Gaussian 09 GINC-KIMIK2026 CBGUSER 000210695 EM64L-G09RevD.01 20-Nov-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 355.61749999999984 0 1 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14052.inp" -scrdir="/scratch/" chk=000210695.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 000210695 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 79 35 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 16 10 12 12 13 30 8 9 10 8 11 12 19 20 13 21 22 23 24 14 15 25 26 16 27 17 28 18 18 29 1.9016 1.7181 1.8309 1.7628 1.6411 1.4342 0.9772 1.4932 1.4961 1.4786 1.4995 1.4523 1.3593 1.1179 1.1265 1.5382 1.1112 1.1145 1.1097 1.1134 1.4024 1.406 1.1027 1.1113 1.3995 1.0908 1.3943 1.0934 1.3987 1.4021 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 13 8 8 9 8 8 11 6 6 6 7 7 19 6 6 6 13 13 21 3 3 3 6 6 23 7 7 14 3 3 4 5 5 5 9 9 25 11 11 16 11 11 17 2 2 14 15 15 18 1 1 16 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 30 9 10 10 11 12 12 7 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 14 15 15 4 7 7 9 25 26 25 26 26 16 27 27 17 28 28 14 18 18 18 29 29 16 17 17 107.4199 111.0129 112.851 110.9242 112.3941 116.51 121.9694 121.248 107.6867 113.9644 109.9498 108.0632 109.1128 107.9687 109.6204 113.1943 107.7517 110.1743 109.0661 106.9015 107.2734 108.9032 106.8259 115.4979 109.8718 108.1346 118.4658 120.5546 120.971 115.3992 119.8676 124.6383 110.4771 109.875 102.9865 111.5682 112.0625 109.5393 118.7899 121.0548 120.1444 119.3203 120.4984 120.1755 117.4211 121.7353 120.8436 120.3914 119.4595 120.1491 122.1029 118.2167 119.6804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 10 10 30 30 30 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 6 6 6 21 21 21 22 22 22 7 7 15 15 7 7 14 14 11 11 27 27 11 11 28 28 2 2 14 14 15 15 29 29 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 23 24 4 7 9 25 26 7 19 20 7 19 20 13 21 22 13 21 22 3 23 24 3 23 24 6 19 20 6 19 20 14 15 14 15 3 4 3 4 5 25 26 5 25 26 5 25 26 16 27 16 27 17 28 17 28 2 18 2 18 18 29 18 29 1 17 1 17 1 16 1 16 16.9127 -108.7486 134.683 -170.1205 13.2584 -74.9535 48.5681 165.2054 -153.4247 86.7148 -34.6503 79.4375 -40.423 -161.7881 66.9421 -56.4989 -174.4863 -166.7019 69.8571 -48.1304 -62.1438 59.4698 -177.9112 170.4682 -67.9183 54.7007 130.8978 -105.5688 11.5887 -43.1728 80.3605 -162.482 60.3662 -118.5792 -125.5172 55.5374 -0.414 -176.7036 -174.2067 9.5037 -85.8695 151.5942 28.3467 39.3308 -83.2055 153.547 156.3761 33.8398 -89.4077 -178.5795 2.62 0.3613 -178.4392 179.0177 -1.8603 0.0989 179.2209 179.6954 -0.3564 -1.4929 178.4553 -0.5716 179.4042 -179.6965 0.2793 -0.1176 179.8388 179.9365 -0.1071 -179.4638 0.578 0.5606 -179.3975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 10296 NPrTT= 49537 LenC2= 9077 LenP2D= 28267. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.62D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00366 0.00512 0.00759 0.00855 0.01122 0.01174 0.01451 0.01863 0.02065 0.02082 0.02089 0.02098 0.02102 0.02110 0.02127 0.02136 0.02392 0.04052 0.04233 0.04892 0.05248 0.05601 0.05862 0.06503 0.06674 0.07168 0.09278 0.09700 0.10242 0.11018 0.11759 0.11985 0.13250 0.14035 0.15726 0.15845 0.16010 0.16098 0.16936 0.17412 0.18071 0.19110 0.20337 0.22319 0.22831 0.23461 0.24171 0.24799 0.24970 0.25006 0.25064 0.25203 0.26259 0.28088 0.29212 0.30114 0.31365 0.31747 0.31939 0.32051 0.32273 0.32458 0.32598 0.32656 0.32889 0.32967 0.33467 0.34369 0.34443 0.34734 0.35740 0.37726 0.40002 0.40949 0.41683 0.42539 0.45033 0.45470 0.45598 0.45741 0.47081 0.51965 0.52893 RFO step: Lambda=-9.92304643D-08. 1 2 3 0.00169768 0.00000125 0.00000000 0.00000100 0.00000067 0.00000067 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 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.67801 3.42301 3.76160 3.47792 3.21692 2.77181 1.87150 2.74313 2.80752 2.71313 2.88620 2.73362 2.62586 2.09012 2.07785 2.90822 2.09416 2.10635 2.07775 2.07826 2.67019 2.67710 2.09779 2.08349 2.66599 2.06676 2.65815 2.06503 2.66524 2.67554 2.06630 1.80615 1.91135 2.05506 1.95923 2.01787 2.02071 2.14406 2.11523 1.97728 1.88497 1.92347 1.89974 1.87022 1.90738 1.98090 1.86214 1.94864 1.91360 1.88468 1.87080 1.94570 1.83456 1.82583 1.95106 1.95782 1.94126 2.07871 2.11311 2.08963 2.00835 2.08515 2.18966 1.98750 1.94400 1.82261 1.88358 1.94446 1.87925 2.09360 2.10713 2.08217 2.09295 2.09481 2.09530 2.05320 2.12503 2.10494 2.10524 2.09567 2.08227 2.13002 2.07319 2.07998 0.36548 -1.75151 2.48519 -3.10936 0.02393 -0.86217 1.27276 -2.98693 -1.11815 3.05945 0.97698 1.29032 -0.81527 -2.89774 -0.72894 -2.83844 1.40611 -3.11339 1.06030 -0.97834 -1.00396 1.04374 -3.04506 1.42106 -2.81442 -0.62003 2.39324 -1.79274 0.26803 -0.83316 1.26406 -2.95837 0.88834 -2.18983 -2.16997 1.03505 0.19036 -2.96046 -3.04051 0.09186 -0.83027 -2.99811 1.22553 1.25000 -0.91784 -2.97737 -3.00038 1.11497 -0.94457 -3.07210 0.09509 