Gaussian 09 GINC-KIMIK2034 CBGUSER 000266857 EM64L-G09RevD.01 3-Mar-2018 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 347.11079999999976 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6509.inp" -scrdir="/scratch/" chk=000266857.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 000266857 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 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 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 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 11 18 6 6 7 8 9 16 10 11 12 14 13 15 16 25 17 19 26 20 27 21 28 22 29 18 18 30 23 31 24 32 23 33 24 34 35 36 1.7087 1.7063 1.2195 1.2145 1.4212 1.4409 1.4442 1.4885 1.4087 1.4198 1.408 1.4075 1.4065 1.407 1.3995 1.0994 1.3935 1.3952 1.0893 1.396 1.0895 1.3961 1.0878 1.3959 1.0888 1.4019 1.3998 1.0953 1.3991 1.0903 1.3987 1.0903 1.3984 1.0902 1.3989 1.0906 1.0878 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 3 3 4 5 5 10 5 5 12 5 5 13 7 7 16 1 1 7 8 8 19 9 9 20 8 8 21 9 9 22 6 6 10 11 11 18 2 2 16 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 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 24 24 24 8 9 9 4 16 16 10 11 11 12 14 14 13 15 15 16 25 25 7 17 17 19 26 26 20 27 27 21 28 28 22 29 29 10 18 18 18 30 30 16 17 17 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 120.7818 119.0303 119.715 125.4338 116.434 118.1266 120.326 121.5136 118.1448 119.1377 120.2808 120.5803 120.0024 119.3513 120.6446 120.391 120.1891 119.4186 120.2313 118.3963 121.3688 119.2022 120.4545 120.3411 119.1986 120.5672 120.2341 119.1971 120.7755 120.0273 119.2004 120.6161 120.1823 117.5604 121.8433 120.5956 119.6788 120.2733 120.0445 121.4368 118.7382 119.8157 120.6034 119.5146 119.8814 120.546 119.5345 119.9184 120.5915 119.4938 119.9144 120.5341 119.5378 119.928 119.8243 120.0751 120.1005 119.8743 120.0795 120.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 3 3 4 4 5 5 11 11 5 5 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 7 7 25 25 1 1 7 7 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 6 6 10 10 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 11 10 11 12 14 12 14 13 15 13 15 10 18 10 18 16 25 16 25 1 17 1 17 19 26 19 26 21 28 21 28 20 27 20 27 22 29 22 29 6 18 6 18 18 30 18 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 2 17 2 17 2 16 2 16 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 -137.0562 44.4051 35.0312 -143.5074 -147.344 33.0444 40.6223 -138.9893 -135.2245 45.2579 36.9489 -142.5686 -29.5202 150.7514 149.6656 -30.0628 -179.1524 0.4432 -0.5653 179.0303 0.1564 179.452 -178.413 0.8826 -179.6566 0.8875 -0.0463 -179.5021 179.9349 -0.0124 0.329 -179.6183 -179.2825 0.7734 0.2287 -179.7154 179.697 0.0897 0.1826 -179.4247 -179.6006 0.1314 0.8007 -179.4673 178.5564 -0.7709 -0.7518 179.921 -0.1645 -179.8742 179.292 -0.4177 -0.4514 179.9397 179.4929 -0.116 -0.4056 179.791 179.5422 -0.2612 -0.3771 179.7536 179.2319 -0.6374 -1.3852 179.7351 178.8945 0.0148 -178.6182 0.2917 0.7107 179.6205 0.0899 -179.8397 179.7986 -0.131 0.2617 -179.6152 179.8691 -0.0078 0.1998 -179.8707 -179.9976 -0.0681 0.1592 -179.9638 -179.9721 -0.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 79144 LenC2= 13248 LenP2D= 41620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00706 0.01203 0.01278 0.01481 0.01616 0.01744 0.01783 0.01959 0.01979 0.02001 0.02026 0.02047 0.02060 0.02062 0.02073 0.02086 0.02098 0.02105 0.02105 0.02108 0.02109 0.02113 0.02117 0.02125 0.02126 0.02127 0.02131 0.02137 0.02195 0.02215 0.02708 0.09536 0.15733 0.15927 0.15994 0.15997 0.15998 0.15999 0.15999 0.16000 0.16002 0.16007 0.16012 0.16040 0.18489 0.21523 0.22000 0.22003 0.22012 0.22387 0.23493 0.23766 0.24003 0.24539 0.24906 0.24911 0.24954 0.24992 0.25058 0.25288 0.27394 0.29863 0.30662 0.33404 0.33849 0.34269 0.34747 0.34772 0.34784 0.34787 0.34854 0.34880 0.34952 0.35001 0.35025 0.35077 0.35241 0.36901 0.39282 0.39796 0.41024 0.41245 0.41550 0.41620 0.41657 0.42644 0.44216 0.44793 0.45044 0.45136 0.45236 0.45819 0.45938 0.46020 0.46318 0.46507 0.47846 0.50962 0.54172 0.76692 0.96880 RFO step: Lambda=-6.63225817D-08. 1 2 0.00083888 0.00000029 0.00000014 0.00000005 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 3.41529 3.40954 2.44385 2.43062 2.68706 2.72444 2.72711 2.80911 2.67827 2.69892 2.68226 2.68046 2.68283 2.68341 2.66225 2.06602 2.65704 2.66330 2.06840 2.66655 2.06823 2.66745 2.06996 2.66516 2.06935 2.68174 2.66327 2.06537 2.67567 2.07053 2.67302 2.07039 2.67088 2.07044 2.67317 2.07015 2.06931 2.06918 2.09435 2.07385 2.10204 2.16956 2.04143 2.07194 2.09679 2.15243 2.03391 2.09682 2.09996 2.08640 2.10780 2.08967 2.08570 2.13080 2.08897 2.06341 2.10876 2.04727 2.12633 2.09409 2.08785 2.10119 2.09343 2.09062 2.09913 2.09528 2.09303 2.09486 2.09597 2.08933 2.09787 2.02591 2.15739 2.09963 2.10566 2.08928 2.08761 2.17370 2.03802 2.06954 2.10489 2.08342 2.09476 2.10529 2.08288 2.09490 