Gaussian 09 GINC-KIMIK2026 CBGUSER 000238888 EM64L-G09RevD.01 11-Jan-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 333.4480609999999 0 1 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27968.inp" -scrdir="/scratch/" chk=000238888.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 000238888 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 3 1 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 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 (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 1 2 3 4 4 4 4 5 6 7 7 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 11 18 19 5 6 8 9 13 14 9 26 10 20 11 12 15 16 21 18 22 23 19 24 25 17 27 17 28 29 30 31 32 33 1.7307 1.7878 1.7873 1.6516 1.6617 1.4722 1.8996 1.4438 1.4495 1.4245 0.9855 1.4924 1.1115 1.4025 1.4075 1.3968 1.3961 1.0957 1.5249 1.1055 1.1133 1.5221 1.1118 1.1115 1.3972 1.0902 1.3993 1.0902 1.0899 1.1062 1.1115 1.1133 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 4 4 9 4 4 4 7 7 10 9 9 11 1 1 10 10 10 16 5 5 5 18 18 22 6 6 6 19 19 24 11 11 17 12 12 17 15 15 16 2 2 2 13 13 30 3 3 3 14 14 32 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 8 9 8 9 9 13 14 26 7 10 20 10 20 20 11 12 12 10 15 15 16 21 21 18 22 23 22 23 23 19 24 25 24 25 25 17 27 27 17 28 28 16 29 29 13 30 31 30 31 31 14 32 33 32 33 33 100.7862 112.28 106.7002 116.942 98.7664 119.0569 118.7951 117.0669 110.7857 95.131 108.7832 113.8246 114.2882 109.1314 114.2497 122.0526 120.2018 117.7456 120.2567 117.5224 122.2209 120.7096 119.4959 119.7826 108.0822 113.2942 101.8543 113.1351 111.0442 108.8823 106.0212 103.266 112.8203 111.3554 113.4404 109.46 118.9776 120.4234 120.5974 120.342 119.6715 119.9819 120.0038 119.8458 120.1493 111.0233 107.3085 107.9989 111.8208 110.5122 108.0178 110.9695 107.8592 107.4599 110.3335 111.9427 108.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 5 8 9 5 5 5 6 6 6 8 8 8 4 4 4 4 4 4 26 26 26 4 4 7 7 20 20 9 9 12 12 9 9 11 11 1 1 10 10 10 10 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 11 11 27 27 12 12 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 13 13 13 14 14 14 7 10 20 7 10 20 7 10 20 18 22 23 19 24 25 4 10 20 11 12 11 12 11 12 1 15 1 15 16 21 16 21 17 27 17 27 17 28 17 28 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 16 29 16 29 15 29 15 29 -39.8985 -165.1037 62.7598 -120.2717 1.7181 130.7404 52.1318 169.9554 -61.4061 156.2521 -85.9243 42.7143 -76.1489 41.6747 170.3132 101.6694 -24.5281 -141.2972 -119.7385 123.0708 5.0006 162.8474 49.5691 -79.7383 110.0691 -69.8834 -145.032 35.0155 -18.3312 161.7163 0.2985 -179.7307 -179.7479 0.2229 179.9302 1.1877 -0.0244 -178.7668 179.7502 -0.708 -0.2213 179.3205 -0.1712 -179.3921 178.5677 -0.6532 -106.1935 133.9906 13.6236 20.0971 -99.7189 139.9141 142.8805 23.0645 -97.3025 106.3223 -13.1683 -133.6239 -142.0471 98.4623 -21.9934 -18.032 -137.5226 102.0218 0.0184 179.6296 -179.5226 0.0886 0.1743 -179.4357 179.3928 -0.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 12561 NPrTT= 60468 LenC2= 10909 LenP2D= 32951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.82D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00127 0.00184 0.00327 0.00384 0.00501 0.00506 0.01163 0.01531 0.01742 0.02057 0.02092 0.02114 0.02121 0.02126 0.02139 0.02243 0.02348 0.04970 0.05303 0.05607 0.05629 0.05692 0.05817 0.05960 0.06042 0.06211 0.06469 0.07060 0.07730 0.08868 0.11101 0.11243 0.12576 0.13418 0.13852 0.14880 0.15161 0.15880 0.15973 0.16000 0.16001 0.16016 0.16058 0.16171 0.16799 0.18083 0.18735 0.19819 0.19904 0.21204 0.22017 0.22300 0.22495 0.22647 0.23226 0.24363 0.24963 0.25099 0.25269 0.26691 0.27491 0.29049 0.30542 0.30646 0.31928 0.32293 0.32391 0.32474 0.32583 0.32673 0.32969 0.33033 0.33105 0.33320 0.34153 0.34770 0.34799 0.34840 0.35489 0.36799 0.37026 0.40492 0.41650 0.42020 0.42196 0.43607 0.45491 0.46039 0.46111 0.47721 0.50609 0.73996 RFO step: Lambda=-6.20607686D-09. 1 2 0.00046701 0.00000009 0.00000006 0.00000000 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 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 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 3.46215 3.57157 3.56313 3.29475 3.28290 3.00870 3.63526 2.78939 2.79810 2.75144 1.87648 2.86046 2.07697 2.67288 2.68817 2.65860 2.66232 2.07402 2.87106 2.09196 2.09592 2.86582 2.09485 2.08959 2.66866 2.06648 2.67098 2.06840 2.06909 2.08087 2.07726 2.07772 2.08102 1.82406 1.92025 1.88151 2.04777 1.75617 2.01598 2.10773 2.08873 1.91661 1.87499 1.93589 1.86835 2.00137 1.83688 1.93893 2.14131 2.09190 2.04941 2.09936 2.04751 2.13631 2.11424 2.07669 2.09123 1.88750 1.95004 1.88143 1.93559 1.89697 1.91076 1.87878 1.88956 1.92109 1.90825 1.95413 1.91072 2.07712 2.09598 2.11007 2.09343 2.09211 2.09751 2.09578 2.08378 