Gaussian 09 GINC-KIMIK2031 CBGUSER 000255064 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 247.43339999999995 0 1 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27645.inp" -scrdir="/scratch/" chk=000255064.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 11 11 12 12 12 11 9 10 7 10 17 9 10 18 11 13 14 9 12 15 16 19 20 21 22 1.9647 1.7916 1.2054 1.2092 1.4834 1.4178 1.0228 1.4284 1.446 1.023 1.5266 1.1158 1.1206 1.52 1.5199 1.1139 1.1126 1.1093 1.1065 1.107 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 10 5 5 5 11 11 13 9 9 9 12 12 15 3 3 6 4 4 5 2 2 2 7 7 19 1 1 1 8 8 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 17 17 10 18 18 11 13 14 13 14 14 12 15 16 15 16 16 6 8 8 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 116.8954 114.1379 119.1724 123.2595 119.1117 117.4699 112.7538 107.4023 109.1111 110.9547 109.3882 107.0472 109.847 110.0778 110.5174 110.3624 110.4533 105.5107 121.9873 125.0337 112.9418 123.4737 123.4961 112.7479 109.0593 107.7844 107.8682 112.2163 111.7327 108.0132 110.3072 107.4341 107.4559 111.9362 112.0088 107.4733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 5 13 13 13 14 14 14 12 12 15 15 16 16 9 9 9 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 13 14 11 13 14 4 6 4 6 3 8 3 8 4 5 4 5 2 19 20 2 19 20 2 19 20 3 6 3 6 3 6 1 21 22 1 21 22 1 21 22 83.1267 -154.3347 -38.6294 -62.586 59.9526 175.6579 12.3265 -173.5939 156.257 -29.6634 -15.1242 166.9896 169.5784 -8.3078 -32.0774 153.8445 143.2922 -30.7859 63.1306 -56.221 -177.7142 -57.3937 -176.7454 61.7615 -175.2701 65.3783 -56.1148 1.9832 179.7936 123.7051 -58.4846 -120.1407 57.6697 -179.1926 61.2409 -59.5513 59.2556 -60.3108 178.897 -57.0307 -176.5971 62.6107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 4560 NPrTT= 22211 LenC2= 4134 LenP2D= 13642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.01D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00171 0.00423 0.00502 0.00624 0.00976 0.01209 0.01276 0.01503 0.03568 0.04260 0.04444 0.04851 0.05023 0.05418 0.05503 0.05538 0.05781 0.05811 0.09067 0.09432 0.12739 0.12849 0.14808 0.15232 0.15700 0.15944 0.16028 0.16077 0.16440 0.20259 0.20408 0.21888 0.22209 0.22328 0.22570 0.23503 0.24464 0.24679 0.25217 0.27159 0.30048 0.30339 0.30756 0.31981 0.32144 0.32342 0.32667 0.32751 0.32921 0.32944 0.33007 0.35031 0.38247 0.39574 0.42964 0.43849 0.43958 0.82976 1.01431 RFO step: Lambda=-2.10838248D-08. 1 2 3 0.00212852 0.00000275 0.00000000 0.00000207 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.83174 3.59523 2.36957 2.37181 2.76997 2.63611 1.93308 2.66779 2.71576 1.93471 2.89059 2.08893 2.09026 2.91363 2.89298 2.09245 2.09179 2.07714 2.07824 2.07459 2.07640 2.10682 2.04010 2.10823 2.20143 2.03777 2.04147 1.96988 1.92209 1.86512 1.91764 1.89308 1.89370 1.92868 1.89715 1.93122 1.91803 1.92291 1.86461 2.16868 2.14853 1.96597 2.16386 2.17072 1.94789 1.91379 1.83914 1.83594 1.96494 1.95680 1.94465 1.91381 1.84768 1.84221 1.96188 1.96859 1.92184 1.87034 -2.26271 -0.20914 -1.02108 1.12905 -3.10056 -0.01403 3.08827 2.86760 -0.31328 -0.18327 2.96057 3.03720 -0.10215 -0.39388 2.78719 2.66869 -0.43343 1.09113 -0.95028 3.12364 -1.06147 -3.10288 0.97104 -3.12886 1.11291 -1.09635 -0.21190 2.92747 1.89425 -1.24956 -2.34656 0.79282 3.11305 1.06287 -1.12264 1.01940 -1.03077 3.06690 -1.03062 -3.08079 1.01688 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00042 -0.00009 -0.00007 -0.00005 -0.00006 0.00002 0.00015 