Gaussian 09 GINC-KIMIK2080 CBGUSER 000079853 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.0501999999999 0 1 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,2,8,7,5,6,4,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClClSOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;s2;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28441.inp" -scrdir="/scratch/" chk=000079853.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 000079853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 7 8 8 8 9 9 10 11 11 12 13 13 14 3 5 6 11 10 15 15 9 15 18 10 13 12 12 14 16 14 17 1.7288 2.0451 1.4481 1.4484 1.7544 1.3863 1.4068 1.2248 1.3695 1.3856 1.0123 1.3783 1.3765 1.378 1.3989 1.4103 1.0836 1.3969 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 10 9 9 15 8 8 10 4 4 9 3 3 12 10 10 11 9 9 14 1 1 11 4 4 7 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 11 6 11 11 15 15 18 18 10 13 13 9 12 12 12 14 14 11 16 16 14 17 17 11 13 13 7 8 8 106.3348 105.2375 102.1748 122.4642 108.8052 109.8191 102.5852 107.6138 125.5998 126.7864 106.474 130.5579 122.9682 112.5419 126.0889 121.3691 117.5061 121.5845 120.9093 117.2697 119.9079 122.8224 116.6588 121.2134 122.1278 121.4008 117.7742 120.8249 122.8645 110.785 126.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 15 15 10 10 15 15 18 18 9 9 18 18 8 8 13 13 8 8 10 10 4 4 9 9 3 3 14 14 3 3 12 12 9 9 17 17 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 11 11 11 11 11 11 10 10 15 15 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 12 14 12 14 12 14 9 12 7 8 10 13 10 13 4 7 4 7 4 12 4 12 14 17 14 17 11 16 11 16 10 16 10 16 1 13 1 13 1 11 1 11 -109.9958 70.017 137.8306 -42.1566 1.3226 -178.6645 0.0092 179.9908 -179.9998 -0.0159 -0.0107 -179.9956 179.9948 0.0099 0.0172 -179.9996 -179.9884 -0.0052 0.0008 -179.9818 179.9871 0.0045 179.9725 0.0037 -0.0103 -179.979 -179.9711 -0.0327 0.009 179.9474 179.9964 0.0599 -0.0163 -179.9528 -0.0783 179.9975 179.935 0.0107 -179.9243 0.0026 0.0442 179.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 5886 NPrTT= 29241 LenC2= 5053 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.15D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00986 0.01646 0.01802 0.01963 0.02004 0.02060 0.02189 0.02203 0.02261 0.02272 0.02299 0.02303 0.03082 0.07165 0.11099 0.13659 0.15861 0.16004 0.16050 0.19870 0.23667 0.24145 0.24481 0.24943 0.24999 0.25006 0.25062 0.25342 0.25712 0.28063 0.30266 0.32768 0.35501 0.35600 0.40035 0.42580 0.43050 0.43993 0.45578 0.46187 0.47396 0.48378 0.49340 0.49714 0.53985 0.74528 0.95206 0.96549 RFO step: Lambda=-5.68370951D-06. 1 2 3 0.00119220 0.00000261 0.00000000 0.00000328 0.00000225 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.40246 4.56255 3.05063 3.06108 3.57015 2.65860 2.76263 2.32596 2.64416 2.66409 1.92469 2.68756 2.65059 2.62829 2.67373 2.66795 2.06644 2.67463 2.06464 1.88882 1.87412 1.73961 2.10311 1.96538 1.85641 1.86956 1.94788 2.21719 2.11812 1.84788 2.31571 2.11959 1.91910 2.22760 2.13649 1.98812 2.14270 2.15228 2.01653 2.14889 2.11774 2.04492 2.14293 2.09531 2.13561 2.05118 2.09634 2.16735 1.84035 2.27546 -1.89801 1.23008 2.38691 -0.76819 0.04733 -3.10777 0.00071 -3.14099 -3.13728 -0.00263 -0.00331 3.14018 3.13787 -0.00183 0.00372 3.13778 -3.13748 -0.00343 0.00152 -3.13997 3.14148 -0.00001 3.13921 0.00549 -0.00025 -3.13397 3.13132 -0.00256 -0.01039 3.13891 -3.13301 0.00102 0.02218 -3.12698 -0.02008 3.13296 3.10674 -0.02341 -3.11931 0.01138 0.01463 -3.13786 0.00035 0.00030 -0.00101 -0.00103 -0.00035 0.00012 0.00012 -0.00005 -0.00003 0.00031 0.00006 0.00045 0.00007 -0.00012 0.00006 0.00024 0.00005 -0.00013 0.00004 0.00000 0.00001 0.00004 -0.00009 0.00002 0.00004 -0.00001 0.00001 0.00009 -0.00009 -0.00002 0.00014 -0.00012 -0.00001 0.00001 0.00000 0.00009 0.00005 -0.00015 0.00011 0.00006 -0.00017 0.00004 0.00005 -0.00009 -0.00006 -0.00006 0.00012 -0.00007 0.00004 0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00003 -0.00010 -0.00007 -0.00017 0.00015 0.00010 