Gaussian 09 GINC-KIMIK2025 CBGUSER 000190249 EM64L-G09RevD.01 23-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 203.0485999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8115.inp" -scrdir="/scratch/" chk=000190249.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 000190249 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 32 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 6 6 7 8 9 9 10 11 8 10 5 7 5 6 7 8 9 10 11 12 11 13 1.6974 1.7114 1.789 1.7401 1.2348 1.4358 1.4243 1.4022 1.3939 1.3985 1.3938 1.0904 1.4089 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 4 4 7 3 3 6 1 1 6 7 7 11 2 2 8 9 9 10 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 6 4 7 8 8 6 9 9 6 10 10 11 12 12 8 11 11 10 13 13 90.8929 115.3386 113.0131 112.4014 127.2711 120.3275 108.3541 130.3771 121.2689 120.9854 121.2767 117.7379 118.2392 121.0858 120.675 119.395 118.8632 121.7418 120.6847 120.1687 119.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 5 5 4 4 8 8 4 4 7 7 3 3 6 6 1 1 6 6 7 7 12 12 2 2 8 8 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 7 7 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 6 9 3 7 8 3 9 3 9 1 10 1 10 11 12 11 12 2 11 2 11 10 13 10 13 9 13 9 13 0.0279 -0.0092 179.9958 -0.038 0.031 -179.9818 -0.0081 179.9874 -179.9964 -0.0008 -0.0018 -179.977 179.9846 0.0094 179.9868 0.0019 -0.0076 -179.9926 0.0159 -179.9849 179.991 -0.0097 0.0074 -179.9901 179.9924 -0.0051 -179.9994 -0.0019 0.0014 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 13 13 13 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= 16524 LenC2= 3041 LenP2D= 10213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01540 0.01731 0.01827 0.02005 0.02028 0.02055 0.02080 0.02089 0.02137 0.02171 0.04031 0.16005 0.16035 0.18535 0.22756 0.24775 0.25008 0.25134 0.26891 0.28932 0.31112 0.32100 0.34414 0.34773 0.35526 0.38096 0.42423 0.42741 0.44103 0.44982 0.46523 0.49450 0.76852 RFO step: Lambda=-8.38586824D-06. 1 2 3 0.00159232 0.00000344 0.00000000 0.00000466 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.38956 3.41637 3.90184 3.35162 2.38602 2.64651 2.72507 2.68616 2.67797 2.64927 2.65514 2.06422 2.68607 2.06678 1.49881 2.10142 1.86958 1.97978 2.18416 2.11924 1.97519 2.23192 2.07608 2.08507 2.13597 2.06215 2.08342 2.10745 2.09232 2.11129 2.06035 2.11155 2.11392 2.09674 2.07252 -0.00195 0.00149 -3.14082 0.00198 -0.00094 3.14035 -0.00088 3.14135 3.14099 0.00004 0.00024 -3.14127 3.14151 0.00000 -3.14093 0.00047 -0.00008 3.14132 0.00013 -3.14152 -3.14154 -0.00001 0.00008 3.14150 -3.14132 0.00010 3.14150 0.00008 -0.00003 -3.14146 -0.00032 -0.00046 0.00002 0.00048 0.00006 0.00098 0.00005 -0.00032 0.00034 0.00090 0.00012 0.00004 0.00006 0.00008 0.00004 -0.00004 0.00012 -0.00021 -0.00045 0.00067 0.00009 0.00032 -0.00040 0.00026 -0.00001 -0.00026 -0.00003 0.00009 -0.00006 -0.00002 0.00035 -0.00033 0.00036 -0.00015 -0.00020 0.00008 -0.00006 -0.00003 -0.00009 0.00005 0.00005 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00230 -0.00243 0.00365 -0.00058 -0.00240 0.00155 0.00037 -0.00048 0.00042 0.00116 -0.00006 0.00002 0.00009 