Gaussian 09 GINC-KIMIK2029 CBGUSER 000186623 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.4607999999999 0 1 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10988.inp" -scrdir="/scratch/" chk=000186623.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 13 13 13 15 15 15 8 10 12 13 14 14 7 14 17 8 9 11 10 16 12 12 18 15 19 20 21 22 23 1.7187 1.7117 1.7095 1.4798 1.3767 1.211 1.4192 1.4073 1.0289 1.4168 1.4093 1.395 1.3926 1.1018 1.4025 1.3965 1.0942 1.5107 1.1036 1.1036 1.0977 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 7 7 14 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 4 4 4 15 15 19 4 4 5 13 13 13 21 21 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 14 17 17 8 9 9 7 11 11 10 16 16 9 12 12 12 18 18 10 11 11 15 19 20 19 20 20 5 6 6 21 22 23 22 23 23 115.2887 124.2814 118.773 116.9456 119.3834 121.9487 118.6679 120.5874 118.0232 121.3894 119.6649 120.4253 119.9098 119.3626 119.5632 121.0743 119.1895 120.427 120.3835 120.2461 119.74 120.014 103.0697 107.4746 107.4743 113.924 113.924 110.3182 124.2866 106.8245 128.8889 111.1246 111.6034 111.6035 107.8161 107.8161 106.6548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 14 14 17 17 7 7 17 17 6 6 9 9 6 6 8 8 1 1 7 7 7 7 16 16 2 2 9 9 8 8 18 18 4 4 4 19 19 19 20 20 20 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 13 13 13 14 14 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 19 20 5 6 8 9 8 9 4 5 4 5 1 11 1 11 10 16 10 16 12 18 12 18 2 12 2 12 3 11 3 11 3 10 3 10 21 22 23 21 22 23 21 22 23 179.9968 -59.3704 59.3641 0.0189 179.9761 -179.9712 0.0301 0.028 -179.9707 -179.9834 -0.0288 0.0174 179.9719 0.0025 -179.9925 -179.9988 0.0063 179.9925 -0.0056 -0.0063 179.9957 -179.998 0.0014 -0.0029 179.9965 -179.9948 0.0031 0.0032 -179.9989 0.0028 179.9983 -179.9952 0.0003 179.9951 -0.0005 -0.0043 -179.9999 179.9999 -59.6167 59.6164 63.8811 -175.7355 -56.5025 -63.8817 56.5018 175.7348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34266 LenC2= 5864 LenP2D= 18545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.00637 0.01438 0.01516 0.01596 0.01776 0.01940 0.01999 0.02010 0.02066 0.02090 0.02103 0.02119 0.02138 0.02145 0.05434 0.05577 0.05719 0.05862 0.06817 0.11126 0.13480 0.13641 0.15766 0.16000 0.16000 0.16014 0.16065 0.16947 0.21664 0.22467 0.23587 0.23880 0.24686 0.25000 0.25000 0.25107 0.25404 0.26569 0.27882 0.31407 0.31767 0.33283 0.33289 0.33467 0.33746 0.33908 0.33998 0.34469 0.34613 0.35670 0.36698 0.41159 0.41775 0.42998 0.43406 0.44977 0.45419 0.46108 0.46903 0.49966 0.53876 0.94290 RFO step: Lambda=-7.70121626D-07. 1 2 3 0.00126188 0.00000107 0.00000000 0.00000056 0.00000046 0.00000046 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 A37 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 3.45391 3.41624 3.41504 2.82388 2.64312 2.37294 2.66072 2.62948 1.93660 2.68813 2.68455 2.64846 2.65691 2.06364 2.66617 2.66561 2.06414 2.88064 2.08780 2.08780 2.08823 2.08481 2.08480 2.01376 2.21626 2.04390 2.02303 2.08171 2.14874 2.05274 2.08115 2.06637 2.13567 2.09835 2.07632 2.10851 2.05877 2.11012 2.11430 2.08005 2.10418 2.09895 2.12953 2.06839 2.08526 1.86050 1.88970 1.88967 1.96508 1.96508 1.89098 2.17965 1.88017 2.22337 1.91267 1.93760 1.93759 1.89053 1.89053 1.89367 -3.14139 -1.02309 1.02352 0.00094 3.14048 -3.14159 -0.00001 0.00012 -3.14149 -3.14037 -0.00090 0.00110 3.14058 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14159 -3.14156 -1.05396 1.05402 1.07202 -3.12356 -1.01558 -1.07200 1.01560 3.12358 0.00013 0.00005 0.00003 0.00009 0.00008 0.00019 0.00004 0.00018 -0.00003 0.00005 -0.00006 -0.00001 0.00004 -0.00001 0.00007 -0.00006 0.00006 0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00031 -0.00013 -0.00018 -0.00014 0.00017 -0.00003 0.00005 0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00006 -0.00002 -0.00004 0.00014 -0.00007 -0.00007 0.00000 0.00008 -0.00008 0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00036 0.00037 0.00052 0.00017 0.00048 0.00028 -0.00002 -0.00006 0.00002 0.00018 -0.00020 0.00001 0.00000 0.00002 0.00007 -0.00022 0.00014 0.00012 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00043 0.00074 -0.00013 -0.00061 -0.00027 0.00013 0.00015 0.00022 0.00032 -0.00054 0.00021 0.00002 -0.00022 0.00019 0.00000 -0.00020 0.00052 -0.00025 -0.00027 -0.00006 0.00019 -0.00014 0.00017 0.00002 0.00005 -0.00003 -0.00004 -0.00015 -0.00014 -0.00004 0.00018 -0.00028 -0.00001 -0.00001 0.00008 0.00008 0.00016 -0.00004 0.00003 -0.00011 -0.00088 0.00107 0.00006 0.00009 -0.00006 -0.00003 -0.00115 0.00087 -0.00104 0.00098 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00011 0.00007 -0.00013 -0.00022 -0.00004 0.00012 0.00003 0.00021 0.00052 -0.00016 -0.00032 0.00008 -0.00018 -0.00005 -0.00002 0.00029 -0.00005 0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00009 0.00006 0.00004 0.00009 -0.00001 -0.00001 0.00002 0.00004 0.00004 0.00028 0.00020 -0.00015 -0.00005 0.00002 0.00012 -0.00014 0.00012 -0.00019 0.00007 0.00012 0.00000 -0.00012 0.00006 -0.00007 0.00001 0.00010 -0.00004 -0.00005 0.00003 0.00013 -0.00015 0.00018 -0.00001 -0.00001 -0.00005 -0.00005 -0.00007 0.00006 0.00017 -0.00024 0.00016 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00004 0.00008 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00008 -0.00004 -0.00012 0.00008 0.00012 0.00004 0.00016 0.00021 0.00020 0.00025 0.00031 0.00023 -0.00004 0.00023 -0.00004 0.00019 -0.00023 -0.00003 0.00006 0.00001 0.00016 -0.00016 0.00018 0.00021 0.00000 0.00000 0.00005 0.00006 0.00006 -0.00015 0.00094 -0.00028 -0.00066 -0.00026 0.00025 0.00001 0.00034 0.00013 -0.00047 0.00032 0.00001 -0.00034 0.00025 -0.00007 -0.00019 0.00062 -0.00030 -0.00032 -0.00003 0.00032 -0.00029 0.00035 0.00001 0.00004 -0.00008 -0.00009 -0.00021 -0.00008 0.00013 -0.00006 -0.00012 -0.00005 -0.00005 0.00005 0.00005 0.00014 0.00000 0.00011 -0.00012 -0.00091 0.00111 0.00004 0.00006 -0.00007 -0.00005 -0.00118 0.00091 -0.00107 0.00102 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00003 -0.00021 -0.00026 -0.00016 0.00020 0.00015 0.00025 3.45407 3.41645 3.41524 2.82413 2.64342 2.37317 2.66068 2.62971 1.93657 2.68832 2.68432 2.64843 2.65697 2.06365 2.66633 2.66545 2.06432 2.88085 2.08780 2.08780 2.08828 2.08486 2.08486 2.01361 2.21719 2.04362 2.02237 2.08146 2.14898 2.05275 2.08150 2.06650 2.13519 2.09868 2.07634 2.10817 2.05902 2.11005 2.11411 2.08067 2.10389 2.09863 2.12950 2.06871 2.08497 1.86085 1.88971 1.88971 1.96500 1.96500 1.89077 2.17958 1.88030 2.22331 1.91254 1.93755 1.93754 1.89058 1.89058 1.89380 -3.14139 -1.02298 1.02340 0.00003 -3.14159 -3.14156 0.00005 0.00004 -3.14154 -3.14156 0.00001 0.00003 -3.14159 0.00000 -3.14158 3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14158 -1.05403 1.05405 1.07181 -3.12382 -1.01573 -1.07180 1.01575 3.12383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000064 0.003701 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.824724e-07 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 4 5 6 6 6 7 7 8 9 9 10 11 11 13 13 13 15 15 15 8 10 12 13 14 14 7 14 17 8 9 11 10 16 12 12 18 15 19 20 21 22 23 1.8277 1.8078 1.8072 1.4943 1.3987 1.2557 1.408 1.3915 1.0248 1.4225 1.4206 1.4015 1.406 1.092 1.4109 1.4106 1.0923 1.5244 