Gaussian 09 GINC-KIMIK2033 CBGUSER 000183136 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 436.5050095999999 0 1 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15069.inp" -scrdir="/scratch/" chk=000183136.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 000183136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 35 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 16 17 17 17 19 21 22 22 23 23 24 24 25 18 20 20 20 11 11 12 12 14 21 27 15 16 21 24 15 16 18 19 18 19 20 26 22 23 28 25 29 25 30 1.8903 1.7009 1.3404 1.342 1.3428 1.2192 1.2105 1.2156 1.2323 1.3714 1.4416 1.0569 1.4833 1.4605 1.3669 1.3536 1.4414 1.4442 1.3941 1.4084 1.4141 1.3878 1.4977 1.1057 1.4073 1.3984 1.0902 1.3981 1.0946 1.4094 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 6 6 7 8 8 9 21 10 10 15 11 11 14 12 12 14 18 18 19 2 2 15 16 16 17 3 3 3 4 4 5 10 10 13 21 21 23 22 22 25 13 13 25 1 1 23 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 21 27 27 7 15 15 9 16 16 24 15 16 16 14 18 18 14 19 19 19 20 20 15 17 17 17 26 26 4 5 17 5 17 17 13 22 22 23 28 28 25 29 29 25 30 30 23 24 24 127.6211 118.1314 113.8069 125.6508 116.1657 118.1678 123.5272 118.0767 118.3945 117.9252 124.6909 118.7753 116.5203 121.3195 118.2263 120.3575 123.3175 115.8061 120.8634 118.8847 118.4719 122.6328 121.2848 117.0062 121.665 121.0931 118.0108 120.896 104.1624 104.1555 115.8901 104.1983 113.6464 113.526 116.776 119.3826 123.7006 117.6449 121.5299 120.8068 119.2193 119.9337 120.8462 121.6772 116.1523 122.1703 120.5744 119.5993 119.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 27 27 14 14 27 27 6 6 7 7 8 8 9 9 24 24 21 21 10 10 16 16 10 10 15 15 11 11 14 14 12 12 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 19 10 10 13 13 21 21 28 28 22 22 29 29 13 13 30 30 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 14 21 21 21 21 15 15 15 15 16 16 16 16 21 21 24 24 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 15 16 15 16 13 22 13 22 14 18 14 18 14 19 14 19 10 22 25 30 11 18 11 18 12 19 12 19 2 17 2 17 17 26 17 26 2 15 2 15 16 26 16 26 3 4 5 3 4 5 23 28 23 28 25 29 25 29 1 24 1 24 1 23 1 23 20.8727 -160.5136 -167.2594 11.3543 41.2413 -142.9113 -130.9222 44.9252 41.9985 -134.4371 -139.3636 44.2008 177.1634 -1.5332 -3.2787 178.0246 176.3123 0.6621 -0.9143 179.2301 11.2588 -172.3808 -167.3832 8.9772 -5.2175 173.4155 173.5086 -7.8584 -5.4628 172.0528 178.066 -4.4184 -179.2243 0.911 2.0446 -177.8202 175.8721 -1.745 -2.9752 179.4078 2.9221 -177.2171 -178.2812 1.5796 -178.1786 -57.554 61.305 3.0199 123.6446 -117.4965 -175.9001 5.6484 -0.357 -178.8085 0.2951 -179.4 178.7584 -0.9367 179.6806 -0.554 -0.6272 179.1382 -179.3462 0.886 0.5006 -179.2671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 69530 LenC2= 11199 LenP2D= 35644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 1.96D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00789 0.00837 0.01272 0.01513 0.01550 0.01575 0.01611 0.01751 0.01913 0.01987 0.02018 0.02028 0.02060 0.02064 0.02081 0.02108 0.02118 0.02130 0.02184 0.03117 0.03728 0.05347 0.08235 0.09712 0.10815 0.11130 0.15955 0.15980 0.15993 0.15999 0.16362 0.18710 0.21798 0.22299 0.23302 0.23479 0.23650 0.24269 0.24332 0.24676 0.24830 0.24911 0.24995 0.24999 0.25001 0.25005 0.25143 0.25882 0.26848 0.28899 0.29607 0.32220 0.32740 0.33240 0.33523 0.34281 0.34602 0.34789 0.35845 0.36969 0.38276 0.39110 0.39643 0.41007 0.43361 0.43657 0.44167 0.45093 0.45495 0.46660 0.50285 0.50796 0.51479 0.52615 0.53276 0.56627 0.57401 0.69687 0.72715 0.89594 0.95445 0.97599 0.98880 RFO step: Lambda=-8.93509953D-08. 1 2 0.00068206 0.00000019 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.68191 3.39735 2.67068 2.67148 2.67586 2.44141 2.41596 2.42890 2.48490 2.60277 2.67300 1.97110 2.81455 2.77252 2.56848 2.56529 2.72950 2.73513 2.66278 2.65753 2.69501 2.64064 2.85342 2.06453 2.68123 2.66087 2.06755 2.67095 2.06594 2.67078 2.06737 2.26413 1.95060 2.04857 2.18333 2.01946 2.07996 2.12827 2.07922 2.07564 2.07506 2.18681 2.08271 2.01349 2.07727 2.06793 2.12893 2.13775 2.01826 2.12700 2.07030 2.13962 2.07293 2.10789 2.06964 2.10416 2.11905 2.06048 2.10360 1.85558 1.85234 1.94313 1.86119 1.96925 1.97398 2.05722 2.07654 2.14698 2.06180 2.11406 2.10718 2.07144 2.10301 2.10868 2.12281 2.03750 2.12287 2.10367 2.09145 2.08806 0.47521 -2.68762 -2.88859 0.23177 0.33301 -2.88132 -2.57600 0.49285 0.81366 -2.18662 -2.35798 0.92493 2.98325 -0.13810 -0.16866 2.99318 3.08239 0.01669 -0.02369 3.11918 0.19757 -3.09049 -2.92354 0.07159 -0.03858 3.08153 3.08383 -0.07925 -0.09667 2.98530 -3.09255 -0.01058 -3.13621 0.01670 0.02549 -3.10478 3.03593 -0.04733 -0.07752 3.12240 0.04000 -3.11319 -3.12864 0.00135 -3.10478 -1.01998 1.09452 0.06500 2.14980 -2.01888 -3.06634 0.09318 -0.00145 -3.12511 -0.00675 -3.13722 3.11699 -0.01349 -3.13758 0.00002 -0.00715 3.13045 -3.12991 0.01565 0.01034 -3.12729 0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 0.00006 