2.10330 2.08408 2.09573 2.10316 2.08424 2.09571 2.08226 2.10024 2.10068 2.08269 2.10040 2.10010 -2.21167 0.94220 0.75852 -2.37080 -2.56293 0.57812 0.75287 -2.38926 -2.37585 0.76120 0.59355 -2.55258 -0.45249 2.71313 2.66584 -0.45173 3.12746 -0.00976 -0.02560 3.12037 0.06696 -3.11959 -3.06277 0.03387 -3.13877 0.01425 0.00335 -3.12681 -3.12991 0.01792 0.01115 -3.12420 3.14074 0.00371 0.00368 -3.13335 -3.12694 0.02180 0.01018 -3.12428 -3.11707 0.00135 0.02021 3.13863 3.08025 -0.02308 -0.01790 -3.12123 -0.01274 -3.13793 3.11734 -0.00785 -0.01245 -3.13803 3.12455 -0.00102 -0.01648 3.13817 3.11887 -0.00966 -0.01545 3.13884 3.11897 -0.00993 -0.07804 3.13245 3.08854 0.01585 -3.08574 -0.00770 0.01763 3.09566 0.00750 -3.13303 3.13259 -0.00794 0.00727 -3.13270 3.13274 -0.00723 0.00714 -3.13551 3.13559 -0.00706 0.00672 -3.13650 3.13553 -0.00768 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 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0.00039 0.00094 0.00108 0.00099 0.00071 0.00033 0.00005 -0.00044 -0.00085 0.00022 -0.00019 -0.00023 -0.00038 -0.00043 -0.00057 -0.00008 -0.00011 -0.00020 -0.00024 0.00005 -0.00002 0.00018 0.00011 -0.00018 -0.00014 0.00011 0.00015 0.00018 0.00021 -0.00011 -0.00008 -0.00021 -0.00014 0.00021 0.00027 0.00020 0.00022 -0.00020 -0.00019 0.00000 0.00014 0.00003 0.00017 -0.00002 0.00004 0.00005 0.00011 -0.00002 -0.00001 -0.00007 -0.00005 -0.00004 0.00002 -0.00011 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00007 0.00002 0.00006 -0.00010 0.00018 -0.00025 0.00003 0.00013 -0.00012 0.00007 -0.00018 -0.00006 0.00000 -0.00007 -0.00001 -0.00012 -0.00002 -0.00018 -0.00008 0.00006 0.00000 0.00005 -0.00001 0.00012 0.00002 0.00009 -0.00001 3.41500 3.40947 2.44382 2.43060 2.68710 2.72443 2.72703 2.80942 2.67829 2.69888 2.68225 2.68048 2.68285 2.68339 2.66213 2.06602 2.65702 2.66327 2.06839 2.66650 2.06821 2.66740 2.06995 2.66514 2.06934 2.68170 2.66324 2.06539 2.67561 2.07052 2.67299 2.07038 2.67084 2.07042 2.67311 2.07014 2.06929 2.06917 2.09427 2.07375 2.10231 2.16955 2.04138 2.07199 2.09670 2.15240 2.03402 2.09693 2.09988 2.08637 2.10785 2.08967 2.08566 2.13061 2.08896 2.06360 2.10873 2.04733 2.12629 2.09408 2.08787 2.10117 2.09345 2.09062 2.09910 2.09530 2.09299 2.09488 2.09598 2.08935 2.09784 2.02580 2.15733 2.09981 2.10566 2.08926 2.08763 2.17378 2.03799 2.06948 2.10490 2.08342 2.09475 2.10529 2.08286 2.09492 2.10329 2.08409 2.09574 2.10318 2.08423 2.09571 2.08228 2.10022 2.10069 2.08268 2.10042 2.10009 -2.21141 0.94259 0.75946 -2.36972 -2.56194 0.57883 0.75320 -2.38921 -2.37629 0.76036 0.59377 -2.55277 -0.45272 2.71275 2.66541 -0.45230 3.12738 -0.00987 -0.02580 3.12013 0.06701 -3.11961 -3.06259 0.03398 -3.13894 0.01412 0.00346 -3.12666 -3.12973 0.01813 0.01105 -3.12428 3.14054 0.00357 0.00388 -3.13308 -3.12673 0.02202 0.00997 -3.12446 -3.11707 0.00149 0.02024 3.13880 3.08023 -0.02304 -0.01785 -3.12112 -0.01276 -3.13794 3.11727 -0.00790 -0.01249 -3.13801 3.12445 -0.00107 -0.01645 3.13821 3.11887 -0.00966 -0.01541 3.13891 3.11899 -0.00987 -0.07814 3.13263 3.08829 0.01588 -3.08561 -0.00782 0.01770 3.09548 0.00745 -3.13303 3.13252 -0.00796 0.00715 -3.13271 3.13256 -0.00731 0.00720 -3.13551 3.13564 -0.00707 0.00684 -3.13648 3.13562 -0.00770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.003094 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.581868e-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 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 11 18 6 6 7 8 9 16 10 11 12 14 13 15 16 25 17 19 26 20 27 21 28 22 29 18 18 30 23 31 24 32 23 33 24 34 35 36 1.8073 1.8043 1.2932 1.2862 1.4219 1.4417 1.4431 1.4865 1.4173 1.4282 1.4194 1.4184 1.4197 1.42 1.4088 1.0933 1.406 1.4094 1.0946 1.4111 1.0945 1.4116 1.0954 1.4103 1.0951 1.4191 1.4093 1.0929 1.4159 1.0957 1.4145 1.0956 1.4134 1.0956 1.4146 1.0955 1.095 1.095 -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 = 0.0001|-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 = -0.0001|-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 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 7 7 8 3 3 4 5 5 10 5 5 12 5 5 13 7 7 16 1 1 7 8 8 19 9 9 20 8 8 21 9 9 22 6 6 10 11 11 18 2 2 16 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 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 24 24 24 8 9 9 4 16 16 10 11 11 12 14 14 13 15 15 16 25 25 7 17 17 19 26 26 20 27 27 21 28 28 22 29 29 10 18 18 18 30 30 16 17 17 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 119.9974 118.8227 120.4382 124.3065 116.9656 118.7132 120.1371 123.3251 116.5343 120.139 120.3189 119.5421 120.7682 119.7293 119.5019 122.0858 119.6893 118.2245 120.8232 117.2996 121.8296 119.9823 119.6251 120.3893 119.9445 119.7836 120.2714 120.0509 119.9216 120.0265 120.0901 119.7095 120.1991 116.0763 123.6092 120.3002 120.6456 119.7072 119.6112 124.5437 116.7702 118.5759 120.6011 119.3713 120.021 120.6244 119.34 120.0292 120.5104 119.409 120.0764 