0.00694 -3.10906 3.07806 -0.08084 0.00028 3.12457 3.13967 -0.00801 -0.02715 3.10836 -0.00654 3.13935 -3.13083 0.01506 -0.00681 3.13704 3.14113 0.00180 -3.13390 0.00550 0.00342 -3.14036 -0.00002 0.00000 0.00003 0.00000 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0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00017 0.00019 0.00011 0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00009 0.00009 0.00005 -0.00009 0.00001 0.00000 -0.00010 0.00000 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00017 -0.00010 0.00004 -0.00004 -0.00007 -0.00008 0.00003 0.00001 0.00017 0.00000 -0.00001 -0.00008 -0.00001 -0.00008 0.00030 -0.00002 -0.00010 0.00006 -0.00013 -0.00013 -0.00001 -0.00008 0.00011 -0.00007 0.00008 -0.00003 -0.00002 0.00004 -0.00002 -0.00016 0.00011 0.00005 0.00007 -0.00008 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00007 -0.00004 0.00001 0.00004 -0.00005 -0.00006 -0.00004 0.00010 0.00004 -0.00004 0.00000 0.00006 0.00003 -0.00009 0.00103 0.00118 0.00119 -0.00086 -0.00104 -0.00074 -0.00077 -0.00083 -0.00019 -0.00020 -0.00010 -0.00030 -0.00032 -0.00021 0.00055 0.00031 0.00053 0.00065 0.00041 0.00063 -0.00047 -0.00063 -0.00066 -0.00054 -0.00070 -0.00073 0.00086 0.00092 0.00078 0.00029 0.00035 0.00021 -0.00070 -0.00069 -0.00015 -0.00014 0.00048 0.00028 -0.00012 -0.00032 -0.00049 -0.00043 -0.00045 -0.00029 -0.00022 -0.00024 -0.00048 -0.00042 -0.00043 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00009 0.00003 0.00018 -0.00004 0.00001 0.00016 0.00003 0.00008 -0.00001 -0.00005 -0.00011 -0.00004 0.00007 0.00003 0.00004 -0.00007 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00023 -0.00002 0.00015 0.00018 0.00020 -0.00019 -0.00004 -0.00005 -0.00007 -0.00004 0.00007 0.00012 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0.00038 0.00041 -0.00127 -0.00101 -0.00102 -0.00107 -0.00082 -0.00082 -0.00138 -0.00113 -0.00113 -0.00032 -0.00019 0.00011 0.00024 0.00033 0.00034 -0.00011 -0.00009 0.00002 -0.00004 -0.00010 -0.00017 0.00004 0.00000 0.00003 -0.00001 0.00007 -0.00009 0.00014 -0.00002 -0.00013 0.00002 -0.00010 0.00006 3.67785 3.42320 3.76197 3.47799 3.21699 2.77203 1.87153 2.74315 2.80757 2.71299 2.88618 2.73364 2.62583 2.09017 2.07790 2.90805 2.09420 2.10638 2.07775 2.07826 2.67024 2.67709 2.09775 2.08347 2.66596 2.06674 2.65814 2.06502 2.66522 2.67557 2.06631 1.80600 1.91149 2.05508 1.95935 2.01797 2.02083 2.14390 2.11520 1.97740 1.88490 1.92342 1.89973 1.87033 1.90727 1.98121 1.86218 1.94856 1.91352 1.88468 1.87057 1.94567 1.83432 1.82593 1.95125 1.95787 1.94116 2.07879 2.11313 2.08956 2.00810 2.08532 2.18973 1.98749 1.94380 1.82278 1.88360 1.94452 1.87922 2.09357 2.10732 2.08201 2.09296 2.09490 2.09519 2.05311 2.12495 2.10511 2.10536 2.09555 2.08228 2.13015 2.07325 2.07978 0.36628 -1.75077 2.48609 -3.11080 0.02253 -0.86114 1.27366 -2.98608 -1.11866 3.05891 0.97665 1.29015 -0.81547 -2.89772 -0.72846 -2.83807 1.40676 -3.11327 1.06031 -0.97804 -1.00407 1.04342 -3.04531 1.42124 -2.81445 -0.62000 2.39372 -1.79227 0.26842 -0.83359 1.26361 -2.95889 0.88619 -2.19240 -2.17121 1.03338 0.19169 -2.95909 -3.04013 0.09227 -0.83154 -2.99913 1.22451 1.24893 -0.91865 -2.97820 -3.00176 1.11385 -0.94570 -3.07241 0.09490 0.00704 -3.10883 3.07839 -0.08050 0.00018 3.12448 3.13970 -0.00805 -0.02724 3.10819 -0.00650 3.13935 -3.13080 0.01506 -0.00674 3.13695 3.14127 0.00178 -3.13403 0.00553 0.00333 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.006205 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263904e-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 R28 R29 R30 R31 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 16 10 12 12 13 30 8 9 10 8 11 12 19 20 13 21 22 23 24 14 15 25 26 16 27 17 28 18 18 29 1.9463 1.8114 1.9906 1.8404 1.7023 1.4668 0.9904 1.4516 1.4857 1.4357 1.5273 1.4466 1.3895 1.106 1.0996 1.539 1.1082 1.1146 1.0995 1.0998 1.413 1.4167 1.1101 1.1025 1.4108 1.0937 1.4066 1.0928 1.4104 1.4158 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 13 8 8 9 8 8 11 6 6 6 7 7 19 6 6 6 13 13 21 3 3 3 6 6 23 7 7 14 3 3 4 5 5 5 9 9 25 11 11 16 11 11 17 2 2 14 15 15 18 1 1 16 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 30 9 10 10 11 12 12 7 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 14 15 15 4 7 7 9 25 26 25 26 26 16 27 27 17 28 28 14 18 18 18 29 29 16 17 17 103.4845 109.5122 117.7463 112.2558 115.6152 115.7783 122.8456 121.1939 113.2898 108.0008 110.2067 108.8468 107.1557 109.2848 113.4973 106.6929 111.6489 109.641 107.9844 107.1888 111.4807 105.1125 104.6124 111.7877 112.1748 111.2257 119.1014 121.0725 119.7268 115.0699 119.47 125.4582 113.8756 111.383 104.4279 107.9211 111.4091 107.6734 119.9545 120.7297 119.2998 119.917 120.0239 120.0517 117.6394 121.7555 120.6041 120.6212 120.0731 119.3052 122.0409 118.7848 119.