1.1048 1.1048 1.105 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 7 7 14 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 4 4 4 15 15 19 4 4 5 13 13 13 21 21 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 14 17 17 8 9 9 7 11 11 10 16 16 9 12 12 12 18 18 10 11 11 15 19 20 19 20 20 5 6 6 21 22 23 22 23 23 115.3801 126.9821 117.1068 115.911 119.2732 123.1136 117.6131 119.2412 118.3941 122.3647 120.2268 118.9646 120.8086 117.9589 120.9007 121.1404 119.1781 120.5609 120.261 122.0131 118.51 119.4768 106.5989 108.272 108.2699 112.5907 112.5909 108.3453 124.8848 107.7256 127.3895 109.5876 111.0161 111.0159 108.3195 108.3196 108.4992 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 14 14 17 17 7 7 17 17 6 6 9 9 6 6 8 8 1 1 7 7 7 7 16 16 2 2 9 9 8 8 18 18 4 4 4 19 19 19 20 20 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 13 13 14 14 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 20 5 6 8 9 8 9 4 5 4 5 1 11 1 11 10 16 10 16 12 18 12 18 2 12 2 12 3 11 3 11 3 10 3 10 21 22 23 21 22 23 21 22 -179.9882 -58.6186 58.6431 0.0537 -180.0636 -179.9999 -0.0006 0.0067 -179.9941 -179.9302 -0.0513 0.0633 -180.0578 -0.0007 -180.0007 180.0 0.0 180.0007 -0.0001 -0.0001 179.9991 -179.9998 0.0002 0.0002 -179.9998 179.9999 -0.0001 0.0007 -179.9993 0.0003 -179.9997 180.0003 0.0002 -180.0003 -0.0003 -0.0003 179.9997 -179.9982 -60.3874 60.391 61.4224 -178.9669 -58.1884 -61.4211 58.1896 -DE/DX = 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97447 1.00955 1.08785 0.92924 1.80081 1.78548 1.80273 0.22689 0.22807 0.22745 0.90477 0.71098 0.92205 0.88418 0.56677 0.96065 0.74382 1.22404 0.97452 1.00950 1.09151 0.91730 1.80112 1.78558 1.80222 0.22681 0.22814 0.22747 0.91016 0.71186 0.91568 0.86550 0.56428 0.95275 0.74382 1.22404 0.97446 1.00964 1.09073 0.91737 1.78289 1.80372 1.80236 0.22831 0.22665 0.22747 0.67824 0.94287 0.91745 0.50716 0.92199 0.95423 1.13234 0.85934 0.94830 0.88328 0.97935 1.17709 1.28370 0.15375 0.39202 0.47803 1.13243 0.85925 0.97092 0.83502 1.29531 1.06178 1.06514 0.42300 0.20302 0.39207 1.15908 0.83120 0.81716 0.74875 0.95398 0.98831 1.18901 0.13421 0.18519 0.48298 1.17433 0.81406 0.76390 0.24953 0.81925 0.94102 0.82974 -0.10047 -0.38055 0.18958 1.17427 0.81393 0.73784 0.69953 0.93809 0.80036 0.88537 0.22188 -0.06326 0.27164 1.17428 0.81403 0.74699 0.54331 0.92059 0.93761 0.79072 -0.02048 0.13696 0.21893 1.17430 0.81389 0.74282 0.64763 0.94403 0.81971 0.85345 -0.01009 -0.09548 0.24961 1.17433 0.81404 0.75004 0.49723 0.91352 0.93058 0.79271 0.02062 0.09225 0.20969 1.17428 0.81394 0.74358 0.62571 0.80598 0.94757 0.87042 -0.06638 0.00133 0.24837 1.17444 0.81419 0.75343 0.59998 0.74444 0.85410 0.98235 0.01880 0.07854 0.20345 1.17442 0.81429 0.80032 0.11249 0.83718 0.87425 0.79662 0.08384 0.09312 0.14681 1.17419 0.81434 0.72692 0.67606 0.89191 0.90300 0.93888 0.15261 0.17653 0.22666 0.49460 0.17719 0.47901 0.18224 0.50734 0.21626 0.51372 0.25398 0.51372 0.25398 0.51020 0.27364 0.50994 0.25649 0.50994 0.25649 -3.4103 -1.9683 -0.0006 3.9376 -96.2846 -110.0643 -108.1171 -3.9734 -0.0004 -0.0005 8.5374 -5.2423 -3.2951 -3.9734 -0.0004 -0.0005 -245.8630 -5.6689 0.0189 -41.2807 -3.2336 -0.0155 -51.9259 3.6812 0.0109 -0.0003 -5644.6614 -1719.4589 -123.4202 -252.2580 -0.7646 -115.9822 -0.3492 -0.8179 -0.3825 -1278.5995 -1033.7792 -312.8906 -0.1374 -0.2733 -44.1466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423335 0.000000 5.536431 3.297330 0.000000 4.778413 6.971968 8.265212 0.000000 5.378888 5.026169 7.041222 2.354163 0.000000 3.026088 5.246129 6.064246 2.253342 2.373804 0.000000 2.811437 4.097518 4.657717 