2.10358 1.94674 1.84204 1.84264 1.94420 1.94235 1.94106 1.94902 1.84695 1.84775 1.94847 1.93261 1.93495 -0.78186 -2.99497 1.07593 -1.60733 0.52425 2.72621 1.10937 -2.97401 -0.85615 3.01432 -1.06906 1.04880 -1.04577 1.15404 -3.01128 2.45199 0.31697 -1.78314 -2.70931 1.51282 -0.57509 1.22728 -0.93308 -3.06915 2.15560 -1.02292 -2.00004 1.10463 0.07977 -3.09875 -0.04650 3.09464 3.13117 -0.01088 -3.09379 0.09670 0.01280 -3.07990 -3.14030 -0.00322 0.00173 3.13881 -0.00572 -3.13013 3.08658 -0.03783 -1.29841 2.93146 0.75445 0.84544 -1.20788 2.89830 2.94675 0.89343 -1.28358 1.23162 -0.83218 -2.99716 -3.00261 1.21677 -0.94821 -0.88204 -2.94585 1.17236 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-0.00007 -0.00006 0.00024 0.00027 0.00027 0.00075 0.00074 0.00071 0.00013 0.00008 0.00023 0.00017 0.00028 0.00023 -0.00001 -0.00006 0.00005 -0.00001 0.00005 0.00012 0.00000 0.00007 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00004 -0.00012 -0.00012 -0.00009 -0.00006 -0.00007 -0.00004 -0.00011 -0.00012 -0.00009 -0.00002 -0.00002 -0.00008 -0.00005 -0.00005 -0.00010 -0.00006 -0.00006 -0.00012 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 3.46212 3.57158 3.56321 3.29475 3.28290 3.00863 3.63536 2.78934 2.79811 2.75137 1.87647 2.86050 2.07697 2.67288 2.68817 2.65861 2.66232 2.07403 2.87106 2.09196 2.09593 2.86580 2.09485 2.08959 2.66866 2.06649 2.67097 2.06840 2.06909 2.08087 2.07725 2.07771 2.08102 1.82410 1.92022 1.88145 2.04772 1.75608 2.01616 2.10786 2.08870 1.91662 1.87510 1.93584 1.86826 2.00137 1.83693 1.93892 2.14130 2.09189 2.04943 2.09937 2.04753 2.13629 2.11423 2.07669 2.09123 1.88755 1.95006 1.88142 1.93558 1.89693 1.91074 1.87882 1.88953 1.92111 1.90823 1.95413 1.91072 2.07713 2.09597 2.11007 2.09343 2.09212 2.09751 2.09579 2.08378 2.10358 1.94679 1.84203 1.84265 1.94418 1.94232 1.94106 1.94901 1.84693 1.84771 1.94853 1.93260 1.93496 -0.78169 -2.99474 1.07600 -1.60729 0.52426 2.72634 1.10896 -2.97439 -0.85662 3.01390 -1.06945 1.04832 -1.04622 1.15362 -3.01179 2.45196 0.31690 -1.78319 -2.70907 1.51309 -0.57482 1.22803 -0.93234 -3.06843 2.15573 -1.02284 -1.99981 1.10481 0.08005 -3.09852 -0.04651 3.09458 3.13121 -0.01089 -3.09374 0.09682 0.01280 -3.07983 -3.14035 -0.00326 0.00174 3.13883 -0.00570 -3.13009 3.08652 -0.03787 -1.29853 2.93134 0.75436 0.84537 -1.20795 2.89826 2.94663 0.89331 -1.28366 1.23160 -0.83220 -2.99724 -3.00266 1.21672 -0.94831 -0.88210 -2.94591 1.17225 0.00584 3.13768 -3.13121 0.00064 -0.00388 -3.13562 3.12046 -0.01128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002026 0.000467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.086091e-09 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 1 2 3 4 4 4 4 5 6 7 7 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 11 18 19 5 6 8 9 13 14 9 26 10 20 11 12 15 16 21 18 22 23 19 24 25 17 27 17 28 29 30 31 32 33 1.8321 1.89 1.8855 1.7435 1.7372 1.5921 1.9237 1.4761 1.4807 1.456 0.993 1.5137 1.0991 1.4144 1.4225 1.4069 1.4088 1.0975 1.5193 1.107 1.1091 1.5165 1.1085 1.1058 1.4122 1.0935 1.4134 1.0945 1.0949 1.1011 1.0992 1.0995 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 8 4 4 9 4 4 4 7 7 10 9 9 11 1 1 10 10 10 16 5 5 5 18 18 22 6 6 6 19 19 24 11 11 17 12 12 17 15 15 16 2 2 2 13 13 30 3 3 3 14 14 32 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 8 9 8 9 9 13 14 26 7 10 20 10 20 20 11 12 12 10 15 15 16 21 21 18 22 23 22 23 23 19 24 25 24 25 25 17 27 27 17 28 28 16 29 29 13 30 31 30 31 31 14 32 33 32 33 33 104.5107 110.0221 107.8024 117.3288 100.6213 115.5073 120.7642 119.6754 109.8137 107.4292 110.9182 107.0486 114.67 105.2456 111.0922 122.6882 119.857 117.4227 120.2848 117.314 122.4013 121.137 118.9855 119.8185 108.1458 111.7292 107.7979 110.9012 108.6882 109.4783 107.6464 108.2638 110.0706 109.3349 111.9633 109.4759 119.0105 120.0906 120.8984 119.9449 119.8693 120.1785 120.0795 119.392 120.5261 111.5403 105.5411 105.5755 111.3946 111.2883 111.2143 111.6705 105.8227 105.8683 111.6393 110.7302 110.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 9 5 8 9 5 5 5 6 6 6 8 8 8 4 4 4 4 4 4 26 26 26 4 4 7 7 20 20 9 9 12 12 9 9 11 11 1 1 10 10 10 10 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 11 11 27 27 12 12 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 13 13 13 14 14 14 7 10 20 7 10 20 7 10 20 18 22 23 19 24 25 4 10 20 11 12 11 12 11 12 1 15 1 15 16 21 16 21 17 27 17 27 17 28 17 28 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 16 29 16 29 15 29 15 -44.7974 -171.5989 61.6463 -92.0933 30.0371 156.2003 63.5623 -170.3983 -49.0537 172.7077 -61.2529 60.0917 -59.918 66.1215 -172.5339 140.4887 18.161 -102.1663 -155.2322 86.6782 -32.9504 70.3182 -53.4615 -175.8492 123.5066 -58.6088 -114.5937 63.2909 4.5702 -177.5452 -2.6641 177.3101 179.4027 -0.6231 -177.261 5.5405 0.7334 -176.4652 -179.926 -0.1845 0.0991 179.8406 -0.3276 -179.343 176.8478 -2.1676 -74.3933 167.9603 43.227 48.44 -69.2064 166.0603 168.8362 51.1899 -73.5435 70.5669 -47.6806 -171.7245 -172.0368 69.7157 -54.3282 -50.5371 -168.7846 67.1715 0.3342 179.7771 -179.4051 0.0378 -0.2214 -179.6579 178.