0.00003 -0.00008 0.00004 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00003 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00047 0.00056 0.00034 0.00060 0.00038 -0.00017 -0.00002 0.00006 0.00002 0.00033 0.00034 0.00064 0.00066 -0.00038 -0.00014 -0.00067 -0.00044 0.00000 -0.00046 0.00000 -0.00046 0.00023 0.00015 0.00001 -0.00007 -0.00045 -0.00001 -0.00038 0.00006 0.00023 0.00031 0.00016 0.00025 -0.00015 -0.00014 -0.00016 -0.00008 -0.00008 -0.00010 0.00012 -0.00001 -0.00003 -0.00015 0.00004 -0.00009 0.00016 0.00003 -0.00002 -0.00001 0.00011 0.00012 -0.00003 -0.00004 0.00001 0.00000 0.00010 -0.00002 0.00010 0.00003 0.00006 -0.00002 0.00007 0.00004 -0.00010 0.00010 -0.00013 0.00000 0.00023 0.00010 -0.00006 -0.00001 0.00006 -0.00004 0.00008 0.00000 -0.00001 0.00004 0.00001 -0.00006 0.00006 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00008 -0.00004 -0.00008 0.00012 0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00018 0.00015 0.00002 -0.00007 0.00002 0.00005 0.00002 -0.00011 0.00009 0.00023 -0.00020 -0.00004 -0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00013 -0.00005 -0.00002 0.00002 0.00005 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00030 -0.00012 0.00026 -0.00016 -0.00065 -0.00080 -0.00062 -0.00077 -0.00049 -0.00040 -0.00047 -0.00038 0.00055 0.00034 0.00059 0.00038 -0.00016 -0.00001 0.00005 0.00001 0.00025 0.00016 0.00065 0.00056 -0.00028 -0.00005 -0.00065 -0.00043 -0.00009 -0.00044 0.00002 -0.00033 0.00027 0.00015 0.00006 -0.00006 -0.00040 -0.00007 -0.00032 0.00000 0.00021 0.00033 0.00013 0.00025 -0.00012 -0.00009 -0.00016 -0.00004 -0.00002 -0.00008 0.00011 0.00000 -0.00004 -0.00015 0.00004 -0.00008 0.00016 0.00004 -0.00002 0.00000 0.00010 0.00012 -0.00003 -0.00005 0.00001 0.00000 3.68201 3.39733 2.67079 2.67151 2.67592 2.44139 2.41603 2.42894 2.48480 2.60287 2.67286 1.97111 2.81478 2.77262 2.56842 2.56528 2.72956 2.73509 2.66287 2.65753 2.69500 2.64069 2.85343 2.06447 2.68128 2.66088 2.06756 2.67098 2.06593 2.67079 2.06735 2.26419 1.95061 2.04850 2.18329 2.01939 2.08007 2.12832 2.07920 2.07562 2.07510 2.18683 2.08273 2.01344 2.07710 2.06807 2.12894 2.13768 2.01828 2.12704 2.07032 2.13951 2.07302 2.10812 2.06944 2.10411 2.11902 2.06049 2.10362 1.85554 1.85228 1.94327 1.86114 1.96923 1.97400 2.05727 2.07653 2.14694 2.06182 2.11405 2.10718 2.07143 2.10302 2.10868 2.12284 2.03747 2.12288 2.10368 2.09147 2.08803 0.47550 -2.68774 -2.88833 0.23160 0.33236 -2.88212 -2.57662 0.49208 0.81317 -2.18701 -2.35846 0.92454 2.98380 -0.13776 -0.16807 2.99356 3.08223 0.01669 -0.02364 3.11919 0.19781 -3.09033 -2.92289 0.07215 -0.03885 3.08147 3.08318 -0.07968 -0.09677 2.98486 -3.09254 -0.01091 -3.13595 0.01685 0.02555 -3.10484 3.03553 -0.04740 -0.07784 3.12241 0.04021 -3.11286 -3.12851 0.00160 -3.10490 -1.02007 1.09437 0.06495 2.14978 -2.01896 -3.06623 0.09318 -0.00148 -3.12526 -0.00671 -3.13730 3.11714 -0.01345 -3.13760 0.00001 -0.00705 3.13057 -3.12994 0.01560 0.01035 -3.12730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000020 0.002948 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.537486e-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 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 16 17 17 17 19 21 22 22 23 23 24 24 25 18 20 20 20 11 11 12 12 14 21 27 15 16 21 24 15 16 18 19 18 19 20 26 22 23 28 25 29 25 30 1.9484 1.7978 1.4133 1.4137 1.416 1.2919 1.2785 1.2853 1.315 1.3773 1.4145 1.0431 1.4894 1.4672 1.3592 1.3575 1.4444 1.4474 1.4091 1.4063 1.4261 1.3974 1.51 1.0925 1.4188 1.4081 1.0941 1.4134 1.0932 1.4133 1.094 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 21 6 6 7 8 8 9 21 10 10 15 11 11 14 12 12 14 18 18 19 2 2 15 16 16 17 3 3 3 4 4 5 10 10 13 21 21 23 22 22 25 13 13 25 1 1 23 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 21 27 27 7 15 15 9 16 16 24 15 16 16 14 18 18 14 19 19 19 20 20 15 17 17 17 26 26 4 5 17 5 17 17 13 22 22 23 28 28 25 29 29 25 30 30 23 24 24 129.7252 111.7611 117.3747 125.0955 115.7068 119.1728 121.9412 119.1305 118.9256 118.8925 125.2952 119.3303 115.3644 119.0189 118.4835 121.9786 122.4839 115.6375 121.868 118.6195 122.591 118.7703 120.7732 118.5817 120.5593 121.4124 118.0567 120.5277 106.317 106.1311 111.3333 106.6381 112.8299 113.1007 117.8701 118.9773 123.0128 118.1324 121.127 120.7326 118.6848 120.4936 120.8185 121.628 116.7404 121.6315 120.5312 119.8312 119.