0.00016 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00008 0.00001 -0.00011 -0.00024 0.00002 0.00021 -0.00001 0.00003 0.00005 -0.00008 0.00000 0.00001 0.00006 -0.00013 0.00007 -0.00002 0.00004 -0.00001 -0.00003 0.00008 -0.00005 0.00007 -0.00006 -0.00001 -0.00009 -0.00013 -0.00009 0.00018 0.00006 0.00004 0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00025 -0.00033 -0.00028 -0.00014 -0.00022 -0.00017 0.00010 0.00009 0.00000 0.00000 -0.00051 -0.00053 -0.00038 -0.00040 -0.00059 -0.00059 -0.00073 -0.00073 0.00010 0.00021 -0.00004 0.00012 0.00023 -0.00002 0.00015 0.00026 0.00001 -0.00137 -0.00135 -0.00145 -0.00143 -0.00150 -0.00148 0.00009 0.00008 0.00015 0.00023 0.00022 0.00030 0.00024 0.00023 0.00031 -0.00001 0.00008 0.00000 0.00003 0.00006 0.00006 -0.00002 -0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00005 -0.00003 -0.00002 0.00006 -0.00005 0.00006 -0.00005 0.00004 0.00001 -0.00002 -0.00005 -0.00001 -0.00009 0.00009 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00007 0.00007 0.00007 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00099 -0.00097 -0.00103 -0.00070 -0.00068 -0.00074 0.00002 -0.00005 -0.00028 -0.00034 -0.00008 -0.00011 -0.00008 -0.00011 -0.00016 -0.00010 -0.00016 -0.00010 -0.00012 -0.00001 -0.00011 -0.00010 0.00001 -0.00009 -0.00004 0.00007 -0.00003 -0.00089 -0.00085 -0.00097 -0.00094 -0.00097 -0.00093 -0.00017 -0.00021 -0.00016 -0.00005 -0.00008 -0.00003 -0.00006 -0.00009 -0.00004 -0.00004 0.00049 -0.00009 -0.00004 0.00000 0.00000 0.00000 0.00012 0.00011 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00006 -0.00014 -0.00025 0.00008 0.00016 0.00004 -0.00002 0.00009 -0.00006 -0.00001 -0.00004 0.00005 -0.00022 0.00016 -0.00004 0.00006 -0.00001 -0.00006 0.00008 -0.00001 0.00005 -0.00005 -0.00001 -0.00013 -0.00016 -0.00009 0.00012 0.00012 0.00011 0.00009 0.00002 0.00003 -0.00007 -0.00002 -0.00004 -0.00124 -0.00131 -0.00131 -0.00084 -0.00091 -0.00091 0.00011 0.00004 -0.00027 -0.00034 -0.00059 -0.00064 -0.00045 -0.00051 -0.00076 -0.00069 -0.00089 -0.00083 -0.00002 0.00020 -0.00015 0.00002 0.00024 -0.00011 0.00011 0.00033 -0.00002 -0.00225 -0.00220 -0.00242 -0.00236 -0.00247 -0.00241 -0.00009 -0.00013 0.00000 0.00019 0.00014 0.00027 0.00018 0.00014 0.00027 3.83170 3.59572 2.36948 2.37177 2.76998 2.63611 1.93308 2.66791 2.71587 1.93469 2.89055 2.08891 2.09025 2.91366 2.89299 2.09244 2.09177 2.07712 2.07824 2.07460 2.07642 2.10682 2.04016 2.10809 2.20118 2.03785 2.04163 1.96992 1.92206 1.86521 1.91758 1.89307 1.89367 1.92873 1.89693 1.93138 1.91799 1.92297 1.86461 2.16861 2.14861 1.96596 2.16391 2.17067 1.94788 1.91366 1.83898 1.83585 1.96506 1.95692 1.94476 1.91391 1.84771 1.84223 1.96180 1.96858 1.92180 1.86910 -2.26402 -0.21045 -1.02192 1.12815 -3.10147 -0.01392 3.08832 2.86733 -0.31362 -0.18386 2.95993 3.03675 -0.10266 -0.39463 2.78650 2.66780 -0.43426 1.09111 -0.95009 3.12349 -1.06145 -3.10265 0.97093 -3.12876 1.11323 -1.09637 -0.21416 2.92527 1.89183 -1.25192 -2.34902 0.79041 3.11296 1.06274 -1.12264 1.01959 -1.03063 3.06717 -1.03043 -3.08066 1.01715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.008197 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.405764e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 11 11 12 12 12 11 9 10 7 10 17 9 10 18 11 13 14 9 12 15 16 19 20 21 22 2.0277 1.9025 1.2539 1.2551 1.4658 1.395 1.0229 1.4117 1.4371 1.0238 1.5296 1.1054 1.1061 1.5418 1.5309 1.1073 1.1069 1.0992 1.0998 1.0978 