Gaussian 09 GINC-KIMIK2072 CBGUSER 000264799 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.4613999999999 0 1 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24071.inp" -scrdir="/scratch/" chk=000264799.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 000264799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 9 9 9 7 21 8 11 7 8 15 16 9 17 10 12 18 13 14 13 19 20 22 23 24 1.7572 1.7512 1.7614 1.4114 0.9945 1.3651 1.3627 1.5337 1.5057 1.1164 1.1112 1.5568 1.1198 1.4044 1.3995 1.0857 1.4125 1.4922 1.3936 1.0908 1.0864 1.099 1.1 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 7 7 7 8 8 15 4 4 4 6 6 9 5 5 6 1 1 1 2 2 3 8 8 12 5 5 13 10 10 13 11 11 12 11 11 11 22 22 23 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 21 11 8 15 16 15 16 16 6 9 17 9 17 17 6 10 10 2 3 7 3 7 7 12 18 18 13 14 14 13 19 19 12 20 20 22 23 24 23 24 24 111.8057 118.5802 110.8082 110.9834 110.4468 109.3286 110.3323 104.7798 113.9507 105.5678 103.8226 111.4434 112.114 109.4691 115.7597 122.5263 121.714 108.2813 108.5763 110.5956 108.5047 109.7154 111.0937 118.361 120.9404 120.6982 121.817 117.0799 121.1031 119.8499 119.9397 120.2104 118.8651 120.2185 120.9161 111.5302 111.1373 112.0793 107.7335 107.145 106.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 11 11 8 8 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 4 4 4 6 6 6 17 17 17 5 5 6 6 8 8 18 18 5 5 14 14 5 5 5 13 13 13 10 10 19 19 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 7 7 7 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 6 9 17 6 10 13 14 4 9 17 4 9 17 4 9 17 5 10 5 10 5 10 1 2 3 1 2 3 1 2 3 12 18 12 18 13 19 13 19 12 20 12 20 22 23 24 22 23 24 11 20 11 20 -32.3916 90.2249 -154.6335 -179.9803 0.0947 -0.2368 179.6831 -49.1785 -168.5172 68.3817 72.4886 -46.8501 -169.9512 -171.7525 68.9089 -54.1922 88.9719 -91.1024 -33.6617 146.264 -148.3877 31.538 -58.4393 60.9428 -179.0842 65.767 -174.8508 -54.8779 -169.6344 -50.2522 69.7207 0.0191 -179.7704 -179.9014 0.309 0.0069 -179.9428 179.797 -0.1527 0.2625 -179.9327 -179.6542 0.1505 124.281 -115.4815 4.1476 -55.7985 64.439 -175.9319 -0.1413 -179.9446 179.8082 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5934 LenP2D= 18816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.45D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00229 0.00390 0.00565 0.01745 0.01795 0.02037 0.02086 0.02118 0.02157 0.02325 0.02698 0.03333 0.04643 0.04930 0.05790 0.06195 0.07007 0.07376 0.07593 0.08352 0.08876 0.09384 0.13982 0.15034 0.15423 0.15931 0.16005 0.16099 0.16242 0.17344 0.17557 0.19426 0.21687 0.21946 0.22669 0.22986 0.24911 0.25332 0.25839 0.26917 0.27153 0.28649 0.29246 0.29827 0.30740 0.31840 0.32031 0.32893 0.33332 0.33510 0.33784 0.34704 0.34838 0.35147 0.35409 0.37825 0.40769 0.41985 0.44069 0.44753 0.47453 0.48429 0.53909 0.58017 0.67467 RFO step: Lambda=-2.25718002D-07. 1 2 3 0.00126556 0.00000218 0.00000000 0.00000211 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.51702 3.49883 3.56625 2.72847 1.95022 2.59366 2.58548 2.94356 2.87550 2.09371 2.08377 2.92688 2.10749 2.67322 2.66823 2.06756 2.67852 2.85645 2.66878 2.06944 2.06717 2.08245 2.08839 2.08762 1.82875 2.10430 1.95138 1.87473 1.93223 1.90108 1.91951 1.88285 1.94166 1.87821 1.94016 1.96782 1.90216 1.83130 2.02926 2.11497 2.13861 1.90146 1.89176 1.95993 1.88157 1.92502 1.90220 2.07351 2.09471 2.11497 2.10593 2.03783 2.13943 2.08591 2.09892 2.09836 2.08165 2.09104 2.11049 1.94707 1.92823 1.92895 1.89488 1.89702 1.86539 0.63472 2.79838 -1.48860 3.11534 0.00097 -0.01214 3.12924 -1.02823 -3.14014 1.11708 1.05646 -1.05545 -3.08141 3.10814 0.99622 -1.02974 0.75380 -2.41542 -1.31530 1.79867 2.90782 -0.26140 -1.13055 0.99387 3.05629 1.01714 3.14157 -1.07920 3.08501 -1.07375 0.98866 0.00889 -3.13241 -3.10374 0.03814 -0.00751 3.13765 3.13379 -0.00424 0.01322 -3.13170 -3.12815 0.01011 3.12993 -1.04372 1.01719 -0.01187 2.09765 -2.12462 -0.00321 -3.14143 3.13482 -0.00341 -0.00012 0.00014 -0.00004 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00011 0.00001 0.00001 -0.00009 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00009 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00010 0.00002 0.00008 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00005 -0.00001 0.00006 0.00007 -0.00005 0.00005 -0.00007 0.00000 -0.00001 -0.00009 0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00017 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00001 