Gaussian 09 GINC-KIMIK2074 CBGUSER 000288711 EM64L-G09RevD.01 14-Apr-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 213.0003999999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20623.inp" -scrdir="/scratch/" chk=000288711.chk nprocshared=4 mem=3GB #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 000288711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (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 4 4 5 6 7 7 8 8 9 10 10 11 11 9 12 13 5 7 16 6 13 8 9 10 13 11 12 14 12 15 1.714 1.7152 1.2003 1.3653 1.4133 1.0274 1.2376 1.4736 1.4169 1.4176 1.4064 1.4878 1.3874 1.39 1.0975 1.4078 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 5 4 4 8 7 7 10 1 1 7 8 8 12 9 9 12 2 2 10 3 3 6 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 6 13 8 9 9 10 13 13 7 11 11 12 14 14 12 15 15 10 11 11 6 8 8 121.3613 117.2157 121.423 122.7118 124.9121 118.0521 122.7755 119.1723 119.9715 119.7181 120.3104 119.4086 119.7032 120.8882 119.288 119.3056 121.4064 118.8399 120.7721 120.388 119.5554 118.6046 121.8401 120.0909 126.6646 113.2445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 7 16 5 5 16 16 4 5 5 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 1 1 7 7 8 8 14 14 9 9 15 15 4 4 4 4 4 4 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 7 7 7 7 6 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 6 8 9 8 9 13 3 8 10 13 10 13 1 11 1 11 12 14 12 14 3 6 3 6 12 15 12 15 2 11 2 11 2 10 2 10 0.0173 179.9562 -0.0096 -179.9993 -179.946 0.0644 -0.0268 179.9929 0.0265 -179.9871 0.0116 0.003 -179.9984 -0.0124 179.9916 179.998 0.002 -0.0017 179.9972 179.9996 -0.0014 -179.9819 -0.0182 0.0167 179.9805 179.996 0.0071 -0.0081 -179.9969 -179.995 -0.0045 0.006 179.9965 -180.0 0.0094 -0.0111 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 4278 NPrTT= 21601 LenC2= 3839 LenP2D= 13202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00863 0.01128 0.01582 0.01607 0.01683 0.01807 0.02015 0.02044 0.02087 0.02113 0.02126 0.02149 0.02168 0.15373 0.15992 0.16066 0.17299 0.23056 0.23793 0.24560 0.24969 0.25000 0.25000 0.25041 0.25437 0.28500 0.33437 0.33890 0.33980 0.34191 0.34287 0.39666 0.40972 0.42513 0.43242 0.43311 0.44759 0.46263 0.48114 0.49870 0.77311 1.00180 RFO step: Lambda=-1.08125443D-05. 1 2 3 0.00145894 0.00000379 0.00000000 0.00000481 0.00000271 0.00000271 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.43522 3.42527 2.37317 2.66607 2.62313 1.93215 2.47472 2.79415 2.69795 2.68674 2.67688 2.80233 2.64274 2.64615 2.06656 2.68276 2.06617 2.18321 1.97380 2.12618 2.08099 2.13046 2.05201 2.15205 2.07912 2.09923 2.07202 2.11193 2.07390 2.09768 2.11161 2.07506 2.07078 2.13735 2.07220 2.10435 2.10664 2.09357 2.06047 2.12915 2.07049 2.16502 2.04768 0.00005 -3.14153 -0.00010 3.14140 3.14148 -0.00021 0.00029 -3.14077 -0.00057 3.14145 -0.00020 -0.00005 3.14149 0.00011 -3.14148 -3.14158 0.00002 0.00005 -3.14158 -3.14149 0.00007 3.14063 0.00051 -0.00102 -3.14114 -3.14157 -0.00001 0.00002 3.14158 3.14157 -0.00002 0.00002 -3.14157 3.14158 -0.00002 0.00001 -3.14158 -0.00003 -0.00006 0.00033 -0.00052 -0.00002 0.00001 -0.00006 -0.00186 -0.00006 -0.00016 0.00004 0.00016 -0.00021 -0.00032 -0.00004 -0.00003 -0.00015 -0.00033 0.00031 0.00002 0.00017 0.00030 -0.00008 0.00022 -0.00014 -0.00011 -0.00001 0.00012 -0.00025 -0.00018 0.00044 -0.00003 -0.00003 0.00006 -0.00050 0.00030 0.00020 -0.00022 -0.00012 0.00034 0.00010 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 0.00168 0.00137 0.00037 -0.00032 0.00016 0.00176 -0.00260 0.00081 -0.00027 0.00009 -0.00102 -0.00046 -0.00086 -0.00015 -0.00058 -0.00035 -0.00086 -0.00052 0.00137 -0.00054 0.00079 0.00064 0.00073 -0.00137 0.00029 -0.00023 -0.00007 -0.00139 -0.00069 0.00208 -0.00079 0.00009 0.00070 -0.00214 0.00137 0.00078 -0.00090 -0.00103 0.00193 0.00021 -0.00040 0.00019 0.00003 -0.00004 -0.00005 -0.00008 0.00003 0.00000 0.00009 0.00026 -0.00019 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00031 0.00017 -0.00032 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00056 -0.00061 -0.00020 -0.00114 0.00005 -0.00012 -0.00087 -0.00469 -0.00058 -0.00022 0.00013 0.00128 -0.00012 -0.00014 -0.00006 0.00043 -0.00029 -0.00064 0.00193 -0.00129 0.00086 0.00036 -0.00065 0.00036 0.00029 -0.00071 0.00015 0.00056 -0.00037 -0.00044 0.00080 0.00044 -0.00041 -0.00003 -0.00116 0.00074 0.00041 -0.00042 0.00009 0.00034 0.00024 -0.00015 -0.00008 -0.00084 0.00006 0.00104 0.00140 0.00007 0.00043 -0.00167 -0.00578 0.00374 0.00078 0.00118 0.00044 0.00084 -0.00042 -0.00062 -0.00005 -0.00026 -0.00034 -0.00002 -0.00075 -0.00043 0.00669 -0.00340 0.00709 -0.00299 -0.00022 -0.00011 -0.00001 0.00010 0.00013 0.00006 -0.00019 -0.00027 0.00004 0.00011 -0.00006 0.00000 0.00128 0.00107 0.00117 -0.00078 -0.00027 0.00004 0.00088 -0.00728 0.00023 -0.00049 0.00021 0.00027 -0.00057 -0.00101 -0.00021 -0.00015 -0.00064 -0.00149 0.00141 0.00008 0.00032 0.00115 -0.00001 0.00109 -0.00108 -0.00043 -0.00007 0.00050 -0.00175 -0.00113 0.00288 -0.00035 -0.00032 0.00067 -0.00330 0.00211 0.00119 -0.00133 -0.00094 0.00227 0.00043 -0.00056 0.00010 -0.00081 0.00002 0.00099 0.00132 0.00010 0.00043 -0.00158 -0.00552 0.00356 0.00074 0.00112 0.00043 0.00081 -0.00037 -0.00058 -0.00004 -0.00025 -0.00033 -0.00003 -0.00072 -0.00042 0.00638 -0.00323 0.00677 -0.00285 -0.00024 -0.00012 -0.00002 0.00010 0.00014 0.00005 -0.00017 -0.00027 0.00004 0.00013 -0.00008 0.00001 3.43650 3.42634 2.37434 2.66530 2.62285 1.93219 2.47560 2.78687 2.69819 2.68625 2.67709 2.80260 2.64217 2.64514 2.06635 2.68260 2.06553 2.18171 1.97521 2.12626 2.08132 2.13161 2.05200 2.15314 2.07804 2.09881 2.07195 2.11243 2.07214 2.09654 2.11450 2.07471 2.07046 2.13801 2.06889 2.10646 2.10783 2.09224 2.05953 2.13142 2.07092 2.16445 2.04778 -0.00075 -3.14151 0.00090 -3.14047 3.14159 0.00022 -0.00129 3.13689 0.00298 -3.14099 0.00092 0.00038 -3.14088 -0.00026 3.14113 3.14156 -0.00024 -0.00028 3.14157 3.14098 -0.00035 -3.13617 -0.00272 0.00575 3.13920 3.14138 -0.00012 -0.00001 -3.14150 -3.14147 0.00003 -0.00015 3.14135 -3.14157 0.00011 -0.00007 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001856 0.000259 0.006284 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180603e-05 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 4 4 5 6 7 7 8 8 9 10 10 11 11 9 12 13 5 7 16 6 13 8 9 10 13 11 12 14 12 15 1.8178 1.8126 1.2558 