0.00009 -0.00061 0.00168 -0.00079 -0.00150 -0.00005 0.00155 0.00123 0.00012 -0.00135 0.00042 0.00011 -0.00052 0.00027 -0.00026 -0.00001 0.00001 0.00073 -0.00073 0.00078 -0.00025 -0.00053 -0.00090 0.00068 0.00036 0.00093 -0.00045 -0.00058 -0.00040 -0.00010 -0.00028 0.00002 0.00010 0.00013 -0.00003 0.00000 0.00031 0.00022 -0.00003 -0.00013 0.00006 0.00003 0.00003 0.00000 0.00003 -0.00004 0.00013 0.00005 -0.00004 0.00003 -0.00002 0.00006 -0.00036 -0.00080 -0.00390 0.00160 0.00128 0.00179 -0.00021 -0.00065 0.00027 0.00136 0.00020 0.00009 -0.00005 0.00020 0.00039 -0.00157 0.00154 0.00013 -0.00196 0.00183 -0.00048 0.00142 -0.00094 0.00103 -0.00021 -0.00082 -0.00043 0.00081 -0.00038 -0.00022 0.00110 -0.00089 0.00126 -0.00061 -0.00065 0.00693 -0.00529 -0.00275 -0.00705 0.00336 0.00441 0.00314 0.00085 0.00214 -0.00015 -0.00087 -0.00111 0.00025 0.00001 -0.00240 -0.00168 0.00028 0.00100 -0.00044 -0.00024 -0.00020 0.00000 -0.00027 0.00034 -0.00098 -0.00037 0.00032 -0.00028 0.00013 -0.00047 -0.00266 -0.00323 -0.00025 0.00103 -0.00112 0.00334 0.00017 -0.00113 0.00069 0.00252 0.00014 0.00012 0.00004 0.00029 -0.00022 0.00010 0.00074 -0.00137 -0.00200 0.00337 0.00075 0.00154 -0.00229 0.00145 -0.00010 -0.00135 -0.00016 0.00055 -0.00039 -0.00021 0.00183 -0.00162 0.00204 -0.00086 -0.00119 0.00603 -0.00461 -0.00239 -0.00612 0.00291 0.00383 0.00275 0.00075 0.00187 -0.00014 -0.00077 -0.00097 0.00022 0.00001 -0.00209 -0.00146 0.00024 0.00087 -0.00038 -0.00021 -0.00017 0.00000 -0.00023 0.00030 -0.00086 -0.00032 0.00028 -0.00025 0.00011 -0.00041 3.38689 3.41314 3.90159 3.35265 2.38490 2.64985 2.72524 2.68502 2.67866 2.65179 2.65528 2.06434 2.68610 2.06707 1.49859 2.10152 1.87032 1.97841 2.18216 2.12262 1.97594 2.23346 2.07379 2.08652 2.13586 2.06080 2.08327 2.10799 2.09193 2.11108 2.06219 2.10992 2.11596 2.09588 2.07134 0.00409 -0.00313 3.13998 -0.00415 0.00197 -3.13900 0.00186 -3.14109 -3.14033 -0.00010 -0.00053 3.14094 -3.14145 0.00002 3.14016 -0.00099 0.00016 -3.14100 -0.00025 3.14146 3.14147 -0.00001 -0.00015 -3.14138 3.14101 -0.00022 -3.14141 -0.00017 0.00008 3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000978 0.000253 0.007287 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.541116e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 6 6 7 8 9 9 10 11 8 10 5 7 5 6 7 8 9 10 11 12 11 13 1.7937 1.8079 2.0648 1.7736 1.2626 1.4005 1.442 1.4215 1.4171 1.4019 1.405 1.0923 1.4214 1.0937 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 3 4 4 7 3 3 6 1 1 6 7 7 11 2 2 8 9 9 10 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 6 4 7 8 8 6 9 9 6 10 10 11 12 12 8 11 11 10 13 13 85.8755 120.4024 107.119 113.4331 125.1432 121.4238 113.1699 127.8793 118.9507 119.4655 122.3818 118.1527 119.3713 120.7478 119.8809 120.9677 118.0496 120.9827 121.1188 120.1343 118.