Gaussian 09 GINC-KIMIK2029 CBGUSER 000158262 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 412.84486999999984 0 1 AuxInfo=1/0/N:10,11,15,16,9,7,17,6,13,8,14,12,4,2,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s2s6;s6;s7;s7;s3s8;s4s9;s5s12s13;s10;s11;s1s15s16;s9;s10;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15137.inp" -scrdir="/scratch/" chk=000158262.chk nprocshared=4 mem=7GB #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 000158262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 17 8 12 13 14 7 8 9 10 11 12 13 18 15 19 16 20 14 14 17 21 17 22 2.0777 1.742 1.7425 1.7309 1.7409 1.4465 1.3979 1.3974 1.3948 1.3949 1.3949 1.3949 1.089 1.3948 1.0876 1.3949 1.0876 1.395 1.3949 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 10 2 2 6 6 6 13 7 7 15 7 7 16 3 3 8 4 4 9 5 5 12 10 10 17 11 11 17 1 1 15 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 15 19 19 16 20 20 8 14 14 9 14 14 12 13 13 17 21 21 17 22 22 15 16 16 122.4839 117.9194 119.5967 120.0248 119.9742 120.001 119.0227 120.7761 120.2012 120.2103 119.9505 119.8392 119.9968 120.9306 119.0726 120.0063 120.93 119.0637 119.9414 120.0646 119.9939 117.286 122.7138 120.0001 120.5318 119.4704 119.9978 120.0057 118.8044 121.1899 119.9906 118.8088 121.2006 120.0113 119.9892 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 2 2 6 6 6 6 18 18 7 7 19 19 7 7 20 20 3 3 8 8 4 4 9 9 10 10 21 21 11 11 22 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 11 10 11 2 12 2 12 13 18 13 18 15 19 15 19 16 20 16 20 3 14 3 14 4 14 4 14 17 21 17 21 17 22 17 22 5 13 5 13 5 12 5 12 1 16 1 16 1 15 1 15 -89.9837 90.018 89.9937 -90.0047 0.0089 179.9675 -179.9681 -0.0095 -179.978 0.0133 0.0 179.9913 -179.9983 0.0259 0.0 -179.9758 -179.9969 -0.0241 0.0048 179.9775 0.0167 179.9674 -179.9411 0.0095 179.9462 0.0095 -0.0451 -179.9818 -0.0048 -179.9883 179.9715 -0.012 -0.0048 179.9898 -179.9781 0.0166 -0.143 179.9506 179.9064 0.0 0.15 -179.9426 -179.9168 -0.0095 -179.9944 0.0048 -0.0113 179.9879 179.9992 0.0 0.0047 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 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= 8128 NPrTT= 38856 LenC2= 6929 LenP2D= 21700. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.06D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01474 0.01917 0.01943 0.02124 0.02136 0.02140 0.02149 0.02149 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02159 0.14558 0.15774 0.16000 0.16000 0.16000 0.16007 0.19794 0.22000 0.23136 0.23659 0.24674 0.24993 0.25000 0.25000 0.25000 0.25000 0.25000 0.25021 0.25324 0.27374 0.31257 0.31503 0.32094 0.34951 0.35097 0.35114 0.35155 0.35331 0.39285 0.42217 0.42485 0.42579 0.42670 0.46104 0.46322 0.46374 0.46470 0.46471 0.46480 0.47039 0.50836 RFO step: Lambda=-3.47953057D-05 EMin= 1.47429071D-02 1 2 3 0.00236650 0.00000583 0.00000000 0.00000394 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4.06382 3.40537 3.39678 3.40170 3.39594 2.83648 2.68153 2.67304 2.67899 2.67901 2.67857 2.66072 2.06662 2.67032 2.07036 2.67032 2.07036 2.67999 2.67258 2.66979 2.06790 2.66980 2.06790 2.13732 2.08149 2.06438 2.10406 2.10394 2.07496 2.08034 2.09229 2.11056 2.11499 2.08245 2.08574 2.10901 2.09465 2.07953 2.10902 2.09464 2.07953 2.09780 2.08999 2.09539 2.06862 2.11234 2.10222 2.10144 2.10292 2.07883 2.08353 2.09180 2.10786 2.08352 2.09179 2.10788 2.08845 2.08841 2.10633 -1.58215 1.58239 1.55947 -1.55917 0.00002 -3.14141 3.14159 0.00016 3.14144 -0.00009 -0.00013 3.14152 -3.12037 0.02385 -0.00135 -3.14032 3.12036 -0.02385 0.00134 3.14032 0.00013 -3.14138 3.14157 0.00005 -3.14158 -0.00011 -0.00005 3.14142 -0.00024 -3.14067 3.13874 -0.00168 0.00027 3.14067 -3.13873 0.00167 -0.00010 3.14138 3.14141 -0.00029 0.00008 -3.14139 -3.14138 0.00032 -3.14083 0.00190 -0.00041 -3.14088 3.14082 -0.00191 0.00042 3.14089 0.00035 0.00164 0.00088 0.00218 0.00038 -0.00065 -0.00091 0.00007 -0.00074 -0.00074 -0.00101 -0.00109 -0.00021 0.00001 -0.00016 0.00001 -0.00016 -0.00075 -0.00107 -0.00064 -0.00038 -0.00064 -0.00038 -0.00002 0.00031 -0.00029 -0.00025 -0.00024 0.00049 -0.00053 -0.00008 0.00060 -0.00067 0.00031 0.00036 -0.00019 -0.00011 0.00029 -0.00019 -0.00011 0.00029 0.00026 -0.00005 -0.00022 -0.00038 -0.00056 0.00094 0.00011 0.00026 -0.00037 -0.00036 0.00038 -0.00002 -0.00036 0.00038 -0.00002 -0.00031 -0.00030 0.00061 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 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00129 0.00737 0.00631 0.00833 0.00572 0.00158 -0.00050 -0.00020 0.00022 0.00021 -0.00161 -0.00191 0.00059 -0.00080 0.00064 -0.00081 0.00063 -0.00102 -0.00070 -0.00049 0.00016 -0.00049 0.00016 -0.00086 0.00170 -0.00084 -0.00081 -0.00074 0.00150 0.00041 -0.00200 0.00160 -0.00132 0.00068 0.00065 -0.00029 -0.00013 0.00041 -0.00029 -0.00013 0.00042 0.00046 0.00007 -0.00052 0.00038 -0.00277 0.00239 -0.00065 0.00195 -0.00130 -0.00262 0.00212 0.00050 -0.00260 0.00212 0.00048 -0.00216 -0.00214 0.00430 -0.00184 0.00178 -0.00177 0.00185 -0.00001 0.00010 -0.00008 0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00339 0.00399 -0.00018 0.00042 -0.00341 -0.00400 0.00017 -0.00042 -0.00004 0.00008 -0.00014 -0.00002 0.00014 -0.00002 0.00012 -0.00004 0.00008 0.00018 -0.00052 -0.00042 -0.00005 -0.00018 0.00054 0.00040 0.00037 0.00012 0.00026 0.00000 -0.00040 -0.00015 -0.00023 0.00002 -0.00001 0.00005 -0.00011 -0.00005 0.00000 -0.00006 0.00013 0.00007 0.00355 0.00144 -0.00081 0.00269 -0.00236 -0.00250 -0.00166 0.00079 -0.00181 -0.00182 -0.00100 -0.00102 -0.00120 0.00108 -0.00100 0.00109 -0.00100 -0.00083 -0.00203 -0.00097 -0.00137 -0.00098 -0.00138 0.00045 0.00019 -0.00064 -0.00050 -0.00050 0.00103 -0.00304 0.00115 0.00189 -0.00214 0.00085 0.00129 -0.00058 -0.00117 0.00175 -0.00059 -0.00117 0.00175 0.00110 -0.00024 -0.00086 -0.00208 -0.00082 0.00289 0.00122 -0.00009 -0.00113 0.00022 0.00095 -0.00117 0.00022 0.00096 -0.00117 0.00014 0.00015 -0.00029 0.00068 -0.00058 0.00067 -0.00059 0.00009 -0.00025 0.00010 -0.00024 0.00018 0.00007 0.00017 0.00006 -0.00135 0.00014 -0.00013 0.00136 0.00138 -0.00014 0.00016 -0.00136 -0.00013 -0.00036 0.00021 -0.00003 -0.00015 0.00016 -0.00004 0.00027 0.00094 0.00008 -0.00054 -0.00140 -0.00101 -0.00009 0.00051 0.00143 -0.00023 0.00013 0.00000 0.00036 0.00025 -0.00011 -0.00007 -0.00043 -0.00180 -0.00181 -0.00093 -0.00094 0.00184 0.00184 0.00091 0.00091 0.00484 0.00880 0.00550 0.01102 0.00336 -0.00092 -0.00216 0.00060 -0.00159 -0.00161 -0.00262 -0.00294 -0.00061 0.00028 -0.00036 0.00027 -0.00036 -0.00186 -0.00273 -0.00146 -0.00122 -0.00148 -0.00121 -0.00041 0.00189 -0.00148 -0.00132 -0.00125 0.00252 -0.00263 -0.00085 0.00349 -0.00347 0.00152 0.00194 -0.00087 -0.00130 0.00217 -0.00088 -0.00130 0.00217 0.00156 -0.00018 -0.00139 -0.00170 -0.00359 0.00528 0.00057 0.00186 -0.00243 -0.00240 0.00307 -0.00067 -0.00238 0.00308 -0.00070 -0.00202 -0.00199 0.00401 -0.00115 0.00119 -0.00109 0.00126 0.00008 -0.00015 0.00002 -0.00022 0.00011 0.00002 0.00017 0.00009 0.00205 0.00413 -0.00031 0.00177 -0.00203 -0.00414 0.00033 -0.00178 -0.00017 -0.00029 0.00007 -0.00005 -0.00001 0.00014 0.00008 0.00023 0.00102 0.00026 -0.00106 -0.00182 -0.00106 -0.00027 0.00105 0.00184 0.00014 0.00025 0.00026 0.00036 -0.00015 -0.00026 -0.00030 -0.00041 -0.00181 -0.00176 -0.00104 -0.00099 0.00183 0.00178 0.00104 0.00098 4.06866 3.41417 3.40228 3.41272 3.39931 2.83556 2.67937 2.67364 2.67739 2.67740 2.67595 2.65778 2.06601 2.67060 2.06999 2.67059 2.06999 2.67814 2.66986 2.66832 2.06669 2.66833 2.06669 2.13692 2.08338 2.06289 2.10274 2.10269 2.07748 2.07770 2.09144 2.11404 2.11153 2.08397 2.08769 2.10814 2.09334 2.08169 2.10814 2.09334 2.08170 2.09937 2.08981 2.09401 2.06693 2.10875 2.10751 2.10201 2.10478 2.07639 2.08113 2.09487 2.10719 2.08114 2.09487 2.10718 2.08643 2.08641 2.11034 -1.58331 1.58359 1.55838 -1.55791 0.00010 -3.14156 -3.14158 -0.00006 3.14155 -0.00007 0.00004 -3.14157 -3.11832 0.02799 -0.00166 -3.13854 3.11833 -0.02799 0.00167 3.13854 -0.00003 3.14152 -3.14155 0.00000 -3.14159 0.00003 0.00003 -3.14154 0.00077 -3.14041 3.13768 -0.00350 -0.00079 3.14040 -3.13768 0.00351 0.00004 -3.14156 -3.14152 0.00007 -0.00006 3.14153 3.14150 -0.00009 3.14054 0.00014 -0.00146 3.14132 -3.14054 -0.00013 0.00146 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002182 0.000434 0.008046 0.002367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.648649e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 17 8 12 13 14 7 8 9 10 11 12 13 18 15 19 16 20 14 14 17 21 17 22 2.1505 1.802 1.7975 1.8001 1.7971 1.501 1.419 1.4145 1.4177 1.4177 1.4174 1.408 1.0936 1.4131 1.0956 1.4131 1.0956 1.4182 1.4143 1.4128 1.0943 1.4128 1.0943 -DE/DX = 0.0004|-DE/DX = 0.0016|-DE/DX = 0.0009|-DE/DX = 0.0022|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004 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 8 6 6 10 2 2 6 6 6 13 7 7 15 7 7 16 3 3 8 4 4 9 5 5 12 10 10 17 11 11 17 1 1 15 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 15 19 19 16 20 20 8 14 14 9 14 14 12 13 13 17 21 21 17 22 22 15 16 16 122.4596 119.2603 118.2801 120.5538 120.5472 118.8862 119.1945 119.8796 120.9259 121.1802 119.3155 119.5043 120.8374 120.0144 119.148 120.8378 120.0139 119.1481 120.1954 119.7474 120.0573 118.5233 121.0281 120.4486 120.4039 120.4882 119.1079 119.3777 119.851 120.7712 119.3769 119.8506 120.7725 119.6592 119.6568 120.6839 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 2 2 6 6 6 6 18 18 7 7 19 19 7 7 20 20 3 3 8 8 4 4 9 9 10 10 21 21 11 11 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 10 11 10 11 2 12 2 12 13 18 13 18 15 19 15 19 16 20 16 20 3 14 3 14 4 14 4 14 17 21 17 21 17 22 17 22 5 13 5 13 5 12 5 12 1 16 1 16 1 15 1 -90.6506 90.6645 89.3509 -89.334 0.0013 -179.9895 -180.0002 0.009 179.9912 -0.0053 -0.0074 -180.0039 -178.7839 1.3667 -0.0774 -179.9268 178.7832 -1.3665 0.0766 179.9269 0.0077 180.0124 -180.0016 0.0031 -179.9994 -0.0065 -0.0029 -180.01 -0.014 -179.9471 179.8367 -0.0964 0.0156 179.9473 -179.836 0.0958 -0.0057 -180.0122 -180.0103 -0.0169 0.0048 180.0114 180.012 0.0186 180.0438 0.1086 -0.0238 180.0411 -180.0445 -0.1094 0.0243 -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|-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 0 412.84486999999984 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4.099694 1.800103 2.794371 2.458765 3.820793 2.816131 1.407991 4.664911 4.664616 2.441886 0.000000 9.339278 4.115541 2.787826 2.804473 1.797056 2.857045 4.357590 2.456434 2.449657 5.222707 5.222353 1.418192 1.414270 0.000000 3.102803 4.691588 7.390794 7.238561 8.377565 3.836402 2.461763 4.728905 4.652588 1.413073 2.826981 6.061038 5.993068 6.605549 0.000000 3.102774 4.691760 7.390740 7.238267 8.377146 3.836358 2.461779 4.728926 4.652430 2.826996 1.413070 6.060931 5.992834 6.605267 2.455421 0.000000 2.150483 5.099829 7.944566 7.775042 8.985710 4.333704 2.832867 5.245792 5.162059 2.439560 2.439555 6.623531 6.548481 7.189214 1.412790 1.412799 0.000000 6.923904 4.955205 5.708878 2.875971 4.961179 2.170628 2.707118 3.424954 1.093609 3.408255 3.408032 3.911380 2.166813 3.436038 4.487599 4.487422 4.931530 0.000000 5.270646 3.874949 5.922849 5.841908 6.700196 2.750434 2.182638 3.485359 3.447998 1.095587 3.438197 4.582134 4.546663 5.034375 2.169145 3.922544 3.428630 3.560269 0.000000 5.270614 3.875282 5.922703 5.841261 6.699253 2.750301 2.182646 3.485382 3.447612 3.438192 1.095587 4.581857 4.546107 5.033704 3.922528 2.169143 3.428629 3.559875 4.350010 0.000000 3.175563 5.424252 8.093783 7.933426 9.092131 4.709357 3.449533 5.537863 5.461671 2.175680 3.921247 6.824335 6.754210 7.360490 1.094288 3.449706 2.185256 5.261951 2.491389 5.016807 0.000000 3.175532 5.424501 8.093679 7.932940 9.091430 4.709281 3.449544 5.537881 5.461423 3.921262 2.175671 6.824149 6.753830 7.360027 3.449713 1.094287 2.185277 5.261677 5.016821 2.491379 4.358940 0.000000 0.5204254 0.0723561 0.0650123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 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 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= 8128 NPrTT= 38856 LenC2= 6882 LenP2D= 21436. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.73D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 203 203 203 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2310.71608876336 -2310.72051738416 -0.004428620807 -2310.85975839694 -0.139241012781 -2310.86239764434 -0.002639247391 -2310.94097707411 -0.078579429776 -2310.94410846124 -0.003131387128 -2310.94462833717 -0.000519875928 -2310.94469772903 -0.000069391864 -2310.94470430072 -0.000006571691 -2310.94470457475 -0.000000274028 -2310.94470462647 -0.000000051723 -2310.94470463108 -0.000000004602 -2310.94470463152 -0.000000000446 -2310.94470463154 -0.000000000021 -2310.94470463154 0.000000000001 -2310.94470463 15 2.296637191808e+03 -8.565605391793e+03 2.405765550771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783558. IVT= 157257 IEndB= 157257 NGot= 939524096 MDV= 679640604 LenX= 679640604 LenY= 679594794 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.74079326e-01 -3.45294620e-01 -1.44112905e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.023578323 -0.000169596 -0.000012593 0.013831177 0.026786559 0.000004902 -0.015374133 0.023460455 0.000012564 -0.018589629 -0.031048026 0.000005501 -0.029610680 -0.000274370 -0.000021859 -0.013347634 -0.007066755 -0.000040473 0.008198275 0.003388772 0.000119883 -0.003285079 -0.012071532 -0.000039293 -0.000436775 -0.003383756 0.000007444 0.001491109 -0.000490239 -0.008515072 0.001590939 -0.000487638 0.008506852 0.004417815 -0.002941033 -0.000037034 0.017185534 0.011445016 -0.000059320 0.002826616 -0.005254927 0.000112251 0.004850638 -0.000375412 -0.013873858 0.004678833 -0.000396328 0.013819581 -0.004484201 0.000249284 -0.000004650 0.001725498 -0.001864540 -0.000005059 -0.003637888 0.000311432 -0.003626052 -0.003646631 0.000310440 0.003617485 0.004011929 -0.000065420 -0.003476307 0.004025965 -0.000062387 0.003505108 0.031048026 0.009628404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2310.96001917420 -2310.96023720472 -0.000218030523 -2310.96017140090 0.000065803816 -2310.96027031958 -0.000098918674 -2310.96027243191 -0.000002112336 -2310.96027286803 -0.000000436114 -2310.96027288300 -0.000000014971 -2310.96027288901 -0.000000006016 -2310.96027288983 -0.000000000822 -2310.96027288987 -0.000000000037 -2310.96027288987 0.000000000001 -2310.96027289 11 2.295457347681e+03 -8.494098365847e+03 2.370701256752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783558. IVT= 157257 IEndB= 157257 NGot= 939524096 MDV= 679640604 LenX= 679640604 LenY= 679594794 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= 22791 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.733821 -100.733596 -100.731606 -100.730556 -10.011060 -10.010466 -10.005221 -10.004549 -9.972178 -9.967181 -9.953699 -9.948960 -9.937062 -9.937043 -9.936082 -9.936071 -9.212660 -9.212480 -9.210600 -9.209481 -7.039169 -7.038997 -7.036855 -7.035733 -7.024567 -7.024403 -7.023609 -7.023405 -7.022498 -7.021807 -7.021543 -7.020546 -0.876025 -0.834168 -0.821223 -0.806700 -0.790385 -0.776315 -0.733323 -0.705226 -0.694451 -0.682913 -0.643133 -0.591070 -0.577564 -0.577497 -0.546852 -0.497708 -0.489317 -0.466592 -0.441254 -0.436349 -0.428593 -0.422020 -0.408866 -0.408787 -0.401930 -0.379417 -0.375078 -0.355354 -0.352389 -0.339080 -0.327637 -0.323804 -0.309831 -0.306772 -0.303561 -0.292172 -0.289160 -0.279076 -0.270224 -0.254406 -0.248484 -0.245884 -0.239536 -0.225859 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5.881518 5.881972 5.893222 5.903023 5.918804 5.980107 8.651360 8.810542 8.887203 8.940942 12.872142 22.201765 22.372492 22.496227 22.519957 22.536856 22.567485 22.617271 22.633972 22.642020 22.655418 22.750001 22.758266 217.538987 217.717422 217.805953 217.857384 137.016830 137.016811 137.016822 137.016803 15.955454 15.955448 15.955053 15.955568 15.957900 15.953765 15.953556 15.954479 15.954119 15.956076 15.954442 15.955300 21.398378 21.398302 21.398142 21.398293 20.478356 20.478292 20.478430 20.478566 20.498005 20.497926 20.498700 20.498672 20.497799 20.498208 20.497645 20.498445 1.884182 2.372074 2.117491 1.991454 3.006951 2.402155 1.806321 1.615153 1.907182 2.216689 