3.624282 3.003652 1.407992 0.000000 1.827730 4.595610 4.079952 4.661833 4.411068 2.442263 1.422498 0.000000 4.121461 2.761923 4.131480 4.374958 2.911469 2.487163 1.420604 2.432057 0.000000 4.615757 1.807799 2.821285 5.764837 4.260051 3.758716 2.450693 2.788107 1.405976 0.000000 2.782270 4.114035 2.772914 5.992420 5.407759 3.742210 2.474292 1.401502 2.832174 2.436989 0.000000 4.100514 2.806853 1.807161 6.460146 5.346482 4.257933 2.850829 2.425193 2.453363 1.410878 1.410581 0.000000 6.272621 7.781721 9.470956 1.494334 2.775866 3.636462 4.923242 6.077419 5.416855 6.821626 7.362801 7.686362 0.000000 4.386376 5.574834 7.028074 1.398678 1.255706 1.391462 2.505144 3.765751 3.022142 4.425324 4.973053 5.240843 2.445618 0.000000 6.850159 9.221286 10.684397 2.420372 4.264751 4.660774 6.043681 7.022557 6.739706 8.142052 8.381508 8.880023 1.524370 3.717585 0.000000 4.981874 2.888984 4.998871 4.115092 2.177820 2.727832 2.170987 3.422855 1.092031 2.177624 3.924202 3.444657 4.900022 2.717960 6.332320 0.000000 2.484526 6.136964 6.560666 2.302012 3.233210 1.024807 2.085092 2.591431 3.383319 4.535527 3.990497 4.788460 3.795401 2.057336 4.510009 3.739629 0.000000 2.903743 4.982729 2.896247 6.827760 6.443573 4.612903 3.460928 2.171190 3.924462 3.430285 1.092298 2.176183 8.248583 5.916415 9.167602 5.016486 4.679868 0.000000 6.706881 7.636204 9.522282 2.118702 2.715024 3.958482 5.125556 6.350411 5.445045 6.820442 7.568922 7.773947 1.104815 2.696575 2.199598 4.821875 4.258753 8.496493 0.000000 6.707885 7.638040 9.524268 2.118675 2.715967 3.959218 5.126849 6.351796 5.446575 6.822206 7.570572 7.775766 1.104815 2.696723 2.199602 4.823263 4.259250 8.498150 1.791535 0.000000 7.944203 9.927993 11.599576 3.392181 4.904752 5.644698 6.997480 8.046049 7.573441 8.979114 9.384549 9.804485 2.162007 4.575795 1.105044 7.054039 5.574622 10.204472 2.547014 2.547010 0.000000 6.676884 9.507116 10.777454 2.676167 4.688433 4.762168 6.147770 7.011731 6.955325 8.334788 8.385308 8.977801 2.178776 4.000133 1.103232 6.645500 4.475857 9.109888 3.114172 2.547549 1.790144 0.000000 6.675887 9.505639 10.775703 2.676193 4.687883 4.761562 6.146696 7.010484 6.954128 8.333345 8.383825 8.976231 2.178773 4.000035 1.103231 6.644491 4.475395 9.108351 2.547534 3.114172 1.790146 1.790698 0.000000 0.6743585 0.2016472 0.1555391 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= 178 179 179 179 179 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34266 LenC2= 5818 LenP2D= 18314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1931.88794369786 -1931.85867930932 0.029264388540 -1932.07972879921 -0.221049489893 -1932.01018716719 0.069541632023 -1932.17705049808 -0.166863330885 -1932.18344420137 -0.006393703292 -1932.18409580139 -0.000651600025 -1932.18422498089 -0.000129179499 -1932.18422990200 -0.000004921109 -1932.18428972035 -0.000059818352 -1932.18428983355 -0.000000113202 -1932.18428980216 0.000000031397 -1932.18429006213 -0.000000259977 -1932.18429009610 -0.000000033967 -1932.18429009704 -0.000000000935 -1932.18429009721 -0.000000000171 -1932.18429009720 0.000000000006 -1932.18429009721 -0.000000000007 -1932.18429010 18 1.926677599249e+03 -7.120705553957e+03 1.985827730029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34172913e+00 -7.74381888e-01 -2.47346379e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020378451 -0.045917234 -0.000025627 0.014663831 0.046581479 0.000024654 0.050694413 0.002216499 0.000019396 -0.004808473 -0.011396918 -0.000029416 0.012243061 0.064076174 -0.000020644 0.004323435 0.007939121 -0.000024758 -0.013730465 -0.003202698 -0.000013816 0.012080053 