Gaussian 09 GINC-KIMIK2021 CBGUSER 000188443 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.59899999999993 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16586.inp" -scrdir="/scratch/" chk=000188443.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 000188443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 11 11 5 11 12 6 7 8 9 13 10 14 10 15 1.7213 1.7497 1.816 1.1951 1.4178 1.4115 1.0166 1.4185 1.4009 1.3855 1.3971 1.0876 1.4007 1.0912 1.401 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 4 4 6 2 2 5 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 6 7 7 5 8 8 9 13 13 10 14 14 10 15 15 8 9 9 3 4 4 92.926 115.5785 121.9363 122.4852 113.164 126.0967 120.7393 110.6979 127.8755 121.4266 118.1476 121.2666 120.5858 116.9609 121.9706 121.0686 120.0902 119.9963 119.9135 118.6088 118.7557 122.6355 125.871 107.6336 126.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 11 11 12 12 5 5 12 12 4 4 7 7 4 4 6 6 2 2 5 5 5 5 13 13 6 6 14 14 7 7 15 15 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 3 4 6 7 6 7 2 3 2 3 2 8 2 8 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 8 0.0338 -179.9795 -179.9199 -0.0475 -0.0279 179.9782 179.9751 -0.0188 0.0509 179.9223 -179.9521 -0.0807 -0.0109 -179.9986 179.9833 -0.0044 -179.9965 -0.0063 0.01 -179.9997 -179.9887 0.0126 -0.0033 179.998 -0.0082 179.9947 -179.9985 0.0044 -179.9953 0.0052 0.0035 -179.996 -179.999 0.0006 -0.0018 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3098 LenP2D= 10705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.26D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01081 0.01497 0.01705 0.01789 0.01873 0.02077 0.02091 0.02095 0.02108 0.02147 0.02192 0.04580 0.11929 0.14845 0.16001 0.16022 0.16046 0.22290 0.23107 0.23933 0.24820 0.24998 0.25398 0.25768 0.26925 0.31420 0.34562 0.34748 0.35155 0.38487 0.41586 0.42118 0.42904 0.44664 0.45099 0.45777 0.46074 0.51374 0.87723 RFO step: Lambda=-7.83317715D-07. 1 2 0.00034421 0.00000022 0.00000316 0.00000315 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.44301 3.43306 3.58275 2.35167 2.65876 2.63951 1.93030 2.68881 2.66452 2.65697 2.66933 2.06864 2.66492 2.06484 2.66590 2.06559 1.56968 2.06870 2.14906 2.06542 1.96686 2.21116 2.10517 1.94945 2.22054 2.11320 2.07467 2.11366 2.09486 2.04758 2.12433 2.11128 2.08555 2.10045 2.09718 2.06892 2.07406 2.14021 2.18862 1.87009 2.22448 0.00010 -3.14153 -3.14133 -0.00015 -0.00011 3.14151 3.14151 -0.00005 0.00017 3.14135 -3.14145 -0.00027 -0.00002 -3.14158 3.14155 -0.00001 3.14159 -0.00001 0.00002 -3.14158 -3.14156 0.00003 -0.00001 3.14158 -0.00002 3.14158 3.14159 0.00000 -3.14159 0.00002 0.00000 -3.14157 -3.14158 -0.00001 0.00001 3.14158 0.00003 -0.00018 0.00020 -0.00045 0.00013 0.00011 0.00000 0.00002 0.00001 0.00016 0.00007 0.00002 0.00008 0.00003 0.00010 0.00002 0.00005 0.00002 -0.00012 0.00010 -0.00003 -0.00005 0.00009 0.00007 0.00004 -0.00011 -0.00001 0.00000 0.00001 0.00009 -0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00005 0.00003 -0.00008 -0.00005 -0.00010 0.00015 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00061 0.00033 -0.00063 0.00019 0.00010 0.00001 0.00001 -0.00005 0.00005 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00017 -0.00078 0.00095 -0.00001 -0.00032 0.00033 0.00020 -0.00005 -0.00015 -0.00020 0.00002 0.00018 -0.00017 0.00006 0.00010 -0.00009 0.00003 0.00006 -0.00011 -0.00016 0.00027 -0.00035 -0.00002 0.00042 -0.00011 -0.00006 -0.00038 0.00016 0.00011 0.00008 0.00012 0.00008 -0.00018 0.00037 -0.00019 0.00037 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00029 -0.00033 0.00101 -0.00010 0.00029 -0.00003 -0.00003 -0.00005 0.00004 0.00031 0.00014 0.00003 0.00009 0.00010 0.00012 0.00008 0.00016 0.00032 -0.00029 -0.00002 -0.00004 -0.00006 0.00010 0.00006 0.00026 -0.00033 0.00007 -0.00004 -0.00003 0.00043 -0.00013 -0.00030 0.00009 0.00010 -0.00019 0.00019 0.00017 -0.00037 0.00000 -0.00051 0.00051 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00015 -0.00094 0.00134 -0.00073 0.00048 0.00007 -0.00001 -0.00004 -0.00002 0.00035 0.00015 0.00005 0.00009 0.00006 0.00012 0.00005 0.00017 0.00016 -0.00108 0.00092 -0.00005 -0.00038 0.00043 0.00026 0.00022 -0.00048 -0.00013 -0.00002 0.00015 0.00027 -0.00007 -0.00020 0.00000 0.00013 -0.00013 0.00009 0.00001 -0.00009 -0.00037 -0.00054 0.00091 -0.00014 -0.00008 -0.00034 0.00020 0.00014 0.00011 0.00011 0.00007 -0.00024 0.00032 -0.00020 0.00035 0.00003 -0.00002 0.00007 0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00002 3.44316 3.43212 3.58409 2.35094 2.65924 2.63958 1.93029 2.68877 2.66451 2.65732 2.66948 2.06869 2.66501 2.06491 2.66602 2.06564 1.56986 2.06886 2.14798 2.06634 1.96681 2.21078 2.10560 1.94971 2.22075 2.11272 2.07454 2.11364 2.09500 2.04785 2.12427 2.11107 2.08555 2.10058 2.09705 2.06900 2.07407 2.14011 2.18824 1.86955 2.22539 -0.00004 3.14157 3.14152 0.00006 0.00004 -3.14156 -3.14156 0.00002 -0.00007 -3.14152 3.14154 0.00008 0.00001 3.14159 -3.14157 0.00000 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000078 0.001961 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.272154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 11 11 5 11 12 6 7 8 9 13 10 14 10 15 1.822 1.8167 1.8959 1.2444 1.407 1.3968 1.0215 1.4229 1.41 1.406 1.4125 1.0947 1.4102 1.0927 1.4107 1.0931 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 5 11 4 4 6 2 2 5 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 6 7 7 5 8 8 9 13 13 10 14 14 10 15 15 8 9 9 3 4 4 89.9363 118.528 123.132 118.3401 112.6925 126.6903 120.6172 111.6952 127.2273 121.0774 118.8698 121.1038 120.0265 117.3175 121.7152 120.9673 119.4933 120.3472 120.1595 118.5401 118.835 122.6249 125.3985 107.148 127.4535 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002 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 11 11 6 6 11 11 12 12 5 5 12 12 4 4 7 7 4 4 6 6 2 2 5 5 5 5 13 13 6 6 14 14 7 7 15 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 3 4 6 7 6 7 2 3 2 3 2 8 2 8 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 0.0055 180.0034 180.0149 -0.0083 -0.0061 -180.0047 -180.0045 -0.0031 0.0099 -180.014 180.0084 -0.0155 -0.0013 180.0007 -180.0026 -0.0006 -180.0002 -0.0008 0.0014 180.0008 180.0017 0.0015 -0.0005 -180.0007 -0.0009 -180.0005 -180.0003 0.0001 -180.0 0.001 0.0002 180.0012 180.0007 -0.0003 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.59899999999993 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.510489 0.000000 7.705269 2.696246 0.000000 5.890986 2.615934 2.329594 0.000000 4.481594 2.613061 3.534458 1.417756 0.000000 