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 7 5 5 6 5 5 4 4 8 8 4 4 7 7 3 3 6 6 1 1 6 6 7 7 12 12 2 2 8 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 7 7 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 9 3 7 8 3 9 3 9 1 10 1 10 11 12 11 12 2 11 2 11 10 13 10 13 9 13 9 -0.1115 0.0852 180.0445 0.1132 -0.0539 -180.0709 -0.0507 -180.014 -180.0343 0.0024 0.0138 180.0186 -180.0045 0.0003 180.038 0.0269 -0.0047 -180.0158 0.0076 180.0044 180.0027 -0.0005 0.0046 -180.0052 180.0156 0.0058 -180.0051 0.0046 -0.002 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.0485999999999 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; 0.000000 3.120007 0.000000 5.240772 6.199423 0.000000 3.161088 5.231797 2.540143 0.000000 4.390597 6.233051 1.788967 1.234801 0.000000 2.701522 3.977857 2.572428 1.435794 2.259146 0.000000 4.022242 4.483357 1.740129 2.376686 2.515049 1.424257 0.000000 1.697432 2.689641 3.921019 2.542870 3.591172 1.402221 2.451855 0.000000 4.553273 3.994572 2.848417 3.688789 3.906404 2.456065 1.393868 2.855854 0.000000 2.702192 1.711422 4.489771 3.769308 4.645288 2.397360 2.772290 1.398475 2.435484 0.000000 4.017768 2.691028 4.078818 4.217614 4.776067 2.792624 2.392466 2.452275 1.393773 1.408851 0.000000 5.643709 4.854910 3.108953 4.544887 4.526749 3.449206 2.168293 3.946297 1.090448 3.426946 2.163891 0.000000 4.865847 2.820512 4.997323 5.310991 5.837951 3.885846 3.390962 3.430140 2.161126 2.163685 1.093574 2.499669 0.000000 1.4447662 0.5358399 0.3908720 -10.00235 -9.99556 -9.98515 -9.97857 -9.95513 -9.95440 -9.21773 -9.21476 -7.75110 -7.04356 -7.04037 -7.02973 -7.02821 -7.02657 -7.02569 -5.77305 -5.76810 -5.76226 -1.03381 -0.88650 -0.83089 -0.82254 -0.76738 -0.73778 -0.69045 -0.62884 -0.57767 -0.56265 -0.50483 -0.48385 -0.46741 -0.44143 -0.44136 -0.40812 -0.39532 -0.38842 -0.35474 -0.34191 -0.33095 -0.32838 -0.30903 -0.28489 -0.28459 -0.26359 -0.23385 -0.23295 -0.11581 -0.07291 -0.06203 -0.04896 -0.01812 0.03523 0.04164 0.06731 0.10016 0.12657 0.14214 0.16631 0.18402 0.21415 0.23554 0.23600 0.27071 0.30046 0.30694 0.31190 0.31710 0.34101 0.34535 0.34877 0.35994 0.36171 0.37000 0.38415 0.39191 0.41193 0.43793 0.45182 0.46480 0.47225 0.48605 0.50257 0.51122 0.54941 0.55833 0.56414 0.59058 0.60568 0.63031 0.65346 0.65741 0.66481 0.68319 0.70190 0.70636 0.72468 0.78808 0.84241 0.86554 0.90766 0.91946 0.97954 1.00717 1.06571 1.08893 1.13858 1.18839 1.21825 1.36416 1.40352 5.04727 5.09567 5.14310 5.82967 5.83951 5.86510 5.86847 5.89500 5.93458 7.37134 8.75692 8.94760 22.21200 22.51770 22.53186 22.60687 22.64174 22.75364 31.31079 31.53495 191.63210 217.66165 217.87750 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 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0.70398 0.72416 0.00024 -0.70149 -0.31547 -0.00063 -0.93558 -0.24881 0.87128 -0.00165 1.49763 0.05946 1.22378 0.03642 0.00113 0.66957 0.00227 -0.00049 1.97444 -1.73926 0.11028 -1.29630 -0.00052 0.92304 0.86961 -0.43094 -0.00038 -0.12653 -1.10717 -1.18830 0.41795 -1.30325 0.15359 0.17595 1.79764 1.14916 -0.48937 3.38982 0.48564 -0.45680 -2.73504 -1.63098 0.00003 -0.14505 0.13237 -0.00001 0.04335 0.04474 0.00004 0.06501 0.07557 -0.18478 -0.22054 0.12947 -0.03762 -0.02628 -0.18077 -0.05225 0.00708 -0.06410 -0.02725 -0.03074 -0.03831 -0.04812 0.02490 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22402 0.97474 1.00917 1.09824 0.90939 1.80276 1.78393 