606 121.7408 120.5891 117.3475 122.0634 118.4878 119.3304 122.1818 122.0053 119.2625 118.7322 120.017 120.172 119.811 120.6263 119.4152 119.9586 124.2749 112.4884 123.2366 104.6776 110.2103 110.2108 111.3183 111.3179 109.0524 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004 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 8 8 6 6 15 15 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 1 1 14 14 1 1 11 11 5 5 16 16 6 6 18 18 9 9 19 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 8 8 14 14 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 10 11 14 4 8 21 22 23 1 10 1 10 2 11 2 11 12 16 12 16 13 18 13 18 8 17 8 17 7 17 7 17 3 4 3 4 13 19 13 19 12 20 12 20 10 20 10 -0.0013 -180.0027 0.0011 180.0017 0.0298 -180.0331 -179.9988 60.2066 -60.2044 -0.0052 -180.0036 -180.0017 -0.0001 -180.0178 0.011 -0.0214 180.0074 0.0006 -180.0003 180.0041 0.0032 180.0012 0.0009 -0.0002 -180.0006 180.0174 0.0203 -0.0113 -180.0084 0.0057 180.0028 180.005 0.0022 0.0231 -180.0389 180.0237 -0.0384 -0.0006 -180.0008 180.0003 0.0002 0.0002 -179.9999 180.0006 0.0004 0.0002 180.0004 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 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3.908009 2.219892 2.128139 4.732543 5.315415 1.093156 5.939453 6.177645 2.706740 5.067569 4.909571 0.000000 2.585347 5.845846 4.489066 6.099772 3.458448 2.167684 4.694501 3.974483 3.935790 1.093608 4.814876 3.462846 2.194156 4.862365 5.794965 5.030348 5.874456 0.000000 5.309508 5.006217 7.914214 8.533704 3.445644 3.899670 4.707376 6.130166 2.171786 3.445606 5.924234 1.094709 2.184668 7.577502 9.389559 2.536251 6.885840 4.366350 0.000000 4.558087 6.221974 6.882189 8.155681 3.934411 3.415853 5.423669 5.791039 3.439629 2.166247 6.159824 2.186721 1.095267 6.993542 8.258068 4.364779 7.246247 2.527457 2.514323 0.000000 4.475416 8.099976 2.056676 3.803851 6.921512 5.832182 6.937322 4.454257 8.222792 6.281484 5.727247 8.556909 7.686004 3.299578 1.098363 9.076618 6.002161 5.709770 9.631112 8.231611 0.000000 4.606692 7.522074 2.132026 2.723218 6.818135 5.996545 6.498456 4.105745 8.199604 6.758765 5.138492 8.779541 8.138498 2.715090 1.103227 8.909624 5.142992 6.426288 9.868880 8.844525 1.817847 0.000000 4.606357 7.521355 2.132033 2.722839 6.817530 5.996059 6.497876 4.105394 8.198929 6.758311 5.137991 8.778892 8.137950 2.715082 1.103228 8.908900 5.142508 6.425959 9.868195 8.844005 1.817843 1.796895 0.000000 1.1742013 0.3802094 0.2877422 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5143 LenP2D= 17623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.98D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.649496659661 -723.626223663135 0.023272996526 -723.578442293637 0.047781369497 -723.592866401643 -0.014424108006 -723.923180876038 -0.330314474395 -723.930710131053 -0.007529255015 -723.943323611571 -0.012613480518 -723.944857680992 -0.001534069421 -723.944952070272 -0.000094389280 -723.944974074216 -0.000022003944 -723.944976746910 -0.000002672695 -723.944976470327 0.000000276583 -723.944974639948 0.000001830379 -723.944976813427 -0.000002173479 -723.944976813217 0.000000000209 -723.944976863590 -0.000000050372 -723.944976864871 -0.000000001281 -723.944976865012 -0.000000000141 -723.944976865031 -0.000000000019 -723.944976865039 -0.000000000008 -723.944976865 20 7.217351997421e+02 -3.560779718469e+03 1.181061961774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.39574156e-02 1.97906963e+00 5.27067577e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017706243 0.005079003 0.000020324 0.030751665 -0.066735225 0.000003723 0.004156920 0.016485589 -0.000010965 -0.034918842 -0.029659187 -0.000020547 -0.010201358 -0.015042100 0.000031404 0.017276796 0.010055876 -0.000038853 -0.028461757 0.037438907 -0.000073856 -0.011809462 0.004616615 -0.000024908 0.014567692 0.003193575 0.000000602 -0.001934192 0.017477472 0.000005150 0.037138004 -0.016994388 0.000067247 0.012296442 -0.009340647 0.000019245 -0.002134622 0.010131632 -0.000009165 0.027023485 0.026246547 0.000040514 -0.022521234 0.010867884 0.000032671 -0.003278690 -0.007586139 -0.000000362 -0.006683840 -0.000560570 -0.000009601 -0.005238817 0.003326353 0.000000725 0.005979145 -0.000362108 -0.000003426 0.002160990 0.005589997 0.000000666 0.003962400 0.004746289 -0.000002916 -0.005202062 -0.004484351 0.003122508 -0.005222421 -0.004491025 -0.003150181 0.066735225 0.015320245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.962270673629 -723.962404436320 -0.000133762691 -723.962354396826 0.000050039493 -723.962461401352 -0.000107004525 -723.962469677000 -0.000008275648 -723.962470908306 -0.000001231306 -723.962469617407 0.000001290899 -723.962471188700 -0.000001571293 -723.962471184089 0.000000004611 -723.962471229141 -0.000000045053 -723.962471231703 -0.000000002562 -723.962471231790 -0.000000000087 -723.962471231837 -0.000000000047 -723.962471231837 0.000000000000 -723.962471232 14 7.206502477888e+02 -3.523961395278e+03 1.163350882417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855473 -18.830008 -18.782463 -18.749973 -10.056124 -10.015336 -10.001771 -9.995950 -9.965713 -9.941691 -9.937815 -9.936855 -9.935118 -9.930337 -9.929875 -1.046859 -1.027947 -0.953907 -0.942739 -0.809636 -0.763352 -0.726688 -0.703979 -0.684971 -0.626904 -0.607482 -0.565924 -0.541571 -0.521571 -0.496092 -0.484682 -0.450353 -0.446652 -0.436856 -0.424178 -0.422101 -0.411484 -0.399125 -0.388742 -0.376754 -0.366057 -0.356989 -0.356843 -0.343373 -0.335995 -0.325188 -0.316608 -0.277840 -0.267060 -0.252915 -0.251462 -0.228868 -0.207504 -0.126822 -0.082866 -0.057357 -0.020617 0.019201 0.030687 0.045051 0.079256 0.092631 0.104535 0.116051 0.121492 0.123625 0.140490 0.145609 0.159572 0.160487 0.175960 0.178471 0.191905 0.203326 0.211869 0.212481 0.234473 0.236828 0.237722 0.252778 0.265681 0.268037 0.269974 0.281159 0.295294 0.297223 0.312232 0.320275 0.324926 0.328617 0.342497 0.345239 0.345970 0.359480 0.363354 0.374849 0.389774 0.391997 0.408171 0.421118 0.429105 0.437794 0.447945 0.454970 0.467619 0.489641 0.506805 0.523924 0.535473 0.567344 0.589130 0.603476 0.619993 0.634567 0.649001 0.676247 0.679764 0.709554 0.730733 0.740996 0.773343 0.787591 0.789230 0.810389 0.833539 0.845608 0.851305 0.872279 0.887789 0.936265 0.945683 0.954403 0.977995 