Gaussian 09 GINC-KIMIK2069 CBGUSER 000052215 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 329.1153999999998 0 1 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9289.inp" -scrdir="/scratch/" chk=000052215.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 000052215 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 11 19 7 5 6 7 9 10 11 12 8 13 14 15 24 16 25 17 18 26 21 27 22 28 19 29 19 30 20 31 20 32 33 23 34 23 35 36 1.7276 1.7209 1.2445 1.4443 1.4386 1.4271 1.3708 1.371 1.3743 1.376 1.454 1.395 1.395 1.3948 1.0825 1.3949 1.0828 1.3949 1.3949 1.086 1.3949 1.087 1.3949 1.0862 1.3949 1.087 1.395 1.0871 1.3949 1.0871 1.3948 1.0861 1.086 1.3947 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 5 5 6 4 4 9 4 4 11 3 3 4 7 7 13 5 5 15 5 5 16 1 1 6 6 6 18 8 8 21 8 8 22 9 9 19 10 10 19 11 11 20 12 12 20 2 2 15 17 17 18 13 13 23 14 14 23 21 21 22 4 4 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 6 7 7 9 10 10 11 12 12 4 8 8 13 14 14 15 24 24 16 25 25 6 17 17 18 26 26 21 27 27 22 28 28 19 29 29 19 30 30 20 31 31 20 32 32 15 16 16 18 33 33 23 34 34 23 35 35 22 36 36 119.1764 119.1664 121.6571 118.2191 118.2238 123.5571 120.0031 117.0769 122.92 123.0358 117.2434 119.6734 120.0024 120.0065 119.9911 118.2249 124.6405 117.1314 118.2274 125.1099 116.3487 122.9742 118.4718 118.554 118.5178 121.9675 119.5136 120.0076 120.6365 119.3559 119.9972 120.8267 119.1655 120.0032 119.2367 120.76 119.9886 119.2588 120.7388 120.0079 120.9186 119.0735 120.008 119.9973 119.9947 120.0071 119.9942 119.9988 119.9923 120.0129 119.9948 119.9984 120.0026 119.9991 120.0025 119.9999 119.9971 120.0032 120.0082 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 3 3 4 4 7 7 14 14 7 7 13 13 5 5 24 24 5 5 25 25 1 1 6 6 6 6 26 26 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 34 14 14 35 35 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 18 21 21 21 21 22 22 22 22 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 9 10 9 10 11 12 11 12 3 8 3 8 15 24 15 24 16 25 16 25 1 17 1 17 18 26 18 26 13 14 13 14 21 27 21 27 22 28 22 28 19 29 19 29 19 30 19 30 20 31 20 31 20 32 20 32 23 34 23 34 23 35 23 35 2 16 2 16 2 15 2 15 18 33 18 33 17 33 17 33 22 36 22 36 21 36 21 36 -30.0006 150.0207 150.0117 -29.9669 -90.0597 90.0018 89.9276 -90.0108 -2.5752 180.0 177.4375 0.0126 -179.971 -0.6431 0.0065 179.3343 179.9809 -6.7065 0.0035 173.316 -0.0019 -179.9333 179.9328 0.0014 179.9352 0.3129 -0.0013 -179.6236 -87.5816 92.3944 89.9903 -90.0337 179.9814 0.0451 0.0054 -179.9309 -179.9814 -1.1721 -0.0054 178.8039 -0.0159 179.8583 -179.3945 0.4797 -0.004 178.6543 -173.9014 4.7569 -179.9342 0.0335 0.0004 179.9681 -0.0005 -179.9013 179.6313 -0.2695 -0.005 -179.9964 179.9321 -0.0593 0.0049 179.7567 -178.824 0.9278 179.9842 0.0155 0.112 -179.8567 -179.9741 -0.0054 1.3878 -178.6435 -0.0022 179.9678 -179.9705 -0.0005 0.0022 -179.9678 179.903 -0.067 0.0046 -179.9495 179.996 0.0419 -0.0045 179.9495 -179.7563 0.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 12890 LenP2D= 40799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00632 0.01374 0.01577 0.01922 0.02036 0.02092 0.02104 0.02136 0.02146 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02180 0.02181 0.02199 0.02216 0.02237 0.02278 0.02309 0.02332 0.02357 0.02416 0.02702 0.03471 0.04932 0.14002 0.14868 0.15906 0.15991 0.15995 0.15999 0.16000 0.16000 0.16005 0.16009 0.16013 0.16021 0.16030 0.18166 0.21793 0.21847 0.21996 0.22022 0.22078 0.22492 0.23273 0.23647 0.23855 0.24438 0.24776 0.24987 0.25029 0.25096 0.25695 0.28313 0.33115 0.34624 0.34983 0.35155 0.35159 0.35164 0.35188 0.35274 0.35277 0.35280 0.35285 0.35299 0.35366 0.35627 0.35796 0.36933 0.38673 0.39785 0.42222 0.42436 0.42533 0.42564 0.43076 0.43431 0.44957 0.46169 0.46349 0.46406 0.46433 0.46498 0.46519 0.47198 0.48408 0.48968 0.49169 0.50069 0.51912 0.61444 0.83982 RFO step: Lambda=-4.50319366D-08. 