Gaussian 09 GINC-KIMIK2023 CBGUSER 000114838 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 261.91899999999987 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29825.inp" -scrdir="/scratch/" chk=000114838.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 14 7 8 9 10 6 7 9 8 10 11 12 13 14 12 15 16 14 17 18 1.7202 1.7202 1.7202 1.7202 1.4409 1.4333 1.4333 1.4333 1.4333 1.3769 1.3769 1.3769 1.3769 1.412 1.0933 1.0933 1.412 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 12 8 8 11 9 9 14 10 10 13 5 5 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 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 12 15 15 11 16 16 14 17 17 13 18 18 117.8175 117.8173 124.3652 117.8184 117.8186 124.363 122.4212 115.1492 122.4296 122.4198 115.1504 122.4298 122.4211 115.1494 122.4296 122.4194 115.1509 122.4297 119.7527 121.158 119.0893 119.7521 121.1581 119.0898 119.7527 121.1581 119.0893 119.7522 121.1584 119.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 15 15 9 9 17 17 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 12 15 12 15 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 18 -0.0105 179.9897 179.9853 -0.0145 -179.9785 0.0133 0.026 -179.9821 -179.9791 0.0117 0.0164 -179.9928 -179.9915 0.0019 0.0083 -179.9983 -179.9855 0.0083 0.0147 -179.9915 179.9854 -0.0098 -0.007 179.9978 179.9985 0.0003 0.0047 -179.9935 179.9898 -0.0073 -0.0017 -179.9987 179.996 -0.0032 0.0018 -179.9974 -0.0022 179.996 179.9931 -0.0087 -0.0052 179.994 179.9919 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5141 LenP2D= 16509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01629 0.01631 0.01645 0.01904 0.01906 0.01939 0.01962 0.01982 0.01997 0.02131 0.02133 0.02159 0.02181 0.02254 0.02265 0.14671 0.16000 0.16000 0.16000 0.16517 0.22441 0.22532 0.24432 0.25000 0.25000 0.25000 0.25000 0.25065 0.28920 0.32841 0.33567 0.33567 0.33567 0.34429 0.34430 0.34430 0.34582 0.37754 0.38568 0.38885 0.39974 0.42729 0.45444 0.47764 0.47987 0.49124 0.51567 0.78378 RFO step: Lambda=-1.95730867D-06. 1 2 0.00059591 0.00000025 0.00000019 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.44899 3.44899 3.44899 3.44899 2.82543 2.72988 2.72988 2.72977 2.72977 2.63025 2.63023 2.63025 2.63023 2.66856 2.06451 2.06451 2.66856 2.06451 2.06451 2.04505 2.04505 2.19308 2.04519 2.04519 2.19281 2.18092 1.96304 2.13922 2.18074 1.96323 2.13922 2.18092 1.96304 2.13922 2.18074 1.96323 2.13922 2.09887 2.09124 2.09307 2.09882 2.09127 2.09310 2.09887 2.09124 2.09307 2.09882 2.09127 2.09310 -0.00030 3.14130 3.14128 -0.00031 -3.14120 0.00025 0.00041 -3.14132 -3.14119 0.00025 0.00038 -3.14136 -3.14136 0.00015 0.00023 -3.14145 -3.14134 0.00017 0.00026 -3.14142 3.14142 -0.00015 -0.00004 3.14157 3.14158 -0.00005 0.00006 -3.14157 3.14143 -0.00015 -0.00003 3.14158 3.14157 -0.00006 0.00005 -3.14158 -0.00012 3.14151 3.14145 -0.00010 -0.00013 3.14151 3.14145 -0.00010 0.00002 0.00001 0.00002 0.00001 0.00080 -0.00010 -0.00009 0.00004 0.00004 0.00011 0.00014 0.00011 0.00014 0.00008 -0.00003 -0.00003 0.00008 -0.00003 -0.00003 -0.00005 -0.00005 0.00009 -0.00016 -0.00016 0.00032 -0.00024 0.00014 0.00009 -0.00008 0.00000 0.00008 -0.00024 0.00014 0.00009 -0.00008 0.00000 0.00008 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 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 0.00031 0.00031 0.00031 0.00031 