Gaussian 09 GINC-KIMIK2063 CBGUSER 000255508 EM64L-G09RevD.01 13-Feb-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 235.02249999999987 0 1 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4816.inp" -scrdir="/scratch/" chk=000255508.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 000255508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 (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 3 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 13 15 7 9 9 6 7 16 17 8 9 18 19 10 20 11 12 13 21 14 22 15 15 23 1.7149 1.7127 1.4612 1.3938 1.2014 1.5051 1.5378 1.1071 1.1077 1.3377 1.496 1.1019 1.1016 1.4704 1.1009 1.4083 1.4044 1.3942 1.0909 1.3976 1.0941 1.4014 1.3966 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 16 5 5 8 3 3 3 5 5 18 6 6 10 3 3 4 8 8 11 10 10 13 10 10 14 1 1 11 12 12 15 2 2 13 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 10 20 20 4 6 6 11 12 12 13 21 21 14 22 22 11 15 15 15 23 23 13 14 14 111.0786 105.0346 111.5954 111.1935 111.4466 111.5164 106.1705 124.509 107.3882 128.0897 107.0023 105.3043 105.0567 113.8786 114.0442 110.6898 127.7126 118.78 113.4974 117.9626 109.3138 132.7127 117.9127 122.368 119.7004 119.4661 120.6812 119.8496 120.5577 120.1339 119.2973 119.5558 119.8801 120.5639 119.5108 120.2788 120.208 119.9529 119.8477 120.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 9 7 7 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 6 6 20 20 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 1 1 11 11 12 12 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 4 6 8 9 8 9 8 9 3 18 19 3 18 19 3 18 19 10 20 10 20 3 4 3 4 11 12 11 12 13 21 13 21 14 22 14 22 1 15 1 15 15 23 15 23 2 14 2 14 2 13 2 13 1.8327 -119.67 123.3978 -178.0259 0.9246 -174.4904 4.2806 -53.5935 125.1775 64.7484 -116.4806 -3.7619 112.1641 -119.4759 -124.7566 -8.8306 119.5294 116.7864 -127.2877 1.0723 178.0508 -0.7172 -0.459 -179.2269 -3.3659 175.3725 175.3473 -5.9143 -138.6532 42.9343 40.1693 -138.2432 -178.8444 1.7911 -0.3881 -179.7526 178.4847 -2.7359 0.0997 178.8792 -179.6845 0.48 -0.3147 179.8498 0.1007 179.5354 -178.6889 0.7458 -0.1264 179.8836 179.7086 -0.2814 179.9981 -0.0119 0.5629 -179.447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5707 LenP2D= 18841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.90D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00610 0.00872 0.01553 0.01716 0.01983 0.02072 0.02080 0.02088 0.02106 0.02115 0.02121 0.02138 0.02174 0.03175 0.03569 0.04450 0.05065 0.05475 0.05985 0.08114 0.09130 0.11298 0.11749 0.15768 0.15967 0.16000 0.16095 0.21554 0.22390 0.23088 0.23435 0.23800 0.24562 0.24651 0.24999 0.25127 0.25829 0.26040 0.28436 0.31165 0.31288 0.32829 0.32920 0.33500 0.33526 0.33619 0.34196 0.34304 0.34578 0.34714 0.34985 0.35418 0.41250 0.41905 0.44157 0.44975 0.45864 0.46014 0.48426 0.55835 0.97412 1.00887 RFO step: Lambda=-7.46062845D-09. 1 2 0.00012595 0.00000001 0.00000081 0.00000081 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42418 3.41379 2.82070 2.68112 2.36040 2.88401 2.92225 2.08403 2.09192 2.59837 2.82686 2.08695 2.07895 2.77897 2.08277 2.69934 2.69855 2.65297 2.06997 2.65843 2.06563 2.66800 2.66840 2.06731 1.91935 1.80413 1.97371 1.92206 1.95703 1.92480 1.88198 2.13826 1.87324 2.27168 1.83702 1.87600 1.86637 1.96366 1.99441 1.91818 2.34741 1.97818 1.95755 2.09147 1.89522 2.29635 2.02163 2.20114 2.06041 2.11596 2.09619 2.07104 2.10070 2.08882 2.09364 2.07080 2.11789 2.09449 2.10752 2.09770 2.07797 2.11843 2.07748 2.08727 0.33261 -1.76404 2.46014 3.04438 -0.11334 -2.79889 0.34708 -0.67868 2.46729 1.42808 -1.70913 -0.40663 1.63110 -2.44886 -2.53805 -0.50032 1.70291 1.64766 -2.59779 -0.39457 -3.13058 0.02202 0.00555 -3.12504 -0.15689 2.96601 2.98953 -0.17075 -3.07404 0.07232 0.05665 -3.08019 3.13962 0.00091 -0.00633 3.13814 3.14126 0.00673 0.00452 -3.13001 -3.13887 0.00319 -0.00012 -3.14125 