Gaussian 09 GINC-KIMIK2099 CBGUSER 000005564 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.4861999999998 0 1 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7573.inp" -scrdir="/scratch/" chk=000005564.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005564 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.725 1.7209 1.721 1.3622 1.3843 1.3621 0.9726 1.395 1.3948 1.3843 1.3848 1.3949 1.3948 1.0865 1.395 1.3948 1.0858 1.3949 1.0878 1.395 1.0871 1.3949 1.0881 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 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 16 16 16 17 17 17 7 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 117.649 109.0454 120.5496 119.4448 120.0056 120.4861 118.0078 121.506 120.5428 119.4599 119.9973 119.9947 121.11 118.8922 121.6939 119.0567 119.2494 119.2366 121.6917 119.0675 120.0 119.9718 120.0282 120.0119 119.1965 120.7915 119.9996 120.0722 119.9283 120.0125 119.1935 120.7939 120.0203 119.9893 119.9905 120.04 119.964 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 4 4 4 4 5 5 6 6 6 6 6 6 6 6 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 6 6 7 7 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 14 119.9952 -60.0682 120.0076 -60.0482 -179.9188 0.103 -0.0449 179.9332 -179.9811 -0.003 -179.9321 -0.5822 0.0049 179.3547 -0.0041 179.9669 -179.9463 0.0247 -179.9646 -0.7197 -0.021 179.224 179.9789 -0.016 0.0006 -179.9943 -0.0042 179.8692 -179.3684 0.505 179.9539 -0.0468 -0.0178 179.9814 0.0105 179.8646 -179.2545 0.5996 179.9958 0.0001 -0.0093 179.995 -179.9939 0.0018 0.1347 -179.8697 179.9453 0.0078 -0.054 -179.9914 -179.9416 -0.0041 0.2067 -179.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 8256 NPrTT= 40845 LenC2= 6977 LenP2D= 22468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00811 0.02000 0.02134 0.02153 0.02156 0.02157 0.02158 0.02160 0.02163 0.02165 0.02177 0.02189 0.02203 0.02214 0.02237 0.02255 0.02269 0.02397 0.02568 0.04636 0.14607 0.15620 0.15999 0.16010 0.16015 0.16233 0.16625 0.20198 0.20920 0.22486 0.22541 0.23553 0.24722 0.24922 0.25021 0.25162 0.25437 0.26072 0.27950 0.28587 0.32549 0.33557 0.35064 0.35112 0.35158 0.35228 0.35240 0.35569 0.40839 0.42154 0.42703 0.43683 0.43794 0.45361 0.46209 0.46512 0.46633 0.47343 0.48411 0.49552 0.50198 0.52847 0.53196 0.62490 0.68792 RFO step: Lambda=-6.05065401D-08. 1 2 0.00077201 0.00000027 0.00000017 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.42061 3.44290 3.44354 2.67227 2.65836 2.63886 1.86918 2.68941 2.65856 2.67477 2.67071 2.67274 2.67167 2.06673 2.65930 2.66604 2.06753 2.66118 2.07048 2.65825 2.06432 2.66151 2.06468 2.65940 2.06586 2.09997 1.94900 2.11975 2.05981 2.09674 2.04091 2.16008 2.08104 2.04240 2.15322 2.08755 2.10817 2.06622 2.10875 2.09053 2.07914 2.11351 2.10293 2.08740 2.09285 2.07569 2.10590 2.10150 2.06292 2.11026 2.11001 2.06697 2.09985 2.11636 2.07589 2.10207 2.10522 2.06662 2.08148 2.13508 2.07274 2.08446 2.12598 1.13134 -2.13595 -2.90210 0.29168 3.09669 -0.03904 -0.09858 3.03738 -3.11185 0.02411 -3.03316 0.09862 -0.01554 3.11624 0.04474 -3.09828 3.13662 -0.00641 3.09715 -0.04200 0.00887 -3.13027 3.11918 -0.00787 -0.01640 3.13973 -0.00064 3.14068 -3.13217 0.00914 3.13999 0.00110 -0.00018 -3.13907 -0.00472 3.13997 3.13441 -0.00407 -3.13650 0.00016 -0.00940 3.12726 -3.13814 0.00843 0.00373 -3.13289 -3.13841 0.00449 0.00045 -3.13983 3.14085 -0.00206 -0.00386 3.13642 0.00002 -0.00006 -0.00007 0.00004 0.00006 0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00013 0.00023 0.00007 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00010 -0.00001 -0.00003 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 0.00000 -0.00005 0.00000 -0.00017 -0.00003 0.00006 -0.00014 0.00006 -0.00006 0.00006 -0.00001 0.00003 0.00002 -0.00006 -0.00005 -0.00003 0.00007 -0.00007 0.00007 0.00000 0.00002 0.00008 -0.00010 0.00004 -0.00003 -0.00001 0.00005 0.00005 -0.00009 0.00002 0.00003 -0.00005 0.00001 -0.00007 0.00006 0.00006 -0.00002 -0.00004 -0.00002 0.00007 -0.00005 -0.00103 -0.00124 0.00025 0.00027 -0.00071 -0.00089 -0.00013 0.00004 0.00010 0.00027 0.00000 0.00005 -0.00020 -0.00015 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00021 -0.00014 0.00008 0.00008 0.00003 0.00003 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00005 0.00002 0.00006 0.00002 0.00009 -0.00006 0.00002 0.00006 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00005 0.00007 0.00001 -0.00001 -0.00004 -0.00005 0.00005 -0.00013 -0.00013 0.00000 0.00010 0.00008 