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 27 27 14 14 27 27 6 6 7 7 8 8 9 9 24 24 21 21 10 10 16 16 10 10 15 15 11 11 14 14 12 12 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 19 10 10 13 13 21 21 28 28 22 22 29 29 13 13 30 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 14 21 21 21 21 15 15 15 15 16 16 16 16 21 21 24 24 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 15 16 15 16 13 22 13 22 14 18 14 18 14 19 14 19 10 22 25 30 11 18 11 18 12 19 12 19 2 17 2 17 17 26 17 26 2 15 2 15 16 26 16 26 3 4 5 3 4 5 23 28 23 28 25 29 25 29 1 24 1 24 1 23 1 27.2274 -153.9894 -165.504 13.2792 19.0802 -165.0877 -147.5941 28.238 46.6192 -125.284 -135.1025 52.9944 170.9275 -7.9127 -9.6634 171.4965 176.6081 0.9565 -1.3575 178.716 11.3198 -177.0723 -167.5062 4.1017 -2.2102 176.5585 176.6907 -4.5406 -5.539 171.0452 -177.1901 -0.6059 -179.6918 0.9571 1.4602 -177.8909 173.9459 -2.712 -4.4415 178.9006 2.292 -178.3728 -179.258 0.0772 -177.8908 -58.4404 62.7117 3.7241 123.1745 -115.6734 -175.6885 5.3388 -0.0828 -179.0554 -0.3867 -179.7496 178.5902 -0.7727 -179.7703 0.001 -0.4096 179.3617 -179.3306 0.8964 0.5922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 436.5050095999999 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.695469 0.000000 11.631760 4.248346 0.000000 10.612879 2.870061 2.116111 0.000000 11.168063 2.874422 2.116583 2.118515 0.000000 5.775720 4.015061 6.991986 6.343032 6.046300 0.000000 6.029777 2.742929 6.464617 5.213212 5.432625 2.161574 0.000000 10.023515 6.538262 4.771638 5.947099 5.879115 6.369193 7.037854 0.000000 8.249705 6.696198 6.267537 6.927387 6.887850 5.247629 6.328119 2.156572 0.000000 6.062164 5.189425 6.444553 6.327034 6.422933 2.939393 4.016557 4.117322 2.580203 0.000000 6.082037 2.985367 6.144471 5.273984 5.238662 1.219247 1.210525 6.105738 5.281390 3.005402 0.000000 8.851364 5.951807 5.060633 5.859650 5.816444 5.271629 6.065844 1.215585 1.232258 2.908763 5.082506 0.000000 4.140243 5.303727 7.565806 6.781003 7.356149 3.088181 3.245355 6.148082 4.749683 2.392031 2.885255 5.015506 0.000000 6.993164 4.038411 5.120644 5.011214 5.062060 2.895674 3.537209 3.630175 2.843182 1.371412 2.549620 2.556569 3.008954 0.000000 7.009540 2.701696 4.857530 4.279568 4.304992 2.298176 2.315307 4.750281 4.265188 2.491723 1.483271 3.825375 3.174819 1.441432 0.000000 8.316667 4.498034 4.239496 4.672274 4.659764 4.218496 4.741751 2.298233 2.315858 2.423514 3.825662 1.460502 4.281234 1.444228 2.454097 0.000000 9.318044 2.660300 2.406826 2.378349 2.377311 4.624321 4.251144 4.040762 4.741301 4.233520 3.785033 3.726734 5.290555 2.866768 2.452159 2.434823 0.000000 8.213554 1.700882 3.687486 2.960014 2.987267 3.431063 2.852051 4.895739 5.009665 3.737940 2.469725 4.255856 4.377841 2.460157 1.394089 2.799106 1.414137 0.000000 9.355427 3.950693 2.832271 3.495982 3.456890 4.913491 5.006622 2.653129 3.550154 3.712847 4.290081 2.430555 5.244815 2.481195 2.816718 1.408408 1.387788 2.412825 0.000000 10.597397 2.908214 1.340373 1.342043 1.342765 5.873963 5.196770 4.997418 6.073063 5.728268 4.964392 4.959864 6.630760 4.362670 3.800627 3.824784 1.497699 2.502451 2.531940 0.000000 4.623642 5.619995 7.564279 7.119319 7.361490 2.734066 3.745373 5.510684 3.840103 1.441581 2.958453 4.308615 1.366853 2.524400 3.100878 3.783395 5.253820 4.460072 4.970298 6.708748 0.000000 4.167235 6.759523 8.805160 8.442072 8.511124 3.251491 4.679655 6.373678 4.443825 2.459555 3.889464 5.168643 2.446097 3.691215 4.279890 4.871815 6.487097 5.671722 6.139630 7.957098 1.407301 0.000000 2.866440 7.505240 9.924346 9.346493 9.544453 3.961499 5.095738 7.691704 5.761548 3.721966 4.579963 6.490403 2.816382 4.879504 5.252394 6.136152 7.571437 6.624211 7.350397 9.000456 2.400453 1.398381 0.000000 2.862099 6.197403 8.806690 7.849094 8.494748 3.790937 3.796804 7.462288 5.956533 3.630802 3.728970 6.324589 1.353637 4.340620 4.358021 5.634022 6.536655 5.519870 6.579225 7.816945 2.331010 2.781780 2.429293 0.000000 1.890280 7.259228 9.925645 9.084004 9.538838 4.196772 4.713831 8.167179 6.408374 4.173372 4.513468 6.983929 2.413018 5.140046 5.284897 6.454657 7.593322 6.560323 7.538777 8.939476 2.733986 2.412256 1.398117 1.409447 0.000000 10.338940 4.831514 2.527503 3.796883 3.716593 5.980934 6.099751 2.270834 3.814761 4.579885 5.393232 2.585832 6.220222 3.468416 3.921871 2.160794 2.173595 3.426794 1.105738 2.780975 5.904144 7.031300 8.280398 7.561880 8.511632 0.000000 6.543578 6.096827 6.823105 6.978756 7.015642 3.845222 5.069802 3.686944 1.777730 1.056935 4.030516 2.500417 3.184387 2.089196 3.415451 2.595509 4.800073 4.548695 3.999297 6.280596 2.103647 2.703069 4.029328 4.321751 4.681952 4.674868 0.000000 5.035578 7.229723 9.007104 8.870865 8.724571 3.614471 5.362207 6.216071 4.199858 2.706637 4.421008 5.047318 3.428455 3.943111 4.685618 4.950988 6.751614 6.052666 6.270247 8.235735 2.184880 1.090208 2.169234 3.871462 3.408204 7.083950 2.637716 0.000000 3.000770 8.457591 10.900533 10.378234 10.475454 4.726659 6.017031 8.474322 6.455269 4.616910 5.490674 7.284007 3.910996 5.817265 6.218181 7.033865 8.544844 7.599644 8.285106 9.984194 3.400947 2.163644 1.094638 3.428415 2.173103 9.192198 4.787818 2.503024 0.000000 3.014750 6.269016 9.003643 7.833500 8.694786 4.467660 3.933750 8.087607 6.757241 4.479456 4.175986 7.008024 2.088164 4.985230 4.814761 6.225446 6.833115 5.796772 7.016221 7.988478 3.312335 3.882753 3.441815 1.101625 2.203074 7.993731 5.219680 4.972018 4.361029 0.000000 0.3235969 0.0793794 0.0675409 -18.82688 -18.82652 -18.82423 -14.25612 -14.25223 -14.08186 -14.04331 -10.17265 -10.04135 -10.03096 -10.02097 -10.01220 -10.00737 -9.99261 -9.98243 -9.97998 -9.97993 -9.96399 -9.95868 -9.23333 -7.05921 -7.04545 -7.04334 -1.25908 -1.20555 -1.20515 -1.15356 -1.14851 -1.03525 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-172.1575 -157.9848 -2.7823 -0.4946 7.0247 6.8046 -10.4887 3.6841 -2.7823 -0.4946 7.0247 19.0786 -65.3183 16.9140 -27.6282 -58.9070 -34.2211 -32.6659 -50.3341 -5.3850 17.5113 -10391.1775 -3638.7532 -699.0804 -618.9354 236.5692 -738.8506 292.9985 343.4234 206.7663 -2219.6159 -1820.3799 -658.6296 116.3671 162.9825 -244.3787 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 0 436.5050095999999 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.973061 0.000000 11.745418 4.525081 0.000000 10.902088 3.122875 2.262403 0.000000 11.511506 3.113658 2.261501 2.269340 0.000000 6.125645 4.049944 7.015329 6.511958 6.144686 0.000000 6.128794 2.915505 6.690863 5.494023 5.772649 2.280977 0.000000 10.006233 6.724171 4.542422 5.948853 5.915442 6.463095 7.148317 0.000000 8.207816 6.865728 6.154457 7.058336 6.956790 5.252382 6.383229 2.273646 0.000000 6.115128 5.300123 6.384010 6.462118 6.515757 2.954349 4.013260 4.183418 2.592869 0.000000 6.285302 3.051424 6.211082 5.441914 5.410288 1.291938 1.278471 6.168310 5.288794 2.977635 0.000000 8.823552 6.069935 4.859853 5.881644 5.822669 5.277750 6.101259 1.285320 1.314951 2.910611 5.065448 0.000000 4.204188 5.308287 7.562307 6.922338 7.448705 3.003060 2.998131 6.195028 4.796134 2.376047 2.693242 5.015612 0.000000 7.068856 4.152059 5.068958 5.125106 5.156984 2.914740 3.571186 3.700860 2.888253 1.377327 2.528182 2.555062 2.957308 0.000000 7.160460 2.794607 4.871393 4.397099 4.437792 2.357267 2.389376 4.816379 4.314489 2.506431 1.489394 3.821768 3.075162 1.444390 0.000000 8.358479 4.608833 4.102038 4.719203 4.692011 4.223381 4.790777 2.374989 2.397475 2.438219 3.807838 1.467156 4.266131 1.447369 2.443813 0.000000 9.464575 2.778336 2.414532 2.436176 2.441890 4.641618 4.378910 4.105464 4.830959 4.274190 3.806449 3.741150 5.287588 2.899159 2.462280 2.445148 0.000000 8.398508 1.797798 3.759652 3.080998 3.120106 3.458716 2.978193 4.979907 5.096202 3.780875 2.491097 4.277942 4.338998 2.495505 1.409085 2.814336 1.426139 0.000000 9.429426 4.072304 2.699467 3.521791 3.475077 4.916124 5.097138 2.710224 3.629228 3.733200 4.289429 2.432218 5.240429 2.494362 2.812511 1.406303 1.397368 2.428089 0.000000 10.819484 3.116604 1.413265 1.413688 1.416003 5.943741 5.431772 4.978046 6.127226 5.781954 5.062913 4.927532 6.685671 4.408320 3.861960 3.812080 1.509964 2.575595 2.502736 0.000000 4.703156 5.786073 7.537999 7.293639 7.523088 2.902982 3.781708 5.497508 3.770111 1.414489 3.023500 4.246630 1.359179 2.527457 3.162475 3.766325 5.310686 4.544265 4.976869 6.801368 0.000000 4.238996 7.096914 8.806547 8.685928 8.798702 3.719818 4.928338 6.275765 4.224166 2.440997 4.189092 5.037325 2.441689 3.754600 4.487469 4.862011 6.622353 5.886578 6.171815 8.127195 1.418843 0.000000 2.931187 7.864762 9.960674 9.618848 9.876515 4.454919 5.349053 7.585720 5.563664 3.714754 4.895493 6.365212 2.825123 4.941971 5.460225 6.130388 7.718719 6.851367 7.389360 9.199590 2.424825 1.408071 0.000000 2.921174 6.249301 8.829952 8.016104 8.643337 3.822595 3.601515 7.473748 5.966231 3.620199 3.641610 6.300959 1.357492 4.311662 4.317414 5.617385 6.556650 5.524600 6.579182 7.904306 2.339468 2.788170 2.443526 0.000000 1.948381 7.486485 9.966510 9.314665 9.802091 4.493387 4.777331 8.113017 6.316368 4.168109 4.662534 6.907521 2.419183 5.161650 5.384649 6.444248 7.685215 6.691606 7.560463 9.095825 2.755528 2.427120 1.413406 1.413315 0.000000 10.371992 4.942180 2.303415 3.767396 3.684221 5.966853 6.178317 2.305229 3.885785 4.584899 5.380209 2.580071 6.213942 3.466205 3.904692 2.148607 2.167282 3.428342 1.092502 2.706222 5.882218 7.005620 8.260042 7.549850 8.494892 0.000000 6.653409 6.131546 6.604627 7.000067 6.964213 3.821588 5.046359 3.660276 1.704775 1.043063 3.969799 2.408232 3.252548 2.012521 3.360387 2.503411 4.732464 4.502264 3.905965 6.204970 2.108449 2.652707 4.021768 4.394207 4.727171 4.567040 0.000000 5.111378 7.649630 9.000908 9.136868 9.056773 4.181782 5.715391 6.070700 3.865122 2.688457 4.812946 4.870869 3.425797 4.037685 4.962484 4.944847 6.924556 6.330066 6.314101 8.431934 2.194335 1.094099 2.180430 3.881655 3.428214 7.053609 2.513580 0.000000 3.054149 8.897569 10.945972 10.681334 10.869060 5.321343 6.361747 8.325792 6.194857 4.611450 5.891753 7.127749 3.918355 5.899282 6.479874 7.029264 8.725274 7.881596 8.332805 10.217842 3.425913 2.177184 1.093246 3.440739 2.185446 9.166900 4.760578 2.521982 0.000000 3.052125 6.191224 9.037284 7.966066 8.783797 4.347590 3.534173 8.133343 6.822962 4.467303 3.940618 7.015680 2.091907 4.928565 4.684082 6.206684 6.808711 5.716438 7.005392 8.041531 3.313249 3.881570 3.446724 1.094006 2.194563 7.988054 5.308562 4.974588 4.363910 