0.00006 -0.00030 -0.00030 -0.00030 -0.00030 -0.00008 -0.00008 -0.00008 -0.00008 0.00012 -0.00004 -0.00004 0.00012 -0.00004 -0.00004 -0.00014 -0.00014 0.00028 -0.00014 -0.00014 0.00027 -0.00014 -0.00020 0.00034 -0.00015 -0.00020 0.00034 -0.00014 -0.00020 0.00034 -0.00015 -0.00020 0.00034 -0.00020 0.00002 0.00018 -0.00021 0.00003 0.00018 -0.00020 0.00002 0.00018 -0.00021 0.00003 0.00018 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 0.00011 0.00009 0.00011 0.00009 0.00214 -0.00013 -0.00013 0.00023 0.00023 0.00022 0.00030 0.00022 0.00030 0.00003 -0.00006 -0.00006 0.00003 -0.00006 -0.00006 -0.00012 -0.00012 0.00024 -0.00058 -0.00058 0.00115 -0.00085 0.00055 0.00030 -0.00023 -0.00007 0.00030 -0.00085 0.00055 0.00030 -0.00023 -0.00007 0.00030 -0.00004 0.00027 -0.00023 0.00014 0.00018 -0.00032 -0.00004 0.00027 -0.00023 0.00014 0.00018 -0.00032 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00042 0.00040 0.00042 0.00040 0.00220 -0.00043 -0.00042 -0.00007 -0.00007 0.00014 0.00021 0.00014 0.00021 0.00015 -0.00010 -0.00010 0.00015 -0.00010 -0.00010 -0.00026 -0.00026 0.00052 -0.00071 -0.00071 0.00142 -0.00099 0.00035 0.00064 -0.00038 -0.00027 0.00065 -0.00099 0.00035 0.00064 -0.00038 -0.00027 0.00065 -0.00025 0.00029 -0.00005 -0.00007 0.00021 -0.00014 -0.00025 0.00029 -0.00005 -0.00007 0.00021 -0.00014 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 3.44940 3.44939 3.44940 3.44939 2.82763 2.72945 2.72945 2.72970 2.72970 2.63039 2.63044 2.63039 2.63044 2.66871 2.06442 2.06442 2.66871 2.06442 2.06442 2.04479 2.04479 2.19360 2.04448 2.04447 2.19424 2.17993 1.96339 2.13986 2.18036 1.96296 2.13986 2.17993 1.96339 2.13986 2.18036 1.96296 2.13986 2.09863 2.09154 2.09302 2.09875 2.09147 2.09296 2.09863 2.09154 2.09302 2.09875 2.09147 2.09296 -0.00032 3.14127 3.14128 -0.00032 -3.14117 0.00026 0.00041 -3.14134 -3.14120 0.00025 0.00040 -3.14133 -3.14133 0.00018 0.00026 -3.14141 -3.14132 0.00018 0.00027 -3.14141 3.14142 -0.00016 -0.00003 3.14158 3.14158 -0.00006 0.00005 -3.14158 3.14144 -0.00014 -0.00003 3.14158 3.14156 -0.00007 0.00005 -3.14158 -0.00013 3.14150 3.14144 -0.00011 -0.00013 3.14150 3.14145 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000798 0.000109 0.002486 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806167e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 14 7 8 9 10 6 7 9 8 10 11 12 13 14 12 15 16 14 17 18 1.8251 1.8251 1.8251 1.8251 1.4952 1.4446 1.4446 1.4445 1.4445 1.3919 1.3919 1.3919 1.3919 1.4121 1.0925 1.0925 1.4121 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 12 8 8 11 9 9 14 10 10 13 5 5 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 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 12 15 15 11 16 16 14 17 17 13 18 18 117.1729 117.173 125.6541 117.1806 117.1806 125.6388 124.9577 112.4742 122.5682 124.9474 112.4845 122.5681 124.9577 112.4741 122.5682 124.9474 112.4846 122.5681 120.2566 119.8194 119.924 120.2536 119.8209 119.9255 120.2566 119.8194 119.924 120.2536 119.8209 119.