Gaussian 09 GINC-KIMIK2063 CBGUSER 000052216 EM64L-G09RevD.01 18-May-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 327.95719999999983 0 1 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25711.inp" -scrdir="/scratch/" chk=000052216.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052216 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 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 15 15 16 17 17 18 10 14 16 19 9 7 9 20 10 11 9 12 13 15 14 21 16 22 17 23 18 18 24 19 19 25 26 1.7277 1.7209 1.7291 1.7285 1.2416 1.4165 1.4019 1.0164 1.3852 1.3861 1.4542 1.3949 1.395 1.3949 1.3949 1.0787 1.3948 1.088 1.3948 1.086 1.3949 1.395 1.0871 1.395 1.3948 1.0871 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 6 6 10 9 9 12 5 5 6 1 1 7 7 7 14 8 8 16 8 8 17 2 2 11 10 10 18 3 3 12 13 13 19 14 14 15 4 4 16 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 18 18 18 19 19 19 9 20 20 10 11 11 12 13 13 6 8 8 7 15 15 14 21 21 16 22 22 17 23 23 11 18 18 18 24 24 12 19 19 19 25 25 15 26 26 16 17 17 128.5027 113.0812 118.3694 120.7732 117.8987 121.3281 120.0021 120.0045 119.9934 125.0364 119.0701 115.8826 122.2025 118.4516 119.3458 119.3267 124.9532 115.7201 120.0046 120.1982 119.7964 120.0057 122.6673 117.285 119.9961 119.9976 120.0059 120.0059 120.9227 119.0714 117.8483 122.1546 119.9971 119.998 119.0526 120.9473 119.9876 120.8039 119.2084 122.1525 117.8463 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 9 9 20 20 7 7 20 20 6 6 11 11 6 6 10 10 12 12 13 13 9 9 13 13 9 9 12 12 1 1 7 7 7 7 21 21 8 8 22 22 8 8 23 23 2 2 11 11 10 10 24 24 3 3 12 12 13 13 25 25 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 11 10 11 5 8 5 8 1 15 1 15 14 21 14 21 5 6 5 6 16 22 16 22 17 23 17 23 18 24 18 24 2 18 2 18 3 19 3 19 19 25 19 25 15 26 15 26 14 26 14 26 4 17 4 17 4 16 4 16 -179.9173 0.0045 -2.4737 177.4482 -0.0068 -178.7878 -177.334 3.8849 0.0587 179.9175 -179.8604 -0.0017 -179.9244 0.1615 -0.003 -179.9171 28.1396 -153.0023 -151.8399 27.0182 -179.9882 0.3474 -0.0087 -179.6732 179.9897 2.4119 0.0102 -177.5675 179.8741 -0.1174 0.0101 -179.9815 -179.7433 -0.0007 0.1785 179.9211 -179.9805 0.0067 -0.3146 179.6725 -0.0098 -179.4819 177.6959 -1.7762 179.7517 -0.1981 0.0091 -179.9407 -0.0138 179.9368 179.9779 -0.0715 -0.0905 179.9803 179.9229 -0.0063 -179.9244 0.0078 -0.4624 179.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 10440 NPrTT= 51137 LenC2= 8281 LenP2D= 25788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.01416 0.01564 0.01583 0.01929 0.02012 0.02146 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02173 0.02177 0.02194 0.02217 0.02227 0.02264 0.04783 0.14197 0.15044 0.15768 0.15997 0.16002 0.16033 0.16067 0.16595 0.22281 0.22458 0.23141 0.23504 0.23737 0.24489 0.24715 0.24931 0.24997 0.25000 0.25117 0.25557 0.27352 0.28880 0.29563 0.32637 0.33234 0.35075 0.35147 0.35152 0.35216 0.35439 0.35768 0.37436 0.40787 0.42343 0.42522 0.42988 0.43105 0.44471 0.45390 0.46254 0.46450 0.46480 0.46708 0.46793 0.47085 0.47890 0.50734 0.58174 0.86301 RFO step: Lambda=-6.85750383D-08. 1 2 0.00133109 0.00000098 0.00000041 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 3.46991 3.43826 3.41526 3.41075 2.39657 2.66873 2.64116 1.93587 2.69113 2.68896 2.84896 2.67684 2.68338 2.64901 2.65394 2.06193 2.65485 2.06749 2.66244 2.07069 2.66107 2.67125 2.06586 2.67166 2.66621 2.06645 2.06470 2.23515 1.99560 2.05190 2.07346 2.15395 2.05578 2.03189 2.16972 2.08124 2.15395 2.12011 2.00906 2.07553 2.06927 2.13839 2.07641 2.07593 2.13084 2.10115 2.07192 2.11008 2.09927 2.12485 2.05828 2.06368 2.07064 2.14887 2.08581 2.09645 2.10093 2.07303 2.11354 2.09661 2.09498 2.10685 2.08132 2.06111 2.11542 2.10665 2.11932 2.07092 2.09290 3.13526 -0.00437 -0.04297 3.10059 0.06788 -3.08593 -3.03606 0.09331 0.00166 -3.13831 3.14140 0.00142 3.13626 -0.00936 -0.00338 3.13418 0.29874 -2.83089 -2.81488 0.33868 -3.13620 -0.00285 -0.02108 3.11226 3.12975 0.03164 0.01687 -3.08123 -3.13941 0.00137 0.00057 3.14135 -3.14053 0.00356 0.00522 -3.13387 -3.13360 0.00840 0.01642 -3.12477 0.00002 -3.13207 3.09976 -0.03233 -3.14062 0.00021 -0.00153 3.13929 -0.00056 -3.14139 -3.14134 0.00102 -0.00030 -3.13246 3.14087 0.00872 3.13788 -0.01290 -0.01308 3.11933 -0.00007 -0.00002 0.00007 0.00006 -0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00019 0.00014 0.00010 0.00001 -0.00005 -0.00013 -0.00002 0.00010 -0.00010 0.00012 0.00001 -0.00006 -0.00002 -0.00003 0.00001 -0.00007 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00013 0.00003 0.00010 0.00002 -0.00010 0.00008 -0.00012 0.00012 0.00000 -0.00002 -0.00009 0.00011 0.00006 0.00010 -0.00016 0.00005 -0.00017 0.00012 0.00000 -0.00005 0.00005 -0.00001 0.00010 -0.00007 0.00002 0.00007 -0.00009 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00038 0.00029 0.00031 0.00022 -0.00099 -0.00095 -0.00092 -0.00088 -0.00006 -0.00016 0.00002 -0.00008 0.00020 0.00028 0.00011 0.00020 -0.00127 -0.00130 -0.00139 -0.00143 -0.00012 -0.00004 0.00000 0.00008 0.00016 -0.00017 0.00004 -0.00029 -0.00007 -0.00006 0.00002 0.00004 -0.00004 -0.00009 -0.00013 -0.00018 -0.00004 -0.00004 -0.00012 -0.00013 -0.00003 -0.00011 0.00029 0.00021 -0.00002 0.00000 0.00004 