0.00008 0.00000 -0.00001 -0.00001 0.00005 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00007 0.00003 -0.00012 0.00003 0.00011 -0.00018 -0.00020 -0.00019 -0.00019 0.00002 -0.00004 -0.00018 0.00037 0.00037 0.00037 0.00037 0.00038 0.00037 0.00035 0.00036 0.00035 -0.00017 -0.00038 -0.00017 -0.00038 -0.00019 -0.00040 -0.00005 -0.00003 0.00000 -0.00007 -0.00006 -0.00002 -0.00006 -0.00004 0.00000 0.00001 -0.00008 0.00023 0.00014 -0.00001 -0.00006 0.00008 0.00003 0.00004 0.00006 0.00019 0.00021 -0.00275 -0.00293 -0.00282 -0.00289 -0.00308 -0.00296 -0.00001 -0.00003 0.00004 0.00002 -0.00087 0.00087 -0.00035 -0.00008 -0.00006 0.00005 0.00003 0.00007 -0.00011 0.00001 0.00003 -0.00020 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00007 -0.00001 0.00000 -0.00029 -0.00015 0.00021 0.00013 0.00008 0.00002 -0.00027 0.00014 0.00037 -0.00020 -0.00008 0.00006 -0.00009 -0.00001 0.00010 0.00002 0.00029 0.00014 -0.00018 -0.00031 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00010 0.00011 0.00004 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00029 0.00028 0.00009 0.00019 -0.00003 -0.00023 0.00142 0.00110 0.00145 0.00010 0.00020 0.00001 -0.00017 -0.00071 -0.00056 -0.00047 -0.00082 -0.00066 -0.00058 -0.00076 -0.00061 -0.00052 0.00043 0.00034 0.00071 0.00061 0.00056 0.00046 0.00027 0.00017 -0.00021 -0.00010 -0.00020 -0.00058 -0.00026 -0.00036 -0.00074 -0.00030 -0.00018 -0.00020 -0.00007 0.00019 0.00018 0.00007 0.00006 -0.00012 -0.00017 0.00008 0.00003 -0.00109 -0.00086 -0.00092 -0.00128 -0.00104 -0.00110 0.00001 0.00006 0.00002 0.00007 -0.00078 0.00082 -0.00029 -0.00009 0.00000 0.00012 -0.00003 0.00012 -0.00017 0.00001 0.00002 -0.00030 -0.00003 -0.00007 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00008 -0.00018 -0.00001 -0.00031 -0.00014 0.00018 0.00014 0.00012 0.00002 -0.00029 0.00015 0.00038 -0.00021 -0.00006 0.00006 -0.00016 -0.00002 0.00018 0.00003 0.00028 0.00014 -0.00014 -0.00029 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00007 0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00027 0.00021 0.00012 0.00007 0.00000 -0.00012 0.00125 0.00090 0.00126 -0.00009 0.00021 -0.00003 -0.00035 -0.00035 -0.00019 -0.00010 -0.00045 -0.00029 -0.00020 -0.00041 -0.00025 -0.00017 0.00027 -0.00004 0.00054 0.00023 0.00037 0.00006 0.00022 0.00014 -0.00021 -0.00018 -0.00025 -0.00060 -0.00032 -0.00040 -0.00075 -0.00029 -0.00026 0.00004 0.00007 0.00018 0.00012 0.00015 0.00009 -0.00007 -0.00011 0.00027 0.00024 -0.00384 -0.00379 -0.00374 -0.00417 -0.00412 -0.00407 0.00000 0.00003 0.00005 0.00009 3.51624 3.49965 3.56596 2.72838 1.95022 2.59378 2.58545 2.94368 2.87533 2.09373 2.08379 2.92658 2.10746 2.67315 2.66822 2.06757 2.67855 2.85642 2.66875 2.06945 2.06716 2.08244 2.08841 2.08755 1.82856 2.10429 1.95107 1.87459 1.93241 1.90122 1.91963 1.88286 1.94137 1.87836 1.94054 1.96760 1.90210 1.83136 2.02910 2.11495 2.13879 1.90148 1.89204 1.96007 1.88143 1.92474 1.90218 2.07352 2.09473 2.11493 2.10595 2.03775 2.13948 2.08594 2.09888 2.09836 2.08162 2.09108 2.11049 1.94680 1.92844 1.92907 1.89495 1.89702 1.86527 0.63597 2.79928 -1.48734 3.11525 0.00119 -0.01217 3.12889 -1.02858 -3.14033 1.11698 1.05601 -1.05574 -3.08161 3.10772 0.99597 -1.02990 0.75406 -2.41546 -1.31475 1.79890 2.90819 -0.26134 -1.13034 0.99401 3.05608 1.01697 3.14131 -1.07980 3.08469 -1.07415 0.98792 0.00860 -3.13267 -3.10371 0.03820 -0.00733 3.13777 3.13394 -0.00415 0.01314 -3.13181 -3.12788 0.01035 3.12609 -1.04751 1.01346 -0.01605 2.09353 -2.12868 -0.00321 -3.14140 3.13488 -0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.007316 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.856987e-07 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 9 9 9 7 21 8 11 7 8 15 16 9 17 10 12 18 13 14 13 19 20 22 23 24 1.8611 1.8515 1.8872 1.4438 1.032 1.3725 1.3682 1.5577 1.5216 1.1079 1.1027 1.5488 1.1152 1.4146 1.412 1.0941 1.4174 1.5116 1.4123 1.0951 1.0939 1.102 1.1051 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 7 8 7 7 7 8 8 15 4 4 4 6 6 9 5 5 6 1 1 1 2 2 3 8 8 12 5 5 13 10 10 13 11 11 12 11 11 11 22 22 23 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 21 11 8 15 16 15 16 16 6 9 17 9 17 17 6 10 10 2 3 7 3 7 7 12 18 18 13 14 14 13 19 19 12 20 20 22 23 24 23 24 24 104.7794 120.5678 111.8057 107.4142 110.7088 108.9241 109.9797 107.8791 111.2488 107.6135 111.1633 112.7476 108.9855 104.9257 116.2681 121.1791 122.5335 108.9454 108.3897 