0.000000 0.3154403 0.0765946 0.0654335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 13366 NPrTT= 69530 LenC2= 11146 LenP2D= 35373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 2.09D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 259 259 259 259 259 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1750.81936515547 -1750.73527983725 0.084085318225 -1751.19571031470 -0.460430477454 -1750.59420832001 0.601501994691 -1751.28806420832 -0.693855888310 -1751.36017203685 -0.072107828528 -1751.36785060122 -0.007678564372 -1751.37553533270 -0.007684731484 -1751.37591396730 -0.000378634592 -1751.37597521483 -0.000061247536 -1751.37598154224 -0.000006327412 -1751.37598204018 -0.000000497938 -1751.37598213996 -0.000000099779 -1751.37598214882 -0.000000008859 -1751.37598215000 -0.000000001178 -1751.37598215009 -0.000000000093 -1751.37598215020 -0.000000000106 -1751.37598215 17 1.737798283097e+03 -8.930571187441e+03 3.035527712518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488056. IVT= 238921 IEndB= 238921 NGot= 939524096 MDV= 279877406 LenX= 279877406 LenY= 279804604 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.54986280e+00 -4.88083699e-01 -3.90192543e-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 35 17 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.018070123 0.013403622 0.001778975 -0.015234557 0.050051011 -0.013323840 -0.024090345 -0.061288714 0.024940866 0.008704861 0.051720672 0.051181318 -0.026586613 0.017156416 -0.066822134 0.054197630 -0.036010468 -0.075658152 -0.000393233 0.095410491 0.032690458 -0.071038954 -0.060097695 0.032609883 0.090067886 -0.030781951 -0.018769597 0.026497806 -0.001915316 -0.004850248 -0.037329578 -0.053339611 0.036810244 -0.013619763 0.071013106 -0.010440945 -0.004677936 -0.004989204 -0.005480305 0.005037950 -0.010785094 -0.000908888 0.001133078 -0.014521608 0.010870214 -0.010694282 0.019445506 -0.001119538 0.003892431 -0.004509667 0.001814706 0.007570917 -0.024929145 0.004908408 -0.006025912 -0.012027341 0.002677341 0.026673394 -0.012938404 -0.004242408 -0.014770548 -0.001639403 0.006011992 -0.003063885 -0.003717993 0.000126537 0.008737409 -0.006179053 -0.007700145 -0.003238079 0.005170162 0.005204836 -0.009403661 -0.000682451 0.004170515 0.004661906 0.006011677 -0.002141181 -0.015441607 0.014798574 -0.000073773 -0.001077034 -0.001407321 -0.001329707 -0.000159317 0.000748460 0.000575470 0.001599913 -0.003169261 -0.003510904 0.095410491 0.028711042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1751.43187422058 -1751.43189225533 -0.000018034751 -1751.43189143957 0.000000815764 -1751.43189226854 -0.000000828972 -1751.43189241099 -0.000000142449 -1751.43189243607 -0.000000025084 -1751.43189244315 -0.000000007080 -1751.43189244372 -0.000000000567 -1751.43189244389 -0.000000000167 -1751.43189244384 0.000000000045 -1751.43189244 10 1.735906275845e+03 -8.841190204983e+03 2.992117357496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488056. IVT= 238921 IEndB= 238921 NGot= 939524096 MDV= 279877406 LenX= 279877406 LenY= 279804604 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= 36315 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.756348 -24.329209 -24.323018 -24.322311 -18.836999 -18.835762 -18.832606 -18.829513 -14.248455 -14.243595 -14.089341 -14.045240 -10.182061 -10.048698 -10.045643 -10.027523 -10.026685 -10.022667 -9.997989 -9.997640 -9.987160 -9.983407 -9.969263 -9.963571 -9.235196 -7.061831 -7.047300 -7.045767 -1.212115 -1.144212 -1.142905 -1.136384 -1.131241 -0.989982 -0.987337 -0.955100 -0.907929 -0.880348 -0.835715 -0.805660 -0.797689 -0.784952 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-0.00527 -0.00392 -0.07980 -0.05435 -0.00797 0.00736 0.00175 0.00663 0.00001 0.00192 0.00568 -0.00651 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21584 0.79259 1.06660 1.23155 1.35783 0.28402 0.41641 0.53530 0.01238 0.01666 0.01831 0.74387 1.22395 0.97555 1.00866 1.10540 0.91882 1.80107 1.78431 1.80126 0.22660 0.22853 0.22716 0.91143 0.69138 0.90694 0.84196 0.58057 0.90765 1.13103 0.86123 1.03171 0.90955 1.34423 1.20150 1.36486 0.45449 0.38132 0.47566 1.13104 0.86122 1.03253 0.91358 1.41473 1.24298 1.24756 0.49279 0.40094 0.40799 1.13105 0.86122 1.03247 0.91366 1.31375 1.38053 1.21044 0.43731 0.48039 0.38699 1.13279 0.85876 0.99412 0.93657 1.06046 1.29551 0.92149 0.33306 0.41413 0.23079 1.13280 0.85874 0.99708 0.93430 1.13570 0.93007 1.20921 0.36734 0.20127 0.37328 1.13277 0.85879 0.99415 0.93198 1.10355 1.16494 1.01553 0.30741 0.33559 0.32734 1.13272 0.85889 0.98331 0.94439 0.91254 1.29796 1.08741 0.21070 0.43516 0.38320 1.15909 0.83106 0.81998 0.76978 0.94594 1.04673 1.13776 0.07880 0.19812 0.44064 1.15965 0.83052 0.89045 0.65787 0.98004 0.96745 0.96180 0.27409 0.12524 0.15025 1.15964 0.83050 0.88998 0.65284 0.94791 0.99353 0.97103 0.10206 0.17323 0.25721 1.15969 0.83033 0.88359 0.75019 1.10525 0.93806 0.90218 0.20348 0.02113 0.24946 