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 12 10 10 30 30 30 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 6 6 6 21 21 21 22 22 22 7 7 15 15 7 7 14 14 11 11 27 27 11 11 28 28 2 2 14 14 15 15 29 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 23 24 4 7 9 25 26 7 19 20 7 19 20 13 21 22 13 21 22 3 23 24 3 23 24 6 19 20 6 19 20 14 15 14 15 3 4 3 4 5 25 26 5 25 26 5 25 26 16 27 16 27 17 28 17 28 2 18 2 18 18 29 18 29 1 17 1 17 1 16 1 20.9403 -100.3541 142.3907 -178.1534 1.3712 -49.3989 72.924 -171.1387 -64.065 175.2933 55.9768 73.9299 -46.7118 -166.0283 -41.7654 -162.6304 80.5641 -178.3843 60.7507 -56.0548 -57.5225 59.802 -174.4688 81.421 -161.2545 -35.5253 137.1223 -102.7164 15.3567 -47.7363 72.425 -169.5019 50.8982 -125.4677 -124.3302 59.3038 10.9069 -169.6218 -174.2084 5.2629 -47.5712 -171.7791 70.2179 71.6198 -52.5881 -170.591 -171.9089 63.8832 -54.1198 -176.0183 5.4481 0.3974 -178.1362 176.3598 -4.6317 0.0163 179.0249 179.8901 -0.4588 -1.5553 178.0957 -0.3749 179.8714 -179.3832 0.8632 -0.3903 179.7394 179.9733 0.103 -179.5593 0.3152 0.1962 -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|-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 0 0 0 0 355.61749999999984 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316338 0.000000 8.690578 7.686254 0.000000 6.777815 6.434041 2.877877 0.000000 7.233356 6.174323 5.732857 6.678967 0.000000 8.015095 6.935589 2.673195 4.440770 3.159305 0.000000 6.145288 5.117387 2.709568 2.660220 4.133151 2.416328 0.000000 6.927922 5.516488 3.041985 4.049002 3.022442 1.493177 1.499520 0.000000 8.692253 7.574782 4.056982 5.909503 2.442600 1.496051 3.723455 2.490528 0.000000 9.107139 7.870800 1.830857 4.409169 4.534753 1.478607 3.059356 2.448025 2.471829 0.000000 4.693181 3.974907 4.074156 3.054967 4.334142 3.591826 1.452345 2.510383 4.665967 4.469015 0.000000 6.962613 6.157500 1.762786 1.641077 5.265910 2.846939 1.359320 2.500953 4.329875 2.896867 2.450564 0.000000 7.935205 7.180198 5.102979 6.367445 1.434182 2.479824 4.073626 3.025134 1.538164 3.802424 4.573439 4.927095 0.000000 4.205534 2.669281 5.071125 4.081421 4.570330 4.446348 2.453111 3.077219 5.340403 5.325644 1.402432 3.538520 5.192601 0.000000 4.162165 4.517619 4.724586 3.204911 4.903486 4.318393 2.482427 3.586980 5.326264 5.254875 1.406038 3.077980 4.978103 2.444018 0.000000 2.898153 1.718059 6.370122 4.987364 5.305669 5.688325 3.732442 4.378808 6.467524 6.664774 2.411641 4.740904 6.064129 1.399530 2.800086 0.000000 2.846574 4.019775 6.097089 4.301162 5.600039 5.591320 3.751665 4.749442 6.459294 6.608008 2.416803 4.408115 5.889288 2.810531 1.394277 2.421627 0.000000 1.901574 2.726910 6.811519 5.087363 5.780727 6.178300 4.244250 5.075520 6.963674 7.221410 2.792197 5.099606 6.379121 2.433565 2.426484 1.398692 1.402083 0.000000 7.440686 5.553620 3.237027 4.440373 3.617419 2.198912 2.130203 1.117889 3.028950 2.632477 3.127630 2.938105 3.803697 3.328697 4.395625 4.683738 5.487238 5.610666 0.000000 6.385081 4.998540 4.129001 4.801709 2.126140 2.155522 2.150260 1.126457 2.581523 3.404953 2.538720 3.391405 2.558701 2.841393 3.518212 3.946656 4.458886 4.638057 1.815361 0.000000 9.122930 7.628244 4.557964 6.532048 2.568389 2.186872 4.210072 2.775440 1.111197 2.861040 5.152707 4.900790 2.186238 5.582353 6.008536 6.732397 7.089764 7.410805 2.923589 2.799539 0.000000 9.612032 8.649267 4.260148 6.381876 3.359654 2.120651 4.507142 3.429791 1.114548 2.610493 5.539359 4.860003 2.174440 6.341622 6.071467 7.476102 7.253224 7.884798 3.942414 3.656081 1.788044 0.000000 9.620465 8.016739 2.428992 5.031974 4.849040 2.197837 3.593185 2.779783 2.873499 1.109731 4.995945 3.529079 4.324652 5.618442 5.975839 6.999659 7.285846 7.734057 2.503601 3.712953 2.827629 3.080104 0.000000 9.932011 8.888008 2.402484 5.071659 5.021303 2.131956 3.994787 3.416780 2.688195 1.113431 5.360583 3.697686 4.026560 6.319094 5.970798 7.619851 7.335479 8.068348 3.701867 4.256186 3.188919 2.339952 1.800110 0.000000 8.731581 8.112717 5.978618 7.359149 2.085254 3.400338 5.154609 4.105812 2.197519 4.570019 5.631600 5.940533 1.102749 6.244690 5.924524 7.038744 6.765514 7.279956 4.829319 3.636783 2.701921 2.385771 5.067081 4.575748 0.000000 7.247563 6.900167 4.904573 5.763788 2.002041 2.556046 3.689422 3.032172 2.210213 3.948016 4.017869 4.490626 1.111292 4.825161 4.155478 5.604539 5.051668 5.709702 4.023902 2.600687 3.089041 2.743865 4.681051 4.183791 1.808522 0.000000 5.061781 2.799803 5.055033 4.485842 4.617562 4.439872 2.679786 2.957382 5.279910 5.176694 2.175991 3.754123 5.336496 1.090796 3.436263 2.163742 3.901084 3.419892 2.834123 2.806697 5.314222 6.318020 5.252420 6.241302 6.398157 5.186124 0.000000 5.006984 5.610882 4.407749 2.962963 5.174357 4.192938 2.717059 3.831272 5.237028 5.031804 2.175499 2.937958 4.942655 3.434458 1.093363 3.893418 2.161478 3.417853 4.750506 3.926879 6.067784 5.809501 5.898158 5.583366 5.814694 4.008476 4.340864 0.000000 2.942508 4.894763 6.772474 4.840519 