Gaussian 09 GINC-KIMIK2020 CBGUSER 000249734 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.79959999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32744.inp" -scrdir="/scratch/" chk=000249734.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 000249734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 8 9 10 13 11 14 12 15 12 16 17 1.7701 1.7425 1.7701 1.7701 1.7425 1.7701 1.3563 1.3563 1.4087 1.5096 1.4087 1.5096 1.3974 1.0922 1.3974 1.0922 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 13 13 11 14 14 12 15 15 12 16 16 11 17 17 2 3 8 3 8 8 5 6 9 6 9 9 117.7245 123.0572 117.2742 119.6686 123.0571 117.2741 119.6688 118.2539 120.5273 121.2188 118.254 120.5273 121.2187 119.6533 120.1734 120.1733 108.3091 107.1955 109.1154 108.3085 114.5476 109.1156 108.3091 107.1954 109.1154 108.3086 114.5476 109.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 13 13 7 7 7 10 10 10 7 7 14 14 7 7 7 11 11 11 8 8 15 15 9 9 16 16 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 10 13 11 14 12 15 12 15 1 2 3 1 2 3 12 16 12 16 4 5 6 4 5 6 11 17 11 17 10 17 10 17 0.0 179.9995 0.0001 179.9994 0.0 179.9993 -179.9995 -0.0002 -121.5831 0.0048 121.5921 58.4165 -179.9957 -58.4084 -0.0002 179.9992 -179.9994 0.0 -121.5835 0.0044 121.5918 58.4158 -179.9963 -58.4089 0.0 -179.9999 -179.9993 0.0008 0.0001 180.0 -179.9993 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 30187 LenC2= 5365 LenP2D= 16115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.00639 0.01413 0.01453 0.02026 0.02034 0.02071 0.02078 0.02123 0.02219 0.10633 0.10633 0.11238 0.11575 0.15532 0.16000 0.16000 0.16323 0.21944 0.23544 0.23784 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26018 0.27775 0.28623 0.28623 0.28623 0.31224 0.31388 0.32533 0.34521 0.34558 0.34562 0.36891 0.41046 0.43464 0.44479 0.45775 0.53024 0.55723 RFO step: Lambda=-3.17410022D-06. 1 2 0.00076387 0.00000093 0.00000079 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.55573 3.47008 3.55573 3.55573 3.47008 3.55573 2.55895 2.55895 2.67774 2.88844 2.67774 2.88844 2.66605 2.06514 2.66605 2.06514 2.06745 2.07431 2.14207 2.05340 2.08772 2.14207 2.05340 2.08772 2.06049 2.10562 2.11708 2.06049 2.10562 2.11708 2.08695 2.09812 2.09812 1.89950 1.87399 1.90438 1.89950 1.97925 1.90438 1.89950 1.87399 1.90438 1.89950 1.97925 1.90439 0.00000 3.14159 0.00000 3.14158 -0.00001 3.14159 -3.14159 0.00001 -2.12021 0.00007 2.12036 1.02137 -3.14153 -1.02124 -0.00001 3.14159 -3.14158 0.00001 -2.12017 0.00011 2.12040 1.02141 -3.14150 -1.02121 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00012 -0.00055 0.00012 0.00012 -0.00055 0.00012 0.00019 0.00019 0.00019 -0.00020 0.00019 -0.00020 -0.00012 0.00002 -0.00012 0.00002 0.00002 -0.00002 -0.00009 -0.00005 0.00014 -0.00009 -0.00005 0.00014 0.00011 -0.00006 -0.00004 0.00011 -0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00019 -0.00020 0.00015 -0.00019 0.00026 0.00015 -0.00019 -0.00020 0.00015 -0.00019 0.00026 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00055 0.00039 0.00039 -0.00055 0.00039 0.00060 0.00060 0.00007 -0.00092 0.00007 -0.00092 -0.00008 -0.00010 -0.00008 -0.00010 0.00001 0.00053 -0.00057 0.00076 -0.00020 -0.00057 0.00076 -0.00020 0.00022 -0.00028 0.00006 0.00022 -0.00028 0.00006 0.00018 -0.00009 -0.00009 -0.00045 -0.00083 0.00017 -0.00045 0.00128 0.00017 -0.00045 -0.00083 0.00017 -0.00045 0.00128 