0.990022 1.029469 1.039274 1.058193 1.086259 1.087413 1.113524 1.119092 1.149786 1.205312 1.279387 1.329030 1.371565 1.459730 1.624348 1.669630 1.707619 1.743369 22.229072 22.408925 22.472728 22.493048 22.534941 22.549840 22.568420 22.645924 22.653975 22.703841 22.751949 41.485252 41.492093 41.530814 41.556145 29.114790 29.115666 29.117054 29.117501 15.955910 15.954734 15.954475 15.955639 15.958282 15.952127 15.956002 15.952374 15.954159 15.955208 15.954875 2.498589 2.558600 2.816488 2.603999 1.579779 1.820132 1.693437 1.680912 1.705749 1.707330 1.683711 1.653698 1.836194 1.605284 1.611596 1.549228 1.363941 1.383531 1.505895 1.390080 2.134154 1.334044 1.417158 1.553658 1.315490 2.397257 1.635502 1.749095 1.520316 1.242223 2.121026 2.002584 2.273600 1.403254 2.490491 1.319250 1.813830 2.385225 2.032752 1.640493 1.595716 2.107346 2.205187 1.910525 2.407838 1.223795 1.724594 2.055296 1.257832 1.290493 1.874585 1.413302 1.847478 1.120529 1.876776 1.647057 1.549222 1.821699 2.113142 1.159676 1.352546 1.393851 1.221681 1.525244 1.499013 1.440525 1.276451 1.839193 1.697959 1.295279 2.136473 1.324732 2.108835 2.032506 2.076308 1.879962 1.715121 1.410742 1.450958 2.061184 1.715535 1.490609 2.130356 2.206807 2.575894 2.522989 1.498771 1.480767 2.480050 2.036095 1.776481 1.529065 2.606259 3.010210 2.033709 2.476171 3.225155 2.372483 2.247182 2.596643 2.671677 2.795838 2.431246 2.294846 2.686326 2.571431 2.560801 2.632925 2.325063 2.777907 2.656868 2.765025 2.704638 2.868751 2.926305 2.875419 2.821848 2.906289 2.764084 2.501097 2.875357 2.798727 2.828528 2.773818 2.714316 2.678931 2.783642 2.775047 2.741349 2.880476 3.380760 2.995830 5.084870 5.224869 5.307403 5.468642 57.411047 57.409669 57.410910 57.391827 57.404784 57.401511 57.392424 57.399542 57.398228 57.389210 57.382887 105.849190 105.844227 105.840378 105.843282 7.206502477888D+02 PT719.700S 2017-04-30T17:21:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C H H H H H H H H -0.204204 -0.205517 -0.220267 -0.203459 0.153133 0.219369 0.131423 0.169781 -0.352740 -0.363490 -0.413375 -0.243524 -0.207004 0.181772 -0.522765 0.285210 0.306814 0.269393 0.243392 0.243910 0.244350 0.243886 0.243912 0.00000 -10.01534 -10.00177 -9.99595 -9.96571 -9.94169 -9.93781 -9.93685 -9.93512 -9.93034 -9.92987 -1.04686 -1.02795 -0.95391 -0.94274 -0.80964 -0.76335 -0.72669 -0.70398 -0.68497 -0.62690 -0.60748 -0.56592 -0.54157 -0.52157 -0.49609 -0.48468 -0.45035 -0.44665 -0.43686 -0.42418 -0.42210 -0.41148 -0.39912 -0.38874 -0.37675 -0.36606 -0.35699 -0.35684 -0.34337 -0.33599 -0.32519 -0.31661 -0.27784 -0.26706 -0.25291 -0.25146 -0.22887 -0.20750 -0.12682 -0.08287 -0.05736 -0.02062 0.01920 0.03069 0.04505 0.07926 0.09263 0.10454 0.11605 0.12149 0.12363 0.14049 0.14561 0.15957 0.16049 0.17596 0.17847 0.19191 0.20333 0.21187 0.21248 0.23447 0.23683 0.23772 0.25278 0.26568 0.26804 0.26997 0.28116 0.29529 0.29722 0.31223 0.32028 0.32493 0.32862 0.34250 0.34524 0.34597 0.35948 0.36335 0.37485 0.38977 0.39200 0.40817 0.42112 0.42911 0.43779 0.44794 0.45497 0.46762 0.48964 0.50680 0.52392 0.53547 0.56734 0.58913 0.60348 0.61999 0.63457 0.64900 0.67625 