1.0988 -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 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 7 7 10 9 9 10 5 5 5 11 11 13 9 9 9 12 12 15 3 3 6 4 4 5 2 2 2 7 7 19 1 1 1 8 8 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 17 17 10 18 18 11 13 14 13 14 14 12 15 16 15 16 16 6 8 8 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 120.712 116.8894 120.7929 126.1328 116.7554 116.9677 112.8656 110.1274 106.8632 109.8728 108.4657 108.5012 110.5053 108.6988 110.6507 109.8951 110.1748 106.8345 124.256 123.1018 112.642 123.9799 124.3729 111.6059 109.6522 105.375 105.1916 112.5828 112.1162 111.4201 109.6533 105.8643 105.5506 112.4073 112.792 110.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 10 17 17 17 7 7 17 17 10 10 18 18 9 9 18 18 5 5 5 13 13 13 14 14 14 12 12 15 15 16 16 9 9 9 15 15 15 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 13 14 11 13 14 4 6 4 6 3 8 3 8 4 5 4 5 2 19 20 2 19 20 2 19 20 3 6 3 6 3 6 1 21 22 1 21 22 1 21 107.1625 -129.6438 -11.9827 -58.5037 64.6901 -177.6488 -0.804 176.945 164.3014 -17.9495 -10.5005 169.6281 174.0189 -5.8526 -22.5675 159.694 152.9047 -24.8339 62.5173 -54.4472 178.9714 -60.8177 -177.7822 55.6364 -179.2705 63.7649 -62.8164 -12.1412 167.7319 108.5323 -71.5946 -134.4478 45.4253 178.3646 60.8982 -64.3224 58.4076 -59.0588 175.7205 -59.0501 -176.5165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43339999999995 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.724869 0.000000 4.714900 6.003345 0.000000 7.114983 4.705059 2.917375 0.000000 7.682362 3.139441 4.153800 2.315926 0.000000 5.328407 4.930723 2.306011 2.341637 2.384686 0.000000 9.068057 2.706742 5.155581 2.784721 1.483423 3.747935 0.000000 2.871035 7.050403 2.422219 4.368613 4.824292 2.458357 6.199402 0.000000 4.253714 5.892616 1.205423 2.965423 3.695320 1.428425 4.939973 1.520017 0.000000 6.686055 4.126140 2.881030 1.209211 1.417794 1.446050 2.472548 3.826001 2.529251 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-0.00165 -0.14073 -0.00529 0.08384 -0.01388 0.01047 0.00912 0.01197 -0.00085 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|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 1.21217 0.77106 1.06294 1.27363 1.33047 0.28267 0.47130 0.52366 0.02487 0.02372 0.02395 0.74381 1.22407 0.97354 1.01253 1.07961 0.92268 1.80288 1.78426 1.80158 0.22757 0.22859 0.22758 0.92220 0.69099 0.90646 0.96953 0.55204 0.95078 1.13245 0.85921 0.97670 0.83174 1.32088 1.04448 1.04466 0.41703 0.27506 0.25894 1.13245 0.85922 0.97509 0.83091 1.30724 1.06475 1.04152 0.41145 0.19942 0.36122 1.15924 0.83112 0.82875 0.72356 0.93047 0.96705 1.18775 0.11077 0.14103 0.49597 1.15920 0.83109 0.82482 0.73935 0.96971 1.05364 1.08348 0.16962 0.31186 0.35175 1.17433 0.81431 0.73146 0.61858 0.79080 0.95007 0.88698 0.06383 0.25890 0.07894 1.17423 0.81416 0.72477 0.64633 0.85737 0.92049 0.91793 0.08175 0.18783 0.17869 1.17454 0.81409 0.79543 0.22476 0.88187 0.80069 0.80870 0.06154 0.09618 0.07806 1.17447 0.81438 0.79364 0.14371 0.84886 0.86962 0.78192 0.08127 0.05441 0.14995 1.17437 0.81415 0.73412 0.75365 0.97542 0.74775 0.90934 0.28494 0.06183 0.13702 1.17438 0.81419 0.72402 0.81266 0.75836 0.91918 0.93531 0.08312 0.23387 0.21637 0.50732 0.24208 0.49947 0.23997 0.50250 0.23020 0.50380 0.23652 0.49239 0.20801 0.49300 0.19082 0.50450 0.19737 0.50742 0.22157 0.50580 0.19429 0.50596 0.19734 -2.5009 2.6276 -2.4660 4.3863 -92.8323 -92.4751 -88.1848 3.0727 1.4186 -2.6878 -1.6682 -1.3111 2.9793 3.0727 1.4186 -2.6878 -185.7215 -57.0581 -18.0393 -16.2669 -71.7296 -20.3158 -19.0257 -22.4531 -11.4923 9.6551 -6916.6093 -548.6482 -386.9236 45.1765 127.5432 -44.9009 -58.1407 85.6641 -54.0932 -1202.7054 -1155.7134 -155.9775 -64.2423 29.6071 4.5853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43339999999995 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.980342 0.000000 4.807316 6.877418 0.000000 7.308123 5.153644 2.964850 0.000000 7.646165 3.209860 4.261292 2.340585 0.000000 5.374360 5.188093 2.357579 2.382712 2.342570 0.000000 9.081235 2.813674 5.375043 2.853571 1.465807 3.725591 0.000000 2.922861 7.338787 2.461962 4.463867 4.766607 2.458887 6.180059 0.000000 4.338629 6.384965 1.253923 3.010187 3.674532 1.411733 4.985192 1.541828 0.000000 6.761730 4.442805 2.974350 1.255109 1.394971 1.437121 2.486593 3.841797 2.539870 0.000000 9.851813 1.902511 6.034496 3.786336 2.496166 4.636281 1.529637 7.016360 5.780726 3.479929 0.000000 2.027667 8.539231 2.801436 5.470900 6.090194 3.778565 7.464353 1.530900 2.524787 5.055511 8.179423 0.000000 9.622022 2.992114 6.232926 3.705159 2.117939 4.360277 1.105416 6.757799 5.706207 3.263526 2.170555 8.137835 0.000000 9.266547 3.797325 5.217653 2.364933 2.076719 3.919816 1.106119 6.344497 5.025652 2.514111 2.152928 7.550232 1.794838 0.000000 3.058378 7.806217 3.093296 4.689699 5.025864 2.808868 6.400476 1.107275 2.167473 4.115816 7.425887 2.173342 6.846806 6.510185 0.000000 3.068753 6.949262 3.247894 4.935670 4.713620 2.646728 6.175911 1.106929 2.192334 4.075067 6.916503 2.176656 6.685117 6.528462 1.777999 0.000000 7.459739 2.845354 4.615134 3.237497 1.022940 2.513043 2.133376 4.706483 3.852568 2.110305 2.799984 6.059710 2.535879 2.990362 5.029187 4.416704 0.000000 5.281989 5.116631 3.231556 3.225059 2.489821 1.023806 3.936651 2.520823 2.083867 2.109017 4.887108 3.999050 4.361659 4.337945 2.720324 2.351965 2.318552 0.000000 9.532673 2.436523 5.517971 3.568413 2.759920 4.494739 2.199843 6.756679 5.442833 3.391219 1.099178 7.767978 3.104292 2.547350 7.295067 6.712052 3.093571 4.912083 0.000000 10.917597 2.434252 6.976180 4.526061 3.454030 5.648112 2.194521 8.059527 6.788214 4.405434 1.099757 9.221911 2.510564 2.534696 8.426559 7.992723 3.813391 5.910141 1.816753 0.000000 2.556106 9.116783 2.715953 5.464371 6.476820 4.168521 7.767649 2.197767 2.808447 5.289708 8.544347 1.097828 8.472238 7.697834 2.537448 3.106292 6.606947 4.560369 8.102239 9.538641 0.000000 2.552128 8.400442 2.908706 5.696366 6.250189 4.073889 7.597834 2.203238 2.842037 5.273795 8.116931 1.098785 8.356120 7.730552 3.107787 2.542861 6.162013 4.359640 7.592276 9.170098 1.800608 0.000000 1.3669467 0.1327494 0.1246767 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 22211 LenC2= 4092 LenP2D= 13483. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.14D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 142 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -967.053175314329 -966.803520658907 0.249654655423 -967.238933097025 -0.435412438118 -967.327025656245 -0.088092559220 -967.341368712589 -0.014343056344 -967.344300858638 -0.002932146049 -967.344744118183 -0.000443259544 -967.344775453996 -0.000031335813 -967.344778043403 -0.000002589407 -967.344778334973 -0.000000291570 -967.344778367238 -0.000000032266 -967.344778372183 -0.000000004945 -967.344778372485 -0.000000000302 -967.344778372526 -0.000000000041 -967.344778372505 0.000000000021 -967.344778373 15 9.553067991884e+02 -3.766549084819e+03 1.097485939366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.83943918e-01 1.03377705e+00 -9.70183486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014836061 0.007088121 -0.003988046 -0.004602399 0.036191265 0.013517550 -0.000542594 -0.048766441 0.055677942 -0.006802685 -0.065338299 0.013183093 0.001682989 -0.010125157 0.008482844 -0.001732801 0.001564990 0.000313956 -0.000052108 -0.005791391 -0.017907653 0.004387355 0.006757207 -0.010273952 -0.013396925 0.046309529 -0.053971406 0.003911931 0.065410236 -0.018164419 0.000452564 -0.035387111 -0.001322156 -0.007611723 -0.013055109 0.013057575 0.002007655 -0.003187113 0.006022620 0.003178763 0.009766502 0.004050620 -0.001138671 -0.000365075 0.004187804 -0.000338907 -0.003001226 0.001159245 0.003061800 0.002047735 -0.000788068 0.000763803 0.000214664 0.000128189 -0.001523139 0.002157061 -0.005322365 0.002389931 0.001835393 -0.002333685 0.000034470 0.004808597 -0.001222847 0.001034629 0.000865622 -0.004486842 0.065410236 0.019188848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.358840072447 -967.358904911326 -0.000064838879 -967.358904722176 0.000000189150 -967.358905052593 -0.000000330417 -967.358905259915 -0.000000207322 -967.358905265595 -0.000000005680 -967.358905265862 -0.000000000267 -967.358905265901 -0.000000000039 -967.358905265903 -0.000000000003 -967.358905266 9 9.548853733112e+02 -3.732524369592e+03 1.080667475777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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 -100.705377 -18.763845 -18.755517 -14.063794 -14.050758 -10.054611 -10.034594 -9.976674 -9.966418 -9.962997 -9.941296 -9.184043 -7.009533 -6.996542 -6.995951 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|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 1.21351 0.76897 1.10539 1.22034 1.32941 0.34129 0.43744 0.53515 0.02476 0.02473 0.02511 0.74383 1.22404 0.97387 1.01265 1.07986 0.93125 1.80246 1.78274 1.80222 0.22786 0.22929 0.22792 0.91370 0.66424 0.91029 0.98380 0.58222 0.98496 1.13255 0.85913 0.98063 0.85501 1.32053 1.04450 1.00373 0.43322 0.24401 0.31736 1.13254 0.85916 0.97833 0.85081 1.30169 1.02841 1.04678 0.43055 0.21241 0.38194 1.15914 0.83124 0.82189 0.70331 0.94673 0.97543 1.19472 0.11722 0.15144 0.49090 1.15919 0.83110 0.82721 0.72886 0.97127 1.01115 1.13044 0.14705 0.22854 0.42971 1.17428 0.81432 0.73311 0.60757 0.78208 0.96288 0.90379 0.02924 0.22268 0.10041 1.17425 0.81416 0.72549 0.65171 0.85459 0.91036 0.92255 0.08211 0.17695 0.18908 1.17459 0.81415 0.79441 0.24230 0.86260 0.83799 0.76082 0.06265 0.06549 0.11648 1.17450 0.81444 0.79371 0.12503 0.83980 0.86540 0.78018 0.09511 0.04017 0.15706 1.17449 0.81411 0.73847 0.75982 0.96420 0.68099 0.93178 0.23464 0.08729 0.16550 1.17445 0.81417 0.72957 0.80524 0.76381 0.88554 0.93468 0.10476 0.21279 0.22302 0.51095 0.23889 0.50141 0.22989 0.50444 0.22077 0.50774 0.24403 0.49022 0.20396 0.49438 0.19285 0.50808 0.20431 0.50898 0.21863 0.50801 0.18381 0.50934 0.19844 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 Br Cl O O N N C C C C C C H H H H H H H H H H -0.026082 -0.077206 -0.190677 -0.222620 -0.391999 -0.464502 -0.330364 -0.501253 0.268526 0.314609 -0.551269 -0.648040 0.250169 0.268694 0.274797 0.248231 0.305823 0.312764 0.287611 0.272393 0.308180 0.292212 0.00000 -1.21527153e+00 1.23358812e+00 -7.39808349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0889 