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00040 -0.00040 0.00000 0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00041 -0.00040 0.00000 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00078 -0.00177 0.00078 0.00078 -0.00177 0.00078 0.00002 0.00002 0.00051 -0.00083 0.00051 -0.00083 -0.00033 0.00012 -0.00033 0.00012 0.00005 -0.00044 0.00011 -0.00098 0.00087 0.00011 -0.00098 0.00087 0.00031 -0.00014 -0.00017 0.00031 -0.00014 -0.00017 -0.00039 0.00020 0.00020 -0.00028 -0.00052 0.00046 -0.00028 0.00012 0.00046 -0.00028 -0.00052 0.00046 -0.00028 0.00012 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00005 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00007 -0.00004 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 -0.00232 0.00116 0.00116 -0.00232 0.00116 0.00062 0.00062 0.00059 -0.00175 0.00059 -0.00175 -0.00041 0.00002 -0.00041 0.00002 0.00006 0.00009 -0.00046 -0.00022 0.00068 -0.00046 -0.00022 0.00068 0.00052 -0.00042 -0.00011 0.00052 -0.00042 -0.00011 -0.00022 0.00011 0.00011 -0.00073 -0.00135 0.00063 -0.00073 0.00140 0.00063 -0.00073 -0.00135 0.00062 -0.00073 0.00140 0.00063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00001 0.00045 -0.00046 0.00000 0.00045 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00002 0.00048 -0.00043 0.00002 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.55690 3.46776 3.55689 3.55690 3.46776 3.55689 2.55957 2.55957 2.67833 2.88669 2.67833 2.88669 2.66565 2.06516 2.66565 2.06516 2.06751 2.07439 2.14161 2.05318 2.08839 2.14161 2.05318 2.08839 2.06101 2.10520 2.11697 2.06101 2.10520 2.11697 2.08674 2.09822 2.09822 1.89877 1.87264 1.90501 1.89876 1.98065 1.90501 1.89877 1.87264 1.90500 1.89876 1.98065 1.90501 0.00000 3.14159 0.00000 3.14157 0.00000 3.14159 -3.14159 0.00001 -2.12067 0.00007 2.12081 1.02092 -3.14153 -1.02079 -0.00001 3.14159 -3.14158 0.00002 -2.12060 0.00013 2.12088 1.02097 -3.14148 -1.02074 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000138 0.002956 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.567551e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 8 9 10 13 11 14 12 15 12 16 17 1.8816 1.8363 1.8816 1.8816 1.8363 1.8816 1.3541 1.3541 1.417 1.5285 1.417 1.5285 1.4108 1.0928 1.4108 1.0928 1.094 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 13 13 11 14 14 12 15 15 12 16 16 11 17 17 2 3 8 3 8 8 5 6 9 6 9 9 118.849 122.7316 117.6511 119.6173 122.7316 117.6511 119.6173 118.0571 120.643 121.2999 118.0571 120.643 121.2999 119.5735 120.2132 120.2132 108.8333 107.3716 109.1129 108.8332 113.4026 109.1132 108.8333 107.3716 109.1128 108.8332 113.4026 109.1133 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 9 9 8 8 7 7 13 13 7 7 7 10 10 10 7 7 14 14 7 7 7 11 11 11 8 8 15 15 9 9 16 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 8 8 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 10 13 11 14 12 15 12 15 1 2 3 1 2 3 12 16 12 16 4 5 6 4 5 6 11 17 11 17 10 17 10 0.0002 179.9996 0.0001 179.999 -0.0003 179.9998 -179.9997 0.0004 -121.479 0.0042 121.4876 58.5203 -179.9964 -58.513 -0.0004 179.9997 -179.9993 0.0008 -121.4767 0.0065 121.4899 58.5222 -179.9946 -58.5111 0.0001 -179.9999 179.9999 0.0 0.0003 -179.9997 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.79959999999994 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.847345 0.000000 2.849361 2.847336 0.000000 7.371832 6.202730 6.798968 0.000000 