0.67976 0.70955 0.73073 0.74100 0.77334 0.78759 0.78923 0.81039 0.83354 0.84561 0.85130 0.87228 0.88779 0.93626 0.94568 0.95440 0.97799 0.99002 1.02947 1.03927 1.05819 1.08626 1.08741 1.11352 1.11909 1.14979 1.20531 1.27939 1.32903 1.37156 1.45973 1.62435 1.66963 1.70762 1.74337 22.22907 22.40892 22.47273 22.49305 22.53494 22.54984 22.56842 22.64592 22.65397 22.70384 22.75195 41.48525 41.49209 41.53081 41.55614 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85931 0.95144 0.89792 1.02822 1.16384 1.24742 0.18627 0.31822 0.44425 1.13255 0.85914 0.97675 0.86824 1.29234 1.08976 0.97623 0.42331 0.25603 0.35955 1.13242 0.85924 0.95549 0.89145 1.06794 1.09438 1.24935 0.25835 0.27027 0.46602 1.13255 0.85913 0.97922 0.85635 1.19648 1.15641 1.01636 0.32977 0.32135 0.37570 1.17431 0.81384 0.75174 0.45609 0.92821 0.89794 0.79906 -0.08953 -0.16989 0.24852 1.17443 0.81375 0.77382 0.35105 0.73678 0.97683 0.82249 0.03408 -0.07914 0.20086 1.17452 0.81388 0.78450 0.30106 0.91526 0.87607 0.71755 0.03269 0.05450 0.18221 1.17445 0.81381 0.77706 0.36074 0.86718 0.83958 0.82340 -0.05465 0.00274 0.21260 1.17439 0.81401 0.75587 0.56654 0.91407 0.96148 0.73194 0.08188 0.13607 0.21249 1.17434 0.81408 0.75139 0.54448 0.92653 0.92864 0.77565 0.03910 0.15761 0.23651 1.17435 0.81397 0.75259 0.57044 0.93179 0.93758 0.75568 0.10359 0.11028 0.23255 1.17440 0.81414 0.75456 0.53972 0.94708 0.90726 0.75336 0.15554 -0.04575 0.24107 1.17444 0.81414 0.75914 0.53665 0.91818 0.93973 0.73711 0.00723 0.07946 0.23663 1.17456 0.81390 0.80057 0.24248 0.91104 0.80535 0.74929 0.08327 0.06973 0.17124 1.17437 0.81431 0.75263 0.67741 0.67670 0.97072 0.98224 0.05464 0.19718 0.20011 0.50841 0.20984 0.50136 0.20421 0.50978 0.22092 0.51435 0.24580 0.51429 0.24587 0.51217 0.24670 0.50884 0.24359 0.50884 0.24359 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 O O O O C C C C C C C C C C C H H H H H H H H -0.229216 -0.233905 -0.244920 -0.223316 0.189727 0.195052 0.147766 0.183104 -0.348748 -0.348335 -0.382825 -0.241389 -0.202702 0.178576 -0.500312 0.281747 0.294429 0.269300 0.239854 0.239848 0.241132 0.247563 0.247569 0.00000 -7.23540831e-02 2.09985610e+00 1.40062619e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1839 5.3373 0.0004 5.3405 -67.0725 -92.3136 -86.9174 -0.9582 -0.0009 -0.0036 15.0287 -10.2125 -4.8162 -0.9582 -0.0009 -0.0036 1.8940 55.6552 -0.0244 -7.7796 65.5665 -0.0224 -10.6674 -5.8946 -0.0059 0.0000 -2885.7128 -1206.2755 -93.6091 -166.3725 0.0999 114.1801 -0.0284 0.1634 0.0011 -714.5706 -604.7205 -215.3451 -0.0157 0.0653 2.2307 0 -723.9624712 4.74E-9 3.506E-4 11.1734747,-7.5927145,-3.5807603,-0.712388,-0.0006812,-0.0026998 C01 [X(C11H8O4)] -0.0723541 2.0998561 0.0001401 @ -0.000335050 0.000356618 0.000006418 -0.000158126 0.000532471 0.000024733 0.001162282 -0.000631555 0.000035766 0.000432500 0.000382568 0.000050284 -0.000152277 0.000579053 0.000021886 0.000632523 -0.000806634 -0.000000982 0.000213056 -0.000084900 -0.000068447 -0.000001769 0.000198315 0.000036089 0.000055631 -0.000379379 0.000001462 0.000048767 -0.000132097 -0.000001828 -0.000538456 -0.000610326 0.000022267 -0.000251646 -0.000092058 -0.000001640 -0.000033285 0.000323848 0.000000341 -0.000325225 -0.000087794 -0.000128588 -0.001673759 0.000015615 0.000001251 0.000051232 0.000185352 -0.000000182 0.000123746 0.000229486 0.000000136 0.000098160 0.000006708 0.000000059 -0.000067471 0.000036410 -0.000000310 0.000006754 -0.000160382 0.000000347 0.000162084 -0.000164028 0.000001259 0.000273714 0.000152609 -0.000016502 0.000276617 0.000150098 0.000016180 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,11,5,7,6,8,14,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OO1OO1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s5;s6;s7s8;s9;s10s12;s3s4s8;s3;s9;s11;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029057 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,11,5,7,6,8,14,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OO1OO1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s5;s6;s7s8;s9;s10s12;s3s4s8;s3;s9;s11;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30965.inp" -scrdir="/scratch/" chk=000029057-Freq.chk nprocshared=8 mem=31GB #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 000029057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001680 0.000350 0.005181 0.001453 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.400610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.9977712697 166 392 166 53 53 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 23 23 23 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 0 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,11,5,7,6,8,14,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OO1OO1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s5;s6;s7s8;s9;s10s12;s3s4s8;s3;s9;s11;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.195763 0.000000 2.613504 6.044167 0.000000 3.609482 5.204478 2.334169 0.000000 2.475098 2.431236 4.962128 5.145442 0.000000 1.411176 3.701114 4.022864 4.816533 1.421527 0.000000 2.921482 1.274389 4.883544 4.381063 1.489409 2.527076 0.000000 1.392459 3.653528 2.397991 2.424651 2.816388 2.404622 2.488614 0.000000 3.747653 2.927682 6.316990 6.557526 1.420104 2.437168 2.537802 4.234947 0.000000 2.393839 4.906633 4.768273 5.998659 2.479459 1.411055 3.835950 3.667199 2.842516 0.000000 2.436276 2.411152 3.682978 2.911453 2.485304 2.815719 1.470261 1.374537 3.813363 4.224420 0.000000 4.215068 4.330304 6.821275 7.469724 2.453450 2.804991 3.824470 5.056414 1.404535 2.458615 4.936320 0.000000 3.683858 5.145796 6.155453 7.227062 2.839153 2.421624 4.328403 4.825056 2.449077 1.406909 5.097146 1.423152 0.000000 2.436836 4.921152 1.384915 1.254434 4.312718 3.742114 3.874390 1.498323 5.729455 4.827727 2.510227 6.492125 6.110229 0.000000 4.095362 7.331857 1.482654 2.739531 6.427062 5.503362 6.236562 3.759625 7.793608 6.186791 4.924856 8.297872 7.586608 2.421647 0.000000 4.623975 2.591939 7.105975 7.040688 2.155343 3.417944 2.716175 4.868945 1.095309 3.937374 4.159985 2.192205 3.456387 6.359830 8.560669 0.000000 3.407246 2.696836 4.056232 2.600946 3.490946 3.908008 2.219892 2.128139 4.732543 5.315415 1.093157 5.939453 6.177646 2.706739 5.067568 4.909571 0.000000 2.585347 5.845846 4.489065 6.099772 