1.80190 0.22643 0.22817 0.22720 0.93403 0.69221 0.91477 0.87460 0.51407 0.92838 0.74382 1.22403 0.97453 1.00965 1.09182 0.92118 1.78330 1.80324 1.80227 0.22827 0.22661 0.22743 0.68356 0.93741 0.91675 0.51244 0.90910 0.95037 0.74114 1.22718 0.97949 1.00565 1.11261 0.84560 1.79373 1.79464 1.80632 0.21111 0.21052 0.20926 0.64676 0.66370 0.80422 0.32108 0.39265 0.82395 1.15992 0.82999 0.91403 0.74766 0.88933 1.13139 0.86177 -0.01220 0.23895 0.24934 1.16041 0.82951 0.94313 0.91650 1.07196 0.84421 0.83976 0.22149 0.13786 0.29119 1.17434 0.81383 0.76639 0.33960 0.89330 0.85282 0.85817 -0.25206 -0.12124 0.20686 1.17429 0.81391 0.74261 0.69134 0.88962 0.93603 0.81833 0.02564 0.11532 0.28544 1.17427 0.81391 0.74253 0.64359 0.93828 0.83726 0.85262 0.02602 -0.04298 0.23885 1.17432 0.81413 0.75145 0.51433 0.90644 0.94787 0.78355 -0.00958 0.14103 0.21286 1.17431 0.81395 0.74753 0.60908 0.81090 0.94516 0.85939 -0.07861 0.00989 0.25009 1.17438 0.81407 0.75722 0.50983 0.94118 0.91409 0.76254 0.08502 0.03668 0.21645 0.51277 0.22488 0.51009 0.22441 1.6779 3.7442 0.0004 4.1030 -89.8311 -79.5856 -83.7245 -2.7502 -0.0004 0.0009 -5.4507 4.7948 0.6559 -2.7502 -0.0004 0.0009 -19.6114 47.4814 -0.0024 0.1184 23.6853 0.0028 -15.1977 4.1424 0.0025 -0.0010 -2271.9429 -908.0954 -90.6936 98.0144 -0.0163 115.7431 0.0152 -0.0097 0.0131 -536.2177 -388.3306 -186.0607 0.0055 -0.0002 44.1663 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0485999999999 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; 0.000000 3.292989 0.000000 5.439067 6.405174 0.000000 3.137666 5.304880 2.718876 0.000000 4.399151 6.405881 2.064766 1.262628 0.000000 2.783185 4.108099 2.690318 1.400470 2.311987 0.000000 4.139217 4.641389 1.773603 2.376357 2.623384 1.442047 0.000000 1.793676 2.800372 4.047923 2.504721 3.637972 1.421453 2.497481 0.000000 4.662575 4.100840 2.870606 3.685728 4.040484 2.462953 1.417123 2.869237 0.000000 2.806446 1.807865 4.597345 3.743938 4.731274 2.422071 2.834753 1.401934 2.461467 0.000000 4.128645 2.775879 4.134826 4.199390 4.890093 2.804532 2.436293 2.457118 1.405039 1.421405 0.000000 5.754846 4.942209 3.099085 4.562199 4.690144 3.462808 2.187300 3.961386 1.092340 3.447588 2.167162 0.000000 4.977128 2.869050 5.035671 5.293039 5.957334 3.897944 3.431343 3.434115 2.170993 2.170686 1.093692 2.498306 0.000000 1.3394379 0.5109784 0.3698756 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= 134 134 134 134 134 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 16524 LenC2= 3024 LenP2D= 10102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.66D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1656.59072055199 -1656.53819311961 0.052527432371 -1656.68602881102 -0.147835691409 -1656.67453468082 0.011494130202 -1656.74973971987 -0.075205039049 -1656.76382248646 -0.014082766590 -1656.76492480642 -0.001102319959 -1656.76508934348 -0.000164537061 -1656.76511619431 -0.000026850823 -1656.76511825474 -0.000002060434 -1656.76512766465 -0.000009409912 -1656.76512774370 -0.000000079050 -1656.76512739087 0.000000352835 -1656.76512794815 -0.000000557281 -1656.76512798174 -0.000000033590 -1656.76512798254 -0.000000000801 -1656.76512798264 -0.000000000100 -1656.76512798267 -0.000000000030 -1656.76512798267 0.000000000000 -1656.76512798 19 1.652530344502e+03 -5.582200338085e+03 1.441913460136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.60147092e-01 1.47308749e+00 1.75030649e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 16 7 7 6 6 6 6 6 6 1 1 0.010915577 -0.048866024 -0.000000832 0.048267403 -0.007186966 0.000003809 -0.027330427 0.052911700 -0.000023492 0.076805734 -0.029952743 -0.000060669 -0.069914835 -0.011850593 0.000040643 -0.008378673 -0.004611836 0.000030198 0.003868885 -0.009383093 -0.000003969 -0.012102702 0.029451576 0.000026948 -0.000168784 0.012808175 0.000016061 -0.027044770 0.008563232 -0.000016847 0.004032853 0.006680614 -0.000003802 0.000514705 0.001718184 -0.000005395 0.000535033 -0.000282227 -0.000002654 0.076805734 0.024020027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1656.78895965426 -1656.78900219475 -0.000042540486 -1656.78889679609 0.000105398663 -1656.78900793100 -0.000111134918 -1656.78901543160 -0.000007500595 -1656.78901577038 -0.000000338777 -1656.78901580137 -0.000000030997 -1656.78901580108 0.000000000294 -1656.78901580199 -0.000000000913 -1656.78901580203 -0.000000000036 -1656.78901580202 0.000000000014 -1656.78901580202 -0.000000000004 -1656.78901580 12 1.651575609820e+03 -5.533619885119e+03 1.418308455916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 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 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 -100.737722 -100.732876 -88.134375 -14.110601 -14.098006 -10.015070 -10.006631 -10.000550 -9.989366 -9.963320 -9.960145 -9.216396 -9.211718 -7.734353 -7.042957 -7.038014 -7.028398 -7.027236 -7.023580 -7.022984 -5.755903 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3.070447 2.673181 3.162610 2.554960 2.790220 2.592766 3.079480 2.721588 3.039418 2.950808 2.978225 3.108400 3.016000 3.463399 3.091218 3.559898 3.913090 3.299091 3.818866 13.838166 13.878699 13.863952 16.517338 16.522539 16.513425 16.577829 16.579316 16.506859 29.755691 34.825131 34.916185 57.410461 57.405167 57.412523 57.394717 57.396109 57.383039 80.091716 80.047107 495.231711 561.848421 562.057989 1.651575609820D+03 PT501.500S 2017-10-23T14:34:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N C C C C C C H H 0.112183 0.054201 0.410378 -0.010172 -0.255997 0.467985 -0.492524 -0.224348 -0.236395 -0.141682 -0.211476 0.262346 0.265500 0.00000 -10.01507 -10.00663 -10.00055 -9.98937 -9.96332 -9.96014 -9.21640 -9.21172 -7.73435 -7.04296 -7.03801 -7.02840 -7.02724 -7.02358 -7.02298 -5.75590 -5.75219 -5.74643 -1.01318 -0.86638 -0.80970 -0.80912 -0.74488 -0.74418 -0.68675 -0.63553 -0.57404 -0.55817 -0.49542 -0.47335 -0.45759 -0.43600 -0.43506 -0.40446 -0.38488 -0.38417 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74386 1.22398 0.97512 1.00943 1.10013 0.91562 1.80279 1.78182 1.80230 0.22675 0.22883 0.22745 0.93039 0.65866 0.91646 0.90302 0.54343 0.94797 0.74385 1.22400 0.97488 1.00993 1.09433 0.92351 1.78144 1.80315 1.80259 