6.202723 4.466505 6.202909 2.847345 0.000000 6.798960 6.202911 7.371949 2.849361 2.847336 0.000000 3.702790 2.880186 3.702866 3.702793 2.880181 3.702863 0.000000 2.676241 2.738805 2.676245 4.790352 4.227427 4.790415 1.356279 0.000000 4.790351 4.227434 4.790419 2.676240 2.738803 2.676243 1.356281 2.321752 0.000000 3.148992 4.059669 3.148919 5.132538 5.222308 5.132558 2.430741 1.408750 2.755759 0.000000 5.132538 5.222311 5.132556 3.148988 4.059667 3.148925 2.430741 2.755758 1.408748 2.416121 0.000000 4.430617 5.140861 4.430575 4.430615 5.140859 4.430582 2.811643 2.408539 2.408539 1.397395 1.397396 0.000000 1.770075 1.742511 1.770074 6.033614 4.989381 6.033705 2.448469 1.509632 3.693357 2.523672 4.265280 3.795158 0.000000 6.033609 4.989384 6.033707 1.770075 1.742510 1.770075 2.448467 3.693353 1.509631 4.265280 2.523672 3.795158 4.893668 0.000000 2.956929 4.451533 2.956788 6.181290 6.258843 6.181309 3.409421 2.177271 3.847408 1.092182 3.415242 2.174320 2.736024 5.356684 0.000000 6.181290 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 0.74386 1.22399 0.97461 1.01094 1.09094 0.90146 1.79692 1.80201 1.78922 0.22751 0.22700 0.22830 0.85268 0.91829 0.75310 0.79983 0.89592 0.58866 0.74386 1.22398 0.97489 1.00995 1.09786 0.88980 1.80381 1.78088 1.80340 0.22651 0.22902 0.22667 0.94535 0.64701 0.93857 0.90308 0.41700 0.91226 0.74386 1.22399 0.97461 1.01094 1.09094 0.90146 1.79692 1.80201 1.78922 0.22751 0.22700 0.22830 0.85270 0.91829 0.75308 0.79986 0.89593 0.58862 0.74386 1.22399 0.97461 1.01094 1.09094 0.90146 1.79692 1.80201 1.78922 0.22751 0.22700 0.22830 0.85268 0.91831 0.75309 0.79983 0.89596 0.58864 0.74386 1.22398 0.97489 1.00995 1.09786 0.88980 1.80381 1.78088 1.80340 0.22651 0.22902 0.22667 0.94534 0.64701 0.93857 0.90307 0.41701 0.91226 0.74386 1.22399 0.97461 1.01094 1.09094 0.90146 1.79692 1.80201 1.78922 0.22751 0.22700 0.22830 0.85270 0.91828 0.75310 0.79986 0.89591 0.58865 1.15975 0.83025 0.89208 0.73868 0.92377 1.17781 0.82885 -0.13071 0.28669 0.26412 1.17436 0.81403 0.76399 0.28249 0.86201 0.91327 0.80229 -0.18525 0.00924 0.21296 1.17436 0.81403 0.76399 0.28249 0.86201 0.91327 0.80229 -0.18524 0.00923 0.21296 1.17437 0.81406 0.75847 0.51265 0.95904 0.91507 0.74916 0.12643 0.01137 0.21110 1.17437 0.81406 0.75847 0.51265 0.95905 0.91507 0.74916 0.12644 0.01136 0.21110 1.17441 0.81411 0.76124 0.50897 0.92065 0.95970 0.73413 -0.06877 0.14515 0.22130 1.17445 0.81367 0.68952 1.15469 0.89807 0.85087 0.80385 0.22871 0.24507 0.16814 1.17445 0.81367 0.68952 1.15469 0.89806 0.85087 0.80385 0.22871 0.24507 0.16815 0.51051 0.21278 0.51051 0.21278 0.51379 0.23235 0.0000 -4.1718 -0.0003 4.1718 -127.0912 -112.9637 -123.0962 -0.0002 -0.0003 0.0007 -6.0408 8.0866 -2.0459 -0.0002 -0.0003 0.0007 0.0040 -111.5575 -0.0137 0.0009 -47.1007 -0.0061 0.0011 -29.1816 -0.0063 -0.0014 -5088.9203 -1191.7094 -707.2247 -0.0252 -0.1846 -0.0246 -0.0118 -0.1717 -0.0297 -1036.4182 -925.6943 -356.1203 -0.0094 -0.0529 -0.0073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.79959999999994 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.023770 0.000000 3.032336 3.023767 0.000000 7.588083 6.302320 6.955900 0.000000 6.302349 4.395922 6.302564 3.023770 0.000000 6.955985 6.302594 7.588240 3.032336 3.023767 0.000000 3.810052 2.926873 3.810128 3.810031 2.926872 3.810149 0.000000 2.785706 2.817422 2.785711 4.896826 4.264728 4.896937 1.354137 