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00005 -0.00001 0.00013 0.00007 -0.00012 0.00004 0.00016 0.00014 -0.00001 0.00005 -0.00005 0.00000 0.00003 0.00004 0.00007 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00002 0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00012 -0.00006 -0.00006 -0.00007 0.00006 0.00001 0.00001 -0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00010 -0.00001 0.00010 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00006 -0.00008 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00023 0.00032 0.00022 0.00030 -0.00030 -0.00023 -0.00028 -0.00021 -0.00009 0.00004 -0.00016 -0.00004 0.00000 -0.00003 0.00008 0.00005 0.00013 0.00006 -0.00009 -0.00017 0.00009 -0.00008 0.00030 0.00012 -0.00016 -0.00001 -0.00038 -0.00024 0.00008 0.00008 -0.00004 -0.00004 -0.00009 -0.00005 -0.00005 -0.00002 -0.00004 0.00001 0.00014 0.00020 0.00015 0.00016 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00007 0.00005 0.00007 0.00005 0.00017 -0.00019 0.00012 -0.00025 -0.00019 0.00017 -0.00020 0.00016 -0.00039 -0.00015 0.00030 0.00024 0.00000 0.00000 -0.00018 -0.00002 0.00013 -0.00006 0.00019 0.00004 -0.00009 -0.00004 -0.00004 0.00002 -0.00007 -0.00003 0.00003 -0.00001 -0.00006 0.00000 0.00000 -0.00009 -0.00005 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00005 -0.00003 0.00008 -0.00011 0.00007 0.00006 0.00001 -0.00010 0.00009 0.00004 0.00014 -0.00018 0.00004 -0.00020 0.00015 -0.00010 -0.00006 0.00016 0.00001 0.00008 -0.00009 0.00001 0.00007 -0.00008 0.00009 -0.00004 -0.00005 -0.00004 -0.00002 0.00006 -0.00007 0.00009 -0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00006 0.00005 0.00061 0.00060 0.00053 0.00052 -0.00129 -0.00118 -0.00120 -0.00110 -0.00015 -0.00012 -0.00014 -0.00012 0.00020 0.00025 0.00019 0.00025 -0.00114 -0.00125 -0.00149 -0.00159 -0.00002 -0.00012 0.00030 0.00021 0.00001 -0.00018 -0.00034 -0.00053 0.00001 0.00002 -0.00002 0.00000 -0.00013 -0.00014 -0.00018 -0.00020 -0.00008 -0.00003 0.00002 0.00007 0.00012 0.00005 0.00030 0.00023 -0.00001 0.00004 0.00001 0.00005 0.00007 0.00003 0.00006 0.00001 0.00015 -0.00015 0.00010 -0.00020 -0.00014 0.00016 -0.00007 0.00022 3.46952 3.43811 3.41555 3.41099 2.39657 2.66873 2.64098 1.93585 2.69126 2.68890 2.84915 2.67688 2.68329 2.64897 2.65389 2.06195 2.65478 2.06746 2.66247 2.07067 2.66101 2.67126 2.06586 2.67157 2.66616 2.06644 2.06469 2.23514 1.99557 2.05194 2.07341 2.15392 2.05586 2.03178 2.16979 2.08129 2.15397 2.12001 2.00915 2.07557 2.06941 2.13820 2.07645 2.07573 2.13099 2.10106 2.07186 2.11024 2.09928 2.12493 2.05819 2.06369 2.07070 2.14879 2.08590 2.09641 2.10087 2.07299 2.11352 2.09667 2.09491 2.10694 2.08130 2.06116 2.11538 2.10665 2.11934 2.07086 2.09295 3.13587 -0.00377 -0.04244 3.10111 0.06659 -3.08712 -3.03726 0.09221 0.00151 -3.13844 3.14126 0.00131 3.13646 -0.00910 -0.00319 3.13443 0.29760 -2.83214 -2.81636 0.33709 -3.13622 -0.00297 -0.02078 3.11247 3.12975 0.03146 0.01652 -3.08177 -3.13940 0.00139 0.00055 3.14135 -3.14066 0.00341 0.00504 -3.13407 -3.13368 0.00837 0.01644 -3.12470 0.00014 -3.13202 3.10006 -0.03210 -3.14063 0.00025 -0.00152 3.13935 -0.00049 -3.14136 -3.14128 0.00103 -0.00015 -3.13261 3.14097 0.00852 3.13774 -0.01274 -0.01315 3.11956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.005490 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038212e-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 R24 R25 R26 R27 1 2 3 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 15 15 16 17 17 18 10 14 16 19 9 7 9 20 10 11 9 12 13 15 14 21 16 22 17 23 18 18 24 19 19 25 26 1.8362 1.8194 1.8073 1.8049 1.2682 1.4122 1.3976 1.0244 1.4241 1.4229 1.5076 1.4165 1.42 1.4018 1.4044 1.0911 1.4049 1.0941 1.4089 1.0958 1.4082 1.4136 1.0932 1.4138 1.4109 1.0935 1.0926 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 6 6 10 9 9 12 5 5 6 1 1 7 7 7 14 8 8 16 8 8 17 2 2 11 10 10 18 3 3 12 13 13 19 14 14 15 4 4 16 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 18 18 18 19 19 19 9 20 20 10 11 11 12 13 13 6 8 8 7 15 15 14 21 21 16 22 22 17 23 23 11 18 18 18 24 24 12 19 19 19 25 25 15 26 26 16 17 17 128.0645 114.3392 117.5652 118.8004 123.4122 117.7873 116.4189 124.3161 119.246 123.4124 121.4731 115.1107 118.9191 118.5604 122.5204 118.9696 118.9418 122.0882 120.3873 118.7124 120.8986 120.2794 121.745 117.9306 118.24 118.6388 123.121 119.5082 120.1176 120.3742 118.776 121.097 120.127 120.0334 120.7138 119.2506 118.0931 121.2045 120.7024 121.4283 118.6552 119.9143 -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 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 D53 D54 D55 D56 D57 D58 D59 9 9 20 20 7 7 20 20 6 6 11 11 6 6 10 10 12 12 13 13 9 9 13 13 9 9 12 12 1 1 7 7 7 7 21 21 8 8 22 22 8 8 23 23 2 2 11 11 10 10 24 24 3 3 12 12 13 13 25 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 10 11 10 11 5 8 5 8 1 15 1 15 14 21 14 21 5 6 5 6 16 22 16 22 17 23 17 23 18 24 18 24 2 18 2 18 3 19 3 19 19 25 19 25 15 26 15 26 14 26 14 26 4 17 4 17 4 16 4 179.637 -0.2504 -2.4618 177.6508 3.8894 -176.811 -173.9534 5.3462 0.0953 -179.8121 179.989 0.0816 179.6947 -0.5361 -0.1937 179.5755 17.1165 -162.198 -161.2806 19.4048 -179.6908 -0.1631 -1.2081 178.3196 179.3213 1.8131 0.9665 -176.5417 -179.875 0.0784 0.0327 179.9861 -179.9393 0.2038 0.2992 -179.5577 -179.5419 0.4814 0.9408 -179.0359 0.0014 -179.4542 177.603 -1.8526 -179.9441 0.0119 -0.0878 179.8683 -0.032 -179.9884 -179.9853 0.0584 -0.0175 -179.4767 179.9587 0.4995 179.787 -0.7388 -0.7494 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.95719999999983 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.237806 0.000000 8.833793 10.031053 0.000000 8.398316 11.380849 3.235124 0.000000 5.351126 4.827717 5.292131 6.672912 0.000000 3.040491 5.100896 6.316313 6.692643 2.346423 0.000000 2.730222 3.986612 7.614387 8.108004 2.998030 1.416534 0.000000 5.050057 6.869233 3.987524 4.517490 2.326159 2.420782 3.789348 0.000000 4.420183 5.420272 5.142899 5.971608 1.241618 1.401944 2.538636 1.454232 0.000000 1.727651 4.510611 8.713090 8.861207 4.370226 2.435797 1.385174 4.836285 3.770914 0.000000 4.020070 2.703208 7.934132 8.877617 2.795960 2.401123 1.386127 4.379566 2.940681 2.415914 0.000000 6.354656 7.597376 2.681101 4.026079 2.813366 3.661087 4.952044 1.394905 2.467630 6.081327 5.325560 0.000000 4.718987 7.723689 4.518078 3.986810 3.541047 2.823825 4.208215 1.394961 2.467708 4.951267 5.101441 2.416015 0.000000 4.516980 1.720898 9.294527 10.259986 4.111139 3.681797 2.400214 5.771299 4.335397 2.789721 1.394879 6.708543 6.438459 0.000000 2.688246 3.999957 9.967718 10.245783 5.308751 3.704480 2.399627 6.125096 4.936366 1.394880 2.789656 7.322929 6.320130 2.415928 0.000000 7.212742 8.984325 1.729107 2.738651 4.188707 4.801967 6.167132 2.415973 3.746593 7.190118 6.662088 1.394756 2.789722 8.052512 8.494534 0.000000 5.823266 9.091429 4.026802 2.680586 4.708484 4.198744 5.587485 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73911 -100.72936 -100.72672 -100.71552 -18.75789 -14.06189 -10.02692 -9.99153 -9.98968 -9.98247 -9.97969 -9.97117 -9.94514 -9.94274 -9.94099 -9.94059 -9.93524 -9.92681 -9.91912 -9.22008 -9.21007 -9.20741 -9.19659 -7.04526 -7.03570 -7.03313 -7.03189 -7.03161 -7.02205 -7.02199 -7.02106 -7.01930 -7.01841 -7.00849 -7.00777 -0.98867 -0.90035 -0.87228 -0.84901 -0.83517 -0.81900 -0.80236 -0.77590 -0.72559 -0.70977 -0.69509 -0.67493 -0.62546 -0.59498 -0.58786 -0.57073 -0.54920 -0.51860 -0.49647 -0.47409 -0.46729 -0.45577 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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-39.8355 21.3090 60.9789 3.7397 -2283.2891 -2032.8627 -420.5933 8.9592 30.9265 -11.5639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.95719999999983 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422828 0.000000 8.940590 10.339678 0.000000 8.493030 11.772705 3.288355 0.000000 5.340979 5.049087 5.347548 6.844545 0.000000 3.015131 5.270299 6.465225 6.902394 2.348158 0.000000 2.815784 4.103521 7.744252 8.313861 2.968094 1.412230 0.000000 4.958567 7.150718 4.101492 4.635653 2.424393 2.452475 3.819424 0.000000 4.374175 5.645807 5.244792 6.141163 1.268208 1.397641 2.526196 1.507604 0.000000 1.836197 4.586673 8.890335 9.085197 4.376364 2.441350 1.424087 4.863624 3.778388 0.000000 4.131260 2.775039 8.142630 9.174765 2.881272 2.496447 1.422935 4.545614 3.058747 2.437649 0.000000 6.328799 7.858863 2.772082 4.117650 2.827797 3.704906 4.984681 1.416523 2.485912 6.140818 5.468260 0.000000 4.619543 8.056578 4.628252 4.092640 3.710904 2.931629 4.314931 1.419982 2.589010 5.028001 5.334384 2.447101 0.000000 4.603382 1.819448 9.531401 10.552327 4.237496 3.754347 2.435754 5.934080 4.457714 2.767227 1.404402 6.870659 6.645904 0.000000 2.792456 4.094605 10.181374 10.483254 5.378022 3.744675 2.477794 6.194517 4.994949 1.401797 2.842094 7.425592 6.419108 2.419886 0.000000 7.212848 9.259070 1.807276 2.813806 4.226112 4.882728 6.235227 2.448171 3.793755 7.286244 6.828815 1.404885 2.821169 8.232304 8.623084 0.000000 5.777419 9.430965 4.121052 2.773186 4.864010 4.330143 5.718654 2.453332 3.865597 6.381775 6.726061 2.822573 1.408900 8.049791 7.778330 2.445189 0.000000 4.115634 2.783758 10.484899 11.173252 5.333254 4.274601 2.863788 6.665164 5.285055 2.432120 2.473158 7.756844 7.141082 1.408175 1.413567 9.058654 8.541950 0.000000 6.979459 9.970274 2.811474 1.804890 5.072447 5.136499 6.545925 2.831045 4.336275 7.391914 7.372803 2.442602 2.442428 8.754181 8.780277 1.413783 1.410898 9.408764 0.000000 2.421015 6.128697 6.584808 6.548304 3.234584 1.024417 2.058231 2.554827 2.080373 2.540475 3.369152 3.919009 2.526970 4.493771 3.940594 4.887959 3.868084 4.757900 4.869842 0.000000 4.987538 2.924721 7.493234 8.858149 2.155958 2.737805 2.172090 4.253614 2.760392 3.426716 1.091126 4.942935 5.270754 2.188830 3.933187 6.339490 6.601577 3.465194 7.058362 3.740200 0.000000 6.839564 7.432737 2.909248 4.992797 2.471982 3.993724 5.091894 2.166237 2.641945 6.375343 5.296719 1.094067 3.432244 6.666337 7.557815 2.179285 3.916404 7.696878 3.440178 4.438426 4.596133 0.000000 3.740340 7.852413 5.722848 4.924755 4.088028 2.683382 3.919902 2.203258 2.863828 4.373237 5.106132 3.453042 1.095761 6.305788 5.749732 3.915750 2.152196 6.612183 3.420565 2.020350 5.255265 4.353710 0.000000 2.905820 4.964288 11.051044 11.127110 6.410587 4.608609 3.461700 7.024792 5.929490 2.167494 3.935212 8.306577 7.088013 3.419084 1.093206 9.440902 