Gaussian 09 GINC-KIMIK2067 CBGUSER 000296490 EM64L-G09RevD.01 22-Apr-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 272.56740959999985 0 1 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15542.inp" -scrdir="/scratch/" chk=000296490.chk nprocshared=4 mem=3GB #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 000296490 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 35 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 9 9 9 10 10 10 11 12 12 12 14 14 15 15 16 18 18 18 17 17 17 13 8 8 12 13 11 13 14 11 15 17 19 18 20 21 16 22 16 23 24 25 26 1.7873 1.3424 1.3443 1.3437 1.2085 1.1879 1.3618 1.4999 1.4571 1.402 1.4902 1.4021 1.4017 1.4024 1.5045 1.0952 1.5273 1.1164 1.1165 1.3971 1.0925 1.3981 1.0933 1.0915 1.1066 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 6 11 11 13 11 11 15 9 9 10 7 7 7 18 18 20 5 5 7 9 9 16 10 10 16 14 14 15 2 2 2 3 3 4 1 1 1 12 12 25 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 7 13 14 14 15 17 17 10 19 19 18 20 21 20 21 21 7 9 9 16 22 22 16 23 23 15 24 24 3 4 10 4 10 10 12 25 26 25 26 26 122.9039 119.8113 117.2276 118.4667 117.8019 120.4453 121.7039 120.2381 118.5358 121.2252 119.48 119.7431 120.7762 110.4609 108.865 109.124 110.8529 110.3555 107.0993 117.6671 124.6163 117.7129 119.6127 120.3841 120.0032 119.7935 120.9786 119.2278 120.4224 119.8237 119.7535 103.5909 103.7009 116.2099 103.9384 114.0036 113.9555 107.7657 107.9472 107.9555 112.5137 111.7734 108.7134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 8 13 13 13 8 8 12 12 13 13 14 14 11 11 14 14 11 11 13 13 15 15 17 17 11 11 17 17 11 11 11 15 15 15 7 7 7 20 20 20 21 21 21 9 9 22 22 10 10 23 23 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 6 6 18 20 21 18 20 21 5 9 5 9 10 19 10 19 5 7 5 7 16 22 16 22 9 19 9 19 16 23 16 23 2 3 4 2 3 4 1 25 26 1 25 26 1 25 26 15 24 15 24 14 24 14 24 -0.4936 -177.6666 -94.3085 27.629 144.2029 82.933 -155.1295 -38.5556 172.531 -6.8059 -4.7998 175.8633 178.5254 -1.1755 1.0261 -178.6748 -50.1745 129.1118 127.2915 -53.4222 -0.4619 179.5363 -177.8619 2.1363 -0.8657 178.832 179.4778 -0.8244 0.145 -179.7628 179.7921 -0.1158 -176.6789 -56.2862 62.817 3.6682 124.0609 -116.8359 176.2919 57.4058 -65.2469 55.533 -63.353 173.9942 -62.9515 178.1624 55.5097 -0.2698 179.9599 179.732 -0.0383 0.4275 -179.802 -179.663 0.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6964 LenP2D= 22829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.91D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00377 0.00403 0.00529 0.00880 0.00998 0.01566 0.01749 0.01985 0.02038 0.02085 0.02099 0.02119 0.02142 0.02323 0.02829 0.04421 0.04449 0.04953 0.05363 0.05956 0.09290 0.10632 0.11274 0.12715 0.14969 0.15883 0.15907 0.16006 0.16020 0.16061 0.19517 0.20414 0.21624 0.22058 0.22587 0.23233 0.23739 0.24290 0.24750 0.24943 0.25376 0.25802 0.26242 0.29501 0.30114 0.31841 0.31937 0.32230 0.32637 0.32933 0.33477 0.34016 0.34190 0.34476 0.34637 0.34822 0.35658 0.38509 0.41309 0.41609 0.43154 0.44565 0.45981 0.46804 0.48138 0.51118 0.51702 0.57375 0.59680 0.92863 1.00824 RFO step: Lambda=-3.34934318D-09. 1 2 3 0.00349725 0.00001508 0.00000000 0.00001431 0.00000011 0.00000011 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 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 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 3.55622 2.67867 2.66692 2.69134 2.38629 2.39905 2.70381 2.80994 2.71719 2.68228 2.83007 2.68331 2.65920 2.67660 2.84254 2.06748 2.90683 2.08435 2.07970 2.66703 2.06248 2.66324 2.06828 2.06731 2.07719 2.07561 2.11626 2.06847 2.09059 1.98167 2.01549 2.08478 2.18017 2.10492 2.09714 2.08057 2.09437 2.07754 2.11128 1.94460 1.87270 1.88069 1.92083 1.91927 1.92496 2.05043 2.12827 2.10448 2.09465 2.10332 2.08520 2.08326 2.09637 2.10355 2.10403 2.08906 2.09008 1.86565 1.84271 1.96006 1.85218 1.97166 1.96248 1.88525 1.84960 1.85310 1.96369 1.95257 1.95179 -0.02387 -3.03077 -1.52097 0.58265 2.65538 1.48425 -2.69531 -0.62258 2.82642 -0.31757 -0.18252 2.95668 3.09392 -0.04890 0.02806 -3.11476 -0.40088 2.74322 2.66029 -0.47880 -0.01272 3.12462 -3.07092 0.06642 -0.02200 3.12084 -3.12743 0.01542 0.00034 3.13801 3.10610 -0.03942 -2.51534 -0.40355 1.69240 0.66192 2.77371 -1.41352 3.11526 1.07987 -1.13457 1.04015 -0.99524 3.07350 -1.08387 -3.11926 0.94948 -0.00893 3.13744 3.13687 0.00005 0.01517 -3.13120 -3.12248 0.01433 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00026 -0.00023 -0.00003 0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00037 -0.00035 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00019 -0.00015 0.00017 0.00022 -0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00012 0.00008 0.00006 0.00009 0.00009 0.00010 0.00013 0.00013 0.00003 -0.00001 0.00000 -0.00005 0.00002 0.00012 0.00008 0.00018 0.00000 0.00004 -0.00006 -0.00002 -0.00008 -0.00018 -0.00002 -0.00012 0.00001 -0.00010 -0.00022 -0.00033 -0.00009 0.00004 0.00015 0.00028 0.00788 0.00791 0.00826 0.00765 0.00768 0.00803 0.00010 0.00013 0.00008 0.00006 0.00008 0.00004 0.00005 0.00008 0.00003 0.00000 -0.00005 0.00010 0.00004 0.00008 0.00014 -0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00001 0.00006 0.00001 0.00012 -0.00013 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00006 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00010 -0.00006 -0.00010 -0.00008 -0.00004 -0.00008 -0.00006 0.00018 0.00025 0.00016 0.00023 0.00003 -0.00002 -0.00006 -0.00010 0.00009 0.00002 0.00018 0.00011 0.00009 0.00017 0.00000 0.00008 0.00000 0.00004 0.00002 0.00006 0.00003 -0.00002 0.00002 -0.00003 0.00121 0.00114 0.00123 0.00123 0.00116 0.00125 -0.00007 -0.00010 -0.00004 -0.00002 -0.00006 0.00001 -0.00004 -0.00007 -0.00001 -0.00006 0.00002 -0.00014 -0.00006 0.00000 -0.00008 0.00005 -0.00003 0.00000 0.00026 -0.00020 -0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00006 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00048 -0.00048 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00006 -0.00019 -0.00019 0.00023 0.00024 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00005 0.00007 0.00021 0.00024 0.00016 0.00018 0.00005 0.00011 0.00002 0.00008 0.00009 0.00006 0.00011 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00021 -0.00026 -0.00006 0.00002 0.00017 0.00024 0.00909 0.00905 0.00949 0.00887 0.00883 0.00927 0.00003 0.00002 0.00004 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00008 0.00005 0.00001 -0.00002 3.55621 2.67892 2.66672 2.69128 2.38630 2.39904 2.70385 2.80993 2.71719 2.68233 2.83009 2.68328 2.65914 2.67665 2.84255 2.06745 2.90684 2.08435 2.07970 2.66706 2.06248 2.66320 2.06831 2.06731 2.07719 2.07561 2.11624 2.06851 2.09059 1.98166 2.01546 2.08478 2.18020 2.10492 2.09763 2.08009 2.09436 2.07757 2.11125 1.94456 1.87271 1.88069 1.92084 1.91927 1.92497 2.05041 2.12825 2.10452 2.09466 2.10333 2.08519 2.08327 2.09641 2.10350 2.10401 2.08907 2.09009 1.86559 1.84252 1.95988 1.85241 1.97189 1.96244 1.88527 1.84960 1.85310 1.96368 1.95257 1.95178 -0.02383 -3.03078 -1.52098 0.58264 2.65539 1.48430 -2.69526 -0.62252 2.82663 -0.31733 -0.18236 2.95686 3.09397 -0.04879 0.02808 -3.11468 -0.40079 2.74328 2.66040 -0.47871 -0.01272 3.12462 -3.07095 0.06638 -0.02200 3.12078 -3.12763 0.01515 0.00028 3.13802 3.10627 -0.03917 -2.50625 -0.39450 1.70189 0.67079 2.78254 -1.40425 3.11529 1.07990 -1.13453 1.04019 -0.99521 3.07355 -1.08385 -3.11925 0.94951 -0.00899 3.13741 3.13682 0.00004 0.01526 -3.13115 -3.12247 0.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.020295 0.003497 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.659538e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 5 6 7 7 7 9 9 9 10 10 10 11 12 12 12 14 14 15 15 16 18 18 18 17 17 17 13 8 8 12 13 11 13 14 11 15 17 19 18 20 21 16 22 16 23 24 25 26 1.8819 1.4175 1.4113 1.4242 1.2628 1.2695 1.4308 1.487 1.4379 1.4194 1.4976 1.4199 1.4072 1.4164 1.5042 1.0941 1.5382 1.103 1.1005 1.4113 1.0914 1.4093 1.0945 1.094 1.0992 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 6 11 11 13 11 11 15 9 9 10 7 7 7 18 18 20 5 5 7 9 9 16 10 10 16 14 14 15 2 2 2 3 3 4 1 1 1 12 12 25 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 7 13 14 14 15 17 17 10 19 19 18 20 21 20 21 21 7 9 9 16 22 22 16 23 23 15 24 24 3 4 10 4 10 10 12 25 26 25 26 26 121.2529 118.5147 119.7822 113.5412 115.479 119.449 124.9144 120.6031 120.1573 119.2076 119.9987 119.0341 120.9672 111.4173 107.2976 107.7554 110.0557 109.9658 110.2921 117.4811 121.9408 120.5779 120.0148 120.5116 119.4731 119.3618 120.1134 120.5244 120.5519 119.6946 119.753 106.8939 105.5794 112.3034 106.122 112.9675 112.4419 108.0168 105.9744 106.1748 112.5109 111.874 111.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 8 13 13 13 8 8 12 12 13 13 14 14 11 11 14 14 11 11 13 13 15 15 17 17 11 11 17 17 11 11 11 15 15 15 7 7 7 20 20 20 21 21 21 9 9 22 22 10 10 23 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 6 6 18 20 21 18 20 21 5 9 5 9 10 19 10 19 5 7 5 7 16 22 16 22 9 19 9 19 16 23 16 23 2 3 4 2 3 4 1 25 26 1 25 26 1 25 26 15 24 15 24 14 24 14 -1.3677 -173.6504 -87.1452 33.3837 152.1423 85.0412 -154.43 -35.6714 161.9417 -18.1956 -10.4577 169.405 177.2686 -2.8015 1.6076 -178.4625 -22.9686 157.175 152.4231 -27.4333 -0.7287 179.0277 -175.951 3.8055 -1.2607 178.8108 -179.1883 0.8832 0.0192 179.7945 177.9663 -2.2584 -144.1183 -23.1217 96.9675 37.9252 158.9219 -80.989 178.4913 61.8721 -65.0063 59.5964 -57.0228 176.0988 -62.1009 -178.7202 54.4014 -0.5118 179.762 179.7293 0.0031 0.8694 -179.4046 -178.9049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 272.56740959999985 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.556041 0.000000 9.088245 2.111294 0.000000 9.507656 2.112422 2.117342 0.000000 4.573583 6.603010 5.634834 5.396770 0.000000 4.742039 