0.000000 4.896847 4.264728 4.896916 2.785705 2.817422 2.785713 1.354137 2.331714 0.000000 3.237958 4.154514 3.237892 5.238787 5.289492 5.238825 2.432406 1.417001 2.773697 0.000000 5.238796 5.289492 5.238815 3.237975 4.154514 3.237875 2.432406 2.773697 1.417001 2.438337 0.000000 4.525003 5.231630 4.524966 4.525011 5.231630 4.524958 2.814760 2.424639 2.424639 1.410815 1.410815 0.000000 1.881612 1.836287 1.881611 6.151118 5.004635 6.151281 2.468016 1.528494 3.719272 2.546558 4.302018 3.829777 0.000000 6.151152 5.004635 6.151247 1.881612 1.836287 1.881611 2.468016 3.719272 1.528494 4.302018 2.546558 3.829777 4.930574 0.000000 3.028216 4.558836 3.028076 6.284336 6.320317 6.284380 3.412786 2.186481 3.865940 1.092826 3.438585 2.187836 2.756909 5.393952 0.000000 6.284347 6.320317 6.284368 3.028254 4.558836 3.028040 3.412786 3.865940 2.186481 3.438585 1.092826 2.187836 5.393952 2.756909 4.359364 0.000000 5.202719 6.241386 5.202653 5.202735 6.241386 5.202637 3.908806 3.424556 3.424556 2.177332 2.177332 1.094046 4.719849 4.719849 2.529130 2.529129 0.000000 0.6010497 0.1962546 0.1822588 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= 184 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 30187 LenC2= 5337 LenP2D= 15977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3082.46135261173 -3082.46798031517 -0.006627703438 -3082.58519951009 -0.117219194924 -3082.62734948215 -0.042149972053 -3082.65302139863 -0.025671916477 -3082.65389319139 -0.000871792763 -3082.65431622168 -0.000423030289 -3082.65431991667 -0.000003694997 -3082.65479068293 -0.000470766259 -3082.65479112021 -0.000000437280 -3082.65479091201 0.000000208202 -3082.65479132047 -0.000000408456 -3082.65479133720 -0.000000016730 -3082.65479133766 -0.000000000465 -3082.65479133764 0.000000000020 -3082.65479133766 -0.000000000018 -3082.65479134 16 3.074695699133e+03 -1.056969608161e+04 2.782457251312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93810479e-05 -1.64131232e+00 -1.29346698e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 17 7 6 6 6 6 6 6 6 1 1 1 -0.025414961 -0.015545060 0.045234658 0.013292736 0.049889981 0.000001970 -0.025412133 -0.015543798 -0.045237488 0.025415556 -0.015537298 -0.045236844 -0.013294073 0.049889941 0.000005532 0.025412357 -0.015549908 0.045235118 0.000000783 -0.004943212 -0.000000225 0.011571332 0.002062375 0.000000557 -0.011573232 0.002063385 -0.000000540 -0.008009478 -0.000204848 0.000000662 0.008008758 -0.000205767 -0.000000326 0.000000753 -0.011016535 -0.000001042 0.019803808 -0.011774215 -0.000000037 -0.019802559 -0.011775115 -0.000001733 -0.000501748 -0.000268841 -0.000000657 0.000502122 -0.000268913 0.000000421 -0.000000020 -0.001272172 -0.000000027 0.049889981 0.019138784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3082.68499238549 -3082.68501734958 -0.000024964090 -3082.68501309378 0.000004255802 -3082.68502005137 -0.000006957595 -3082.68527034256 -0.000250291188 -3082.68527055385 -0.000000211287 -3082.68526991727 0.000000636579 -3082.68527084757 -0.000000930302 -3082.68527086378 -0.000000016209 -3082.68527086446 -0.000000000683 -3082.68527086444 0.000000000021 -3082.68527086451 -0.000000000064 -3082.68527086450 0.000000000005 -3082.68527086 13 3.073427949964e+03 -1.047137759072e+04 2.734155629632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 0.74388 1.22396 0.97492 1.01119 1.09434 0.91260 1.79681 