3.1355 -1.8804 4.7863 -94.7870 -98.0855 -86.7785 4.5762 1.9784 -2.2170 -1.5700 -4.8685 6.4385 4.5762 1.9784 -2.2170 -186.3675 -61.9895 -3.3523 -14.8195 -92.6416 -14.6302 -20.0925 -26.9795 -7.3058 10.7345 -7297.1541 -777.1428 -279.0777 55.9377 153.7187 -30.1341 -58.0661 104.6621 -56.0678 -1341.1650 -1186.1278 -178.7788 -60.6957 30.3545 0.4742 0 -967.3589053 5.314E-9 2.074E-5 -1.1672347,-3.6195981,4.7868328,3.4023036,1.4709132,-1.6483182 C01 [X(C6H10Br1Cl1N2O2)] -1.2152715 1.2335881 -0.7398083 @ -0.000001800 0.000001863 0.000001055 -0.000003985 0.000056258 0.000012737 -0.000007142 0.000041491 -0.000033532 -0.000000080 0.000005268 0.000002068 -0.000016998 0.000026275 -0.000014112 -0.000031478 0.000029024 -0.000014446 -0.000005960 -0.000009747 0.000019223 -0.000003771 0.000019711 0.000009961 0.000028274 -0.000071004 0.000033968 0.000025526 -0.000030281 0.000012979 0.000008203 -0.000086618 -0.000018084 0.000017288 0.000020528 -0.000009331 0.000000297 -0.000004347 0.000006150 -0.000005292 0.000000067 -0.000007424 -0.000003257 -0.000007198 0.000000919 0.000002475 0.000000604 -0.000008681 0.000004747 0.000000934 -0.000001422 0.000001305 -0.000000721 0.000007287 0.000001238 0.000005920 -0.000001599 -0.000001659 -0.000000549 0.000000876 -0.000003966 0.000002764 -0.000000007 -0.000003964 -0.000000243 0.000001415 247.43339999999995 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000255064 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10BrClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.43339999999995 0 1 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28397.inp" -scrdir="/scratch/" chk=000255064-Freq.chk nprocshared=4 mem=7GB #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 000255064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000037 0.085943 0.032862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.494334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.6125917957 149 335 149 50 50 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 22 22 22 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 0 247.43339999999995 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.980343 0.000000 4.807317 6.877418 0.000000 7.308123 5.153644 2.964850 0.000000 7.646165 3.209860 4.261292 2.340586 0.000000 5.374360 5.188094 2.357580 2.382712 2.342570 0.000000 9.081235 2.813673 5.375043 2.853571 1.465806 3.725592 0.000000 2.922862 7.338787 2.461962 4.463866 4.766607 2.458886 6.180059 0.000000 4.338629 6.384965 1.253924 3.010187 3.674533 1.411733 4.985192 1.541827 0.000000 6.761730 4.442805 2.974350 1.255109 1.394972 1.437121 2.486593 3.841796 2.539870 0.000000 9.851813 1.902511 6.034496 3.786337 2.496166 4.636282 1.529636 7.016359 5.780726 3.479930 0.000000 2.027667 8.539232 2.801437 5.470901 6.090195 3.778565 7.464354 1.530901 2.524787 5.055512 8.179424 0.000000 9.622022 2.992114 6.232926 3.705159 2.117939 4.360277 1.105416 6.757798 5.706207 3.263525 2.170555 8.137835 0.000000 9.266547 3.797324 5.217653 2.364933 2.076718 3.919816 1.106119 6.344496 5.025652 2.514111 2.152928 7.550232 1.794837 0.000000 3.058379 7.806216 3.093296 4.689699 5.025864 2.808867 6.400476 1.107274 2.167473 4.115815 7.425887 2.173342 6.846806 6.510184 0.000000 3.068753 6.949263 3.247895 4.935670 4.713621 2.646728 6.175911 1.106930 2.192334 4.075068 6.916503 2.176656 6.685117 6.528462 1.777999 0.000000 7.459739 2.845354 4.615134 3.237497 1.022941 2.513043 2.133376 4.706483 3.852568 