0.032982408 0.000024344 -0.008005624 0.008583483 0.000004500 -0.011617358 -0.028923889 -0.000019681 0.001736259 -0.003539907 -0.000002513 -0.029178073 -0.005261057 -0.000010318 0.002567489 -0.004493566 -0.000006243 0.003567414 -0.065677024 0.000084471 -0.010950599 -0.002036498 -0.000000719 0.003358384 -0.007058789 -0.000000873 0.001483332 0.005297340 -0.000006804 -0.000573839 0.000728410 -0.000000235 -0.003053723 0.002735883 -0.001218699 -0.003056515 0.002735840 0.001221443 -0.004028228 0.003122509 0.000000882 0.001331592 0.000254953 -0.003635371 0.001332088 0.000253481 0.003636029 0.065677024 0.017055832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1932.20383983284 -1932.20388211024 -0.000042277399 -1932.20388194782 0.000000162424 -1932.20388225835 -0.000000310535 -1932.20388231109 -0.000000052740 -1932.20388231635 -0.000000005256 -1932.20388231644 -0.000000000090 -1932.20388231644 -0.000000000005 -1932.20388231646 -0.000000000022 -1932.20388232 9 1.925769329886e+03 -7.066769858952e+03 1.959330536100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01018 -0.00718 -0.02213 -0.01449 -0.08275 -0.02906 0.00743 -0.13696 0.00348 0.00849 0.00065 -0.00531 0.00043 -0.00338 -0.00440 -0.00198 0.00168 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 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97485 1.00986 1.08943 0.93454 1.79978 1.78467 1.80289 0.22731 0.22870 0.22772 0.88746 0.69327 0.92067 0.89486 0.61869 0.97744 0.74384 1.22400 0.97488 1.00979 1.09394 0.92216 1.80088 1.78389 1.80250 0.22716 0.22874 0.22770 0.90311 0.68409 0.91611 0.89188 0.59421 0.96848 0.74384 1.22400 0.97484 1.00990 1.09360 0.92162 1.78093 1.80370 1.80264 0.22897 0.22695 0.22769 0.64640 0.93895 0.91800 0.53958 0.94584 0.96980 1.13238 0.85932 0.94937 0.89339 0.96774 1.16947 1.28332 0.16695 0.39880 0.47974 1.13252 0.85918 0.97402 0.85685 1.29155 1.02914 1.06347 0.43779 0.21854 0.40459 1.15906 0.83121 0.81955 0.73451 0.95853 1.00098 1.18447 0.11587 0.18190 0.47187 1.17434 0.81409 0.76473 0.25711 0.82401 0.93568 0.82678 -0.09266 -0.36216 0.19152 1.17441 0.81393 0.73488 0.74178 0.92020 0.75826 0.87575 0.17730 -0.05776 0.26827 1.17430 0.81404 0.74978 0.54347 0.91421 0.93574 0.78837 -0.00820 0.14652 0.22103 1.17444 0.81393 0.73948 0.69007 0.92312 0.78845 0.83941 -0.04036 -0.09335 0.24692 1.17435 0.81407 0.75276 0.50746 0.90970 0.93078 0.78701 0.02633 0.09080 0.21304 1.17441 0.81399 0.73853 0.67524 0.76845 0.92996 0.85921 -0.05327 -0.03315 0.24755 1.17445 0.81422 0.75154 0.60216 0.73563 0.85354 0.98221 0.01617 0.08790 0.19831 1.17449 0.81431 0.80093 0.13616 0.82420 0.86168 0.78774 0.08665 0.08694 0.15588 1.17421 0.81436 0.72605 0.68323 0.88052 0.90423 0.93738 0.14500 0.17662 0.22915 0.49764 0.16742 0.48023 0.17771 0.50610 0.21029 0.51310 0.25411 0.51311 0.25413 0.50680 0.27712 0.50852 0.25980 0.50852 0.25980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N C C C C C C C C C H H H H H H H H -0.040007 0.002629 0.002759 -0.300493 -0.267650 -0.457945 0.666567 -0.407021 -0.279266 -0.082089 -0.206281 -0.120931 -0.216125 0.271000 -0.670745 0.334943 0.342061 0.283605 0.232792 0.232761 0.216074 0.231681 0.231681 0.00000 -1.43619886e+00 -8.30235034e-01 -7.09271391e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6505 -2.1102 -0.0018 4.2165 -96.4478 -111.6747 -108.7169 -4.4822 -0.0023 -0.0012 9.1653 -6.0616 -3.1038 -4.4822 -0.0023 -0.0012 -272.1931 -5.0808 0.0049 -43.3064 -5.2176 -0.0123 -55.8161 3.3544 0.0060 -0.0077 -5851.0024 -1793.4745 -124.4827 -298.0049 -1.2366 -140.6366 -0.4109 -1.2367 -0.4526 -1338.8999 -1079.2135 -326.5635 -0.1777 -0.3955 -52.2267 