1.17435 0.81395 0.76533 0.32262 0.85898 0.91248 0.80276 -0.04803 -0.01259 0.13410 1.17427 0.81389 0.75708 0.31873 0.87456 0.85035 0.86865 -0.18560 -0.17150 0.14280 1.17425 0.81390 0.75170 0.39994 0.93248 0.78225 0.89289 -0.12694 -0.06860 0.20621 1.17420 0.81401 0.74779 0.39395 0.86745 0.91544 0.86785 -0.11223 -0.30304 0.17715 1.17444 0.81377 0.73505 0.82869 0.91587 0.81146 0.81427 0.19053 0.03347 0.24469 1.17435 0.81389 0.75414 0.63860 0.92305 0.94882 0.75096 0.19608 0.21476 0.18440 1.17485 0.81375 0.80978 0.35061 0.88085 0.69801 0.71147 0.10324 0.10775 0.08038 1.17435 0.81421 0.77345 0.27339 0.86648 0.85731 0.84111 0.07054 0.02021 0.11936 1.17435 0.81411 0.75383 0.53316 0.89604 0.91170 0.81924 0.00584 0.20919 0.20993 1.17443 0.81409 0.76266 0.50020 0.94590 0.86749 0.78935 0.10002 -0.03526 0.15550 1.17442 0.81408 0.77160 0.50132 0.85836 0.91549 0.80982 0.10152 0.18287 0.17366 1.17451 0.81402 0.74802 0.66223 0.82232 0.86658 0.84825 0.00990 -0.00089 0.20075 0.49837 0.17222 0.46135 0.18318 0.51048 0.23070 0.50983 0.22294 0.51093 0.21541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl F F F O O O O N N N N C C C C C C C C C C C C H H H H H 0.052505 0.114880 -0.155574 -0.145367 -0.147790 -0.177699 -0.139793 -0.172058 -0.246287 -0.427916 0.002653 0.022057 -0.043361 0.276045 0.556780 0.241922 0.457433 -0.562228 -0.599061 0.269295 0.189594 -0.327384 -0.074384 -0.303154 -0.145689 0.329412 0.355471 0.258819 0.267226 0.273653 0.00000 1.48646597e+00 -4.92029188e-01 -2.26221057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7782 -1.2506 -0.5750 4.0211 -154.9737 -173.3080 -161.1525 -4.6357 0.9295 7.3227 8.1710 -10.1632 1.9922 -4.6357 0.9295 7.3227 28.5952 -66.9727 18.6818 -28.8587 -68.1867 -33.6391 -37.2138 -53.5152 -6.5927 17.7268 -10760.9364 -3689.5632 -716.0094 -653.6331 272.7914 -696.1741 264.2528 362.7242 188.2047 -2279.8457 -1933.7744 -678.1321 118.8761 163.7357 -238.1779 0 -1751.4318924 7.262E-9 2.241E-5 6.0749587,-7.5561159,1.4811571,-3.4465415,0.6910411,5.4442339 C01 [X(C12H5Br1Cl1F3N4O4)] 1.486466 -0.4920292 -0.2262211 @ 0.000014361 0.000006061 0.000004461 -0.000041261 -0.000014143 0.000006517 -0.000034412 -0.000019118 0.000011839 -0.000006128 0.000012924 0.000003456 -0.000019704 0.000011821 -0.000014574 0.000005963 -0.000004806 -0.000002354 0.000024959 0.000055182 0.000006199 -0.000023795 -0.000016993 0.000011529 -0.000067617 0.000041930 0.000023543 0.000034588 0.000010561 -0.000005882 0.000015268 -0.000044266 -0.000021413 0.000093977 -0.000024666 -0.000044371 0.000008552 -0.000026062 -0.000013114 0.000014429 -0.000022476 0.000033174 -0.000027693 0.000005076 -0.000002624 -0.000023697 0.000020171 -0.000005571 -0.000023693 0.000011327 -0.000002571 -0.000007732 0.000008839 0.000006142 0.000004881 -0.000005594 0.000012076 0.000070185 0.000014486 -0.000015485 -0.000034054 0.000009118 0.000006081 0.000008950 -0.000004182 -0.000000526 0.000008966 -0.000009825 -0.000004059 -0.000003503 -0.000002349 0.000008784 -0.000005633 -0.000000795 0.000003452 0.000004640 0.000009617 -0.000012237 0.000012588 -0.000007260 0.000002468 -0.000002022 -0.000006074 0.000002784 0.000000038 -0.000003396 0.000004922 -0.000001403 -0.000005106 -0.000002646 436.5050095999999 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000183136 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H5BrClF3N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.5050095999999 0 1 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15959.inp" -scrdir="/scratch/" chk=000183136-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 000183136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 35 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000047 0.037097 0.010974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.959317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2361.7346521315 269 627 269 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.5050095999999 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.973061 0.000000 11.745418 4.525081 0.000000 10.902088 3.122875 2.262403 0.000000 11.511506 3.113659 2.261501 2.269339 0.000000 6.125645 4.049944 7.015329 6.511957 6.144686 0.000000 6.128794 2.915505 6.690864 5.494023 5.772649 2.280976 0.000000 10.006233 6.724171 4.542423 5.948853 5.915443 6.463094 7.148317 0.000000 8.207816 6.865729 6.154457 7.058336 6.956790 5.252381 6.383229 2.273646 0.000000 6.115127 5.300124 6.384011 6.462119 6.515758 2.954349 4.013260 4.183418 2.592869 0.000000 6.285301 3.051424 6.211083 5.441915 5.410288 1.291938 1.278470 6.168310 5.288794 2.977636 0.000000 8.823552 6.069935 4.859853 5.881645 5.822670 5.277750 6.101259 1.285320 1.314951 2.910611 5.065449 0.000000 4.204188 5.308287 7.562308 6.922338 7.448705 3.003060 2.998131 6.195027 4.796134 2.376047 2.693242 5.015612 0.000000 7.068855 4.152060 5.068959 5.125106 5.156984 2.914739 3.571185 3.700860 2.888253 1.377328 2.528183 2.555063 2.957308 0.000000 7.160459 2.794607 4.871393 