112.2958 107.8061 110.2957 108.9883 118.8032 120.0179 121.1789 120.661 116.7589 122.5801 119.5136 120.2591 120.2269 119.2696 119.808 120.9222 111.5587 110.4796 110.5208 108.5684 108.6913 106.8789 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 11 11 8 8 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 4 4 4 6 6 6 17 17 17 5 5 6 6 8 8 18 18 5 5 14 14 5 5 5 13 13 13 10 10 19 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 7 7 7 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 6 9 17 6 10 13 14 4 9 17 4 9 17 4 9 17 5 10 5 10 5 10 1 2 3 1 2 3 1 2 3 12 18 12 18 13 19 13 19 12 20 12 20 22 23 24 22 23 24 11 20 11 36.367 160.3355 -85.2907 178.4957 0.0557 -0.6957 179.2922 -58.9134 -179.917 64.0039 60.5309 -60.4727 -176.5518 178.0831 57.0795 -58.9995 43.1894 -138.3936 -75.3609 103.0561 166.6058 -14.9772 -64.776 56.9444 175.1124 58.2781 179.9985 -61.8336 176.758 -61.5216 56.6463 0.5093 -179.4741 -177.8314 2.1851 -0.4303 179.7741 179.553 -0.2427 0.7573 -179.4334 -179.2299 0.5794 179.332 -59.8009 58.2808 -0.6804 120.1868 -121.7315 -0.1837 -179.9909 179.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.4613999999999 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22400 0.97448 1.01094 1.08881 0.89895 1.80305 1.78920 1.79621 0.22683 0.22822 0.22754 0.93247 0.75368 0.84423 0.92973 0.60107 0.75739 0.74385 1.22399 0.97466 1.01046 1.09184 0.89669 1.79563 1.80271 1.79005 0.22754 0.22680 0.22810 0.83775 0.92916 0.76496 0.75857 0.89198 0.60140 0.74385 1.22400 0.97452 1.01084 1.08857 0.89834 1.80013 1.79089 1.79743 0.22709 0.22807 0.22745 0.89501 0.77512 0.85956 0.87461 0.63248 0.78958 1.13228 0.85949 0.94384 0.89407 1.26705 1.03874 1.16131 0.44588 0.25068 0.39984 1.15974 0.83029 0.88687 0.74741 0.96968 1.07682 0.88784 0.00459 0.20861 0.29081 1.17420 0.81409 0.71877 0.69986 0.86763 0.94497 0.88984 0.06311 0.28061 0.14292 1.17447 0.81408 0.74457 0.47836 0.82495 0.82025 0.89534 -0.03887 0.08445 0.18335 1.17441 0.81394 0.76819 0.36457 0.89790 0.87966 0.78286 -0.08253 0.02585 0.16957 1.17458 0.81358 0.71301 0.97585 0.91338 0.79907 0.81033 0.22222 0.22375 0.20866 1.17434 0.81406 0.75282 0.52007 0.91690 0.92621 0.79600 0.06666 0.16508 0.21114 1.17444 0.81404 0.77363 0.34357 0.86437 0.92589 0.76464 0.00482 -0.00284 0.18507 1.17442 0.81410 0.76102 0.49212 0.91693 0.93321 0.76190 0.00641 0.09239 0.21358 1.17434 0.81409 0.75311 0.51749 0.93375 0.90779 0.79520 0.19723 -0.00279 0.22107 1.17416 0.81429 0.72567 0.71720 0.93008 0.89164 0.93026 0.22329 0.17514 0.21948 0.50118 0.23906 0.50628 0.24872 0.50649 0.20485 0.51835 0.23185 0.51756 0.24305 0.51767 0.23638 0.47175 0.15966 0.50967 0.25934 0.50865 0.25618 0.50675 0.24117 3.9883 1.8786 -0.3844 4.4253 -100.9711 -96.7589 -107.0847 -2.2017 3.2440 2.7610 0.6338 4.8460 -5.4798 -2.2017 3.2440 2.7610 291.8625 48.3495 24.7947 81.0287 16.2779 23.8179 67.8071 17.7571 11.9010 1.8031 -4997.1843 -897.5154 -534.2288 -131.7604 -94.8350 -102.5682 -4.5648 -111.3093 -15.4005 -978.2330 -935.2824 -244.0028 9.5733 -11.5023 -44.5160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021486 0.000000 3.039956 3.021006 0.000000 3.175722 3.034561 4.090312 0.000000 5.024549 5.459864 5.455339 2.619416 0.000000 3.254426 4.227429 3.236377 2.478141 2.459222 0.000000 2.837239 2.795771 2.804004 1.443844 2.888321 1.557665 0.000000 4.644175 5.341134 4.602216 2.974185 1.372504 1.521648 2.550023 0.000000 1.861127 1.851500 1.887179 2.415979 4.376317 2.586689 1.548836 3.934487 0.000000 5.794216 6.538944 5.323971 4.368992 2.428008 2.575222 3.778714 1.414608 5.065690 0.000000 6.372444 6.698754 6.740756 3.833209 1.368178 3.739064 4.206917 2.380262 5.720955 2.800849 0.000000 7.033409 7.644674 6.675844 5.221930 2.806190 3.851720 4.899445 2.432991 6.304478 1.411965 2.441499 0.000000 7.284287 7.717969 7.296074 5.008753 2.420507 4.308662 5.075803 2.789285 6.584539 2.439834 1.417410 1.412259 0.000000 7.069912 7.172399 7.765908 4.265927 2.453367 4.901657 5.042726 3.735318 6.495668 4.310880 1.511567 3.849050 2.569295 0.000000 2.765842 4.511059 3.640120 2.710907 2.855411 1.107945 2.164915 2.153250 2.803619 3.172429 4.116947 4.375092 4.757663 5.168122 0.000000 3.586534 4.549613 2.761460 3.428463 3.368915 1.102683 2.203858 2.162858 2.826183 2.679493 4.531253 4.080794 4.838308 5.815497 1.787067 0.000000 3.780798 2.921343 2.869534 2.119223 3.185452 2.190975 1.115236 2.825027 2.128954 3.835972 4.338340 4.873906 5.085480 5.191160 3.086613 