8.165956 7.238508 8.050053 4.470807 0.000000 4.048435 7.187482 6.210963 6.586884 2.284504 2.192677 0.000000 4.885743 7.112701 6.240031 6.912709 3.509140 1.187935 1.361792 0.000000 6.268871 4.839223 4.283172 4.322572 2.393163 4.021935 2.522595 2.834364 0.000000 8.358010 2.418586 2.390835 2.389702 4.342349 5.982549 4.825394 4.859434 2.421663 0.000000 6.991911 3.685685 2.957896 3.006521 2.993276 5.086763 3.630782 3.927859 1.401993 1.401677 0.000000 2.681984 8.539827 7.420600 7.730207 2.719137 2.751231 1.499883 2.514609 3.882514 6.189865 4.900846 0.000000 4.842938 6.147197 5.264177 5.312672 1.208489 3.516077 1.457123 2.439396 1.490198 3.769450 2.476932 2.524424 0.000000 7.117487 5.059082 4.998433 4.998798 3.512650 4.066219 3.112915 2.988995 1.402134 2.802376 2.433875 4.520831 2.526423 0.000000 9.013831 2.825422 3.509298 3.462344 5.048223 6.012635 5.159663 4.951359 2.797939 1.402399 2.431308 6.610703 4.287211 2.425831 0.000000 8.460969 4.222934 4.681123 4.644645 4.708410 5.150648 4.449723 4.143935 2.419485 2.422736 2.802936 5.892895 3.798660 1.397125 1.398053 0.000000 9.285744 1.342448 1.344334 1.343740 5.349938 7.243774 6.073474 6.152609 3.789505 1.504456 2.498565 7.357710 4.973047 4.306624 2.533300 3.811276 0.000000 1.787307 8.814490 7.378142 7.883838 3.200509 3.490192 2.486754 3.360552 4.595333 6.622044 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70544 -24.31292 -24.30856 -24.30796 -18.83007 -18.80287 -14.15128 -14.10391 -10.16077 -10.05961 -9.97294 -9.97135 -9.96460 -9.96221 -9.95584 -9.95183 -9.95133 -9.94475 -9.18577 -7.01146 -6.99763 -6.99725 -1.25044 -1.15354 -1.14362 -1.14057 -1.04167 -0.92416 -0.83839 -0.81434 -0.75922 -0.73695 -0.72152 -0.66786 -0.65611 -0.61946 -0.59885 -0.59201 -0.56072 -0.54234 -0.54038 -0.51748 -0.49422 -0.48601 -0.47987 -0.47333 -0.45727 -0.44362 -0.42664 -0.42121 -0.41591 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-0.10538 0.10387 -0.37347 -0.13956 0.47786 0.29914 0.12162 0.66780 0.19100 0.38165 -0.35161 0.12711 0.14567 -0.11128 0.01465 -0.44204 -0.57455 0.80463 -0.27611 0.58997 -0.64144 -0.27048 0.35698 -0.63694 -0.19160 0.02079 -0.02784 -0.02097 -0.05318 -0.04601 -0.16633 1.30390 -0.34607 0.04262 0.41822 0.20996 -2.23344 -1.20821 -0.56616 -1.02488 -0.34317 0.34178 -0.05649 -0.05725 0.01454 0.22376 0.37803 -0.04429 0.04752 -0.04645 -0.19857 -0.09035 0.06475 0.00841 -0.04271 0.02095 -0.12558 0.03626 0.01082 0.05360 0.12694 -0.03588 0.00935 -0.01658 -0.00409 0.02580 0.01886 0.02849 -0.00066 0.00334 0.00500 0.00334 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97379 1.01201 1.08402 0.92072 1.78391 1.80253 1.80201 0.22865 0.22743 0.22741 0.68632 0.91944 0.91389 0.54826 0.96368 0.93003 1.13094 0.86128 1.02839 0.89265 1.15029 1.40692 1.39204 0.31287 0.48306 0.47945 1.13095 0.86129 1.02765 0.89938 1.41329 1.20383 1.33018 0.49200 0.34480 0.43496 1.13095 0.86128 1.02801 0.89885 1.40598 1.37107 1.16980 0.49192 0.46009 0.31801 1.13246 0.85917 0.97571 0.85014 1.31113 1.00797 1.08421 0.40106 0.30596 0.23283 1.13257 0.85896 0.98613 0.89365 1.19002 1.01810 1.15337 0.28545 0.33901 0.31522 1.15946 0.83064 0.85243 0.71263 0.97025 1.08980 0.95641 0.15521 0.38370 0.06733 1.16021 0.82978 0.94902 0.81244 1.14519 0.79202 0.84551 0.12941 0.19962 0.07034 1.17428 0.81389 0.75680 0.39644 0.89097 0.92427 0.82102 -0.10884 -0.21162 0.17040 1.17426 0.81403 0.75535 0.38658 0.89990 0.90440 0.83967 -0.09505 -0.14140 0.18970 1.17434 0.81387 0.75097 0.60035 0.90988 0.94773 0.76864 0.06954 0.24348 0.20513 1.17432 0.81428 0.73277 0.63184 0.77873 0.88945 0.96650 0.10556 0.07038 0.18775 1.17451 0.81380 0.79694 0.26881 0.90670 0.76450 0.83212 0.07231 0.15358 0.07094 1.17439 0.81396 0.76005 0.53760 0.94499 0.92102 0.74866 0.13560 0.09848 0.19548 1.17438 0.81401 0.75537 0.57033 0.95891 0.90424 0.75639 0.17165 0.05903 0.21154 1.17437 0.81412 0.75688 0.51059 0.91506 0.93913 0.77115 -0.04222 0.14512 0.22594 1.17463 0.81376 0.82381 0.25041 0.82663 0.83293 0.72373 0.10766 0.11527 0.08457 1.17434 0.81419 0.73149 0.75984 0.76581 0.90188 0.97188 0.07814 0.12497 0.28505 0.50962 0.20844 0.49927 0.23180 0.49973 0.23017 0.51448 0.23057 0.51151 0.21648 0.51512 0.23634 0.50721 0.21551 0.50541 0.19763 -0.0173 -3.1868 0.2309 3.1952 -126.2053 -103.1022 -120.6379 6.2738 -3.8824 3.7330 -9.5568 13.5462 -3.9894 6.2738 -3.8824 3.7330 -176.8974 -50.8974 19.8217 -50.4282 -70.0271 12.0945 -60.4864 -1.4886 9.4069 18.6320 -7734.0458 -1088.4844 -635.1166 -194.5605 -66.7751 -121.5811 125.3584 -62.0220 179.7054 -1405.9368 -1336.4894 -303.0632 90.2892 -24.8740 -26.8783 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 0 272.56740959999985 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.772516 0.000000 9.305060 2.272365 0.000000 10.352795 2.263184 2.266337 0.000000 4.693536 6.395560 4.956815 5.683540 0.000000 4.682060 8.533899 8.031254 8.727672 4.544803 0.000000 4.143027 