1 2 0.00070290 0.00000018 0.00000011 0.00000007 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 R32 R33 R34 R35 R36 R37 R38 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 A54 A55 A56 A57 A58 A59 A60 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.43829 3.44776 2.39116 2.73695 2.72689 2.69758 2.67649 2.67923 2.67991 2.68006 2.84230 2.68095 2.68150 2.66753 2.06747 2.66186 2.06310 2.65870 2.66511 2.06930 2.66460 2.06934 2.66743 2.06863 2.65719 2.06659 2.66266 2.06657 2.67211 2.06717 2.67144 2.06856 2.06880 2.67480 2.06999 2.67286 2.07011 2.07070 2.05118 2.09830 2.10912 2.09508 2.10138 2.08656 2.13299 2.09074 2.05886 2.11915 2.10989 2.05376 2.05233 2.14016 2.08620 2.10301 2.10011 2.08006 2.09919 2.09826 2.08569 2.09078 2.06676 2.12520 2.11151 2.06504 2.10664 2.09978 2.07243 2.11085 2.09459 2.09879 2.08928 2.07581 2.10241 2.10494 2.08033 2.10020 2.10264 2.08299 2.08979 2.11031 2.09384 2.09026 2.09900 2.08068 2.08110 2.12141 2.09374 2.08585 2.10359 2.09480 2.09258 2.09575 2.09918 2.08859 2.09540 2.09128 2.09620 2.09563 -0.47095 2.65079 2.43626 -0.72519 -1.18973 1.91381 2.18777 -0.99188 -0.19853 2.91383 2.70082 -0.47000 3.11381 -0.02803 -0.00809 3.13325 -3.12303 0.02883 -0.00120 -3.13251 -0.07310 3.10083 3.10588 -0.00338 -3.12019 0.02055 -0.01505 3.12569 -0.63008 2.40912 2.54058 -0.70340 3.07682 -0.04853 0.03433 -3.09102 -3.05522 0.05139 -0.01793 3.08868 0.01019 -3.13857 -3.13116 0.00327 0.00814 -3.14023 3.13953 -0.00884 -3.09666 0.03054 0.01302 3.14022 0.02366 -3.13158 -3.11707 0.01088 -0.02316 3.12910 3.10182 -0.02910 -0.00958 3.12611 -3.11637 0.01932 3.13902 -0.00311 0.00461 -3.13753 3.13503 -0.00602 0.00023 -3.14082 -0.00439 3.13492 -3.13142 0.00790 -0.01366 3.13023 -3.14154 0.00236 -0.00451 -3.13286 3.12639 -0.00195 0.02089 -3.13395 -3.11478 0.01357 0.00002 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00010 0.00006 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00011 0.00005 0.00006 -0.00006 0.00009 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00007 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00021 -0.00029 -0.00040 0.00006 0.00004 0.00027 0.00025 -0.00011 -0.00016 -0.00032 -0.00036 -0.00002 -0.00002 0.00009 0.00008 0.00004 -0.00003 -0.00006 -0.00013 0.00007 0.00009 0.00008 0.00011 -0.00004 0.00000 -0.00005 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-0.00003 0.00003 0.00014 0.00020 0.00000 0.00007 -0.00011 -0.00003 0.00010 0.00003 0.00002 -0.00006 0.00008 0.00006 0.00006 0.00008 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00006 -0.00001 0.00006 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00008 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00017 0.00029 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00012 0.00000 0.00012 -0.00007 0.00011 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00007 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00082 -0.00073 -0.00039 -0.00030 0.00036 0.00048 -0.00001 0.00011 -0.00033 -0.00039 0.00007 0.00001 0.00013 0.00018 0.00005 0.00009 -0.00013 -0.00005 -0.00005 0.00004 0.00036 0.00026 0.00023 0.00014 -0.00022 -0.00014 -0.00010 -0.00002 0.00044 0.00032 0.00050 0.00038 0.00005 -0.00012 0.00016 -0.00002 0.00002 0.00004 -0.00010 -0.00008 -0.00003 0.00012 -0.00007 0.00008 0.00003 0.00007 -0.00005 -0.00002 -0.00018 -0.00025 -0.00008 -0.00015 0.00001 -0.00011 -0.00007 -0.00019 -0.00011 -0.00003 0.00007 0.00014 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00018 -0.00014 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 0.00002 0.00005 0.00008 0.00017 0.00020 0.00000 0.00004 -0.00008 -0.00004 0.00006 0.00002 0.00003 -0.00001 3.43836 3.44783 2.39122 2.73703 2.72687 2.69757 2.67647 2.67919 2.67990 2.68009 2.84236 2.68094 2.68156 2.66753 2.06748 2.66187 2.06310 2.65869 2.66509 2.06930 2.66462 2.06935 2.66735 2.06861 2.65719 2.06658 2.66264 2.06657 2.67209 2.06715 2.67143 2.06854 2.06880 2.67476 2.06998 2.67289 2.07011 2.07069 2.05114 2.09813 2.10942 2.09512 2.10134 2.08656 2.13296 2.09078 2.05885 2.11903 2.10990 2.05388 2.05226 2.14027 2.08615 2.10302 2.10012 2.08005 2.09919 2.09834 2.08561 2.09079 2.06678 2.12518 2.11154 2.06503 2.10662 2.09981 2.07241 2.11085 2.09461 2.09876 2.08929 2.07582 2.10239 2.10495 2.08035 2.10016 2.10266 2.08301 2.08976 2.11031 2.09381 2.09024 2.09905 2.08068 2.08112 2.12138 2.09375 2.08582 2.10361 2.09480 2.09254 2.09579 2.09919 2.08859 2.09539 2.09126 2.09622 2.09563 -0.47177 2.65006 2.43588 -0.72548 -1.18937 1.91429 2.18776 -0.99176 -0.19886 2.91345 2.70089 -0.46999 3.11395 -0.02785 -0.00805 3.13334 -3.12317 0.02879 -0.00124 -3.13248 -0.07275 3.10108 3.10611 -0.00324 -3.12041 0.02041 -0.01515 3.12567 -0.62964 2.40944 2.54108 -0.70302 3.07687 -0.04865 0.03449 -3.09103 -3.05519 0.05143 -0.01803 3.08860 0.01016 -3.13845 -3.13123 0.00335 0.00817 -3.14016 3.13948 -0.00886 -3.09684 0.03029 0.01294 3.14007 0.02366 -3.13169 -3.11714 0.01069 -0.02327 3.12907 3.10190 -0.02896 -0.00959 3.12613 -3.11640 0.01932 3.13899 -0.00310 0.00442 -3.13767 3.13506 -0.00603 0.00022 -3.14087 -0.00440 3.13487 -3.13136 0.00792 -0.01361 3.13032 -3.14137 0.00256 -0.00452 -3.13282 3.12631 -0.00199 0.02095 -3.13393 -3.11475 0.01356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.002960 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.452861e-08 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 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 11 19 7 5 6 7 9 10 11 12 8 13 14 15 24 16 25 17 18 26 21 27 22 28 19 29 19 30 20 31 20 32 33 23 34 23 35 36 1.8195 1.8245 1.2653 1.4483 1.443 1.4275 1.4163 1.4178 1.4181 1.4182 1.5041 1.4187 1.419 1.4116 1.0941 1.4086 1.0917 1.4069 1.4103 1.095 1.41 1.095 1.4115 1.0947 1.4061 1.0936 1.409 1.0936 1.414 1.0939 1.4137 1.0946 1.0948 1.4154 1.0954 1.4144 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 5 5 6 4 4 9 4 4 11 3 3 4 7 7 13 5 5 15 5 5 16 1 1 6 6 6 18 8 8 21 8 8 22 9 9 19 10 10 19 11 11 20 12 12 20 2 2 15 17 17 18 13 13 23 14 14 23 21 21 22 4 4 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 6 7 7 9 10 10 11 12 12 4 8 8 13 14 14 15 24 24 16 25 25 6 17 17 18 26 26 21 27 27 22 28 28 19 29 29 19 30 30 20 31 31 20 32 32 15 16 16 18 33 33 23 34 34 23 35 35 22 36 36 117.5237 120.2237 120.8439 120.039 120.4003 119.551 122.2112 119.7906 117.9637 121.4186 120.8879 117.672 117.5897 122.622 119.5306 120.4939 120.3273 119.1789 120.2747 120.2217 119.501 119.7929 118.4169 121.7652 120.9805 118.3181 120.7015 120.3085 118.7417 120.9431 120.0111 120.2517 119.707 118.9351 120.4593 120.6043 119.1942 120.3323 120.4724 119.3463 119.7364 120.9121 119.9682 119.7631 120.264 119.214 119.2384 121.5476 119.9624 119.5105 120.527 120.0234 119.896 120.0778 120.2739 119.6677 120.0576 119.8215 120.1033 120.0708 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 3 3 4 4 7 7 14 14 7 7 13 13 5 5 24 24 5 5 25 25 1 1 6 6 6 6 26 26 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 34 14 14 35 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 18 21 21 21 21 22 22 22 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 9 10 9 10 11 12 11 12 3 8 3 8 15 24 15 24 16 25 16 25 1 17 1 17 18 26 18 26 13 14 13 14 21 27 21 27 22 28 22 28 19 29 19 29 19 30 19 30 20 31 20 31 20 32 20 32 23 34 23 34 23 35 23 35 2 16 2 16 2 15 2 15 18 33 18 33 17 33 17 33 22 36 22 36 21 36 21 -26.9836 151.8789 139.5875 -41.55 -68.1664 109.6531 125.3502 -56.8303 -11.375 166.9503 154.7454 -26.9292 178.4084 -1.606 -0.4637 179.5219 -178.9365 1.6521 -0.0685 -179.4799 -4.1886 177.6642 177.9539 -0.1934 -178.7739 1.1775 -0.8626 179.0889 -36.1009 138.0325 145.5644 -40.3021 176.2888 -2.7803 1.967 -177.1022 -175.051 2.9443 -1.0271 176.9682 0.5838 -179.8269 -179.402 0.1873 0.4663 -179.9221 179.8819 -0.5065 -177.4256 1.7496 0.7462 179.9215 1.3555 -179.4264 -178.5948 0.6233 -1.327 179.2843 177.7214 -1.6673 -0.5488 179.113 -178.555 1.1068 179.8526 -0.1784 0.2639 -179.7671 179.624 -0.345 0.013 -179.956 -0.2516 179.6177 -179.4169 0.4524 -0.7828 179.3493 -179.9969 0.1351 -0.2586 -179.4995 179.129 -0.1118 1.1968 -179.5621 -178.4636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.203321 0.000000 4.511758 6.462747 0.000000 3.040715 5.905848 2.349834 0.000000 3.636946 4.461548 2.818316 1.444301 0.000000 2.730882 6.725632 3.650065 1.438550 2.486200 0.000000 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5.047562 1.094060 3.443927 3.094025 2.987632 6.066066 5.511678 2.166900 3.920515 3.841289 3.766657 3.416123 4.131081 7.255442 6.806641 7.579092 0.000000 4.170928 4.963161 2.503998 2.717670 2.181800 4.072189 2.776457 4.009559 3.440822 1.091744 4.666792 5.184618 5.014937 4.562087 3.923690 2.165783 6.071176 6.481100 3.418869 6.856382 6.242493 5.879151 6.612803 4.351225 0.000000 4.971900 7.821878 3.727092 2.670312 3.639138 2.164216 2.920165 3.158988 3.837142 4.890531 3.418574 1.095028 3.630733 3.872916 5.176153 5.995538 3.919258 2.182895 6.096978 3.442429 4.593029 4.797444 5.101486 3.290259 5.209427 0.000000 6.599394 9.202040 2.645333 3.959293 