8.394077 2.180835 9.482320 4.618347 5.026271 8.513422 6.315505 0.000000 5.941219 10.196193 4.977884 2.880465 5.837170 5.010598 6.340236 3.448734 4.764127 6.811496 7.458634 3.915915 2.180497 8.724015 8.192953 3.431283 1.093519 9.080946 2.166605 4.384888 7.443908 5.009700 2.481021 8.695250 0.000000 4.976258 2.922323 11.543684 12.265091 6.340795 5.367166 3.956333 7.753493 6.360280 3.427623 3.460007 8.827833 8.227155 2.184250 2.183815 10.140342 9.626581 1.092590 10.501124 5.831293 4.365892 8.730131 7.674366 2.524198 10.146759 0.000000 0.5035574 0.0982297 0.0828489 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= 216 216 216 216 216 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 10440 NPrTT= 51137 LenC2= 8225 LenP2D= 25426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2468.26438255838 -2467.53662486893 0.727757689447 -2468.24779677372 -0.711171904788 -2468.59700989479 -0.349213121070 -2468.62072541574 -0.023715520949 -2468.63003565217 -0.009310236425 -2468.63117909700 -0.001143444838 -2468.63132435491 -0.000145257905 -2468.63134915928 -0.000024804368 -2468.63135789565 -0.000008736369 -2468.63136179686 -0.000003901219 -2468.63150895871 -0.000147161847 -2468.63150885217 0.000000106541 -2468.63150884150 0.000000010666 -2468.63150940990 -0.000000568394 -2468.63150945442 -0.000000044520 -2468.63150945826 -0.000000003839 -2468.63150945832 -0.000000000059 -2468.63150945842 -0.000000000106 -2468.63150945847 -0.000000000045 -2468.63150946 20 2.461848212718e+03 -9.335799856301e+03 2.655447820539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91223321e-01 1.55275137e+00 -5.59393815e-02 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 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022296847 0.038829777 -0.004855824 -0.018438801 -0.038620250 0.004961228 0.027296124 -0.023439136 -0.010835879 0.036786819 0.009346583 -0.000232187 -0.016018418 -0.037925732 0.001686015 -0.002948789 0.006157154 -0.001876214 0.043658944 -0.017211273 0.003917628 0.003546483 0.014977760 -0.003335547 -0.012111734 0.015759150 -0.000709972 -0.029662988 -0.012120468 0.000880917 -0.026958502 -0.024965365 0.003082697 -0.000366229 -0.007729240 -0.002142206 0.008148032 0.013716116 0.003769731 0.013414568 0.032536788 -0.003996686 -0.005026753 0.003622590 -0.000720578 -0.018070137 0.005691932 0.004160366 -0.006072462 0.008230738 0.004078835 -0.016676639 0.001092339 -0.000525655 -0.014342263 0.002353263 0.001709475 0.006573991 0.004054238 -0.002145759 0.013850321 -0.000287245 0.000322440 -0.002608786 -0.003319489 0.000166077 -0.005115077 0.002274652 0.002295715 -0.000881372 0.004801463 -0.000672003 0.004671696 0.003274503 0.000989142 -0.004944876 -0.001100848 0.000028244 0.043658944 0.014652202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2468.65797137883 -2468.65804711330 -0.000075734466 -2468.65804702443 0.000000088865 -2468.65819411608 -0.000147091645 -2468.65819290245 0.000001213624 -2468.65819454546 -0.000001643009 -2468.65819461805 -0.000000072590 -2468.65819464771 -0.000000029660 -2468.65819464895 -0.000000001241 -2468.65819464908 -0.000000000133 -2468.65819464907 0.000000000009 -2468.65819464909 -0.000000000020 -2468.65819465 12 2.460447244429e+03 -9.261644034633e+03 2.619148882527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V -100.738460 -100.729432 -100.724942 -100.713440 -18.766311 -14.072765 -10.038062 -10.002546 -9.999770 -9.996879 -9.993844 -9.986138 -9.959273 -9.953978 -9.953218 -9.948131 -9.947833 -9.940628 -9.935850 -9.217354 -9.208330 -9.203832 -9.192433 -7.042842 -7.034468 -7.030044 -7.029663 -7.029058 -7.020382 -7.019553 -7.018348 -7.015804 -7.015065 -7.004439 -7.003971 -0.981681 -0.900296 -0.854828 -0.834635 -0.811483 -0.799197 -0.792755 -0.766829 -0.726795 -0.711580 -0.697295 -0.678864 -0.629515 -0.592161 -0.589516 -0.573145 -0.550738 -0.518958 -0.495652 -0.472105 -0.465726 -0.454018 -0.444196 -0.430080 -0.421984 -0.418553 -0.414790 -0.409439 -0.393642 -0.389232 -0.374754 -0.371060 -0.366495 -0.353141 -0.351956 -0.336702 -0.319938 -0.317369 -0.306952 -0.303237 -0.299198 -0.284749 -0.279934 -0.278699 -0.257096 -0.246745 -0.240847 -0.235004 -0.224070 -0.110455 -0.079061 -0.068971 -0.062402 -0.059181 -0.050856 -0.025046 -0.015234 -0.001311 0.047043 0.065385 0.077950 0.091908 0.101365 0.124054 0.132488 0.133268 0.138265 0.155235 0.164200 0.177724 0.184706 0.187685 0.190279 0.207286 0.216808 0.230230 0.247575 0.250031 0.262567 0.270631 0.278080 0.284217 0.297201 0.305205 0.312512 0.317505 0.318846 0.321566 0.327134 0.334702 0.337073 0.343867 0.352322 0.358774 0.361523 0.366179 0.371662 0.373921 0.376701 0.383811 0.387423 0.395927 0.401422 0.410406 0.416739 0.440892 0.459867 0.463823 0.478008 0.480408 0.487812 0.499904 0.504871 0.506490 0.516830 0.557355 0.567989 0.582890 0.583807 0.596836 0.613118 0.623705 0.630940 0.643113 0.648505 0.673195 0.678116 0.680359 0.692662 0.695504 0.702086 0.707934 0.727479 0.742161 0.760466 0.777678 0.783844 0.832750 0.835636 0.841788 0.865941 0.891580 0.898366 0.906537 0.925675 0.938059 0.943794 0.970123 0.983962 1.011149 1.021136 1.044079 1.085748 1.117232 1.123313 1.149710 1.157861 1.175091 1.197262 1.243853 1.272921 1.326575 1.379661 