120.5024 119.4183 120.0753 119.305 120.335 120.3601 119.3292 120.3438 120.327 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 3 3 4 4 5 5 11 11 5 5 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 7 7 25 25 1 1 7 7 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 6 6 10 10 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 11 10 11 12 14 12 14 13 15 13 15 10 18 10 18 16 25 16 25 1 17 1 17 19 26 19 26 21 28 21 28 20 27 20 27 22 29 22 29 6 18 6 18 18 30 18 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 2 17 2 17 2 16 2 16 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 -126.7192 53.9841 43.4598 -135.8369 -146.8453 33.1241 43.1361 -136.8944 -136.1263 43.6137 34.0081 -146.2519 -25.9256 155.4507 152.7415 -25.8822 179.1901 -0.5593 -1.4667 178.7839 3.8363 -178.7391 -175.4838 1.9408 -179.8381 0.8167 0.1922 -179.153 -179.3307 1.0266 0.6389 -179.0037 179.9512 0.2128 0.2106 -179.5278 -179.1603 1.2489 0.583 -179.0078 -178.595 0.0774 1.1579 179.8303 176.4854 -1.3222 -1.0259 -178.8334 -0.7298 -179.7899 178.6103 -0.4498 -0.7133 -179.7956 179.0238 -0.0585 -0.944 179.804 178.6983 -0.5537 -0.885 179.8423 178.7038 -0.5689 -4.4716 179.4761 176.9602 0.9079 -176.7996 -0.4413 1.01 177.3683 0.43 -179.5092 179.484 -0.4552 0.4167 -179.4904 179.4926 -0.4144 0.4091 -179.6516 179.6561 -0.4046 0.3848 -179.7081 179.6527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.11079999999976 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.333602 0.000000 6.598033 4.209035 0.000000 6.660760 2.767602 2.163180 0.000000 3.034565 5.952756 5.039158 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4.131137 3.898010 4.376805 3.918374 5.830229 2.177099 6.347170 3.443654 6.661637 3.739735 4.348500 4.004644 0.000000 4.209209 6.085222 4.705297 6.103505 2.695446 4.893485 2.752948 4.017064 2.181018 3.081102 3.472894 4.547625 3.444820 5.144184 1.095051 3.993590 4.308652 4.547360 5.948421 3.918305 6.414720 2.177588 6.763781 3.444652 3.209283 4.122181 4.349118 5.228454 0.000000 2.853322 2.840037 5.751502 5.032126 4.672573 4.721856 3.460030 5.181907 5.790844 3.896634 2.166702 6.230210 7.078498 5.095142 5.879063 3.424788 1.092944 2.168632 7.053022 8.212402 6.069194 7.206867 6.989006 8.277745 4.989561 6.610320 7.324823 4.600955 5.111846 0.000000 5.290025 10.156315 9.546743 10.431234 4.645437 9.435608 5.824563 3.438866 5.070511 7.024048 6.155141 2.168309 4.909187 3.918762 6.133858 8.237977 7.502584 8.458858 1.095679 5.855352 3.436730 6.919008 2.181204 6.803283 7.164677 2.500490 4.390422 5.014041 6.562552 7.950130 0.000000 7.644259 9.982719 6.824485 8.786302 4.655388 7.567677 5.762484 5.036599 3.439860 5.862544 7.080047 4.925874 2.169455 6.017348 3.918945 7.185302 8.212297 8.277205 5.821095 1.095604 6.777799 3.436978 6.697267 2.179968 5.095303 4.505309 2.499650 6.424773 5.013893 9.188974 6.104334 0.000000 4.933414 8.050386 8.139024 8.218817 4.649083 7.642143 4.998287 3.440481 5.803474 5.826290 5.096973 3.920823 5.939390 2.170649 7.087038 6.588706 5.941264 6.643976 3.437466 7.295671 1.095629 8.253209 2.179475 8.353237 6.160706 5.015239 5.182050 2.497705 7.302565 6.349125 4.346849 7.654891 0.000000 6.633295 8.091304 5.612644 7.530962 4.643615 6.289756 5.018869 5.847262 3.441274 4.980382 5.941996 6.066742 3.921752 7.082377 2.169536 5.868201 6.711827 6.697211 7.428426 3.437163 8.279192 1.095477 8.438943 2.180428 4.609898 5.367000 5.016158 7.245828 2.499269 7.540216 7.832101 4.346628 9.224076 0.000000 5.638109 9.952539 9.793262 10.240218 5.376244 9.469484 6.209821 3.934542 6.233936 7.298675 6.362544 3.445928 6.130838 3.445399 7.498930 8.311652 7.491582 8.404591 2.184034 7.315132 2.182017 8.494602 1.095032 8.421932 7.539403 4.351405 5.343484 4.348381 7.840407 7.850244 2.517154 7.529121 2.515922 9.476330 0.000000 8.036134 9.855786 6.629672 8.775957 5.378375 7.516643 6.181303 6.243141 3.935325 6.120682 7.387736 6.222769 3.446646 7.433708 3.444854 7.248545 8.352912 8.310705 7.387074 2.182809 8.436683 2.182700 8.423815 1.094965 5.410988 5.526320 4.350617 7.728806 4.349365 9.290600 7.651219 2.515961 9.380811 2.516461 9.359997 0.000000 0.2644561 0.1539896 0.1155666 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= 269 269 269 269 269 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 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= 15576 NPrTT= 79144 LenC2= 13207 LenP2D= 41359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.34D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 269 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1871.16867236756 -1871.20594750585 -0.037275138294 -1871.57213571616 -0.366188210311 -1871.33390593292 0.238229783245 -1871.61107106040 -0.277165127483 -1871.64716444888 -0.036093388481 -1871.65000431278 -0.002839863894 -1871.65118584759 -0.001181534812 -1871.65126128712 -0.000075439533 -1871.65126469781 -0.000003410692 -1871.65131075233 -0.000046054518 -1871.65131004522 