7.258992 6.372565 7.026910 2.310373 2.260499 0.000000 4.976492 7.319750 6.813650 7.458256 3.580985 1.269521 1.430797 0.000000 6.429507 4.813618 4.214330 4.579209 2.416282 4.175838 2.549747 2.910923 0.000000 8.646392 2.426995 2.431265 2.434463 4.212949 6.423301 4.969714 5.164499 2.447889 0.000000 7.267547 3.652881 2.808661 3.345267 2.823012 5.471034 3.763252 4.211507 1.419402 1.407186 0.000000 2.774572 8.577544 7.456240 8.172219 2.773093 2.711593 1.486957 2.542798 3.902924 6.288335 4.989969 0.000000 4.967213 6.086662 5.052703 5.670668 1.262772 3.572204 1.437877 2.465547 1.497610 3.776487 2.467066 2.530316 0.000000 7.226000 5.042202 5.058884 5.024839 3.686016 4.074960 3.095482 2.897870 1.419946 2.821349 2.452094 4.523768 2.587146 0.000000 9.255726 2.856841 3.708871 3.202167 5.053913 6.361167 5.274888 5.160985 2.838075 1.416395 2.452694 6.695057 4.331033 2.449526 0.000000 8.617425 4.233236 4.851760 4.455566 4.832389 5.301818 4.493998 4.179084 2.452145 2.439244 2.823854 5.931795 3.859327 1.411331 1.409328 0.000000 9.670661 1.417489 1.411274 1.424198 5.150896 7.816315 6.274421 6.562339 3.827712 1.504209 2.523802 7.505972 4.986794 4.325223 2.519551 3.811780 0.000000 1.881869 8.996647 7.660469 8.753311 3.260389 3.340419 2.499526 3.340936 4.700230 6.898210 5.549811 1.538231 3.306428 5.524676 7.486052 6.885372 7.963262 0.000000 6.974295 3.997621 2.488889 3.486017 2.491884 5.904383 4.003294 4.698769 2.172331 2.182082 1.094061 5.007171 2.625167 3.438483 3.449015 3.917731 2.749860 5.343903 0.000000 2.939739 9.351537 8.395174 9.003211 3.803882 2.354629 2.098320 2.644512 4.591149 7.032872 5.815246 1.102991 3.381404 4.926612 7.260202 6.326525 8.337333 2.178629 5.962168 0.000000 2.961524 8.674923 7.428421 7.981846 2.502288 3.705528 2.102446 3.382337 4.055220 6.345731 5.023113 1.100529 2.639310 4.783442 6.838576 6.160252 7.489871 2.175640 4.942227 1.808235 0.000000 6.924296 6.101316 6.124487 6.081123 4.042055 3.377383 2.842761 2.378012 2.186574 3.912708 3.446023 4.178871 2.846715 1.091418 3.432621 2.167672 5.416485 5.323043 4.345367 4.347510 4.531760 0.000000 10.346427 2.574847 4.057533 3.229818 6.119400 7.323158 6.352156 6.158581 3.932490 2.181655 3.442284 7.781086 5.425029 3.442952 1.094488 2.179677 2.724609 8.567680 4.352486 8.320440 7.924176 4.337158 0.000000 9.319675 4.898961 5.822473 5.241291 5.795000 5.631796 5.178997 4.654656 3.441828 3.431579 3.917796 6.591787 4.752609 2.172169 2.170997 1.093975 4.688298 7.625153 5.011613 6.834447 6.865544 2.490254 2.508169 0.000000 2.426567 9.139569 7.946178 9.161481 3.981981 2.940210 2.807524 3.178970 4.990855 7.143470 5.874190 2.206600 3.775511 5.679689 7.641493 6.995083 8.236177 1.099199 5.757152 2.534242 3.106901 5.423106 8.692142 7.670755 0.000000 2.428873 8.474057 6.943351 8.177856 2.772822 4.117373 2.822238 3.833731 4.521992 6.491423 5.113491 2.198065 3.142818 5.573422 7.264416 6.864670 7.401325 1.098364 4.715066 3.103001 2.505761 5.585604 8.336597 7.716905 1.820028 0.000000 0.7828810 0.1423925 0.1266099 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6899 LenP2D= 22553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1403.82801735504 -1403.56818253515 0.259834819890 -1404.04266396936 -0.474481434208 -1404.09930789146 -0.056643922101 -1404.14064730446 -0.041339413000 -1404.15737933330 -0.016732028834 -1404.15987062021 -0.002491286915 -1404.16006016804 -0.000189547829 -1404.16008562360 -0.000025455563 -1404.16009599073 -0.000010367125 -1404.16009530566 0.000000685073 -1404.16009628889 -0.000000983239 -1404.16009633326 -0.000000044366 -1404.16009645241 -0.000000119147 -1404.16009645704 -0.000000004635 -1404.16009645724 -0.000000000196 -1404.16009645726 -0.000000000017 -1404.16009645727 -0.000000000014 -1404.16009646 18 1.400140848812e+03 -6.128914650152e+03 1.915852169149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81459595e-03 -1.25376824e+00 9.08499900e-02 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 17 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034200621 0.008477236 -0.008450386 -0.055406838 -0.038387230 0.024051500 0.029291049 0.052195368 0.043562688 0.003028990 0.015832120 -0.072667526 0.012469502 0.034340726 -0.059883418 0.097922237 -0.016731199 0.073788199 0.021411608 0.011648010 -0.040738817 -0.116143324 0.002506658 -0.039860636 0.006996892 0.003767359 0.001381647 -0.005736379 0.001741234 0.000995431 0.001026290 0.008247683 -0.005367706 0.001382850 -0.011994200 -0.003441120 -0.007222394 -0.031205938 0.058623283 0.005945452 -0.007917955 0.003551465 -0.011479543 -0.001170134 0.002526791 -0.000681805 -0.010689824 0.001341319 0.021938280 -0.026348029 0.003967504 -0.029508281 0.004721178 0.007882200 -0.000182907 0.000021123 0.000065029 -0.007227849 0.005180283 0.000147014 -0.003783800 0.003571769 0.008319025 0.000561114 -0.000372185 0.000314329 -0.001545475 0.002213279 -0.000029046 -0.000565216 -0.001609005 0.000348727 0.000635275 -0.003155252 -0.002607463 0.002673653 -0.004883075 0.002179965 0.116143324 0.028329616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1404.19926714436 -1404.19929222906 -0.000025084704 -1404.19929124411 0.000000984947 -1404.19929241436 -0.000001170250 -1404.19929245811 -0.000000043745 -1404.19929248989 -0.000000031785 -1404.19929249096 -0.000000001063 -1404.19929249098 -0.000000000027 -1404.19929249097 0.000000000009 -1404.19929249 9 1.398797604792e+03 -6.073179325769e+03 1.888975992043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702867 -24.318214 -24.315878 -24.310441 -18.838282 -18.798261 -14.162620 -14.114389 -10.166385 -10.062073 -9.976651 -9.976532 -9.971624 -9.970239 -9.960316 -9.959097 -9.957840 -9.951906 -9.181461 -7.007454 -6.993582 -6.993177 -1.200096 -1.126481 -1.118654 -1.099973 -1.011165 -0.910538 -0.835813 -0.793083 -0.759133 -0.736659 -0.720164 -0.672503 -0.658764 -0.624156 -0.596702 -0.590724 -0.552940 -0.528499 -0.526324 -0.518854 -0.494433 -0.484553 -0.471796 -0.466370 -0.452061 -0.441592 -0.427223 -0.412437 -0.409179 -0.401495 -0.399599 -0.395868 -0.390673 -0.378260 -0.376414 -0.370458 -0.369279 -0.361602 -0.359635 -0.356753 -0.353716 -0.344872 -0.292509 -0.280797 -0.277592 -0.267798 -0.266568 -0.262276 -0.234633 -0.159089 -0.119789 -0.094509 -0.049429 -0.038906 0.019531 0.030675 0.031136 0.053126 0.063157 0.071902 0.077339 0.090072 0.100233 0.105682 0.123201 0.124860 0.138293 0.141198 0.147113 0.164362 0.169894 0.188652 0.195744 0.198374 0.205983 0.211578 0.225170 0.235500 0.242464 0.259075 0.264180 0.269201 0.272651 0.277585 0.293570 0.313032 0.314229 0.324984 0.334962 0.340841 0.343592 0.346601 0.359513 0.363244 0.366945 0.376954 0.380503 0.409039 0.419587 0.425907 0.446800 0.457427 0.464538 0.470484 0.477640 0.506657 0.509429 0.554137 0.573605 0.583601 0.590139 0.598629 0.619328 0.642773 0.652810 0.655486 0.668664 0.698823 0.702563 0.722579 0.734361 0.741091 0.747740 0.764941 0.783702 0.801554 0.831572 0.841203 0.861520 0.869431 0.890580 0.898563 0.913043 0.920934 0.933532 0.947388 0.964570 0.985438 1.004767 1.031493 1.054304 1.062443 1.068577 1.078709 1.096464 1.122009 1.127778 1.142503 1.178111 1.189015 1.223180 1.280306 1.315649 1.419362 1.457652 1.603090 1.650741 1.786939 1.837575 2.162997 5.892020 5.892925 5.908390 8.652768 22.200028 22.377269 22.455240 22.460750 22.518803 22.564753 22.571112 22.621908 22.667772 22.738408 31.272168 31.432477 41.436915 41.504840 52.896596 52.919572 53.046873 217.527819 137.017130 37.166601 37.166785 37.167100 29.116332 29.116825 22.048660 22.043803 15.964914 15.956178 15.958249 15.957098 15.953143 15.953639 15.954545 15.953117 15.954295 15.955187 21.398422 20.479548 20.497550 20.498131 3.296266 3.868611 3.880470 2.511571 2.513519 2.323373 1.549495 2.215956 1.819187 1.718774 2.203127 2.219871 2.277143 1.851365 1.794928 1.873583 1.618283 2.466080 2.706051 2.009899 1.858022 1.381030 1.798165 1.501191 1.450377 1.445854 1.325796 2.156088 1.686485 2.913799 3.071470 1.496945 2.007083 2.386664 2.080866 2.990810 2.478575 1.636871 1.844789 1.942066 3.294642 2.124337 2.212389 1.514998 1.338876 2.312887 2.291061 2.281313 2.580550 2.470124 1.835931 1.688871 2.140689 2.383216 3.173372 2.517457 3.950975 2.953519 1.634502 1.699480 1.555993 2.310051 1.808907 1.399640 1.389743 1.485353 1.649634 1.746893 1.623296 1.647744 1.583452 1.543055 1.960593 1.830177 1.660666 1.442171 1.474925 1.452366 1.444396 1.991689 1.331850 1.792351 1.484910 1.649652 1.817856 1.608133 1.807259 1.880417 1.805177 2.010987 1.958561 1.831308 1.930494 2.159573 2.081030 1.892224 2.117307 2.568130 2.133528 2.286487 2.209222 1.959161 1.977289 1.938584 1.992714 2.215271 2.438993 2.474884 2.265367 3.369759 2.505144 2.729430 2.263357 2.373679 2.694349 2.231900 2.662795 3.018078 2.609440 2.816120 2.804649 2.717334 2.852333 3.258406 2.664987 2.787199 2.810374 3.072477 2.991851 2.959867 2.807540 2.827955 2.994851 2.875661 3.086144 3.144091 3.043057 3.167503 3.095720 3.090722 3.162689 2.742117 3.310262 3.001457 3.218310 2.872160 3.218343 2.987212 3.240996 3.098870 3.130979 3.035596 2.828277 3.317624 3.411888 4.884583 5.179869 6.312634 6.359482 6.458224 16.518983 16.531707 16.558556 34.766264 57.407424 57.397501 57.408961 57.407350 57.405146 57.400208 57.383751 57.391865 57.397744 57.383092 80.079758 80.070769 105.846420 105.844007 135.441375 135.438168 135.432428 561.720708 1.398797604792D+03 PT5088.600S 2018-04-22T14:21:51.000+02:00 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 Cl F F F O O N N C C C C C C C C C C H H H H H H H H 0.008023 -0.137899 -0.138330 -0.135965 -0.160656 -0.172469 -0.177869 0.066441 0.372400 0.272561 -0.483939 -0.351574 0.145796 -0.330234 -0.375851 -0.210152 0.246606 -0.607591 0.281937 0.268932 0.270103 0.254953 0.272005 0.248532 0.277277 0.296963 0.00000 -18.79826 -14.16262 -14.11439 -10.16639 -10.06207 -9.97665 -9.97653 -9.97162 -9.97024 -9.96032 -9.95910 -9.95784 -9.95191 -9.18146 -7.00745 -6.99358 -6.99318 -1.20010 -1.12648 -1.11865 -1.09997 -1.01117 -0.91054 -0.83581 -0.79308 -0.75913 -0.73666 -0.72016 -0.67250 -0.65876 -0.62416 -0.59670 -0.59072 -0.55294 -0.52850 -0.52632 -0.51885 -0.49443 -0.48455 -0.47180 -0.46637 -0.45206 -0.44159 -0.42722 -0.41244 -0.40918 -0.40150 -0.39960 -0.39587 -0.39067 -0.37826 -0.37641 -0.37046 -0.36928 -0.36160 -0.35963 -0.35675 -0.35372 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22403 0.97408 1.01216 1.08488 0.92654 1.78482 1.80223 1.80021 0.22906 0.22771 0.22783 0.69158 0.91267 0.88767 0.61956 0.97079 0.91588 1.13103 0.86124 1.03071 0.91342 1.23126 1.40679 1.27050 0.39202 0.50345 0.42337 1.13103 0.86123 1.03101 0.91237 1.39373 1.10927 1.40731 0.48790 0.32618 0.49946 1.13105 0.86123 1.03184 0.91318 1.35362 1.40339 1.14693 0.46495 0.50017 0.35436 1.13255 0.85912 0.97743 0.87274 1.32430 1.01582 1.02478 0.43945 0.27582 0.29448 1.13274 0.85886 0.99401 0.92839 1.07753 1.04684 1.16874 0.25300 0.36180 0.38166 1.15950 0.83061 0.85058 0.74414 0.97333 1.04737 0.97100 0.14578 0.30849 0.15881 1.16058 0.82947 0.96960 0.87233 1.06753 0.77768 0.81670 0.09936 0.19749 0.13223 1.17433 0.81391 0.75375 0.44365 0.88442 0.91049 0.82026 -0.08935 -0.18787 0.18276 1.17428 0.81405 0.75569 0.39776 0.89891 0.89715 0.83763 -0.15617 -0.10617 0.18922 1.17438 0.81388 0.75195 0.62670 0.91005 0.94769 0.75098 0.07381 0.21915 0.19711 1.17431 0.81425 0.73779 0.61911 0.78293 0.91269 0.94862 0.07870 0.08925 0.17186 1.17456 0.81389 0.79490 0.27817 0.89050 0.79910 0.78689 0.05179 0.10867 0.10483 1.17443 0.81396 0.76089 0.55901 0.95016 0.90835 0.73802 0.10584 0.08970 0.18866 1.17442 0.81401 0.75877 0.56193 0.96218 0.89038 0.74809 0.17455 0.03832 0.19417 1.17440 0.81412 0.75627 0.52602 0.91041 0.92997 0.77174 -0.03748 0.14874 0.23272 1.17488 0.81370 0.81461 0.36031 0.81505 0.77066 0.69808 0.10419 0.10335 0.08060 1.17444 0.81415 0.73445 0.76892 0.73982 0.91455 0.93688 0.10971 0.16141 0.22173 0.50550 0.19528 0.50375 0.22717 0.50506 0.22295 0.51236 0.22476 0.51067 0.21836 0.51333 0.23838 0.50882 0.21046 0.50792 0.19159 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 Cl F F F O O N N C C C C C C C C C C H H H H H H H H -0.035523 -0.163793 -0.159488 -0.160735 -0.216485 -0.203574 -0.189621 0.077034 0.293645 0.297643 -0.465697 -0.329507 0.196698 -0.289020 -0.316831 -0.226899 0.264560 -0.576065 0.299225 0.269079 0.271992 0.262887 0.270966 0.248298 0.280721 0.300491 0.00000 -1.17456369e-01 -1.31153276e+00 3.21812920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2985 -3.3336 0.8180 3.4454 -131.4326 -106.5109 -117.1952 6.6501 -5.0948 5.2712 -13.0530 11.8686 1.1844 6.6501 -5.0948 5.2712 -191.1356 -43.9605 28.4644 -62.1922 -62.5296 20.1144 -48.6948 -0.8855 15.4800 23.3418 -8559.8518 -1082.6940 -548.7017 -163.0347 -176.5784 -108.7244 187.6248 -141.7551 227.7971 -1515.7229 -1427.0738 -295.1939 127.9181 -62.2333 -25.2093 0 -1404.1992925 9.324E-9 6.086E-6 -9.7046075,8.824049,0.8805585,4.9442206,-3.7878765,3.9190345 C01 [X(C10H8Cl1F3N2O2)] -0.1174564 -1.3115328 0.3218129 @ -0.000002373 -0.000002735 0.000000305 0.000009580 -0.000001831 -0.000004773 0.000007250 0.000013952 -0.000003738 -0.000003482 0.000007143 0.000009153 0.000000238 0.000000017 -0.000002875 0.000000637 0.000000289 0.000002289 -0.000002887 -0.000001647 0.000008567 -0.000000144 0.000003647 -0.000007672 0.000000333 -0.000002855 0.000001745 0.000011245 0.000017771 0.000014718 0.000001406 -0.000003013 -0.000006534 0.000002636 -0.000001450 -0.000003514 0.000003001 -0.000004417 0.000002372 -0.000003885 -0.000002495 -0.000000224 -0.000006750 0.000002475 -0.000004320 0.000000684 0.000001667 -0.000000212 -0.000017337 -0.000023765 -0.000017616 0.000003879 -0.000000667 -0.000002935 0.000000282 0.000000479 0.000003079 -0.000000706 -0.000002323 0.000001265 -0.000000490 -0.000003332 0.000000953 -0.000000456 0.000002649 0.000003930 -0.000001207 0.000000499 0.000005876 -0.000002178 0.000001634 0.000002113 -0.000000120 -0.000000445 -0.000000525 0.000000846 -0.000001249 -0.000001426 272.56740959999985 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296490 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8ClF3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.56740959999985 0 1 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16656.inp" -scrdir="/scratch/" chk=000296490-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 000296490 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 35 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000040 0.044854 0.013012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.2064728315 204 476 204 71 71 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 26 26 26 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 