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00003 0.00001 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00005 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 0.00003 0.00005 -0.00009 -0.00005 0.00007 -0.00003 0.00060 0.00074 -0.00067 -0.00091 -0.00033 -0.00069 -0.00016 0.00019 -0.00030 0.00005 0.00007 -0.00002 0.00020 0.00011 -0.00008 -0.00015 0.00015 0.00008 0.00019 0.00008 -0.00006 -0.00016 0.00024 0.00005 -0.00014 -0.00033 -0.00036 -0.00018 -0.00027 -0.00009 -0.00012 -0.00004 -0.00004 0.00003 0.00000 -0.00006 0.00011 0.00005 -0.00006 -0.00003 0.00013 0.00016 0.00031 0.00027 0.00013 0.00010 0.00006 -0.00002 -0.00001 -0.00009 -0.00004 0.00004 0.00002 0.00010 0.00007 -0.00020 -0.00026 0.00023 0.00017 0.00004 0.00002 -0.00004 0.00002 0.00006 -0.00009 0.00000 -0.00005 -0.00001 -0.00010 0.00006 0.00000 0.00000 0.00003 0.00006 0.00002 0.00011 0.00001 -0.00003 0.00000 -0.00013 -0.00006 0.00005 -0.00010 0.00003 -0.00009 0.00008 0.00002 0.00008 -0.00002 -0.00006 -0.00004 0.00002 0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00012 -0.00011 0.00010 -0.00009 -0.00001 0.00008 0.00000 -0.00009 0.00005 0.00008 -0.00013 0.00003 -0.00010 0.00007 0.00010 0.00004 -0.00013 -0.00007 0.00014 -0.00007 -0.00043 -0.00050 -0.00042 -0.00064 -0.00104 -0.00158 -0.00029 0.00023 -0.00021 0.00032 0.00007 0.00004 0.00000 -0.00004 -0.00011 -0.00017 0.00011 0.00004 0.00019 0.00007 -0.00004 -0.00016 0.00021 0.00009 -0.00035 -0.00046 -0.00028 -0.00010 -0.00024 -0.00006 -0.00008 -0.00008 -0.00001 -0.00002 0.00000 -0.00002 0.00012 0.00010 -0.00005 0.00007 0.00007 0.00018 0.00036 0.00025 0.00018 0.00007 0.00004 -0.00003 0.00004 -0.00002 -0.00004 0.00003 -0.00002 0.00005 3.42068 3.44270 3.44328 2.67250 2.65853 2.63890 1.86920 2.68937 2.65858 2.67483 2.67061 2.67274 2.67162 2.06672 2.65920 2.66610 2.06752 2.66118 2.07051 2.65831 2.06433 2.66162 2.06469 2.65937 2.06586 2.09984 1.94894 2.11981 2.05971 2.09677 2.04082 2.16016 2.08106 2.04249 2.15319 2.08749 2.10813 2.06624 2.10877 2.09048 2.07921 2.11350 2.10292 2.08752 2.09274 2.07579 2.10581 2.10149 2.06300 2.11026 2.10993 2.06703 2.09993 2.11623 2.07592 2.10197 2.10529 2.06671 2.08151 2.13495 2.07268 2.08460 2.12591 1.13091 -2.13645 -2.90252 0.29104 3.09565 -0.04062 -0.09887 3.03761 -3.11206 0.02442 -3.03308 0.09866 -0.01554 3.11621 0.04464 -3.09845 3.13673 -0.00636 3.09734 -0.04193 0.00884 -3.13043 3.11939 -0.00778 -0.01675 3.13926 -0.00092 3.14058 -3.13242 0.00908 3.13991 0.00101 -0.00019 -3.13909 -0.00472 3.13996 3.13454 -0.00397 -3.13654 0.00023 -0.00933 3.12744 -3.13778 0.00868 0.00391 -3.13282 -3.13837 0.00446 0.00050 -3.13985 3.14081 -0.00203 -0.00387 3.13647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.002727 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.137906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 10 16 17 6 7 8 24 8 9 10 11 12 13 18 14 15 19 16 20 16 21 17 22 17 23 1.8101 1.8219 1.8222 1.4141 1.4067 1.3964 0.9891 1.4232 1.4068 1.4154 1.4133 1.4144 1.4138 1.0937 1.4072 1.4108 1.0941 1.4082 1.0957 1.4067 1.0924 1.4084 1.0926 1.4073 1.0932 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 8 4 4 8 4 4 10 5 5 6 6 6 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 3 3 14 4 5 6 6 6 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 16 16 16 17 17 17 7 24 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 16 20 20 16 21 21 17 22 22 17 23 23 12 13 13 14 15 15 120.3195 111.6697 121.4529 118.0185 120.1343 116.9354 123.7634 119.2349 117.0211 123.3703 119.6077 120.7892 118.3858 120.8226 119.7786 119.1259 121.0954 120.4889 119.5993 119.9116 118.9284 120.6592 120.4071 118.1963 120.9089 120.8948 118.4289 120.3126 121.2584 118.94 120.4397 120.62 118.4085 119.2598 122.3311 118.7595 119.4305 121.81 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 6 6 6 6 18 18 1 1 7 7 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 4 4 4 4 5 5 6 6 6 6 6 6 6 6 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 6 6 7 7 8 8 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 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 10 11 6 12 5 12 5 12 13 18 13 18 1 14 1 14 15 19 15 19 16 20 16 20 16 21 16 21 17 22 17 22 17 23 17 23 2 13 2 13 2 12 2 12 3 15 3 15 3 14 3 64.8209 -122.3809 -166.278 16.7123 177.4273 -2.2366 -5.648 174.0292 -178.2959 1.3813 -173.787 5.6507 -0.8902 178.5475 2.5635 -177.5184 179.7148 -0.3671 177.4534 -2.4065 0.5085 -179.3513 178.716 -0.4512 -0.9397 179.8932 -0.0364 179.9478 -179.4603 0.5238 179.9082 0.0629 -0.0104 -179.8557 -0.2707 179.9073 179.5887 -0.2333 -179.708 0.0093 -0.5386 179.1786 -179.8022 0.4829 0.2136 -179.5013 -179.8179 0.2571 0.0259 -179.8991 179.9574 -0.1181 -0.2209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.4861999999998 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-0.15897 -0.22739 -0.03537 -0.09744 -0.03659 -0.20032 0.31038 -0.24551 0.08793 -0.09391 -0.12591 -0.12760 -0.07568 -0.00409 0.33851 -0.28305 0.31993 0.48347 0.29938 -0.42817 -0.30292 0.29744 -1.16899 0.05877 -0.31457 0.56589 -1.21085 -0.34080 -0.37111 0.00853 0.53742 -0.21036 -0.19002 -0.46700 -0.06483 0.28786 -0.27984 0.78072 0.52614 -0.26815 -0.02833 -0.34136 -0.08622 0.01423 0.05194 -0.03259 0.39004 -0.00636 -0.00548 0.00073 -0.00622 0.00422 0.00737 0.01153 0.00697 0.00574 -0.02098 -0.03740 -0.09041 0.00195 -0.01899 -0.00937 -0.01027 -0.03844 0.00609 -0.03763 -0.03215 -0.07958 -0.00391 -0.02221 -0.00548 0.01329 -0.00627 0.00128 -0.00721 -0.01893 0.00039 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97458 1.00952 1.09249 0.91743 1.80355 1.78553 1.79947 0.22683 0.22827 0.22743 0.93853 0.70954 0.88356 0.94131 0.58013 0.87957 0.74381 1.22405 0.97432 1.00995 1.08765 0.92379 1.78848 1.79901 1.80152 0.22798 0.22768 0.22699 0.74749 0.87542 0.91273 0.63982 0.88500 0.90584 0.74381 1.22405 0.97435 1.00993 1.08868 0.92246 1.78864 1.79806 1.80223 0.22796 0.22729 0.22734 0.74978 0.86847 0.91729 0.64039 0.83703 0.94428 1.13211 0.85959 0.93024 0.88675 0.96993 1.21711 1.31881 0.12037 0.39092 0.44263 1.13224 0.85947 0.94882 0.88177 1.17725 1.29190 1.01294 0.36583 0.48985 0.23206 1.17427 0.81397 0.76718 0.27647 0.80741 0.84876 0.94399 0.00768 0.16346 -0.00531 1.17434 0.81390 0.77209 0.24186 0.80777 0.89757 0.87528 -0.04514 -0.06765 0.03910 1.17433 0.81392 0.77565 0.26776 0.94901 0.84762 0.78683 -0.02613 0.15554 0.01633 1.17433 0.81402 0.75510 0.51068 0.91742 0.80436 0.91978 0.12054 0.20948 0.06816 1.17430 0.81390 0.74277 0.68415 0.94900 0.81521 0.86003 0.11454 0.00764 0.19197 1.17431 0.81402 0.75539 0.50898 0.91996 0.89727 0.83227 0.12934 0.06169 0.21272 1.17425 0.81409 0.74197 0.52836 0.90253 0.84835 0.91860 0.12481 0.22345 0.08472 1.17432 0.81409 0.74897 0.51066 0.88525 0.81582 0.94236 -0.01270 0.19220 0.14256 1.17432 0.81403 0.75030 0.50120 0.90669 0.89012 0.84441 0.11145 -0.00610 0.19140 1.17434 0.81407 0.75270 0.50623 0.88595 0.92679 0.82214 -0.02192 0.17700 0.15446 1.17435 0.81398 0.75154 0.61616 0.82628 0.83504 0.94376 -0.01043 0.18777 0.02781 1.17434 0.81401 0.75139 0.61672 0.82909 0.90092 0.87948 -0.00229 0.03871 0.17554 0.51434 0.22292 0.51332 0.21722 0.51406 0.24189 0.51487 0.22859 0.51070 0.21224 0.51492 0.22628 0.49237 0.14698 1.3665 -1.7878 -0.8809 2.4165 -118.4513 -122.2064 -110.0056 -0.9616 -9.9669 6.1330 -1.5635 -5.3187 6.8822 -0.9616 -9.9669 6.1330 50.7649 6.4731 -60.0328 6.0545 24.6120 -56.9032 42.2940 -2.7072 -22.4703 -1.7640 -7092.1495 -1282.9693 -802.4973 8.4809 -241.8769 81.7845 3.1503 -95.3354 -6.5408 -1405.2735 -1194.5755 -365.9471 23.3375 0.3824 8.9894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.4861999999998 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.880145 0.000000 5.555936 10.832511 0.000000 2.969286 6.029366 6.034877 0.000000 4.765597 5.256164 6.539587 2.798328 0.000000 4.343160 4.620621 6.916027 1.414107 2.404412 0.000000 2.797293 6.925778 4.631114 1.406745 3.015428 2.446854 0.000000 5.106220 4.101753 7.204177 2.474949 1.396422 1.423172 3.148497 0.000000 5.235399 4.102706 7.910944 2.418266 3.700363 1.406847 3.519862 2.452538 0.000000 1.810110 8.263089 4.095094 2.405471 3.966775 3.701713 1.415429 4.369299 4.740511 0.000000 4.110019 6.814966 4.107860 2.487196 3.203910 2.927196 1.413278 3.331033 3.893566 2.440235 0.000000 6.474160 2.782755 8.401833 3.754550 2.474494 2.452503 4.495398 1.414354 2.828407 5.766301 4.485171 0.000000 6.578303 2.793457 9.025342 3.722774 4.239675 2.452397 4.770746 2.845119 1.413786 6.058298 4.928803 2.465919 0.000000 2.781453 9.326528 2.788156 3.710800 4.849872 4.895142 2.457886 5.423224 5.939348 1.407239 2.832604 6.793102 7.219033 0.000000 4.630558 8.060737 2.796641 3.762947 4.239853 4.333180 2.451731 4.618784 5.282625 2.820452 1.410806 5.735157 6.293677 2.460403 0.000000 7.078173 1.821906 9.213942 4.208016 3.735447 2.798749 5.131185 2.431131 2.420105 6.455659 5.141782 1.408234 1.406687 7.554139 6.457703 0.000000 4.087245 9.213988 1.822243 4.213085 4.940016 5.122616 2.808882 5.500609 6.139877 2.418893 2.427408 6.755532 7.295150 1.408410 1.407294 