0.000000707111 -1871.65131079575 -0.000000750527 -1871.65131068453 0.000000111220 -1871.65131134394 -0.000000659415 -1871.65131137335 -0.000000029411 -1871.65131137381 -0.000000000461 -1871.65131137388 -0.000000000067 -1871.65131137391 -0.000000000028 -1871.65131137 19 1.865930635095e+03 -8.917765646006e+03 2.922641957251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81200438e+00 6.43173711e-01 -3.48543800e-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 8 7 7 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 0.026039019 0.025475879 -0.034541695 -0.047608649 0.006286496 -0.023394058 0.038265067 -0.083016129 0.037782955 -0.093333368 0.031122413 0.012962752 -0.002043878 -0.000009448 0.000917229 0.050952168 0.040934619 -0.037337428 0.011122690 -0.002143969 0.005264299 -0.005639469 -0.013885374 0.003950174 -0.005774712 0.014174421 -0.005551072 0.000082340 -0.005551305 0.005666826 -0.019425507 -0.016436087 0.017083573 0.000837418 -0.003781292 -0.000834452 0.000443667 0.004886928 0.002732271 -0.001587507 -0.001608955 0.003549409 -0.002036928 0.000490049 -0.003526366 0.009944801 0.000464846 0.001087915 -0.003469094 0.002147376 -0.001749329 0.023247461 0.001388696 0.008740869 0.010725272 -0.001583747 -0.002183412 0.006985361 -0.000257918 0.008667162 -0.004924551 0.009030303 0.003114222 -0.003504312 -0.009450155 -0.005662893 0.005829118 0.010071087 0.000988329 0.004698070 -0.010340695 0.003460750 -0.001724329 0.002528714 -0.003267975 0.000222994 -0.002982638 -0.001103956 -0.000225525 0.003023560 0.000754525 -0.004498418 -0.001113188 0.001596709 -0.002078119 0.001277862 -0.002923369 0.000444249 -0.001436783 0.000736083 0.003610900 -0.000121356 -0.001071366 0.001894380 -0.000144286 0.003052483 -0.001603042 0.003158446 0.001191266 -0.000513340 -0.002768301 -0.001884241 0.002775558 0.004259409 0.000408431 0.001870213 -0.004089477 0.001323384 0.093333368 0.017772855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1871.68071224818 -1871.68074103359 -0.000028785410 -1871.68074053193 0.000000501663 -1871.68074123374 -0.000000701815 -1871.68074118890 0.000000044841 -1871.68074131456 -0.000000125662 -1871.68074131709 -0.000000002524 -1871.68074131722 -0.000000000128 -1871.68074131722 -0.000000000005 -1871.68074131721 0.000000000015 -1871.68074132 10 1.864463116476e+03 -8.835472272727e+03 2.882390343121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -100.731792 -100.729869 -18.810015 -18.807467 -14.221358 -14.058842 -10.008570 -10.004727 -9.998792 -9.995488 -9.965219 -9.963964 -9.958748 -9.954911 -9.920426 -9.920405 -9.919965 -9.919399 -9.919165 -9.919063 -9.918774 -9.917211 -9.916385 -9.915292 -9.210680 -9.208663 -7.036716 -7.035126 -7.022842 -7.021893 -7.020717 -7.019559 -1.119396 -0.963586 -0.912803 -0.855007 -0.819509 -0.793537 -0.790689 -0.777890 -0.742444 -0.716948 -0.701266 -0.689852 -0.687111 -0.664674 -0.643909 -0.603993 -0.584884 -0.574499 -0.557610 -0.554384 -0.530699 -0.507456 -0.503612 -0.486705 -0.478348 -0.470880 -0.461805 -0.452990 -0.444099 -0.440091 -0.430479 -0.421256 -0.412369 -0.403900 -0.402978 -0.393805 -0.388152 -0.387761 -0.385088 -0.374557 -0.349821 -0.344357 -0.339077 -0.334331 -0.327261 -0.318948 -0.315289 -0.312316 -0.299893 -0.293164 -0.285143 -0.273455 -0.264631 -0.260862 -0.255260 -0.245146 -0.241211 -0.239909 -0.236696 -0.187325 -0.144888 -0.086601 -0.072371 -0.062723 -0.054424 -0.053651 -0.044375 -0.026894 -0.023515 0.049867 0.058246 0.076172 0.081472 0.085886 0.092678 0.110688 0.117366 0.121340 0.121575 0.123785 0.126690 0.129521 0.134177 0.137702 0.142221 0.146364 0.148964 0.163712 0.183755 0.188347 0.194112 0.197703 0.206517 0.215299 0.219087 0.229053 0.235520 0.244911 0.250823 0.256835 0.258283 0.263110 0.273470 0.276935 0.280712 0.287680 0.290272 0.298470 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97515 1.00921 1.09524 0.92681 1.79479 1.79826 1.79407 0.22757 0.22774 0.22796 0.82596 0.86520 0.81331 0.77837 0.87451 0.77845 0.74385 1.22398 0.97506 1.00955 1.09865 0.91813 1.78347 1.80260 1.80091 0.22868 0.22738 0.22720 0.67969 0.92085 0.90312 0.57468 0.94862 0.88668 1.13277 0.85881 0.99253 0.93021 1.27099 0.94519 1.06646 0.40214 0.26186 0.33497 1.13279 0.85878 0.99527 0.92914 0.90408 1.19289 1.18110 0.19811 0.38875 0.39322 1.15905 0.83109 0.80144 0.77730 0.96221 0.95288 1.19517 0.11472 0.12421 0.42228 1.15966 0.83049 0.89309 0.64930 0.96636 0.96513 0.97827 0.11803 0.18363 0.25578 1.17433 0.81398 0.75656 0.33417 0.84384 0.86123 0.87870 -0.07145 0.10316 -0.23139 1.17440 0.81403 0.76214 0.35275 0.90657 0.83634 0.82244 -0.10156 -0.07791 0.14978 1.17440 0.81402 0.76124 0.36124 0.84984 0.83125 0.88573 0.13692 -0.09215 -0.07012 1.17434 0.81392 0.75372 0.57582 0.89434 0.83619 0.89609 0.09573 0.21486 0.23509 1.17447 0.81378 0.74107 0.75158 0.87555 0.83156 0.83030 0.11861 0.18576 0.06981 1.17436 0.81405 0.75208 0.53562 0.90309 0.93203 0.78750 0.08523 0.15117 0.23188 1.17436 