0 272.56740959999985 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.772516 0.000000 9.305060 2.272365 0.000000 10.352795 2.263184 2.266337 0.000000 4.693536 6.395560 4.956815 5.683541 0.000000 4.682060 8.533900 8.031255 8.727672 4.544802 0.000000 4.143026 7.258993 6.372566 7.026910 2.310373 2.260498 0.000000 4.976492 7.319751 6.813650 7.458256 3.580984 1.269521 1.430797 0.000000 6.429507 4.813618 4.214330 4.579209 2.416282 4.175838 2.549748 2.910923 0.000000 8.646392 2.426995 2.431265 2.434463 4.212949 6.423301 4.969715 5.164499 2.447889 0.000000 7.267547 3.652881 2.808660 3.345267 2.823013 5.471034 3.763253 4.211507 1.419402 1.407186 0.000000 2.774572 8.577544 7.456240 8.172219 2.773092 2.711592 1.486956 2.542797 3.902924 6.288335 4.989969 0.000000 4.967213 6.086662 5.052703 5.670668 1.262772 3.572204 1.437877 2.465547 1.497610 3.776487 2.467066 2.530316 0.000000 7.226001 5.042202 5.058884 5.024839 3.686016 4.074961 3.095483 2.897870 1.419947 2.821350 2.452094 4.523768 2.587147 0.000000 9.255725 2.856841 3.708871 3.202167 5.053913 6.361167 5.274888 5.160985 2.838075 1.416395 2.452693 6.695057 4.331032 2.449526 0.000000 8.617425 4.233236 4.851759 4.455566 4.832389 5.301818 4.493998 4.179084 2.452145 2.439243 2.823854 5.931795 3.859327 1.411331 1.409327 0.000000 9.670661 1.417490 1.411273 1.424198 5.150897 7.816315 6.274422 6.562340 3.827712 1.504209 2.523802 7.505973 4.986794 4.325224 2.519551 3.811781 0.000000 1.881868 8.996648 7.660470 8.753311 3.260389 3.340418 2.499526 3.340936 4.700230 6.898210 5.549812 1.538230 3.306428 5.524677 7.486052 6.885372 7.963263 0.000000 6.974295 3.997622 2.488889 3.486017 2.491885 5.904383 4.003295 4.698769 2.172331 2.182082 1.094061 5.007171 2.625166 3.438483 3.449015 3.917731 2.749861 5.343904 0.000000 2.939739 9.351537 8.395175 9.003211 3.803881 2.354629 2.098320 2.644512 4.591150 7.032872 5.815247 1.102992 3.381405 4.926613 7.260202 6.326526 8.337334 2.178629 5.962168 0.000000 2.961525 8.674923 7.428421 7.981846 2.502287 3.705528 2.102446 3.382336 4.055220 6.345731 5.023113 1.100529 2.639310 4.783441 6.838576 6.160251 7.489871 2.175640 4.942227 1.808235 0.000000 6.924295 6.101316 6.124487 6.081123 4.042054 3.377383 2.842761 2.378012 2.186573 3.912708 3.446023 4.178871 2.846714 1.091419 3.432621 2.167672 5.416486 5.323043 4.345367 4.347510 4.531759 0.000000 10.346426 2.574846 4.057532 3.229818 6.119400 7.323157 6.352156 6.158581 3.932490 2.181654 3.442284 7.781085 5.425028 3.442951 1.094488 2.179676 2.724609 8.567680 4.352485 8.320440 7.924175 4.337158 0.000000 9.319675 4.898960 5.822473 5.241290 5.795000 5.631797 5.178998 4.654657 3.441828 3.431579 3.917796 6.591787 4.752610 2.172169 2.170997 1.093975 4.688298 7.625154 5.011613 6.834447 6.865543 2.490255 2.508168 0.000000 2.426567 9.139570 7.946179 9.161481 3.981981 2.940209 2.807525 3.178970 4.990856 7.143471 5.874191 2.206600 3.775512 5.679690 7.641493 6.995083 8.236178 1.099200 5.757152 2.534243 3.106901 5.423106 8.692142 7.670756 0.000000 2.428872 8.474058 6.943351 8.177857 2.772822 4.117373 2.822237 3.833730 4.521992 6.491424 5.113491 2.198065 3.142818 5.573423 7.264416 6.864670 7.401325 1.098364 4.715067 3.103001 2.505761 5.585603 8.336597 7.716906 1.820028 0.000000 C10H8ClF3N2O2 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 0 272.56740959999985 AuxInfo=1/0/N:16,14,15,18,12,11,9,10,13,17,1,2,3,4,8,7,5,6/E:(12,13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,15.2,17.1,18.1/rA:26ClFFFO1O1NN2C3C3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;;;s6s7;;;s9s10;s7;s5s7s9;s9;s10;s14s15;s2s3s4s10;s1s12;s11;s12;s12;s14;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7828811 0.1423925 0.1266099 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= 8256 NPrTT= 42596 LenC2= 6899 LenP2D= 22553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1403.82636009200 -1403.05196889071 0.774391201293 -1403.35988344153 -0.307914550816 -1401.64503511501 1.714848326518 -1404.12016593762 -2.475130822610 -1404.10163918579 0.018526751826 -1404.14553614637 -0.043896960573 -1404.19813597011 -0.052599823745 -1404.19896714322 -0.000831173109 -1404.19914418166 -0.000177038439 -1404.19917575107 -0.000031569407 -1404.19927368112 -0.000097930053 -1404.19927216177 0.000001519350 -1404.19927403162 -0.000001869848 -1404.19927404971 -0.000000018089 -1404.19927415472 -0.000000105013 -1404.19927418466 -0.000000029942 -1404.19927418706 -0.000000002398 -1404.19927418715 -0.000000000092 -1404.19927418715 -0.000000000001 -1404.19927419 20 1.398797866335e+03 -6.073180009948e+03 1.888976396594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939969. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 4.20D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 2.62D+02 3.37D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 1.19D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.18D-03 4.43D-03. 