5.026016 4.538081 2.668614 2.169312 6.036017 5.454245 5.759235 4.380974 1.095049 3.436324 7.214493 6.725771 6.652654 5.482148 7.493559 6.530345 2.185232 3.918767 3.445827 6.112913 5.045989 3.714212 0.000000 2.974122 8.376676 3.913636 2.822513 4.016140 2.740087 2.800376 2.185628 5.047399 4.564115 2.803046 3.622047 3.446253 1.094673 6.277403 5.894000 3.712402 4.352747 6.616695 4.395956 3.924332 2.173071 3.439708 5.127600 4.244744 4.143043 4.341500 0.000000 5.327400 2.926716 5.970059 4.659338 3.447682 4.924943 5.815783 7.132321 2.180286 3.925546 5.172912 5.484213 8.156383 7.638417 1.093592 3.446555 5.909153 6.200349 2.176891 6.387290 9.446354 9.008389 9.828690 2.499397 5.017259 5.678736 8.062034 7.135794 0.000000 5.513120 2.927707 4.635502 4.660686 3.443925 5.845177 5.073021 6.437434 3.920068 2.176217 6.244144 6.926941 7.404024 6.984949 3.445192 1.093581 7.553208 8.137406 2.178090 8.410497 8.689514 8.330759 9.103538 5.014060 2.498509 6.962898 7.280284 6.533006 4.346405 0.000000 2.889749 8.507758 6.933491 4.671669 5.228280 3.451858 5.750110 5.729780 5.133664 6.295303 2.168590 3.918199 6.915176 5.018724 6.122352 7.130652 1.093897 3.445675 7.037957 2.187533 7.406609 5.689964 6.865186 4.611177 6.696044 5.012995 7.626929 4.269720 6.403937 8.040145 0.000000 5.722614 9.453395 6.153456 4.646550 5.570625 3.448840 5.162887 4.986050 5.402177 6.946412 3.904186 2.172539 5.417452 5.114881 6.662211 7.966305 3.442121 1.094636 7.827201 2.180929 5.889695 5.629571 5.987536 4.499853 7.355739 2.512826 5.748242 5.245392 6.874740 9.002760 4.355157 0.000000 4.952313 9.735618 7.422908 5.383838 6.170186 3.941397 6.248758 6.038571 5.909914 7.490909 3.425320 3.440575 6.849183 5.605811 7.043011 8.417974 2.173247 2.183841 8.205517 1.094762 7.201975 6.049545 6.833224 5.038506 7.937948 4.353427 7.448534 5.307230 7.174003 9.438716 2.515290 2.521423 0.000000 7.826199 11.538178 4.960831 5.845124 7.134143 6.026365 4.673686 3.444904 8.156881 7.612008 6.959593 5.723741 2.174352 3.925440 9.439251 8.964748 7.552759 6.404648 9.778914 7.297616 1.095392 3.442043 2.181165 8.097490 7.090088 5.270106 2.519249 5.019654 10.270861 9.492781 8.406642 6.506147 8.008002 0.000000 5.133611 10.867137 5.717215 5.129074 6.444069 4.816980 4.732777 3.442226 7.442442 6.974732 4.805627 5.175532 3.919646 2.173294 8.728210 8.330926 5.162971 5.489098 9.101739 5.490646 3.442048 1.095458 2.180076 7.376588 6.512039 5.589681 5.013782 2.496309 9.548742 8.900405 5.551062 6.092333 6.092558 4.348639 0.000000 7.252442 12.240350 6.121787 6.283168 7.682697 6.132826 5.430631 3.930127 8.718300 8.208790 6.585327 6.046738 3.440287 3.442860 10.057802 9.614640 6.942960 6.407529 10.438496 6.854407 2.181747 2.180472 1.095765 8.607588 7.663800 6.043248 4.353910 4.342885 10.889243 10.159162 7.545724 6.661676 7.410738 2.514022 2.512186 0.000000 0.3681629 0.1398550 0.1189274 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= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 12774 LenP2D= 40225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1780.15450672585 -1779.97808055811 0.176426167738 -1780.30974039321 -0.331659835099 -1780.44626175559 -0.136521362379 -1780.56095641635 -0.114694660764 -1780.56895223979 -0.007995823438 -1780.57179973596 -0.002847496169 -1780.57203776734 -0.000238031383 -1780.57207834604 -0.000040578691 -1780.57217814284 -0.000099796800 -1780.57218409558 -0.000005952749 -1780.57217978734 0.000004308245 -1780.57218665457 -0.000006867233 -1780.57218696766 -0.000000313090 -1780.57218697839 -0.000000010723 -1780.57218697908 -0.000000000691 -1780.57218697913 -0.000000000055 -1780.57218697913 0.000000000004 -1780.57218698 18 1.775293657395e+03 -8.366328893078e+03 2.721611125269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47168870e+00 -1.82252543e+00 3.36912547e-01 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009619050 0.017902886 -0.032466146 0.047151638 0.002402548 -0.000060158 0.017822572 0.029020699 0.002326671 -0.005811169 0.022193556 -0.005270814 -0.058254866 -0.004967470 0.000908521 0.017880539 0.046319028 0.006537088 0.015037792 -0.019400068 0.004701498 -0.010844139 -0.018617136 -0.002102655 0.024517119 -0.018259385 0.012686689 0.027427376 0.021902295 -0.023298335 -0.012915780 -0.029562296 0.003480131 -0.009449068 -0.018142110 0.020152176 -0.000252985 -0.000128467 0.012482045 -0.001016841 0.001872075 -0.012713853 0.007719815 -0.010189348 0.005272604 0.005065456 0.008209826 -0.004440389 -0.005297043 -0.010975980 -0.009519711 -0.002708872 -0.005912969 0.014644674 -0.028417805 -0.000993241 0.001951348 -0.003716537 -0.008273993 0.000082689 -0.004094243 0.001058773 0.009527309 -0.005016134 0.001214361 -0.008602642 -0.013444025 -0.001158140 -0.000439726 -0.007437578 -0.003151344 0.000766879 -0.006507272 0.000514491 0.003028615 0.002596492 0.006124846 0.001555490 0.004439135 0.000274652 0.004552670 0.004629452 -0.000734813 -0.004324745 0.004574880 -0.002942491 0.001595812 0.003838067 0.003169531 -0.001956658 -0.000404658 -0.000335445 -0.005700579 -0.001397256 -0.002679152 0.005379465 -0.002662389 -0.005353140 -0.000862566 -0.002950103 0.000029666 0.005794820 -0.002943345 0.000047604 -0.005736715 -0.006777276 -0.000479851 0.000068501 0.058254866 0.013654175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1780.60745140745 -1780.60747142265 -0.000020015206 -1780.60747026570 0.000001156950 -1780.60747160611 -0.000001340409 -1780.60747163981 -0.000000033701 -1780.60747165348 -0.000000013668 -1780.60747165452 -0.000000001035 -1780.60747165457 -0.000000000050 -1780.60747165461 -0.000000000047 -1780.60747165 9 1.773634452858e+03 -8.286984180004e+03 2.682907705486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720530 -100.700093 -18.749818 -14.060641 -10.016299 -9.987007 -9.980001 -9.966150 -9.961652 -9.939338 -9.936619 -9.936390 -9.933833 -9.930514 -9.922748 -9.921142 -9.921028 -9.920678 -9.920632 -9.918574 -9.918199 -9.917821 -9.917815 -9.199414 -9.179114 -7.025238 -7.011624 -7.010846 -7.004843 -6.991163 -6.990827 -0.965115 -0.890761 -0.822207 -0.807108 -0.789803 -0.779122 -0.759340 -0.707382 -0.704064 -0.693493 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22400 0.97503 1.00944 1.09089 0.93049 1.79967 1.79997 1.78763 0.22779 0.22737 0.22850 0.88112 0.88944 0.73092 0.91442 0.89509 0.66949 0.74383 1.22402 0.97456 1.01042 1.08743 0.92787 1.78202 1.80315 1.80241 0.22891 0.22735 0.22785 0.65947 0.92763 0.91339 0.57004 0.97190 0.97821 1.13253 0.85915 0.97417 0.87081 1.27142 1.09322 1.00799 0.38299 0.28333 0.34431 1.15916 0.83096 0.80941 0.78749 0.95550 0.95710 1.17557 0.13270 0.08964 0.42716 1.17438 0.81407 0.76335 0.31837 0.79763 0.93905 0.83287 -0.11753 -0.11579 0.14023 1.17435 0.81397 0.75610 0.35815 0.84289 0.81589 0.91963 0.15691 -0.04034 -0.26786 1.17454 0.81392 0.78836 0.29119 0.90977 0.81776 0.75404 0.12813 0.10227 0.17432 1.17435 0.81391 0.75330 0.44242 0.88551 0.82389 0.89867 -0.07054 0.14283 -0.14973 1.17435 0.81404 0.75347 0.53159 0.91417 0.91620 0.79441 0.02902 0.17347 0.23533 1.17437 0.81404 0.75648 0.53218 0.92424 0.91598 0.77700 0.05871 0.15303 0.20996 1.17448 0.81379 0.74143 0.73757 0.82868 0.91426 0.79430 0.20777 0.10216 -0.00244 1.17440 0.81400 0.75628 0.53445 0.79509 0.90193 0.91420 0.17400 0.08037 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0.23270 0.51074 0.23012 0.51413 0.24761 0.51404 0.24731 0.51544 0.25196 0.51549 0.25201 0.51542 0.25242 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 31 32 33 34 35 36 Cl Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.025101 -0.060481 -0.219924 -0.324700 0.453376 0.470323 0.045704 0.285383 -0.336058 -0.316002 -0.312009 -0.313415 -0.372154 -0.325687 -0.205512 -0.207748 -0.230085 -0.222661 -0.117413 -0.227469 -0.226814 -0.235993 -0.230056 0.258139 0.269451 0.263338 0.266702 0.253743 0.253784 0.256023 0.259135 0.238267 0.238649 0.232601 0.232503 0.232160 0.00000 -1.86929077e+00 -1.59051365e+00 9.12899369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7513 -4.0427 0.2320 6.2427 -148.1501 -138.3064 -142.7031 -0.3284 -1.5284 -4.8115 -5.0969 4.7468 0.3501 -0.3284 -1.5284 -4.8115 -303.7458 -45.1592 57.7227 -55.0004 16.4365 24.9209 -73.1865 1.4878 5.0613 -22.8187 -8556.0946 -2486.2829 -1190.6547 -208.2340 294.1563 159.6628 -208.0499 242.2846 -197.8896 -1730.0279 -1566.0240 -602.0402 -68.6484 28.5494 -6.4024 0 -1780.6074717 5.314E-9 1.531E-5 -3.7894092,3.5291503,0.2602589,-0.2441471,-1.1362933,-3.5772021 C01 [X(C19H13Cl2N1O1)] -1.8692908 -1.5905136 0.0912899 @ 0.000011885 0.000004593 -0.000014273 0.000014912 -0.000003545 -0.000008444 0.000037001 0.000033459 