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 15 15 9 9 17 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 12 15 12 15 11 16 11 16 14 17 14 17 13 18 13 18 8 16 8 16 10 18 10 -0.017 179.9833 179.9822 -0.0175 -179.9774 0.0145 0.0235 -179.9846 -179.9772 0.0141 0.0219 -179.9868 -179.9864 0.0085 0.0133 -179.9918 -179.9856 0.0097 0.0147 -179.99 179.9903 -0.0085 -0.0025 179.9986 179.9992 -0.0031 0.0037 -179.9986 179.9906 -0.0084 -0.0016 179.9994 179.9988 -0.0037 0.003 -179.9995 -0.007 179.9953 179.9918 -0.0059 -0.0074 179.9951 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.91899999999987 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.207905 0.000000 2.811489 6.814839 0.000000 6.814838 2.811288 6.207910 0.000000 2.767153 4.074554 2.767156 4.074556 0.000000 4.074565 2.767128 4.074565 2.767125 1.440900 0.000000 1.720181 4.495392 3.176024 5.228398 1.433305 2.461317 0.000000 4.495393 1.720178 5.228436 3.175921 2.461324 1.433300 2.778640 0.000000 3.176025 5.228405 1.720178 4.495400 1.433314 2.461321 2.535351 3.761484 0.000000 5.228437 3.175929 4.495393 1.720181 2.461327 1.433300 3.761480 2.535308 2.778644 0.000000 2.620711 3.953977 4.551703 5.429809 2.463125 2.846318 1.376928 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22402 0.97468 1.00924 1.09063 0.92425 1.78280 1.80440 1.80191 0.22836 0.22681 0.22756 0.67673 0.94869 0.91110 0.51447 0.92074 0.95298 0.74382 1.22402 0.97468 1.00924 1.09063 0.92426 1.78280 1.80441 1.80191 0.22836 0.22681 0.22756 0.67672 0.94870 0.91110 0.51445 0.92075 0.95298 0.74382 1.22402 0.97468 1.00924 1.09063 0.92425 1.78280 1.80440 1.80191 0.22836 0.22681 0.22756 0.67673 0.94869 0.91110 0.51446 0.92075 0.95298 0.74382 1.22402 0.97468 1.00924 1.09063 0.92426 1.78280 1.80440 1.80191 0.22836 0.22681 0.22756 0.67673 0.94869 0.91110 0.51446 0.92074 0.95298 1.17427 0.81380 0.74907 0.41130 0.90179 0.90995 0.81706 -0.45871 -0.21180 0.19231 1.17427 0.81380 0.74907 0.41128 0.90179 0.90996 0.81706 -0.45871 -0.21179 0.19231 1.17431 0.81382 0.74283 0.68828 0.80281 0.96009 0.84739 -0.04182 0.16870 0.26399 1.17431 0.81382 0.74283 0.68827 0.80281 0.96010 0.84739 -0.04186 0.16874 0.26399 1.17431 0.81382 0.74283 0.68827 0.80281 0.96009 0.84739 -0.04184 0.16873 0.26399 1.17431 0.81382 0.74283 0.68827 0.80281 0.96010 0.84739 -0.04184 0.16872 0.26399 1.17435 0.81404 0.75338 0.50907 0.92290 0.93720 0.77161 0.04655 0.08509 0.21878 1.17435 0.81404 0.75338 0.50907 0.92291 0.93719 0.77161 0.04658 0.08507 0.21878 1.17435 0.81404 0.75338 0.50907 0.92291 0.93719 0.77161 0.04657 0.08507 0.21878 1.17435 0.81404 0.75338 0.50907 0.92290 0.93720 0.77161 0.04655 0.08509 0.21878 0.51087 0.22304 0.51087 0.22304 0.51087 0.22304 0.51087 0.22304 -0.0001 0.0000 -0.0002 0.0002 -114.9795 -92.9091 -109.6340 0.0012 0.0000 0.0008 -9.1386 12.9318 -3.7931 0.0012 0.0000 0.0008 -0.0002 0.0035 -0.0048 0.0009 0.0013 -0.0020 0.0002 0.0013 -0.0050 0.0001 -3322.2552 -1602.9406 -118.9085 0.0356 0.0135 0.0511 0.0315 0.0147 0.0207 -872.3273 -587.5034 -350.2807 0.0085 0.0040 0.0118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.431413 0.000000 3.064736 7.124000 0.000000 7.123999 3.063330 6.431413 0.000000 2.905040 4.249059 2.905040 4.249059 0.000000 4.249102 2.904862 4.249102 2.904861 1.495153 0.000000 1.825126 4.629675 3.347893 5.413647 1.444589 2.508995 0.000000 4.629640 1.825128 5.413874 3.347229 2.509050 1.444533 2.814722 0.000000 3.347893 5.413648 1.825126 4.629675 1.444588 2.508995 2.570304 3.811616 0.000000 5.413874 3.347229 4.629640 1.825128 2.509050 1.444533 3.811617 2.570030 2.814722 0.000000 2.685246 4.036510 4.738873 5.615406 2.487737 2.880926 1.391868 2.431450 3.837184 4.324034 0.000000 4.036412 