1.80160 1.78804 0.22791 0.22739 0.22884 0.84633 0.90878 0.73220 0.83512 0.92091 0.63670 0.74388 1.22395 0.97517 1.01027 1.10204 0.90040 1.80345 1.77989 1.80307 0.22684 0.22945 0.22701 0.93722 0.62914 0.93060 0.91883 0.47629 0.92823 0.74388 1.22396 0.97492 1.01119 1.09434 0.91260 1.79681 1.80160 1.78804 0.22791 0.22739 0.22884 0.84635 0.90878 0.73217 0.83515 0.92092 0.63665 0.74388 1.22396 0.97492 1.01119 1.09434 0.91260 1.79681 1.80160 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0.20920 0.17441 0.50947 0.21208 0.50947 0.21208 0.51226 0.23230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl Cl N C C C C C C C H H H 0.088495 0.154274 0.088495 0.088496 0.154274 0.088495 0.037372 0.337266 0.337266 -0.231105 -0.231105 -0.169695 -0.777429 -0.777429 0.278444 0.278444 0.255440 0.00000 2.25120957e-05 -1.71588790e+00 -1.19386152e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -4.3614 -0.0003 4.3614 -129.6233 -112.2850 -123.6084 -0.0002 -0.0003 0.0008 -7.7844 9.5539 -1.7695 -0.0002 -0.0003 0.0008 0.0043 -115.4275 -0.0123 0.0009 -50.2991 -0.0053 0.0011 -30.9095 -0.0052 -0.0017 -5285.0327 -1248.5933 -784.8725 -0.0264 -0.1914 -0.0256 -0.0078 -0.1791 -0.0275 -1076.1576 -964.5350 -382.2773 -0.0094 -0.0539 -0.0075 0 -3082.6852709 2.147E-9 2.5E-4 -5.7874922,7.1030788,-1.3155866,-0.0001502,-0.0002508,0.0005797 C01 [X(C7H3Cl6N1)] 0.0000225 -1.7158879 -0.0001194 @ -0.000145826 0.000013102 0.000054067 -0.000211446 -0.000524250 0.000000026 -0.000145764 0.000013166 -0.000054039 0.000145745 0.000013149 -0.000054126 0.000211443 -0.000524217 0.000000034 0.000145806 0.000013147 0.000053948 0.000000042 0.000169099 -0.000000128 -0.000538055 0.000108297 0.000000074 0.000537991 0.000108372 0.000000001 0.000297953 -0.000195294 0.000000035 -0.000297955 -0.000195342 -0.000000066 0.000000021 0.000026530 -0.000000049 0.000731958 0.000496641 -0.000000002 -0.000731917 0.000496565 0.000000280 -0.000019748 -0.000000032 -0.000000051 0.000019754 -0.000000028 0.000000044 -0.000000003 -0.000018905 -0.000000047 310.79959999999994 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249734 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H3Cl6N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.79959999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-685.inp" -scrdir="/scratch/" chk=000249734-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 000249734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 0 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 (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| 0.000732 0.000250 0.003442 0.001062 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.602999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.1087582481 194 420 194 77 77 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.79959999999994 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.023770 0.000000 3.032336 3.023767 0.000000 7.588083 6.302319 6.955900 0.000000 6.302349 4.395922 6.302564 3.023770 0.000000 6.955985 6.302594 7.588241 3.032336 3.023768 0.000000 3.810052 2.926873 3.810128 3.810030 2.926872 3.810149 0.000000 2.785707 2.817422 2.785712 4.896825 4.264727 4.896936 1.354136 0.000000 4.896847 4.264727 4.896916 2.785705 2.817422 2.785713 1.354136 2.331714 0.000000 3.237958 4.154514 3.237892 5.238787 5.289492 5.238825 2.432407 1.417002 2.773698 0.000000 5.238797 5.289492 5.238815 3.237974 4.154514 