0 -1932.2038823 7.277E-9 8.549E-5 6.8142048,-4.5066259,-2.3075789,-3.3323952,-0.0016834,-0.000898 C01 [X(C9H8Cl3N1O2)] -1.4361989 -0.830235 -0.0007093 @ -0.000041382 -0.000123091 -0.000000360 0.000040716 0.000042873 -0.000000063 0.000030353 0.000027472 -0.000000767 0.000002927 -0.000042717 -0.000070553 -0.000005552 0.000189820 -0.000101953 0.000220889 0.000015842 -0.000064838 0.000021207 0.000145364 -0.000017905 0.000025821 -0.000072374 -0.000000609 0.000006561 -0.000199508 -0.000000994 -0.000076003 0.000095915 0.000001576 -0.000161300 0.000262133 0.000002301 0.000137046 -0.000175372 0.000000756 0.000011865 0.000000084 -0.000013284 -0.000167200 -0.000184286 0.000266528 -0.000084101 -0.000012766 -0.000002854 0.000031843 0.000009052 0.000001271 -0.000012477 0.000035526 -0.000001622 0.000035682 -0.000043753 0.000000269 -0.000005374 0.000013366 -0.000010530 -0.000014348 0.000016781 0.000012355 -0.000010400 0.000012596 0.000000834 0.000006558 -0.000006013 -0.000023884 0.000006671 -0.000006946 0.000024326 260.4607999999999 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000186623 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.4607999999999 0 1 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11482.inp" -scrdir="/scratch/" chk=000186623-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000090 0.003983 0.001595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.661293e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.4661359773 190 428 190 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423335 0.000000 5.536431 3.297330 0.000000 4.778413 6.971968 8.265212 0.000000 5.378887 5.026169 7.041222 2.354163 0.000000 3.026088 5.246128 6.064247 2.253341 2.373804 0.000000 2.811437 4.097517 4.657717 3.624283 3.003652 1.407993 0.000000 1.827730 4.595610 4.079952 4.661833 4.411067 2.442263 1.422498 0.000000 4.121461 2.761922 4.131480 4.374958 2.911468 2.487163 1.420604 2.432057 0.000000 4.615757 1.807798 2.821285 5.764836 4.260050 3.758716 2.450693 2.788107 1.405976 0.000000 2.782271 4.114034 2.772913 5.992420 5.407759 3.742210 2.474292 1.401503 2.832174 2.436989 0.000000 4.100515 2.806853 1.807161 6.460146 5.346481 4.257933 2.850828 2.425193 2.453363 1.410878 1.410581 0.000000 6.272620 7.781721 9.470957 1.494334 2.775867 3.636462 4.923242 6.077419 5.416854 6.821626 7.362802 7.686362 0.000000 4.386376 5.574833 7.028074 1.398678 1.255705 1.391462 2.505144 3.765750 3.022142 4.425324 4.973052 5.240843 2.445619 0.000000 6.850159 9.221286 10.684397 2.420372 4.264751 4.660774 6.043682 7.022557 6.739706 8.142053 8.381508 8.880023 1.524370 3.717586 0.000000 4.981874 2.888983 4.998871 4.115092 2.177820 2.727832 2.170987 3.422854 1.092031 2.177623 3.924201 3.444657 4.900022 2.717960 6.332320 0.000000 2.484525 6.136964 6.560666 2.302013 3.233210 1.024807 2.085092 2.591431 3.383319 4.535527 3.990498 4.788460 3.795401 2.057336 4.510009 3.739629 0.000000 2.903743 4.982729 2.896247 6.827759 6.443573 4.612903 3.460927 2.171190 3.924462 3.430285 1.092298 2.176183 8.248583 5.916415 9.167602 5.016485 4.679867 0.000000 6.706880 7.636204 9.522282 2.118702 2.715024 3.958482 5.125556 6.350410 5.445045 6.820442 7.568922 7.773947 1.104816 2.696576 2.199599 4.821875 4.258753 8.496492 0.000000 6.707885 7.638040 9.524268 2.118675 2.715968 3.959218 5.126850 6.351796 5.446575 6.822206 7.570573 7.775766 1.104815 2.696723 2.199602 4.823263 4.259250 8.498150 1.791536 0.000000 7.944203 9.927993 11.599576 3.392181 4.904753 5.644698 6.997481 8.046049 7.573441 8.979115 9.384550 9.804485 2.162007 4.575796 1.105045 7.054040 5.574623 10.204473 2.547015 2.547011 