4.397099 4.437793 2.357266 2.389376 4.816379 4.314489 2.506432 1.489394 3.821769 3.075162 1.444390 0.000000 8.358478 4.608834 4.102038 4.719204 4.692011 4.223380 4.790777 2.374989 2.397475 2.438219 3.807839 1.467156 4.266131 1.447369 2.443814 0.000000 9.464575 2.778336 2.414532 2.436177 2.441890 4.641618 4.378910 4.105464 4.830959 4.274191 3.806449 3.741151 5.287588 2.899160 2.462280 2.445148 0.000000 8.398508 1.797798 3.759652 3.080998 3.120106 3.458716 2.978193 4.979907 5.096202 3.780876 2.491097 4.277943 4.338998 2.495506 1.409085 2.814336 1.426139 0.000000 9.429426 4.072305 2.699468 3.521792 3.475078 4.916124 5.097138 2.710223 3.629227 3.733201 4.289429 2.432219 5.240428 2.494362 2.812511 1.406303 1.397368 2.428089 0.000000 10.819484 3.116604 1.413265 1.413688 1.416003 5.943741 5.431772 4.978046 6.127226 5.781954 5.062914 4.927532 6.685671 4.408320 3.861960 3.812080 1.509963 2.575595 2.502736 0.000000 4.703156 5.786073 7.538000 7.293639 7.523088 2.902982 3.781708 5.497508 3.770111 1.414488 3.023500 4.246630 1.359179 2.527456 3.162475 3.766325 5.310686 4.544266 4.976868 6.801368 0.000000 4.238995 7.096915 8.806548 8.685929 8.798702 3.719818 4.928338 6.275765 4.224167 2.440997 4.189092 5.037325 2.441688 3.754600 4.487470 4.862012 6.622354 5.886578 6.171815 8.127195 1.418844 0.000000 2.931187 7.864763 9.960675 9.618848 9.876515 4.454920 5.349053 7.585720 5.563664 3.714754 4.895493 6.365212 2.825123 4.941971 5.460225 6.130388 7.718720 6.851368 7.389360 9.199590 2.424826 1.408070 0.000000 2.921174 6.249302 8.829953 8.016104 8.643337 3.822595 3.601515 7.473748 5.966231 3.620199 3.641610 6.300959 1.357492 4.311662 4.317414 5.617385 6.556650 5.524601 6.579182 7.904306 2.339468 2.788169 2.443526 0.000000 1.948381 7.486486 9.966511 9.314665 9.802091 4.493388 4.777331 8.113016 6.316368 4.168109 4.662533 6.907521 2.419183 5.161649 5.384649 6.444248 7.685215 6.691606 7.560463 9.095825 2.755528 2.427119 1.413406 1.413315 0.000000 10.371992 4.942180 2.303415 3.767396 3.684220 5.966852 6.178317 2.305230 3.885785 4.584899 5.380210 2.580071 6.213942 3.466205 3.904692 2.148607 2.167282 3.428342 1.092502 2.706222 5.882218 7.005620 8.260042 7.549850 8.494892 0.000000 6.653409 6.131546 6.604627 7.000067 6.964213 3.821587 5.046359 3.660276 1.704775 1.043062 3.969799 2.408232 3.252548 2.012521 3.360387 2.503410 4.732464 4.502264 3.905964 6.204970 2.108449 2.652707 4.021768 4.394207 4.727171 4.567040 0.000000 5.111378 7.649630 9.000908 9.136868 9.056773 4.181782 5.715391 6.070699 3.865121 2.688456 4.812946 4.870868 3.425797 4.037685 4.962484 4.944847 6.924556 6.330067 6.314100 8.431934 2.194336 1.094099 2.180430 3.881654 3.428214 7.053608 2.513580 0.000000 3.054149 8.897570 10.945972 10.681335 10.869061 5.321344 6.361747 8.325792 6.194857 4.611450 5.891753 7.127749 3.918355 5.899282 6.479874 7.029264 8.725275 7.881597 8.332805 10.217842 3.425913 2.177184 1.093246 3.440738 2.185446 9.166900 4.760579 2.521982 0.000000 3.052125 6.191224 9.037284 7.966067 8.783798 4.347591 3.534173 8.133343 6.822962 4.467303 3.940618 7.015680 2.091907 4.928565 4.684082 6.206685 6.808711 5.716438 7.005392 8.041531 3.313249 3.881570 3.446724 1.094006 2.194563 7.988054 5.308562 4.974589 4.363910 0.000000 C12H5BrClF3N4O4 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 0 436.5050095999999 AuxInfo=1/0/N:23,22,19,24,25,17,16,21,18,14,15,20,1,2,3,4,5,13,10,12,11,8,9,6,7/E:(15,16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,22.1,23.1,24.1,25.1/rA:30BrClFFFO1O1O1O1NNNN2C3C3C3C3C3C3CC3C3C3C3C3HHHHH/rB:;;;;;;;;;s6s7;s8s9;;s10;s11s14;s12s14;;s2s15s17;s16s17;s3s4s5s17;s10s13;s21;s22;s13;s1s23s24;s19;s10;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3154402 0.0765946 0.0654335 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= 13366 NPrTT= 69530 LenC2= 11146 LenP2D= 35373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 2.09D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 258 259 259 259 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1750.81624596320 -1750.99541378863 -0.179167825429 -1751.10996423025 -0.114550441618 -1746.78041671559 4.329547514651 -1750.84950471667 -4.069088001075 -1751.34247727312 -0.492972556453 -1751.17670769631 0.165769576816 -1751.31551491220 -0.138807215897 -1751.38828924645 -0.072774334246 -1751.42087112550 -0.032581879053 -1751.42954622529 -0.008675099792 -1751.43176325383 -0.002217028541 -1751.43188618207 -0.000122928231 -1751.43189568555 -0.000009503482 -1751.43189679102 -0.000001105475 -1751.43189689272 -0.000000101692 -1751.43189690724 -0.000000014526 -1751.43189691171 -0.000000004473 -1751.43189691230 -0.000000000586 -1751.43189691226 0.000000000042 -1751.43189691226 0.000000000000 -1751.43189691 21 1.735906328873e+03 -8.841190454873e+03 2.992117576956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488488. IVT= 239353 IEndB= 239353 NGot= 939524096 MDV= 279876974 LenX= 279876974 LenY= 279804172 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523523 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669258659. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.77D-14 1.08D-09 XBig12= 1.47D+03 2.34D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.77D-14 1.08D-09 XBig12= 8.91D+02 9.85D+00. 90 vectors produced by pass 2 Test12= 1.77D-14 1.08D-09 XBig12= 2.79D+00 3.14D-01. 90 vectors produced by pass 3 Test12= 1.77D-14 1.08D-09 XBig12= 8.54D-03 9.12D-03. 90 vectors produced by pass 4 Test12= 1.77D-14 1.08D-09 XBig12= 4.55D-06 3.01D-04. 36 vectors produced by pass 5 Test12= 1.77D-14 1.08D-09 XBig12= 4.90D-10 1.82D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.08D-09 XBig12= 1.57D-13 6.67D-08. 2 vectors produced by pass 7 Test12= 1.77D-14 1.08D-09 XBig12= 5.50D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 494 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.174 -22.001 241.897 11.933 11.812 108.965 763.639 -65.534 603.977 76.753 66.966 246.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3337.300S 2017-10-16T04:34:28.000+02:00 -100.75635 -24.32921 -24.32301 -24.32231 -18.83700 -18.83576 -18.83259 -18.82951 -14.24845 -14.24360 -14.08933 -14.04524 -10.18206 -10.04869 -10.04565 -10.02751 -10.02669 -10.02266 -9.99799 -9.99765 -9.98716 -9.98340 -9.96926 -9.96356 -9.23520 -7.06183 -7.04730 -7.04577 -1.21211 -1.14421 -1.14290 -1.13638 -1.13124 -0.98998 -0.98733 -0.95510 -0.90793 -0.88035 -0.83571 -0.80566 -0.79769 -0.78495 -0.76459 -0.72961 -0.69949 -0.68082 -0.67439 -0.63038 -0.62082 -0.60280 -0.58093 -0.55779 -0.54723 -0.54446 -0.53803 -0.52622 -0.51814 -0.50668 -0.50549 -0.49710 -0.48757 -0.48465 -0.47068 -0.46542 -0.45436 -0.44650 -0.43974 -0.43393 -0.41412 -0.41327 -0.40713 -0.40696 -0.40115 -0.38370 -0.38155 -0.37806 -0.37290 -0.36737 -0.36343 -0.34238 -0.32405 -0.31912 -0.30332 -0.29999 -0.29761 -0.29340 -0.28898 -0.28412 -0.28128 -0.27791 -0.27445 -0.26258 -0.25474 -0.23714 -0.17529 -0.16186 -0.11814 -0.10105 -0.09388 -0.07553 -0.07227 -0.07095 -0.00203 0.00046 0.01645 0.02749 0.02915 0.03258 0.04231 0.04454 0.05576 0.06680 0.07681 0.08064 0.10670 0.10802 0.11862 0.12139 0.12790 0.12988 0.14578 0.14979 0.16277 0.17656 0.18859 0.19321 0.20219 0.21128 0.21407 0.21899 0.22461 0.23716 0.23876 0.24352 0.25778 0.26599 0.27062 0.27867 0.28750 0.29033 0.29697 0.30163 0.30562 0.31632 0.31998 0.32703 0.33245 0.33856 0.34360 0.34967 0.35009 0.35288 0.36501 0.36831 0.37828 0.38047 0.38746 0.39202 0.41304 0.41902 0.42368 0.42926 0.44251 0.45287 0.46176 0.47190 0.48765 0.49261 0.49679 0.49986 0.51587 0.51999 0.52551 0.53198 0.54432 0.55012 0.56744 0.58151 0.58507 0.60421 0.60975 0.62478 0.63810 0.64807 0.65017 0.66591 0.67333 0.68036 0.69666 0.70983 0.71624 0.73195 0.74538 0.75227 0.76127 0.77745 0.78087 0.79119 0.80637 0.82995 0.83373 0.86464 0.86832 0.87360 0.88732 0.91023 0.91669 0.91990 0.92512 0.94553 0.95111 0.95388 0.97253 0.98496 1.00022 1.03128 1.04550 1.06180 1.07390 1.07682 1.10615 1.13306 1.16217 1.17652 1.19266 1.21451 1.22983 1.32561 1.32924 1.35766 1.36776 1.41631 1.51202 1.55476 1.63518 1.70045 1.72551 1.76862 1.84886 2.17705 5.84637 5.86716 5.90929 7.50645 8.83676 22.16230 22.28993 22.37113 22.43144 22.51310 22.52379 22.53716 22.58277 22.61303 22.64167 22.68610 22.72425 31.29498 31.31883 31.47616 31.52823 41.42085 41.45567 41.51093 41.52474 52.88439 52.91638 53.04470 217.74811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Cl F F F O O O O N N N N C C C C C C C C C C C C H H H H H 0.052556 0.114792 -0.155562 -0.145382 -0.147807 -0.177709 -0.139776 -0.172064 -0.246290 -0.428170 0.002644 0.022000 -0.043508 0.276560 0.556578 0.242146 0.457032 -0.562166 -0.599067 0.269434 0.189861 -0.327520 -0.074367 -0.303123 -0.145775 0.329437 0.355477 0.258869 0.267236 0.273665 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 25 Br Cl F F F O O O O N N N N C C C C C C C C C C C C 0.052556 0.114792 -0.155562 -0.145382 -0.147807 -0.177709 -0.139776 -0.172064 -0.246290 -0.072693 0.002644 0.022000 -0.043508 0.276560 0.556578 0.242146 0.457032 -0.562166 -0.269630 0.269434 0.189861 -0.068651 0.192869 -0.029458 -0.145775 0.00000 1.37327525e+00 7.57106514e-01 2.11620347e-01 3.86174278e+02 -2.20010710e+01 2.41897481e+02 1.19334519e+01 1.18122423e+01 1.08965015e+02 -1.3761 0.0018 0.0021 0.0023 2.5886 4.2906 20.4795 29.7389 39.4281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4791 29.7325 39.4158 44.9108 59.3285 65.7587 89.6732 105.1567 117.0760 132.7931 141.2331 162.7022 188.6600 197.0336 224.8128 237.1136 253.4297 268.5800 286.2764 295.8847 311.5500 326.4417 350.7634 379.2937 382.4115 407.4030 417.4469 442.0459 479.4266 505.6789 508.7135 532.8649 570.1162 597.6100 605.7583 623.8550 647.9705 667.7242 689.7387 701.4970 706.7796 711.5372 741.8546 747.2472 805.3436 817.6457 833.1097 862.3887 904.4214 921.9099 930.7596 953.6860 969.1443 971.9882 1006.8166 1028.0957 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