3.237875 2.432406 2.773697 1.417001 2.438337 0.000000 4.525004 5.231630 4.524966 4.525011 5.231630 4.524958 2.814760 2.424639 2.424639 1.410815 1.410816 0.000000 1.881612 1.836287 1.881611 6.151118 5.004635 6.151281 2.468017 1.528494 3.719272 2.546558 4.302018 3.829776 0.000000 6.151152 5.004635 6.151246 1.881612 1.836286 1.881612 2.468016 3.719272 1.528494 4.302018 2.546558 3.829777 4.930574 0.000000 3.028216 4.558836 3.028077 6.284336 6.320317 6.284379 3.412786 2.186481 3.865939 1.092825 3.438585 2.187836 2.756909 5.393951 0.000000 6.284348 6.320317 6.284368 3.028254 4.558836 3.028040 3.412786 3.865939 2.186482 3.438585 1.092826 2.187836 5.393951 2.756910 4.359363 0.000000 5.202719 6.241385 5.202652 5.202735 6.241385 5.202637 3.908806 3.424555 3.424556 2.177331 2.177332 1.094046 4.719848 4.719849 2.529129 2.529129 0.000000 C7H3Cl6N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.79959999999994 AuxInfo=1/0/N:12,10,11,8,9,13,14,1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)(8,9,10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,14.2/rA:17ClClClClClClN2C3C3C3C3C3CCHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s2s3s8;s4s5s6s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.6010497 0.1962546 0.1822588 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 30187 LenC2= 5337 LenP2D= 15977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3082.48487063563 -3082.39364148422 0.091229151410 -3082.62919741161 -0.235555927395 -3082.61493261968 0.014264791935 -3082.67799563564 -0.063063015963 -3082.68378482687 -0.005789191232 -3082.68499189860 -0.001207071721 -3082.68501506435 -0.000023165750 -3082.68501985242 -0.000004788069 -3082.68527036463 -0.000250512218 -3082.68527076913 -0.000000404497 -3082.68527060245 0.000000166682 -3082.68527085588 -0.000000253430 -3082.68527086379 -0.000000007907 -3082.68527086395 -0.000000000169 -3082.68527086411 -0.000000000158 -3082.68527086406 0.000000000055 -3082.68527086 17 3.073427954340e+03 -1.047137762957e+04 2.734155646116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739538. IVT= 134128 IEndB= 134128 NGot= 939524096 MDV= 760491899 LenX= 760491899 LenY= 760453822 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= 18915 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182610999. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.67D-14 1.85D-09 XBig12= 3.14D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.67D-14 1.85D-09 XBig12= 9.76D+01 2.44D+00. 51 vectors produced by pass 2 Test12= 1.67D-14 1.85D-09 XBig12= 9.97D-01 1.67D-01. 51 vectors produced by pass 3 Test12= 1.67D-14 1.85D-09 XBig12= 3.10D-03 7.03D-03. 51 vectors produced by pass 4 Test12= 1.67D-14 1.85D-09 XBig12= 2.49D-06 2.53D-04. 23 vectors produced by pass 5 Test12= 1.67D-14 1.85D-09 XBig12= 5.67D-10 3.48D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.85D-09 XBig12= 1.48D-13 4.77D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.85D-09 XBig12= 2.57D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 282 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.473 0.000 141.737 0.005 -0.002 108.261 295.830 0.000 292.578 0.007 -0.006 212.