0.00037 -3.13914 3.13489 -0.00463 0.00002 -3.13925 3.14113 0.00187 3.14022 -0.00365 -0.00342 3.13590 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00006 -0.00003 -0.00004 -0.00003 0.00005 -0.00003 0.00004 -0.00004 0.00004 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 0.00008 0.00000 -0.00002 -0.00009 -0.00001 -0.00002 0.00008 0.00007 -0.00015 -0.00016 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00007 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00006 0.00002 0.00001 0.00005 0.00000 -0.00001 0.00003 0.00007 0.00006 0.00010 0.00001 0.00012 0.00006 0.00016 0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00013 -0.00007 -0.00023 0.00001 -0.00001 0.00015 0.00014 0.00004 0.00009 -0.00012 -0.00007 -0.00002 -0.00008 -0.00001 -0.00007 0.00002 -0.00003 -0.00002 -0.00008 0.00004 -0.00009 0.00010 -0.00002 -0.00007 0.00005 -0.00002 0.00011 -0.00001 -0.00003 0.00003 -0.00007 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00006 0.00003 0.00004 -0.00005 -0.00005 -0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00002 -0.00005 -0.00005 -0.00001 -0.00007 -0.00007 -0.00003 0.00000 0.00000 0.00004 0.00009 0.00012 0.00004 0.00007 0.00002 0.00001 0.00007 0.00006 -0.00012 -0.00028 -0.00015 -0.00032 0.00001 -0.00001 0.00016 0.00013 0.00005 0.00013 -0.00012 -0.00003 -0.00004 -0.00009 -0.00002 -0.00007 0.00001 -0.00003 -0.00008 -0.00012 0.00004 -0.00007 0.00009 -0.00002 -0.00005 0.00006 -0.00001 0.00010 3.42417 3.41375 2.82074 2.68105 2.36043 2.88400 2.92221 2.08404 2.09192 2.59834 2.82692 2.08695 2.07895 2.77901 2.08276 2.69931 2.69853 2.65297 2.06997 2.65843 2.06562 2.66801 2.66840 2.06732 1.91937 1.80415 1.97371 1.92208 1.95703 1.92481 1.88191 2.13830 1.87321 2.27167 1.83698 1.87600 1.86635 1.96371 1.99442 1.91818 2.34738 1.97823 1.95753 2.09148 1.89522 2.29634 2.02163 2.20113 2.06041 2.11597 2.09620 2.07101 2.10069 2.08886 2.09361 2.07081 2.11789 2.09448 2.10754 2.09770 2.07794 2.11844 2.07750 2.08725 0.33268 -1.76401 2.46018 3.04433 -0.11339 -2.79891 0.34710 -0.67868 2.46734 1.42802 -1.70915 -0.40669 1.63105 -2.44886 -2.53812 -0.50039 1.70288 1.64766 -2.59780 -0.39452 -3.13049 0.02214 0.00559 -3.12497 -0.15687 2.96603 2.98960 -0.17069 -3.07416 0.07203 0.05649 -3.08050 3.13963 0.00090 -0.00617 3.13828 3.14131 0.00686 0.00441 -3.13004 -3.13891 0.00310 -0.00013 -3.14131 0.00038 -3.13918 3.13481 -0.00475 0.00006 -3.13932 3.14123 0.00185 3.14017 -0.00359 -0.00343 3.13600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.000443 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.435149e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 13 15 7 9 9 6 7 16 17 8 9 18 19 10 20 11 12 13 21 14 22 15 15 23 1.812 1.8065 1.4927 1.4188 1.2491 1.5262 1.5464 1.1028 1.107 1.375 1.4959 1.1044 1.1001 1.4706 1.1022 1.4284 1.428 1.4039 1.0954 1.4068 1.0931 1.4118 1.4121 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 6 7 7 16 5 5 8 3 3 3 5 5 18 6 6 10 3 3 4 8 8 11 10 10 13 10 10 14 1 1 11 12 12 15 2 2 13 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 7 16 17 16 17 17 8 9 9 5 18 19 18 19 19 10 20 20 4 6 6 11 12 12 13 21 21 14 22 22 11 15 15 15 23 23 13 14 14 109.9705 103.3688 113.085 110.1258 112.1293 110.2828 107.8293 122.5131 107.3288 130.1575 105.2533 107.4872 106.9349 112.5092 114.2713 109.9038 134.4968 113.3416 112.1592 119.8323 108.5881 131.5714 115.831 126.1159 118.0526 121.2356 120.1026 118.6616 120.3615 119.6804 119.9569 118.6483 121.3463 120.0054 120.7521 120.1892 119.0586 121.3773 119.0307 119.5918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 7 7 7 7 16 16 17 17 6 6 6 16 16 16 17 17 17 5 5 9 9 5 5 8 8 6 6 20 20 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 1 1 11 11 12 12 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 4 6 8 9 8 9 8 9 3 18 19 3 18 19 3 18 19 10 20 10 20 3 4 3 4 11 12 11 12 13 21 13 21 14 22 14 22 1 15 1 15 15 23 15 23 2 14 2 14 2 13 2 19.0573 -101.0719 140.9556 174.4299 -6.4937 -160.3649 19.886 -38.8856 141.3653 81.8231 -97.926 -23.2984 93.4551 -140.3092 -145.4195 -28.666 97.5697 94.4039 -148.8426 -22.6069 -179.3688 1.2617 0.3178 -179.0517 -8.9891 169.94 171.2877 -9.7832 -176.1293 4.1435 3.2456 -176.4816 179.8869 0.0521 -0.3628 179.8024 179.981 0.3856 0.2592 -179.3362 -179.8439 0.1828 -0.0068 -179.9801 0.0214 -179.8598 179.6157 -0.2655 0.001 -179.8656 179.9737 0.107 179.9213 -0.2088 -0.