0.00006 0.00008 0.00004 -0.00016 0.00019 -0.00014 0.00022 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00073 0.00189 0.00046 0.00057 -0.00040 -0.00016 0.00005 0.00001 0.00008 -0.00035 -0.00006 -0.00051 -0.00009 0.00006 -0.00006 0.00004 -0.00003 0.00011 -0.00004 -0.00007 0.00002 -0.00065 0.00019 0.00038 -0.00004 0.00006 0.00011 -0.00032 0.00021 -0.00003 -0.00021 0.00024 0.00003 0.00008 -0.00011 -0.00035 0.00011 0.00023 -0.00006 -0.00029 0.00034 0.00005 -0.00021 0.00016 0.00041 -0.00006 -0.00036 0.00010 -0.00018 0.00008 -0.00015 -0.00158 0.00014 -0.00130 -0.00039 -0.00183 -0.00093 -0.00063 -0.00122 0.00112 0.00040 0.00029 0.00042 0.00031 -0.00095 0.00160 -0.00097 0.00157 0.00035 0.00007 0.00045 0.00016 0.00043 0.00027 0.00031 0.00015 -0.00098 -0.00019 -0.00065 0.00014 -0.00074 -0.00152 0.00070 -0.00007 0.00024 0.00132 -0.00134 -0.00025 0.00076 -0.00027 0.00092 -0.00011 0.00039 0.00149 -0.00186 -0.00179 -0.00291 0.00039 0.00032 0.00013 0.00051 0.00075 0.00022 0.00112 0.00043 -0.00002 0.00021 0.00104 0.00026 -0.00022 0.00029 0.00009 0.00027 0.00024 -0.00067 -0.00033 0.00059 0.00032 0.00003 0.00043 -0.00046 -0.00004 0.00060 -0.00056 -0.00023 0.00032 -0.00009 0.00137 -0.00050 -0.00084 0.00076 0.00028 -0.00104 0.00042 0.00025 -0.00068 -0.00062 0.00032 0.00032 -0.00036 -0.00007 0.00049 0.00010 0.00248 0.00000 0.00237 0.00066 0.00304 -0.00184 -0.00148 -0.00385 0.00329 0.00258 0.00129 0.00170 0.00041 -0.00367 0.00408 -0.00285 0.00490 -0.00036 -0.00071 0.00075 0.00041 0.00018 0.00078 -0.00127 -0.00068 0.00039 -0.00054 0.00079 -0.00013 0.00124 0.00215 -0.00116 -0.00024 -0.00119 -0.00231 0.00143 0.00031 -0.00013 0.00093 -0.00070 0.00035 -0.00034 0.00338 -0.00140 -0.00122 -0.00331 0.00022 0.00037 0.00014 0.00058 0.00040 0.00016 0.00060 0.00034 0.00004 0.00015 0.00108 0.00024 -0.00010 0.00026 0.00002 0.00029 -0.00041 -0.00048 0.00004 0.00055 0.00038 0.00015 0.00011 -0.00026 -0.00006 0.00038 -0.00032 -0.00020 0.00040 -0.00021 0.00102 -0.00039 -0.00061 0.00071 -0.00001 -0.00069 0.00048 0.00004 -0.00052 -0.00022 0.00026 -0.00004 -0.00028 -0.00026 0.00056 -0.00005 0.00089 0.00014 0.00108 0.00027 0.00121 -0.00277 -0.00211 -0.00507 0.00441 0.00297 0.00157 0.00212 0.00072 -0.00461 0.00568 -0.00382 0.00648 -0.00001 -0.00064 0.00120 0.00057 0.00061 0.00105 -0.00097 -0.00053 -0.00060 -0.00073 0.00015 0.00001 0.00049 0.00063 -0.00046 -0.00032 -0.00095 -0.00099 0.00009 0.00005 0.00063 0.00066 0.00021 0.00025 3.40212 4.56592 3.04923 3.05986 3.56684 2.65882 2.76300 2.32611 2.64475 2.66449 1.92484 2.68816 2.65094 2.62834 2.67388 2.66903 2.06668 2.67453 2.06489 1.88884 1.87441 1.73919 2.10263 1.96542 1.85696 1.86995 1.94803 2.21729 2.11786 1.84782 2.31610 2.11927 1.91890 2.22800 2.13628 1.98914 2.14231 2.15167 2.01724 2.14888 2.11704 2.04540 2.14297 2.09479 2.13540 2.05143 2.09630 2.16707 1.84009 2.27602 -1.89805 1.23097 2.38705 -0.76711 0.04760 -3.10656 -0.00207 3.14009 3.14083 0.00178 -0.00034 -3.14143 3.13999 -0.00110 -0.00089 -3.13972 -3.14130 0.00305 0.00151 -3.14061 -3.14051 0.00056 3.13982 0.00654 -0.00121 -3.13450 3.13072 -0.00329 -0.01025 3.13892 -3.13251 0.00166 0.02172 -3.12729 -0.02103 3.13197 3.10683 -0.02336 -3.11868 0.01205 0.01484 -3.13761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001035 0.000189 0.006220 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.347445e-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 1 2 3 3 3 4 4 7 8 8 8 9 9 10 11 11 12 13 13 14 3 5 6 11 10 15 15 9 15 18 10 13 12 12 14 16 14 17 1.8005 2.4144 1.6143 1.6199 1.8892 1.4069 1.4619 1.2308 1.3992 1.4098 1.0185 1.4222 1.4026 1.3908 1.4149 1.4118 1.0935 1.4154 1.0926 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 5 5 6 10 9 9 15 8 8 10 4 4 9 3 3 12 10 10 11 9 9 14 1 1 11 4 4 7 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 11 6 11 11 15 15 18 18 10 13 13 9 12 12 12 14 14 11 16 16 14 17 17 11 13 13 7 8 8 108.2214 107.3792 99.6723 120.4994 112.6079 106.3642 107.1182 111.6054 127.0354 121.3592 105.8758 132.6806 121.4435 109.9561 127.632 122.4119 113.911 122.7676 123.3165 115.5389 123.1223 121.3373 117.1652 122.7809 120.0524 122.3615 117.5238 120.1116 124.18 105.4441 130.