2.528544 0.000000 5.890849 6.762306 5.056445 4.979284 3.412254 2.800776 4.115582 2.178704 5.176758 1.094106 3.894531 2.188670 3.440693 5.403787 3.383519 2.459679 4.136593 0.000000 7.951115 8.596933 7.392503 6.285875 3.901287 4.749031 5.865450 3.431368 7.216532 2.179731 3.438205 1.095100 2.179652 4.743875 5.264891 4.797504 5.775040 2.530253 0.000000 8.339247 8.708159 8.371048 5.962435 3.404384 5.401392 6.123167 3.882865 7.645611 3.438795 2.178800 2.186053 1.093901 2.794062 5.823044 5.920742 6.088941 4.358909 2.525701 0.000000 3.913018 4.043317 4.770537 1.032011 1.680916 2.435292 1.977361 2.383681 3.268536 3.758827 2.831199 4.423811 4.063764 3.280193 2.690013 3.490172 2.521500 4.536032 5.511797 4.986602 0.000000 8.144665 8.235313 8.750664 5.357301 3.385317 5.840809 6.074989 4.548657 7.555302 4.858312 2.173329 4.090597 2.685126 1.101983 6.125261 6.687565 6.152120 5.941201 4.800134 2.453145 4.369785 0.000000 7.036019 6.691719 7.611272 3.993229 2.759208 5.060719 4.869622 4.060130 6.281967 4.787956 2.162186 4.473795 3.290166 1.105126 5.444660 5.984010 4.879511 5.852313 5.395393 3.558789 3.137861 1.792002 0.000000 6.811437 7.196179 7.940065 4.220809 2.749216 5.040675 5.180397 4.059416 6.514646 4.798328 2.162401 4.486609 3.298998 1.104723 5.076611 6.042610 5.539386 5.866656 5.412255 3.568505 3.269523 1.793055 1.775011 0.000000 0.8915900 0.2408616 0.2172971 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5918 LenP2D= 18747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.10D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1857.95937701434 -1857.71806046729 0.241316547056 -1858.10547234300 -0.387411875716 -1858.17774337295 -0.072271029947 -1858.19549117128 -0.017747798332 -1858.19914486479 -0.003653693508 -1858.20000742708 -0.000862562295 -1858.20013506624 -0.000127639158 -1858.20014089854 -0.000005832295 -1858.20007357313 0.000067325404 -1858.20007365344 -0.000000080306 -1858.20007366061 -0.000000007168 -1858.20007398181 -0.000000321203 -1858.20007399446 -0.000000012647 -1858.20007399486 -0.000000000407 -1858.20007399490 -0.000000000035 -1858.20007399488 0.000000000017 -1858.20007399 17 1.852913909457e+03 -6.865035246380e+03 1.918537221997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56913086e+00 7.39092006e-01 -1.51238052e-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 17 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004543881 -0.044379795 -0.032589605 -0.029768063 -0.007891775 0.044949611 -0.017556052 0.043768318 -0.026493695 0.018482168 -0.022741996 0.015568956 -0.002775887 -0.002865887 -0.000016557 0.000668006 0.008939425 -0.015673787 -0.008629310 0.008788851 -0.001091731 -0.002599221 -0.000113657 -0.004625901 0.025319181 0.015514560 0.011621137 -0.003172913 0.000779658 -0.000321775 -0.002617811 -0.000900950 -0.001146936 0.004217272 0.011850080 0.005161397 0.002917968 -0.005264697 -0.000632201 0.003068463 -0.013669692 -0.002803724 0.001381513 0.000056194 0.008577947 0.000570741 -0.002714222 0.005412427 -0.003665792 -0.001838974 -0.010984804 -0.003969769 0.004616001 -0.000466167 0.001639708 0.002732796 0.001143296 0.005514333 -0.000866928 0.001171094 0.001180645 0.002897941 0.000232859 0.004797031 0.000944207 -0.000857340 0.002849700 -0.000791928 0.003707046 -0.002395792 0.003152469 0.000158453 0.044949611 0.013143062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1858.22842102256 -1858.22866419711 -0.000243174552 -1858.22866358902 0.000000608093 -1858.22880281219 -0.000139223165 -1858.22880299733 -0.000000185141 -1858.22880273842 0.000000258907 -1858.22880312094 -0.000000382519 -1858.22880312301 -0.000000002065 -1858.22880312322 -0.000000000214 -1858.22880312328 -0.000000000058 -1858.22880312326 0.000000000019 -1858.22880312 11 1.852040524458e+03 -6.810576064973e+03 1.892012220242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712999 -100.710592 -100.708202 -18.735933 -14.028075 -10.066959 -9.981319 -9.975390 -9.975359 -9.948085 -9.937300 -9.936957 -9.923062 -9.910816 -9.191796 -9.189326 -9.186962 -7.018000 -7.015794 -7.013712 -7.003678 -7.003614 -7.001174 -7.000842 -6.998686 -6.998279 -0.926025 -0.892796 -0.840336 -0.755620 -0.754633 -0.751612 -0.748731 -0.698823 -0.657527 -0.628310 -0.578173 -0.568637 -0.521227 -0.480587 -0.470759 -0.463064 -0.442313 -0.423343 -0.411969 -0.408034 -0.398679 -0.395424 -0.388010 -0.369978 -0.364738 -0.356150 -0.341434 -0.338980 -0.298025 -0.293306 -0.290620 -0.283051 -0.279464 -0.267138 -0.263740 -0.254822 -0.250202 -0.228947 -0.207980 -0.088719 -0.079968 -0.069024 -0.038361 -0.026631 0.054956 0.072945 0.084906 0.098457 0.108054 0.112165 0.119818 0.122191 0.135041 0.142205 0.151039 0.159628 0.162289 0.173325 0.185566 0.198460 0.208932 0.221761 0.226063 0.233403 0.257506 0.271705 0.274235 0.287493 0.300195 0.307447 0.333407 0.335481 0.343209 0.348685 0.353554 0.362516 0.365232 0.378651 0.391449 0.399168 0.404679 0.412703 0.421332 0.428315 0.440397 0.457492 0.471309 0.526158 0.560934 0.563396 0.576451 0.581788 0.587653 0.600581 0.618542 0.631258 0.659271 0.678277 0.691833 0.708377 0.714643 0.729720 0.732249 0.742326 0.779489 0.807975 0.828979 0.860051 0.870556 0.888934 0.910388 0.922497 0.931262 0.942354 0.979462 0.993124 0.997537 1.011145 1.041701 1.056277 1.074739 1.112418 1.123822 1.168033 1.209284 1.227373 1.244296 1.261779 1.382206 1.403335 1.429798 1.711287 5.860755 5.868404 5.883885 5.891502 5.904724 5.912938 5.915334 5.916633 5.925259 8.600719 8.737342 8.740932 22.322239 22.425886 22.469720 22.510659 22.558422 22.603979 22.631860 22.665402 22.718987 31.521486 41.555384 217.477577 217.620359 217.627760 137.016937 137.016927 137.016885 29.117323 22.045043 15.961289 15.960195 15.955677 15.956447 15.955799 15.954248 15.954620 15.954885 15.955348 21.398143 21.398259 21.398245 20.478862 20.478531 20.478080 20.497535 20.497754 20.497679 20.498330 20.497898 20.498550 2.289267 1.910191 2.354844 2.010398 1.695879 3.117948 2.766558 1.727320 1.608772 1.842916 1.536799 1.712304 2.117059 1.099439 1.397358 1.447540 1.557136 1.606703 1.570521 1.147261 1.393576 1.745484 1.403824 1.538382 1.298612 1.276231 1.444240 1.322319 2.017609 2.302508 2.261734 1.622143 2.078491 2.475172 2.512541 2.401518 1.512473 2.209018 2.248685 1.615663 2.991899 1.523495 2.641798 2.588202 1.812161 1.289138 1.080110 1.217442 1.144815 1.579533 1.809869 1.207631 1.501682 1.439616 1.356227 0.962387 1.240821 1.517672 1.626995 1.529766 1.318503 1.545650 1.278884 1.403315 1.421413 1.683082 1.770408 1.679602 1.819353 1.725741 2.499241 1.496766 1.778626 2.077723 1.851870 1.982589 1.873304 1.901315 1.967204 2.050872 2.255586 1.912972 1.994722 2.059251 1.970829 2.176430 1.874439 2.210937 2.985073 3.335546 3.221526 1.921787 2.758761 2.945274 2.807808 2.512390 2.523088 2.711590 2.870462 2.818638 2.688414 2.586189 3.129066 3.177951 2.886150 2.764806 2.870761 3.001945 2.879517 3.085050 3.141218 3.177180 2.919460 3.323618 3.291027 2.963019 3.003923 3.348742 2.628197 2.579701 2.680066 2.832227 3.095147 2.708477 2.922380 2.770673 2.814230 2.819341 3.152611 2.928016 3.906346 5.081675 16.522978 16.525601 16.545741 16.530740 16.523983 16.562562 16.563586 16.516248 16.539151 34.765611 34.796426 34.807378 57.407833 57.409736 57.411391 57.405786 57.388103 57.400926 57.386661 57.384627 57.383917 80.070636 105.847939 561.675594 561.830682 561.837884 1.852040524458D+03 PT6821.800S Mon Mar 5 23:52:06 2018 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 Cl Cl Cl O N C C C C C C C C C H H H H H H H H H H 0.169355 0.203861 0.162462 -0.393178 -0.062657 -0.596002 0.019058 0.205582 -0.854416 -0.343271 0.152375 -0.166070 -0.311280 -0.801211 0.259764 0.244994 0.288661 0.249806 0.239391 0.245956 0.368591 0.230982 0.235165 0.252083 0.00000 -10.06696 -9.98132 -9.97539 -9.97536 -9.94809 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0.72972 0.73225 0.74233 0.77949 0.80798 0.82898 0.86005 0.87056 0.88893 0.91039 0.92250 0.93126 0.94235 0.97946 0.99312 0.99754 1.01115 1.04170 1.05628 1.07474 1.11242 1.12382 1.16803 1.20928 1.22737 1.24430 1.26178 1.38221 1.40333 1.42980 1.71129 5.86075 5.86840 5.88389 5.89150 5.90472 5.91294 5.91533 5.91663 5.92526 8.60072 8.73734 8.74093 22.32224 22.42589 22.46972 22.51066 22.55842 22.60398 22.63186 22.66540 22.71899 31.52149 41.55538 217.47758 217.62036 217.62776 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71300 -100.71059 -100.70820 -18.73593 -14.02808 -10.06696 -9.98132 -9.97539 -9.97536 -9.94809 -9.93730 -9.93696 -9.92306 -9.91082 -9.19180 -9.18933 -9.18696 -7.01800 -7.01579 -7.01371 -7.00368 -7.00361 -7.00117 -7.00084 -6.99869 -6.99828 -0.92602 -0.89280 -0.84034 -0.75562 -0.75463 -0.75161 -0.74873 -0.69882 -0.65753 -0.62831 -0.57817 -0.56864 -0.52123 -0.48059 -0.47076 -0.46306 -0.44231 -0.42334 -0.41197 -0.40803 -0.39868 -0.39542 -0.38801 -0.36998 -0.36474 -0.35615 -0.34143 -0.33898 -0.29802 -0.29331 -0.29062 -0.28305 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-0.09903 0.03015 -0.00526 -0.00269 -0.00155 -0.00832 -0.00021 -0.00399 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74387 1.22397 0.97481 1.01108 1.09341 0.91033 1.80247 1.80173 1.78250 0.22716 0.22736 0.22936 0.92162 0.91101 0.66073 0.94449 0.91325 0.53545 0.74387 1.22397 0.97495 1.01071 1.09693 0.90534 1.79856 1.79352 1.79456 0.22755 0.22811 0.22802 0.87148 0.80547 0.81871 0.85739 0.73372 0.76542 0.74386 1.22398 0.97472 1.01136 1.09024 0.91140 1.79972 1.78476 1.80229 0.22768 0.22927 0.22747 0.88325 0.68844 0.91643 0.91099 0.58340 0.93865 1.13233 0.85945 0.94277 0.91626 1.09104 1.02470 1.32795 0.29171 0.32895 0.51443 1.15962 0.83047 0.86502 0.78779 1.00175 1.08102 0.88399 0.10907 0.19471 0.30210 1.17421 0.81410 0.72142 0.67997 0.85667 0.92512 0.91332 0.07240 0.22378 0.16615 1.17447 0.81412 0.74105 0.50473 0.81283 0.78163 0.93972 -0.06451 0.02971 0.17706 1.17446 0.81398 0.77005 0.35995 0.91194 0.87648 0.75247 -0.06880 -0.10077 0.18395 1.17496 0.81352 0.72074 0.99948 0.88140 0.72594 0.74269 0.16805 0.19529 0.20306 1.17436 0.81408 0.75257 0.54466 0.91435 0.93349 0.77655 0.05416 0.16713 0.23495 1.17447 0.81404 0.77399 0.34993 0.85759 0.93625 0.74417 0.01418 -0.03052 0.17764 1.17445 0.81412 0.76274 0.50115 0.92180 0.94041 0.72961 0.01241 0.07950 0.21497 1.17438 0.81411 0.75411 0.53188 0.93718 0.90681 0.77678 0.19471 0.00994 0.24492 1.17418 0.81430 0.72486 0.72581 0.92738 0.87762 0.93455 0.21258 0.15436 0.22735 0.50199 0.24120 0.50916 0.25272 0.50849 0.25578 0.51342 0.23774 0.51421 0.24062 0.51393 0.24179 0.44443 0.16505 0.51052 0.26091 0.50444 0.24431 0.50472 0.24483 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 Cl Cl Cl O N C C C C C C C C C H H H H H H H H H H 0.085397 0.121725 0.052094 -0.429607 -0.215539 -0.547150 0.089178 0.326297 -0.625142 -0.366293 0.188256 -0.151154 -0.344823 -0.772988 0.256814 0.238114 0.235728 0.248844 0.245175 0.244284 0.390525 0.228574 0.251243 0.250448 0.00000 2.58366219e+00 1.24996920e+00 1.01769722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5670 3.1771 0.2587 7.2998 -101.5490 -101.1113 -104.4256 -3.5487 1.0947 -1.1059 0.8130 1.2507 -2.0637 -3.5487 1.0947 -1.1059 323.1841 68.5065 25.1256 100.0234 18.6212 21.5414 66.9599 10.3084 8.7956 0.0043 -5073.2282 -1070.5325 -488.1567 -170.9888 -72.7641 -191.7651 26.7247 -92.2551 36.2793 -991.7893 -963.9367 -272.2545 3.5863 -37.7839 -66.4523 0 -1858.2288031 4.746E-9 5.265E-5 0.6044116,0.929864,-1.5342756,-2.638403,0.8138708,-0.8222352 C01 [X(C9H10Cl3N1O1)] 2.5836622 1.2499692 0.1017697 @ 0.000024708 0.000028804 0.000116033 -0.000057094 -0.000090566 0.000094513 0.000025664 -0.000031793 0.000013468 0.000095316 -0.000012062 -0.000052393 -0.000025599 -0.000094825 -0.000022209 0.000095848 0.000014535 -0.000029426 -0.000069729 -0.000038495 0.000100330 -0.000085240 0.000107130 0.000023545 0.000098109 0.000131096 -0.000225839 -0.000007285 -0.000034597 -0.000009750 0.000018625 0.000003748 0.000006956 0.000011123 -0.000024573 0.000003379 0.000014304 0.000019427 0.000001542 -0.000044517 0.000005532 0.000025555 -0.000020705 -0.000007153 0.000000622 -0.000006255 0.000009641 -0.000006775 -0.000007785 0.000012111 -0.000022611 0.000008187 0.000011106 0.000005375 -0.000001875 0.000002928 0.000001539 0.000001268 -0.000002189 -0.000006430 -0.000071633 0.000007583 0.000036738 0.000005863 0.000013419 -0.000035023 -0.000010005 -0.000013229 -0.000021340 0.000008705 -0.000017579 0.000002200 244.4613999999999 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000264799 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.4613999999999 0 1 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25894.inp" -scrdir="/scratch/" chk=000264799-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 000264799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000344 0.000079 0.057125 0.016329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.2945256410 184 412 184 65 65 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 24 24 24 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 0 244.4613999999999 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021485 0.000000 3.039956 3.021006 0.000000 3.175722 3.034561 4.090312 0.000000 5.024549 5.459863 5.455338 2.619416 0.000000 3.254426 4.227428 3.236377 2.478141 2.459222 0.000000 2.837239 2.795770 2.804004 1.443844 2.888321 1.557665 0.000000 