2.685398 5.615929 4.738185 2.881035 2.487676 2.431497 1.391855 4.324186 3.836965 1.412141 0.000000 4.738873 5.615407 2.685246 4.036510 2.487737 2.880927 3.837184 4.324034 1.391867 2.431450 4.974776 5.171266 0.000000 5.615928 4.738186 4.036412 2.685398 2.881035 2.487676 4.324185 3.836965 2.431497 1.391855 5.171265 4.974665 1.412141 0.000000 2.734472 4.855016 5.341118 6.679201 3.470944 3.973403 2.154793 3.418455 4.722004 5.416469 1.092494 2.174142 5.946671 6.236625 0.000000 4.854866 2.734750 6.679763 5.340291 3.973512 3.470891 3.418503 2.154798 5.416620 4.721745 2.174159 1.092494 6.236601 5.946513 2.502149 0.000000 5.341118 6.679202 2.734472 4.855016 3.470944 3.973403 4.722004 5.416470 2.154794 3.418455 5.946671 6.236625 1.092494 2.174142 6.868521 7.309978 0.000000 6.679762 5.340292 4.854866 2.734750 3.973511 3.470891 5.416620 4.721745 3.418503 2.154798 6.236601 5.946513 2.174159 1.092494 7.309978 6.868295 2.502149 0.000000 0.6719702 0.3188223 0.2162300 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= 171 171 174 174 174 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5099 LenP2D= 16299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 171 171 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.56685216749 -2222.59121442901 -0.024362261515 -2222.77178231322 -0.180567884214 -2222.76654811906 0.005234194159 -2222.78600741332 -0.019459294253 -2222.79527985184 -0.009272438525 -2222.79533030573 -0.000050453886 -2222.79533279977 -0.000002494041 -2222.79533714628 -0.000004346514 -2222.79533769832 -0.000000552042 -2222.79533768232 0.000000016004 -2222.79533770314 -0.000000020819 -2222.79533770627 -0.000000003131 -2222.79533770661 -0.000000000338 -2222.79533770665 -0.000000000042 -2222.79533770665 -0.000000000001 -2222.79533771 16 2.216937612025e+03 -7.820409532337e+03 2.101671794379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99196333e-05 1.28603563e-06 -7.96235317e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.047538984 -0.024593944 0.000025437 -0.047542301 -0.024611655 -0.000012792 0.047543698 0.024588996 -0.000024563 -0.047537324 0.024617050 0.000015201 0.008536963 0.000004273 -0.000005274 -0.008532796 -0.000000975 0.000002042 -0.024235560 0.006865728 -0.000008566 0.024235910 0.006861348 0.000001805 -0.024238932 -0.006869230 0.000009307 0.024233639 -0.006863644 -0.000002611 -0.009868328 -0.012293689 0.000001858 0.009867256 -0.012295162 -0.000005350 -0.009871697 0.012294969 0.000000042 0.009870624 0.012296132 0.000001453 0.001714974 0.001499091 0.000000080 -0.001715033 0.001498024 0.000002432 0.001715114 -0.001498460 0.000000814 -0.001715191 -0.001498851 -0.000001317 0.047543698 0.016755552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.82401383208 -2222.82408554880 -0.000071716722 -2222.82405356435 0.000031984451 -2222.82410082148 -0.000047257127 -2222.82410176409 -0.000000942610 -2222.82410184983 -0.000000085742 -2222.82410184958 0.000000000257 -2222.82410185046 -0.000000000889 -2222.82410185051 -0.000000000051 -2222.82410185053 -0.000000000015 -2222.82410185 10 2.215740225971e+03 -7.733520881042e+03 2.058865349602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717679 -100.717679 -100.717670 -100.717669 -9.995292 -9.995286 -9.995277 -9.995244 -9.981059 -9.980916 -9.944188 -9.944168 -9.943869 -9.943867 -9.196889 -9.196877 -9.196865 -9.196842 -7.023089 -7.023085 -7.023081 -7.023077 -7.008911 -7.008908 -7.008903 -7.008900 -7.008005 -7.007996 -7.007990 -7.007982 -0.858184 -0.820967 -0.820764 -0.798139 -0.771544 -0.749426 -0.720499 -0.695889 -0.659144 -0.607348 -0.601950 -0.535763 -0.503541 -0.488436 -0.483014 -0.445505 -0.428037 -0.419786 -0.405427 -0.404715 -0.394384 -0.374136 -0.354721 -0.353860 -0.348668 -0.347835 -0.318063 -0.313390 -0.304076 -0.291777 -0.276263 -0.264580 -0.255621 -0.253156 -0.252834 -0.211036 -0.108925 -0.084702 -0.055365 -0.044756 -0.039475 -0.027204 -0.016948 0.010945 0.094532 0.096532 0.113064 0.132814 0.143854 0.166161 0.174394 0.180932 0.192932 0.201100 0.214742 0.226512 0.236073 0.267901 0.287534 0.295533 0.298567 0.308977 0.320409 0.321508 0.332398 0.334299 0.340987 0.342697 0.355011 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97498 1.00966 1.09461 0.92255 1.78168 1.80327 1.80230 0.22901 0.22710 0.22778 0.65472 0.93206 0.91300 0.56085 0.93318 0.96953 0.74385 1.22399 0.97498 1.00966 1.09461 0.92256 1.78167 1.80328 1.80230 0.22901 0.22710 0.22778 0.65466 0.93213 0.91299 0.56079 0.93323 0.96953 0.74385 1.22399 0.97498 1.00966 1.09461 0.92255 1.78168 1.80328 1.80230 0.22901 0.22710 0.22778 0.65471 0.93207 0.91300 0.56084 0.93319 0.96953 0.74385 1.22399 0.97498 1.00966 1.09461 0.92256 1.78167 1.80328 1.80230 0.22901 0.22710 0.22778 0.65467 0.93211 0.91299 0.56080 0.93321 0.96953 1.17434 0.81384 0.74751 0.47010 0.87501 0.90351 0.81507 -0.44633 -0.20532 0.20614 1.17434 0.81384 0.74752 0.47003 0.87503 0.90355 0.81506 -0.44644 -0.20529 0.20615 1.17446 0.81385 0.73849 0.73842 0.75910 0.94430 0.83288 -0.01756 0.12915 0.25702 1.17446 0.81385 0.73849 0.73840 0.75909 0.94434 0.83288 -0.01765 0.12931 0.25702 1.17446 0.81385 0.73849 0.73842 0.75909 0.94431 0.83288 -0.01759 0.12918 0.25702 1.17446 0.81385 0.73849 0.73840 0.75910 0.94434 0.83288 -0.01763 0.12929 0.25702 1.17437 0.81405 0.75581 0.51244 0.91989 0.93673 0.76556 0.03463 0.08466 0.22134 1.17437 0.81405 0.75581 0.51245 0.91990 0.93673 0.76556 0.03466 0.08468 0.22133 1.17437 0.81405 0.75581 0.51244 0.91989 0.93673 0.76556 0.03466 0.08464 0.22134 1.17437 0.81405 0.75581 0.51245 0.91989 0.93674 0.76556 0.03464 0.08470 0.22133 0.50990 0.21940 0.50990 0.21940 0.50990 0.21940 0.50990 0.21940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H -0.004122 -0.004106 -0.004122 -0.004106 0.646117 0.646197 -0.370109 -0.370198 -0.370109 -0.370199 -0.219479 -0.219538 -0.219479 -0.219538 0.270697 0.270699 0.270697 0.270699 0.00000 -1.87308866e-04 1.33287385e-07 -1.91332251e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 0.0000 0.0000 0.0005 -117.8129 -91.7096 -110.4659 0.0013 0.0001 0.0005 -11.1501 14.9532 -3.8031 0.0013 0.0001 0.0005 -0.0149 0.0031 0.0037 0.0007 0.0013 0.0012 -0.0016 0.0012 0.0002 -0.0006 -3564.8374 -1718.9569 -120.3459 0.0404 0.0161 0.0542 0.0256 0.0172 0.0183 -925.3170 -630.0820 -373.6774 0.0057 0.0053 0.0131 0 -2222.8241019 4.725E-9 2.359E-4 -8.2898442,11.1173229,-2.8274787,0.0009966,0.0000487,0.000407 C01 [X(C10H4Cl4)] -0.0001873 0.0000001 -0.0000191 @ 0.000031820 0.000106713 0.000000265 -0.000014634 0.000021906 -0.000000330 0.000031884 -0.000106703 -0.000000003 -0.000014599 -0.000021899 0.000000312 0.001185697 -0.000000185 -0.000000986 -0.001175256 0.000000143 0.000000200 -0.000163963 -0.000007709 -0.000000241 