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 2 2 5 5 6 6 15 15 10 10 15 15 18 18 9 9 18 18 8 8 13 13 8 8 10 10 4 4 9 9 3 3 14 14 3 3 12 12 9 9 17 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 11 11 11 11 11 11 10 10 15 15 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 12 14 12 14 12 14 9 12 7 8 10 13 10 13 4 7 4 7 4 12 4 12 14 17 14 17 11 16 11 16 10 16 10 16 1 13 1 13 1 11 1 -108.7477 70.4783 136.7598 -44.0142 2.7116 -178.0624 0.0406 180.0343 180.2469 -0.1506 -0.1897 -180.0811 179.7867 -0.1047 0.2133 -180.2184 -179.7646 -0.1963 0.0871 -179.907 -180.0065 -0.0007 179.8634 0.3145 -0.0141 -179.563 179.4114 -0.1466 -0.5955 179.8465 -179.508 0.0586 1.2708 -179.1626 -1.1503 179.5052 178.003 -1.3415 -178.7236 0.6521 0.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 265.0501999999999 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,2,8,7,5,6,4,3/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClClSOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;s2;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.512092 0.000000 3.229960 2.045089 0.000000 5.857216 6.168695 5.166190 0.000000 2.925062 2.818758 1.448143 6.153180 0.000000 4.655884 2.799515 1.448406 5.186240 2.539046 0.000000 7.356342 8.203667 7.334746 2.312767 8.206545 7.482080 0.000000 5.172829 6.613204 5.829887 2.298310 6.506328 6.379874 2.330583 0.000000 3.945746 5.320267 4.491441 2.299231 5.155149 5.150839 3.410623 1.369493 0.000000 4.483419 4.993262 3.975252 1.386329 4.892581 4.271608 3.362440 2.201274 1.378252 0.000000 2.741907 2.962059 1.754434 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2.192475 1.093513 3.992814 3.475652 4.228266 0.000000 2.869432 5.681789 5.085076 4.512221 5.462678 6.250772 5.342807 2.944793 2.195563 3.468588 3.439314 3.991909 1.092558 2.178466 4.276661 5.085159 0.000000 5.674927 7.609098 6.814952 3.258511 7.582316 7.433420 2.737967 1.018500 2.170693 3.244218 4.925721 4.537681 2.971559 4.330293 2.125852 5.433156 2.976513 0.000000 0.7827211 0.2447335 0.2114283 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 29241 LenC2= 4984 LenP2D= 15994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1940.53468015733 -1940.13368532588 0.400994831443 -1940.95537046289 -0.821685137006 -1941.02066740720 -0.065296944309 -1941.11639857061 -0.095731163416 -1941.13551295611 -0.019114385495 -1941.13968211816 -0.004169162046 -1941.14021388533 -0.000531767171 -1941.14034137419 -0.000127488860 -1941.14035077312 -0.000009398938 -1941.14035291892 -0.000002145794 -1941.14033400225 0.000018916668 -1941.14033411680 -0.000000114547 -1941.14033393892 0.000000177874 -1941.14033425560 -0.000000316678 -1941.14033426688 -0.000000011282 -1941.14033426866 -0.000000001774 -1941.14033426882 -0.000000000167 -1941.14033426882 0.000000000005 -1941.14033426882 0.000000000002 -1941.14033426880 0.000000000017 -1941.14033427 21 1.937222392471e+03 -7.350767161192e+03 2.091553731288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 402653184 MDV= 269845044 LenX= 269845044 LenY= 269812203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23276650e+00 1.91984857e+00 2.68760214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 0.023730967 0.029584884 0.001652543 0.035172199 0.022133112 0.096810078 -0.070999633 0.041910476 0.028761060 0.006418869 0.001670035 -0.000342113 0.095373715 0.089821304 -0.116690320 -0.008283835 -0.175407467 -0.013847967 -0.022926034 -0.007295394 0.000591002 0.006009474 0.004092693 -0.000094153 -0.000611844 0.023451092 0.001041589 0.037483050 -0.028536316 -0.002911668 -0.037023991 0.014937507 0.003375425 -0.002694551 -0.009789569 0.000901493 0.006662379 0.007537410 -0.000617642 -0.011036846 -0.012253067 -0.000795586 -0.055141803 0.000105171 0.001819078 0.005261447 -0.006732301 0.000014649 0.002009977 0.006115093 0.000063448 -0.009403540 -0.001344661 