0.22892 0.22694 0.22767 0.65310 0.93228 0.91767 0.54466 0.93442 0.96723 0.74116 1.22716 0.98002 1.00590 1.10404 0.89996 1.79129 1.79566 1.80537 0.21201 0.21124 0.21018 0.60728 0.65827 0.78103 0.31549 0.55683 0.84988 1.15983 0.83013 0.90667 0.72641 0.91540 1.11088 0.86947 -0.03884 0.25724 0.27093 1.16081 0.82921 0.97541 0.95012 1.00661 0.76215 0.82805 0.16084 0.19436 0.27853 1.17435 0.81389 0.76832 0.32620 0.88198 0.84404 0.87355 -0.28600 -0.13375 0.20680 1.17440 0.81393 0.74228 0.71486 0.88621 0.91459 0.79095 0.02512 0.15738 0.27978 1.17440 0.81393 0.73728 0.70156 0.91994 0.80131 0.83970 0.02249 -0.03773 0.23734 1.17436 0.81415 0.75334 0.52128 0.89613 0.94536 0.77732 -0.02946 0.14555 0.21901 1.17442 0.81400 0.74151 0.65734 0.77533 0.92988 0.85002 -0.06985 -0.03375 0.24897 1.17441 0.81408 0.75918 0.52039 0.93896 0.91053 0.75408 0.08449 0.03567 0.21969 0.51128 0.22556 0.50893 0.22311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N C C C C C C H H 0.061982 0.009441 0.247230 -0.008136 -0.146102 0.530624 -0.499502 -0.210238 -0.217035 -0.087881 -0.211492 0.263151 0.267956 0.00000 5.70132748e-01 1.28456097e+00 -5.90060585e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4491 3.2650 -0.0015 3.5722 -90.6286 -79.0435 -84.5661 -0.4437 0.0058 -0.0002 -5.8826 5.7026 0.1800 -0.4437 0.0058 -0.0002 -23.8125 44.9930 0.0362 -0.9971 19.8069 -0.0083 -14.8900 3.7741 0.0060 0.0004 -2359.8271 -972.5731 -92.3141 124.3052 0.0137 137.9099 0.0188 -0.0663 0.0243 -563.6402 -409.0926 -199.4338 0.0137 -0.0035 50.4689 0 -1656.7890158 2.413E-9 5.804E-4 -4.3735415,4.2397129,0.1338286,-0.3298719,0.0043069,-0.0001273 C01[X(C6H2Cl2N2S1)] 0.5701327 1.284561 -0.0005901 @ -0.000024944 0.000327167 -0.000000671 -0.000474897 -0.000033341 0.000003514 -0.000502265 0.000004787 0.000115363 -0.000649841 -0.000790563 0.000158553 -0.000023904 0.000086245 -0.000172181 0.001629348 0.001330090 -0.000009578 -0.000400246 -0.000146847 -0.000080078 -0.001090686 -0.001494881 -0.000001832 0.000268801 0.000229016 -0.000014914 0.001554305 0.000722217 -0.000003412 -0.000450443 -0.000329023 -0.000006432 0.000078793 0.000065404 0.000005898 0.000085978 0.000029729 0.000005771 203.0485999999999 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000190249 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H2Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.0485999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30291.inp" -scrdir="/scratch/" chk=000190249-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190249 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 32 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 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 (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| 0.001649 0.000582 0.005627 0.002073 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.203243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.9468204685 138 308 138 51 51 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0485999999999 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; 0.000000 3.292990 0.000000 5.439066 6.405174 0.000000 3.137665 