3.959906 1.749716 3.763685 2.367347 1.418495 0.000000 3.996063 3.955894 4.809633 2.512510 1.400876 2.450706 0.000000 2.689588 2.820945 5.129717 3.668938 2.445635 1.385483 2.857010 0.000000 2.691822 4.519069 5.933677 3.746245 2.400159 2.785001 1.397067 2.457969 0.000000 1.721281 4.061127 6.046161 4.170227 2.760432 2.375169 2.424307 1.400749 1.401011 0.000000 6.513421 1.816028 1.195112 1.411451 2.393775 2.585317 3.731075 3.962919 4.778804 4.851051 0.000000 6.557885 3.603704 2.670231 1.016572 2.137341 3.318553 2.793828 4.548374 4.165161 4.848911 2.137023 0.000000 4.855400 4.783003 5.121321 2.808965 2.174172 3.443258 1.087640 3.944649 2.163583 3.413802 4.188597 2.683429 0.000000 2.847054 3.071458 5.658071 4.537921 3.445090 2.170575 3.948129 1.091235 3.444790 2.174982 4.563665 5.478607 5.035753 0.000000 2.830203 5.610722 6.918733 4.660100 3.396827 3.876991 2.161187 3.437677 1.092291 2.163849 5.790598 4.926143 2.496593 4.332952 0.000000 2.4879410 0.4599105 0.3881573 -9.98132 -9.97444 -9.96305 -9.93825 -9.93815 -9.93267 -9.19771 -7.73072 -7.02307 -7.00951 -7.00901 -5.75273 -5.74805 -5.74090 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22405 0.97432 1.00994 1.08772 0.92468 1.78498 1.80160 1.80247 0.22811 0.22695 0.22759 0.70478 0.91395 0.91735 0.55845 0.90657 0.96430 0.74106 1.22731 0.97825 1.00638 1.09128 0.85794 1.79050 1.79782 1.80846 0.21132 0.21004 0.20891 0.60792 0.70333 0.83254 0.24865 0.53159 0.87193 1.13244 0.85923 0.97755 0.81356 1.07592 1.27751 1.06118 0.17440 0.38578 0.35836 1.15913 0.83114 0.82279 0.73447 0.96484 0.98076 1.17724 0.10165 0.20600 0.47078 1.17432 0.81406 0.76401 0.24639 0.83003 0.92884 0.83837 -0.10073 -0.30857 0.18607 1.17425 0.81398 0.73920 0.68355 0.91463 0.89228 0.84670 0.02778 0.01324 0.28207 1.17431 0.81415 0.74915 0.51211 0.91126 0.93778 0.79581 0.03941 0.15889 0.24758 1.17430 0.81408 0.74765 0.51620 0.89776 0.95133 0.79658 -0.02560 0.16492 0.20312 1.17435 0.81412 0.75271 0.50156 0.93649 0.91129 0.78281 0.08291 -0.00315 0.22821 1.17435 0.81403 0.75304 0.60149 0.81037 0.94393 0.84982 -0.04575 0.00894 0.25566 1.17443 0.81418 0.78570 0.35484 0.89223 0.86057 0.79377 0.07795 0.19116 0.19234 0.48668 0.17486 0.51569 0.23583 0.51007 0.21705 0.51192 0.23072 1.7628 2.7968 -0.0006 3.3060 -94.4168 -66.3741 -79.4085 -3.2660 0.0037 0.0006 -14.3503 13.6924 0.6580 -3.2660 0.0037 0.0006 6.3080 62.1494 0.0070 -16.7222 33.5857 -0.0101 -20.3080 13.8998 0.0091 -0.0021 -2966.7767 -555.1135 -86.5068 7.9584 0.0582 -18.9877 0.0011 0.0114 0.0022 -499.4216 -454.6962 -127.5487 0.0067 -0.0042 -0.0867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.677778 0.000000 7.916658 2.806510 0.000000 6.007573 2.665895 2.369320 0.000000 4.609786 2.689986 3.595784 1.406955 0.000000 4.084402 1.816694 3.853832 2.355559 1.422860 0.000000 4.110142 4.040892 4.867793 2.517588 1.410005 2.460934 0.000000 2.786287 2.892717 5.244215 3.674908 2.463075 1.406007 2.866764 0.000000 2.790872 4.620766 6.026082 3.767576 2.430366 2.816702 1.412549 2.474679 0.000000 1.821961 4.150158 6.156085 4.186430 2.787870 2.405294 2.438768 1.410217 1.410733 0.000000 6.674201 1.895911 1.244449 1.396767 2.409892 2.624347 3.750374 4.024433 4.828765 4.911817 0.000000 6.695890 3.647541 2.639930 1.021472 2.143349 3.319908 2.821183 4.569684 4.207954 4.884980 