0.000011596 -0.000055766 0.000011732 0.000033885 0.000016632 0.000004444 -0.000017443 0.000027215 -0.000014659 -0.000020464 0.000007381 -0.000044930 -0.000016108 0.000005412 0.000001085 0.000002360 0.000012276 0.000007806 -0.000000714 -0.000022513 -0.000019989 -0.000002929 -0.000008650 -0.000000552 0.000014291 -0.000002467 -0.000025295 0.000003065 0.000004167 0.000017696 -0.000011489 -0.000062166 0.000000280 -0.000019689 -0.000005329 0.000006921 0.000005740 0.000010901 -0.000016749 -0.000000445 -0.000007115 -0.000007687 0.000018544 -0.000014627 0.000003704 0.000007070 -0.000015825 0.000004647 -0.000012765 0.000008643 0.000011704 0.000001600 -0.000015674 -0.000013118 -0.000010843 0.000041763 -0.000002101 0.000003247 -0.000002637 0.000012988 0.000028253 0.000001780 -0.000003157 -0.000006213 0.000006727 0.000004230 -0.000001808 0.000002464 0.000002866 -0.000001722 0.000006216 -0.000002201 0.000004928 -0.000006140 0.000006247 0.000009459 -0.000005376 -0.000004018 -0.000011662 -0.000005992 -0.000000799 -0.000007525 -0.000008256 0.000007370 0.000003757 0.000013121 0.000005623 0.000000705 -0.000005815 0.000001737 -0.000001437 0.000011421 0.000005793 0.000003926 -0.000000935 0.000002316 0.000008411 0.000005368 0.000001557 0.000005135 329.1153999999998 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000052215 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1153999999998 0 1 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8371.inp" -scrdir="/scratch/" chk=000052215-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 000052215 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000188 0.000039 0.023022 0.008096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.139987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.8346413187 272 628 272 88 88 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 36 36 36 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 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602324 0.000000 5.145866 6.675186 0.000000 3.113684 6.083236 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0.000000 4.775059 2.797384 4.112543 3.776703 2.451103 4.882510 4.384371 5.796561 2.826503 1.408595 5.314345 5.927766 6.820711 6.356240 2.456771 0.000000 2.779612 8.115024 6.036844 3.796454 4.481484 2.468055 4.848916 4.860259 4.429704 5.663216 1.406921 2.824398 6.002160 4.328578 5.566327 6.594917 0.000000 4.628100 8.682565 5.534918 3.774114 4.704222 2.461603 4.455541 4.367761 4.604581 6.072074 2.809565 1.410314 5.056353 4.384308 5.904144 7.109256 2.448379 0.000000 5.071985 1.824478 5.004190 4.258808 2.810668 5.080042 5.138719 6.571333 2.427022 2.430157 5.426306 5.985019 7.611817 7.122686 1.406123 1.409018 6.535691 7.020611 0.000000 4.100794 8.855833 6.348950 4.289116 5.107035 2.846652 5.177732 5.059080 4.941959 6.425484 2.434922 2.445244 5.951915 4.710149 6.146924 7.395882 1.414017 1.413663 7.259014 0.000000 6.745439 10.728248 4.277596 4.912550 6.244909 5.068492 3.806420 2.453567 7.296608 6.750019 5.936113 4.910216 1.410046 2.830055 8.597991 8.132229 6.575305 5.640260 8.944954 6.438825 0.000000 5.083863 10.326513 4.780795 4.438594 5.806813 4.275910 3.847496 2.451452 6.851875 6.351479 4.576478 4.550823 2.824368 1.411543 8.163218 7.744462 5.107383 5.062655 8.533225 5.328687 2.448526 0.000000 6.374142 11.157640 5.053604 5.208094 6.601081 5.140122 4.335156 2.834365 7.653493 7.132669 5.690863 5.124011 2.447237 2.450724 8.984218 8.539740 6.185707 5.642744 9.355107 6.159097 1.415445 1.414417 0.000000 3.931021 4.961536 4.513245 2.711678 2.183540 2.580199 3.969995 5.047562 1.094060 3.443928 3.094025 2.987633 6.066066 5.511678 2.166900 3.920515 3.841289 3.766658 3.416123 4.131081 7.255443 6.806641 7.579092 0.000000 4.170927 4.963161 2.503998 2.717670 2.181799 4.072189 2.776457 4.009559 3.440822 1.091744 4.666791 5.184618 5.014938 4.562087 3.923690 2.165783 6.071175 6.481101 3.418869 6.856381 6.242494 5.879151 6.612803 4.351225 0.000000 4.971900 7.821878 3.727092 2.670312 3.639138 2.164217 2.920164 3.158987 3.837142 4.890532 3.418574 1.095028 3.630732 3.872916 5.176153 5.995537 3.919257 2.182896 6.096978 3.442429 4.593029 4.797443 5.101486 3.290259 5.209427 0.000000 6.599394 9.202039 2.645333 3.959293 5.026015 4.538081 2.668614 2.169312 6.036016 5.454244 5.759235 4.380974 