7.530795 0.000000 5.077279 4.979110 7.967868 2.609064 4.556840 2.153665 3.671879 3.432892 1.093669 4.726656 4.171906 3.921756 2.186184 5.922244 5.486785 3.422146 6.218892 0.000000 4.970168 5.922206 4.970690 2.744546 3.076546 2.627134 2.172986 2.884972 3.413156 3.431655 1.094088 3.790379 4.220055 3.926667 2.174125 4.346528 3.421646 3.850068 0.000000 7.208386 2.904991 8.847165 4.654128 2.750285 3.451624 5.258822 2.186610 3.923954 6.471080 5.145153 1.095650 3.453055 7.406483 6.269638 2.178406 7.295783 5.017328 4.453170 0.000000 7.364838 2.931525 9.861551 4.601021 5.331919 3.444974 5.661903 3.937463 2.186034 6.916846 5.808334 3.453654 1.092390 8.076718 7.143455 2.179475 8.151634 2.535309 5.081108 4.350838 0.000000 2.910512 10.338429 2.928248 4.578605 5.736864 5.845325 3.446681 6.383392 6.877265 2.173956 3.925179 7.775359 8.191797 1.092581 3.452433 8.552340 2.185020 6.793126 5.019235 8.371197 9.035350 0.000000 5.723741 8.251320 2.931637 4.659935 4.814067 5.007074 3.443669 5.151805 5.860701 3.913643 2.179045 6.091854 6.715029 3.448850 1.093207 6.788010 2.177795 6.118890 2.510251 6.532977 7.524917 4.353982 0.000000 5.630413 5.211235 7.094547 3.780564 0.989128 3.252754 3.959763 1.987066 4.433452 4.852062 3.993386 2.553423 4.728358 5.624836 4.893526 3.946376 5.620184 5.374262 3.771111 2.408631 5.806136 6.478481 5.333132 0.000000 0.6839930 0.1446787 0.1288560 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= 194 194 194 194 194 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40845 LenC2= 6924 LenP2D= 22118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.72695503138 -1990.79315358229 -0.066198550914 -1990.99025182319 -0.197098240900 -1990.98889994401 0.001351879181 -1991.01233577370 -0.023435829695 -1991.01283769663 -0.000501922928 -1991.01290133942 -0.000063642785 -1991.01291954117 -0.000018201752 -1991.01292125217 -0.000001710996 -1991.01298150879 -0.000060256622 -1991.01298166541 -0.000000156626 -1991.01298146215 0.000000203264 -1991.01298185309 -0.000000390943 -1991.01298186077 -0.000000007675 -1991.01298186101 -0.000000000246 -1991.01298186108 -0.000000000069 -1991.01298186109 -0.000000000010 -1991.01298186 17 1.985589448183e+03 -7.589440487301e+03 2.170502630472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953578. IVT= 151302 IEndB= 151302 NGot= 2818572288 MDV= 2582183271 LenX= 2582183271 LenY= 2582139566 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37607981e-01 -7.03386575e-01 -3.46561056e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006472186 0.035823897 0.014614449 0.038694144 -0.019059623 0.013817429 -0.037798030 -0.022066241 0.008121926 -0.014618124 0.033843147 -0.018742638 -0.020464969 0.009986478 -0.019656980 0.007836314 -0.007458830 0.012597571 0.016764162 0.000529382 -0.004700147 0.009796090 -0.002825657 0.005603010 0.004367654 -0.002093470 0.006136134 -0.015048613 -0.017495978 -0.003784303 -0.008769526 -0.016993953 -0.004741378 0.010476785 -0.003812430 0.004060919 -0.000095783 -0.002008184 0.015529554 -0.012330594 0.003081998 0.005950175 0.002364586 -0.013267005 -0.007526107 -0.026118141 0.012824944 -0.010386841 0.025512847 0.015554282 -0.004815795 -0.005586656 0.002140822 0.000709029 0.005932749 0.001267083 -0.002057670 0.004946011 -0.001688394 -0.003945243 0.002471096 -0.001447305 0.004317235 -0.002534916 0.002322674 0.002388425 -0.002405777 -0.004659108 -0.001313630 0.010136505 -0.002498526 -0.012175125 0.038694144 0.013458034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1991.03989795641 -1991.03996597894 -0.000068022527 -1991.03996454538 0.000001433560 -1991.03996661832 -0.000002072941 -1991.03996662529 -0.000000006972 -1991.03996665762 -0.000000032328 -1991.03996665857 -0.000000000954 -1991.03996665860 -0.000000000030 -1991.03996665864 -0.000000000040 -1991.03996666 9 1.984265656673e+03 -7.522346216198e+03 2.137881128768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953578. IVT= 151302 IEndB= 151302 NGot= 2818572288 MDV= 2582183271 LenX= 2582183271 LenY= 2582139566 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717341 -100.710188 -100.709432 -18.824001 -18.823653 -10.004501 -9.994746 -9.991334 -9.987523 -9.980167 -9.977072 -9.944125 -9.938407 -9.937265 -9.935792 -9.934108 -9.933441 -9.196332 -9.189014 -9.188415 -7.022202 -7.015203 -7.014295 -7.008298 -7.007971 -7.000996 -7.000333 -7.000291 -7.000098 -1.014979 -0.997441 -0.833137 -0.826266 -0.796176 -0.778558 -0.759499 -0.712301 -0.703723 -0.693812 -0.665835 -0.607112 -0.594870 -0.569052 -0.548290 -0.526749 -0.512309 -0.466681 -0.460957 -0.454658 -0.437808 -0.422845 -0.421656 -0.405351 -0.395994 -0.389704 -0.379335 -0.369273 -0.360703 -0.356539 -0.342070 -0.341389 -0.331065 -0.327077 -0.306508 -0.288168 -0.283151 -0.276995 -0.274928 -0.270800 -0.244375 -0.238439 -0.224820 -0.207603 -0.068751 -0.062938 -0.056778 -0.047876 -0.038275 -0.031471 -0.004665 0.005222 0.053126 0.070535 0.078624 0.098710 0.113082 0.123034 0.132934 0.136594 0.144423 0.150092 0.155359 0.187892 0.191700 0.203481 0.211976 0.226762 0.239667 0.255820 0.262359 0.274339 0.280724 0.291782 0.302909 0.313483 0.322198 0.327018 0.334313 0.339741 0.344076 0.346242 0.353367 0.362960 0.365834 0.373248 0.374067 0.380603 0.384403 0.393199 0.393921 0.398608 0.410814 0.415066 0.425522 0.441932 0.453150 0.455847 0.482773 0.501710 0.505901 0.515221 0.535358 0.544884 0.569726 0.572608 0.593719 0.596072 0.604815 0.617283 0.634796 0.639950 0.667797 0.672629 0.682694 0.694868 0.698265 0.722843 0.726798 0.748730 0.754091 0.778957 0.795325 0.812805 0.817590 0.864282 0.876005 0.885997 0.907406 0.927522 0.934365 0.956628 0.964544 0.984197 1.004287 1.032984 1.046610 1.085937 1.095613 1.135929 1.150457 1.165910 1.201357 1.243093 1.255828 1.318534 1.390790 1.428968 1.721663 1.798007 5.861079 5.865354 5.876024 5.893719 5.895562 5.895939 5.901820 5.907792 5.912519 8.768773 8.796526 8.859674 22.218668 22.263757 22.481773 22.487934 22.549716 22.555538 22.604562 22.617503 22.638986 22.672897 22.740138 22.753984 41.498774 41.560685 217.663679 217.697637 217.771030 137.016890 137.016888 137.016900 29.115294 29.116505 15.955991 15.956406 15.955844 15.956712 15.955262 15.956628 15.953927 15.954620 15.954149 15.955051 15.955048 15.954548 21.398118 21.398392 21.398128 20.478982 20.478790 20.478986 20.497660 20.497655 20.497854 20.497721 20.498398 20.497619 2.495486 2.645299 1.822993 1.939666 2.539416 2.401914 2.407759 1.796172 2.075670 1.996797 2.194191 1.633913 1.786782 1.782784 1.738295 1.585371 1.680422 1.503010 1.549700 1.530748 1.914448 1.361072 1.306895 1.601408 1.473775 1.334366 1.825754 1.875810 1.556816 1.788890 2.006469 1.698888 1.683066 2.012678 1.972670 1.938160 2.396615 2.397789 2.035191 2.428573 1.621431 1.642968 1.835488 1.952255 1.552784 1.533031 1.690127 1.817420 2.644433 2.667161 2.556372 1.798476 2.367574 1.948386 1.914336 1.717570 1.311768 1.582825 1.441432 1.463400 1.688180 1.604521 2.099933 1.473355 1.142681 1.176524 1.433667 2.103093 1.600133 1.313866 1.418580 1.332797 1.376326 1.483811 1.429848 1.586587 1.492631 1.824524 1.884002 1.941952 2.031329 1.728243 1.785579 1.719511 1.969766 1.882833 1.799231 1.972695 1.974512 2.138958 1.679104 1.751399 2.212267 1.677611 2.119853 1.980666 1.607350 2.057426 2.136098 2.406760 1.891233 2.378212 3.060502 2.598258 2.415217 2.019191 3.024433 2.894520 2.284370 2.308177 3.081915 3.071676 3.110052 3.075994 2.963981 2.754500 3.145954 2.634961 2.578702 2.753360 2.806007 2.843825 2.880401 2.764144 2.871858 2.695012 2.742420 2.974282 2.823922 2.947757 2.976124 2.940360 2.976809 3.144667 3.133827 3.052508 3.138624 3.076590 3.374490 3.156596 3.217729 2.705308 2.786885 2.867758 2.826716 3.517081 2.951555 3.013625 5.117910 5.505741 16.518617 16.519125 16.516812 16.523650 16.545357 16.561352 16.560161 16.567400 16.526386 34.836703 34.859044 34.896665 57.406395 57.406576 57.405629 57.406252 57.408176 57.406602 57.394004 57.396128 57.394854 57.398589 57.383622 57.383825 105.844978 105.839755 561.878600 561.921938 561.995587 1.984265656673D+03 PT4179.399S 2017-04-14T02:59:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.034414 -0.001510 0.007972 -0.268458 -0.392138 0.202109 0.490881 0.239155 -0.293868 -0.353502 -0.305965 -0.361123 -0.213528 -0.177813 -0.191762 -0.166268 -0.177903 0.262736 0.269459 0.244052 0.256543 0.277066 0.258795 0.360656 0.00000 -10.00450 -9.99475 -9.99133 -9.98752 -9.98017 -9.97707 -9.94413 -9.93841 -9.93727 -9.93579 -9.93411 -9.93344 -9.19633 -9.18901 -9.18842 -7.02220 -7.01520 -7.01429 -7.00830 -7.00797 -7.00100 -7.00033 -7.00029 -7.00010 -1.01498 -0.99744 -0.83314 -0.82627 -0.79618 -0.77856 -0.75950 -0.71230 -0.70372 -0.69381 -0.66583 -0.60711 -0.59487 -0.56905 -0.54829 -0.52675 -0.51231 -0.46668 -0.46096 -0.45466 -0.43781 -0.42284 -0.42166 -0.40535 -0.39599 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00988 1.09289 0.92343 1.80378 1.78208 1.80145 0.22700 0.22894 0.22777 0.93906 0.66020 0.90286 0.95695 0.56765 0.94845 0.74384 1.22402 0.97463 1.01034 1.08878 0.92961 1.78449 