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.4480609999999 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505665 0.000000 4.209453 5.970883 0.000000 4.266412 4.019604 4.228225 0.000000 5.357827 3.575035 5.746426 1.651557 0.000000 3.741597 2.901740 3.549093 1.661749 2.552699 0.000000 4.352453 5.668683 5.877649 2.474209 2.831586 3.765048 0.000000 5.231117 5.123477 4.091218 1.472203 2.595899 2.673142 3.211463 0.000000 3.075164 4.920955 4.662213 1.899579 2.852914 2.707763 1.424534 2.914144 0.000000 2.721814 5.959287 3.953243 2.767893 4.129129 3.361303 2.450600 3.242834 1.492388 0.000000 1.730672 6.239612 3.639294 3.771927 5.158694 3.793361 3.687258 4.334246 2.532937 1.402491 0.000000 4.011743 7.022799 4.269905 3.334180 4.714154 4.268846 2.888295 3.198250 2.514242 1.407453 2.405375 0.000000 5.291984 2.734503 6.371155 2.666300 1.443758 2.856802 3.468516 3.902296 3.342525 4.755306 5.544988 5.633840 0.000000 4.462784 3.469340 2.731016 2.656039 3.650807 1.449504 4.972785 2.988688 3.894866 4.143837 4.388455 4.815175 4.101469 0.000000 2.679600 7.454998 3.688353 4.912357 6.408273 4.918484 4.843409 5.176176 3.824220 2.450897 1.396764 2.803194 6.896551 5.216029 0.000000 4.503853 8.122351 4.309559 4.574600 6.047477 5.290150 4.251686 4.255680 3.800546 2.436567 2.773638 1.396075 6.963065 5.577356 2.421869 0.000000 3.982231 8.314184 4.032535 5.238343 6.782443 5.566190 5.064279 5.136881 4.314032 2.821693 2.407107 2.424985 7.510919 5.755346 1.397228 1.399252 0.000000 6.126463 1.787815 6.640119 3.521749 2.403388 3.177821 4.905533 4.559466 4.597030 5.880225 6.532438 6.761227 1.524863 4.035211 7.832352 8.021208 8.495502 0.000000 3.804925 4.299024 1.787321 3.656794 4.878027 2.373957 5.597016 4.018946 4.297213 4.132533 3.883390 4.892243 5.183410 1.522095 4.455307 5.358130 5.165158 5.222434 0.000000 2.599903 4.517979 5.084963 2.559210 3.157031 2.836662 2.074264 3.828204 1.111497 2.196638 2.721448 3.450628 3.140498 4.158053 4.109264 4.618322 4.882837 4.381486 4.428495 0.000000 4.888229 7.149226 4.915521 3.205201 4.373838 4.484255 2.604189 2.819580 2.718618 2.167936 3.402380 1.095666 5.464717 5.075939 3.898672 2.160804 3.415547 6.623249 5.447750 3.782146 0.000000 4.370969 2.719382 6.061721 2.759566 2.137497 2.665243 3.278859 4.188184 2.877778 4.258751 4.850114 5.340001 1.105495 4.046223 6.233341 6.618070 6.999509 2.207255 4.841048 2.355088 5.366903 0.000000 6.027873 3.635155 7.381247 3.440098 1.996074 3.920330 3.601996 4.564464 3.869823 5.350210 6.238314 6.141692 1.113323 5.179690 7.603338 7.518092 8.160055 2.187217 6.268027 3.660151 5.849260 1.805055 0.000000 5.214267 2.862620 3.629131 3.341241 3.901966 2.019139 5.705551 3.752102 4.704172 5.147934 5.376678 5.875464 4.117632 1.111850 6.250210 6.683302 6.851760 3.639515 2.187583 4.823358 6.072895 4.178170 5.203552 0.000000 5.147185 4.310026 2.714545 2.677898 3.760544 2.141526 5.048421 2.424794 4.148088 4.266958 4.711242 4.613989 4.547223 1.111475 5.404814 5.314837 5.675126 4.542849 2.213166 4.666893 4.723897 4.675702 5.543874 1.815211 0.000000 4.481016 6.518894 6.391639 3.396963 3.801656 4.606861 0.985487 4.023014 1.999217 2.603222 3.730264 2.898312 4.330877 5.793930 4.761146 4.125160 4.915799 5.806253 6.258785 2.486005 2.684189 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4.926490 5.514387 3.466549 4.915033 0.000000 6.141908 4.498747 2.955614 2.850558 3.870993 2.130471 5.449578 2.761331 4.404206 4.520591 5.325270 4.470926 4.695359 1.105761 5.998916 5.244665 5.960398 5.259980 2.185620 4.890790 4.201497 4.430041 5.642956 1.808027 0.000000 4.824133 6.979352 6.445614 2.949156 3.740075 4.426380 0.992990 3.067241 2.021409 2.666899 3.907105 2.811637 4.666045 5.582293 4.913588 4.081274 4.977134 6.002863 6.596673 2.882067 2.462406 4.930856 4.506681 6.165937 5.435922 0.000000 2.877723 9.250038 4.950633 6.030723 7.406068 5.594974 5.653782 6.757548 4.740894 3.455708 2.172047 3.917900 7.557802 6.502105 1.093537 3.444636 2.185439 8.959088 6.121421 4.763876 5.014290 6.840038 7.660392 7.451565 6.808586 5.888789 0.000000 5.728803 9.346473 4.815660 5.252475 6.944051 5.554304 5.159735 4.829354 4.712830 3.453703 3.897353 2.172282 7.890361 6.037908 3.440523 1.094550 2.179723 9.190031 6.209971 5.592023 2.499959 7.620029 8.181958 7.096665 5.592152 4.634836 4.352276 0.000000 4.945387 10.173256 4.937965 6.426711 8.075349 6.241229 6.172337 6.557917 5.457570 3.944842 3.420224 3.438958 8.648144 