0.000269082 0.175407467 0.040997100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1941.23816107404 -1941.23820638744 -0.000045313406 -1941.23819113459 0.000015252851 -1941.23820756103 -0.000016426437 -1941.23820898202 -0.000001420987 -1941.23820903679 -0.000000054778 -1941.23820915392 -0.000000117128 -1941.23820918128 -0.000000027355 -1941.23820918170 -0.000000000420 -1941.23820918179 -0.000000000089 -1941.23820918182 -0.000000000038 -1941.23820918188 -0.000000000054 -1941.23820918 12 1.934936195320e+03 -7.208048097098e+03 2.022115925461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 402653184 MDV= 269845044 LenX= 269845044 LenY= 269812203 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 -100.752311 -100.703644 -88.340943 -18.873834 -18.826323 -18.824275 -18.809141 -14.116269 -10.104949 -10.035559 -10.031976 -10.029692 -10.017262 -9.986528 -9.986441 -9.231137 -9.180842 -7.932287 -7.057660 -7.042865 -7.042233 -7.007123 -6.993266 -6.993141 -5.952480 -5.950474 -5.948995 -1.086405 -1.024055 -1.009952 -0.937164 -0.936706 -0.874755 -0.821129 -0.772673 -0.742882 -0.731362 -0.680575 -0.652969 -0.627720 -0.615141 -0.560422 -0.534686 -0.501235 -0.488507 -0.486199 -0.468382 -0.461936 -0.444489 -0.435068 -0.423561 -0.417130 -0.409852 -0.374548 -0.373552 -0.361142 -0.322302 -0.319049 -0.303204 -0.299045 -0.297221 -0.291870 -0.286760 -0.280780 -0.274092 -0.269946 -0.254534 -0.201659 -0.122820 -0.106043 -0.086416 -0.066106 -0.057006 -0.032927 -0.023140 -0.009031 0.041102 0.046177 0.057661 0.094231 0.096281 0.123943 0.126628 0.163358 0.182148 0.201145 0.209318 0.233507 0.242298 0.244013 0.266514 0.273189 0.282110 0.300926 0.309220 0.313873 0.323880 0.333324 0.342727 0.346928 0.355889 0.360926 0.372224 0.394817 0.399558 0.429386 0.449154 0.451136 0.481401 0.495942 0.509669 0.515487 0.541406 0.552601 0.566595 0.578293 0.579848 0.596996 0.616613 0.635324 0.643108 0.676698 0.684784 0.689654 0.692899 0.710789 0.727628 0.746673 0.760115 0.763363 0.767616 0.783160 0.790076 0.807595 0.821746 0.832785 0.840641 0.890447 0.919536 0.931409 0.947728 0.959664 1.049501 1.083829 1.118161 1.126336 1.220387 1.305160 1.327342 1.365961 1.466787 1.582091 1.692597 5.004024 5.020493 5.045255 5.818173 5.862744 5.865375 5.870479 5.889584 5.915951 7.250017 8.524616 8.808138 22.186597 22.346128 22.450472 22.509427 22.579268 22.626917 22.709589 31.418109 41.349383 41.383825 41.463581 41.475804 191.482707 217.375780 217.712441 137.016789 137.017389 121.098225 29.115177 29.118231 29.117990 29.116973 22.044197 15.957982 15.956445 15.953416 15.953924 15.953836 15.954165 15.953911 21.398383 21.400016 18.406704 20.478391 20.498266 20.498488 20.480798 20.499064 20.499308 17.468375 17.474506 17.478393 2.319605 2.654640 2.730218 2.208487 2.881899 1.857351 2.383303 1.987400 2.598826 2.536027 2.480163 1.742179 1.937316 2.211956 1.608008 2.107888 1.544771 2.048496 1.361506 1.254295 2.131522 2.613739 2.015940 2.520229 2.073705 1.345083 2.203962 1.802050 1.709526 2.253404 2.030664 2.313770 2.314676 2.371615 2.439889 2.245821 2.081207 2.213772 2.414659 2.009192 3.095686 2.347415 1.814487 2.522100 2.922598 2.461221 2.970803 2.864823 2.128870 2.063854 1.980735 2.364748 2.113410 1.539810 1.614077 2.021235 1.674754 1.356848 1.212579 1.579942 2.619225 1.496722 1.320730 1.557344 1.445277 1.961974 2.038192 1.904569 2.178301 2.087041 1.983466 1.993421 1.971201 2.466783 1.503221 2.314095 1.865393 2.292440 2.574915 2.574391 2.541536 2.870714 2.834292 2.376673 2.100284 3.014407 2.597089 2.693857 2.921625 2.704153 2.694073 2.399673 2.857387 2.712297 2.892511 2.909752 2.759068 2.692094 3.027111 2.800942 2.694859 2.629927 2.620500 2.865054 2.841938 3.103401 2.908038 2.702421 3.014484 3.013932 2.681257 2.961567 2.944343 3.078196 2.924745 3.014146 2.982530 3.379286 3.329660 2.975445 4.244841 3.778194 3.820455 4.663684 5.052786 5.445927 13.844633 13.859894 13.870287 16.518756 16.549781 16.532304 16.519943 16.526750 16.524460 29.711626 34.687480 34.876219 57.406543 