5.304879 2.718876 0.000000 4.399151 6.405881 2.064765 1.262629 0.000000 2.783186 4.108099 2.690317 1.400470 2.311987 0.000000 4.139217 4.641389 1.773604 2.376357 2.623384 1.442047 0.000000 1.793676 2.800372 4.047923 2.504721 3.637972 1.421453 2.497481 0.000000 4.662575 4.100840 2.870606 3.685728 4.040484 2.462952 1.417122 2.869237 0.000000 2.806447 1.807865 4.597345 3.743938 4.731274 2.422071 2.834753 1.401935 2.461467 0.000000 4.128645 2.775879 4.134825 4.199389 4.890092 2.804531 2.436292 2.457118 1.405039 1.421405 0.000000 5.754846 4.942209 3.099085 4.562199 4.690143 3.462808 2.187300 3.961387 1.092340 3.447588 2.167162 0.000000 4.977129 2.869050 5.035671 5.293039 5.957333 3.897944 3.431342 3.434115 2.170993 2.170685 1.093692 2.498305 0.000000 C6H2Cl2N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0485999999999 AuxInfo=1/0/N:11,9,10,7,8,6,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2/rA:13ClClSN2N2C3C3C3C3C3C3HH/rB:;;;s3s4;s4;s3s6;s1s6;s7;s2s8;s9s10;s9;s11;/rC:;;;;;;;;;;;;; 1.3394378 0.5109785 0.3698757 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= 16524 LenC2= 3024 LenP2D= 10102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.66D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1656.64490340107 -1656.55998425770 0.084919143366 -1656.68798816692 -0.128003909221 -1656.68854771122 -0.000559544300 -1656.77594830338 -0.087400592157 -1656.78616180910 -0.010213505717 -1656.78775079012 -0.001588981022 -1656.78877223567 -0.001021445550 -1656.78885474054 -0.000082504870 -1656.78885927788 -0.000004537345 -1656.78903891047 -0.000179632586 -1656.78903863008 0.000000280384 -1656.78903853576 0.000000094327 -1656.78903914040 -0.000000604640 -1656.78903918866 -0.000000048262 -1656.78903919218 -0.000000003517 -1656.78903919293 -0.000000000752 -1656.78903919299 -0.000000000067 -1656.78903919300 -0.000000000005 -1656.78903919299 0.000000000007 -1656.78903919 20 1.651575700601e+03 -5.533620139124e+03 1.418308578862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418760. IVT= 77584 IEndB= 77584 NGot= 402653184 MDV= 356577165 LenX= 356577165 LenY= 356557680 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= 9591 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47345447. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.06D-14 2.38D-09 XBig12= 5.38D+02 1.20D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.06D-14 2.38D-09 XBig12= 3.65D+02 4.81D+00. 39 vectors produced by pass 2 Test12= 1.06D-14 2.38D-09 XBig12= 2.49D+00 3.31D-01. 39 vectors produced by pass 3 Test12= 1.06D-14 2.38D-09 XBig12= 5.88D-03 1.12D-02. 39 vectors produced by pass 4 Test12= 1.06D-14 2.38D-09 XBig12= 6.55D-06 3.01D-04. 16 vectors produced by pass 5 Test12= 1.06D-14 2.38D-09 XBig12= 1.77D-09 6.11D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 2.38D-09 XBig12= 1.62D-13 5.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.748 -2.660 129.319 -0.013 0.013 40.267 403.570 -35.658 363.260 -0.036 0.088 58.