0.000000 6.676883 9.507116 10.777455 2.676167 4.688433 4.762168 6.147770 7.011731 6.955325 8.334788 8.385308 8.977801 2.178776 4.000133 1.103231 6.645500 4.475857 9.109888 3.114172 2.547549 1.790145 0.000000 6.675887 9.505639 10.775704 2.676193 4.687883 4.761562 6.146697 7.010484 6.954128 8.333345 8.383825 8.976231 2.178774 4.000036 1.103232 6.644491 4.475395 9.108351 2.547535 3.114173 1.790147 1.790699 0.000000 C9H8Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:15,13,11,9,12,10,8,7,14,3,2,1,6,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s4;s4s5s6;s13;s9;s6;s11;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6743586 0.2016472 0.1555391 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= 7021 NPrTT= 34266 LenC2= 5818 LenP2D= 18314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1931.91763741253 -1931.82402198131 0.093615431214 -1932.07316166540 -0.249139684090 -1932.02965037726 0.043511288139 -1932.18436604545 -0.154715668184 -1932.20265550994 -0.018289464491 -1932.20339325252 -0.000737742579 -1932.20371510216 -0.000321849640 -1932.20373545385 -0.000020351691 -1932.20374003518 -0.000004581336 -1932.20386445941 -0.000124424222 -1932.20386455194 -0.000000092535 -1932.20386447664 0.000000075305 -1932.20386476910 -0.000000292460 -1932.20386479682 -0.000000027725 -1932.20386479825 -0.000000001430 -1932.20386479829 -0.000000000042 -1932.20386479838 -0.000000000082 -1932.20386479837 0.000000000007 -1932.20386480 19 1.925769347450e+03 -7.066769762946e+03 1.959330414721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120563. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.15D-14 1.39D-09 XBig12= 4.12D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.15D-14 1.39D-09 XBig12= 1.01D+02 2.83D+00. 69 vectors produced by pass 2 Test12= 1.15D-14 1.39D-09 XBig12= 7.86D-01 1.39D-01. 69 vectors produced by pass 3 Test12= 1.15D-14 1.39D-09 XBig12= 1.37D-03 4.86D-03. 59 vectors produced by pass 4 Test12= 1.15D-14 1.39D-09 XBig12= 3.69D-07 7.50D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.39D-09 XBig12= 8.44D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.39D-09 XBig12= 1.24D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.136 8.050 157.207 -0.019 0.005 61.971 365.344 25.482 317.912 -0.065 0.003 91.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030.300S 2017-10-13T12:21:03.000+02:00 -100.73534 -100.72053 -100.71760 -18.81759 -18.77050 -14.06846 -10.06963 -9.99672 -9.99482 -9.99217 -9.99121 -9.96877 -9.95118 -9.93843 -9.90509 -9.21424 -9.19941 -9.19651 -7.03992 -7.02634 -7.02592 -7.02564 -7.02274 -7.01126 -7.01074 -7.00846 -7.00776 -1.02934 -0.94789 -0.90217 -0.84739 -0.81762 -0.79045 -0.76702 -0.72241 -0.69911 -0.67939 -0.62063 -0.59042 -0.56515 -0.55002 -0.51788 -0.49375 -0.46008 -0.45619 -0.45214 -0.42570 -0.41577 -0.41510 -0.40713 -0.38894 -0.37838 -0.37291 -0.36042 -0.35994 -0.34845 -0.33412 -0.32154 -0.31611 -0.30411 -0.30181 -0.29139 -0.27304 -0.27289 -0.26792 -0.24897 -0.24119 -0.21610 -0.07396 -0.06990 -0.06227 -0.03617 -0.01693 0.00818 0.03821 0.07163 0.07365 0.07852 0.09760 0.11757 0.13682 0.14384 0.15374 0.15524 0.16378 0.17995 0.18194 0.18560 0.19617 0.20692 0.22718 0.23233 0.25439 0.25457 0.26161 0.27700 0.28463 0.29345 0.30131 0.30501 0.32025 0.32861 0.33531 0.34231 0.35431 0.35473 0.36740 0.37358 0.37477 0.38781 0.39768 0.41567 0.43098 0.43220 0.46774 0.48765 0.49544 0.50081 0.52562 0.52968 0.54872 0.55026 0.57858 0.61598 0.62487 0.64139 0.64977 0.67405 0.67547 0.68854 0.70348 0.72602 0.73287 0.74277 0.75560 0.79670 0.80739 0.81264 0.83821 0.85292 0.86022 0.87562 0.91371 