6.848718 2.170452 2.183740 1.094917 10.028514 6.551839 5.955500 4.345492 8.103356 8.871166 7.933916 6.756351 5.992425 2.511157 2.519811 0.000000 6.842196 2.428952 7.946120 4.883046 3.391066 4.918853 6.052659 6.046977 5.651615 6.961459 7.511500 7.949738 2.177468 5.505029 8.850567 9.228212 9.630567 1.101149 6.469415 5.093562 7.834258 2.594488 2.446760 4.848649 6.193674 6.760171 9.392040 10.025138 10.679056 0.000000 7.365147 2.428181 7.885671 4.259133 2.564808 4.761268 5.560990 5.029802 5.385741 6.764487 7.622129 7.494164 2.174688 5.223521 8.953521 8.842882 9.498438 1.099238 6.492650 5.163037 7.136107 3.086439 2.590990 4.580361 5.610930 6.057742 9.669920 9.495667 10.564752 1.815724 0.000000 5.054913 4.759696 2.427877 4.324543 5.108981 2.591239 6.481738 5.190961 5.071851 4.973932 4.970313 5.532386 5.060568 2.176798 5.530138 6.042796 6.043347 5.646066 1.099481 4.968266 5.865705 4.184215 5.936800 2.576226 3.099515 6.851911 5.891317 6.724384 6.731946 6.147957 6.475774 0.000000 6.619313 5.130443 2.429693 4.901501 5.735260 3.387455 7.377969 5.262545 6.066376 5.922021 6.169104 6.096356 6.006707 2.166756 6.583751 6.513170 6.748140 6.371482 1.101228 6.220789 6.199383 5.353976 7.008242 2.463043 2.583558 7.548882 7.062745 6.940594 7.337989 7.029845 7.008948 1.812184 0.000000 0.3357705 0.1749579 0.1510246 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= 238 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 60468 LenC2= 10712 LenP2D= 31857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.48D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2448.06047339854 -2447.88191753665 0.178555861890 -2448.32226407877 -0.440346542123 -2448.46838370287 -0.146119624101 -2448.55502768771 -0.086643984837 -2448.56073241166 -0.005704723952 -2448.56169190114 -0.000959489485 -2448.56189325212 -0.000201350980 -2448.56190781063 -0.000014558505 -2448.56208937734 -0.000181566706 -2448.56208752176 0.000001855571 -2448.56209114229 -0.000003620526 -2448.56209160702 -0.000000464730 -2448.56209170918 -0.000000102158 -2448.56209171236 -0.000000003182 -2448.56209171278 -0.000000000419 -2448.56209171274 0.000000000039 -2448.56209171270 0.000000000042 -2448.56209171 18 2.441867953702e+03 -1.024256529014e+04 3.127387347503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27342258e-01 2.79944425e-01 -1.19705393e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021526818 -0.016140668 -0.038268756 -0.007301034 -0.036784578 -0.015907783 0.034045581 -0.005408749 0.019216603 -0.000699210 0.004766084 -0.103106328 -0.013211944 0.021334655 0.006467218 0.001141343 -0.015780673 -0.004821545 0.008673382 0.037570886 0.000390029 0.036127078 -0.000088316 0.121737472 -0.008783542 -0.002676606 0.001481315 0.001208066 -0.000697188 -0.005206885 0.015943918 0.007100384 0.020005120 -0.002814684 0.009454650 0.007797353 -0.012746922 0.024101303 -0.003682343 -0.019430462 -0.016397369 -0.005170699 0.004299631 -0.004619654 -0.002493533 0.004746643 0.004230818 0.008620422 0.008577025 -0.004226721 0.002170459 -0.013257697 0.023847240 0.008270655 -0.024131662 -0.010581432 -0.020337681 -0.000000965 -0.010422551 0.006881400 -0.001443028 -0.000809990 -0.001043027 -0.002473885 -0.001552122 -0.000056840 -0.002564911 -0.006661510 -0.004218490 0.004528345 -0.004216107 0.003003831 0.000669158 -0.000384214 -0.004443546 0.003942217 0.003643539 -0.001485537 0.000168591 -0.001620899 -0.001876825 0.001437472 0.001035332 0.002563399 0.002989150 -0.001873146 0.000517837 0.002610466 -0.001019639 -0.000201026 0.003372361 0.003426986 -0.006825854 -0.004863597 -0.000567567 0.008343431 0.000769934 0.002017823 0.001680153 0.121737472 0.020036895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2448.62407401027 -2448.62408851068 -0.000014500413 -2448.62408775146 0.000000759217 -2448.62408872111 -0.000000969645 -2448.62408874326 -0.000000022155 -2448.62408875568 -0.000000012420 -2448.62408875700 -0.000000001312 -2448.62408875703 -0.000000000030 -2448.62408875710 -0.000000000079 -2448.62408876 9 2.440226940840e+03 -9.986352046014e+03 3.000112591112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716423 -100.697940 -100.686294 -76.494777 -18.800259 -18.797629 -18.796959 -18.750412 -9.998979 -9.983371 -9.981730 -9.972294 -9.972238 -9.964129 -9.949116 -9.932220 -9.930617 -9.929463 -9.925900 -9.195440 -9.176592 -9.164896 -7.021061 -7.007432 -7.007317 -7.002376 -6.990845 -6.988910 -6.988372 -6.977019 -6.976693 -6.466175 -4.683394 -4.682735 -4.680265 -0.976494 -0.964606 -0.939171 -0.884458 -0.825328 -0.781949 -0.773269 -0.772766 -0.728734 -0.694421 -0.685059 -0.681876 -0.652082 -0.590875 -0.574827 -0.568176 -0.558953 -0.537775 -0.499586 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57.408760 57.404692 57.380288 