Gaussian 09 GINC-KIMIK2028 CBGUSER 000275294 EM64L-G09RevD.01 26-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 204.9783999999999 0 1 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16815.inp" -scrdir="/scratch/" chk=000275294.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 000275294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 14 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 (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 1 2 3 4 5 5 6 7 7 8 8 9 10 10 10 11 12 6 6 8 12 9 11 12 9 10 11 13 14 15 1.6967 1.6995 1.2204 1.2144 1.3636 1.3653 1.4687 1.3584 1.3693 1.4338 1.4787 1.4191 1.1077 1.1044 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 11 5 5 9 6 6 8 8 8 8 13 13 14 1 1 7 2 2 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 4 9 9 12 9 10 10 8 11 11 13 14 15 14 15 15 7 9 9 5 7 7 118.4511 124.327 117.2256 118.4474 117.216 120.2397 115.8824 123.8779 120.5967 122.1339 117.2694 111.7796 112.7991 111.7794 107.6554 104.732 107.6552 115.2202 122.797 121.9828 117.8025 117.3565 124.841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 3 3 4 4 12 12 11 11 5 5 10 10 5 5 5 9 9 9 6 6 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 12 12 9 9 9 9 11 11 12 12 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 10 2 7 8 11 8 11 1 9 2 5 6 11 6 11 13 14 15 13 14 15 1 7 1 7 -0.0018 179.9997 179.996 0.0018 -0.0005 -179.9992 -179.9889 0.0124 179.9994 0.0021 -179.9962 -0.002 -179.9968 0.002 0.0015 -179.9997 -121.4837 -0.0011 121.4809 58.5179 -179.9995 -58.5175 -0.0004 179.9966 -179.9992 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18787 LenC2= 3369 LenP2D= 11506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.95D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.01048 0.01429 0.01467 0.01757 0.01941 0.02083 0.02125 0.02150 0.07411 0.07633 0.09459 0.15427 0.16003 0.16313 0.18645 0.23782 0.25000 0.25000 0.25000 0.25066 0.25321 0.27020 0.29190 0.32846 0.32857 0.33138 0.34158 0.35167 0.36296 0.39620 0.48587 0.49605 0.51016 0.52470 0.58743 0.85288 0.86844 0.96657 RFO step: Lambda=-2.83913629D-06. 1 2 3 0.00169162 0.00000229 0.00000000 0.00000214 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.39967 3.39305 2.44200 2.42753 2.59586 2.54539 2.82014 2.54657 2.54829 2.72924 2.84804 2.70647 2.08483 2.07831 2.08480 2.05158 2.15173 2.05434 2.07711 2.04019 2.08794 1.98570 2.20954 2.09838 2.14271 2.04210 1.94860 1.87945 1.94856 1.92332 1.84116 1.92333 1.97235 2.18584 2.12500 2.03446 2.02917 2.21956 0.00005 3.14151 -3.14158 0.00006 0.00283 -3.13881 -3.13880 0.00274 3.14132 0.00002 3.14155 -0.00009 3.14143 -0.00011 -0.00001 -3.14155 -2.11384 -0.00038 2.11308 1.02762 3.14108 -1.02865 0.00046 -3.14147 -3.14119 0.00007 -0.00014 -0.00016 0.00016 -0.00020 0.00003 -0.00014 -0.00083 0.00000 0.00015 -0.00012 -0.00018 0.00021 0.00008 -0.00007 0.00007 -0.00003 0.00023 -0.00020 -0.00003 -0.00010 0.00004 0.00034 -0.00038 -0.00014 0.00015 -0.00001 0.00007 -0.00006 0.00006 0.00001 -0.00009 0.00002 0.00032 -0.00032 -0.00001 0.00002 -0.00013 0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00036 0.00016 -0.00043 -0.00058 0.00026 0.00000 -0.00240 -0.00011 0.00041 -0.00003 -0.00031 0.00003 0.00008 -0.00008 0.00007 0.00004 0.00073 -0.00057 -0.00016 -0.00017 0.00002 0.00040 -0.00042 -0.00007 0.00019 -0.00012 -0.00003 0.00087 -0.00003 -0.00028 -0.00029 -0.00028 0.00040 -0.00069 0.00029 0.00008 -0.00003 -0.00006 0.00000 -0.00001 0.00000 0.00002 0.00033 0.00035 0.00038 0.00040 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00024 -0.00004 0.00016 -0.00025 -0.00005 0.00015 0.00005 0.00000 0.00006 0.00002 -0.00009 -0.00040 0.00047 0.00012 -0.00013 -0.00052 -0.00088 -0.00008 -0.00006 0.00020 -0.00041 0.00086 0.00018 -0.00011 0.00015 -0.00013 -0.00059 0.00031 0.00028 -0.00027 0.00026 0.00030 -0.00055 0.00016 0.00031 -0.00047 0.00051 -0.00103 0.00046 0.00031 -0.00055 0.00034 0.00052 -0.00066 0.00014 0.00009 -0.00057 0.00048 0.00012 -0.00014 0.00007 0.00000 0.00330 0.00313 0.00316 0.00299 -0.00027 0.00000 -0.00013 -0.00007 -0.00033 -0.00017 -0.00004 0.00012 -0.00034 -0.00032 -0.00029 -0.00062 -0.00059 -0.00056 0.00058 0.00027 0.00042 0.00011 -0.00045 -0.00024 0.00004 -0.00046 0.00013 -0.00052 -0.00328 -0.00018 0.00036 0.00016 -0.00072 0.00089 0.00025 -0.00020 0.00022 -0.00009 0.00014 -0.00026 0.00013 -0.00044 0.00027 0.00070 -0.00097 0.00009 0.00051 -0.00059 0.00048 -0.00016 0.00043 0.00003 -0.00084 0.00007 0.00092 -0.00135 0.00043 0.00017 -0.00059 0.00042 0.00012 -0.00014 0.00008 0.00002 0.00363 0.00348 0.00354 0.00338 -0.00032 0.00000 -0.00014 -0.00008 -0.00033 -0.00019 -0.00004 0.00011 -0.00059 -0.00036 -0.00013 -0.00086 -0.00064 -0.00041 0.00063 0.00028 0.00048 0.00013 3.39922 3.39281 2.44204 2.42707 2.59599 2.54487 2.81686 2.54639 2.54865 2.72940 2.84732 2.70735 2.08508 2.07811 2.08502 2.05150 2.15187 2.05408 2.07724 2.03975 2.08822 1.98640 2.20857 2.09846 2.14322 2.04151 1.94908 1.87928 1.94899 1.92335 1.84032 1.92339 1.97327 2.18449 2.12543 2.03463 2.02858 2.21998 0.00016 3.14137 -3.14151 0.00008 0.00646 -3.13534 -3.13527 0.00612 3.14100 0.00002 3.14141 -0.00017 3.14110 -0.00029 -0.00005 -3.14145 -2.11443 -0.00074 2.11295 1.02675 3.14044 -1.02906 0.00109 -3.14119 -3.14070 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000830 0.000159 0.007677 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.775101e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 6 7 7 8 8 9 10 10 10 11 12 6 6 8 12 9 11 12 9 10 11 13 14 15 1.799 1.7955 1.2923 1.2846 1.3737 1.347 1.4924 1.3476 1.3485 1.4443 1.5071 1.4322 1.1032 1.0998 1.1032 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 A22 A23 8 3 3 4 11 5 5 9 6 6 8 8 8 8 13 13 14 1 1 7 2 2 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 4 9 9 12 9 10 