1.79971 1.80327 0.22877 0.22799 0.22719 0.69055 0.87991 0.93078 0.61627 0.92285 0.96562 0.74383 1.22402 0.97460 1.01038 1.08846 0.92856 1.78672 1.80001 1.80077 0.22855 0.22751 0.22796 0.71938 0.88865 0.89287 0.65802 0.90754 0.94434 1.13226 0.85941 0.93997 0.90856 0.96109 1.20010 1.29119 0.15928 0.38785 0.43454 1.13230 0.85943 0.94897 0.89976 1.18342 1.29684 0.97655 0.41540 0.50575 0.19594 1.17435 0.81403 0.76513 0.32861 0.77908 0.83978 0.94034 0.00965 0.16624 -0.02367 1.17442 0.81400 0.77563 0.25650 0.79306 0.91572 0.83217 -0.13039 -0.10966 0.15999 1.17442 0.81395 0.77253 0.31267 0.88191 0.83756 0.82206 0.00236 0.17330 -0.00563 1.17438 0.81408 0.75480 0.54198 0.89680 0.78554 0.93569 0.04469 0.21316 0.15751 1.17442 0.81392 0.73671 0.74014 0.93810 0.76472 0.85404 0.06903 -0.02560 0.23938 1.17433 0.81412 0.75314 0.50477 0.93311 0.89476 0.80457 0.13063 0.05353 0.23438 1.17429 0.81412 0.74208 0.53701 0.88340 0.83394 0.93002 0.05569 0.22736 0.13581 1.17435 0.81414 0.75058 0.52283 0.89755 0.80617 0.92196 0.06976 0.20860 0.05928 1.17435 0.81406 0.75246 0.51365 0.92427 0.90573 0.79576 0.11868 0.00571 0.19292 1.17437 0.81411 0.75274 0.52571 0.88679 0.94086 0.79051 -0.03455 0.15047 0.22057 1.17450 0.81399 0.75031 0.64762 0.76323 0.81986 0.95014 -0.01907 0.20455 -0.02306 1.17447 0.81403 0.74758 0.65019 0.79452 0.91068 0.83621 -0.02684 -0.01646 0.22471 0.50933 0.22227 0.51116 0.22781 0.50807 0.23790 0.51021 0.22747 0.50686 0.21220 0.51077 0.23162 0.48044 0.14924 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 O C C C C C C C C C C C C H H H H H H H -0.015063 -0.048634 -0.052181 -0.274250 -0.414337 0.206483 0.518576 0.214885 -0.318630 -0.304861 -0.297352 -0.333722 -0.225223 -0.197604 -0.221584 -0.082060 -0.109100 0.268406 0.261029 0.254024 0.262324 0.280947 0.257609 0.370318 0.00000 8.33557104e-01 -6.47280280e-01 -4.53219329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1187 -1.6452 -1.1520 2.9194 -129.8190 -122.1255 -106.9453 -0.2284 -4.4773 -0.3156 -10.1891 -2.4955 12.6846 -0.2284 -4.4773 -0.3156 25.7834 -16.0987 11.3646 5.4697 31.7269 8.4421 57.8741 -1.4225 2.4021 2.7368 -8327.1328 -1339.2601 -585.8937 199.6413 -427.3733 314.4257 -119.7086 -410.7222 -138.0025 -1574.7726 -1369.9119 -355.9230 -62.1079 -123.5272 85.5350 0 -1991.0399667 7.539E-9 3.452E-5 -7.575348,-1.8553608,9.4307088,-0.169778,-3.3287345,-0.2346232 C01 [X(C12H7Cl3O2)] 0.8335571 -0.6472803 -0.4532193 @ 0.000012871 0.000025787 -0.000011020 -0.000060985 0.000012364 0.000019613 0.000056708 0.000040981 0.000022210 0.000016556 0.000063605 0.000021732 -0.000039855 -0.000018415 -0.000025851 0.000017251 -0.000020325 -0.000034116 -0.000040160 -0.000077891 -0.000021464 0.000028644 0.000017290 0.000025000 0.000026704 -0.000009598 0.000026478 -0.000044155 0.000006166 -0.000017963 0.000024734 0.000036453 0.000017103 -0.000025360 -0.000000437 0.000042626 -0.000058923 0.000033713 0.000007239 0.000057889 0.000050965 0.000014474 -0.000018602 0.000011946 -0.000002436 0.000119574 -0.000057486 -0.000030803 -0.000083935 -0.000086853 -0.000039561 0.000000236 0.000004319 0.000001108 -0.000007628 -0.000007466 -0.000003445 -0.000001691 -0.000019580 -0.000006684 0.000004718 0.000007548 0.000008687 -0.000006961 -0.000002927 -0.000013417 0.000004931 -0.000002664 0.000009304 0.000017441 -0.000007496 -0.000008814 282.4861999999998 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000005564 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.4861999999998 0 1 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9638.inp" -scrdir="/scratch/" chk=000005564-Freq.chk nprocshared=8 mem=21GB #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 000005564 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000149 0.000049 0.051584 0.015611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.382031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.1594992112 208 472 208 73 73 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 0 282.4861999999998 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.880144 0.000000 5.555936 10.832511 0.000000 2.969285 6.029366 6.034877 0.000000 4.765596 5.256164 6.539587 2.798328 0.000000 4.343160 4.620621 6.916027 1.414107 2.404411 0.000000 2.797293 6.925778 4.631113 1.406745 3.015427 2.446854 0.000000 5.106220 4.101753 7.204177 2.474949 1.396423 1.423172 3.148498 0.000000 5.235399 4.102706 7.910944 2.418266 3.700363 1.406847 3.519862 2.452538 0.000000 1.810110 8.263089 4.095095 2.405471 3.966774 3.701713 1.415428 4.369299 