1.401472 1.438236 1.701102 5.835585 5.837676 5.844243 5.865099 5.872071 5.876520 5.879467 5.894602 5.900495 5.901810 5.906053 5.937209 8.729123 8.801077 8.839537 8.887664 22.206612 22.277687 22.452457 22.494382 22.524905 22.550959 22.564966 22.621050 22.626313 22.656825 22.661068 22.743365 22.748173 31.481095 41.537348 217.624721 217.704551 217.745955 217.800836 137.016866 137.016853 137.016850 137.016868 29.117115 22.044100 15.956842 15.955939 15.955504 15.956413 15.955295 15.956125 15.953621 15.954524 15.954643 15.953363 15.954848 15.954895 15.953353 21.398336 21.398270 21.398288 21.398134 20.479768 20.478730 20.478662 20.496719 20.498212 20.497722 20.498321 20.478908 20.497826 20.498320 20.497613 20.497797 2.428731 2.092368 1.914022 1.990612 2.516698 2.705599 2.144209 2.551987 1.829643 1.879992 2.082493 2.324031 1.783642 1.589025 1.634449 1.697007 1.667770 1.577154 1.622006 1.457188 1.659215 1.619181 1.661082 1.597942 1.370078 1.474969 1.506831 1.891308 1.167983 2.095429 1.346580 1.699918 1.859594 1.687724 1.849920 1.680658 1.748219 1.831600 2.371619 1.932509 2.289833 1.901375 2.545456 2.409708 1.627887 1.893705 1.732714 2.383041 1.763272 1.779041 1.496545 1.535089 1.838159 2.510410 2.667558 2.756135 2.073916 2.932590 1.631616 1.852396 1.953304 1.331777 1.570493 1.679144 1.478094 1.512839 1.792840 1.205268 1.671931 1.603040 1.176910 1.256526 1.900657 1.542831 1.376975 1.289738 1.399356 1.663516 1.682213 1.345383 1.349015 1.636553 1.736564 1.504709 1.480622 1.532566 1.781578 1.507701 1.829953 2.212831 2.139331 1.652822 1.434314 2.038266 1.520757 1.700260 1.681603 1.840053 2.230575 2.246353 2.094066 1.693864 1.977457 2.157396 2.484863 2.188585 1.946898 1.850959 1.654074 2.279553 2.134064 2.576105 2.700982 2.648898 2.406343 2.366269 2.504414 3.014351 3.265612 2.756911 2.339769 3.123763 3.012938 2.666636 3.183920 2.993768 2.680651 3.201542 2.811208 2.793097 3.135366 2.766077 2.777943 2.756411 2.700697 2.809784 2.715929 2.835526 2.992149 2.699750 2.853931 2.819990 2.822358 2.737440 3.019012 2.987214 2.934966 2.982951 2.913457 3.100938 3.138804 3.047905 3.473330 2.922561 2.847592 2.977216 3.252808 3.622259 3.553455 3.293198 2.797404 2.899375 3.297399 3.198953 3.594688 5.088159 16.524495 16.518823 16.516734 16.518394 16.514678 16.576418 16.580362 16.517841 16.578451 16.578313 16.514264 16.511447 34.833425 34.866355 34.882535 34.910389 57.409247 57.407904 57.409175 57.406931 57.405770 57.407400 57.403046 57.394256 57.390216 57.398078 57.397360 57.383325 57.383614 80.071992 105.844207 561.854286 561.935461 561.990171 562.046452 2.460447244429D+03 PT2632.800S 2017-05-18T17:54:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H H 0.001003 0.010450 0.040820 0.044111 -0.239608 -0.495781 0.708274 0.344024 0.149597 -0.486176 -0.233500 -0.341895 -0.391847 -0.220959 -0.184811 -0.115898 -0.215463 -0.234480 -0.123986 0.316885 0.342849 0.300103 0.241004 0.258996 0.265636 0.260653 0.00000 -14.07277 -10.03806 -10.00255 -9.99977 -9.99688 -9.99384 -9.98614 -9.95927 -9.95398 -9.95322 -9.94813 -9.94783 -9.94063 -9.93585 -9.21735 -9.20833 -9.20383 -9.19243 -7.04284 -7.03447 -7.03004 -7.02966 -7.02906 -7.02038 -7.01955 -7.01835 -7.01580 -7.01507 -7.00444 -7.00397 -0.98168 -0.90030 -0.85483 -0.83464 -0.81148 -0.79920 -0.79275 -0.76683 -0.72680 -0.71158 -0.69729 -0.67886 -0.62952 -0.59216 -0.58952 -0.57314 -0.55074 -0.51896 -0.49565 -0.47210 -0.46573 -0.45402 -0.44420 -0.43008 -0.42198 -0.41855 -0.41479 -0.40944 -0.39364 -0.38923 -0.37475 -0.37106 -0.36650 -0.35314 -0.35196 -0.33670 -0.31994 -0.31737 -0.30695 -0.30324 -0.29920 -0.28475 -0.27993 -0.27870 -0.25710 -0.24675 -0.24085 -0.23500 -0.22407 -0.11045 -0.07906 -0.06897 -0.06240 -0.05918 -0.05086 -0.02505 -0.01523 -0.00131 0.04704 0.06538 0.07795 0.09191 0.10136 0.12405 0.13249 0.13327 0.13827 0.15524 0.16420 0.17772 0.18471 0.18768 0.19028 0.20729 0.21681 0.23023 0.24757 0.25003 0.26257 0.27063 0.27808 0.28422 0.29720 0.30521 0.31251 0.31751 0.31885 0.32157 0.32713 0.33470 0.33707 0.34387 0.35232 0.35877 0.36152 0.36618 0.37166 0.37392 0.37670 0.38381 0.38742 0.39593 0.40142 0.41041 0.41674 0.44089 0.45987 0.46382 0.47801 0.48041 0.48781 0.49990 0.50487 0.50649 0.51683 0.55736 0.56799 0.58289 0.58381 0.59684 0.61312 0.62370 0.63094 0.64311 0.64850 0.67320 0.67812 0.68036 0.69266 0.69550 0.70209 0.70793 0.72748 0.74216 0.76047 0.77768 0.78384 0.83275 0.83564 0.84179 0.86594 0.89158 0.89837 0.90654 0.92567 0.93806 0.94379 0.97012 0.98396 1.01115 1.02114 1.04408 1.08575 1.11723 1.12331 1.14971 1.15786 1.17509 1.19726 1.24385 1.27292 1.32658 1.37966 1.40147 1.43824 1.70110 5.83558 5.83768 5.84424 5.86510 5.87207 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0.00961 -0.00017 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97484 1.00984 1.08766 0.93666 1.79853 1.78607 1.80278 0.22750 0.22864 0.22780 0.87049 0.71041 0.91857 0.87841 0.65376 0.97958 0.74384 1.22401 0.97472 1.01013 1.08999 0.92915 1.79883 1.78624 1.80237 0.22751 0.22854 0.22784 0.87466 0.71376 0.91311 0.87536 0.64598 0.97498 0.74385 1.22400 0.97492 1.00978 1.09449 0.92225 1.79358 1.79221 1.80142 0.22779 0.22803 0.22772 0.80931 0.79071 0.90314 0.76322 0.74311 0.94492 0.74385 1.22400 