57.379739 57.402042 57.392336 57.396916 57.383016 105.850382 105.849498 105.848728 105.844024 431.474317 561.694532 561.706739 561.973160 2.440226940840D+03 PT14069.900S 2018-01-11T02:04:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.018286 -0.011760 -0.012575 1.355635 -0.491025 -0.527865 -0.422554 -0.601182 -0.562193 0.570309 -0.404006 -0.303555 -0.229237 -0.252467 -0.213811 -0.233977 -0.219694 -0.592550 -0.604128 0.276852 0.284600 0.242553 0.239683 0.231217 0.286546 0.359464 0.257533 0.238729 0.239975 0.267320 0.290530 0.294169 0.265748 0.00000 -18.79763 -18.79696 -18.75041 -9.99898 -9.98337 -9.98173 -9.97229 -9.97224 -9.96413 -9.94912 -9.93222 -9.93062 -9.92946 -9.92590 -9.19544 -9.17659 -9.16490 -7.02106 -7.00743 -7.00732 -7.00238 -6.99085 -6.98891 -6.98837 -6.97702 -6.97669 -6.46617 -4.68339 -4.68274 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74383 1.22402 0.97477 1.00993 1.08795 0.93403 1.79999 1.80262 1.78487 0.22761 0.22758 0.22877 0.88702 0.91873 0.69483 0.91199 0.97112 0.63555 0.74383 1.22404 0.97388 1.01244 1.08192 0.92640 1.80142 1.78601 1.79999 0.22782 0.22900 0.22803 0.90143 0.70625 0.88284 0.97129 0.64836 0.92416 0.74383 1.22404 0.97391 1.01253 1.08236 0.92758 1.78236 1.80280 1.80218 0.22929 0.22772 0.22789 0.65994 0.91931 0.91040 0.57223 0.98784 0.96981 0.74233 1.22717 0.95573 1.02507 1.04600 0.32711 1.82859 1.82674 1.83264 0.16570 0.16660 0.16398 0.54661 0.51668 0.60097 0.31753 0.30432 0.13365 1.13245 0.85935 0.93929 0.96012 1.08712 1.25164 1.05549 0.39526 0.48444 0.31999 1.13243 0.85939 0.93451 0.96444 1.27205 0.97813 1.14986 0.49745 0.29368 0.44831 1.13238 0.85941 0.95073 0.91078 1.30855 0.99897 1.12117 0.49022 0.28235 0.32345 1.13272 0.85904 0.96582 1.01289 1.19192 1.16861 0.95083 0.50216 0.49018 0.34762 1.17438 0.81394 0.71098 0.85537 0.88410 0.73189 0.95796 0.09874 0.07224 0.33121 1.17434 0.81397 0.75238 0.33756 0.85857 0.83807 0.90703 -0.08105 0.04660 -0.33050 1.17451 0.81381 0.74365 0.76035 0.89588 0.86637 0.76463 0.13633 0.20861 -0.00531 1.17438 0.81401 0.75407 0.55950 0.89324 0.80339 0.91593 0.07332 0.24556 0.09874 1.17441 0.81426 0.74894 0.58956 0.86860 0.97781 0.74145 0.03231 0.19106 0.06008 1.17442 0.81423 0.74864 0.59410 0.93470 0.77136 0.87819 0.14588 -0.00274 0.12536 1.17438 0.81408 0.75583 0.51599 0.87089 0.81254 0.93298 0.04949 0.19168 0.09690 1.17440 0.81413 0.75604 0.53052 0.88050 0.79534 0.93263 0.06720 0.16483 0.13025 1.17443 0.81415 0.75857 0.53445 0.90091 0.79949 0.89846 0.16500 0.19439 -0.02223 1.17446 0.81409 0.73591 0.77694 0.90155 0.75062 0.93765 0.11547 0.12793 0.21960 1.17444 0.81412 0.73442 0.76803 0.70394 0.92401 0.96729 0.08328 0.14551 0.24267 0.50827 0.19142 0.50907 0.20860 0.50804 0.24645 0.50989 0.25520 0.50780 0.25357 0.50683 0.23463 0.48027 0.15347 0.51101 0.22970 0.51435 0.24712 0.51432 0.24632 0.50766 0.23537 0.50556 0.20526 0.50709 0.21558 0.50765 0.23498 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 Cl Cl Cl P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.065222 -0.069121 -0.056017 1.272565 -0.485150 -0.530252 -0.378033 -0.621791 -0.630792 0.683042 -0.358817 -0.332159 -0.198476 -0.184139 -0.214754 -0.245837 -0.217617 -0.554224 -0.557703 0.300311 0.282327 0.245518 0.234911 0.238629 0.258535 0.366259 0.259281 0.238524 0.239367 0.256961 0.289172 0.277332 0.257371 0.00000 1.56185054e-01 -2.69218735e-01 -8.46204305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3970 -0.6843 -2.1508 2.2917 -125.1060 -140.0844 -142.4191 -0.5569 13.1385 -3.1830 10.7638 -4.2146 -6.5493 -0.5569 13.1385 -3.1830 164.9998 27.4252 52.3927 -2.1409 23.5002 2.0055 25.7776 8.4433 29.6863 41.2113 -5813.1411 -2349.0230 -1589.0028 -218.9954 177.4309 238.3624 238.4738 117.2779 159.6542 -1307.6430 -1158.5597 -646.1583 -0.1350 19.9570 31.4255 0 -2448.6240888 7.424E-9 8.027E-6 8.002659,-3.1334473,-4.8692118,-0.4140085,9.7681689,-2.3664534 C01 [X(C11H14Cl3O4P1)] 0.1561851 -0.2692187 -0.8462043 @ -0.000000825 0.000001853 0.000001757 -0.000003642 -0.000004164 0.000001824 0.000013712 -0.000001355 0.000002384 -0.000009107 -0.000002524 0.000038241 0.000008925 -0.000009382 -0.000022786 0.000003429 0.000008494 0.000006024 -0.000002276 -0.000009230 0.000001487 -0.000004600 -0.000006810 -0.000030484 -0.000000411 0.000024670 -0.000011501 0.000006822 -0.000008436 0.000001876 -0.000006643 0.000000049 -0.000008091 0.000001545 0.000007003 -0.000000627 -0.000005050 0.000007195 0.000028563 0.000007953 -0.000003302 0.000003779 0.000000329 0.000003449 0.000001883 0.000002636 0.000001241 -0.000001160 0.000001280 0.000003683 -0.000001480 0.000000268 -0.000006415 0.000001249 -0.000017020 0.000007365 -0.000007068 -0.000001431 -0.000001988 0.000000164 -0.000000815 -0.000001482 -0.000000818 -0.000003099 -0.000001742 -0.000002192 -0.000003520 -0.000001705 -0.000000239 0.000001618 -0.000003447 -0.000002028 0.000001931 -0.000001631 0.000001672 -0.000000426 0.000000782 -0.000003912 -0.000000264 0.000001910 -0.000002563 0.000000788 0.000002498 -0.000002109 0.000000676 0.000002511 -0.000003424 -0.000001072 -0.000002463 0.000001420 0.000000996 -0.000002076 0.000000871 0.000003544 -0.000003255 0.000002435 0.000003750 -0.000001295 0.000004854 333.4480609999999 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238888 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14Cl3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.4480609999999 0 1 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27184.inp" -scrdir="/scratch/" chk=000238888-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238888 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 3 1 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 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 (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| 0.000246 0.000061 0.127517 0.029564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.161088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.3883526885 250 560 250 89 89 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 33 33 33 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 0 333.4480609999999 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.192339 0.000000 5.274503 6.550785 0.000000 4.596027 4.353229 4.520890 0.000000 5.440929 3.297841 5.925747 1.743504 0.000000 4.253465 3.941997 3.240458 1.737235 2.752385 0.000000 4.149815 6.490530 6.381972 2.738325 3.316721 4.090614 0.000000 5.853172 5.208655 4.819241 1.592136 2.734144 2.844737 3.356795 0.000000 3.171535 5.766161 5.045924 1.923695 2.965007 2.819666 1.455998 2.978813 0.000000 2.823260 6.810218 4.342033 2.840977 4.285615 3.216354 2.500198 3.512841 1.513690 0.000000 1.832089 7.458269 4.389633 3.974333 5.296594 3.857256 3.578218 4.830241 2.569912 1.414429 0.000000 4.129564 7.522266 4.314547 3.301819 4.932210 3.826639 3.132395 3.300078 2.541407 1.422518 2.424350 0.000000 5.191035 2.826462 6.378071 2.802036 1.476081 3.164984 3.981796 4.106616 3.504914 4.845682 5.545366 5.793884 0.000000 5.539951 3.871055 2.822566 2.785218 3.621353 1.480689 5.398266 3.279191 4.202493 4.413606 5.025501 4.694870 4.116235 0.000000 2.775123 8.635151 4.452524 5.123323 6.584308 4.863661 4.768517 5.737866 3.869375 2.472343 1.406872 2.824460 6.899042 5.799742 0.000000 4.634415 8.690440 4.373274 4.611891 6.289618 4.835696 4.434606 4.507967 3.844029 2.465961 2.802908 1.408839 7.100383 5.510363 2.448031 0.000000 4.098158 9.194736 4.443436 5.380781 7.006149 5.282386 5.111307 5.599083 4.362704 2.849950 2.429120 2.443469 7.579119 6.015165 1.412193 1.413419 0.000000 6.585431 1.889992 7.242606 3.967104 2.425685 4.142463 5.394712 5.017344 4.982613 6.294500 6.996518 7.157180 1.519299 4.682151 8.321182 8.457020 8.974994 0.000000 5.543511 4.842814 1.885529 4.021298 4.973348 2.419444 6.376034 4.573998 5.025391 4.875779 5.106095 5.170434 5.229799 1.516526 5.610668 5.667345 5.874733 5.805523 0.000000 2.575005 5.515969 5.369863 2.479586 3.048974 2.969076 2.041940 3.841508 1.099085 2.167177 2.679640 3.457202 3.090794 4.447087 4.084383 4.631874 4.880460 4.605525 5.153446 0.000000 4.998971 7.311355 4.690157 3.016514 4.593385 3.892951 3.039984 2.547068 2.732967 2.177441 3.419674 1.097526 5.680370 4.626549 3.921022 2.174198 3.436836 6.948388 5.354559 3.798448 0.000000 4.455547 2.924090 5.675154 2.844297 2.148072 2.629470 4.192034 4.335616 3.366468 4.494617 4.966801 5.560978 1.107015 3.653936 6.277518 6.759862 7.067544 2.175731 4.521716 2.783003 5.632694 0.000000 5.123133 3.796871 7.159567 3.369553 2.099945 3.982472 3.712988 4.662705 3.546720 4.984593 5.634241 6.024222 1.109115 5.098827 7.034235 7.351259 7.787481 2.149015 6.166230 2.990754 5.951779 1.809542 0.000000 6.195806 2.922398 3.801386 3.229333 3.519221 2.109532 5.912126 3.777987 4.813420 5.278276 5.906446 5.658970 3.837665 1.108546 6.782267 6.564164 7.078202 4.049872 2.154516 4.926491 5.514387 3.466550 4.915034 0.000000 6.141908 4.498747 2.955614 2.850557 3.870992 2.130471 5.449578 2.761331 4.404205 4.520590 5.325270 4.470927 4.695359 1.105760 5.998916 5.244665 5.960397 5.259979 2.185620 4.890790 4.201496 4.430041 5.642955 1.808026 0.000000 4.824133 6.979353 6.445615 2.949157 3.740076 4.426380 0.992990 3.067241 2.021410 2.666900 3.907106 2.811637 4.666046 5.582293 4.913589 4.081275 4.977134 6.002863 6.596674 2.882068 2.462406 4.930857 4.506681 6.165938 5.435922 0.000000 2.877723 9.250039 4.950633 6.030724 7.406068 5.594975 5.653783 6.757549 4.740894 3.455708 2.172047 3.917900 7.557802 6.502105 1.093537 3.444636 2.185438 8.959089 6.121422 4.763876 5.014290 6.840039 7.660393 