6.306521 6.326012 4.633583 5.650719 7.153275 7.340606 3.407888 5.134042 6.481979 3.904393 2.154253 3.414867 1.093891 2.168656 6.464545 5.364245 7.874871 7.857542 8.106786 7.967149 7.263141 5.541550 4.994879 2.481856 0.000000 7.948966 6.642510 6.334496 7.490424 0.977236 3.732184 4.891950 3.630577 2.760618 4.966468 5.158984 6.015840 2.004243 5.245889 5.826746 5.973170 6.491819 6.558135 3.997105 2.794551 2.519349 3.594371 5.102890 5.414235 2.306309 2.837868 5.135670 6.133582 7.223796 0.000000 0.4015455 0.1253257 0.1093902 -14.03335 -9.99398 -9.98204 -9.97791 -9.97095 -9.96773 -9.96741 -9.96709 -9.95563 -9.93128 -9.92835 -9.92407 -9.19879 -7.70521 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6.815659 4.805959 5.743106 1.466778 2.529593 3.502911 2.939147 1.538964 3.836542 3.887209 4.385325 0.000000 4.265705 2.764487 5.168912 4.175198 4.820499 4.402088 2.465234 3.017082 4.970509 5.262945 1.413003 3.568590 4.657970 0.000000 4.233985 4.630516 4.839329 3.296426 4.937794 4.526916 2.492966 3.657480 4.436365 5.365707 1.416661 3.131740 4.109545 2.447181 0.000000 2.947881 1.811378 6.491428 5.107859 5.569126 5.673078 3.759265 4.336804 6.056565 6.625865 2.444910 4.797184 5.472404 1.410783 2.819920 0.000000 2.906302 4.127321 6.228471 4.413845 5.674853 5.769470 3.774106 4.801554 5.629029 6.705146 2.444026 4.477629 5.019116 2.818880 1.406633 2.437335 0.000000 1.946321 2.821237 6.952009 5.217633 5.966591 6.266594 4.279235 5.087885 6.349158 7.258569 2.834381 5.175542 5.639984 2.450608 2.451948 1.410387 1.415836 0.000000 7.463437 5.515230 3.322345 4.483960 3.937638 2.079137 2.155790 1.106046 3.430421 2.533327 3.116327 2.946353 3.955533 3.265657 4.427465 4.629231 5.505550 5.599396 0.000000 6.391724 4.915163 4.208546 4.880265 2.474380 2.102089 2.128947 1.099551 2.764262 3.336604 2.513031 3.415584 2.581796 2.720904 3.563634 3.846966 4.481416 4.607050 1.798793 0.000000 9.175486 8.458487 4.027315 5.992121 2.877700 2.093113 4.139052 3.395517 1.108180 2.709059 5.118636 4.498761 2.177834 6.029951 5.527834 7.121882 6.704836 7.428202 4.151648 3.649541 0.000000 8.052504 7.717114 3.138213 4.445937 3.445733 2.161359 3.023449 2.984302 1.114630 2.754939 3.922510 3.178031 2.161037 5.103670 4.087496 6.157429 5.348684 6.272188 3.935073 3.390065 1.789001 0.000000 9.571006 7.840311 2.512452 5.071084 4.828200 2.107616 3.529117 2.682682 3.407081 1.099498 4.902929 3.512415 4.624482 5.443734 5.976215 6.839580 7.266239 7.649369 2.339112 3.611816 3.598024 3.816921 0.000000 10.051932 8.850789 2.505263 5.315435 4.652399 2.112510 4.012142 3.365802 2.612796 1.099765 5.394378 3.824631 4.104899 6.266343 6.128087 7.598462 7.483365 8.141284 3.591381 4.194740 2.415616 2.829483 1.814921 0.000000 7.684355 7.649276 5.503682 6.388518 2.138012 3.454830 4.424097 4.014022 2.156874 4.621505 4.725261 5.165301 1.110100 5.574387 4.669490 6.258566 5.475598 6.224754 5.042486 3.680778 2.437544 2.490586 5.498126 4.681692 0.000000 6.165348 5.939317 4.823326 5.168996 2.042765 2.895388 2.976112 2.789890 2.196066 4.213125 3.009974 3.986804 1.102533 3.798278 3.093106 4.496244 3.924904 4.560836 3.859103 2.309505 3.100141 2.475033 4.967961 4.682345 1.786349 0.000000 5.114821 2.861533 5.141794 4.569731 4.936873 4.301607 2.696932 2.850857 5.155215 5.050720 2.184506 3.772903 4.992938 1.093685 3.444016 2.167172 3.912166 3.434350 2.729436 2.634069 6.137893 5.440848 5.013325 6.110976 6.011444 4.309286 0.000000 5.076000 5.723151 4.521926 3.032249 5.119463 4.506493 2.727231 3.949355 4.177778 5.221714 2.179512 2.993170 4.025256 3.437998 1.092768 3.912631 2.170779 3.440900 4.817916 4.028073 5.208155 3.581975 5.979667 5.837647 4.411721 3.129569 4.350108 0.000000 2.984605 4.992265 6.914806 4.958415 6.324907 6.558453 4.660412 5.725403 6.223547 7.482989 3.436334 5.215585 5.556563 3.912306 2.171565 3.425792 1.093439 2.171568 6.499358 5.413679 7.255360 5.826068 8.131459 8.175963 5.821897 4.483380 5.005526 2.501840 0.000000 8.444539 7.421962 5.827216 7.294845 0.990356 3.030909 4.759494 3.593839 2.645866 4.249333 5.259333 5.733817 2.025493 5.639910 5.808897 6.472522 6.623583 6.931290 4.235995 3.089236 2.618319 3.687680 4.706494 4.409088 2.494668 2.876715 5.638839 5.916116 7.272082 0.000000 0.4123206 0.1224710 0.1111592 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10296 NPrTT= 49537 LenC2= 9117 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.95D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 221 221 221 221 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1879.30179298865 -1879.32101038372 -0.019217395072 -1879.50355125256 -0.182540868842 -1879.48438982706 0.019161425499 -1879.53177201031 -0.047382183249 -1879.54758407709 -0.015812066781 -1879.54782804056 -0.000243963470 -1879.54791440352 -0.000086362952 -1879.54792305803 -0.000008654516 -1879.54792401264 -0.000000954611 -1879.54792418645 -0.000000173804 -1879.54792419039 -0.000000003940 -1879.54792419149 -0.000000001105 -1879.54792419162 -0.000000000131 -1879.54792419162 0.000000000005 -1879.54792419 15 1.865166148183e+03 -7.768331868090e+03 2.355899940907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 939524096 MDV= 592566136 LenX= 592566136 LenY= 592513254 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.93351039e+00 -1.38431779e+00 1.09444039e+00 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 35 17 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015006738 -0.010881104 -0.001572231 -0.022552416 -0.012539829 0.038232108 0.009732260 0.038072887 -0.008903825 -0.035505923 0.023598176 -0.025451412 -0.021894373 -0.013184726 0.013131563 0.010856387 -0.002817043 0.020874999 -0.000753890 -0.026102040 0.010554362 -0.004229163 -0.006928554 -0.007610754 0.001665922 0.003039204 -0.018738915 0.015968570 -0.017883004 0.000342979 0.010785358 0.010177468 0.003279159 0.004963200 -0.013633740 0.012388854 0.002588494 0.002158488 -0.008713583 0.005332859 0.002792370 -0.003950056 0.005640850 0.002650380 -0.005625756 0.013108407 0.006330707 -0.017946704 -0.000233805 -0.001746476 -0.010413312 0.003268384 0.002693735 -0.003887473 0.004777060 0.001268859 -0.001183332 0.003429622 0.015339962 -0.004636197 0.000610633 -0.000923311 0.003525153 -0.005062921 0.001461125 0.001363723 -0.000939657 -0.002665157 0.003385299 -0.005722499 -0.002228388 0.002721303 0.004826932 0.000285560 -0.003695304 0.009672137 0.005245526 0.000841026 0.000227251 0.000805670 0.001426734 0.000026551 0.000066302 0.001378987 -0.000684394 -0.000954366 0.000860683 0.005104902 -0.003498681 0.008021920 0.038232108 0.011526867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1879.57956236516 -1879.57957640202 -0.000014036859 -1879.57957536472 0.000001037300 -1879.57957702510 -0.000001660386 -1879.57957702674 -0.000000001639 -1879.57957704624 -0.000000019495 -1879.57957704679 -0.000000000548 -1879.57957704680 -0.000000000017 -1879.57957704688 -0.000000000074 -1879.57957705 9 1.864310501070e+03 -7.755579196735e+03 2.349712537756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 939524096 MDV= 592566136 LenX= 592566136 LenY= 592513254 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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 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10PX 10PY 10PZ 4 S 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 N 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 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 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 N 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21510 0.78674 1.08356 1.19340 1.37558 0.30440 0.40461 0.51798 0.01413 0.01634 0.02529 0.74384 1.22400 0.97491 1.00974 1.09324 0.92661 1.79668 1.80242 1.78818 0.22770 0.22740 0.22838 0.84699 0.91848 0.73887 0.83319 0.94980 0.67649 0.74113 1.22721 0.97942 1.00679 1.09132 0.84509 1.79070 1.79983 1.80263 0.21219 0.21098 0.21051 0.59865 0.71274 0.74931 0.36676 0.68038 0.71342 0.74105 1.22734 0.97774 1.00891 1.07192 0.88075 1.79818 1.80185 1.79559 0.21180 0.21116 0.21232 0.68549 0.73206 0.64910 0.57861 0.74824 0.58268 1.13236 0.85950 0.94739 0.90556 1.09450 1.30284 1.03810 0.32578 0.51648 0.30820 1.15929 0.83101 0.82890 0.68848 0.97627 0.95100 1.12120 0.11387 0.07194 0.28103 1.15921 0.83102 0.81643 0.72743 1.00032 1.01866 1.04957 0.17180 0.11450 0.19496 1.17437 0.81412 0.73730 0.68713 0.77153 0.99487 0.83931 0.04693 0.24738 0.12100 1.17433 0.81424 0.73349 0.62470 0.91949 0.84957 0.86669 0.17119 0.04359 0.16759 1.17442 0.81414 0.72740 0.78208 0.90316 0.79281 0.89992 0.21812 0.09336 0.24716 1.17438 0.81405 0.76194 0.33712 0.81625 0.81384 0.93890 -0.06416 0.06958 -0.13281 1.17463 0.81410 0.77029 0.69148 0.86438 0.80511 0.82554 0.22117 0.25819 0.23582 1.17439 0.81422 0.74092 0.63204 0.96789 0.86661 0.75433 0.22241 0.11850 0.06677 1.17434 0.81401 0.75089 0.53688 0.85540 0.83733 0.93802 0.02332 0.16276 0.19904 1.17439 0.81404 0.75749 0.52187 0.87831 0.81021 0.92527 0.17261 0.14176 0.14668 1.17445 0.81392 0.74159 0.69241 0.85612 0.87499 0.81549 0.04296 0.12032 -0.09063 1.17439 0.81408 0.75643 0.52280 0.85950 0.83202 0.92298 0.01317 0.14486 0.11205 1.17448 0.81398 0.73936 0.70793 0.80493 0.81304 0.91981 0.08484 0.14473 0.02968 0.51386 0.22561 0.51030 0.17889 0.51438 0.26033 0.50769 0.25908 0.51260 0.19696 0.51187 0.22222 0.51332 0.27277 0.51738 0.23535 0.50980 0.22251 0.51084 0.20849 0.51095 0.23290 0.48760 0.16825 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 27 28 29 30 Br Cl S S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.062861 -0.006919 0.260923 0.085216 -0.430709 -0.022969 -0.083910 -0.433951 -0.364883 -0.652552 0.470913 -0.660709 -0.358085 -0.291985 -0.342620 -0.041608 -0.152271 -0.232775 0.260531 0.310806 0.225285 0.233231 0.290445 0.265908 0.213908 0.247275 0.267688 0.280665 0.256149 