73 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 2.67D-07 6.17D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 1.60D-11 5.08D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 3.64D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.419 6.553 145.682 2.229 6.765 78.214 352.341 -5.526 354.203 1.779 44.009 142.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.700S 2018-04-22T14:27:47.000+02:00 -100.70286 -24.31821 -24.31589 -24.31043 -18.83827 -18.79826 -14.16262 -14.11438 -10.16638 -10.06207 -9.97665 -9.97653 -9.97163 -9.97023 -9.96031 -9.95909 -9.95784 -9.95191 -9.18146 -7.00745 -6.99358 -6.99317 -1.20009 -1.12648 -1.11865 -1.09997 -1.01116 -0.91053 -0.83581 -0.79308 -0.75913 -0.73666 -0.72016 -0.67250 -0.65876 -0.62416 -0.59670 -0.59072 -0.55294 -0.52850 -0.52632 -0.51885 -0.49443 -0.48455 -0.47179 -0.46637 -0.45206 -0.44159 -0.42722 -0.41244 -0.40918 -0.40149 -0.39959 -0.39587 -0.39067 -0.37826 -0.37641 -0.37046 -0.36928 -0.36160 -0.35963 -0.35675 -0.35371 -0.34487 -0.29251 -0.28079 -0.27759 -0.26780 -0.26657 -0.26227 -0.23463 -0.15908 -0.11979 -0.09450 -0.04943 -0.03891 0.01952 0.03068 0.03114 0.05313 0.06315 0.07190 0.07734 0.09008 0.10023 0.10568 0.12320 0.12486 0.13829 0.14119 0.14712 0.16436 0.16989 0.18864 0.19574 0.19837 0.20598 0.21160 0.22518 0.23551 0.24246 0.25909 0.26419 0.26922 0.27264 0.27759 0.29358 0.31304 0.31421 0.32500 0.33500 0.34085 0.34361 0.34660 0.35951 0.36325 0.36697 0.37697 0.38051 0.40903 0.41962 0.42592 0.44681 0.45744 0.46456 0.47052 0.47765 0.50665 0.50945 0.55414 0.57360 0.58361 0.59017 0.59865 0.61935 0.64280 0.65282 0.65542 0.66869 0.69887 0.70259 0.72260 0.73441 0.74109 0.74773 0.76494 0.78368 0.80155 0.83158 0.84121 0.86153 0.86945 0.89056 0.89855 0.91307 0.92095 0.93354 0.94738 0.96454 0.98542 1.00479 1.03146 1.05426 1.06244 1.06857 1.07871 1.09648 1.12201 1.12777 1.14251 1.17811 1.18901 1.22316 1.28030 1.31570 1.41937 1.45767 1.60308 1.65074 1.78696 1.83757 2.16301 5.89205 5.89289 5.90840 8.65279 22.20003 22.37727 22.45525 22.46075 22.51880 22.56476 22.57112 22.62191 22.66777 22.73841 31.27217 31.43249 41.43692 41.50484 52.89660 52.91957 53.04688 217.52783 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 Cl F F F O O N N C C C C C C C C C C H H H H H H H H -0.035478 -0.163781 -0.159488 -0.160742 -0.216502 -0.203583 -0.189667 0.077042 0.293659 0.297574 -0.465425 -0.329415 0.196727 -0.288984 -0.317041 -0.226776 0.264497 -0.576063 0.299159 0.269051 0.271944 0.262879 0.271016 0.248237 0.280704 0.300455 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 Cl F F F O O N N C C C C C C C C C C -0.035478 -0.163781 -0.159488 -0.160742 -0.216502 -0.203583 -0.189667 0.077042 0.293659 0.297574 -0.166266 0.211580 0.196727 -0.026105 -0.046024 0.021461 0.264497 0.005096 0.00000 1.22094245e-01 1.31606116e+00 -3.00046412e-01 2.11418820e+02 6.55264209e+00 1.45681763e+02 2.22886607e+00 6.76492498e+00 7.82141363e+01 -9.5780 -6.7259 -0.0012 -0.0011 -0.0004 4.2363 15.3699 23.6751 25.4672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9084 23.3748 25.3968 41.5393 69.1234 104.1760 122.4208 125.4260 132.9017 181.7958 194.2450 230.9227 252.7721 300.1450 326.1468 337.2058 351.6027 384.9254 413.0929 420.7426 440.5693 459.4701 516.2553 541.6683 591.6510 608.5773 661.5505 690.3979 694.2027 716.8102 730.4315 763.2660 800.4945 814.0132 882.8879 930.6233 937.5665 948.8183 989.4809 991.2600 993.6199 1022.6444 1036.1867 1049.6394 1056.7362 1110.9473 1145.1505 1197.2520 1208.0523 1260.0761 1264.8209 1304.1288 1312.0479 1327.3390 1358.8496 1379.0855 1390.0686 1432.9410 1435.8145 1454.0365 1475.4712 1570.1764 1597.3880 1618.8601 3046.6799 3072.7720 3121.6152 3154.6035 3162.8204 3171.4983 3173.3444 3194.9768 16.6250 7.7524 11.7332 9.0672 2.6414 8.4574 6.9854 7.9709 8.6760 6.9957 10.4096 8.9186 7.9215 6.2865 8.9488 2.9971 7.3274 9.7426 4.1083 7.5974 9.7345 8.7172 11.9213 7.7237 7.5261 11.6692 6.7314 2.2022 6.5570 4.5143 3.8938 1.6647 4.5900 1.7516 2.7259 1.4301 2.7437 2.4394 5.5978 1.5794 5.0793 6.0328 1.7191 3.2803 4.0335 1.8940 2.1619 1.0910 1.6725 2.8993 1.1890 2.7098 1.2998 1.5206 1.3759 6.7188 8.4443 2.9561 1.1988 1.0915 2.4768 8.7772 6.8283 6.4026 1.0593 1.0558 1.1047 1.0882 1.1129 1.0931 1.0949 1.0962 0.0022 0.0025 0.0045 0.0092 0.0074 0.0541 0.0617 0.0739 0.0903 0.1362 0.2314 0.2802 0.2982 0.3337 0.5608 0.2008 0.5337 0.8505 0.4131 0.7924 1.1133 1.0843 1.8720 1.3352 1.5522 2.5464 1.7357 0.6184 1.8618 1.3666 1.2240 0.5714 1.7329 0.6838 1.2519 0.7297 1.4210 1.2939 3.2291 0.9143 2.9546 3.7172 1.0875 2.1294 2.6538 1.3773 1.6704 0.9214 1.4381 2.7123 1.1207 2.7154 1.3183 1.5785 1.4969 7.5287 9.6136 3.5762 1.4561 1.3596 3.1769 12.7498 10.2656 9.8861 5.7931 5.8733 6.3424 6.3806 6.5593 6.4779 6.4961 6.5927 0.2010 0.6910 0.3843 0.2770 1.6138 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