1.057566 1.697913 1.456153 1.887636 1.556483 1.426485 1.447879 1.673148 1.302508 2.004771 1.440839 2.082627 1.759377 1.178744 1.189506 1.861677 1.647360 1.053482 1.643753 1.440176 1.750434 1.301688 2.249153 2.345453 2.249387 2.066964 2.401471 1.615920 2.107197 1.176148 1.633513 0.812170 1.970669 0.900190 2.735283 1.610456 1.763447 1.254677 1.510741 1.458318 2.817155 3.137347 2.800599 0.277617 0.320928 0.352307 1.980527 1.605643 1.156028 1.108175 1.384800 1.293991 1.175263 1.670668 1.114517 1.130049 0.900264 1.296280 1.464417 1.429596 1.228701 1.832637 1.278032 1.520314 1.245027 1.404867 1.390491 1.980709 1.392430 2.012635 1.641092 2.211717 1.819239 2.062228 1.552333 2.425811 1.707445 2.179131 1.864331 1.517330 1.758986 1.727604 2.303697 1.773124 2.178259 2.099843 2.144936 1.566487 2.067738 2.406587 1.858577 2.434144 2.335033 3.134986 2.658647 1.764707 2.934336 3.056226 2.180119 2.457586 3.169634 2.932750 3.106327 2.914929 3.077289 2.936603 2.783140 2.732835 3.022876 3.100960 2.703639 1.464611 2.486136 2.958766 2.651380 2.801896 2.109867 3.052576 2.870363 3.187034 2.964272 3.038343 2.914835 2.811933 2.940258 2.996149 2.330672 2.839522 3.252153 3.829687 2.481756 3.330304 3.531913 2.767117 3.735346 2.686971 3.426792 2.947597 16.523093 16.519078 16.516269 16.555558 16.542071 16.513088 16.512495 16.577773 16.567432 16.591124 16.528872 16.499997 34.792135 34.875919 34.924020 34.932123 2.836142 57.396560 57.402112 57.403701 57.402525 57.407750 57.398210 57.400285 57.396488 57.386796 57.395141 57.378916 57.388103 561.766522 561.960933 562.057887 562.114362 2.295457347681D+03 PT680.900S Sat Sep 2 03:55:22 2017 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 I Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.135489 0.064649 0.067859 0.045128 0.075304 0.517555 0.285516 -0.421300 -0.404288 -0.354654 -0.354452 -0.043670 -0.133399 -0.115495 -0.139377 -0.139465 -0.400488 0.287949 0.257889 0.257864 0.255660 0.255729 0.00000 -10.01047 -10.00522 -10.00455 -9.97218 -9.96718 -9.95370 -9.94896 -9.93706 -9.93704 -9.93608 -9.93607 -9.21266 -9.21248 -9.21060 -9.20948 -7.03917 -7.03900 -7.03686 -7.03573 -7.02457 -7.02440 -7.02361 -7.02341 -7.02250 -7.02181 -7.02154 -7.02055 -0.87602 -0.83417 -0.82122 -0.80670 -0.79039 -0.77632 -0.73332 -0.70523 -0.69445 -0.68291 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 I 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03627 0.95855 0.69987 1.05926 1.07233 0.28612 0.85463 0.84285 0.00866 0.02870 0.03656 0.74385 1.22399 0.97508 1.00939 1.09616 0.92241 1.79876 1.78614 1.80225 0.22726 0.22843 0.22747 0.87698 0.71409 0.91547 0.83730 0.62627 0.95381 0.74385 1.22398 0.97510 1.00945 1.09806 0.91743 1.79768 1.78698 1.80240 0.22737 0.22839 0.22756 0.86316 0.72477 0.91654 0.81617 0.63700 0.95738 0.74385 1.22400 0.97492 1.00973 1.09494 0.92237 1.79978 1.78497 1.80251 0.22719 0.22861 0.22763 0.88963 0.69858 0.91713 0.87011 0.60618 0.96436 0.74385 1.22399 0.97507 1.00951 1.09816 0.91467 1.78031 1.80430 1.80243 0.22903 0.22671 0.22755 0.63861 0.94912 0.91694 0.52026 0.92669 0.95713 1.17435 0.81384 0.75280 0.41645 0.91498 0.89800 0.78758 -0.14121 -0.29771 0.23229 1.17434 0.81392 0.74970 0.45363 0.88599 0.79279 0.92287 -0.14367 0.24132 -0.16734 1.17443 0.81382 0.73391 0.74947 0.88702 0.81426 0.84855 0.02832 0.04655 0.25462 1.17437 0.81396 0.75239 0.53840 0.90031 0.94247 0.77795 0.07228 0.19294 0.22312 1.17441 0.81400 0.75555 0.54682 0.91413 0.75735 0.93310 0.05485 0.23555 0.15640 1.17441 0.81400 0.75555 0.54682 0.91414 0.75735 0.93309 0.05488 0.23555 0.15634 1.17440 0.81391 0.73464 0.67358 0.88471 0.81705 0.85585 -0.08683 -0.08365 0.24176 1.17443 0.81393 0.74072 0.66059 0.91410 0.79712 0.84336 -0.00222 -0.10042 0.24528 1.17440 0.81393 0.73264 0.71297 0.78098 0.92022 0.85792 -0.03843 -0.09206 0.23880 1.17441 0.81409 0.75782 0.51655 0.91495 0.76257 0.93082 -0.04198 0.21884 0.09995 1.17441 0.81409 0.75782 0.51655 0.91494 0.76257 0.93082 -0.04203 0.21884 0.10000 1.17456 0.81402 0.74744 0.68071 0.77543 0.80128 0.93854 0.07259 0.28152 0.07000 0.50801 