10 8 11 11 13 14 15 14 15 15 7 9 9 5 7 7 117.547 123.2851 117.7051 119.0097 116.8945 119.6303 113.7725 126.5972 120.228 122.7683 117.0037 111.6464 107.6843 111.6443 110.198 105.4906 110.1986 113.0071 125.2396 121.7533 116.5658 116.2629 127.1713 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 8 8 3 3 4 4 12 12 11 11 5 5 10 10 5 5 5 9 9 9 6 6 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 8 8 12 12 9 9 9 9 11 11 12 12 9 9 9 9 10 10 10 10 10 10 11 11 11 9 10 2 7 8 11 8 11 1 9 2 5 6 11 6 11 13 14 15 13 14 15 1 7 1 0.0027 179.9954 -179.9995 0.0033 0.1624 -179.8407 -179.8401 0.1568 179.9842 0.0011 179.9975 -0.0052 179.9909 -0.0061 -0.0008 -179.9978 -121.1141 -0.0216 121.0703 58.878 179.9705 -58.9375 0.0263 -179.9928 -179.9767 -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 0 204.9783999999999 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.198368 0.000000 4.344810 6.548408 0.000000 2.670377 6.575210 2.153095 0.000000 4.466320 2.629996 4.122758 4.733234 0.000000 3.124694 5.904535 1.220441 1.214404 3.766985 0.000000 2.586161 2.627197 4.728175 4.162454 2.423857 3.777001 0.000000 4.032856 3.896754 2.760823 3.606961 1.363588 2.521172 2.798201 0.000000 2.738822 4.435869 2.299262 2.308909 2.425740 1.468691 2.429259 1.433752 0.000000 5.307377 5.030688 2.587054 4.219117 2.409611 3.005780 4.274400 1.478683 2.570156 0.000000 1.696699 3.881512 3.601240 2.805205 2.771940 2.527484 1.358412 2.435983 1.419119 3.827929 0.000000 3.861143 1.699521 4.880698 4.905838 1.365282 4.205015 1.369308 2.344613 2.736352 3.671191 2.328453 0.000000 5.549755 5.743842 2.351109 4.148374 3.171103 2.985158 4.818948 2.151476 2.902784 1.107661 4.219912 4.349038 0.000000 6.182809 4.933266 3.670538 5.306850 2.510580 4.096967 4.768325 2.161465 3.492717 1.104431 4.595700 3.875211 1.785704 0.000000 5.549745 5.743790 2.351061 4.148439 3.171086 2.985130 4.818934 2.151475 2.902778 1.107664 4.219910 4.349027 1.754377 1.785704 0.000000 1.0904059 0.5442711 0.3638651 -14.06392 -14.05593 -10.06504 -10.05719 -10.02372 -10.01405 -9.92113 -9.23173 -9.23085 -7.05745 -7.05669 -7.04430 -7.04367 -7.04188 -7.04041 -1.20336 -1.03098 -0.98174 -0.89911 -0.86601 -0.82671 -0.79833 -0.72043 -0.67053 -0.61055 -0.60179 -0.54902 -0.53506 -0.51688 -0.49163 -0.46687 -0.45666 -0.44324 -0.41483 -0.40609 -0.38299 -0.37066 -0.32893 -0.32762 -0.31193 -0.30912 -0.30379 -0.29495 -0.28477 -0.27568 -0.26124 -0.24202 -0.15261 -0.12110 -0.09162 -0.02144 -0.00147 0.02124 0.06822 0.08685 0.11335 0.13577 0.14803 0.16146 0.16239 0.17676 0.20344 0.20682 0.21826 0.23547 0.24037 0.25026 0.29390 0.29642 0.30208 0.31299 0.32481 0.34184 0.34815 0.35878 0.37164 0.38503 0.39696 0.45498 0.47871 0.49829 0.51034 0.51299 0.52337 0.53654 0.56015 0.59576 0.60376 0.63171 0.63429 0.65293 0.65866 0.67426 0.69291 0.69471 0.70469 0.72217 0.73034 0.75426 0.77687 0.78838 0.83579 0.88901 0.90829 0.95390 