0.92450 0.93699 0.96735 0.99954 1.00650 1.03803 1.05507 1.07034 1.07100 1.10392 1.13178 1.16687 1.20273 1.22691 1.26241 1.30273 1.36100 1.43976 1.66430 1.70815 5.84211 5.84338 5.85122 5.87943 5.87991 5.88615 5.90002 5.90953 5.94866 8.72715 8.83228 8.89834 22.21776 22.36515 22.48001 22.48984 22.55975 22.60755 22.62243 22.65724 22.75096 31.47261 41.49665 41.51958 217.62052 217.73942 217.81308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N C C C C C C C C C H H H H H H H H -0.040040 0.002626 0.002814 -0.300507 -0.267627 -0.457938 0.666453 -0.406937 -0.279204 -0.082168 -0.206274 -0.120882 -0.216093 0.270974 -0.670746 0.334934 0.342049 0.283598 0.232787 0.232757 0.216070 0.231677 0.231677 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 Cl O O N C C C C C C C C C -0.040040 0.002626 0.002814 -0.300507 -0.267627 -0.115890 0.666453 -0.406937 0.055731 -0.082168 0.077324 -0.120882 0.249451 0.270974 0.008678 0.00000 1.49584447e+00 7.16774120e-01 2.24280365e-04 2.27135701e+02 8.04964336e+00 1.57207273e+02 -1.92843577e-02 4.61557546e-03 6.19708441e+01 -5.5558 -4.4312 -0.0029 -0.0028 -0.0023 3.2285 30.7264 46.8160 67.3118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6859 46.8065 67.3103 68.9623 80.5743 122.5253 158.8433 167.1523 177.9901 188.9080 236.1188 248.4288 249.2233 305.0758 313.2366 360.8135 365.3195 443.5091 445.6415 487.4204 526.5937 608.0392 652.5205 668.9526 695.8460 711.5686 725.2738 730.7984 801.4979 840.9335 849.8624 907.2155 909.3519 985.4111 1024.2275 1048.3610 1112.5716 1117.7897 1139.4310 1172.0643 1239.0585 1249.4484 1251.7792 1354.1478 1366.6470 1378.1421 1401.9078 1440.3898 1463.4195 1475.8208 1488.0814 1504.8114 1565.9273 1604.7918 1656.4328 2998.5606 3012.1783 3071.9083 3095.7255 3110.2432 3179.9790 3185.8649 3504.2238 3.7258 4.0452 5.6165 6.5709 5.2220 4.4428 6.7026 5.3899 22.3199 12.8718 3.7316 1.3885 10.7663 8.9262 20.6110 9.8297 3.9606 3.2380 9.7738 6.0761 8.1840 8.6834 7.6799 1.8388 4.9441 8.1218 2.1556 6.4299 1.0956 4.2258 1.4188 6.6882 1.3914 4.5524 3.9758 3.8873 2.2436 1.9343 1.4596 3.2893 1.2475 3.5539 1.1312 1.8997 2.3888 8.1653 1.2639 2.5808 1.0400 1.0665 1.1241 2.9769 4.9269 7.5107 7.9271 1.0359 1.0581 1.1071 1.0986 1.1028 1.0927 1.0933 1.0761 0.0021 0.0052 0.0150 0.0184 0.0200 0.0393 0.0996 0.0887 0.4166 0.2706 0.1226 0.0505 0.3940 0.4895 1.1915 0.7540 0.3114 0.3753 1.1436 0.8505 1.3371 1.8915 1.9266 0.4848 1.4105 2.4229 0.6681 2.0232 0.4147 1.7607 0.6038 3.2432 0.6779 2.6045 2.4574 2.5172 1.6362 1.4240 1.1165 2.6623 1.1285 3.2688 1.0443 2.0525 2.6287 9.1372 1.4635 3.1547 1.3122 1.3686 1.4665 3.9718 7.1181 11.3965 12.8148 5.4875 5.6563 6.1552 6.2030 6.2855 6.5104 6.5382 7.7856 0.2876 0.0063 0.3706 3.7198 0.1430 4.2496 2.3434 2.4472 0.9897 2.4054 0.3695 1.7682 0.0441 15.3980 2.3290 0.2206 3.2437 18.9946 14.0785 1.3402 34.3862 1.8099 32.8315 15.1820 2.8934 9.5014 89.4695 5.1633 4.4883 1.3375 12.2111 21.5341 39.5842 70.4478 122.9982 191.0710 18.1755 14.1582 5.2375 590.7442 38.4880 9.4740 0.0009 78.3942 54.8606 6.9129 28.4052 51.4296 12.6689 31.6718 66.5237 635.3372 74.6779 153.3651 183.4697 20.2867 21.2693 7.4043 27.9934 43.2642 27.3755 0.2078 62.8339 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.05 -0.15 -0.15 -0.13 0.15 0.15 -0.13 0.00 0.00 0.37 0.15 0.15 0.46 -0.15 -0.15 0.46 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.08 -0.06 -0.25 -0.41 0.06 0.25 -0.41 0.00 0.00 -0.06 0.05 0.26 0.28 -0.05 -0.26 0.28 0.11 -0.12 0.00 -0.15 0.02 0.00 -0.01 0.09 0.00 -0.02 0.02 0.00 0.09 -0.09 0.01 -0.01 -0.12 0.00 -0.01 -0.11 0.00 0.03 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