0.20694 0.51324 0.23434 0.51324 0.23435 0.51269 0.23367 0.51269 0.23367 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 I Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.116191 0.034877 0.046720 0.013525 0.055679 0.448632 0.276445 -0.350947 -0.388186 -0.342158 -0.342135 -0.025419 -0.086901 -0.101362 -0.148004 -0.148010 -0.356107 0.285053 0.252413 0.252409 0.253640 0.253644 0.00000 4.33346436e-01 -3.73635337e-01 -9.48184988e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1015 -0.9497 -0.0002 1.4543 -148.7426 -144.0760 -132.8276 -0.9713 -0.0008 -0.0019 -6.8605 -2.1939 9.0545 -0.9713 -0.0008 -0.0019 -19.0900 -28.2598 -0.0262 -18.5352 -3.1589 -0.0090 6.9213 -9.4631 -0.0085 -0.0061 -10551.2932 -2044.5790 -379.8151 -4.4073 -0.0266 20.0632 -0.0165 -0.0334 -0.0462 -2207.1376 -1831.9173 -433.5534 -0.0339 -0.0099 2.3593 0 -2310.9602729 9.475E-9 9.182E-4 -5.1006468,-1.6311288,6.7317756,-0.7221661,-0.0005825,-0.0014477 C01 [X(C12H5Cl4I1)] 0.4333464 -0.3736353 -0.0000948 @ 0.000350597 -0.000036048 -0.000000994 0.000890027 0.001380964 -0.000003431 -0.000543073 0.000704940 0.000001181 -0.001020760 -0.001928178 0.000000700 -0.000379685 0.000032624 -0.000001855 0.000510721 0.001016859 -0.000008200 0.000623656 0.000189861 0.000009451 -0.001830409 -0.002888839 0.000007818 -0.000874485 -0.001242641 0.000000185 -0.000565329 -0.000120439 0.000340124 -0.000566098 -0.000123049 -0.000346543 0.001288564 -0.000949649 0.000008514 0.002164147 0.004183971 0.000013325 0.000538844 -0.000646889 -0.000018858 0.000758413 0.000052909 -0.000205934 0.000755609 0.000055283 0.000199996 -0.001802765 -0.000006137 0.000006808 -0.000093370 0.000191550 -0.000001493 -0.000086376 0.000063409 0.000238086 -0.000086345 0.000063649 -0.000237848 -0.000016715 0.000002988 0.000424257 -0.000015167 0.000002863 -0.000425287 412.84486999999984 AuxInfo=1/0/N:10,11,15,16,9,7,17,6,13,8,14,12,4,2,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s2s6;s6;s7;s7;s3s8;s4s9;s5s12s13;s10;s11;s1s15s16;s9;s10;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000158262 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl4I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.84486999999984 0 1 AuxInfo=1/0/N:10,11,15,16,9,7,17,6,13,8,14,12,4,2,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s2s6;s6;s7;s7;s3s8;s4s9;s5s12s13;s10;s11;s1s15s16;s9;s10;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19199.inp" -scrdir="/scratch/" chk=000158262-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.004183 0.000919 0.011451 0.003852 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.346531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.9795728708 213 471 213 76 76 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 0 412.84486999999984 AuxInfo=1/0/N:10,11,15,16,9,7,17,6,13,8,14,12,4,2,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s2s6;s6;s7;s7;s3s8;s4s9;s5s12s13;s10;s11;s1s15s16;s9;s10;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.005582 0.000000 10.000825 3.219240 0.000000 9.797283 6.417680 5.583252 0.000000 11.135508 5.576875 3.219563 3.253908 0.000000 6.484163 2.784874 4.121267 4.097989 4.654098 0.000000 4.983350 3.118700 5.349350 5.269382 6.154541 1.500998 0.000000 7.358496 1.802044 2.793384 4.615727 4.115512 1.419004 2.559853 0.000000 7.265667 4.093371 4.615288 2.764665 4.107268 1.414511 2.515823 2.432357 0.000000 4.434002 3.720356 6.112801 6.003888 6.982473 2.534990 1.417657 3.443387 3.385988 0.000000 4.433974 3.720557 6.112730 6.003543 6.981974 2.534919 1.417673 3.443409 3.385776 2.441574 0.000000 8.751607 2.793111 1.797497 4.114685 2.796481 2.467809 3.857845 1.417436 2.817793 4.714741 4.714599 0.000000 8.664495 4.618175 4.099694 1.800103 2.794371 2.458765 3.820793 2.816131 1.407991 4.664910 4.664616 2.441886 0.000000 9.339278 4.115541 2.787825 2.804473 1.797056 2.857046 4.357591 2.456434 2.449658 5.222707 5.222353 1.418192 1.414271 0.000000 3.102803 4.691587 7.390793 7.238561 8.377565 3.836402 2.461763 4.728905 4.652587 1.413074 2.826981 6.061038 5.993067 6.605549 0.000000 