0.81405 0.75187 0.53657 0.82963 0.93960 0.85343 0.18299 0.14091 0.14685 1.17436 0.81405 0.75158 0.53469 0.93346 0.90246 0.78791 0.20057 0.03888 0.22478 1.17436 0.81404 0.75167 0.53514 0.83748 0.90747 0.87758 0.21919 0.03197 0.21788 1.17434 0.81392 0.76096 0.35007 0.88116 0.85100 0.85134 -0.22924 0.07618 -0.12758 1.17435 0.81402 0.75149 0.52148 0.88993 0.83104 0.90616 -0.05487 0.17174 0.16682 1.17442 0.81392 0.73466 0.76142 0.79624 0.86121 0.89320 0.00884 0.21165 0.13138 1.17442 0.81414 0.75610 0.52816 0.93300 0.89975 0.76992 0.15147 -0.03824 0.21980 1.17442 0.81413 0.75617 0.52960 0.81664 0.90690 0.87870 0.21304 -0.04832 0.16879 1.17442 0.81413 0.75630 0.52811 0.91179 0.91873 0.77206 -0.01196 0.11326 0.22967 1.17442 0.81413 0.75643 0.52806 0.80814 0.92720 0.86716 0.14221 0.09925 0.08671 1.17441 0.81418 0.75402 0.53892 0.90800 0.91949 0.77809 0.03556 0.11340 0.21850 1.17441 0.81418 0.75434 0.53914 0.81507 0.92925 0.86094 0.17396 0.11163 0.07851 0.50243 0.17482 0.51391 0.21864 0.51351 0.21657 0.51484 0.23243 0.51456 0.22840 0.50556 0.20837 0.51556 0.25439 0.51538 0.25385 0.51551 0.25500 0.51527 0.25325 0.51528 0.25255 0.51510 0.25120 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 O N N 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 0.019549 0.046888 -0.195940 -0.174113 -0.340359 0.000254 0.536878 0.361005 0.347621 -0.490092 -0.392484 -0.367001 -0.370254 -0.362744 -0.366769 0.597860 -0.172155 -0.386935 -0.208534 -0.210070 -0.206511 -0.203722 -0.254556 -0.251416 0.322748 0.267449 0.269920 0.252724 0.257043 0.286063 0.230051 0.230765 0.229489 0.231476 0.232168 0.233706 0.00000 1.87967006e+00 5.88683084e-01 -4.65772321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7776 1.4963 -1.1839 5.1445 -164.9217 -141.8422 -151.1548 -8.3071 12.2912 4.9018 -12.2821 10.7974 1.4847 -8.3071 12.2912 4.9018 227.2960 -27.0465 117.5304 72.0624 31.4660 12.0900 27.5178 -11.1228 42.5775 -20.2626 -7311.0658 -3349.2445 -1730.9216 -323.4105 -326.7923 -349.0335 509.0210 -451.3705 400.5084 -1697.3976 -1437.2746 -926.9045 132.7947 -79.9153 -189.0772 0 -1871.6807413 4.213E-9 2.472E-5 -9.1314443,8.0275873,1.103857,-6.1761496,9.1382166,3.6443664 C01 [X(C18H12Cl2N2O2)] 1.8796701 0.5886831 -0.4657723 @ -0.000032746 -0.000022830 0.000032942 0.000007641 -0.000002652 -0.000006227 0.000008502 0.000006998 -0.000009443 -0.000019021 0.000006668 0.000009798 -0.000004065 0.000003483 0.000037001 -0.000030668 -0.000053938 0.000026660 0.000010253 0.000028104 -0.000048558 0.000013367 -0.000017001 0.000002250 -0.000003147 -0.000003185 -0.000047113 -0.000074648 -0.000058819 0.000062199 0.000020875 0.000008449 -0.000023204 -0.000000572 0.000019451 -0.000002958 0.000006891 -0.000025753 0.000021585 0.000004199 0.000033476 0.000009244 -0.000005454 0.000009429 0.000008478 0.000135519 0.000075434 -0.000078243 -0.000010689 -0.000003076 0.000005446 -0.000016202 -0.000005159 0.000017494 -0.000014140 0.000010545 0.000005317 -0.000004918 0.000011031 -0.000006208 -0.000007573 -0.000011711 -0.000000425 0.000007968 -0.000000433 0.000015542 -0.000001902 -0.000015952 0.000003699 -0.000003888 0.000009210 -0.000020106 0.000017236 -0.000004326 -0.000007324 -0.000001386 0.000008557 0.000000321 -0.000002771 -0.000007444 -0.000001415 0.000003873 -0.000005228 0.000000968 0.000001194 0.000002251 0.000000204 0.000005215 0.000002261 -0.000003893 -0.000005558 0.000004358 0.000004798 -0.000003749 -0.000000875 -0.000005336 -0.000000153 -0.000005053 0.000003910 0.000004389 0.000004357 -0.000003983 -0.000003816 -0.000003098 0.000005141 -0.000000056 0.000002468 -0.000008562 347.11079999999976 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000266857 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7237.inp" -scrdir="/scratch/" chk=000266857-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 000266857 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 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 2 2 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 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| 0.000165 0.000046 0.051511 0.014590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.888028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2216.9380601022 280 648 280 92 92 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 0 347.11079999999976 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.462318 0.000000 6.733669 4.490080 0.000000 6.848844 2.948073 2.280763 0.000000 3.157796 6.100446 5.003139 6.019885 0.000000 6.094020 3.276137 1.293231 1.286229 4.912359 0.000000 2.819793 4.678528 4.153079 4.812350 1.421932 3.788790 0.000000 3.189260 6.937932 6.192584 6.996836 1.441709 6.001875 2.479973 0.000000 4.354396 6.909856 4.952710 6.451807 1.443123 5.219340 2.466386 2.503835 0.000000 4.106671 4.152068 2.748496 3.581939 2.460527 2.456734 1.417279 3.610872 2.975863 0.000000 1.807291 4.072513 4.968047 5.073113 2.508602 4.288827 1.428208 