1.4108 1.3881 1.0224 1.3096 1.4786 1.4277 1.4218 1.4165 1.4829 1.3985 1.4003 1.0936 1.4197 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 A22 A23 A24 A25 A26 5 5 7 4 5 4 4 8 7 7 10 1 1 7 8 8 12 9 9 12 2 2 10 3 3 6 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 6 13 8 9 9 10 13 13 7 11 11 12 14 14 12 15 15 10 11 11 6 8 8 125.0885 113.0903 121.8212 119.232 122.0665 117.5717 123.3032 119.125 120.2773 118.718 121.0048 118.8256 120.188 120.9865 118.892 118.6471 122.4609 118.728 120.5705 120.7014 119.9526 118.0563 121.9912 118.6304 124.0463 117.3232 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 7 16 5 5 16 16 4 5 5 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 1 1 7 7 8 8 14 14 9 9 15 4 4 4 4 4 4 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 7 7 7 7 6 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 6 8 9 8 9 13 3 8 10 13 10 13 1 11 1 11 12 14 12 14 3 6 3 6 12 15 12 15 2 11 2 11 2 10 2 0.0031 -179.9962 -0.0055 -180.0113 179.9937 -0.012 0.0169 180.0469 -0.0328 -180.0081 -0.0115 -0.0027 -180.006 0.0064 180.0067 180.0006 0.0009 0.0027 180.0005 180.0061 0.0039 -180.0552 0.0292 -0.0585 180.0258 180.0011 -0.0003 0.0009 -180.0005 -180.0011 -0.0009 0.0012 180.0014 -180.0007 -0.0009 0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0003999999999 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.368156 0.000000 6.345650 5.449718 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-0.44362 0.24437 0.06916 -0.49022 -0.46149 0.64447 0.16134 0.85058 0.03096 0.00008 -0.00003 -0.03735 0.15327 0.02719 -0.13749 -0.12037 0.02987 -0.01603 0.00190 -0.00135 0.02646 0.01726 -0.00060 0.00220 -0.05374 0.04787 0.00544 -0.00301 -0.02470 0.00635 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22403 0.97458 1.00955 1.09029 0.93024 1.80322 1.78296 1.80261 0.22663 0.22817 0.22730 0.93625 0.68031 0.92219 0.93336 0.50098 0.94934 0.74382 1.22403 0.97452 1.00967 1.09149 0.92363 1.78914 1.79744 1.80225 0.22774 0.22709 0.22743 0.75823 0.86338 0.91629 0.63189 0.80647 0.95130 1.13247 0.85917 0.97862 0.83429 1.32334 1.09734 0.98000 0.42591 0.19304 0.33081 1.15921 0.83098 0.83425 0.74868 0.92641 1.00450 1.15540 0.13119 0.21610 0.44085 1.16014 0.82981 0.93413 0.76011 0.99806 0.99954 0.82251 0.16758 0.08829 0.23698 1.15993 0.82999 0.91315 0.75999 1.14775 0.88920 0.84747 0.28453 -0.03507 0.26759 1.17430 0.81390 0.75875 0.30344 0.85565 0.91909 0.82580 -0.15906 -0.19127 0.18645 1.17428 0.81388 0.75293 0.46305 0.92768 0.90314 0.80593 0.01972 -0.20477 0.24134 1.17428 0.81394 0.74420 0.65153 0.95343 0.80332 0.86694 0.08328 -0.05361 0.26261 1.17433 0.81398 0.75071 0.55602 0.90108 0.97018 0.75935 0.02754 0.18571 0.19044 1.17435 0.81402 0.75289 0.51339 0.94512 0.90784 0.77614 0.12050 -0.01160 0.19750 1.17435 0.81399 0.75334 0.61569 0.86357 0.90982 0.83472 -0.03516 -0.02015 0.25297 1.17445 0.81393 0.79219 0.25651 0.89520 0.88291 0.74942 0.16910 0.05902 0.17008 0.50269 0.19951 0.50556 0.21119 0.47940 0.17621 4.5205 4.0123 -0.0017 6.0443 -101.7143 -87.4308 -86.7213 -6.1318 0.0046 -0.0024 -9.7588 4.5247 5.2342 -6.1318 0.0046 -0.0024 -28.6228 3.4063 -0.0194 -21.5035 12.3342 -0.0170 -38.3370 -11.7054 -0.0145 