2.110305 2.799984 6.059711 2.535880 2.990362 5.029187 4.416705 0.000000 5.281988 5.116631 3.231556 3.225059 2.489822 1.023805 3.936652 2.520822 2.083866 2.109017 4.887108 3.999050 4.361659 4.337944 2.720323 2.351965 2.318552 0.000000 9.532673 2.436523 5.517970 3.568413 2.759920 4.494739 2.199843 6.756678 5.442833 3.391220 1.099179 7.767978 3.104293 2.547349 7.295066 6.712052 3.093571 4.912083 0.000000 10.917597 2.434251 6.976180 4.526061 3.454030 5.648112 2.194521 8.059527 6.788214 4.405434 1.099756 9.221911 2.510564 2.534696 8.426558 7.992723 3.813390 5.910141 1.816754 0.000000 2.556106 9.116783 2.715953 5.464370 6.476820 4.168521 7.767649 2.197767 2.808447 5.289708 8.544348 1.097828 8.472237 7.697834 2.537448 3.106292 6.606947 4.560369 8.102238 9.538641 0.000000 2.552128 8.400442 2.908706 5.696366 6.250190 4.073890 7.597835 2.203239 2.842037 5.273795 8.116931 1.098785 8.356120 7.730552 3.107787 2.542861 6.162013 4.359640 7.592276 9.170098 1.800609 0.000000 C6H10BrClN2O2 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 0 247.43339999999995 AuxInfo=1/0/N:8,12,11,7,9,10,1,2,5,6,3,4/CRV:5.3,6.3,11.1,12.1/rA:22BrClO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5;;s3s6s8;s4s5s6;s2s7;s1s8;s7;s7;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3669468 0.1327494 0.1246767 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= 4560 NPrTT= 22211 LenC2= 4092 LenP2D= 13483. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.14D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -967.052336054940 -966.625014611789 0.427321443151 -967.094230242238 -0.469215630450 -967.346384384815 -0.252154142576 -967.355591788910 -0.009207404095 -967.358013762994 -0.002421974084 -967.358739962778 -0.000726199784 -967.358902422076 -0.000162459298 -967.358912713131 -0.000010291056 -967.358914093576 -0.000001380445 -967.358914210373 -0.000000116797 -967.358914217921 -0.000000007547 -967.358914218802 -0.000000000882 -967.358914218840 -0.000000000038 -967.358914218840 0.000000000001 -967.358914219 15 9.548853664427e+02 -3.732524306148e+03 1.080667433691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140092. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 7.17D-15 1.45D-09 XBig12= 1.55D+02 5.70D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.17D-15 1.45D-09 XBig12= 6.52D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 7.17D-15 1.45D-09 XBig12= 2.86D-01 5.87D-02. 66 vectors produced by pass 3 Test12= 7.17D-15 1.45D-09 XBig12= 2.39D-04 1.34D-03. 45 vectors produced by pass 4 Test12= 7.17D-15 1.45D-09 XBig12= 1.91D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.45D-09 XBig12= 7.19D-13 7.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.844 5.399 102.976 -0.211 11.147 73.008 196.265 7.761 209.265 -1.451 41.579 126.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.800S 2018-02-13T17:23:56.000+01:00 -100.70538 -18.76385 -18.75551 -14.06379 -14.05076 -10.05461 -10.03460 -9.97668 -9.96642 -9.96299 -9.94130 -9.18404 -7.00953 -6.99654 -6.99595 -0.99228 -0.96926 -0.88452 -0.85930 -0.78458 -0.76913 -0.71397 -0.69432 -0.63146 -0.58875 -0.56543 -0.54715 -0.53824 -0.47294 -0.45858 -0.45016 -0.43393 -0.41882 -0.40023 -0.38941 -0.38499 -0.37380 -0.36803 -0.36368 -0.34680 -0.33838 -0.33268 -0.27664 -0.27102 -0.26023 -0.25317 -0.24796 -0.24728 -0.23688 -0.21838 -0.07116 -0.05997 -0.04828 -0.01069 0.01444 0.03764 0.03925 0.04576 0.06780 0.08430 0.08647 0.09634 0.10640 0.12137 