3.130543 3.689279 2.420121 0.000000 3.783716 8.209468 7.419136 8.364311 2.479544 7.322521 3.710018 1.419392 3.025203 4.888433 4.234258 0.000000 5.525522 8.096402 5.611895 7.281009 2.488837 6.061073 3.658069 2.987961 1.419691 3.993174 4.943388 3.193436 0.000000 3.508432 6.767955 6.399615 6.831357 2.480955 6.026461 2.952855 1.418436 3.690172 3.898545 3.352523 2.451941 4.055634 0.000000 4.729418 6.806701 4.802831 6.446120 2.476177 5.179067 2.978754 3.727681 1.420001 3.253657 4.010590 4.152078 2.453050 4.931916 0.000000 4.609444 2.858834 2.371840 2.387731 3.763504 1.486515 2.472776 4.818258 4.343484 1.408803 2.805089 6.136092 5.387430 4.883915 4.402070 0.000000 2.752129 2.744487 4.779733 4.320920 3.792723 3.825213 2.476871 4.463006 4.861886 2.804166 1.406045 5.622322 6.126618 4.450605 4.992655 2.431756 0.000000 4.081517 1.804253 3.657105 2.936371 4.299295 2.561049 2.877736 5.177156 5.144923 2.452748 2.446090 6.457279 6.330592 5.124128 5.174534 1.419114 1.409343 0.000000 4.532904 9.169147 8.605121 9.400748 3.767960 8.439919 4.879975 2.449555 4.388976 6.060358 5.232450 1.409357 4.345448 2.823105 5.554764 7.245695 6.560286 7.472316 0.000000 6.729308 9.039359 6.078737 8.012633 3.775936 6.761246 4.831257 4.369850 2.450837 4.966252 6.127805 4.384611 1.411080 5.462390 2.823363 6.289957 7.245961 7.334693 5.474300 0.000000 4.295960 7.905918 7.752318 8.075364 3.771306 7.351603 4.334528 2.451474 4.874544 5.300258 4.545912 2.825212 5.020070 1.411553 6.160404 6.226291 5.586907 6.357609 2.441595 6.376713 0.000000 6.099167 7.902707 5.330398 7.253465 3.768136 5.974826 4.339001 4.905727 2.452266 4.388434 5.405734 5.128759 2.826292 6.138439 1.410343 5.464414 6.317278 6.361521 6.478948 2.441731 7.306061 0.000000 4.761423 9.042945 8.761923 9.283677 4.281216 8.463155 5.141256 2.839512 5.165313 6.241926 5.370069 2.454125 5.147540 2.452720 6.429791 7.294273 6.553055 7.438383 1.415903 6.388894 1.413367 7.460830 0.000000 6.983624 8.960756 5.954308 8.004890 4.283422 6.727849 5.114926 5.173425 2.840362 5.138129 6.330117 5.232464 2.454687 6.368988 2.452625 6.330203 7.336781 7.356187 6.451917 1.414500 7.407646 1.414579 7.451477 0.000000 4.991548 5.011110 2.387877 3.820813 2.687335 2.606048 2.176898 3.852732 2.740051 1.093290 3.421228 5.045835 3.461817 4.228128 3.060881 2.153332 3.897125 3.430605 6.237740 4.273722 5.605553 3.947128 6.483756 4.485544 0.000000 4.107337 8.568424 7.574513 8.719809 2.700577 7.596307 4.007140 2.179145 2.792308 5.150582 4.588588 1.094552 2.957072 3.442508 3.674043 6.437773 5.993200 6.809145 2.178317 3.912630 3.919637 4.486498 3.446791 4.592798 5.239088 0.000000 5.680282 8.422669 6.071050 7.570752 2.717124 6.427458 3.941813 2.715000 2.181050 4.346753 5.182474 2.880952 1.094459 3.537729 3.444860 5.736622 6.392726 6.643897 3.780960 2.178535 4.312336 3.920698 4.420668 3.446185 3.849103 2.947399 0.000000 3.677388 5.947121 5.690558 5.898687 2.708816 5.203081 2.681542 2.182167 3.962787 3.339302 3.058376 3.445436 4.442173 1.095378 5.107660 4.131137 3.898010 4.376804 3.918374 5.830230 2.177099 6.347169 3.443654 6.661637 3.739735 4.348500 4.004644 0.000000 4.209209 6.085223 4.705297 6.103505 2.695446 4.893486 2.752948 4.017064 2.181017 3.081101 3.472894 4.547625 3.444820 5.144184 1.095051 3.993590 4.308651 4.547360 5.948420 3.918305 6.414720 2.177588 6.763781 3.444652 3.209282 4.122181 4.349117 5.228454 0.000000 2.853322 2.840037 5.751501 5.032126 4.672573 4.721856 3.460031 5.181908 5.790844 3.896635 2.166703 6.230211 7.078499 5.095143 5.879063 3.424789 1.092944 2.168632 7.053023 8.212403 6.069194 7.206867 6.989006 8.277745 4.989561 6.610320 7.324823 4.600955 5.111846 0.000000 5.290026 10.156316 9.546743 10.431234 4.645437 9.435609 5.824563 3.438866 5.070511 7.024048 6.155142 2.168309 4.909187 3.918762 6.133858 8.237978 7.502584 8.458858 1.095680 5.855352 3.436731 6.919007 2.181205 6.803283 7.164677 2.500490 4.390422 5.014041 6.562552 7.950131 0.000000 7.644260 9.982720 6.824485 8.786302 4.655388 7.567677 5.762485 5.036599 3.439860 5.862543 7.080048 4.925874 2.169455 6.017348 3.918946 7.185302 8.212297 8.277205 5.821095 1.095605 6.777799 3.436978 6.697267 2.179968 5.095302 4.505309 2.499650 6.424774 5.013893 9.188974 6.104334 0.000000 4.933414 8.050386 8.139024 8.218817 4.649083 7.642143 4.998286 3.440482 5.803475 5.826290 5.096973 3.920823 5.939390 2.170649 7.087039 6.588706 5.941264 6.643975 3.437467 7.295672 1.095630 8.253209 2.179475 8.353237 6.160706 5.015239 5.182051 2.497705 7.302565 6.349126 4.346850 7.654892 0.000000 6.633295 8.091305 5.612644 7.530961 4.643616 6.289756 5.018870 5.847262 3.441274 4.980381 5.941997 6.066742 3.921752 7.082377 2.169537 5.868201 6.711826 6.697211 7.428426 3.437163 8.279192 1.095478 8.438943 2.180429 4.609897 5.367000 5.016158 7.245828 2.499269 7.540216 7.832101 4.346629 9.224077 0.000000 5.638110 9.952540 9.793263 10.240218 5.376244 9.469484 6.209821 3.934543 6.233936 7.298676 