2.085410 0.000000 4.968282 4.872220 5.160803 2.822609 2.186584 3.458940 1.094678 3.961431 2.177416 3.432476 4.198769 2.718845 0.000000 2.919364 3.122582 5.781801 4.543240 3.461957 2.187701 3.959351 1.092668 3.461983 2.183659 4.631085 5.497069 5.053992 0.000000 2.912296 5.713195 7.003849 4.683137 3.426819 3.909588 2.179512 3.456638 1.093066 2.175871 5.836482 4.972731 2.512589 4.353103 0.000000 2.3962378 0.4389395 0.3709833 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3079 LenP2D= 10607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.33811045575 -1256.08484068227 0.253269773483 -1256.48187392305 -0.397033240783 -1256.52594825228 -0.044074329227 -1256.57908261585 -0.053134363570 -1256.58084973484 -0.001767118989 -1256.58142628557 -0.000576550732 -1256.58149392113 -0.000067635558 -1256.58150463054 -0.000010709415 -1256.58149382704 0.000010803499 -1256.58149311395 0.000000713093 -1256.58149392782 -0.000000813864 -1256.58149407679 -0.000000148975 -1256.58149413100 -0.000000054212 -1256.58149413267 -0.000000001671 -1256.58149413272 -0.000000000044 -1256.58149413274 -0.000000000022 -1256.58149413274 -0.000000000004 -1256.58149413 18 1.253092636125e+03 -4.415509773075e+03 1.182183180770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93540591e-01 1.10034217e+00 -2.19283531e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 7 6 6 6 6 6 6 6 1 1 1 1 0.045252804 -0.015062874 -0.000000957 -0.010734011 -0.040342001 -0.000051031 -0.082625546 -0.000521605 -0.000037549 0.018424795 -0.012666064 -0.000070347 -0.009067083 0.009891775 0.000002012 0.000105734 0.017016068 0.000005844 -0.005510855 0.002329486 -0.000019063 0.005317364 -0.005924816 -0.000005655 0.006730504 0.007147927 0.000009960 -0.024240291 0.008000151 0.000001295 0.060993001 0.025676826 0.000170801 -0.005563559 0.000822337 -0.000006340 -0.000723327 0.004576601 0.000001701 0.000465697 -0.001028778 -0.000000909 0.001174770 0.000084966 0.000000238 0.082625546 0.019491639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.59470411491 -1256.59480752184 -0.000103406934 -1256.59480688185 0.000000639996 -1256.59480870931 -0.000001827468 -1256.59480894857 -0.000000239251 -1256.59480906179 -0.000000113224 -1256.59480906329 -0.000000001499 -1256.59480906396 -0.000000000671 -1256.59480906398 -0.000000000026 -1256.59480906397 0.000000000019 -1256.59480906 10 1.252383670701e+03 -4.385621456963e+03 1.167651859996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715201 -88.130582 -18.780021 -14.081723 -10.051156 -9.989670 -9.985087 -9.972134 -9.946758 -9.946000 -9.941503 -9.194190 -7.731744 -7.020082 -7.006114 -7.005846 -5.753918 -5.749995 -5.741984 -0.995264 -0.918132 -0.827963 -0.782699 -0.756278 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0.00313 0.03291 0.00140 -0.03411 -0.01794 0.07715 -0.02905 0.01675 0.08683 -0.11500 -0.03009 -0.02265 0.13279 -0.04932 -0.00002 -0.12117 0.16613 -0.00003 -0.00110 0.09053 0.00000 0.00000 -0.00191 0.00000 -0.01337 0.00000 0.00000 0.00000 0.00000 0.03172 0.00017 -0.04714 0.02237 -0.02432 0.00000 -0.07555 0.06592 0.00973 0.00456 -0.04378 -0.03570 -0.12494 0.00000 -0.03882 0.08959 0.00004 -0.02764 -0.02251 0.00001 0.01156 0.06348 -0.00003 0.13461 0.09108 0.03933 0.00001 -0.03025 0.01933 0.00000 -0.11370 0.02329 -0.00012 0.07190 -0.04166 -0.07023 -0.03972 -0.00004 0.11570 0.00008 0.03967 -0.04961 0.05129 0.04002 -0.00001 -0.01257 -0.04925 -0.00006 -0.00790 0.09611 0.00850 -0.02210 0.00493 -0.24074 0.22682 0.01913 0.05532 -0.05323 0.34751 -0.28825 0.53219 0.91255 0.38256 -0.89169 -0.37567 0.05318 0.00000 0.00250 0.01016 0.00000 0.00763 -0.01977 0.01764 0.03446 0.02425 0.00047 0.01175 0.00598 0.00004 0.00202 0.01607 0.00130 0.00107 0.00289 0.00638 0.00012 0.00006 0.00010 0.00138 0.00151 -0.00051 0.00299 -0.00064 0.00188 -0.00073 0.00160 0.00347 0.00076 -0.00018 0.00000 -0.00079 -0.00028 0.00016 0.00000 -0.01171 -0.00297 -0.00948 -0.00442 0.00351 0.00857 -0.00933 0.00587 -0.00997 0.00565 -0.03113 -0.01056 -0.00984 0.08138 -0.00669 -0.00001 -0.11342 0.14703 -0.00003 0.02202 0.07438 0.00000 0.00000 0.01624 0.00000 -0.02304 0.00001 0.00000 0.00000 0.00000 0.11680 0.00060 -0.16760 0.10363 -0.01749 0.00001 -0.77409 0.12472 0.03716 0.17069 0.13151 -0.39722 -0.99848 -0.00005 -0.06646 1.23073 0.00029 -0.06026 0.55577 0.00007 -0.33511 0.98596 -0.00065 2.70645 0.42757 0.37834 0.00018 -0.25769 0.69230 -0.00004 0.49247 0.74772 -0.00087 0.54504 -0.33337 -1.68687 -0.26921 -0.00025 1.26064 0.00091 2.63971 0.08604 1.31261 1.07521 -0.00012 -0.40198 0.01699 0.00008 0.91598 0.82800 -0.28954 0.55024 0.37568 0.17147 -1.56880 0.67122 0.27975 0.83729 -0.36261 1.72199 -1.48115 -2.74102 -0.92247 3.21992 0.74843 -0.13846 0.00001 -0.02085 0.01548 0.00000 0.09444 0.05948 -0.07765 -0.25118 -0.09335 -0.06336 -0.11662 -0.09310 -0.03717 0.00492 -0.06633 -0.07817 -0.00603 -0.01271 -0.05164 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22402 0.97464 1.01030 1.08933 0.92805 1.78362 1.80122 1.80262 0.22875 0.22734 0.22786 0.68043 0.90482 0.91598 0.59599 0.92673 0.98075 0.74111 1.22724 0.97919 1.00606 1.09523 0.87726 1.78942 1.79602 1.80867 0.21187 0.21081 0.20925 0.58818 0.67295 0.82996 0.29619 0.54583 0.89278 1.13255 0.85913 0.98224 0.83986 1.03876 1.26623 1.06519 0.19603 0.40016 0.37731 1.15912 0.83115 0.82454 0.72571 0.97052 0.98500 1.17370 0.08497 0.20629 0.46237 1.17432 0.81409 0.76478 0.24653 0.82828 0.92876 0.83805 -0.10586 -0.32897 0.18684 1.17434 0.81400 0.73535 0.71777 0.89317 0.87602 0.83423 0.06568 0.00160 0.28080 1.17433 0.81417 0.74860 0.52340 0.90163 0.93268 0.79549 0.03988 0.15667 0.25053 1.17434 0.81410 0.74995 0.52931 0.88810 0.95244 0.78817 -0.02351 0.16231 0.20950 1.17438 0.81414 0.75395 0.51551 0.93069 0.90918 0.77664 0.07929 0.00143 0.23062 1.17448 0.81404 0.74908 0.64111 0.76910 0.92906 0.83891 -0.03307 -0.02140 0.25406 1.17455 0.81421 0.78166 0.39762 0.86976 0.83992 0.77293 0.06639 0.18132 0.19682 0.48451 0.17218 0.51208 0.24227 0.50861 0.21753 0.51038 0.22908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N C C C C C C C H H H H -0.046279 0.222005 -0.157472 -0.423360 0.653172 -0.392958 -0.337387 -0.244696 -0.185822 -0.115374 -0.095176 0.343303 0.245648 0.273859 0.260535 0.00000 6.56888105e-01 1.17859719e+00 -5.72332837e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6696 2.9957 0.0000 3.4296 -96.6143 -66.1752 -80.0127 -2.8385 0.0007 0.0004 -15.6802 14.7589 0.9213 -2.8385 0.0007 0.0004 5.0489 64.4163 0.0058 -17.3072 34.9790 0.0001 -20.8500 15.1740 0.0037 -0.0002 -3138.6087 -573.7601 -87.6969 20.2561 0.0165 -12.5562 -0.0053 0.0063 -0.0084 -521.8198 -479.0898 -131.8084 -0.0006 0.0000 0.8213 0 -1256.5948091 4.347E-9 1.649E-4 -11.6578595,10.9728584,0.6850011,-2.1103261,0.0005019,0.0003191 C01 [X(C7H4Cl1N1O1S1)] 0.6568881 1.1785972 -0.0000057 @ 0.000027507 -0.000003439 -0.000000206 0.000284993 -0.000050198 -0.000010697 0.000443429 -0.000104095 -0.000018499 -0.000123134 -0.000022106 -0.000012447 0.000265673 0.000014455 0.000000779 -0.000436652 -0.000189825 0.000001346 -0.000078651 0.000067562 -0.000002138 0.000039565 0.000088168 -0.000001026 -0.000050597 0.000039082 0.000000882 0.000185463 -0.000093482 0.000000987 -0.000698428 0.000213715 0.000042286 0.000106228 0.000040746 -0.000000724 -0.000012879 0.000022817 -0.000000211 0.000018568 -0.000027480 -0.000000381 0.000028917 0.000004081 0.000000047 181.59899999999993 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000188443 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.59899999999993 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16978.inp" -scrdir="/scratch/" chk=000188443-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 000188443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 (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| 0.000696 0.000166 0.002703 0.000653 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.215110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.9911133026 134 304 134 47 47 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.677778 0.000000 7.916658 2.806511 0.000000 6.007572 2.665895 2.369320 0.000000 4.609787 2.689986 3.595783 1.406954 0.000000 4.084402 1.816695 3.853833 2.355559 1.422859 0.000000 4.110142 4.040892 4.867793 2.517589 1.410006 2.460934 0.000000 2.786287 2.892717 5.244216 3.674908 2.463075 1.406007 2.866765 0.000000 2.790872 4.620765 6.026082 3.767576 2.430366 2.816701 1.412549 2.474678 0.000000 1.821961 4.150158 6.156085 4.186429 2.787871 2.405293 2.438768 1.410216 1.410733 0.000000 6.674201 1.895911 1.244449 1.396766 2.409891 2.624347 3.750374 4.024433 4.828765 4.911817 0.000000 6.695891 3.647541 2.639930 1.021473 2.143349 3.319908 2.821184 4.569685 4.207954 4.884981 2.085410 0.000000 4.968281 4.872220 5.160803 2.822608 2.186584 3.458939 1.094678 3.961431 2.177416 3.432476 4.198769 2.718845 0.000000 2.919364 3.122582 5.781801 4.543239 3.461958 2.187701 3.959351 1.092668 3.461983 2.183659 4.631085 5.497070 5.053992 0.000000 2.912295 5.713196 7.003849 4.683137 3.426820 3.909588 2.179513 3.456638 1.093066 2.175871 5.836482 4.972732 2.512590 4.353103 0.000000 C7H4ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:15ClSO1NC3C3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s6;s7;s1s8s9;s2s3s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 2.3962378 0.4389395 0.3709833 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= 3403 NPrTT= 16894 LenC2= 3079 LenP2D= 10607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1256.35915423795 -1255.95280735718 0.406346880766 -1256.37366356046 -0.420856203281 -1256.57131599528 -0.197652434815 -1256.59055902600 -0.019243030722 -1256.59334168730 -0.002782661299 -1256.59459372843 -0.001252041128 -1256.59478817680 -0.000194448369 -1256.59480740452 -0.000019227721 -1256.59481626438 -0.000008859865 -1256.59480985594 0.000006408447 -1256.59480986774 -0.000000011807 -1256.59480978647 0.000000081272 -1256.59481003444 -0.000000247968 -1256.59481004111 -0.000000006669 -1256.59481004119 -0.000000000085 -1256.59481004124 -0.000000000049 -1256.59481004125 -0.000000000010 -1256.59481004 18 1.252383631473e+03 -4.385621369859e+03 1.167651815042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145416. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.52D-15 2.08D-09 XBig12= 4.69D+02 1.46D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.52D-15 2.08D-09 XBig12= 1.43D+02 2.98D+00. 45 vectors produced by pass 2 Test12= 8.52D-15 2.08D-09 XBig12= 1.09D+00 1.64D-01. 45 vectors produced by pass 3 Test12= 8.52D-15 2.08D-09 XBig12= 2.39D-03 6.12D-03. 45 vectors produced by pass 4 Test12= 8.52D-15 2.08D-09 XBig12= 1.13D-06 1.18D-04. 13 vectors produced by pass 5 Test12= 8.52D-15 2.08D-09 XBig12= 1.74D-10 1.58D-06. 2 vectors produced by pass 6 Test12= 8.52D-15 2.08D-09 XBig12= 2.57D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 240 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.022 -0.096 107.518 -0.001 0.001 40.303 381.324 -8.007 238.336 -0.003 0.003 57.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.200S 2017-10-25T16:27:51.000+02:00 -100.71520 -88.13058 -18.78002 -14.08172 -10.05116 -9.98967 -9.98509 -9.97213 -9.94676 -9.94600 -9.94150 -9.19419 -7.73174 -7.02008 -7.00611 -7.00585 -5.75392 -5.75000 -5.74198 -0.99526 -0.91813 -0.82796 -0.78270 -0.75628 -0.69955 -0.68570 -0.59879 -0.58238 -0.56727 -0.52104 -0.46067 -0.44879 -0.43318 -0.42773 -0.42674 -0.38887 -0.37627 -0.37114 -0.36371 -0.33314 -0.32725 -0.29709 -0.28133 -0.27610 -0.25126 -0.23547 -0.21457 -0.07404 -0.06406 -0.04580 -0.03367 -0.02863 0.01615 0.05246 0.07202 0.09500 0.12048 0.12354 0.13041 0.16607 0.17150 0.19225 0.23955 0.24038 0.26514 0.27010 0.27617 0.28315 0.30637 0.31831 0.32924 0.33304 0.34273 0.36121 0.36369 0.38202 0.38660 0.38965 0.39509 0.41395 0.41847 0.47510 0.47665 0.48463 0.51146 0.51700 0.53660 0.56529 0.56978 0.58539 0.61934 0.62033 0.67163 0.67876 0.68759 0.72486 0.73448 0.77475 0.78321 0.79497 0.82656 0.85927 0.89134 0.93020 0.94127 0.97193 0.97546 1.07085 1.08078 1.11632 1.16620 1.25468 1.38338 1.40149 1.61398 5.07834 5.10276 5.19309 5.86308 5.89588 5.89740 7.44440 8.79703 22.22507 22.38626 22.48246 22.54432 22.60602 22.65307 22.74338 31.45119 41.49989 191.70944 217.69808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N C C C C C C C H H H H -0.046283 0.222004 -0.157464 -0.423357 0.653181 -0.392976 -0.337386 -0.244682 -0.185821 -0.115373 -0.095194 0.343304 0.245650 0.273860 0.260538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O N C C C C C C C -0.046283 0.222004 -0.157464 -0.080053 0.653181 -0.392976 -0.091736 0.029177 0.074716 -0.115373 -0.095194 0.00000 6.41742987e-01 1.18689625e+00 -5.46799889e-06 1.83021635e+02 -9.56792957e-02 1.07517847e+02 -8.61554655e-04 1.32037448e-03 4.03030701e+01 0.0028 0.0033 0.0035 2.8838 4.1533 6.2406 78.1435 173.8565 180.3727 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 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 78.1409 173.8565 180.3724 185.4076 306.4640 338.7470 351.6380 416.6502 427.0364 485.0418 530.4311 549.2635 559.9003 579.5735 655.1517 673.6415 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