0.13183 0.14431 0.15109 0.15837 0.16673 0.16776 0.18101 0.18948 0.19851 0.21388 0.22636 0.23924 0.25959 0.26806 0.27132 0.28254 0.28876 0.29809 0.30900 0.32213 0.33938 0.35445 0.36956 0.38068 0.38721 0.40190 0.42442 0.44859 0.45924 0.46488 0.47118 0.47895 0.51308 0.52925 0.55156 0.58012 0.59136 0.60755 0.64032 0.65812 0.69078 0.70564 0.72807 0.74317 0.77070 0.80196 0.80566 0.81359 0.82465 0.87731 0.88171 0.90520 0.91946 0.95354 0.97123 1.01263 1.03457 1.04589 1.07223 1.09180 1.10142 1.10810 1.12744 1.19584 1.31046 1.35504 1.39049 1.63606 1.66653 5.88470 5.89565 5.90813 6.51010 8.62361 22.35260 22.39339 22.46080 22.51237 22.57506 22.61856 31.43170 31.46410 41.51873 41.52843 217.49428 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 Br Cl O O N N C C C C C C H H H H H H H H H H -0.026106 -0.077214 -0.190644 -0.222658 -0.392041 -0.464535 -0.330482 -0.501233 0.268497 0.314724 -0.551157 -0.648026 0.250188 0.268700 0.274800 0.248229 0.305841 0.312764 0.287584 0.272381 0.308182 0.292205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O O N N C C C C C C -0.026106 -0.077214 -0.190644 -0.222658 -0.086200 -0.151771 0.188406 0.021796 0.268497 0.314724 0.008808 -0.047639 0.00000 1.14311150e+00 -1.10136704e+00 -1.01300408e+00 1.53844007e+02 5.39850792e+00 1.02975827e+02 -2.11238897e-01 1.11472354e+01 7.30077316e+01 -6.2644 -2.5567 -0.0015 -0.0008 0.0013 3.3941 10.7724 20.2091 31.3847 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 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 9.8566 20.1443 31.1787 50.2300 60.4100 70.6897 107.8253 127.3585 171.4076 208.2354 233.5371 296.6386 341.6426 394.0909 469.6624 539.5902 544.1325 556.8936 593.7280 605.9690 679.9050 698.5359 750.0003 772.6833 832.6532 918.4893 939.8093 962.1602 985.2908 1029.5595 1078.2533 1110.2806 1121.6768 1152.1051 1165.5607 1208.4106 1227.0129 1240.5664 1274.1083 1300.0122 1321.5631 1367.9334 1431.9208 1441.0208 1442.5984 1447.7261 1453.5640 1479.5179 1641.6663 1684.3218 2992.5704 3005.4819 3048.1549 3062.2549 3071.8003 3081.8684 3156.8185 3169.2860 3514.6006 3532.1864 3.4724 4.9576 4.7791 6.5284 5.9366 4.8660 4.0730 4.9952 8.7463 6.5461 5.5999 4.7442 2.9352 4.3843 2.4544 1.4085 4.7422 3.1106 2.7703 1.4439 4.2525 6.5723 3.9277 1.3260 2.2490 4.6816 2.9817 1.5375 2.5973 1.7697 3.7997 1.7533 1.9000 1.8080 1.4257 1.6185 1.2722 1.4568 1.1567 1.1771 1.5773 1.3021 1.7831 1.1369 1.1023 1.1392 1.0977 1.7074 5.0254 9.1540 1.0597 1.0595 1.1010 1.0779 1.0814 1.0573 1.1122 1.1110 1.0770 1.0773 0.0002 0.0012 0.0027 0.0097 0.0128 0.0143 0.0279 0.0477 0.1514 0.1672 0.1799 0.2460 0.2018 0.4012 0.3190 0.2416 0.8273 0.5684 0.5754 0.3124 1.1582 1.8895 1.3017 0.4665 0.9187 2.3270 1.5517 0.8386 1.4856 1.1053 2.6028 1.2734 1.4085 1.4139 1.1412 1.3925 1.1285 1.3210 1.1064 1.1721 1.6231 1.4355 2.1540 1.3910 1.3515 1.4067 1.3664 2.2020 7.9798 15.3008 5.5913 5.6388 6.0272 5.9553 6.0118 5.9166 6.5301 6.5751 7.8385 7.9189 4.4183 1.0174 5.7823 2.6999 3.8013 8.2902 12.8293 3.4839 1.3946 5.0155 1.8767 1.1331 3.8612 18.7787 11.9063 68.2585 33.2378 8.0853 20.9004 159.6119 24.4860 19.4459 23.1836 14.8666 22.0064 14.3335 10.7672 0.7161 20.5256 2.4219 0.7065 38.2555 5.6224 262.7530 70.3164 36.5542 22.4374 104.5980 0.7077 50.3341 50.9017 3.8395 499.8570 71.2413 38.9315 97.5726 11.1611 271.8342 28.5466 315.3512 17.3622 35.4755 7.3888 7.1841 14.4932 5.6664 12.5120 3.4438 7.5383 37.9593 35 17 8 8 7 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