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.300S Sat Feb 3 03:19:08 2018 -100.73062 -100.73062 -100.73062 -100.73062 -100.72921 -100.72921 -14.04849 -10.09263 -10.09263 -10.00459 -10.00459 -9.96612 -9.96382 -9.96380 -9.20928 -9.20928 -9.20928 -9.20926 -9.20787 -9.20786 -7.03585 -7.03585 -7.03585 -7.03585 -7.03491 -7.03491 -7.02108 -7.02108 -7.02108 -7.02107 -7.02085 -7.02085 -7.02085 -7.02085 -7.01952 -7.01952 -7.01888 -7.01888 -0.93173 -0.87188 -0.85618 -0.78314 -0.77199 -0.76943 -0.76939 -0.76653 -0.74989 -0.65198 -0.64254 -0.58070 -0.56052 -0.50240 -0.49421 -0.46603 -0.45014 -0.44544 -0.43855 -0.43264 -0.41617 -0.39822 -0.39060 -0.38447 -0.32055 -0.31345 -0.31269 -0.31163 -0.30321 -0.30221 -0.29722 -0.29554 -0.28940 -0.28511 -0.27999 -0.27326 -0.27325 -0.26501 -0.24627 -0.12245 -0.10978 -0.10150 -0.09957 -0.05580 -0.05325 -0.04767 -0.01467 0.06078 0.07434 0.09600 0.11365 0.12929 0.13018 0.17819 0.19314 0.19676 0.22724 0.23801 0.28136 0.28373 0.28680 0.29989 0.30493 0.30907 0.33410 0.33846 0.34027 0.34992 0.35002 0.36079 0.37192 0.37574 0.40269 0.41598 0.45850 0.46080 0.51473 0.52696 0.53875 0.55606 0.55955 0.56246 0.57645 0.58905 0.59460 0.60139 0.62229 0.63395 0.64359 0.65550 0.68050 0.69504 0.70063 0.70491 0.72662 0.72997 0.73490 0.75333 0.75887 0.76712 0.79007 0.82763 0.86900 0.87931 0.89041 0.90964 0.92116 0.93604 0.96972 0.97291 0.97586 1.04115 1.06321 1.11277 1.13834 1.22672 1.36130 1.42213 5.84061 5.84292 5.84423 5.84637 5.86653 5.87366 5.87373 5.87990 5.88002 5.88804 5.89101 5.89127 5.89414 5.89626 5.89628 5.90303 5.90578 5.91384 8.55431 8.64759 8.66737 8.68827 8.72403 8.74411 22.26910 22.42001 22.45775 22.50784 22.53915 22.59464 22.69338 31.49638 217.42576 217.53111 217.54593 217.56555 217.60938 217.63217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl Cl N C C C C C C C H H H 0.088496 0.154274 0.088495 0.088496 0.154274 0.088494 0.037373 0.337266 0.337266 -0.231105 -0.231105 -0.169695 -0.777429 -0.777429 0.278445 0.278444 0.255440 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 Cl Cl N C C C C C C C 0.088496 0.154274 0.088495 0.088496 0.154274 0.088494 0.037373 0.337266 0.337266 0.047340 0.047340 0.085745 -0.777429 -0.777429 0.00000 9.35535930e-07 -1.71589082e+00 1.18853094e-04 1.70472871e+02 1.26079227e-05 1.41737495e+02 5.14679235e-03 -2.41449371e-03 1.08260662e+02 -18.7852 -14.3300 -11.0658 -2.8170 -2.5766 0.0008 0.0016 0.0018 81.3270 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 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 -18.5583 -13.0208 81.3270 87.3729 104.5032 158.6467 161.0018 204.3008 222.2188 233.1837 240.3088 253.1886 273.5455 312.8425 322.3225 373.1787 375.5578 412.0854 437.1392 560.3905 614.6584 637.0615 656.4885 740.5759 741.8326 744.9579 764.6077 824.7958 830.3126 921.8355 955.3382 976.4538 997.1129 1089.3750 1179.6056 1196.0715 1238.9715 1347.4970 1382.4949 1424.9817 1560.9605 1568.8022 3157.9470 3174.9921 3186.0228 13.5063 32.3564 23.7507 8.8550 8.0456 21.5788 32.9226 6.8354 23.9417 20.1839 12.1679 13.8968 11.5805 17.2771 19.5694 17.1043 24.0819 9.4317 3.8542 8.4310 8.9786 9.0749 9.8071 12.3809 1.6890 8.0507 10.2735 10.2590 2.5516 1.4274 6.9319 6.1566 1.3666 1.6771 1.1452 2.2193 5.5911 10.0259 3.6097 2.1843 5.2098 7.1811 1.0886 1.0937 1.1007 0.0027 0.0032 0.0926 0.0398 0.0518 0.3200 0.5028 0.1681 0.6966 0.6466 0.4140 0.5249 0.5105 0.9963 1.1979 1.4034 2.0012 0.9437 0.4339 1.5599 1.9986 2.1700 2.4903 4.0008 0.5476 2.6324 3.5387 4.1119 1.0365 0.7147 3.7275 3.4585 0.8006 1.1726 0.9389 1.8706 5.0568 10.7258 4.0649 2.6132 7.4792 10.4130 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