0.97489 1.00984 1.09457 0.92158 1.78293 1.80191 1.80238 0.22871 0.22713 0.22762 0.67279 0.91574 0.91562 0.57050 0.91281 0.96126 1.13252 0.85918 0.97271 0.86942 1.31166 1.04245 1.02289 0.43745 0.22530 0.38173 1.15911 0.83112 0.82092 0.75535 0.96353 1.00891 1.15624 0.13823 0.17203 0.46936 1.17435 0.81407 0.76516 0.26314 0.82278 0.93537 0.82446 -0.10605 -0.34702 0.18993 1.17435 0.81389 0.75324 0.47523 0.89633 0.90963 0.80163 -0.06999 -0.23896 0.19378 1.17451 0.81398 0.78914 0.24895 0.89878 0.84743 0.74786 0.09048 0.06853 0.16932 1.17443 0.81390 0.73533 0.74956 0.91538 0.75891 0.87454 0.15735 -0.03549 0.26727 1.17432 0.81402 0.75096 0.54749 0.91463 0.93949 0.78119 -0.04950 0.17185 0.21667 1.17437 0.81396 0.75371 0.55874 0.89586 0.95707 0.76275 -0.00768 0.20477 0.20120 1.17437 0.81404 0.75064 0.56276 0.92536 0.91123 0.78026 0.12471 0.07712 0.22589 1.17449 0.81393 0.74767 0.67270 0.91684 0.79835 0.82113 -0.04506 -0.04281 0.25119 1.17438 0.81410 0.75601 0.51211 0.90246 0.94377 0.77185 -0.01773 0.11427 0.22528 1.17444 0.81392 0.73964 0.69499 0.87481 0.84149 0.83441 -0.00509 -0.10386 0.22329 1.17438 0.81406 0.75426 0.51901 0.90547 0.92937 0.78099 -0.02787 0.14913 0.21483 1.17436 0.81412 0.75286 0.52870 0.94976 0.88710 0.78355 0.16252 -0.02845 0.22775 1.17447 0.81394 0.74612 0.65953 0.78819 0.91730 0.83683 -0.00959 -0.06104 0.22104 0.48815 0.19016 0.49763 0.16190 0.50304 0.19315 0.51516 0.25678 0.50992 0.22816 0.50991 0.22534 0.50985 0.22436 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 24 25 26 Cl Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.059401 -0.041003 0.005553 0.011868 -0.255304 -0.474797 0.663818 0.290858 0.151014 -0.411182 -0.261113 -0.314761 -0.346380 -0.108434 -0.196486 -0.088047 -0.213644 -0.252269 -0.086792 0.321687 0.340477 0.303815 0.228058 0.261915 0.264756 0.265792 0.00000 -5.22841145e-01 1.68244811e+00 5.61481980e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3289 4.2764 0.1427 4.4804 -139.2194 -138.3831 -139.7717 -3.6789 1.8704 2.1973 -0.0947 0.7416 -0.6470 -3.6789 1.8704 2.1973 -210.8812 27.8106 8.0012 -5.4828 60.5824 2.9708 -20.5565 1.7180 4.9060 5.7857 -12182.5513 -2332.5589 -210.8904 -296.7031 63.8106 -82.9569 -2.6263 16.9510 -19.7371 -2418.8268 -2146.4583 -434.3401 5.4307 16.4882 -26.7501 0 -2468.6581946 3.755E-9 3.36E-5 -0.0703872,0.5513916,-0.4810044,-2.7351743,1.3905724,1.6336365 C01 [X(C13H7Cl4N1O1)] -0.5228411 1.6824481 0.0561482 @ -0.000029845 -0.000067787 0.000008373 0.000010369 0.000010158 -0.000003707 0.000046352 -0.000045950 -0.000016197 0.000053973 0.000024953 0.000000330 0.000007872 0.000018480 0.000012019 0.000028157 -0.000033602 0.000010431 0.000005085 -0.000042371 -0.000011852 0.000066473 0.000050843 0.000024265 -0.000085326 0.000014137 -0.000022107 0.000003246 0.000116321 -0.000012518 -0.000029740 0.000001095 0.000003113 0.000030134 -0.000045763 -0.000031097 -0.000038582 -0.000039870 -0.000010232 -0.000005653 0.000006557 -0.000003292 0.000028905 -0.000014461 0.000001308 -0.000066078 0.000107232 0.000026848 0.000035104 0.000017548 0.000003288 0.000010251 -0.000025450 0.000002052 -0.000090989 -0.000053499 0.000002374 0.000001162 0.000001877 0.000017697 0.000015606 0.000006156 0.000003660 -0.000003925 0.000014827 0.000004801 -0.000000135 -0.000004009 -0.000012225 -0.000000459 -0.000005500 0.000001684 0.000001637 -0.000006087 0.000000810 0.000006407 -0.000005836 0.000000175 327.95719999999983 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000052216 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7Cl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.95719999999983 0 1 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14361.inp" -scrdir="/scratch/" chk=000052216-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052216 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 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000125 0.000037 0.015772 0.004378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.826779e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.3897169184 236 532 236 84 84 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 26 26 26 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 0 0 0 327.95719999999983 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422829 0.000000 8.940590 10.339678 0.000000 8.493031 11.772705 3.288355 0.000000 5.340980 5.049087 5.347548 6.844545 0.000000 3.015131 5.270299 6.465224 6.902394 2.348157 0.000000 2.815784 4.103522 7.744252 8.313861 2.968094 1.412230 0.000000 4.958567 7.150718 4.101491 4.635653 2.424392 2.452475 3.819425 0.000000 4.374176 5.645807 5.244792 6.141163 1.268207 1.397640 2.526196 1.507605 0.000000 1.836197 4.586674 8.890335 9.085197 4.376364 2.441351 1.424087 4.863624 3.778387 0.000000 4.131260 2.775040 8.142629 9.174765 2.881272 2.496446 1.422935 4.545614 3.058746 2.437649 0.000000 6.328799 7.858863 2.772082 4.117650 2.827797 3.704905 4.984681 1.416523 2.485912 6.140817 5.468260 0.000000 4.619544 8.056579 4.628251 4.092639 3.710904 2.931629 4.314931 1.419983 2.589011 5.028001 5.334384 2.447101 0.000000 4.603383 1.819448 9.531402 10.552327 4.237496 3.754347 2.435755 5.934080 4.457714 2.767227 1.404403 6.870659 6.645905 0.000000 2.792457 