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.02249999999987 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110866 0.000000 8.202606 8.340112 0.000000 6.682546 6.295650 2.226278 0.000000 7.545634 8.379745 2.411208 3.604335 0.000000 6.316180 6.909779 2.358010 2.473797 1.505082 0.000000 8.613070 9.158879 1.461167 3.469870 1.537802 2.414722 0.000000 5.153128 5.981704 3.652466 3.142377 2.517169 1.337737 3.710202 0.000000 6.897864 6.971381 1.393822 1.201359 2.418512 1.496040 2.354289 2.548896 0.000000 3.998524 4.512302 4.498111 3.205431 3.914320 2.521481 4.914768 1.470358 3.160101 0.000000 2.691359 4.000006 5.677495 4.398564 4.904569 3.651834 6.002719 2.466529 4.382448 1.408254 0.000000 4.504844 3.991035 4.615778 2.832883 4.622788 3.151784 5.347282 2.519026 3.236662 1.404449 2.432188 0.000000 1.714913 2.700734 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97447 1.00964 1.09025 0.91854 1.79438 1.79275 1.80182 0.22740 0.22774 0.22739 0.82383 0.80101 0.91188 0.74313 0.72158 0.93512 0.74382 1.22404 0.97448 1.00966 1.09093 0.91692 1.78476 1.80332 1.80083 0.22814 0.22685 0.22744 0.70196 0.93576 0.89960 0.54736 0.92710 0.91276 1.13241 0.85923 0.95773 0.87787 1.01445 1.23810 1.16909 0.16820 0.43192 0.36280 1.13244 0.85920 0.97442 0.83822 1.21224 1.03683 1.16460 0.32849 0.33008 0.30830 1.17419 0.81421 0.72230 0.66406 0.85944 0.93800 0.90753 0.08070 0.24591 0.15115 1.17433 0.81401 0.75262 0.39844 0.92690 0.81912 0.86700 -0.10097 0.17734 -0.00155 1.17438 0.81418 0.74876 0.61141 0.87017 0.94108 0.78905 0.08543 0.19533 0.08233 1.17436 0.81390 0.75178 0.57726 0.92912 0.78429 0.90719 0.00912 0.22854 0.17965 1.17453 0.81381 0.80388 0.21836 0.80791 0.79101 0.89619 0.06631 0.14543 0.15001 1.17432 0.81393 0.75715 0.39765 0.90323 0.89811 0.82342 -0.11708 -0.20046 0.10188 1.17433 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AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295059 0.000000 8.791160 8.908663 0.000000 7.478114 6.950005 2.310046 0.000000 7.643311 8.632309 2.415336 3.660770 0.000000 6.574270 7.206632 2.367231 2.505519 1.526154 0.000000 8.887825 9.525288 1.492653 3.559538 1.546386 2.410770 0.000000 5.214585 6.123399 3.707177 3.218011 2.544717 1.375000 3.711166 0.000000 7.489842 7.502929 1.418788 1.249070 2.434521 1.495912 2.384860 2.604093 0.000000 4.121280 4.656845 4.701191 3.466570 3.982858 2.624415 5.006604 1.470569 3.371702 0.000000 2.773705 4.115431 6.030468 4.892561 4.949526 3.804511 6.146080 2.456322 4.754120 1.428427 0.000000 4.640316 4.101704 4.815912 2.972153 4.794063 3.281418 5.509272 2.584055 3.404069 1.428011 2.449119 0.000000 1.811998 2.812948 7.156364 5.698386 6.300888 5.058453 7.424427 3.767609 5.806731 2.468015 1.403890 2.828637 0.000000 4.125050 2.780848 6.169994 4.170080 6.178467 4.676321 6.907567 3.847578 4.766223 2.459482 2.811229 1.406779 2.440525 0.000000 2.817499 1.806498 7.221237 5.407456 6.828975 5.417936 7.758466 4.316946 5.817016 2.850652 2.438566 2.450383 1.411844 1.412057 0.000000 7.508753 8.852556 3.329212 4.537128 1.102820 2.205723 2.211866 2.796338 3.333412 4.240698 4.961152 5.258132 6.349145 6.581873 7.054615 0.000000 7.934276 9.005353 2.962626 4.148182 1.106997 2.171913 2.191709 3.013939 3.010603 4.410573 5.303694 5.240149 6.650722 6.598752 7.214136 1.785844 0.000000 9.121539 9.800130 2.106733 4.052789 2.217773 2.969847 1.104367 4.133719 2.959553 5.373917 6.448475 