57.397747 57.406981 57.405396 57.397880 57.399048 57.385841 80.073984 105.858324 105.854193 105.847496 105.842108 495.283293 561.553944 561.977133 1.934936195320D+03 PT1173.100S 2017-06-12T04:29:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O O O N C C C C C C C H H H 0.093149 -0.039285 0.832456 -0.176003 -0.454484 -0.481475 -0.162453 -0.446322 0.348366 0.221811 -0.050253 -0.359277 -0.300931 -0.128575 0.129612 0.324183 0.284019 0.365461 0.00000 -18.82427 -18.80914 -14.11627 -10.10495 -10.03556 -10.03198 -10.02969 -10.01726 -9.98653 -9.98644 -9.23114 -9.18084 -7.93229 -7.05766 -7.04287 -7.04223 -7.00712 -6.99327 -6.99314 -5.95248 -5.95047 -5.94900 -1.08641 -1.02406 -1.00995 -0.93716 -0.93671 -0.87475 -0.82113 -0.77267 -0.74288 -0.73136 -0.68057 -0.65297 -0.62772 -0.61514 -0.56042 -0.53469 -0.50124 -0.48851 -0.48620 -0.46838 -0.46194 -0.44449 -0.43507 -0.42356 -0.41713 -0.40985 -0.37455 -0.37355 -0.36114 -0.32230 -0.31905 -0.30320 -0.29905 -0.29722 -0.29187 -0.28676 -0.28078 -0.27409 -0.26995 -0.25453 -0.20166 -0.12282 -0.10604 -0.08642 -0.06611 -0.05701 -0.03293 -0.02314 -0.00903 0.04110 0.04618 0.05766 0.09423 0.09628 0.12394 0.12663 0.16336 0.18215 0.20115 0.20932 0.23351 0.24230 0.24401 0.26651 0.27319 0.28211 0.30093 0.30922 0.31387 0.32388 0.33332 0.34273 0.34693 0.35589 0.36093 0.37222 0.39482 0.39956 0.42939 0.44915 0.45114 0.48140 0.49594 0.50967 0.51549 0.54141 0.55260 0.56660 0.57829 0.57985 0.59700 0.61661 0.63532 0.64311 0.67670 0.68478 0.68965 0.69290 0.71079 0.72763 0.74667 0.76011 0.76336 0.76762 0.78316 0.79008 0.80760 0.82175 0.83278 0.84064 0.89045 0.91954 0.93141 0.94773 0.95966 1.04950 1.08383 1.11816 1.12634 1.22039 1.30516 1.32734 1.36596 1.46679 1.58209 1.69260 5.00402 5.02049 5.04526 5.81817 5.86274 5.86537 5.87048 5.88958 5.91595 7.25002 8.52462 8.80814 22.18660 22.34613 22.45047 22.50943 22.57927 22.62692 22.70959 31.41811 41.34938 41.38382 41.46358 41.47580 191.48271 217.37578 217.71244 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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-0.00022 0.00098 0.00027 0.00035 0.00017 -0.00001 -0.00016 -0.00010 -0.00009 0.00009 0.00021 0.00004 0.00005 0.01639 -0.00156 0.03497 0.00976 0.00023 0.00787 -0.00691 -0.00484 0.00008 -0.00087 -0.00915 0.04793 0.02693 -0.00924 0.05358 -0.01484 0.08176 0.05214 0.01007 -0.00781 0.01829 -0.02030 0.06695 -0.03426 -0.09407 0.00464 0.04322 0.00531 -0.00052 -0.00941 -0.00214 -0.00209 -0.00605 0.00574 0.00189 -0.00296 0.00208 -0.00064 0.00081 0.00019 -0.00052 0.00893 -0.00804 0.01855 0.00547 0.00470 0.18575 0.19760 1.18282 -0.09865 1.54963 -0.11164 0.94260 0.29192 0.16976 -0.31039 0.40289 0.14862 0.00562 -0.20284 0.04272 0.63354 0.07487 -0.20541 0.00838 -0.26291 -0.32814 0.09305 -0.12705 -0.00773 -0.15375 -0.19979 0.04516 -0.24123 -0.00764 -0.07958 -0.02062 0.35916 -0.04459 0.07250 -0.05901 0.20926 -0.05679 0.18555 -0.07260 0.11184 -0.62210 0.23761 -0.00123 0.33766 0.42590 -0.23058 0.15492 0.22735 0.13088 -0.11973 0.17829 0.08519 0.28683 0.08829 -0.17551 -0.23462 1.55249 2.87627 0.48915 0.12279 -0.40010 0.23754 0.04703 0.10441 -0.68786 0.39392 0.27404 -0.11980 0.33521 0.22719 0.63464 -0.39740 -0.38644 -0.08748 0.03536 0.07828 0.82412 0.26386 -0.06309 -0.37372 -0.01072 0.01697 -0.01625 -0.01206 -0.00662 -0.02773 -0.00197 0.00954 0.00669 -0.03238 -0.01860 -0.06579 0.01685 0.06668 -0.03639 0.01897 0.01006 0.00445 -0.00384 0.04217 -0.00761 0.01238 -0.01044 -0.03163 -0.00626 -0.00379 -0.01467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74386 1.22397 0.97527 1.00924 1.10072 0.92337 1.79177 1.79246 1.80263 0.22769 0.22782 0.22732 0.78885 0.79597 0.92167 0.71170 0.73163 0.94786 0.74389 1.22396 0.97461 1.01297 1.09059 0.93801 1.80033 1.80131 1.78375 0.22876 0.22852 0.23093 0.87820 0.89276 0.65209 0.99337 1.00439 0.69921 0.74108 1.22731 0.97830 1.00537 1.15074 0.63056 1.79695 1.79604 1.79707 0.20921 0.20838 0.21044 0.69936 0.69721 0.68163 0.43844 0.28841 0.54480 1.13247 0.85914 0.96292 0.90849 0.96949 