3.458448 2.167684 4.694501 3.974483 3.935790 1.093607 4.814875 3.462846 2.194155 4.862365 5.794965 5.030347 5.874456 0.000000 5.309508 5.006217 7.914213 8.533703 3.445644 3.899670 4.707376 6.130165 2.171785 3.445606 5.924233 1.094709 2.184668 7.577502 9.389559 2.536251 6.885839 4.366349 0.000000 4.558088 6.221974 6.882188 8.155681 3.934412 3.415853 5.423669 5.791039 3.439628 2.166247 6.159824 2.186721 1.095267 6.993542 8.258068 4.364779 7.246247 2.527457 2.514323 0.000000 4.475416 8.099976 2.056676 3.803850 6.921512 5.832182 6.937322 4.454257 8.222792 6.281484 5.727247 8.556909 7.686004 3.299578 1.098363 9.076617 6.002161 5.709770 9.631112 8.231612 0.000000 4.606691 7.522075 2.132026 2.723218 6.818135 5.996545 6.498455 4.105745 8.199605 6.758765 5.138492 8.779541 8.138498 2.715090 1.103227 8.909624 5.142991 6.426289 9.868880 8.844525 1.817847 0.000000 4.606357 7.521356 2.132032 2.722839 6.817530 5.996059 6.497875 4.105394 8.198929 6.758310 5.137991 8.778892 8.137949 2.715081 1.103228 8.908900 5.142507 6.425958 9.868194 8.844004 1.817843 1.796895 0.000000 C11H8O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,12,13,9,10,11,5,7,6,8,14,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OO1OO1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s5;s6;s7s8;s9;s10s12;s3s4s8;s3;s9;s11;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1742011 0.3802094 0.2877422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5143 LenP2D= 17623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.98D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.658270281932 -723.619912881193 0.038357400739 -723.603507394971 0.016405486222 -721.756000546530 1.847506848441 -721.755976798683 0.000023747846 -720.395643590493 1.360333208190 -721.669285601312 -1.273642010819 -710.465890089934 11.203395511377 -723.469914895278 -13.004024805343 -723.258106155273 0.211808740004 -723.919840619695 -0.661734464422 -723.926155073915 -0.006314454220 -723.956449041196 -0.030293967281 -723.961329619863 -0.004880578668 -723.962315220490 -0.000985600627 -723.962433637026 -0.000118416536 -723.962444264360 -0.000010627334 -723.962448426390 -0.000004162030 -723.962448821056 -0.000000394666 -723.962448890099 -0.000000069044 -723.962448895193 -0.000000005094 -723.962448895779 -0.000000000586 -723.962448895821 -0.000000000042 -723.962448895832 -0.000000000011 -723.962448896 24 7.206504020283e+02 -3.523961698134e+03 1.163351075940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 5.71D+02 1.64D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 2.45D+02 2.95D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 1.46D+00 1.22D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 9.24D-04 3.77D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 1.49D-07 3.62D-05. 16 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 1.62D-11 6.33D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 2.14D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.635 -1.405 157.312 0.017 0.003 55.778 342.279 29.799 412.793 0.041 0.035 82.