5.886850 7.705626 7.243427 8.057364 2.437587 3.077074 0.000000 9.812766 10.482485 2.096413 4.313392 2.236113 3.321381 1.100131 4.618133 3.216357 5.945697 7.072381 6.440040 8.369395 7.843731 8.713048 2.854278 2.415962 1.804758 0.000000 5.061675 6.556525 4.406228 4.274158 2.646430 2.075151 4.052244 1.102152 3.514691 2.144755 2.523459 3.487857 3.927086 4.600862 4.784191 2.518701 2.986120 4.421539 4.876675 0.000000 2.867833 4.968377 6.342789 5.562488 4.863319 4.004021 6.199830 2.645425 5.198690 2.193122 1.095381 3.448765 2.155441 3.906466 3.422542 4.668521 5.158619 6.471855 7.078879 2.230039 0.000000 5.733375 4.950721 4.087813 2.001217 4.569679 3.062193 5.015010 2.846049 2.713345 2.186295 3.443868 1.093086 3.921681 2.170160 3.438254 5.208890 5.032469 5.430705 5.899676 3.904602 4.360661 0.000000 4.983277 2.888116 6.571397 4.386185 6.921800 5.397298 7.486112 4.749890 5.212558 3.452246 3.905125 2.173381 3.426720 1.093976 2.165935 7.417073 7.345350 7.821414 8.395481 5.591408 5.000279 2.502728 0.000000 1.1816240 0.1949951 0.1682019 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5638 LenP2D= 18516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.34D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1493.30449414144 -1493.23438607478 0.070108066657 -1493.47515878901 -0.240772714224 -1493.42799099081 0.047167798200 -1493.58084609464 -0.152855103830 -1493.59297384478 -0.012127750139 -1493.59443877807 -0.001464933292 -1493.59470597678 -0.000267198710 -1493.59471978645 -0.000013809671 -1493.59472138634 -0.000001599895 -1493.59484251490 -0.000121128556 -1493.59484261353 -0.000000098625 -1493.59484250846 0.000000105061 -1493.59484290290 -0.000000394432 -1493.59484291277 -0.000000009878 -1493.59484291323 -0.000000000456 -1493.59484291332 -0.000000000085 -1493.59484291333 -0.000000000014 -1493.59484291334 -0.000000000009 -1493.59484291 19 1.489282330294e+03 -5.751660114456e+03 1.655207928332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51376168e+00 4.23876250e-01 -1.66506852e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030361802 0.036688817 -0.011013819 0.045149615 -0.009802305 0.014772943 -0.008598772 -0.001253312 0.005232779 0.054106229 -0.024970735 0.043754040 -0.006111677 0.006274804 -0.015149263 -0.024844686 -0.007312244 0.010257422 -0.013364020 0.000666651 0.003175579 0.024309618 0.005712559 -0.011369169 -0.029362253 0.017895108 -0.030511511 -0.008042675 0.002752239 -0.004620292 -0.001715432 -0.001177978 -0.003207042 -0.003871551 -0.012532367 0.005590991 -0.021023710 -0.016927609 0.004090943 -0.004061360 -0.007008703 0.002179529 -0.026122326 0.001697612 -0.006227769 -0.000178162 -0.001241262 0.000834149 -0.000419031 -0.000085487 0.001659503 -0.003491921 0.000951379 -0.004548030 -0.003272600 0.003517234 -0.003416514 -0.003429898 0.003272872 0.001509647 -0.000214853 0.002024105 -0.001529647 0.002937721 0.001473180 -0.001697304 0.001259944 -0.000614560 0.000232836 0.054106229 0.015426179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1493.61780302743 -1493.61781210036 -0.000009072929 -1493.61781206044 0.000000039920 -1493.61781211800 -0.000000057564 -1493.61781213188 -0.000000013881 -1493.61781213315 -0.000000001267 -1493.61781213340 -0.000000000250 -1493.61781213337 0.000000000029 -1493.61781213 8 1.488299046845e+03 -5.685754277929e+03 1.622702533458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720179 -100.719272 -18.812374 -18.769129 -10.039106 -9.991178 -9.990208 -9.976249 -9.952069 -9.950258 -9.949505 -9.942250 -9.938041 -9.936467 -9.924333 -9.199085 -9.198184 -7.025148 -7.024326 -7.011198 -7.010338 -7.010110 -7.009553 -1.013229 -0.946974 -0.844495 -0.792064 -0.787842 -0.763678 -0.716299 -0.693696 -0.679410 -0.629698 -0.583206 -0.574207 -0.556973 -0.499143 -0.483217 -0.466063 -0.461163 -0.439943 -0.427319 -0.417179 -0.406598 -0.390738 -0.385737 -0.381562 -0.379341 -0.372839 -0.364808 -0.346172 -0.334749 -0.321935 -0.310776 -0.309317 -0.291848 -0.273275 -0.270761 -0.260079 -0.242959 -0.235014 -0.222631 -0.118967 -0.065213 -0.053273 -0.047280 0.006709 0.015508 0.027129 0.065101 0.072140 0.079755 0.094705 0.116260 0.125744 0.137116 0.140048 0.152116 0.167369 0.172725 0.175920 0.191335 0.204497 0.214611 0.221092 0.230578 0.239860 0.251208 0.254772 0.261421 0.267577 0.287490 0.293666 0.302906 0.306017 0.320161 0.328010 0.331167 0.344962 0.348322 0.351299 0.356611 0.367775 0.376256 0.379947 0.389039 0.391024 0.396286 0.408607 0.434028 0.445805 0.457519 0.476735 0.483710 0.502086 0.510617 0.515165 0.543424 0.569327 0.575663 0.595849 0.617854 0.636611 0.656984 0.659867 0.675098 0.707738 0.708901 0.735078 0.751998 0.755988 0.799900 0.818987 0.827265 0.839568 0.873902 0.888416 0.903664 0.918699 0.939837 0.944393 0.958616 0.977616 1.010872 1.037480 1.053709 1.069275 1.091687 1.107274 1.114831 1.151090 1.172138 1.270647 1.307716 1.330966 1.387430 1.433475 1.661959 1.779427 5.842724 5.845021 5.878969 5.885976 5.907694 5.944371 8.738687 8.893605 22.240081 22.420990 22.490137 22.510904 22.538283 22.559088 22.608213 22.631851 22.684850 22.743919 22.761321 41.488695 41.557629 217.634160 217.806543 137.016860 137.016864 29.115964 29.116652 15.956227 15.955726 15.955378 15.958720 15.954661 15.955041 15.954121 15.953540 15.956050 15.954348 15.953478 21.398266 21.398257 20.478807 20.478740 20.497631 20.498281 20.497841 20.498111 2.458230 2.724693 1.932828 2.364782 2.286036 1.809200 1.822891 1.904335 1.958693 1.814845 1.467577 1.573419 1.757308 1.731163 1.471619 1.222890 1.308019 1.739920 1.531814 1.595770 1.711706 1.727229 1.208455 1.466971 1.430971 1.586430 1.680692 1.701001 1.631843 1.420673 2.158276 1.964531 2.277377 2.536162 1.690848 2.309843 1.602385 2.410159 1.638375 1.710107 1.468441 2.649325 1.859310 2.980819 1.968174 1.954004 1.315176 1.180553 1.712235 1.510997 1.327272 1.574796 1.433692 1.856556 1.333797 1.501432 1.634916 1.397379 1.244065 1.074783 1.557051 1.370360 1.686320 1.577928 1.456079 1.749582 1.446448 1.462414 1.452541 1.594221 1.545034 1.568949 1.532093 2.103837 2.147750 1.639976 2.057150 1.464410 1.883594 1.942457 1.482513 1.971385 2.002101 2.006044 2.217042 2.306526 2.062263 1.610490 1.767167 2.336863 1.838921 2.614344 2.478400 1.838405 2.803059 2.542205 2.520526 2.691256 2.847309 2.977623 3.122525 2.593766 2.713373 3.101265 2.613626 2.723865 2.582493 2.661204 2.670667 2.713354 2.909619 2.894522 2.596830 2.906613 2.857868 3.027845 2.963191 2.820448 2.866650 2.845652 2.976167 2.646834 3.037614 2.828933 3.179698 3.136365 3.260628 2.703201 3.739112 2.869993 2.892442 2.891955 2.993946 3.114326 5.035670 5.165479 16.524883 16.519317 16.515035 16.577767 16.578727 16.511760 34.832706 34.909399 57.410933 57.407203 57.404112 57.400828 57.402688 57.407522 57.391362 57.386727 57.398730 57.399691 57.382189 105.848773 105.839680 561.856458 562.044684 1.488299046845D+03 PT2550.600S 2018-02-13T07:19:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O C C C C C C C C C C C H H H H H H H H 0.031215 0.044272 -0.211804 -0.184825 -0.557497 0.172756 -0.312122 -0.355209 0.132556 0.447853 -0.374266 -0.342684 -0.118131 -0.226632 -0.147391 0.250222 0.250380 0.234357 0.233794 0.235359 0.264720 0.271144 0.261936 0.00000 -9.99118 -9.99021 -9.97625 -9.95207 -9.95026 -9.94950 -9.94225 -9.93804 -9.93647 -9.92433 -9.19908 -9.19818 -7.02515 -7.02433 -7.01120 -7.01034 -7.01011 -7.00955 -1.01323 -0.94697 -0.84450 -0.79206 -0.78784 -0.76368 -0.71630 -0.69370 -0.67941 -0.62970 -0.58321 -0.57421 -0.55697 -0.49914 -0.48322 -0.46606 -0.46116 -0.43994 -0.42732 -0.41718 -0.40660 -0.39074 -0.38574 -0.38156 -0.37934 -0.37284 -0.36481 -0.34617 -0.33475 -0.32193 -0.31078 -0.30932 -0.29185 -0.27327 -0.27076 -0.26008 -0.24296 -0.23501 -0.22263 -0.11897 -0.06521 -0.05327 -0.04728 0.00671 