1.17350 1.25516 0.15040 0.34834 0.45964 1.13294 0.85878 0.99331 1.01355 1.10662 1.14952 0.97700 0.41142 0.43607 0.34931 1.13291 0.85880 0.99082 1.00896 1.23322 0.83077 1.17940 0.48236 0.27688 0.46274 1.13256 0.85911 0.98581 0.83454 1.04998 1.26567 1.05695 0.20349 0.39439 0.36660 1.15909 0.83117 0.82303 0.74218 0.97154 0.98679 1.17703 0.10870 0.20423 0.46431 1.17431 0.81405 0.76664 0.29272 0.83458 0.94274 0.82697 -0.09991 -0.07924 0.20160 1.17432 0.81397 0.76952 0.32544 0.84834 0.86676 0.86174 -0.09266 0.01447 0.19964 1.17440 0.81391 0.73917 0.62388 0.78184 0.90785 0.88502 -0.00568 -0.13787 0.26196 1.17431 0.81405 0.74928 0.57723 0.88665 0.97562 0.77501 -0.03585 0.20421 0.20043 1.17429 0.81413 0.74626 0.52343 0.87803 0.94984 0.81231 -0.00872 0.17753 0.22245 1.17442 0.81397 0.73934 0.70973 0.85788 0.86136 0.83092 -0.00209 -0.11699 0.22904 1.17450 0.81423 0.79353 0.16714 0.85656 0.80944 0.80270 0.06656 0.18653 0.15027 0.49633 0.17265 0.50578 0.21029 0.48041 0.15969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O O O N C C C C C C C H H H 0.056194 -0.177622 0.898700 -0.219542 -0.428531 -0.456878 -0.149087 -0.468066 0.325536 0.218468 -0.044470 -0.320937 -0.289571 -0.097598 0.178550 0.331020 0.283933 0.359901 0.00000 -1.70690486e+00 2.01090338e+00 -8.15250900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3385 5.1112 -0.2072 6.7075 -137.0588 -103.6778 -110.6811 -10.6412 0.1413 0.8195 -19.9196 13.4614 6.4581 -10.6412 0.1413 0.8195 -183.3733 11.0011 -38.3149 -89.1181 56.9489 -9.7841 -80.0640 -11.0007 -10.4255 -0.1111 -5440.9833 -1179.4363 -474.8915 -191.6962 -106.2755 -12.2947 3.5650 -136.0357 9.7208 -981.2514 -900.6956 -288.4791 12.3822 -44.6202 1.2073 0 -1941.2382092 3.733E-9 3.483E-4 -14.8097039,10.0082305,4.8014734,-7.9114719,0.1050235,0.6092619 C01 [X(C7H3Cl2N1O4S1)] -1.7069049 2.0109034 -0.0815251 @ 0.000262045 0.000234038 0.000059136 0.000103154 0.000080717 0.000287132 0.000022450 -0.000408859 -0.000925987 -0.000053920 -0.000161827 -0.000282926 -0.000584886 -0.000551912 0.000634542 0.000143367 0.001023724 0.000042536 0.000042194 -0.000025085 -0.000326292 0.000286915 0.000241966 -0.000289655 -0.000266803 0.000486542 0.000094443 0.000343403 -0.000442759 -0.000028065 0.000676924 -0.000455968 0.000026269 -0.000394659 0.000185628 0.000029718 0.000188372 -0.000099833 -0.000051489 -0.000583128 0.000000538 -0.000097410 -0.000253075 -0.000136429 0.000855521 0.000118170 -0.000024270 0.000027780 0.000057576 0.000055048 -0.000014569 -0.000108098 -0.000001258 -0.000040683 265.0501999999999 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,8,7,5,6,4,3;2/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,14.3;/rA:18ClCl0S3OO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000079853 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H3Cl2NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0501999999999 0 1 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,8,7,5,6,4,3;2/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,14.3;/rA:18ClCl0S3OO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28893.inp" -scrdir="/scratch/" chk=000079853-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001016 0.000349 0.005647 0.001866 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.571193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.7577200727 180 408 180 67 67 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0501999999999 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,8,7,5,6,4,3;2/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,14.3;/rA:18ClCl0S3OO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.781118 0.000000 3.398899 2.414395 0.000000 5.979169 6.444083 5.292260 0.000000 3.244946 3.297397 1.614323 6.460452 0.000000 4.967199 3.284753 1.619854 5.217971 2.807901 0.000000 7.577865 8.548340 7.560038 2.382012 8.623604 7.596327 0.000000 5.320144 6.911142 6.007698 2.285245 6.881977 6.506634 2.398024 0.000000 4.053425 5.613781 4.651674 2.316830 5.507470 5.293815 3.524534 1.399232 