0.99660 1.03187 1.06063 1.06834 1.11891 1.16258 1.29096 1.32377 1.35593 1.38798 1.58475 1.78671 5.82606 5.83946 5.85618 5.85963 5.86839 5.89746 8.78852 8.89919 22.27236 22.37156 22.50294 22.60537 22.63469 31.30607 31.45716 31.47542 41.45438 41.57490 217.69851 217.82769 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 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-0.00309 0.01560 -0.03237 -0.02575 -0.03166 -0.05324 0.00524 -0.11490 -0.06224 0.05164 -0.06681 -0.04623 -0.09344 -0.03886 0.00113 -0.02846 0.09393 -0.12481 0.11806 -0.04608 0.03416 -0.00210 -0.10865 -0.12351 -0.00779 -0.07863 0.15676 0.11310 0.25136 0.16850 0.07965 -0.13556 0.14473 -0.19004 1.03976 0.58714 0.04450 0.29628 -0.58670 -0.09724 -0.40387 -0.14164 -0.10653 0.00039 -0.00240 0.00050 -0.00012 0.00131 0.00582 0.02560 0.00233 0.02151 0.00340 -0.00224 0.00282 -0.00126 -0.00175 -0.00295 -0.00026 0.00187 -0.00425 0.00487 0.00041 0.00005 0.00003 -0.00021 -0.00015 0.00019 -0.00007 0.00000 0.00076 0.00130 -0.00021 0.00138 0.00359 0.00134 0.00087 -0.00004 0.00018 0.00021 -0.00002 0.00013 0.00025 0.00036 -0.00601 -0.01548 0.00048 0.00960 -0.00332 -0.00339 0.00479 -0.01120 0.01829 0.02338 0.00410 -0.01534 0.00463 -0.03172 -0.00751 -0.02900 -0.00993 -0.04218 -0.10656 -0.02990 -0.08506 0.09793 0.01327 0.03350 -0.01364 -0.04347 -0.03299 0.01887 -0.01568 0.00867 0.02506 -0.03326 0.09826 -0.08692 0.00949 0.07101 -0.24231 -0.10472 -1.10894 -0.93130 -0.20151 0.06081 1.65026 0.28281 -0.04185 0.32111 -0.75042 0.63887 -0.00467 0.32439 -0.19659 -0.07734 0.21475 -0.16235 0.44425 0.02493 0.17312 0.29686 -0.60104 -0.07204 -0.05781 -0.34794 0.12768 -0.40612 -0.11171 -0.43370 0.06264 0.33667 0.03849 -0.49196 -0.25537 0.03558 -0.07828 0.19188 -0.04897 -0.36345 0.06970 -0.21080 0.08805 0.03016 -0.20275 -0.16614 -0.42660 0.65642 -0.13596 0.04418 -1.25478 -0.78704 -0.11055 0.27287 0.03511 0.73274 -2.07406 -1.15905 -0.29506 -0.12258 0.24198 0.24936 0.48413 -0.31791 0.08069 -0.01554 0.01513 -0.00002 0.01419 -0.01446 -0.03652 -0.11589 -0.00027 -0.10271 -0.01220 0.01132 -0.08715 0.11052 -0.00875 0.00362 -0.00425 0.02598 0.00560 -0.02351 0.00015 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 O 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22397 0.97528 1.00835 1.10824 0.89547 1.80207 1.78568 1.80038 0.22620 0.22797 0.22721 0.92799 0.71516 0.89607 0.82933 0.54174 0.90273 0.74385 1.22399 0.97496 1.00902 1.10608 0.89295 1.78230 1.80493 1.80092 0.22799 0.22605 0.22720 0.67380 0.96370 0.90258 0.47684 0.92082 0.91215 1.13259 0.85892 0.98138 0.91526 1.28978 1.01745 1.04768 0.37938 0.19114 0.35964 1.13262 0.85888 0.98452 0.91358 1.27028 1.03943 1.03831 0.35821 0.21282 0.34875 1.15978 0.83025 0.89247 0.73975 0.97621 1.09556 0.85403 -0.01212 0.14255 0.28042 1.15947 0.83054 0.89888 0.55510 1.02019 0.97597 0.99881 0.19251 0.01368 0.29256 1.15976 0.83029 0.89002 0.72725 0.96257 