0.01551 0.02713 0.06510 0.07214 0.07976 0.09470 0.11626 0.12574 0.13712 0.14005 0.15212 0.16737 0.17272 0.17592 0.19134 0.20450 0.21461 0.22109 0.23058 0.23986 0.25121 0.25477 0.26142 0.26758 0.28749 0.29367 0.30291 0.30602 0.32016 0.32801 0.33117 0.34496 0.34832 0.35130 0.35661 0.36778 0.37626 0.37995 0.38904 0.39102 0.39629 0.40861 0.43403 0.44581 0.45752 0.47674 0.48371 0.50209 0.51062 0.51517 0.54342 0.56933 0.57566 0.59585 0.61785 0.63661 0.65698 0.65987 0.67510 0.70774 0.70890 0.73508 0.75200 0.75599 0.79990 0.81899 0.82727 0.83957 0.87390 0.88842 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 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-0.13067 -0.01915 1.17438 0.81396 0.75253 0.54617 0.90096 0.87163 0.84171 0.03680 0.21462 0.22359 1.17439 0.81392 0.75650 0.59122 0.93983 0.85801 0.81071 0.11234 0.16163 0.17542 1.17444 0.81391 0.73660 0.71319 0.87627 0.83214 0.84348 0.00041 0.02012 0.08262 1.17438 0.81404 0.75419 0.52824 0.91380 0.86490 0.83700 -0.02047 0.16443 0.19356 1.17447 0.81391 0.74353 0.68795 0.78304 0.89036 0.86798 -0.01614 0.05795 0.11005 0.51054 0.24332 0.50900 0.23812 0.51417 0.25417 0.51483 0.24933 0.51581 0.26739 0.51120 0.23474 0.50059 0.17300 0.50984 0.22743 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 Cl Cl O O C C C C C C C C C C C H H H H H H H H -0.011184 0.004814 -0.216435 -0.242869 -0.553152 0.173258 -0.300911 -0.345752 0.162663 0.503702 -0.376346 -0.393976 -0.093175 -0.224089 -0.113091 0.246145 0.252885 0.231666 0.235843 0.216797 0.254064 0.326406 0.262736 0.00000 -1.40395310e+00 1.21949820e+00 -1.02848450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5685 3.0997 -2.6141 5.4015 -98.4783 -105.1628 -101.2297 -13.4710 11.8894 1.6788 3.1453 -3.5392 0.3939 -13.4710 11.8894 1.6788 -279.8205 58.6152 67.0783 -39.0147 38.2144 4.4492 -55.5470 23.1645 14.2259 -17.5276 -6104.1954 -803.1885 -615.6941 -408.7788 379.4495 -327.7863 262.8624 257.0183 256.4952 -1230.3034 -1171.8468 -232.7612 129.0166 116.2769 -115.8931 0 -1493.6178121 9.056E-9 1.338E-5 2.3384624,-2.6313371,0.2928748,-10.0153848,8.8394468,1.2481481 C01[X(C11H8Cl2O2)] -1.4039531 1.2194982 -1.0284845 @ -0.000000467 -0.000003166 -0.000003434 -0.000007044 0.000005805 0.000002224 0.000036594 -0.000002967 -0.000004339 0.000017867 -0.000008840 0.000013559 -0.000000700 -0.000031577 0.000018038 0.000023961 0.000025175 -0.000022158 -0.000001433 0.000020735 -0.000012923 -0.000036733 -0.000004137 -0.000002961 -0.000048500 0.000001630 0.000012904 0.000030140 -0.000011139 -0.000003977 -0.000015204 -0.000008704 0.000007496 -0.000020274 0.000015377 0.000003084 0.000001196 0.000003428 -0.000006822 -0.000003974 0.000003655 0.000000264 0.000012824 -0.000006818 0.000005089 -0.000001451 0.000000408 -0.000010197 -0.000000825 0.000000649 -0.000003891 -0.000003153 -0.000000744 -0.000002034 0.000000179 -0.000003174 0.000000260 0.000005650 -0.000001744 0.000000926 0.000003059 -0.000001261 -0.000003649 0.000006437 0.000000747 0.000004367 0.000001850 0.000006660 0.000008174 235.02249999999987 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000255508 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.02249999999987 0 1 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5643.inp" -scrdir="/scratch/" chk=000255508-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 000255508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 (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| 0.000168 0.000046 0.019453 0.006827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.236826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1348933513 182 416 182 62 62 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 23 23 23 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 0 235.02249999999987 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295060 0.000000 8.791160 8.908663 0.000000 7.478114 6.950004 