0.000153781 -0.000028148 -0.000000573 -0.000164016 0.000007782 -0.000000003 0.000153758 0.000028094 0.000000558 0.000064780 -0.000119772 0.000000351 -0.000077075 -0.000125633 0.000000219 0.000064769 0.000119792 0.000000204 -0.000077017 0.000125623 -0.000000315 -0.000044806 0.000009970 0.000000120 0.000044832 0.000009493 0.000000116 -0.000044796 -0.000009977 0.000000001 0.000044840 -0.000009491 0.000000107 261.91899999999987 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000114838 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.91899999999987 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26329.inp" -scrdir="/scratch/" chk=000114838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001186 0.000236 0.002086 0.000706 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.481897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.0912141021 180 400 180 66 66 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.431412 0.000000 3.064735 7.123999 0.000000 7.123999 3.063330 6.431413 0.000000 2.905040 4.249059 2.905040 4.249059 0.000000 4.249102 2.904861 4.249102 2.904862 1.495153 0.000000 1.825125 4.629675 3.347893 5.413648 1.444589 2.508996 0.000000 4.629639 1.825128 5.413873 3.347230 2.509050 1.444533 2.814722 0.000000 3.347892 5.413647 1.825126 4.629675 1.444587 2.508995 2.570304 3.811616 0.000000 5.413873 3.347229 4.629640 1.825129 2.509050 1.444533 3.811617 2.570030 2.814722 0.000000 2.685246 4.036509 4.738873 5.615406 2.487737 2.880926 1.391867 2.431449 3.837183 4.324033 0.000000 4.036412 2.685397 5.615929 4.738186 2.881036 2.487677 2.431498 1.391855 4.324186 3.836965 1.412141 0.000000 4.738873 5.615407 2.685247 4.036510 2.487737 2.880927 3.837185 4.324034 1.391868 2.431450 4.974776 5.171267 0.000000 5.615929 4.738186 4.036412 2.685398 2.881035 2.487677 4.324186 3.836965 2.431498 1.391855 5.171265 4.974666 1.412141 0.000000 2.734472 4.855016 5.341117 6.679201 3.470944 3.973403 2.154793 3.418455 4.722003 5.416469 1.092494 2.174142 5.946672 6.236625 0.000000 4.854865 2.734749 6.679762 5.340291 3.973512 3.470891 3.418503 2.154798 5.416619 4.721745 2.174158 1.092493 6.236601 5.946512 2.502149 0.000000 5.341117 6.679201 2.734472 4.855016 3.470943 3.973403 4.722004 5.416469 2.154794 3.418455 5.946671 6.236625 1.092493 2.174142 6.868521 7.309978 0.000000 6.679762 5.340292 4.854866 2.734750 3.973511 3.470892 5.416620 4.721746 3.418504 2.154799 6.236601 5.946513 2.174158 1.092494 7.309978 6.868295 2.502149 0.000000 C10H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8s11;s9;s10s13;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.6719702 0.3188223 0.2162300 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= 5886 NPrTT= 28268 LenC2= 5099 LenP2D= 16299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 171 171 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.62333358132 -2222.63083401770 -0.007500436383 -2222.79861014710 -0.167776129401 -2222.79556667315 0.003043473946 -2222.81072657170 -0.015159898550 -2222.82383467681 -0.013108105107 -2222.82386889810 -0.000034221290 -2222.82387361981 -0.000004721713 -2222.82410128577 -0.000227665956 -2222.82410173030 -0.000000444527 -2222.82410102831 0.000000701990 -2222.82410183329 -0.000000804980 -2222.82410185126 -0.000000017972 -2222.82410185154 -0.000000000282 -2222.82410185156 -0.000000000022 -2222.82410185156 0.000000000000 -2222.82410185 16 2.215740227608e+03 -7.733520920517e+03 2.058865376955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 939524096 MDV= 806715668 LenX= 806715668 LenY= 806682827 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660743. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 6.80D+02 2.00D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 1.34D+02 2.67D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 1.68D+00 2.80D-01. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 3.48D-03 1.23D-02. 54 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 2.09D-06 3.17D-04. 17 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 1.46D-10 2.04D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 1.31D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.730 0.000 176.247 -0.002 0.000 51.624 490.594 0.000 375.408 -0.004 -0.004 74.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815.200S Wed Oct 4 03:27:41 2017 -100.71768 -100.71768 -100.71767 -100.71767 -9.99529 -9.99529 -9.99528 -9.99524 -9.98106 -9.98092 -9.94419 -9.94417 -9.94387 -9.94387 -9.19689 -9.19688 -9.19686 -9.19684 -7.02309 -7.02309 -7.02308 -7.02308 -7.00891 -7.00891 -7.00890 -7.00890 -7.00801 -7.00800 -7.00799 -7.00798 -0.85818 -0.82097 -0.82076 -0.79814 -0.77154 -0.74943 -0.72050 -0.69589 -0.65914 -0.60735 -0.60195 -0.53576 -0.50354 -0.48844 -0.48301 -0.44550 -0.42804 -0.41979 -0.40543 -0.40471 -0.39438 -0.37414 -0.35472 -0.35386 -0.34867 -0.34784 -0.31806 -0.31339 -0.30408 -0.29178 -0.27626 -0.26458 -0.25562 -0.25316 -0.25283 -0.21104 -0.10892 -0.08470 -0.05536 -0.04476 -0.03948 -0.02720 -0.01695 0.01095 0.09453 0.09653 0.11306 0.13281 0.14385 0.16616 0.17439 0.18093 0.19293 0.20110 0.21474 0.22651 0.23607 0.26790 0.28753 0.29553 0.29857 0.30898 0.32041 0.32151 0.33240 0.33430 0.34099 0.34270 0.35501 0.36802 0.37143 0.38806 0.39547 0.40584 0.40708 0.40970 0.41407 0.42034 0.46971 0.48080 0.48969 0.50436 0.51902 0.56553 0.57469 0.58284 0.59477 0.60794 0.61672 0.64836 0.65899 0.67074 0.67579 0.67587 0.68447 0.70615 0.71084 0.73715 0.74757 0.76707 0.79962 0.83172 0.87684 0.92883 0.93094 0.94986 0.97242 0.98293 0.99899 1.02322 1.08405 1.11523 1.12932 1.13566 1.15818 1.16306 1.20247 1.21322 1.36992 1.39716 5.84864 5.85015 5.86455 5.87080 5.87401 5.88316 5.88337 5.89269 5.90546 5.91004 5.99355 6.01015 8.72954 8.81798 8.86775 8.91106 22.19040 22.45783 22.53231 22.55373 22.55783 22.61485 22.64165 22.67222 22.73573 22.74201 217.62871 217.72414 217.77234 217.82066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H -0.004122 -0.004106 -0.004122 -0.004106 0.646117 0.646197 -0.370110 -0.370198 -0.370109 -0.370198 -0.219478 -0.219539 -0.219480 -0.219538 0.270696 0.270699 0.270697 0.270699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl C C C C C C C C C C -0.004122 -0.004106 -0.004122 -0.004106 0.646117 0.646197 -0.370110 -0.370198 -0.370109 -0.370198 0.051219 0.051160 0.051217 0.051161 0.00000 1.85309429e-04 -1.30916577e-07 1.92109216e-05 2.23729643e+02 2.12303627e-05 1.76247375e+02 -1.69038458e-03 -3.05641588e-04 5.16237706e+01 -12.1050 -5.4285 0.0011 0.0025 0.0030 3.7425 7.1696 26.2219 79.6811 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 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 -12.0916 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