4.094605 10.181374 10.483255 5.378022 3.744676 2.477794 6.194517 4.994949 1.401798 2.842094 7.425592 6.419109 2.419887 0.000000 7.212848 9.259070 1.807276 2.813806 4.226111 4.882727 6.235227 2.448171 3.793756 7.286243 6.828815 1.404885 2.821168 8.232304 8.623084 0.000000 5.777419 9.430965 4.121052 2.773185 4.864009 4.330143 5.718653 2.453332 3.865597 6.381775 6.726060 2.822572 1.408900 8.049792 7.778330 2.445188 0.000000 4.115634 2.783758 10.484900 11.173253 5.333255 4.274602 2.863788 6.665165 5.285055 2.432120 2.473159 7.756845 7.141083 1.408176 1.413567 9.058654 8.541950 0.000000 6.979459 9.970274 2.811473 1.804890 5.072446 5.136498 6.545925 2.831045 4.336275 7.391914 7.372802 2.442602 2.442428 8.754182 8.780278 1.413782 1.410898 9.408764 0.000000 2.421016 6.128697 6.584807 6.548304 3.234583 1.024417 2.058230 2.554827 2.080373 2.540475 3.369151 3.919008 2.526971 4.493772 3.940594 4.887958 3.868084 4.757900 4.869842 0.000000 4.987538 2.924721 7.493234 8.858149 2.155959 2.737805 2.172090 4.253614 2.760391 3.426716 1.091126 4.942935 5.270754 2.188829 3.933187 6.339490 6.601577 3.465194 7.058362 3.740199 0.000000 6.839564 7.432737 2.909248 4.992797 2.471981 3.993724 5.091894 2.166237 2.641945 6.375343 5.296719 1.094067 3.432245 6.666338 7.557816 2.179285 3.916404 7.696878 3.440178 4.438426 4.596133 0.000000 3.740340 7.852413 5.722848 4.924756 4.088028 2.683382 3.919902 2.203259 2.863829 4.373236 5.106132 3.453042 1.095762 6.305789 5.749733 3.915750 2.152196 6.612183 3.420565 2.020350 5.255265 4.353711 0.000000 2.905820 4.964288 11.051044 11.127110 6.410587 4.608610 3.461699 7.024792 5.929489 2.167494 3.935212 8.306577 7.088013 3.419083 1.093206 9.440901 8.394077 2.180834 9.482320 4.618347 5.026270 8.513422 6.315505 0.000000 5.941219 10.196194 4.977884 2.880465 5.837170 5.010598 6.340236 3.448735 4.764128 6.811496 7.458634 3.915915 2.180497 8.724016 8.192954 3.431283 1.093520 9.080947 2.166606 4.384888 7.443908 5.009701 2.481022 8.695250 0.000000 4.976257 2.922324 11.543684 12.265091 6.340796 5.367167 3.956333 7.753494 6.360280 3.427623 3.460008 8.827833 8.227156 2.184250 2.183815 10.140342 9.626581 1.092590 10.501124 5.831294 4.365892 8.730132 7.674366 2.524198 10.146760 0.000000 C13H7Cl4NO 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 0 0 0 327.95719999999983 AuxInfo=1/0/N:13,18,17,15,12,11,8,14,19,10,16,7,9,2,4,1,3,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:26ClClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s5s6s8;s1s7;s7;s8;s8;s2s11;s10;s3s12;s13;s14s15;s4s16s17;s6;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5035574 0.0982297 0.0828489 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= 10440 NPrTT= 51137 LenC2= 8225 LenP2D= 25426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2468.32560238788 -2467.56605101224 0.759551375641 -2468.31134601989 -0.745295007654 -2468.61700938984 -0.305663369946 -2468.64279502675 -0.025785636913 -2468.65614173377 -0.013346707014 -2468.65782188849 -0.001680154727 -2468.65801211549 -0.000190226993 -2468.65804872052 -0.000036605032 -2468.65805510348 -0.000006382958 -2468.65805816626 -0.000003062785 -2468.65818946811 -0.000131301849 -2468.65818691864 0.000002549471 -2468.65819015526 -0.000003236618 -2468.65819008033 0.000000074931 -2468.65819021531 -0.000000134987 -2468.65819022808 -0.000000012766 -2468.65819022820 -0.000000000118 -2468.65819022828 -0.000000000080 -2468.65819022828 -0.000000000001 -2468.65819023 20 2.460447281705e+03 -9.261644134354e+03 2.619148945503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 402653184 MDV= 11401722 LenX= 11401722 LenY= 11345585 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726621. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.58D-14 1.23D-09 XBig12= 7.13D+02 1.34D+01. AX will form 78 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.58D-14 1.23D-09 XBig12= 1.49D+02 2.21D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.58D-14 1.23D-09 XBig12= 7.72D-01 1.32D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.58D-14 1.23D-09 XBig12= 2.11D-03 4.91D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.58D-14 1.23D-09 XBig12= 7.50D-07 8.99D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 22 vectors produced by pass 5 Test12= 1.58D-14 1.23D-09 XBig12= 1.04D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.23D-09 XBig12= 2.84D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.168 -8.799 210.921 -2.533 -4.349 71.911 548.093 -16.363 461.657 -7.017 -11.528 107.