1.095049 3.436324 7.214493 6.725771 6.652653 5.482149 7.493558 6.530345 2.185233 3.918767 3.445827 6.112913 5.045989 3.714212 0.000000 2.974122 8.376676 3.913634 2.822512 4.016140 2.740086 2.800375 2.185628 5.047398 4.564115 2.803046 3.622046 3.446253 1.094673 6.277403 5.893999 3.712402 4.352747 6.616695 4.395956 3.924332 2.173071 3.439707 5.127600 4.244743 4.143043 4.341499 0.000000 5.327400 2.926716 5.970058 4.659338 3.447682 4.924943 5.815783 7.132321 2.180286 3.925546 5.172912 5.484213 8.156382 7.638417 1.093591 3.446554 5.909153 6.200350 2.176890 6.387290 9.446355 9.008388 9.828690 2.499397 5.017258 5.678736 8.062034 7.135793 0.000000 5.513120 2.927707 4.635502 4.660686 3.443925 5.845177 5.073021 6.437434 3.920068 2.176217 6.244143 6.926941 7.404024 6.984948 3.445193 1.093582 7.553208 8.137407 2.178091 8.410497 8.689515 8.330759 9.103538 5.014060 2.498509 6.962898 7.280284 6.533005 4.346404 0.000000 2.889749 8.507758 6.933490 4.671669 5.228280 3.451858 5.750110 5.729779 5.133664 6.295303 2.168590 3.918199 6.915176 5.018724 6.122352 7.130652 1.093897 3.445674 7.037957 2.187532 7.406609 5.689964 6.865186 4.611177 6.696044 5.012995 7.626929 4.269721 6.403937 8.040145 0.000000 5.722614 9.453394 6.153456 4.646551 5.570625 3.448840 5.162886 4.986050 5.402176 6.946412 3.904187 2.172539 5.417452 5.114882 6.662211 7.966305 3.442121 1.094636 7.827200 2.180930 5.889695 5.629571 5.987536 4.499853 7.355739 2.512826 5.748242 5.245393 6.874740 9.002760 4.355157 0.000000 4.952313 9.735617 7.422908 5.383839 6.170186 3.941397 6.248758 6.038570 5.909913 7.490909 3.425321 3.440575 6.849183 5.605811 7.043011 8.417974 2.173247 2.183840 8.205516 1.094762 7.201976 6.049545 6.833224 5.038506 7.937947 4.353427 7.448534 5.307231 7.174003 9.438716 2.515290 2.521424 0.000000 7.826199 11.538178 4.960831 5.845123 7.134142 6.026365 4.673685 3.444904 8.156880 7.612008 6.959593 5.723740 2.174352 3.925439 9.439251 8.964748 7.552758 6.404648 9.778914 7.297616 1.095392 3.442042 2.181165 8.097490 7.090088 5.270106 2.519250 5.019653 10.270861 9.492781 8.406642 6.506147 8.008002 0.000000 5.133611 10.867137 5.717215 5.129074 6.444069 4.816980 4.732776 3.442226 7.442442 6.974732 4.805627 5.175532 3.919646 2.173294 8.728211 8.330926 5.162971 5.489098 9.101740 5.490647 3.442048 1.095458 2.180076 7.376589 6.512038 5.589681 5.013782 2.496310 9.548743 8.900405 5.551062 6.092333 6.092559 4.348638 0.000000 7.252442 12.240350 6.121788 6.283168 7.682697 6.132826 5.430631 3.930128 8.718300 8.208790 6.585327 6.046738 3.440287 3.442860 10.057803 9.614640 6.942959 6.407529 10.438496 6.854407 2.181748 2.180473 1.095765 8.607589 7.663801 6.043248 4.353911 4.342885 10.889243 10.159162 7.545724 6.661676 7.410738 2.514022 2.512186 0.000000 C19H13Cl2NO 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 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:23,21,22,20,18,13,14,17,12,15,16,9,10,8,19,5,11,6,7,2,1,4,3/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s7;s5;s5;s1s6;s6;s8;s8;s9;s10;s11;s12;s2s15s16;s17s18;s13;s14;s21s22;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681629 0.1398550 0.1189274 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= 14878 NPrTT= 75211 LenC2= 12774 LenP2D= 40225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1780.22173327765 -1779.46274083422 0.758992443424 -1780.15283525475 -0.690094420533 -1780.55997703451 -0.407141779758 -1780.57567647083 -0.015699436313 -1780.60538629527 -0.029709824441 -1780.60689287592 -0.001506580655 -1780.60719458296 -0.000301707039 -1780.60731413606 -0.000119553099 -1780.60734541390 -0.000031277836 -1780.60736769752 -0.000022283627 -1780.60738596655 -0.000018269031 -1780.60738357898 0.000002387570 -1780.60738684305 -0.000003264064 -1780.60738673798 0.000000105070 -1780.60738696032 -0.000000222342 -1780.60738697034 -0.000000010015 -1780.60738697078 -0.000000000444 -1780.60738697081 -0.000000000031 -1780.60738697082 -0.000000000008 -1780.60738697 20 1.773634886325e+03 -8.286985456027e+03 2.682908541413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446703. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.47D+02 9.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.58D+02 2.00D+00. 108 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.23D-01 1.59D-01. 