3.102773 4.691760 7.390740 7.238267 8.377146 3.836358 2.461778 4.728927 4.652430 2.826996 1.413070 6.060931 5.992834 6.605267 2.455420 0.000000 2.150483 5.099829 7.944565 7.775042 8.985710 4.333703 2.832867 5.245792 5.162059 2.439560 2.439555 6.623531 6.548481 7.189214 1.412790 1.412799 0.000000 6.923903 4.955204 5.708877 2.875971 4.961179 2.170628 2.707118 3.424954 1.093609 3.408255 3.408032 3.911380 2.166812 3.436038 4.487598 4.487423 4.931529 0.000000 5.270646 3.874949 5.922849 5.841908 6.700196 2.750434 2.182638 3.485360 3.447998 1.095587 3.438198 4.582134 4.546663 5.034376 2.169145 3.922544 3.428629 3.560269 0.000000 5.270614 3.875282 5.922703 5.841261 6.699252 2.750301 2.182646 3.485382 3.447611 3.438191 1.095586 4.581856 4.546106 5.033703 3.922528 2.169143 3.428629 3.559874 4.350010 0.000000 3.175562 5.424252 8.093783 7.933426 9.092131 4.709357 3.449532 5.537864 5.461671 2.175681 3.921248 6.824335 6.754210 7.360491 1.094288 3.449706 2.185256 5.261951 2.491389 5.016807 0.000000 3.175531 5.424501 8.093679 7.932939 9.091430 4.709281 3.449544 5.537882 5.461422 3.921262 2.175671 6.824149 6.753829 7.360027 3.449712 1.094287 2.185277 5.261677 5.016822 2.491380 4.358939 0.000000 C12H5Cl4I 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 0 412.84486999999984 AuxInfo=1/0/N:10,11,15,16,9,7,17,6,13,8,14,12,4,2,5,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s2s6;s6;s7;s7;s3s8;s4s9;s5s12s13;s10;s11;s1s15s16;s9;s10;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5204255 0.0723561 0.0650123 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= 8128 NPrTT= 38856 LenC2= 6882 LenP2D= 21436. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.73D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 203 203 203 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2310.76404391183 -2310.76291391389 0.001129997947 -2310.87037158618 -0.107457672292 -2310.66280510106 0.207566485118 -2310.94037337080 -0.277568269741 -2310.95808144106 -0.017708070258 -2310.96008037835 -0.001998937293 -2310.96024536003 -0.000164981678 -2310.96026884586 -0.000023485830 -2310.96026972622 -0.000000880355 -2310.96026996444 -0.000000238220 -2310.96026997560 -0.000000011163 -2310.96026998033 -0.000000004726 -2310.96026998047 -0.000000000147 -2310.96026998049 -0.000000000020 -2310.96026998 15 2.295457347738e+03 -8.494098512985e+03 2.370701322396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264784324. IVT= 158023 IEndB= 158023 NGot= 2818572288 MDV= 2558688030 LenX= 2558688030 LenY= 2558642220 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= 22791 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= 2818571851 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264633378. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.51D-14 1.45D-09 XBig12= 5.63D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.51D-14 1.45D-09 XBig12= 7.20D+01 1.63D+00. 66 vectors produced by pass 2 Test12= 1.51D-14 1.45D-09 XBig12= 8.49D-01 2.48D-01. 66 vectors produced by pass 3 Test12= 1.51D-14 1.45D-09 XBig12= 2.03D-03 8.34D-03. 65 vectors produced by pass 4 Test12= 1.51D-14 1.45D-09 XBig12= 1.52D-06 2.65D-04. 23 vectors produced by pass 5 Test12= 1.51D-14 1.45D-09 XBig12= 3.55D-10 2.74D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.45D-09 XBig12= 6.62D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.919 -9.698 162.542 -0.005 -0.004 106.861 511.499 -19.282 312.849 0.015 -0.007 206.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.300S Sat Sep 2 03:57:43 2017 -100.73382 -100.73360 -100.73161 -100.73056 -10.01106 -10.01047 -10.00522 -10.00455 -9.97218 -9.96718 -9.95370 -9.94896 -9.93706 -9.93704 -9.93608 -9.93607 -9.21266 -9.21248 -9.21060 -9.20948 -7.03917 -7.03900 -7.03686 -7.03573 -7.02457 -7.02440 -7.02361 -7.02341 -7.02250 -7.02181 -7.02154 -7.02055 -0.87603 -0.83417 -0.82122 -0.80670 -0.79039 -0.77632 -0.73332 -0.70522 -0.69445 -0.68291 -0.64313 -0.59107 -0.57756 -0.57750 -0.54685 -0.49771 -0.48932 -0.46659 -0.44125 -0.43635 -0.42859 -0.42202 -0.40887 -0.40879 -0.40193 -0.37942 -0.37508 -0.35535 -0.35239 -0.33908 -0.32764 -0.32380 -0.30983 -0.30677 -0.30356 -0.29217 -0.28916 -0.27907 -0.27022 -0.25441 -0.24848 -0.24588 -0.23954 -0.22586 -0.08926 -0.08519 -0.08178 -0.07771 -0.06910 -0.06317 -0.03659 -0.00159 0.00451 0.03260 0.03992 0.04408 0.05092 0.07128 0.08597 0.10330 0.12942 0.13440 0.14983 0.15318 0.16050 0.17432 0.18897 0.19136 0.20327 0.22582 0.23187 0.25422 0.26811 0.27040 0.27562 0.29186 0.29820 0.31148 0.32224 0.32686 0.32944 0.33575 0.33582 0.34321 0.35141 0.35268 0.36339 0.36541 0.37579 0.38454 0.38702 0.40507 0.40596 0.41033 0.42373 0.43195 0.44610 0.44642 0.46970 0.47035 0.49209 0.49668 0.49966 0.51504 0.53677 0.53841 0.57809 0.59465 0.60262 0.62341 0.62427 0.62900 0.63217 0.64083 0.66141 0.66942 0.67907 0.70106 0.71418 0.72157 0.74515 0.75338 0.75797 0.79134 0.81260 0.83415 0.87062 0.87918 0.90403 0.91518 0.92172 0.92534 0.94254 0.94746 0.98009 1.01116 1.03313 1.03857 1.09520 1.12860 1.14502 1.16414 1.19752 1.22092 1.23323 1.30925 1.35606 1.44726 5.81407 5.82366 5.84748 5.85403 5.85808 5.87056 5.88152 5.88197 5.89322 5.90302 5.91881 5.98011 8.65136 8.81054 8.88720 8.94094 12.87214 22.20176 22.37249 22.49623 22.51996 22.53686 22.56749 22.61727 22.63397 22.64202 22.65542 22.75000 22.75827 217.53899 217.71742 217.80595 217.85738 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 I Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.116190 0.034875 0.046712 0.013525 0.055685 0.448679 0.276503 -0.350979 -0.388222 -0.342179 -0.342157 -0.025371 -0.086887 -0.101419 -0.148004 -0.148010 -0.356110 0.285061 0.252413 0.252411 0.253640 0.253643 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 16 17 I Cl Cl Cl Cl C C C C C C C C C C C C 0.116190 0.034875 0.046712 0.013525 0.055685 0.448679 0.276503 -0.350979 -0.103161 -0.089766 -0.089747 -0.025371 -0.086887 -0.101419 0.105636 0.105633 -0.356110 0.00000 4.39322626e-01 3.66493723e-01 9.46848921e-05 3.15918855e+02 -9.69755364e+00 1.62542427e+02 -5.33441025e-03 -4.39660190e-03 1.06860824e+02 -28.9050 -6.4516 -3.4943 -0.0016 -0.0014 -0.0004 10.2777 25.5896 33.5512 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 -28.1111 25.5831 33.4762 75.8158 79.1759 116.0065 126.4966 169.3685 194.5765 208.8188 210.2905 240.9817 265.0735 300.0875 311.4368 326.6056 351.2815 394.5393 399.2066 466.5667 511.6727 538.4242 581.8102 596.4989 608.0474 640.9366 687.5232 721.2005 738.3180 779.6642 827.0528 834.6205 835.3844 884.2386 956.2805 970.1586 988.8192 1015.7461 1054.2402 1100.5500 1109.1642 1169.5846 1193.0166 1266.4520 1293.2649 1320.3620 1336.7336 1342.5649 1381.1602 1398.6314 1471.4048 1524.4229 1560.4318 1567.8822 1596.2054 3139.7505 3140.6980 3162.1299 3166.1921 3169.0688 4.0167 18.0465 15.8077 31.5501 14.3199 9.2006 33.6370 8.9608 29.6457 26.1871 31.8009 6.7080 5.9338 7.0039 17.2045 18.9101 15.3451 5.2174 3.4727 4.4056 10.6026 5.4811 3.9724 11.6953 7.9449 9.2645 8.4242 3.7323 5.8506 7.5082 4.3682 2.0195 1.2445 1.4465 1.3299 1.3757 6.1416 9.2848 2.7457 4.1036 1.4254 1.8772 1.1127 4.1442 1.2469 5.7684 8.4655 5.3671 3.3060 3.6693 2.6869 10.3986 7.4303 7.8450 6.4603 1.0890 1.0890 1.0965 1.0977 1.0930 0.0019 0.0070 0.0104 0.1068 0.0529 0.0730 0.3171 0.1514 0.6613 0.6728 0.8286 0.2295 0.2457 0.3716 0.9832 1.1885 1.1157 0.4785 0.3261 0.5650 1.6355 0.9362 0.7922 2.4518 1.7307 2.2423 2.3461 1.1438 1.8791 2.6891 1.7604 0.8288 0.5117 0.6664 0.7165 0.7629 3.5381 5.6441 1.7980 2.9284 1.0332 1.5129 0.9331 3.9163 1.2287 5.9250 8.9123 5.6998 3.7157 4.2290 3.4275 14.2376 10.6597 11.3625 9.6980 6.3253 6.3289 6.4598 6.4837 6.4677 0.0008 0.0506 0.0958 0.0008 0.1929 0.0319 0.0136 0.0846 0.0414 0.3146 0.0254 1.2192 0.2737 2.2262 1.3193 2.4209 6.2094 0.0020 0.0100 6.6443 6.9003 2.8248 27.5716 28.9332 0.0001 0.5794 47.5186 4.3868 1.7432 70.1421 7.7655 20.7647 0.0039 14.6786 0.3500 0.0436 96.4067 16.6347 18.6380 7.7043 5.3835 41.0447 0.9887 40.6537 0.0331 54.4417 21.8325 0.8659 10.1216 146.5609 48.0616 21.5487 0.0011 0.2846 20.9356 1.5822 5.5452 10.1660 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