4.644175 5.341133 4.602216 2.974185 1.372504 1.521649 2.550023 0.000000 1.861127 1.851500 1.887179 2.415979 4.376317 2.586689 1.548836 3.934487 0.000000 5.794216 6.538944 5.323972 4.368993 2.428009 2.575223 3.778715 1.414609 5.065691 0.000000 6.372444 6.698754 6.740756 3.833210 1.368178 3.739064 4.206917 2.380262 5.720955 2.800850 0.000000 7.033409 7.644673 6.675844 5.221930 2.806190 3.851720 4.899445 2.432991 6.304477 1.411964 2.441499 0.000000 7.284287 7.717969 7.296075 5.008753 2.420508 4.308663 5.075804 2.789285 6.584539 2.439835 1.417411 1.412260 0.000000 7.069912 7.172398 7.765908 4.265926 2.453367 4.901657 5.042726 3.735318 6.495668 4.310880 1.511567 3.849050 2.569295 0.000000 2.765842 4.511059 3.640120 2.710907 2.855411 1.107945 2.164915 2.153250 2.803619 3.172429 4.116947 4.375092 4.757663 5.168121 0.000000 3.586535 4.549613 2.761460 3.428464 3.368915 1.102684 2.203858 2.162858 2.826183 2.679493 4.531253 4.080793 4.838308 5.815497 1.787067 0.000000 3.780798 2.921343 2.869534 2.119223 3.185451 2.190975 1.115236 2.825026 2.128954 3.835972 4.338340 4.873906 5.085480 5.191160 3.086613 2.528544 0.000000 5.890849 6.762306 5.056444 4.979284 3.412254 2.800776 4.115582 2.178704 5.176758 1.094106 3.894531 2.188670 3.440694 5.403787 3.383519 2.459679 4.136593 0.000000 7.951115 8.596933 7.392503 6.285875 3.901287 4.749032 5.865451 3.431368 7.216532 2.179731 3.438205 1.095101 2.179652 4.743875 5.264891 4.797504 5.775040 2.530253 0.000000 8.339247 8.708159 8.371048 5.962435 3.404385 5.401393 6.123168 3.882866 7.645611 3.438795 2.178800 2.186054 1.093901 2.794063 5.823044 5.920742 6.088941 4.358909 2.525701 0.000000 3.913018 4.043317 4.770538 1.032012 1.680915 2.435292 1.977361 2.383680 3.268536 3.758827 2.831198 4.423810 4.063763 3.280192 2.690013 3.490173 2.521501 4.536031 5.511796 4.986602 0.000000 8.144665 8.235312 8.750663 5.357301 3.385317 5.840809 6.074990 4.548657 7.555302 4.858312 2.173328 4.090597 2.685125 1.101984 6.125261 6.687565 6.152120 5.941201 4.800134 2.453145 4.369784 0.000000 7.036020 6.691719 7.611272 3.993229 2.759208 5.060720 4.869622 4.060131 6.281967 4.787957 2.162187 4.473795 3.290166 1.105126 5.444660 5.984011 4.879511 5.852313 5.395393 3.558790 3.137861 1.792003 0.000000 6.811438 7.196179 7.940065 4.220809 2.749217 5.040675 5.180397 4.059416 6.514646 4.798328 2.162401 4.486609 3.298998 1.104723 5.076611 6.042610 5.539386 5.866656 5.412255 3.568505 3.269522 1.793055 1.775011 0.000000 C9H10Cl3NO 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 0 244.4613999999999 AuxInfo=1/0/N:14,12,13,10,6,11,8,7,9,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,13.2/rA:24ClClClON2CCC3CC3C3C3C3CHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s1s2s3s7;s8;s5;s10;s11s12;s11;s6;s6;s7;s10;s12;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8915900 0.2408616 0.2172971 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= 6786 NPrTT= 32706 LenC2= 5918 LenP2D= 18747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.10D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1857.99425537583 -1856.72334752802 1.270907847813 -1857.95143968761 -1.228092159599 -1858.18314995343 -0.231710265820 -1858.19785350947 -0.014703556032 -1858.22732127635 -0.029467766888 -1858.22828424949 -0.000962973132 -1858.22872492516 -0.000440675669 -1858.22876065489 -0.000035729739 -1858.22877385391 -0.000013199016 -1858.22877598686 -0.000002132947 -1858.22882727216 -0.000051285302 -1858.22882743225 -0.000000160087 -1858.22882727486 0.000000157387 -1858.22882757889 -0.000000304032 -1858.22882758723 -0.000000008336 -1858.22882758730 -0.000000000070 -1858.22882758732 -0.000000000022 -1858.22882758735 -0.000000000030 -1858.22882759 19 1.852040344975e+03 -6.810575508124e+03 1.892011809920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.03D-14 1.33D-09 XBig12= 2.64D+02 7.20D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.03D-14 1.33D-09 XBig12= 6.69D+01 1.68D+00. 72 vectors produced by pass 2 Test12= 1.03D-14 1.33D-09 XBig12= 4.36D-01 6.66D-02. 72 vectors produced by pass 3 Test12= 1.03D-14 1.33D-09 XBig12= 3.13D-04 2.44D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.33D-09 XBig12= 7.33D-08 2.55D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.33D-09 XBig12= 7.88D-12 4.02D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.33D-09 XBig12= 1.69D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.934 -0.409 144.996 2.744 -1.103 94.151 262.162 -0.858 293.079 9.038 -6.521 171.