4.740511 0.000000 4.110019 6.814966 4.107859 2.487196 3.203910 2.927196 1.413278 3.331034 3.893565 2.440235 0.000000 6.474160 2.782755 8.401833 3.754551 2.474495 2.452503 4.495399 1.414354 2.828407 5.766301 4.485172 0.000000 6.578303 2.793457 9.025342 3.722774 4.239675 2.452397 4.770746 2.845119 1.413785 6.058297 4.928803 2.465919 0.000000 2.781452 9.326528 2.788156 3.710800 4.849872 4.895142 2.457885 5.423225 5.939348 1.407239 2.832604 6.793102 7.219032 0.000000 4.630558 8.060737 2.796641 3.762947 4.239852 4.333180 2.451731 4.618785 5.282625 2.820452 1.410806 5.735157 6.293676 2.460403 0.000000 7.078173 1.821906 9.213942 4.208016 3.735447 2.798749 5.131185 2.431130 2.420104 6.455658 5.141782 1.408234 1.406687 7.554139 6.457703 0.000000 4.087244 9.213988 1.822243 4.213084 4.940015 5.122615 2.808881 5.500609 6.139876 2.418892 2.427408 6.755532 7.295150 1.408410 1.407294 7.530794 0.000000 5.077279 4.979109 7.967868 2.609065 4.556840 2.153665 3.671880 3.432892 1.093669 4.726657 4.171906 3.921756 2.186184 5.922244 5.486785 3.422146 6.218892 0.000000 4.970168 5.922205 4.970690 2.744546 3.076546 2.627134 2.172987 2.884972 3.413155 3.431655 1.094089 3.790379 4.220054 3.926667 2.174126 4.346528 3.421647 3.850068 0.000000 7.208386 2.904991 8.847165 4.654128 2.750285 3.451624 5.258823 2.186610 3.923953 6.471080 5.145153 1.095650 3.453055 7.406483 6.269638 2.178405 7.295783 5.017328 4.453169 0.000000 7.364839 2.931524 9.861551 4.601021 5.331920 3.444975 5.661904 3.937463 2.186035 6.916846 5.808334 3.453654 1.092390 8.076718 7.143455 2.179475 8.151633 2.535309 5.081108 4.350838 0.000000 2.910512 10.338429 2.928248 4.578605 5.736864 5.845325 3.446681 6.383393 6.877265 2.173956 3.925179 7.775359 8.191797 1.092581 3.452434 8.552340 2.185020 6.793126 5.019236 8.371198 9.035350 0.000000 5.723740 8.251320 2.931636 4.659934 4.814067 5.007073 3.443669 5.151806 5.860700 3.913643 2.179045 6.091855 6.715029 3.448850 1.093207 6.788010 2.177794 6.118890 2.510251 6.532977 7.524917 4.353981 0.000000 5.630413 5.211235 7.094547 3.780564 0.989128 3.252754 3.959763 1.987065 4.433451 4.852062 3.993386 2.553423 4.728357 5.624836 4.893525 3.946376 5.620184 5.374262 3.771111 2.408630 5.806135 6.478482 5.333132 0.000000 C12H7Cl3O2 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 0 282.4861999999998 AuxInfo=1/0/N:15,13,11,9,14,12,17,16,10,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s5s6;s6;s1s7;s7;s8;s9;s10;s11;s2s12s13;s3s14s15;s9;s11;s12;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6839931 0.1446787 0.1288560 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40845 LenC2= 6924 LenP2D= 22118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.78859282861 -1990.83232427701 -0.043731448398 -1991.01038438102 -0.178060104011 -1991.00677311194 0.003611269076 -1991.03901098708 -0.032237875141 -1991.03972023787 -0.000709250783 -1991.03984937625 -0.000129138387 -1991.03986720742 -0.000017831166 -1991.03987097291 -0.000003765489 -1991.03993876260 -0.000067789687 -1991.03993892489 -0.000000162295 -1991.03993878119 0.000000143699 -1991.03993919327 -0.000000412076 -1991.03993920686 -0.000000013592 -1991.03993920745 -0.000000000590 -1991.03993920757 -0.000000000116 -1991.03993920757 -0.000000000008 -1991.03993920754 0.000000000030 -1991.03993921 18 1.984265855819e+03 -7.522346963617e+03 2.137881669379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953914. IVT= 151638 IEndB= 151638 NGot= 2818572288 MDV= 2582182935 LenX= 2582182935 LenY= 2582139230 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= 21736 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809720. 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= 21736 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= 1.31D-14 1.33D-09 XBig12= 4.80D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.31D-14 1.33D-09 XBig12= 8.08D+01 1.69D+00. 72 vectors produced by pass 2 Test12= 1.31D-14 1.33D-09 XBig12= 8.45D-01 1.26D-01. 72 vectors produced by pass 3 Test12= 1.31D-14 1.33D-09 XBig12= 1.56D-03 3.33D-03. 67 vectors produced by pass 4 Test12= 1.31D-14 1.33D-09 XBig12= 2.97D-07 4.23D-05. 17 vectors produced by pass 5 Test12= 1.31D-14 1.33D-09 XBig12= 5.97D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.33D-09 XBig12= 1.38D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.21D-15 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.663 0.984 146.287 12.680 -6.985 105.047 429.004 10.344 292.530 37.019 -20.821 200.