6.362544 3.445928 6.130838 3.445399 7.498930 8.311653 7.491582 8.404591 2.184035 7.315133 2.182018 8.494602 1.095032 8.421932 7.539403 4.351405 5.343484 4.348382 7.840406 7.850245 2.517154 7.529121 2.515922 9.476330 0.000000 8.036135 9.855787 6.629672 8.775957 5.378375 7.516643 6.181304 6.243141 3.935325 6.120682 7.387737 6.222770 3.446647 7.433709 3.444855 7.248545 8.352912 8.310705 7.387074 2.182809 8.436683 2.182700 8.423815 1.094965 5.410988 5.526320 4.350617 7.728807 4.349365 9.290600 7.651219 2.515961 9.380812 2.516461 9.359997 0.000000 C18H12Cl2N2O2 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 0 347.11079999999976 AuxInfo=1/0/N:23,24,19,21,20,22,12,14,13,15,17,10,8,9,11,18,7,16,1,2,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s1s7;s8;s9;s8;s9;s6s10;s11;s2s16s17;s12;s13;s14;s15;s19s21;s20s22;s10;s12;s13;s14;s15;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2644561 0.1539896 0.1155666 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= 15576 NPrTT= 79144 LenC2= 13207 LenP2D= 41359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.34D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1871.19989013273 -1871.36356247257 -0.163672339840 -1871.54521301806 -0.181650545487 -1869.06785736567 2.477355652390 -1871.28956632581 -2.221708960137 -1871.66527887488 -0.375712549072 -1871.67338910974 -0.008110234863 -1871.67976697163 -0.006377861883 -1871.68056207687 -0.000795105239 -1871.68063715520 -0.000075078333 -1871.68064140876 -0.000004253557 -1871.68078499438 -0.000143585621 -1871.68078041126 0.000004583118 -1871.68078549065 -0.000005079387 -1871.68078530370 0.000000186945 -1871.68078580536 -0.000000501661 -1871.68078582884 -0.000000023481 -1871.68078583040 -0.000000001554 -1871.68078583055 -0.000000000155 -1871.68078583054 0.000000000007 -1871.68078583 20 1.864463030147e+03 -8.835472055230e+03 2.882390179150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188988. IVT= 257638 IEndB= 257638 NGot= 939524096 MDV= 165428989 LenX= 165428989 LenY= 165350148 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= 39340 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942227. 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= 39340 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= 1.73D-14 1.00D-09 XBig12= 9.46D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 6.64D+02 1.07D+01. 108 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.33D+00 1.58D-01. 108 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 5.14D-03 7.65D-03. 93 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.95D-06 1.05D-04. 25 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.91D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 4.68D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 553 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.334 1.301 276.935 -1.820 5.206 164.300 655.691 35.227 572.550 10.571 -2.597 330.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4270S Sat Mar 3 11:56:24 2018 -100.73180 -100.72987 -18.81001 -18.80747 -14.22136 -14.05885 -10.00857 -10.00473 -9.99880 -9.99550 -9.96522 -9.96397 -9.95875 -9.95492 -9.92042 -9.92041 -9.91997 -9.91940 -9.91915 -9.91906 -9.91877 -9.91721 -9.91639 -9.91529 -9.21069 -9.20866 -7.03673 -7.03512 -7.02285 -7.02190 -7.02071 -7.01956 -1.11940 -0.96359 -0.91281 -0.85501 -0.81951 -0.79354 -0.79069 -0.77789 -0.74245 -0.71695 -0.70127 -0.68985 -0.68711 -0.66467 -0.64391 -0.60400 -0.58488 -0.57450 -0.55761 -0.55438 -0.53070 -0.50746 -0.50361 -0.48671 -0.47835 -0.47088 -0.46181 -0.45299 -0.44410 -0.44009 -0.43048 -0.42126 -0.41237 -0.40390 -0.40298 -0.39381 -0.38815 -0.38776 -0.38509 -0.37456 -0.34982 -0.34436 -0.33908 -0.33433 -0.32726 -0.31895 -0.31529 -0.31232 -0.29989 -0.29317 -0.28515 -0.27346 -0.26464 -0.26086 -0.25526 -0.24515 -0.24121 -0.23991 -0.23669 -0.18733 -0.14489 -0.08661 -0.07237 -0.06272 -0.05442 -0.05365 -0.04437 -0.02689 -0.02352 0.04986 0.05824 0.07617 0.08148 0.08589 0.09267 0.11066 0.11736 0.12132 0.12157 0.12378 0.12668 0.12953 0.13418 0.13770 0.14221 0.14637 0.14896 0.16370 0.18372 0.18835 0.19410 0.19770 0.20649 0.21530 0.21909 0.22906 0.23553 0.24491 0.25082 0.25683 0.25828 0.26310 0.27347 0.27694 0.28070 0.28769 0.29027 0.29848 0.30655 0.30993 0.32025 0.32443 0.32935 0.33539 0.33724 0.33876 0.34690 0.34743 0.35014 0.35209 0.35795 0.36339 0.36892 0.37296 0.37753 0.38352 0.38976 0.39460 0.39910 0.40504 0.41232 0.41706 0.42218 0.43031 0.43298 0.44110 0.45377 0.46031 0.46495 0.47479 0.48410 0.49018 0.50272 0.50783 0.51973 0.52352 0.52889 0.53035 0.54335 0.56225 0.56952 0.57604 0.58819 0.59573 0.59865 0.60718 0.61632 0.62092 0.62324 0.63537 0.64226 0.64470 0.64960 0.65427 0.66253 0.67817 0.68230 0.70084 0.70568 0.71274 0.71595 0.72678 0.75161 0.76798 0.78844 0.80630 0.83323 0.85110 0.88111 0.88655 0.89995 0.90909 0.91282 0.92352 0.93048 0.94356 0.95899 0.96649 0.96925 0.99203 1.00330 1.00934 1.02319 1.02632 