0.344142 0.00000 2.38357985e+00 -9.11975061e-01 4.61478561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0585 -2.3180 1.1730 6.5920 -122.8838 -154.6399 -135.5166 -3.5529 4.6955 15.7638 14.7963 -16.9598 2.1636 -3.5529 4.6955 15.7638 209.9224 55.9969 12.7394 29.5470 15.4043 4.3311 25.9102 13.9698 13.0972 3.6899 -5570.8533 -3364.5383 -1293.1086 -1151.3331 139.5326 -1111.4114 371.2266 77.0632 323.6750 -1442.6484 -1209.2266 -768.3541 127.3710 59.4402 -372.2460 0 -1879.579577 6.094E-9 2.305E-5 11.0006744,-12.6092214,1.608547,-2.6415099,3.4910222,11.7200044 C01 [X(C11H12Br1Cl1N2O1S2)] 2.3835798 -0.9119751 0.4614786 @ 0.000005898 0.000030073 -0.000016421 -0.000004742 -0.000001989 -0.000006754 -0.000011087 0.000023721 -0.000008603 -0.000006243 0.000026152 0.000016354 0.000034296 -0.000046339 0.000010138 0.000030785 0.000070748 -0.000001000 -0.000010268 -0.000034160 -0.000008303 -0.000011568 0.000009562 -0.000016720 -0.000041397 -0.000053821 0.000041924 -0.000010398 -0.000059550 0.000027743 0.000001334 0.000001915 -0.000003525 0.000026609 -0.000001364 0.000018171 -0.000023213 0.000025702 -0.000080553 0.000015526 0.000008992 -0.000004120 0.000001115 0.000035148 -0.000002885 0.000019694 0.000023222 -0.000010177 0.000007704 0.000031033 0.000015109 -0.000053868 -0.000030487 -0.000005609 0.000008286 -0.000012141 0.000016962 0.000002462 -0.000020456 0.000015999 0.000010516 -0.000017326 -0.000011707 0.000022344 0.000003705 0.000000751 0.000014729 0.000000900 0.000008939 0.000010410 -0.000015511 0.000023042 -0.000016662 -0.000008879 0.000000214 0.000005603 0.000000801 -0.000018713 -0.000021360 -0.000015274 0.000005345 -0.000005826 0.000012116 -0.000005343 0.000000587 0.000025001 -0.000014902 -0.000001264 -0.000011495 0.000014644 355.61749999999984 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210695 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12BrClN2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.61749999999984 0 1 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31380.inp" -scrdir="/scratch/" chk=000210695-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 000210695 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 79 35 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000069 0.088905 0.030782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.9765584269 229 511 229 78 78 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 30 30 30 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 0 0 0 0 355.61749999999984 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398064 0.000000 8.880204 7.870012 0.000000 6.954242 6.630561 2.990011 0.000000 7.461304 6.583170 5.647542 6.726353 0.000000 8.141012 6.894320 2.848976 4.715711 2.935142 0.000000 6.224855 5.221167 2.798986 2.751938 4.160969 2.488573 0.000000 6.977159 5.497253 3.151430 4.164651 3.164259 1.451602 1.527313 0.000000 8.127156 7.453958 3.516282 5.088448 2.519356 1.485676 3.103256 2.514444 0.000000 9.185814 7.829420 1.990555 4.609442 4.314412 1.435727 3.075339 2.397318 2.472420 0.000000 4.780219 4.091997 4.160657 3.132174 4.456467 3.670808 1.446571 2.519309 4.017762 4.481028 0.000000 7.087266 6.283346 1.840437 1.702321 5.253788 3.032722 1.389544 2.562354 3.597104 3.009658 2.470947 0.000000 7.239760 6.815659 4.805959 5.743106 1.466777 2.529592 3.502911 2.939147 1.538963 3.836542 3.887209 4.385325 0.000000 4.265706 2.764486 5.168912 4.175198 4.820499 4.402088 2.465235 3.017083 4.970510 5.262946 1.413003 3.568591 4.657971 0.000000 4.233986 4.630516 4.839329 3.296426 4.937793 4.526916 2.492966 3.657479 4.436365 5.365708 1.416661 3.131740 4.109545 2.447181 0.000000 2.947883 1.811378 6.491428 5.107858 5.569126 5.673077 3.759265 4.336804 6.056565 6.625865 2.444910 4.797184 5.472404 1.410783 2.819919 0.000000 2.906302 4.127321 6.228471 4.413846 5.674852 5.769470 3.774106 4.801554 5.629029 6.705147 2.444026 4.477629 5.019116 2.818880 1.406633 2.437335 0.000000 1.946321 2.821238 6.952010 5.217634 5.966591 6.266594 4.279235 5.087886 6.349159 7.258570 2.834382 5.175542 5.639984 2.450609 2.451948 1.410388 1.415836 0.000000 7.463438 5.515231 3.322345 4.483959 3.937638 2.079136 2.155790 1.106046 3.430421 2.533327 3.116327 2.946354 3.955533 3.265658 4.427465 4.629231 5.505550 5.599397 0.000000 6.391725 4.915163 4.208546 4.880265 2.474381 2.102089 2.128947 1.099551 2.764263 3.336604 2.513031 3.415584 2.581796 2.720904 3.563633 3.846966 4.481416 4.607050 1.798793 0.000000 9.175487 8.458487 4.027315 5.992122 2.877699 2.093114 4.139052 3.395518 1.108180 2.709060 5.118636 4.498762 2.177833 6.029951 5.527834 7.121882 6.704836 7.428202 4.151649 3.649541 0.000000 8.052504 7.717114 3.138213 4.445937 3.445732 2.161360 3.023448 2.984302 1.114630 2.754939 3.922510 3.178031 2.161036 5.103670 4.087496 6.157428 5.348684 6.272188 3.935073 3.390065 1.789002 0.000000 9.571007 7.840311 2.512452 5.071084 4.828200 2.107616 