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057S Mon Mar 5 23:56:39 2018 -100.71299 -100.71060 -100.70822 -18.73592 -14.02808 -10.06696 -9.98132 -9.97540 -9.97536 -9.94809 -9.93730 -9.93696 -9.92306 -9.91082 -9.19179 -9.18934 -9.18698 -7.01800 -7.01580 -7.01373 -7.00367 -7.00361 -7.00119 -7.00085 -6.99870 -6.99829 -0.92602 -0.89280 -0.84034 -0.75562 -0.75464 -0.75162 -0.74874 -0.69882 -0.65753 -0.62831 -0.57818 -0.56864 -0.52123 -0.48059 -0.47076 -0.46306 -0.44232 -0.42335 -0.41197 -0.40804 -0.39868 -0.39543 -0.38801 -0.36998 -0.36474 -0.35615 -0.34144 -0.33898 -0.29802 -0.29331 -0.29062 -0.28305 -0.27947 -0.26715 -0.26374 -0.25483 -0.25021 -0.22895 -0.20797 -0.08873 -0.07997 -0.06903 -0.03836 -0.02663 0.05495 0.07294 0.08489 0.09845 0.10805 0.11217 0.11981 0.12219 0.13504 0.14220 0.15104 0.15960 0.16229 0.17332 0.18555 0.19845 0.20894 0.22175 0.22606 0.23337 0.25749 0.27168 0.27423 0.28747 0.30017 0.30744 0.33341 0.33548 0.34323 0.34867 0.35350 0.36252 0.36523 0.37867 0.39144 0.39915 0.40469 0.41268 0.42135 0.42833 0.44042 0.45747 0.47131 0.52615 0.56092 0.56339 0.57644 0.58181 0.58765 0.60057 0.61855 0.63125 0.65926 0.67826 0.69184 0.70834 0.71464 0.72971 0.73225 0.74230 0.77945 0.80797 0.82897 0.86004 0.87054 0.88894 0.91039 0.92249 0.93127 0.94233 0.97949 0.99313 0.99754 1.01116 1.04169 1.05627 1.07472 1.11242 1.12381 1.16804 1.20930 1.22737 1.24429 1.26177 1.38223 1.40334 1.42978 1.71129 5.86074 5.86841 5.88387 5.89147 5.90469 5.91294 5.91534 5.91661 5.92526 8.60072 8.73733 8.74093 22.32223 22.42588 22.46972 22.51066 22.55842 22.60397 22.63186 22.66540 22.71898 31.52148 41.55540 217.47757 217.62035 217.62775 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 Cl Cl Cl O N C C C C C C C C C H H H H H H H H H H 0.085346 0.121783 0.052053 -0.429645 -0.215501 -0.547078 0.089232 0.326064 -0.625109 -0.366200 0.188167 -0.151115 -0.344772 -0.772982 0.256800 0.238101 0.235740 0.248889 0.245160 0.244279 0.390515 0.228578 0.251243 0.250452 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 Cl Cl Cl O N C C C C C C C C C 0.085346 0.121783 0.052053 -0.039130 -0.215501 -0.052176 0.324972 0.326064 -0.625109 -0.117311 0.188167 0.094045 -0.100493 -0.042710 0.00000 -2.67658447e+00 1.02878754e+00 -1.58531868e-01 1.68934071e+02 -4.09200431e-01 1.44996271e+02 2.74386925e+00 -1.10337175e+00 9.41506271e+01 -2.6292 -2.1838 0.0013 0.0016 0.0022 6.8383 25.8607 42.2058 53.4999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8354 42.1426 53.4817 80.0084 92.5945 143.5121 177.1224 192.0602 197.9562 230.5279 245.7090 274.5628 318.8183 332.7015 362.8923 398.2918 430.0494 486.9254 535.5854 548.2251 560.4564 633.8619 701.2694 721.9480 739.4699 765.0970 791.2276 850.6922 866.4887 905.7951 926.3975 979.6818 997.4296 1009.5966 1022.9903 1047.9636 1054.1842 1059.2356 1094.1815 1176.0051 1181.7630 1227.5698 1261.9424 1290.2520 1300.2758 1313.1410 1340.4251 1393.2663 1404.9952 1442.3237 1444.1374 1458.8609 1475.9886 1513.5402 1575.2132 1592.6054 2829.9622 2931.2100 2992.6977 2998.3505 3076.2580 3081.1580 3107.2593 3141.6778 3159.6893 3172.5565 5.2328 2.6935 1.3516 5.7732 6.5477 8.6843 10.1266 5.6148 4.1528 4.4215 12.5236 6.1786 5.3390 11.0193 11.6552 3.6030 3.2225 2.5210 5.9365 5.4527 4.0714 4.6461 7.5686 9.6882 2.5189 4.1741 1.5197 1.3030 2.0712 1.3806 2.5768 5.7913 1.3806 2.6367 2.7075 1.6131 3.7496 3.6845 1.6080 1.1222 1.3232 1.4800 1.8763 2.6553 1.1622 2.2091 1.8135 1.6283 1.6792 1.4896 1.3748 1.0449 1.1948 1.3503 6.2050 5.4901 1.0699 1.0822 1.0372 1.0628 1.0973 1.0974 1.0999 1.0876 1.0931 1.1002 0.0021 0.0028 0.0023 0.0218 0.0331 0.1054 0.1872 0.1220 0.0959 0.1384 0.4455 0.2744 0.3197 0.7186 0.9043 0.3368 0.3511 0.3522 1.0033 0.9656 0.7535 1.0998 2.1930 2.9751 0.8115 1.4396 0.5605 0.5556 0.9162 0.6674 1.3029 3.2749 0.8092 1.5834 1.6694 1.0438 2.4551 2.4357 1.1343 0.9144 1.0887 1.3140 1.7605 2.6044 1.1577 2.2443 1.9198 1.8623 1.9530 1.8257 1.6893 1.3102 1.5336 1.8225 9.0713 8.2045 5.0485 5.4782 5.4732 5.6294 6.1184 6.1383 6.2570 6.3247 6.4301 6.5246 0.0956 0.1963 1.1619 2.2798 0.7333 0.5538 1.3776 1.2919 1.7342 3.7965 0.5810 0.4113 16.5413 0.9478 2.3136 6.8498 1.7756 11.7528 18.6244 20.8063 18.0212 24.0978 55.1072 161.0512 7.8517 108.9746 29.5818 44.9225 38.8504 1.8988 2.6890 3.1204 0.1998 3.0240 11.4829 15.7768 16.6429 32.4145 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