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.600S Wed May 3 11:44:40 2017 -18.85547 -18.83001 -18.78246 -18.74997 -10.05612 -10.01533 -10.00177 -9.99594 -9.96571 -9.94169 -9.93782 -9.93685 -9.93512 -9.93034 -9.92987 -1.04686 -1.02794 -0.95390 -0.94274 -0.80963 -0.76335 -0.72668 -0.70398 -0.68497 -0.62690 -0.60748 -0.56592 -0.54157 -0.52157 -0.49609 -0.48468 -0.45035 -0.44665 -0.43685 -0.42418 -0.42210 -0.41149 -0.39913 -0.38874 -0.37675 -0.36605 -0.35699 -0.35684 -0.34337 -0.33599 -0.32519 -0.31661 -0.27784 -0.26706 -0.25291 -0.25146 -0.22887 -0.20750 -0.12682 -0.08286 -0.05736 -0.02062 0.01920 0.03069 0.04506 0.07925 0.09263 0.10454 0.11605 0.12150 0.12363 0.14049 0.14562 0.15957 0.16049 0.17596 0.17848 0.19191 0.20334 0.21188 0.21248 0.23447 0.23686 0.23772 0.25279 0.26569 0.26806 0.26998 0.28117 0.29531 0.29724 0.31224 0.32028 0.32493 0.32863 0.34250 0.34525 0.34598 0.35949 0.36335 0.37485 0.38978 0.39200 0.40817 0.42112 0.42911 0.43777 0.44793 0.45497 0.46762 0.48964 0.50680 0.52393 0.53548 0.56735 0.58913 0.60348 0.61999 0.63457 0.64901 0.67624 0.67977 0.70955 0.73073 0.74100 0.77334 0.78760 0.78924 0.81038 0.83354 0.84561 0.85131 0.87228 0.88778 0.93628 0.94569 0.95442 0.97801 0.99003 1.02947 1.03931 1.05819 1.08629 1.08743 1.11354 1.11909 1.14978 1.20531 1.27940 1.32905 1.37157 1.45973 1.62435 1.66962 1.70761 1.74337 22.22907 22.40893 22.47273 22.49305 22.53494 22.54984 22.56842 22.64593 22.65397 22.70384 22.75195 41.48526 41.49210 41.53082 41.55615 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 O O O O C C C C C C C C C C C H H H H H H H H -0.229222 -0.233908 -0.244921 -0.223328 0.189870 0.195033 0.147705 0.183147 -0.348765 -0.348406 -0.382842 -0.241390 -0.202697 0.178579 -0.500306 0.281758 0.294423 0.269307 0.239855 0.239843 0.241138 0.247560 0.247565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.229222 -0.233908 -0.244921 -0.223328 0.189870 0.195033 0.147705 0.183147 -0.067007 -0.079099 -0.088418 -0.001535 0.037146 0.178579 0.235957 0.00000 -1.71128009e-01 -2.09409798e+00 -1.39657346e-04 1.91635025e+02 -1.40517268e+00 1.57311714e+02 1.67121777e-02 3.09088405e-03 5.57776904e+01 -8.1891 -5.5796 0.0009 0.0009 0.0010 8.8724 42.8826 68.9151 95.1686 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 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 42.8475 68.9101 95.1665 108.5267 126.5117 159.5138 185.3226 258.5005 267.6958 282.3054 300.8640 373.9771 426.3602 492.6567 500.3208 503.0879 532.3898 577.1553 589.8965 667.7741 706.7638 733.1462 744.0150 762.8591 788.0233 832.9202 861.2513 887.4561 916.4455 942.5412 976.3416 1004.1258 1018.8836 1050.7801 1073.0789 1115.5449 1123.2966 1151.7789 1163.5309 1196.3009 1221.6601 1242.7195 1287.0336 1343.3197 1399.4615 1424.6479 1446.2719 1452.6402 1460.7322 1461.9796 1552.7403 1569.3704 1611.9346 1616.5793 1620.8893 3004.9094 3105.8015 3140.5458 3152.0178 3155.5601 3166.7301 3178.2931 3186.5395 5.4300 4.5474 1.1509 4.6070 4.9585 4.8374 4.9840 4.9442 6.0959 10.1676 5.2093 8.5660 3.4908 7.5618 10.4493 5.0170 5.2532 7.5672 6.4433 3.3896 5.9769 7.7873 5.7538 2.5810 1.5573 6.2979 8.4126 1.4279 1.5020 6.2167 1.3689 1.3335 2.4706 4.4604 3.3262 1.2648 1.6534 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