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT366.800S 2017-10-23T14:35:53.000+02:00 -100.73771 -100.73287 -88.13438 -14.11060 -14.09801 -10.01506 -10.00663 -10.00055 -9.98937 -9.96331 -9.96014 -9.21639 -9.21172 -7.73436 -7.04295 -7.03801 -7.02839 -7.02723 -7.02358 -7.02298 -5.75591 -5.75220 -5.74644 -1.01318 -0.86637 -0.80970 -0.80912 -0.74487 -0.74418 -0.68675 -0.63553 -0.57403 -0.55817 -0.49542 -0.47334 -0.45759 -0.43600 -0.43506 -0.40446 -0.38487 -0.38417 -0.35638 -0.33983 -0.33673 -0.32197 -0.30653 -0.28651 -0.27899 -0.26632 -0.25327 -0.23356 -0.13380 -0.11018 -0.08068 -0.06482 -0.05670 -0.00809 0.01897 0.05762 0.09724 0.12068 0.14013 0.16631 0.17691 0.20799 0.23474 0.23522 0.24209 0.29810 0.29827 0.31090 0.32258 0.32852 0.34034 0.34403 0.34937 0.35624 0.36500 0.38178 0.39307 0.40676 0.42647 0.44764 0.45028 0.46622 0.48292 0.49784 0.50547 0.55140 0.55404 0.56637 0.58173 0.59258 0.61860 0.63797 0.65888 0.65945 0.68121 0.70079 0.70541 0.72633 0.78313 0.82855 0.86450 0.90044 0.90842 0.97022 0.98328 1.05609 1.08695 1.13179 1.17142 1.21082 1.35342 1.38066 5.06239 5.10734 5.14247 5.83267 5.83349 5.86577 5.86921 5.89229 5.93289 7.38707 8.71892 8.88845 22.20202 22.50541 22.52009 22.59333 22.62073 22.72823 31.29430 31.49136 191.63783 217.61185 217.80291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N C C C C C C H H 0.061896 0.009503 0.247263 -0.008084 -0.146084 0.530653 -0.499772 -0.210083 -0.216888 -0.088046 -0.211407 0.263110 0.267938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S N N C C C C C C 0.061896 0.009503 0.247263 -0.008084 -0.146084 0.530653 -0.499772 -0.210083 0.046222 -0.088046 0.056531 0.00000 -2.77474076e-01 -1.37780463e+00 -5.89822226e-04 1.72747582e+02 -2.66019330e+00 1.29319337e+02 -1.34478349e-02 1.28189596e-02 4.02672739e+01 -8.6342 -4.2053 0.0018 0.0023 0.0026 2.9881 84.3709 120.8551 183.2299 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 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 84.3481 120.8503 183.2299 203.7733 227.6364 287.8441 316.8748 328.2861 381.5378 461.0305 465.7879 538.7320 549.4984 593.9837 601.7160 733.6645 735.4864 804.5769 809.6284 865.1021 954.3985 1078.4846 1128.3793 1172.9538 1183.5218 1327.9975 1402.3920 1414.7902 1469.7981 1520.5711 1582.6143 3167.7686 3187.1891 12.9980 16.8915 30.1451 19.6629 6.2712 7.2694 21.6213 19.9475 16.7014 6.4946 6.6141 5.4313 9.8777 11.2219 6.7416 11.5085 9.5875 10.2482 1.3461 8.2231 1.3389 8.6178 2.4686 2.4007 2.1707 3.1344 4.8662 3.6947 12.2054 7.5900 8.4604 1.0886 1.0975 0.0545 0.1453 0.5963 0.4811 0.1915 0.3549 1.2791 1.2666 1.4324 0.8133 0.8455 0.9288 1.7573 2.3327 1.4381 3.6498 3.0557 3.9087 0.5199 3.6260 0.7186 5.9057 1.8519 1.9460 1.7915 3.2569 5.6387 4.3572 15.5353 10.3397 12.4850 6.4360 6.5688 1.2908 0.2240 0.0221 0.1649 1.0454 0.1777 26.7624 23.3163 1.7857 14.5858 5.1334 4.6336 0.0464 5.1364 3.5182 36.3234 0.9463 51.9604 40.9526 31.2541 0.0018 29.1309 13.7897 8.9631 13.8770 16.1011 65.8424 43.8590 161.3097 5.1357 0.9588 0.0004 0.8927 17 17 16 7 7 6 6 6 6 6 6 1 1 0.00 0.00 0.26 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.36 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 0.13 0.00 0.00 0.37 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