0.000000 4.591339 5.259774 4.077024 1.406870 5.184840 4.315369 3.489251 2.251493 1.422196 0.000000 2.820693 3.306249 1.889244 3.727524 2.918928 2.813822 5.839254 4.131803 2.764191 2.373407 0.000000 4.152666 4.188572 2.781722 2.510617 4.026052 2.931491 4.806409 3.585429 2.465261 1.390832 1.414875 0.000000 2.756868 5.019185 4.218993 3.644708 4.798739 5.255427 4.875849 2.566356 1.402634 2.463989 2.449780 2.899464 0.000000 1.800506 3.813568 2.906839 4.182141 3.435741 4.145318 5.891390 3.770758 2.404859 2.791099 1.411820 2.487865 1.415354 0.000000 6.370424 7.396374 6.383846 1.461920 7.426693 6.534773 1.230848 1.409774 2.323356 2.308086 4.627473 3.668770 3.703588 4.666088 0.000000 5.012538 4.342644 2.861438 2.854278 4.223515 2.384317 5.236158 4.438115 3.470667 2.189133 2.192475 1.093513 3.992814 3.475652 4.228265 0.000000 2.869432 5.681790 5.085077 4.512222 5.462678 6.250772 5.342806 2.944793 2.195563 3.468589 3.439314 3.991910 1.092558 2.178466 4.276661 5.085159 0.000000 5.674927 7.609098 6.814953 3.258511 7.582315 7.433420 2.737967 1.018499 2.170693 3.244219 4.925721 4.537681 2.971559 4.330293 2.125853 5.433156 2.976513 0.000000 C7H3Cl2NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0501999999999 AuxInfo=1/0/N:13,12,14,9,10,11,15,1,8,7,5,6,4,3;2/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,14.3;/rA:18ClCl0S3OO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;s3;s3;;;s8;s4s9;s3;s10s11;s9;s1s11s13;s4s7s8;s12;s13;s8;/rC:;;;;;;;;;;;;;;;;;; 0.7827210 0.2447335 0.2114283 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= 5886 NPrTT= 29241 LenC2= 4984 LenP2D= 15994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1940.62170643926 -1940.73699983835 -0.115293399092 -1940.02963728494 0.707362553414 -1940.45911838527 -0.429481100329 -1941.10918473731 -0.650066352039 -1941.05294998796 0.056234749352 -1941.04672873289 0.006221255066 -1941.23160552390 -0.184876791010 -1941.23423831451 -0.002632790605 -1941.23776791273 -0.003529598227 -1941.23811015149 -0.000342238755 -1941.23816570077 -0.000055549282 -1941.23817308919 -0.000007388422 -1941.23815016470 0.000022924497 -1941.23814879572 0.000001368980 -1941.23815040713 -0.000001611416 -1941.23814999626 0.000000410876 -1941.23815052176 -0.000000525507 -1941.23815055405 -0.000000032283 -1941.23815055661 -0.000000002568 -1941.23815055695 -0.000000000339 -1941.23815055701 -0.000000000057 -1941.23815055701 0.000000000001 -1941.23815056 23 1.934936558081e+03 -7.208048509947e+03 2.022116081236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 402653184 MDV= 269844756 LenX= 269844756 LenY= 269811915 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660757. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.33D-14 1.75D-09 XBig12= 9.05D+02 1.72D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.33D-14 1.75D-09 XBig12= 5.10D+02 3.47D+00. 54 vectors produced by pass 2 Test12= 1.33D-14 1.75D-09 XBig12= 5.22D+00 5.29D-01. 54 vectors produced by pass 3 Test12= 1.33D-14 1.75D-09 XBig12= 8.66D-03 1.16D-02. 54 vectors produced by pass 4 Test12= 1.33D-14 1.75D-09 XBig12= 5.66D-06 2.59D-04. 22 vectors produced by pass 5 Test12= 1.33D-14 1.75D-09 XBig12= 8.61D-10 3.25D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.75D-09 XBig12= 2.32D-13 9.69D-08. 3 vectors produced by pass 7 Test12= 1.33D-14 1.75D-09 XBig12= 4.47D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.743 6.429 134.869 1.965 3.629 92.555 499.720 53.603 366.083 9.025 20.201 301.