1.05033 1.06918 1.07608 1.09392 1.11831 1.12913 1.13533 1.17254 1.17920 1.19174 1.24612 1.26249 1.28738 1.32037 1.33616 1.37157 1.40743 1.48766 1.49308 1.54117 1.59276 1.71301 5.85531 5.86972 5.88562 5.88833 5.90385 5.92576 8.79641 8.87515 22.22365 22.31956 22.33993 22.50256 22.53502 22.53973 22.54655 22.55186 22.55900 22.61495 22.62349 22.62608 22.64351 22.67781 22.67950 22.74013 22.75766 22.75989 31.32639 31.58641 41.44091 41.53631 217.69688 217.79269 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 O N N 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 0.019571 0.046863 -0.195937 -0.174102 -0.340328 0.000277 0.536590 0.361008 0.347647 -0.490056 -0.392382 -0.367047 -0.370143 -0.362733 -0.366713 0.597752 -0.172162 -0.386901 -0.208567 -0.210074 -0.206419 -0.203762 -0.254594 -0.251412 0.322790 0.267460 0.269835 0.252766 0.257071 0.286070 0.230064 0.230769 0.229436 0.231470 0.232195 0.233698 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 24 Cl Cl O O N N C C C C C C C C C C C C C C C C C C 0.019571 0.046863 -0.195937 -0.174102 -0.340328 0.000277 0.536590 0.361008 0.347647 -0.167266 -0.392382 -0.099587 -0.100308 -0.109967 -0.109642 0.597752 0.113908 -0.386901 0.021498 0.020695 0.023017 0.027709 -0.022400 -0.017714 0.00000 1.86309993e+00 -5.65224361e-01 5.53004045e-01 3.32333878e+02 1.30124071e+00 2.76934747e+02 -1.82027434e+00 5.20638685e+00 1.64299611e+02 -6.7523 0.0013 0.0025 0.0026 1.8040 5.0902 21.9852 33.2376 38.3082 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 21.8983 33.2133 38.3040 42.9887 51.5057 59.0267 73.8359 78.9845 150.8893 160.4381 173.7015 196.8815 210.6025 228.6045 245.6439 255.2490 294.7576 313.2640 341.9590 368.4274 405.9884 408.9506 420.8376 452.0267 457.6856 498.4006 515.6757 538.1414 565.1063 582.3090 612.0973 614.8291 636.5932 657.1462 678.5115 693.4224 696.0657 698.0211 717.1498 734.7934 757.2375 760.7594 817.0626 836.9246 843.5050 862.1572 895.3672 909.5420 912.4741 923.2723 966.3510 971.4121 974.2707 986.1333 986.3476 990.2561 991.5591 1025.0704 1027.4152 1050.8933 1085.4274 1088.6536 1117.9677 1172.6545 1173.2259 1177.4581 1186.8370 1191.0473 1204.6804 1242.4401 1269.8145 1277.4422 1311.4133 1325.3091 1340.6455 1370.6073 1379.2622 1386.5331 1397.9780 1440.0956 1446.2742 1458.1171 1478.9367 1480.5770 1534.4328 1585.1754 1586.7975 1594.0099 1603.5109 1613.1401 3129.0693 3131.1558 3135.2357 3137.4929 3148.6268 3150.9616 3156.8856 3158.6621 3170.5122 3171.7466 3173.9213 3179.2677 8.3694 8.6124 5.1274 13.0001 5.7478 5.1051 6.5740 5.0962 8.5383 7.2783 13.0139 11.4230 7.0335 5.6289 6.2501 5.8063 15.0189 5.2480 9.1384 10.5926 2.8845 2.9031 6.6585 3.8023 5.5842 4.2338 4.4719 5.9130 7.2705 7.7797 6.2407 6.4184 6.0957 7.3934 5.7772 3.2238 2.4141 2.4879 6.3530 10.7796 1.7669 1.6871 6.9439 1.2574 1.2569 1.4070 2.3626 1.4149 1.4735 2.1565 5.5566 1.3782 1.4064 6.0972 6.0905 1.3106 1.3076 2.2265 2.0301 6.2307 1.5632 1.5555 2.0377 1.0583 1.0515 2.3424 1.1173 1.3434 11.3024 1.2526 4.6262 3.6605 1.7058 1.4762 2.9734 8.5148 8.7686 9.3540 10.6650 2.3718 2.4615 3.3338 2.3057 2.3246 9.6110 6.9223 6.9387 6.6705 6.0345 6.2202 1.0849 1.0849 1.0881 1.0882 1.0929 1.0927 1.0961 1.0960 1.1015 1.1015 1.0914 1.0929 0.0024 0.0056 0.0044 0.0142 0.0090 0.0105 0.0211 0.0187 0.1145 0.1104 0.2313 0.2609 0.1838 0.1733 0.2222 0.2229 0.7688 0.3034 0.6296 0.8471 0.2801 0.2861 0.6948 0.4577 0.6892 0.6196 0.7006 1.0089 1.3680 1.5543 1.3776 1.4295 1.4555 1.8811 1.5670 0.9133 0.6891 0.7142 1.9251 3.4291 0.5969 0.5753 2.7313 0.5189 0.5269 0.6162 1.1160 0.6897 0.7228 1.0831 3.0573 0.7663 0.7865 3.4934 3.4911 0.7572 0.7574 1.3784 1.2626 4.0542 1.0851 1.0862 1.5005 0.8574 0.8527 1.9133 0.9272 1.1228 9.6641 1.1392 4.3949 3.5194 1.7285 1.5277 3.1487 9.4243 9.8282 10.5952 12.2803 2.8981 3.0335 4.1761 2.9713 3.0024 13.3326 10.2484 10.2937 9.9860 9.1420 9.5367 6.2583 6.2668 6.3015 6.3115 6.3835 6.3922 6.4359 6.4428 6.5239 6.5288 6.4778 6.5085 0.8458 0.3866 1.3124 0.0815 0.2455 1.3886 0.3620 0.2724 0.6280 1.5478 0.3855 0.9416 1.9020 3.1679 1.0901 1.0394 0.1636 1.8969 1.6811 2.6874 2.6756 1.1596 2.5036 12.1444 4.9271 22.7540 8.2917 27.8076 21.8459 12.5712 0.0870 1.4168 8.9903 10.9108 3.4153 11.9567 37.8154 40.5889 2.1959 10.1308 8.1640 92.8190 45.2789 0.3132 0.4678 9.4698 3.4129 3.2675 7.7168 12.4726 15.9468 0.4878 0.2322 0.1507 0.3912 0.0709 0.0358 2.1421 13.2770 66.3147 12.6295 6.6870 15.5393 0.3965 0.1077 4.5991 4.8099 2.3328 294.8463 1.9591 78.3443 108.5706 18.0545 10.2691 78.4068 17.0553 32.0111 1.4725 79.3992 9.6451 69.5472 260.8616 123.0797 98.3561 33.3100 22.9590 42.7451 4.3937 94.1781 22.2813 6.3011 4.6955 3.0662 2.9771 20.1579 21.2607 26.7152 14.2597 18.8687 14.8794 7.2321 0.2981 17 17 8 8 7 7 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 -0.04 -0.15 -0.13 -0.02 -0.02 -0.07 0.01 0.12 0.26 -0.01 0.16 0.11 -0.01 -0.02 0.03 0.00 0.11 0.15 0.00 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