2.310046 0.000000 7.643311 8.632309 2.415336 3.660771 0.000000 6.574270 7.206632 2.367231 2.505520 1.526153 0.000000 8.887824 9.525287 1.492653 3.559538 1.546386 2.410770 0.000000 5.214584 6.123398 3.707178 3.218012 2.544717 1.375000 3.711167 0.000000 7.489842 7.502929 1.418788 1.249071 2.434521 1.495912 2.384860 2.604094 0.000000 4.121280 4.656845 4.701191 3.466570 3.982857 2.624415 5.006604 1.470568 3.371701 0.000000 2.773704 4.115430 6.030468 4.892561 4.949526 3.804511 6.146080 2.456322 4.754120 1.428427 0.000000 4.640316 4.101703 4.815912 2.972153 4.794063 3.281418 5.509272 2.584054 3.404069 1.428011 2.449119 0.000000 1.811997 2.812948 7.156365 5.698386 6.300888 5.058453 7.424427 3.767609 5.806732 2.468015 1.403889 2.828637 0.000000 4.125050 2.780847 6.169994 4.170080 6.178466 4.676321 6.907567 3.847577 4.766223 2.459482 2.811229 1.406779 2.440525 0.000000 2.817500 1.806498 7.221237 5.407456 6.828974 5.417935 7.758465 4.316946 5.817016 2.850653 2.438566 2.450382 1.411844 1.412057 0.000000 7.508753 8.852556 3.329212 4.537128 1.102819 2.205722 2.211866 2.796338 3.333411 4.240698 4.961153 5.258132 6.349145 6.581873 7.054615 0.000000 7.934275 9.005352 2.962626 4.148182 1.106997 2.171912 2.191708 3.013939 3.010603 4.410573 5.303695 5.240150 6.650722 6.598752 7.214135 1.785843 0.000000 9.121539 9.800130 2.106732 4.052789 2.217773 2.969847 1.104367 4.133719 2.959552 5.373916 6.448475 5.886850 7.705626 7.243427 8.057364 2.437587 3.077073 0.000000 9.812765 10.482484 2.096412 4.313392 2.236114 3.321380 1.100131 4.618134 3.216356 5.945696 7.072381 6.440039 8.369395 7.843730 8.713048 2.854278 2.415961 1.804758 0.000000 5.061675 6.556525 4.406228 4.274159 2.646429 2.075150 4.052244 1.102152 3.514691 2.144755 2.523460 3.487857 3.927086 4.600862 4.784191 2.518701 2.986120 4.421538 4.876675 0.000000 2.867833 4.968376 6.342790 5.562489 4.863319 4.004022 6.199830 2.645424 5.198690 2.193122 1.095381 3.448765 2.155441 3.906465 3.422541 4.668521 5.158620 6.471855 7.078880 2.230040 0.000000 5.733375 4.950720 4.087814 2.001217 4.569679 3.062194 5.015010 2.846049 2.713345 2.186294 3.443867 1.093086 3.921681 2.170160 3.438254 5.208890 5.032469 5.430705 5.899676 3.904602 4.360661 0.000000 4.983277 2.888115 6.571397 4.386185 6.921799 5.397299 7.486112 4.749890 5.212558 3.452246 3.905124 2.173381 3.426720 1.093976 2.165935 7.417073 7.345350 7.821413 8.395481 5.591408 5.000278 2.502728 0.000000 C11H8Cl2O2 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 0 235.02249999999987 AuxInfo=1/0/N:12,14,5,7,8,11,10,6,15,13,9,2,1,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23ClClOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s6;s8;s10;s10;s1s11;s12;s2s13s14;s5;s5;s7;s7;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1816238 0.1949951 0.1682020 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= 6555 NPrTT= 32722 LenC2= 5638 LenP2D= 18516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.34D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1493.35412598034 -1492.65572709380 0.698398886541 -1493.22355682199 -0.567829728187 -1493.54622645838 -0.322669636391 -1493.59168966537 -0.045463206996 -1493.61310013074 -0.021410465368 -1493.61686453027 -0.003764399527 -1493.61741026504 -0.000545734769 -1493.61759434681 -0.000184081774 -1493.61760978694 -0.000015440129 -1493.61761667899 -0.000006892052 -1493.61776173084 -0.000145051848 -1493.61776136509 0.000000365751 -1493.61776178421 -0.000000419124 -1493.61776197231 -0.000000188098 -1493.61776205225 -0.000000079939 -1493.61776205436 -0.000000002105 -1493.61776205442 -0.000000000065 -1493.61776205444 -0.000000000020 -1493.61776205445 -0.000000000012 -1493.61776205 20 1.488299425609e+03 -5.685755043188e+03 1.622702962173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740763. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 8.65D+02 2.40D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.78D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 9.14D-01 1.51D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 2.72D-03 5.88D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 6.96D-07 7.05D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 3.44D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 4.98D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.597 -10.114 141.379 0.763 0.142 62.802 534.145 -10.630 294.342 4.126 2.486 94.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.900S 2018-02-13T07:23:25.000+01:00 -100.72018 -100.71927 -18.81236 -18.76912 -10.03910 -9.99117 -9.99020 -9.97625 -9.95206 -9.95025 -9.94950 -9.94225 -9.93804 -9.93646 -9.92433 -9.19908 -9.19818 -7.02514 -7.02432 -7.01120 -7.01033 -7.01010 -7.00955 -1.01322 -0.94697 -0.84449 -0.79206 -0.78784 -0.76367 -0.71630 -0.69370 -0.67941 -0.62970 -0.58320 -0.57421 -0.55697 -0.49914 -0.48321 -0.46606 -0.46116 -0.43994 -0.42732 -0.41718 -0.40660 -0.39074 -0.38573 -0.38156 -0.37934 -0.37284 -0.36481 -0.34617 -0.33475 -0.32193 -0.31077 -0.30932 -0.29185 -0.27327 -0.27076 -0.26008 -0.24296 -0.23501 -0.22263 -0.11896 -0.06521 -0.05327 -0.04728 0.00671 0.01551 0.02714 0.06511 0.07215 0.07975 0.09471 0.11627 0.12575 0.13712 0.14005 0.15212 0.16738 0.17273 0.17592 0.19135 0.20450 0.21461 0.22112 0.23057 0.23987 0.25122 0.25477 0.26143 0.26759 0.28750 0.29367 0.30292 0.30602 0.32016 0.32803 0.33116 0.34496 0.34833 0.35129 0.35668 0.36782 0.37626 0.37997 0.38905 0.39103 0.39628 0.40861 0.43403 0.44580 0.45752 0.47674 0.48370 0.50209 0.51062 0.51516 0.54343 0.56932 0.57571 0.59587 0.61786 0.63657 0.65697 0.65987 0.67511 0.70773 0.70890 0.73509 0.75199 0.75596 0.79990 0.81897 0.82726 0.83957 0.87391 0.88842 0.90368 0.91869 0.93984 0.94438 0.95860 0.97761 1.01091 1.03749 1.05372 1.06925 1.09172 1.10726 1.11481 1.15109 1.17215 1.27063 1.30772 1.33095 1.38741 1.43348 1.66198 1.77943 5.84270 5.84502 5.87897 5.88598 5.90770 5.94435 8.73869 8.89361 22.24009 22.42100 22.49014 22.51091 22.53829 22.55909 22.60822 22.63186 22.68485 22.74392 22.76133 41.48871 41.55764 217.63417 217.80655 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 Cl Cl O O C C C C C C C C C C C H H H H H H H H -0.011176 0.004835 -0.216444 -0.242853 -0.553235 0.173353 -0.300793 -0.345705 0.162572 0.503638 -0.376325 -0.393899 -0.093159 -0.224111 -0.113161 0.246125 0.252895 0.231628 0.235841 0.216812 0.254077 0.326328 0.262757 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 Cl Cl O O C C C C C C C C C C C -0.011176 0.004835 -0.216444 -0.242853 -0.054215 0.173353 0.166675 -0.128893 0.162572 0.503638 -0.122248 -0.067570 -0.093159 0.038645 -0.113161 0.00000 -1.15110015e+00 1.78605446e+00 3.41643318e-02 2.82596533e+02 -1.01140021e+01 1.41379289e+02 7.62540505e-01 1.41732112e-01 6.28022823e+01 -8.0770 -5.1190 -0.0021 -0.0016 0.0010 2.7401 36.0399 45.6346 90.3706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0216 45.6271 90.3632 104.3571 144.9135 167.3421 175.5250 199.4632 224.5613 245.3425 326.0551 336.4903 388.0652 421.0528 441.3139 486.0744 491.8219 575.5664 633.1602 649.8831 654.6389 702.2570 714.6729 729.5725 732.8490 838.3471 850.3256 872.3988 878.6250 931.3790 942.7140 995.4425 1000.5350 1010.2653 1021.0908 1056.1523 1127.2807 1151.8251 1167.2519 1171.5733 1195.0148 1225.6714 1268.0526 1287.7646 1339.5062 1350.7504 1392.2397 1418.7539 1456.1338 1461.9568 1486.5117 1547.4437 1586.1366 1639.3613 1660.7953 2993.1364 3024.8852 3068.8344 3072.3814 3113.1232 3148.7750 3151.6559 3170.3907 5.8709 7.1034 4.1772 8.2874 4.4685 3.4241 20.0601 11.8235 5.1939 7.1304 5.2259 7.6305 3.5790 8.7291 3.0754 7.4149 7.9720 4.6215 7.5910 6.0781 3.6115 4.6679 5.0495 6.3781 5.9343 1.7845 1.3114 1.4489 4.4700 2.5686 1.9026 3.8867 5.5650 1.3246 4.8365 1.6419 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