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1094.300S 2017-04-14T03:02:25.000+02:00 -100.71734 -100.71017 -100.70942 -18.82400 -18.82366 -10.00450 -9.99475 -9.99133 -9.98752 -9.98016 -9.97707 -9.94412 -9.93840 -9.93727 -9.93579 -9.93411 -9.93344 -9.19633 -9.18900 -9.18840 -7.02220 -7.01519 -7.01428 -7.00830 -7.00797 -7.00098 -7.00032 -7.00027 -7.00009 -1.01498 -0.99744 -0.83313 -0.82626 -0.79617 -0.77856 -0.75950 -0.71230 -0.70372 -0.69381 -0.66583 -0.60711 -0.59487 -0.56905 -0.54829 -0.52675 -0.51231 -0.46668 -0.46096 -0.45466 -0.43781 -0.42284 -0.42165 -0.40535 -0.39599 -0.38970 -0.37933 -0.36927 -0.36070 -0.35654 -0.34207 -0.34139 -0.33106 -0.32708 -0.30650 -0.28816 -0.28315 -0.27699 -0.27493 -0.27079 -0.24437 -0.23844 -0.22482 -0.20760 -0.06875 -0.06294 -0.05678 -0.04787 -0.03827 -0.03147 -0.00467 0.00522 0.05313 0.07054 0.07863 0.09871 0.11309 0.12304 0.13293 0.13659 0.14443 0.15010 0.15536 0.18789 0.19173 0.20349 0.21195 0.22676 0.23968 0.25581 0.26237 0.27433 0.28074 0.29177 0.30291 0.31349 0.32220 0.32703 0.33432 0.33974 0.34409 0.34623 0.35337 0.36294 0.36582 0.37322 0.37403 0.38061 0.38439 0.39319 0.39393 0.39859 0.41081 0.41510 0.42552 0.44193 0.45314 0.45583 0.48279 0.50174 0.50597 0.51523 0.53535 0.54487 0.56971 0.57261 0.59373 0.59606 0.60481 0.61728 0.63480 0.63994 0.66781 0.67265 0.68271 0.69485 0.69828 0.72287 0.72680 0.74874 0.75408 0.77896 0.79534 0.81282 0.81758 0.86430 0.87599 0.88600 0.90743 0.92754 0.93438 0.95663 0.96454 0.98418 1.00430 1.03298 1.04659 1.08598 1.09561 1.13590 1.15045 1.16591 1.20137 1.24311 1.25585 1.31851 1.39079 1.42895 1.72167 1.79802 5.86108 5.86535 5.87603 5.89375 5.89557 5.89594 5.90182 5.90780 5.91248 8.76879 8.79653 8.85969 22.21867 22.26376 22.48178 22.48794 22.54972 22.55554 22.60457 22.61751 22.63899 22.67290 22.74014 22.75399 41.49877 41.56069 217.66369 217.69764 217.77105 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 O C C C C C C C C C C C C H H H H H H H -0.015007 -0.048658 -0.052199 -0.274272 -0.414367 0.206310 0.518559 0.215030 -0.318638 -0.304963 -0.297263 -0.333738 -0.225216 -0.197561 -0.221608 -0.082035 -0.109033 0.268426 0.261021 0.254031 0.262317 0.280920 0.257614 0.370328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C C C C C C C C -0.015007 -0.048658 -0.052199 -0.274272 -0.044039 0.206310 0.518559 0.215030 -0.050212 -0.304963 -0.036242 -0.079707 0.037101 0.083359 0.036007 -0.082035 -0.109033 0.00000 -8.36150206e-01 -7.35771130e-01 2.80366638e-01 2.56662744e+02 9.84425213e-01 1.46287293e+02 1.26804320e+01 -6.98463457e+00 1.05046776e+02 -6.6489 -3.8509 -0.0033 -0.0026 -0.0022 3.2052 24.3920 27.7073 41.1036 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 24.3659 27.6706 41.0844 104.4887 116.2602 147.0926 164.9739 199.2481 205.0518 225.0924 265.5905 294.4238 324.7049 336.8086 366.9322 370.2555 394.6372 438.4510 441.6234 455.8163 505.7050 543.4146 554.4090 571.0702 630.5085 646.2897 679.6969 691.1169 716.8297 755.8439 805.3116 809.4172 824.3617 832.0582 861.0237 879.8207 935.0686 936.3909 1027.3900 1064.4069 1080.4871 1081.8762 1137.5354 1142.2557 1175.9665 1226.3232 1245.4554 1259.6284 1276.8873 1362.2889 1384.4257 1386.9840 1394.0292 1454.9926 1487.2926 1576.8285 1584.7649 1596.4174 1608.7588 3145.9805 3155.3911 3167.1382 3178.5235 3183.9247 3188.4070 3586.3038 9.7381 8.5044 8.5627 8.2539 9.3464 19.0691 5.9250 7.6499 9.7608 9.0520 7.8268 4.2401 1.5097 4.3358 12.4488 7.2870 7.7405 3.3248 4.0130 4.4007 5.7384 4.4679 7.7337 5.0668 6.2597 6.9500 6.7068 4.0570 4.1728 6.4069 1.3995 1.5157 1.4731 6.3013 1.3908 7.5911 1.3440 1.3355 4.2048 2.1961 2.3887 2.0569 1.2068 1.3067 2.7488 2.8343 1.3623 1.9034 1.8438 4.9830 6.1551 7.1249 4.1822 2.6792 2.9853 7.9466 7.2821 7.5532 8.0061 1.0927 1.0887 1.0894 1.0965 1.0936 1.0973 1.0665 0.0034 0.0038 0.0085 0.0531 0.0744 0.2431 0.0950 0.1789 0.2418 0.2702 0.3253 0.2166 0.0938 0.2898 0.9875 0.5886 0.7103 0.3766 0.4611 0.5387 0.8646 0.7774 1.4006 0.9736 1.4662 1.7104 1.8256 1.1417 1.2633 2.1566 0.5348 0.5851 0.5898 2.5703 0.6075 3.4621 0.6924 0.6900 2.6149 1.4659 1.6430 1.4184 0.9201 1.0045 2.2396 2.5113 1.2450 1.7794 1.7712 5.4486 6.9507 8.0756 4.7885 3.3418 3.8908 11.6413 10.7755 11.3415 12.2082 6.3718 6.3862 6.4384 6.5268 6.5316 6.5722 8.0815 0.4544 0.0681 0.0260 0.8530 0.1525 0.1282 0.3403 0.3730 0.6796 4.6487 0.3313 18.5396 90.6378 16.7940 11.2785 8.0100 1.6056 6.5000 7.9920 14.6787 8.2840 9.8308 5.3393 11.6879 11.3554 10.2184 13.1315 4.8090 15.7710 42.8371 46.5648 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