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832S 2017-06-12T04:32:51.000+02:00 -100.75231 -100.70364 -88.34095 -18.87383 -18.82633 -18.82428 -18.80914 -14.11626 -10.10494 -10.03556 -10.03196 -10.02969 -10.01726 -9.98652 -9.98644 -9.23114 -9.18084 -7.93229 -7.05766 -7.04286 -7.04223 -7.00712 -6.99326 -6.99314 -5.95248 -5.95048 -5.94900 -1.08641 -1.02406 -1.00995 -0.93716 -0.93671 -0.87475 -0.82113 -0.77267 -0.74288 -0.73136 -0.68057 -0.65297 -0.62772 -0.61514 -0.56042 -0.53469 -0.50123 -0.48851 -0.48620 -0.46838 -0.46194 -0.44449 -0.43507 -0.42356 -0.41713 -0.40985 -0.37454 -0.37355 -0.36114 -0.32230 -0.31905 -0.30320 -0.29905 -0.29722 -0.29187 -0.28676 -0.28078 -0.27407 -0.26994 -0.25453 -0.20166 -0.12282 -0.10604 -0.08641 -0.06611 -0.05701 -0.03293 -0.02314 -0.00903 0.04110 0.04618 0.05767 0.09422 0.09627 0.12393 0.12664 0.16333 0.18213 0.20119 0.20933 0.23348 0.24226 0.24404 0.26650 0.27318 0.28212 0.30094 0.30922 0.31387 0.32385 0.33330 0.34275 0.34696 0.35588 0.36090 0.37224 0.39489 0.39956 0.42937 0.44915 0.45113 0.48140 0.49594 0.50969 0.51551 0.54138 0.55259 0.56656 0.57829 0.57984 0.59699 0.61660 0.63531 0.64309 0.67672 0.68476 0.68962 0.69290 0.71078 0.72764 0.74666 0.76012 0.76335 0.76761 0.78314 0.79007 0.80770 0.82174 0.83275 0.84065 0.89044 0.91954 0.93147 0.94774 0.95965 1.04952 1.08362 1.11825 1.12618 1.22039 1.30517 1.32732 1.36596 1.46677 1.58209 1.69261 5.00402 5.02048 5.04524 5.81818 5.86274 5.86537 5.87045 5.88959 5.91596 7.25001 8.52461 8.80814 22.18660 22.34614 22.45048 22.50943 22.57927 22.62692 22.70959 31.41812 41.34938 41.38382 41.46358 41.47581 191.48270 217.37579 217.71244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O O O N C C C C C C C H H H 0.056204 -0.177598 0.898588 -0.219576 -0.428517 -0.456866 -0.149115 -0.468088 0.323996 0.217828 -0.044275 -0.319060 -0.289600 -0.097519 0.178800 0.331042 0.283897 0.359859 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 Cl Cl S O O O O N C C C C C C C 0.056204 -0.177598 0.898588 -0.219576 -0.428517 -0.456866 -0.149115 -0.108229 0.323996 0.217828 -0.044275 0.011981 -0.005703 -0.097519 0.178800 0.00000 -1.69394167e+00 2.02267617e+00 5.86288228e-02 2.38742766e+02 6.42893118e+00 1.34868696e+02 1.96537299e+00 3.62943844e+00 9.25546264e+01 -4.8149 -3.4476 -0.0031 -0.0019 -0.0006 8.7682 36.9350 62.2841 95.1516 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 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 36.8388 62.2652 95.1509 109.3817 133.2004 169.1009 183.1658 201.8646 233.4009 240.0401 263.7761 290.9901 331.4274 370.1234 391.1176 420.1051 437.3458 453.5264 557.1690 594.4515 610.2105 631.9592 677.4536 684.0321 700.0960 731.5173 795.7775 823.4139 835.5435 863.5314 893.7486 902.6393 959.2560 1055.2278 1068.9595 1175.9813 1223.4593 1265.8795 1310.7246 1381.0159 1425.4199 1474.8379 1605.9634 1625.5268 1774.5117 3175.7286 3181.7767 3609.7272 21.9275 11.1427 11.0356 12.8396 15.7609 16.9327 19.6502 14.1281 10.7240 22.1672 11.9349 6.1067 16.6068 13.3852 14.3135 5.3194 10.4215 5.2573 5.8135 8.5170 1.1896 9.4194 9.2589 8.2126 8.8186 3.6073 10.3803 17.6703 6.8061 1.5745 1.4193 4.9071 19.7983 6.1577 2.1483 3.6192 1.5739 2.1442 2.5136 6.4530 2.9643 6.0576 8.9903 7.9689 11.2521 1.0936 1.0942 1.0813 0.0175 0.0255 0.0589 0.0905 0.1648 0.2853 0.3884 0.3392 0.3442 0.7525 0.4893 0.3047 1.0748 1.0804 1.2901 0.5531 1.1744 0.6371 1.0633 1.7732 0.2610 2.2164 2.5036 2.2640 2.5466 1.1373 3.8730 7.0588 2.7995 0.6917 0.6680 2.3556 10.7336 4.0398 1.4463 2.9489 1.3880 2.0244 2.5443 7.2512 3.5487 7.7632 13.6614 12.4061 20.8758 6.4983 6.5263 8.3010 0.8562 0.4515 3.7961 1.1213 1.7942 1.1788 0.5960 4.2075 1.5023 0.9401 1.8336 9.4206 0.6623 20.5092 61.0789 29.2939 34.1318 84.3377 12.4874 15.0273 106.1499 1.5678 0.4332 40.5640 28.6442 0.3866 110.5276 68.5952 4.0261 25.2725 35.5820 37.4886 39.2660 21.4949 36.5447 46.3095 53.5967 40.5841 107.3628 4.7586 42.5817 224.3242 23.4280 59.0931 910.7595 23.4757 1.2189 124.7031 17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 0.01 -0.09 0.26 0.41 0.28 -0.23 -0.06 -0.06 0.03 -0.09 0.01 -0.11 -0.28 -0.19 -0.25 -0.05 -0.08 0.29 -0.10 0.06 -0.32 -0.05 0.02 -0.07 -0.04 -0.01 0.04 -0.06 -0.01 0.01 -0.04 -0.06 0.15 -0.07 -0.04 0.08 -0.02 -0.03 0.14 -0.02 -0.06 0.18 -0.08 0.03 -0.19 -0.09 -0.04 0.05 0.00 -0.03 0.17 -0.04 0.03 -0.10 0.08 -0.09 0.09 -0.24 0.28 0.00 0.01 -0.04 -0.05 -0.02 0.01 -0.21 0.08 -0.14 -0.07 0.06 -0.06 0.10 0.03 0.03 0.16 0.06 -0.01 0.22 0.04 -0.02 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