108 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 9.08D-04 4.14D-03. 92 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.42D-07 3.15D-05. 19 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.16D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 6.35D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.709 -5.284 214.774 13.869 -2.187 171.969 544.099 -22.758 440.076 41.774 11.935 362.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4094.400S 2017-05-18T18:38:22.000+02:00 -100.72050 -100.70009 -18.74981 -14.06064 -10.01630 -9.98700 -9.98000 -9.96615 -9.96165 -9.93934 -9.93662 -9.93639 -9.93383 -9.93051 -9.92274 -9.92113 -9.92102 -9.92067 -9.92063 -9.91856 -9.91820 -9.91782 -9.91781 -9.19939 -9.17912 -7.02521 -7.01160 -7.01082 -7.00484 -6.99117 -6.99083 -0.96511 -0.89076 -0.82220 -0.80710 -0.78980 -0.77911 -0.75934 -0.70738 -0.70406 -0.69349 -0.68793 -0.68705 -0.66581 -0.60465 -0.58372 -0.57443 -0.56441 -0.55865 -0.54644 -0.52193 -0.50542 -0.48459 -0.46338 -0.45052 -0.44413 -0.43394 -0.42455 -0.41849 -0.41546 -0.40795 -0.40417 -0.39849 -0.39221 -0.38600 -0.37202 -0.36707 -0.36402 -0.35321 -0.35271 -0.34239 -0.33991 -0.32985 -0.32586 -0.32208 -0.31334 -0.30751 -0.29887 -0.28164 -0.26930 -0.26602 -0.24813 -0.24462 -0.24081 -0.23854 -0.23550 -0.21371 -0.20012 -0.08801 -0.07274 -0.06593 -0.04943 -0.04655 -0.04099 -0.03130 -0.01151 -0.00639 0.06375 0.08061 0.08522 0.09123 0.09614 0.10042 0.10804 0.11511 0.11975 0.12474 0.12974 0.13400 0.13655 0.14359 0.14732 0.14871 0.15753 0.16410 0.17354 0.19359 0.19822 0.20043 0.20946 0.21724 0.22343 0.22610 0.23638 0.23903 0.24158 0.25830 0.26143 0.26843 0.27152 0.27915 0.28415 0.29470 0.29625 0.30520 0.31022 0.31929 0.32118 0.32842 0.32996 0.33717 0.34151 0.34397 0.34770 0.34970 0.35279 0.35952 0.36415 0.36694 0.37503 0.38061 0.38528 0.38677 0.38836 0.39675 0.40311 0.40573 0.40881 0.41217 0.41607 0.41895 0.42883 0.43519 0.44220 0.44485 0.45414 0.46058 0.46887 0.48197 0.48445 0.49608 0.51025 0.51662 0.52463 0.53268 0.54859 0.55300 0.58182 0.58449 0.58844 0.59767 0.60421 0.60770 0.61435 0.62090 0.62788 0.64483 0.64556 0.66827 0.67258 0.68108 0.68764 0.69369 0.70188 0.70708 0.71830 0.72820 0.74233 0.75088 0.77699 0.78380 0.79961 0.83146 0.85577 0.87474 0.88277 0.89567 0.90469 0.90824 0.91996 0.93629 0.95490 0.95821 0.97179 0.97737 0.99192 0.99458 1.01191 1.01906 1.03799 1.05070 1.07095 1.08649 1.11168 1.11926 1.13354 1.15811 1.17159 1.18356 1.20048 1.23084 1.24935 1.26528 1.31656 1.35258 1.36558 1.46055 1.47951 1.48929 1.56867 1.69349 5.87766 5.88528 5.89927 5.90976 5.91251 5.92167 8.80760 8.86906 22.24213 22.32229 22.32804 22.49386 22.51235 22.52348 22.54587 22.55345 22.56460 22.57792 22.61616 22.62522 22.64566 22.64812 22.67659 22.69102 22.74880 22.76543 22.76887 31.57181 41.55594 217.70933 217.78142 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 31 32 33 34 35 36 Cl Cl O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.025064 -0.060469 -0.219929 -0.324828 0.453461 0.470292 0.045741 0.285439 -0.335989 -0.316015 -0.311965 -0.313307 -0.372177 -0.325449 -0.205526 -0.207760 -0.230106 -0.222733 -0.117455 -0.227495 -0.226787 -0.236079 -0.230050 0.258077 0.269483 0.263284 0.266691 0.253558 0.253787 0.256026 0.259144 0.238262 0.238672 0.232581 0.232522 0.232163 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 20 21 22 23 Cl Cl O N C C C C C C C C C C C C C C C C C C C -0.025064 -0.060469 -0.219929 -0.324828 0.453461 0.470292 0.045741 0.285439 -0.077913 -0.046532 -0.311965 -0.050023 -0.105486 -0.071890 0.048261 0.048266 0.029038 0.015530 -0.117455 0.011177 0.005794 -0.003557 0.002113 0.00000 -1.87388955e+00 1.53798015e+00 -3.93594210e-01 3.23708871e+02 -5.28360587e+00 2.14773689e+02 1.38688463e+01 -2.18727932e+00 1.71969143e+02 -10.7248 -5.4909 -2.9455 -0.0009 0.0009 0.0021 25.7733 34.7735 39.6991 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6585 34.7704 39.6897 45.5735 51.8586 69.2326 99.2061 113.6255 137.1792 159.0309 184.9784 209.7280 221.1393 249.1041 283.9513 320.7980 335.2919 369.6229 402.6312 405.1409 409.2224 410.5962 430.8904 460.5199 483.5690 516.6838 526.9544 559.2619 613.0913 623.6395 636.2861 642.5072 676.0461 695.8670 699.5177 708.0092 719.0947 724.6352 762.9264 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