7.451566 6.808585 5.888790 0.000000 5.728803 9.346474 4.815660 5.252476 6.944052 5.554305 5.159735 4.829355 4.712830 3.453704 3.897353 2.172283 7.890361 6.037908 3.440524 1.094550 2.179722 9.190031 6.209971 5.592023 2.499959 7.620029 8.181958 7.096665 5.592152 4.634836 4.352276 0.000000 4.945386 10.173256 4.937965 6.426712 8.075350 6.241230 6.172337 6.557918 5.457570 3.944842 3.420224 3.438958 8.648144 6.848718 2.170452 2.183741 1.094918 10.028514 6.551839 5.955500 4.345493 8.103357 8.871166 7.933916 6.756352 5.992426 2.511157 2.519811 0.000000 6.842196 2.428952 7.946120 4.883046 3.391065 4.918852 6.052659 6.046977 5.651614 6.961459 7.511500 7.949738 2.177468 5.505028 8.850567 9.228211 9.630567 1.101149 6.469415 5.093562 7.834258 2.594487 2.446760 4.848649 6.193674 6.760171 9.392041 10.025138 10.679057 0.000000 7.365147 2.428182 7.885672 4.259133 2.564808 4.761268 5.560991 5.029802 5.385741 6.764487 7.622130 7.494165 2.174689 5.223521 8.953521 8.842882 9.498438 1.099238 6.492650 5.163037 7.136107 3.086439 2.590990 4.580362 5.610929 6.057742 9.669920 9.495667 10.564753 1.815724 0.000000 5.054912 4.759695 2.427877 4.324542 5.108980 2.591239 6.481738 5.190962 5.071850 4.973931 4.970313 5.532387 5.060567 2.176798 5.530138 6.042796 6.043347 5.646066 1.099482 4.968265 5.865705 4.184215 5.936800 2.576225 3.099514 6.851912 5.891317 6.724384 6.731946 6.147956 6.475773 0.000000 6.619313 5.130443 2.429694 4.901502 5.735260 3.387455 7.377970 5.262546 6.066376 5.922021 6.169104 6.096357 6.006708 2.166757 6.583751 6.513170 6.748140 6.371482 1.101228 6.220789 6.199383 5.353976 7.008243 2.463042 2.583559 7.548883 7.062746 6.940594 7.337989 7.029845 7.008948 1.812184 0.000000 C11H14Cl3O4P 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 0 333.4480609999999 AuxInfo=1/0/N:16,17,12,15,18,19,13,14,10,11,9,2,3,1,7,8,5,6,4/E:(5,6)(7,8)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,19.4/rA:33ClClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s9;s1s10;s10;s5;s6;s11;s12;s15s16;s2s13;s3s14;s9;s12;s13;s13;s14;s14;s7;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3357705 0.1749579 0.1510246 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= 12561 NPrTT= 60468 LenC2= 10711 LenP2D= 31856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.48D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2448.12944045128 -2447.73455122621 0.394889225073 -2448.25613110227 -0.521579876060 -2448.51907656314 -0.262945460868 -2448.61238390191 -0.093307338771 -2448.62144767139 -0.009063769480 -2448.62350439083 -0.002056719440 -2448.62398078471 -0.000476393878 -2448.62401886807 -0.000038083363 -2448.62402741269 -0.000008544624 -2448.62414502335 -0.000117610660 -2448.62414392169 0.000001101668 -2448.62414568579 -0.000001764100 -2448.62414663709 -0.000000951301 -2448.62414675783 -0.000000120745 -2448.62414676133 -0.000000003499 -2448.62414676170 -0.000000000373 -2448.62414676165 0.000000000055 -2448.62414676170 -0.000000000051 -2448.62414676 19 2.440226519672e+03 -9.986351284569e+03 3.000112265447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 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. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.18D+02 7.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.20D+01 1.21D+00. 99 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.61D-01 6.17D-02. 99 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.91D-04 1.80D-03. 80 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 8.71D-08 2.61D-05. 11 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 8.39D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.32D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.135 19.209 153.094 -9.271 -7.223 166.149 349.609 50.709 261.413 -16.620 -24.101 355.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3586.500S 2018-01-11T02:19:21.000+01:00 -100.71641 -100.69795 -100.68630 -76.49479 -18.80028 -18.79763 -18.79696 -18.75043 -9.99897 -9.98337 -9.98173 -9.97230 -9.97224 -9.96412 -9.94912 -9.93222 -9.93061 -9.92947 -9.92590 -9.19543 -9.17661 -9.16490 -7.02105 -7.00742 -7.00731 -7.00239 -6.99085 -6.98892 -6.98838 -6.97702 -6.97670 -6.46618 -4.68340 -4.68274 -4.68027 -0.97650 -0.96461 -0.93918 -0.88446 -0.82532 -0.78195 -0.77326 -0.77276 -0.72873 -0.69442 -0.68506 -0.68188 -0.65208 -0.59088 -0.57483 -0.56817 -0.55895 -0.53778 -0.49958 -0.48373 -0.47057 -0.45519 -0.44747 -0.43917 -0.43577 -0.42207 -0.41226 -0.40352 -0.39878 -0.39709 -0.39667 -0.39541 -0.36464 -0.36402 -0.35639 -0.34700 -0.34457 -0.33185 -0.32250 -0.31677 -0.30398 -0.29972 -0.28265 -0.27884 -0.26744 -0.26643 -0.26052 -0.25647 -0.25295 -0.25074 -0.24575 -0.24340 -0.23713 -0.23098 -0.07603 -0.05962 -0.04544 -0.04130 -0.03019 -0.02879 -0.00591 0.01492 