3.529117 2.682683 3.407081 1.099498 4.902929 3.512416 4.624482 5.443734 5.976215 6.839580 7.266239 7.649370 2.339112 3.611816 3.598025 3.816921 0.000000 10.051933 8.850789 2.505263 5.315435 4.652399 2.112511 4.012142 3.365802 2.612796 1.099766 5.394378 3.824631 4.104899 6.266344 6.128087 7.598462 7.483365 8.141285 3.591381 4.194740 2.415617 2.829483 1.814922 0.000000 7.684355 7.649276 5.503682 6.388518 2.138012 3.454830 4.424097 4.014022 2.156875 4.621506 4.725261 5.165301 1.110100 5.574387 4.669490 6.258566 5.475597 6.224754 5.042486 3.680779 2.437544 2.490586 5.498127 4.681692 0.000000 6.165349 5.939317 4.823326 5.168996 2.042764 2.895388 2.976113 2.789890 2.196066 4.213125 3.009974 3.986804 1.102533 3.798278 3.093106 4.496244 3.924903 4.560836 3.859103 2.309505 3.100141 2.475033 4.967962 4.682346 1.786349 0.000000 5.114822 2.861532 5.141795 4.569731 4.936873 4.301607 2.696933 2.850858 5.155216 5.050720 2.184506 3.772904 4.992939 1.093685 3.444016 2.167171 3.912166 3.434351 2.729436 2.634068 6.137893 5.440848 5.013325 6.110977 6.011444 4.309285 0.000000 5.076000 5.723151 4.521926 3.032249 5.119463 4.506493 2.727231 3.949355 4.177779 5.221715 2.179512 2.993170 4.025256 3.437999 1.092769 3.912631 2.170780 3.440900 4.817916 4.028073 5.208156 3.581975 5.979668 5.837647 4.411721 3.129570 4.350108 0.000000 2.984605 4.992264 6.914806 4.958415 6.324907 6.558452 4.660412 5.725403 6.223547 7.482990 3.436334 5.215584 5.556562 3.912306 2.171565 3.425792 1.093439 2.171567 6.499359 5.413679 7.255360 5.826067 8.131459 8.175963 5.821896 4.483380 5.005525 2.501840 0.000000 8.444539 7.421961 5.827215 7.294845 0.990356 3.030909 4.759494 3.593839 2.645866 4.249333 5.259333 5.733817 2.025493 5.639910 5.808896 6.472521 6.623582 6.931290 4.235994 3.089236 2.618318 3.687680 4.706493 4.409088 2.494668 2.876714 5.638839 5.916116 7.272082 0.000000 C11H12BrClN2OS2 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 0 0 0 0 355.61749999999984 AuxInfo=1/0/N:15,17,9,13,14,8,10,11,18,16,12,1,2,6,7,5,4,3/CRV:1.3,2.3,5.3,8.3,9.3,10.3,11.3,17.1/rA:30BrClSS1ONNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s3s6;s7;s3s4s7;s5s9;s11;s11;s2s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4123206 0.1224710 0.1111592 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= 10296 NPrTT= 49537 LenC2= 9117 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 5.95D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1879.34814971333 -1879.32710608704 0.021043626289 -1879.49292117233 -0.165815085287 -1879.46949767764 0.023423494695 -1879.55035549017 -0.080857812532 -1879.57876709231 -0.028411602146 -1879.57927439179 -0.000507299480 -1879.57956898913 -0.000294597341 -1879.57960059467 -0.000031605531 -1879.57960607120 -0.000005476533 -1879.57960653630 -0.000000465098 -1879.57960656307 -0.000000026777 -1879.57960656814 -0.000000005068 -1879.57960656850 -0.000000000359 -1879.57960656856 -0.000000000055 -1879.57960656855 0.000000000007 -1879.57960657 16 1.864310560900e+03 -7.755579049448e+03 2.349712323553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041718. IVT= 179053 IEndB= 179053 NGot= 939524096 MDV= 592565764 LenX= 592565764 LenY= 592512882 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523563 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352871934. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.27D-14 1.08D-09 XBig12= 5.88D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.27D-14 1.08D-09 XBig12= 1.47D+02 2.70D+00. 90 vectors produced by pass 2 Test12= 1.27D-14 1.08D-09 XBig12= 1.90D+00 2.43D-01. 90 vectors produced by pass 3 Test12= 1.27D-14 1.08D-09 XBig12= 2.74D-03 5.16D-03. 78 vectors produced by pass 4 Test12= 1.27D-14 1.08D-09 XBig12= 5.49D-07 7.16D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.08D-09 XBig12= 5.06D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.08D-09 XBig12= 5.87D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.130 3.286 171.157 -6.411 20.641 151.781 510.436 -9.918 361.663 -18.866 83.318 299.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2444.700S 2017-11-20T20:11:50.000+01:00 -100.71942 -88.10204 -88.04370 -18.78080 -14.07011 -14.04665 -10.01026 -9.99194 -9.99189 -9.98421 -9.97982 -9.97759 -9.97108 -9.96043 -9.94277 -9.94055 -9.93648 -9.19835 -7.70264 -7.64563 -7.02446 -7.01032 -7.00970 -5.72577 -5.72049 -5.71287 -5.66920 -5.66196 -5.65660 -0.94981 -0.92699 -0.88031 -0.83609 -0.78290 -0.76907 -0.74410 -0.71887 -0.70120 -0.69066 -0.66041 -0.65308 -0.61030 -0.58854 -0.58446 -0.55749 -0.52002 -0.49408 -0.48602 -0.47373 -0.45500 -0.45187 -0.43906 -0.43479 -0.42605 -0.41954 -0.40882 -0.40440 -0.38116 -0.37926 -0.37317 -0.36101 -0.35908 -0.35290 -0.33465 -0.33144 -0.31398 -0.30791 -0.29943 -0.29532 -0.28829 -0.25966 -0.24778 -0.24285 -0.24090 -0.22576 -0.21341 -0.19781 -0.18312 -0.08402 -0.06990 -0.06772 -0.05539 -0.02462 -0.01345 -0.00400 0.01837 0.04727 0.04744 0.04974 0.05516 0.06240 0.06677 0.07380 0.08164 0.09128 0.09356 0.10640 0.10890 0.12010 0.12465 0.13309 0.14839 0.15743 0.15993 0.16192 0.17240 0.17790 0.18561 0.19153 0.20059 0.22379 0.22456 0.23707 0.25420 0.26581 0.27381 0.27990 0.29088 0.29639 0.29902 0.31196 0.32033 0.32804 0.33520 0.33666 0.34405 0.34895 0.35211 0.35896 0.37205 0.37319 0.37900 0.39666 0.39968 0.40524 0.40757 0.41169 0.41512 0.41978 0.43177 0.45178 0.45802 0.48348 0.48508 0.49858 0.51009 0.51364 0.53208 0.53898 0.54952 0.57754 0.58397 0.59997 0.60356 0.61618 0.62226 0.63435 0.63760 0.66567 0.67048 0.69431 0.70692 0.71930 0.73685 0.74419 0.77322 0.79334 0.79725 0.82483 0.82754 0.84069 0.85116 0.87202 0.88102 0.91603 0.92575 0.93241 0.95347 0.96584 0.98673 1.00944 1.02609 1.03034 1.04756 1.07012 1.07796 1.12502 1.13704 1.15059 1.17013 1.20611 1.21354 1.27546 1.31117 1.34258 1.42957 1.45296 1.49086 1.65386 5.11436 5.12861 5.14475 5.19119 5.19532 5.21516 5.86493 5.89149 5.90666 7.33030 7.47267 7.64057 8.87619 22.25811 22.41668 22.44736 22.49947 22.52419 22.54139 22.57110 22.58581 22.61592 22.66173 22.75164 31.47770 31.50829 41.45992 191.56313 191.73190 217.73853 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 27 28 29 30 Br Cl S S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.062878 -0.006897 0.260848 0.085391 -0.430715 -0.022958 -0.083632 -0.433801 -0.364933 -0.652592 0.470626 -0.660951 -0.358063 -0.291970 -0.342497 -0.041756 -0.152278 -0.232660 0.260469 0.310777 0.225299 0.233224 0.290453 0.265943 0.213911 0.247276 0.267672 0.280641 0.256170 0.344127 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 Br Cl S S O N N C C C C C C C C C C C 0.062878 -0.006897 0.260848 0.085391 -0.086588 -0.022958 -0.083632 0.137446 0.093589 -0.096196 0.470626 -0.660951 0.103123 -0.024298 -0.061856 -0.041756 0.103891 -0.232660 0.00000 -1.63838049e+00 1.96163032e+00 -4.40109685e-01 2.93129728e+02 3.28564059e+00 1.71156743e+02 -6.41066939e+00 2.06410834e+01 1.51780742e+02 -12.4073 -5.0407 -1.4974 -0.0010 0.0022 0.0026 16.9747 25.6740 32.8954 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 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|A|A|A|A|A|A|A|A|A|A|A|A 14.4058 25.5921 32.7178 57.1043 61.9423 84.4358 120.4582 129.8413 143.8923 150.0490 163.5081 194.5421 245.6094 265.5222 289.4805 292.5820 310.0832 331.7954 357.8955 392.1152 413.0040 433.4126 436.6337 450.9932 456.9392 524.5060 535.8678 557.5077 579.2124 621.4792 649.4511 674.9821 699.0635 789.6480 812.0253 831.2094 852.7270 867.7152 892.1889 914.0526 952.4158 957.9372 977.5661 993.9671 1029.0249 1050.8119 1059.7270 1106.2743 1114.4965 1141.3863 1146.8434 1187.9931 1190.1315 1239.3020 1245.2035 1255.0271 1276.1882 1290.4763 1325.9597 1349.9739 1355.3962 1377.6352 1382.6215 1388.6451 1399.7381 1450.9120 1453.1058 1471.3679 1475.1747 1491.8690 1559.8579 1586.7448 2921.7164 2975.3590 3005.2320 3008.0773 3049.3633 3076.1156 3107.9123 3136.6891 3163.5101 3168.7108 3183.3830 3570.0429 6.4080 9.3924 6.4180 6.8680 6.1586 8.5415 4.4754 4.1761 4.8850 11.0488 10.4208 6.8671 7.3921 1.9181 9.6948 1.8164 2.6514 6.9193 7.4923 4.8132 8.6872 2.5720 4.0440 4.0757 5.7287 5.9024 8.8083 5.8447 2.9165 5.6263 6.8886 7.3141 3.5756 2.8507 1.5283 4.4863 2.2362 1.6114 2.0062 2.7818 1.3883 2.7283 3.1625 5.0910 1.7884 2.5192 2.2486 2.2336 2.0273 1.4742 1.5975 1.5932 1.6783 1.2798 1.1796 1.3746 1.9436 2.4684 1.3620 2.3373 2.4290 2.2788 1.7421 1.3562 1.7668 1.2022 2.2581 1.0837 1.0995 1.0789 8.2866 6.6721 1.0656 1.0700 1.0849 1.0733 1.0566 1.0957 1.1021 1.1128 1.0887 1.0926 1.0975 1.0662 0.0008 0.0036 0.0040 0.0132 0.0139 0.0359 0.0383 0.0415 0.0596 0.1466 0.1641 0.1531 0.2627 0.0797 0.4787 0.0916 0.1502 0.4488 0.5654 0.4360 0.8731 0.2847 0.4543 0.4884 0.7047 0.9567 1.4903 1.0703 0.5765 1.2803 1.7119 1.9633 1.0295 1.0473 0.5937 1.8262 0.9580 0.7148 0.9409 1.3693 0.7420 1.4751 1.7806 2.9635 1.1157 1.6389 1.4878 1.6106 1.4837 1.1315 1.2379 1.3248 1.4006 1.1581 1.0776 1.2756 1.8651 2.4219 1.4109 2.5096 2.6292 2.5481 1.9621 1.5408 2.0395 1.4912 2.8092 1.3823 1.4097 1.4147 11.8795 9.8976 5.3595 5.5811 5.7727 5.7218 5.7885 6.1088 6.2721 6.4507 6.4195 6.4635 6.5531 8.0066 0.2485 0.9664 1.3401 4.1089 0.3581 3.3143 3.1409 7.2350 8.9713 1.5105 1.5596 0.6908 5.2046 87.6919 9.5533 45.7004 45.9997 4.6053 5.6691 5.3962 9.4073 8.2300 5.2254 6.5182 14.5121 11.6783 13.0941 9.7478 20.8429 21.8836 24.0048 42.0911 6.2887 7.3476 22.8360 63.5665 29.3944 14.5772 6.4512 3.7568 4.3879 9.7634 84.6481 60.6783 119.1720 50.6231 5.4220 48.5298 46.1673 4.1606 11.8121 66.1907 63.9329 3.0731 21.6152 58.5860 12.5347 193.9855 47.4196 15.1351 0.5074 2.0807 8.2852 10.8679 92.1805 80.8369 133.7200 11.7772 12.5364 10.5621 42.2458 8.6317 27.1475 65.5835 28.2381 24.9742 31.6913 28.4356 5.4127 7.3421 2.1053 1.6471 1.5643 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