0.0047 -2468.9631 -1588.5799 -87.8606 49.0909 0.0755 -41.6877 -0.0787 0.0406 -0.0679 -682.3631 -396.9275 -287.5872 -0.0243 0.0259 16.0206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0003999999999 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.560812 0.000000 6.468069 5.531626 0.000000 3.090792 6.012449 4.037454 0.000000 4.487379 6.887994 3.549232 1.410826 0.000000 5.362567 6.609906 2.354323 2.347316 1.309563 0.000000 2.796103 4.625268 3.674880 1.388099 2.483697 2.848294 0.000000 4.125894 4.103455 2.421044 2.408258 2.862080 2.529477 1.427695 0.000000 1.817839 4.081060 4.872264 2.472947 3.790406 4.269667 1.421764 2.456756 0.000000 4.651716 2.789387 2.920860 3.711314 4.278592 3.840487 2.466624 1.416545 2.833954 0.000000 2.795877 2.778745 5.143225 3.741364 4.938165 5.150630 2.454479 2.837046 1.398480 2.466283 0.000000 4.111035 1.812575 4.316749 4.199888 5.110316 4.953877 2.812936 2.425725 2.424809 1.400280 1.419654 0.000000 5.295202 5.310905 1.255827 2.783617 2.440742 1.478603 2.504395 1.482930 3.806045 2.523846 4.319693 3.794410 0.000000 5.744982 2.963869 2.613991 4.572145 4.893102 4.185840 3.447722 2.165139 3.927342 1.093577 3.468017 2.190999 2.722552 0.000000 2.936990 2.906220 6.218059 4.637429 5.914072 6.213951 3.447349 3.930378 2.169459 3.453155 1.093369 2.189949 5.413062 4.371114 0.000000 2.676494 6.633819 5.053992 1.022450 2.041391 3.217032 2.113975 3.354585 2.726638 4.568282 4.113605 4.842842 3.802378 5.497668 4.845048 0.000000 0.7153731 0.5250926 0.3028194 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= 145 146 146 146 146 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 4278 NPrTT= 21601 LenC2= 3827 LenP2D= 13091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.65D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 145 145 145 145 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1427.00395884328 -1426.04388297521 0.960075868071 -1426.79956292461 -0.755679949396 -1427.23252430093 -0.432961376323 -1427.23620908322 -0.003684782293 -1427.25851056133 -0.022301478104 -1427.25909243853 -0.000581877202 -1427.25971343073 -0.000620992200 -1427.25976298942 -0.000049558695 -1427.25977505337 -0.000012063949 -1427.25977733463 -0.000002281260 -1427.25996716845 -0.000189833816 -1427.25996718940 -0.000000020955 -1427.25996702957 0.000000159830 -1427.25996740394 -0.000000374369 -1427.25996744990 -0.000000045960 -1427.25996745266 -0.000000002763 -1427.25996745268 -0.000000000020 -1427.25996745269 -0.000000000009 -1427.25996745272 -0.000000000028 -1427.25996745 20 1.423350325855e+03 -5.208207633226e+03 1.437881633821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 402653184 MDV= 334952461 LenX= 334952461 LenY= 334928916 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77851861e+00 1.57856319e+00 -6.62473487e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 7 7 7 6 6 6 6 6 6 6 1 1 1 0.002392750 0.049830677 0.000004249 0.040143534 -0.025540301 -0.000000244 -0.012737158 -0.077225885 -0.000020547 0.043239716 -0.004330805 -0.000052561 -0.029166683 0.080887532 0.000016172 -0.019151425 -0.081501037 -0.000032033 -0.007791160 0.012218007 0.000012456 -0.003065671 -0.008308424 -0.000020364 -0.006774703 -0.032093675 -0.000008105 -0.003309729 -0.007882874 0.000000216 0.006007850 0.000284658 0.000015007 -0.022954204 0.014531477 -0.000010406 0.019159447 0.082425253 0.000076704 -0.001016791 0.002450477 -0.000001089 -0.001196741 -0.000048132 -0.000004647 -0.003779030 -0.005696949 0.000025192 0.082425253 0.027612529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.28156056439 -1427.28159820124 -0.000037636848 -1427.28157595142 0.000022249827 -1427.28162222670 -0.000046275288 -1427.28162455125 -0.000002324549 -1427.28162476548 -0.000000214224 -1427.28162481482 -0.000000049343 -1427.28162482112 -0.000000006301 -1427.28162482142 -0.000000000295 -1427.28162482145 -0.000000000039 -1427.28162482145 0.000000000002 -1427.28162482 11 1.422469461323e+03 -5.171854765461e+03 1.420240872962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 402653184 MDV= 334952461 LenX= 334952461 LenY= 334928916 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.758304 -100.737328 -18.775763 -14.125977 -14.117158 -14.065161 -10.033124 -10.024029 -10.023715 -10.013222 -9.978622 -9.977695 -9.964183 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-0.00001 0.02283 -0.00057 -0.01688 0.00000 0.16065 0.10276 -0.00008 -0.02849 0.04189 -0.04667 0.03737 -0.05718 0.04517 -0.02123 0.00004 -0.02783 0.00728 0.02112 -0.11620 -0.00019 -0.01241 0.00002 -0.04109 -0.03155 -0.00007 0.01581 -0.15034 0.00011 -0.02596 0.12608 -0.06042 0.01679 -0.00027 0.01699 0.00962 0.00005 -0.10866 -0.03131 -0.00023 0.11884 0.02386 -0.00005 -0.12147 0.00657 -0.02545 -0.02711 0.00016 0.05050 -0.25008 0.00059 0.00055 0.17002 -0.17884 -0.02720 0.01429 0.00068 -0.16167 0.47861 0.06920 0.25074 0.35477 -0.03988 0.40018 0.11386 -0.48024 0.09244 0.75647 0.06732 -0.05039 -0.26406 -0.47180 -0.11147 -0.13031 -0.65919 -0.08685 0.00000 0.00000 0.01178 -0.02076 -0.00539 0.01742 0.02106 -0.01769 0.00478 -0.01052 -0.00921 0.00059 -0.00332 -0.00764 0.00213 -0.00880 -0.01564 0.00130 -0.00359 0.00390 -0.00349 0.00006 0.00003 0.00010 0.00002 -0.00043 0.00086 0.00000 0.00007 -0.00014 0.00001 0.00064 0.00021 0.00045 0.00200 0.00080 0.00013 -0.00197 0.00000 0.00000 0.00000 0.00006 0.01196 -0.00350 0.00459 0.00218 -0.00117 0.00207 0.00154 0.00142 -0.03521 -0.00384 0.04505 -0.00162 0.07511 0.01680 0.07094 0.03199 -0.00003 -0.04874 -0.02298 0.00003 -0.06172 0.00003 -0.00988 -0.00002 -0.00003 -0.16082 0.06168 0.00791 -0.00003 0.00002 -0.04341 0.00001 0.01815 0.00003 -0.00003 0.02349 -0.00061 -0.04720 0.00015 1.45140 1.20392 -0.00057 -0.49711 0.39996 -0.60737 -0.24127 0.12825 0.65605 -0.32186 0.00064 -0.49694 -0.34789 0.09343 -0.23044 -0.00044 0.43131 -0.00009 0.05029 0.24956 -0.00001 0.03629 0.07395 0.00043 0.12905 0.30073 -0.05121 -0.38965 0.00064 -0.04748 -0.12379 0.00041 -0.75997 -0.56999 -0.00459 0.28386 0.16019 0.00041 0.40316 -0.05095 -0.40157 0.35578 -0.00110 0.14519 0.45708 -0.00125 0.00019 0.15453 -0.16686 -0.72165 -0.59448 -0.00063 0.85421 -2.56811 -1.34014 -0.67270 0.58597 0.07793 -0.01889 -0.25577 1.06000 -0.12677 0.32098 -0.13503 0.03154 -0.32654 -0.43368 0.61633 -0.08311 0.75064 -0.02814 0.00000 0.00000 -0.04899 0.16114 -0.00077 -0.12084 -0.13699 0.04565 -0.02204 0.00105 0.00677 0.02073 0.02212 0.00170 -0.00092 -0.05008 0.02959 -0.01663 -0.00892 -0.02787 0.00944 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 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 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0.54284 0.96678 0.74385 1.22400 0.97486 1.00997 1.09362 0.92675 1.78779 1.79697 1.80246 0.22831 0.22751 0.22769 0.73494 0.85259 0.91567 0.66113 0.83224 0.96755 1.13257 0.85910 0.98134 0.86122 1.32569 1.05572 0.97657 0.44819 0.21261 0.34678 1.15923 0.83098 0.83460 0.76002 0.92767 1.00871 1.14129 0.13005 0.22919 0.43854 1.16044 0.82956 0.95264 0.81918 0.93300 0.97457 0.81105 0.17015 0.09096 0.25390 1.16015 0.82982 0.92567 0.80602 1.11488 0.85986 0.83181 0.27890 -0.02312 0.27915 1.17430 0.81391 0.76152 0.28977 0.85976 0.92055 0.82178 -0.18403 -0.19112 0.18422 1.17430 0.81390 0.75402 0.45918 0.92107 0.89707 0.80744 0.00691 -0.18177 0.24061 1.17441 0.81395 0.73871 0.70214 0.93868 0.75855 0.86035 0.05647 -0.03453 0.26003 1.17436 0.81399 0.75347 0.56142 0.89275 0.97539 0.75092 0.02701 0.18281 0.18839 1.17438 0.81405 0.75561 0.52464 0.94810 0.90127 0.76770 0.12685 -0.01887 0.20137 1.17447 0.81401 0.74822 0.66041 0.83103 0.88585 0.82556 -0.03716 -0.03517 0.25225 1.17452 0.81395 0.79091 0.29978 0.88146 0.86767 0.74352 0.15690 0.04414 0.18488 0.50225 0.19087 0.50466 0.20653 0.48179 0.17128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N N C C C C C C C H H H -0.011070 -0.007906 -0.199794 -0.460279 0.004537 -0.063129 0.549344 0.107268 -0.268775 -0.320514 -0.195104 -0.119469 0.042268 0.306878 0.288812 0.346935 0.00000 1.67714294e+00 1.63625625e+00 7.55235877e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2629 4.1589 0.0019 5.9556 -102.1034 -89.2206 -87.4116 -6.5894 -0.0044 -0.0027 -9.1915 3.6912 5.5003 -6.5894 -0.0044 -0.0027 -33.4411 1.7973 -0.0063 -21.8376 14.3104 0.0065 -39.0574 -12.1248 0.0083 0.0042 -2553.1424 -1677.1040 -89.0314 57.7843 0.0032 -36.8226 -0.0607 0.0297 -0.0487 -715.0028 -413.4739 -302.8337 -0.0270 -0.0108 18.7573 0 -1427.2816248 9.077E-9 5.02E-4 -6.8336825,2.7443535,4.0893291,-4.8990484,-0.003308,-0.0019752 C01 [X(C7H3Cl2N3O1)] 1.6771429 1.6362563 0.0007552 @ -0.000022383 -0.000032384 -0.000000019 -0.000069766 0.000010546 -0.000000012 0.000009139 -0.000336996 0.000066006 -0.000727146 0.000058511 0.000015688 0.000540901 -0.000130644 -0.000011551 0.001619649 -0.000954507 0.000056664 -0.000033905 0.000362932 0.000003522 0.000075513 0.000029837 0.000050528 -0.000082172 -0.000955152 -0.000002862 0.000513746 -0.000063715 0.000004219 0.000661629 0.000608504 -0.000000532 -0.000752624 0.000128947 -0.000003017 -0.001739158 0.001328402 -0.000174260 -0.000036536 0.000039708 -0.000000553 -0.000109771 -0.000109135 0.000000554 0.000152885 0.000015145 -0.000004375 213.0003999999999 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288711 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0003999999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15351.inp" -scrdir="/scratch/" chk=000288711-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 000288711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 (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| 0.001703 0.000499 0.005990 0.001563 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.499455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.8628056410 152 348 152 54 54 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0003999999999 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.560812 0.000000 6.468069 5.531626 0.000000 3.090792 6.012450 4.037454 0.000000 4.487380 6.887995 3.549232 1.410826 0.000000 5.362567 6.609906 2.354323 2.347316 1.309563 0.000000 2.796103 4.625268 3.674880 1.388099 2.483697 2.848294 0.000000 4.125894 4.103456 2.421043 2.408258 2.862080 2.529477 1.427696 0.000000 1.817839 4.081061 4.872263 2.472947 3.790406 4.269667 1.421764 2.456756 0.000000 4.651715 2.789387 2.920860 3.711314 4.278592 3.840487 2.466624 1.416545 2.833954 0.000000 2.795877 2.778745 5.143225 3.741364 4.938165 5.150630 2.454478 2.837046 1.398480 2.466282 0.000000 4.111035 1.812574 4.316749 4.199888 5.110316 4.953877 2.812937 2.425725 2.424809 1.400280 1.419654 0.000000 5.295202 5.310905 1.255826 2.783618 2.440743 1.478603 2.504395 1.482930 3.806045 2.523846 4.319693 3.794411 0.000000 5.744982 2.963870 2.613990 4.572145 4.893102 4.185840 3.447723 2.165139 3.927342 1.093577 3.468017 2.191000 2.722552 0.000000 2.936990 2.906221 6.218059 4.637430 5.914073 6.213952 3.447350 3.930379 2.169460 3.453155 1.093370 2.189950 5.413062 4.371115 0.000000 2.676493 6.633819 5.053992 1.022450 2.041391 3.217032 2.113975 3.354586 2.726638 4.568283 4.113605 4.842842 3.802379 5.497668 4.845048 0.000000 C7H3Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0003999999999 AuxInfo=1/0/N:10,11,12,8,9,7,13,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1/rA:16ClClO1NN2N2C3C3C3C3C3C3C3HHH/rB:;;;s4;s5;s4;s7;s1s7;s8;s9;s2s10s11;s3s6s8;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.7153731 0.5250925 0.3028194 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= 4278 NPrTT= 21601 LenC2= 3827 LenP2D= 13091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.65D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 145 145 145 145 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1427.01931070899 -1425.93778980798 1.081520901010 -1426.78856042917 -0.850770621186 -1427.23547045982 -0.446910030659 -1427.24383679046 -0.008366330640 -1427.27995244445 -0.036115653983 -1427.27989752100 0.000054923447 -1427.28149367187 -0.001596150874 -1427.28157905401 -0.000085382131 -1427.28159512976 -0.000016075755 -1427.28159838798 -0.000003258222 -1427.28163271823 -0.000034330250 -1427.28163248791 0.000000230319 -1427.28163227324 0.000000214672 -1427.28163285119 -0.000000577944 -1427.28163294417 -0.000000092985 -1427.28163294603 -0.000000001859 -1427.28163294609 -0.000000000063 -1427.28163294613 -0.000000000032 -1427.28163294615 -0.000000000025 -1427.28163295 20 1.422469473973e+03 -5.171854546771e+03 1.420240634211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491680. IVT= 89962 IEndB= 89962 NGot= 939524096 MDV= 871823129 LenX= 871823129 LenY= 871799584 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= 11628 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406841. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.04D-14 1.96D-09 XBig12= 5.81D+02 1.50D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.04D-14 1.96D-09 XBig12= 3.38D+02 4.47D+00. 48 vectors produced by pass 2 Test12= 1.04D-14 1.96D-09 XBig12= 2.73D+00 3.70D-01. 48 vectors produced by pass 3 Test12= 1.04D-14 1.96D-09 XBig12= 4.86D-03 9.08D-03. 48 vectors produced by pass 4 Test12= 1.04D-14 1.96D-09 XBig12= 1.43D-06 1.34D-04. 16 vectors produced by pass 5 Test12= 1.04D-14 1.96D-09 XBig12= 2.78D-10 2.25D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.96D-09 XBig12= 1.77D-13 5.98D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.96D-09 XBig12= 5.56D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 259 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.513 1.894 155.687 -0.006 0.007 43.736 357.802 17.046 412.671 -0.012 0.039 65.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574S 2018-04-14T07:08:53.000+02:00 -100.75831 -100.73733 -18.77577 -14.12598 -14.11715 -14.06516 -10.03313 -10.02403 -10.02371 -10.01323 -9.97862 -9.97770 -9.96418 -9.23709 -9.21623 -7.06301 -7.04894 -7.04878 -7.04230 -7.02819 -7.02765 -1.02897 -0.97570 -0.90267 -0.85937 -0.83320 -0.80324 -0.74920 -0.72779 -0.66230 -0.65079 -0.60708 -0.56405 -0.54817 -0.51234 -0.47412 -0.46477 -0.45686 -0.44314 -0.40477 -0.40147 -0.39703 -0.38205 -0.37692 -0.35157 -0.33436 -0.32829 -0.32250 -0.30128 -0.29090 -0.27500 -0.26232 -0.24292 -0.21871 -0.14114 -0.11626 -0.07678 -0.07656 -0.03315 -0.02177 0.02717 0.05755 0.07213 0.09457 0.11382 0.12631 0.13654 0.15223 0.16929 0.19560 0.21746 0.22475 0.23200 0.24204 0.25709 0.26259 0.27378 0.29157 0.30748 0.31927 0.33225 0.34153 0.34537 0.35981 0.36746 0.37064 0.37678 0.38561 0.40595 0.40816 0.44098 0.44460 0.46641 0.49443 0.49629 0.50360 0.52413 0.52905 0.54553 0.56661 0.58254 0.60502 0.62194 0.63080 0.64518 0.65200 0.67776 0.68653 0.70934 0.75638 0.75891 0.76889 0.78904 0.80411 0.83402 0.85945 0.91449 0.92708 0.94876 0.97210 1.01702 1.06821 1.08653 1.09525 1.12636 1.22621 1.23978 1.34157 1.36526 1.39862 1.66790 5.82442 5.84392 5.85686 5.86680 5.87618 5.88296 8.74150 8.81682 22.18232 22.45509 22.49211 22.55055 22.61680 22.63690 22.72415 31.30288 31.43056 31.48546 41.52310 217.63778 217.72774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N N C C C C C C C H H H -0.011133 -0.007890 -0.199784 -0.460163 0.004476 -0.063111 0.549331 0.107432 -0.268592 -0.320633 -0.195313 -0.119507 0.042238 0.306878 0.288854 0.346915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N N N C C C C C C C -0.011133 -0.007890 -0.199784 -0.113248 0.004476 -0.063111 0.549331 0.107432 -0.268592 -0.013755 0.093541 -0.119507 0.042238 0.00000 1.25383520e+00 1.97945545e+00 7.54832514e-04 1.69512564e+02 1.89380762e+00 1.55686501e+02 -5.64733614e-03 7.41858755e-03 4.37363108e+01 -3.6431 -0.0029 -0.0013 0.0008 5.2596 8.5343 61.6743 115.0624 142.0435 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 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 61.6281 115.0594 142.0420 168.9329 174.8134 193.1516 307.5462 326.4361 333.8702 388.5992 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