0.04156 0.05094 0.06874 0.07114 0.07980 0.08896 0.10031 0.10755 0.11603 0.11690 0.12135 0.12947 0.13850 0.14338 0.15092 0.15925 0.16299 0.16916 0.17289 0.17866 0.18198 0.19444 0.19857 0.22319 0.24350 0.24849 0.25372 0.25933 0.26105 0.27259 0.27317 0.27823 0.28755 0.29308 0.29934 0.30768 0.31500 0.32880 0.33629 0.34577 0.35006 0.35793 0.36460 0.37249 0.37858 0.38493 0.39741 0.40075 0.40823 0.41951 0.42627 0.43370 0.44855 0.45824 0.48352 0.49051 0.52090 0.52765 0.53688 0.56104 0.58483 0.59782 0.59946 0.61258 0.62431 0.63756 0.64869 0.66106 0.67972 0.68312 0.69372 0.70089 0.70812 0.72079 0.72746 0.73545 0.73994 0.74989 0.76944 0.78154 0.80333 0.81244 0.83290 0.84882 0.85237 0.85958 0.87605 0.89259 0.90216 0.91443 0.92848 0.93691 0.96857 0.98727 0.99568 1.00002 1.01465 1.02784 1.05630 1.06476 1.08160 1.09107 1.09634 1.11125 1.12329 1.12842 1.17374 1.17729 1.19849 1.21867 1.24049 1.28612 1.32131 1.45777 1.52832 1.55607 1.63502 1.72735 4.67728 4.75953 4.76568 5.87142 5.89376 5.89854 5.90879 5.91329 5.91663 5.92532 5.92694 5.94293 6.27396 8.64697 8.65108 8.83785 22.27597 22.43340 22.45555 22.50941 22.55010 22.57236 22.58289 22.59690 22.64117 22.66546 22.75985 41.44496 41.46013 41.48975 41.52985 166.63932 217.51797 217.52276 217.74428 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 Cl Cl Cl P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.065324 -0.069147 -0.055976 1.271891 -0.485110 -0.529979 -0.377983 -0.621606 -0.630444 0.682853 -0.358559 -0.332194 -0.198494 -0.184463 -0.214818 -0.245802 -0.217650 -0.554136 -0.557587 0.300288 0.282369 0.245516 0.234912 0.238647 0.258620 0.366253 0.259295 0.238510 0.239377 0.256942 0.289148 0.277298 0.257350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C C C C C C C C -0.065324 -0.069147 -0.055976 1.271891 -0.485110 -0.529979 -0.011730 -0.621606 -0.330157 0.682853 -0.358559 -0.049824 0.281934 0.312804 0.044477 -0.007292 0.021726 -0.008045 -0.022939 0.00000 1.92603274e-01 -8.51222091e-02 8.76581965e-01 2.15135357e+02 1.92094314e+01 1.53094295e+02 -9.27072975e+00 -7.22256206e+00 1.66148914e+02 -7.3934 0.0025 0.0029 0.0031 3.8811 5.8456 13.6403 18.0052 20.5408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3324 17.9309 20.3054 24.1376 38.5441 45.5496 64.0520 76.2602 89.2694 102.5572 138.4466 149.2484 160.7883 170.9259 184.2108 207.8265 242.4520 253.7162 265.4654 310.0318 329.5384 345.1592 356.6441 369.7497 390.5802 408.4783 434.7962 458.6571 500.6655 538.1928 589.7264 603.1261 608.5159 636.9346 669.0092 675.2916 695.1501 742.0671 766.6848 818.6159 859.0029 860.4678 872.3747 938.1766 944.8182 954.4393 965.9816 984.4688 990.7850 992.8731 1015.9609 1036.7663 1043.7005 1080.2014 1080.7015 1124.3716 1170.6391 1174.1314 1174.7258 1202.6736 1225.1581 1225.3350 1227.5768 1249.1080 1293.1755 1297.9749 1300.5107 1366.9953 1368.9857 1374.9740 1389.8630 1426.5589 1427.4338 1430.4573 1450.7502 1464.7586 1465.5970 1575.9340 1607.1453 2973.3863 2983.7752 3043.0503 3055.2899 3063.0847 3064.9916 3104.5992 3119.6196 3144.9278 3144.9498 3149.8734 3163.8321 3177.8138 3540.1139 8.1198 12.9763 9.4489 9.8036 6.9118 6.0794 6.7708 8.1361 4.6338 5.9143 6.3626 5.0209 6.5206 6.8718 4.7715 4.7445 2.5331 4.5847 4.0157 5.3356 3.1207 2.7502 2.3057 4.7913 6.2844 4.4259 3.9397 3.5201 6.5776 4.2186 5.6338 5.2433 5.0736 5.4453 4.9765 6.0182 5.2767 3.1387 1.4120 4.1233 2.4371 2.3614 1.4394 2.3345 2.2927 1.5336 3.9386 2.0675 1.3767 1.8640 5.9239 7.8542 2.3672 2.5093 2.6020 1.7445 1.1772 1.2032 1.0806 1.7633 1.1678 1.1482 1.2405 1.6593 1.3584 1.1888 1.1848 1.2888 1.5038 1.7348 1.7763 1.1034 2.1730 1.1029 1.0816 1.0788 2.3778 5.9798 6.8861 1.0573 1.0587 1.1016 1.0798 1.0615 1.0819 1.0857 1.0904 1.0885 1.1092 1.1098 1.0945 1.0996 1.0662 0.0009 0.0025 0.0023 0.0034 0.0061 0.0074 0.0164 0.0279 0.0218 0.0367 0.0719 0.0659 0.0993 0.1183 0.0954 0.1207 0.0877 0.1739 0.1667 0.3022 0.1997 0.1930 0.1728 0.3859 0.5649 0.4351 0.4388 0.4363 0.9714 0.7199 1.1544 1.1238 1.1069 1.3016 1.3123 1.6170 1.5023 1.0183 0.4890 1.6280 1.0595 1.0301 0.6454 1.2106 1.2059 0.8231 2.1653 1.1806 0.7962 1.0826 3.6025 4.9741 1.5193 1.7251 1.7905 1.2994 0.9505 0.9773 0.8786 1.5027 1.0328 1.0158 1.1014 1.5253 1.3385 1.1800 1.1807 1.4190 1.6605 1.9323 2.0216 1.3230 2.6086 1.3297 1.3412 1.3637 3.0092 8.7501 10.4794 5.5077 5.5536 6.0102 5.9386 5.8680 5.9884 6.1658 6.2523 6.3431 6.4635 6.4877 6.4550 6.5424 7.8727 1.0110 0.2310 2.4954 1.0117 2.1415 3.4920 0.4080 1.5418 6.2153 0.3354 15.7772 6.3736 8.8785 11.7188 3.3936 1.1259 3.3335 15.3277 4.0017 10.0487 20.1411 80.1483 76.3505 20.3074 17.3147 17.6137 8.0497 30.4306 36.7165 2.7712 66.0890 12.3120 29.2461 55.5731 76.8564 16.6616 32.0853 22.2764 77.2526 24.1576 92.3596 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