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.900S 2017-05-18T18:02:11.000+02:00 -100.73846 -100.72943 -100.72494 -100.71344 -18.76631 -14.07277 -10.03806 -10.00255 -9.99977 -9.99688 -9.99384 -9.98614 -9.95927 -9.95398 -9.95322 -9.94813 -9.94783 -9.94063 -9.93585 -9.21736 -9.20833 -9.20383 -9.19243 -7.04284 -7.03447 -7.03004 -7.02966 -7.02906 -7.02038 -7.01955 -7.01834 -7.01580 -7.01506 -7.00444 -7.00397 -0.98168 -0.90030 -0.85483 -0.83463 -0.81148 -0.79920 -0.79275 -0.76683 -0.72679 -0.71158 -0.69729 -0.67886 -0.62951 -0.59216 -0.58952 -0.57314 -0.55074 -0.51896 -0.49565 -0.47210 -0.46573 -0.45402 -0.44420 -0.43008 -0.42198 -0.41855 -0.41479 -0.40944 -0.39364 -0.38923 -0.37475 -0.37106 -0.36650 -0.35314 -0.35196 -0.33670 -0.31994 -0.31737 -0.30695 -0.30324 -0.29920 -0.28475 -0.27993 -0.27870 -0.25710 -0.24675 -0.24085 -0.23501 -0.22407 -0.11045 -0.07906 -0.06897 -0.06240 -0.05918 -0.05085 -0.02504 -0.01523 -0.00131 0.04704 0.06539 0.07795 0.09191 0.10137 0.12405 0.13249 0.13327 0.13827 0.15524 0.16420 0.17773 0.18471 0.18768 0.19028 0.20728 0.21680 0.23023 0.24759 0.25003 0.26257 0.27063 0.27808 0.28422 0.29720 0.30521 0.31251 0.31751 0.31885 0.32157 0.32714 0.33471 0.33707 0.34387 0.35232 0.35878 0.36152 0.36618 0.37167 0.37393 0.37670 0.38382 0.38743 0.39593 0.40142 0.41040 0.41674 0.44090 0.45987 0.46383 0.47801 0.48041 0.48781 0.49991 0.50488 0.50649 0.51683 0.55735 0.56799 0.58289 0.58381 0.59683 0.61312 0.62370 0.63094 0.64312 0.64851 0.67319 0.67811 0.68036 0.69266 0.69550 0.70208 0.70793 0.72748 0.74215 0.76047 0.77768 0.78384 0.83275 0.83564 0.84179 0.86594 0.89158 0.89837 0.90653 0.92568 0.93807 0.94379 0.97013 0.98396 1.01116 1.02113 1.04408 1.08575 1.11723 1.12332 1.14971 1.15786 1.17509 1.19726 1.24386 1.27293 1.32658 1.37966 1.40147 1.43824 1.70110 5.83559 5.83767 5.84424 5.86510 5.87206 5.87652 5.87947 5.89460 5.90049 5.90181 5.90605 5.93721 8.72912 8.80108 8.83954 8.88766 22.20661 22.27769 22.45246 22.49438 22.52491 22.55096 22.56497 22.62105 22.62631 22.65683 22.66107 22.74337 22.74817 31.48109 41.53735 217.62472 217.70455 217.74595 217.80084 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 24 25 26 Cl Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.059394 -0.041001 0.005549 0.011870 -0.255278 -0.474803 0.663780 0.290894 0.150969 -0.411208 -0.261048 -0.314740 -0.346416 -0.108417 -0.196480 -0.088030 -0.213628 -0.252282 -0.086818 0.321690 0.340475 0.303804 0.228057 0.261913 0.264750 0.265792 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 18 19 Cl Cl Cl Cl O N C C C C C C C C C C C C C -0.059394 -0.041001 0.005549 0.011870 -0.255278 -0.153113 0.663780 0.290894 0.150969 -0.411208 0.079427 -0.010936 -0.118359 -0.108417 0.065433 -0.088030 0.051122 0.013510 -0.086818 0.00000 4.88961448e-01 1.69333816e+00 -2.52827128e-02 3.34168092e+02 -8.79929491e+00 2.10921011e+02 -2.53255600e+00 -4.34866924e+00 7.19114120e+01 -6.2219 -5.4284 -1.0955 -0.0029 -0.0021 -0.0018 15.1868 27.3400 45.2713 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 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|A|A|A|A|A|A|A|A|A 15.1715 27.3373 45.2690 81.9833 88.7067 99.0892 131.5894 146.2206 163.2800 186.8803 225.1958 239.6490 268.9199 285.1218 308.1520 311.7809 324.5819 416.5392 426.0300 439.8096 443.3972 448.6431 506.2111 512.5195 546.2401 577.6318 594.2622 659.7899 674.1953 688.8078 692.3382 719.1000 741.6475 755.2202 797.8747 817.9549 881.4474 891.5070 921.7510 928.1274 936.8825 948.7662 1003.0567 1006.9449 1078.1767 1096.7189 1119.9749 1136.7085 1161.4175 1223.7972 1239.1496 1257.5456 1279.7229 1362.7905 1369.4942 1385.8285 1407.9177 1438.7388 1459.1098 1508.7555 1556.5747 1573.0808 1591.5891 1600.3423 1610.4490 3132.6519 3167.7163 3169.2047 3174.2883 3187.2416 3191.6733 3493.0345 11.8829 10.7205 13.3029 8.2546 8.0982 9.8947 13.7886 13.8673 6.0546 27.3773 5.8963 11.9552 9.9176 8.0528 18.6408 7.6247 9.7283 6.2029 10.0296 3.5401 3.4753 5.0883 9.1737 7.0515 6.4109 4.3202 6.9284 7.0861 1.5540 4.5005 7.1549 3.1675 3.2686 7.9111 1.3258 1.4921 7.1993 6.1232 1.3712 1.4933 1.3493 1.3756 5.6993 6.9083 1.8491 2.8425 2.5569 1.4267 1.5251 1.8572 1.6792 1.6425 1.9102 4.3682 7.0393 4.9757 4.0872 2.6039 2.8044 2.5856 8.0818 4.8652 6.3704 7.5447 5.4157 1.0903 1.0893 1.0924 1.0953 1.0976 1.0937 1.0758 0.0016 0.0047 0.0161 0.0327 0.0375 0.0572 0.1407 0.1747 0.0951 0.5633 0.1762 0.4045 0.4226 0.3857 1.0429 0.4367 0.6039 0.6341 1.0725 0.4035 0.4026 0.6034 1.3850 1.0913 1.1270 0.8493 1.4416 1.8175 0.4162 1.2581 2.0207 0.9650 1.0593 2.6585 0.4973 0.5882 3.2956 2.8673 0.6864 0.7579 0.6978 0.7296 3.3785 4.1270 1.2665 2.0144 1.8896 1.0862 1.2121 1.6388 1.5192 1.5304 1.8432 4.7798 7.7786 5.6302 4.7735 3.1758 3.5178 3.4678 11.5371 7.0934 9.5078 11.3846 8.2756 6.3041 6.4400 6.4645 6.5027 6.5696 6.5641 7.7338 0.1066 0.1934 0.0329 3.4554 2.1816 1.3364 0.5620 2.2836 1.1247 0.2112 2.2183 1.9307 2.4911 2.7741 0.5782 2.2120 3.0864 13.0431 1.5546 2.7362 24.9921 9.4880 18.8499 32.3090 9.9139 0.8559 4.5368 18.1497 33.3962 13.9366 13.2554 3.9682 56.7201 20.6379 44.8939 27.9786 5.6234 70.8800 21.7839 17.2895 9.6534 3.5968 62.2632 52.4631 23.0773 18.1844 23.7153 2.4439 11.9209 204.8130 6.2913 8.1836 105.9517 1.8602 145.2182 18.1290 114.0689 56.7988 108.7239 587.9493 56.9742 42.5841 51.8034 73.7412 122.2016 9.1051 0.3742 4.5600 2.1001 0.0142 22.9826 38.7952 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.04 0.04 -0.22 -0.03 -0.04 0.19 0.02 -0.11 -0.30 -0.02 0.00 0.22 -0.01 0.04 -0.03 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.01 0.04 0.03 0.00 0.04 -0.01 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.01 -0.13 -0.02 0.09 0.24 -0.01 -0.02 0.07 0.02 0.00 -0.10 0.00 -0.03 -0.08 -0.03 0.08 0.29 0.01 -0.02 -0.01 -0.02 0.02 0.13 0.03 0.04 -0.07 -0.02 0.00 0.11 0.02 -0.04 -0.28 -0.04 0.15 0.37 0.03 0.00 -0.16 -0.04 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