1.09800 0.86666 -0.06084 0.12621 0.27413 1.17451 0.81391 0.78553 0.31242 0.87468 0.95064 0.70563 -0.00751 -0.04190 0.18634 1.17425 0.81399 0.75540 0.34785 0.79841 0.92814 0.88378 0.01362 -0.15168 0.21829 1.17415 0.81427 0.72683 0.71898 0.95485 0.86444 0.93326 0.19700 0.15362 0.21320 1.17435 0.81399 0.76402 0.58293 0.90107 0.88431 0.79584 0.09274 0.06181 0.22952 1.17437 0.81425 0.78310 0.50454 0.86923 0.89122 0.80162 0.01049 0.31231 0.22127 0.49890 0.24152 0.50511 0.23506 0.49890 0.24152 0.8495 1.5510 0.0000 1.7683 -94.5878 -82.6554 -78.4585 -0.9520 -0.0004 0.0004 -9.3539 2.5785 6.7754 -0.9520 -0.0004 0.0004 -23.9213 56.1937 -0.0005 -33.2976 14.3250 0.0004 -25.3671 15.7538 -0.0003 -0.0017 -2168.7728 -1144.6479 -82.4209 -24.3358 -0.0367 -13.0518 -0.0109 -0.0306 -0.0143 -597.8409 -356.1579 -212.5271 -0.0022 -0.0121 -11.1267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.9783999999999 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.283548 0.000000 4.576972 6.690688 0.000000 2.823683 6.724221 2.267630 0.000000 4.566811 2.683554 4.194796 4.830127 0.000000 3.284971 5.999145 1.292250 1.284594 3.798896 0.000000 2.635830 2.680510 4.814087 4.238260 2.414058 3.802748 0.000000 4.167514 3.966364 2.822158 3.701681 1.373668 2.546205 2.800690 0.000000 2.874204 4.506846 2.385420 2.395141 2.436090 1.492355 2.428700 1.444251 0.000000 5.505891 5.081371 2.679207 4.378701 2.414013 3.095110 4.301094 1.507119 2.636789 0.000000 1.799030 3.934989 3.707040 2.891630 2.774894 2.567483 1.347589 2.452633 1.432200 3.890864 0.000000 3.905241 1.795525 4.931130 4.963038 1.346965 4.203621 1.348499 2.326521 2.711337 3.661210 2.297495 0.000000 5.771805 5.792690 2.451597 4.326207 3.170843 3.092397 4.853218 2.171459 2.977952 1.103242 4.296125 4.338087 0.000000 6.284996 4.845656 3.773039 5.434195 2.404067 4.157428 4.678542 2.118485 3.489195 1.099796 4.561142 3.750836 1.806804 0.000000 5.771948 5.792344 2.450261 4.328204 3.170546 3.093123 4.853180 2.171424 2.978268 1.103231 4.296300 4.337882 1.756247 1.806802 0.000000 1.0169117 0.5288372 0.3486558 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18787 LenC2= 3349 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.08D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1425.88881847757 -1425.80651598225 0.082302495322 -1426.12273668041 -0.316220698165 -1425.75873245401 0.364004226405 -1426.16570063007 -0.406968176064 -1426.21795168351 -0.052251053436 -1426.22245729406 -0.004505610555 -1426.22419353312 -0.001736239058 -1426.22425085802 -0.000057324903 -1426.22425482889 -0.000003970866 -1426.22446140363 -0.000206574737 -1426.22446068792 0.000000715702 -1426.22446140072 -0.000000712796 -1426.22446155629 -0.000000155567 -1426.22446177935 -0.000000223068 -1426.22446178173 -0.000000002378 -1426.22446178191 -0.000000000175 -1426.22446178191 -0.000000000001 -1426.22446178192 -0.000000000010 -1426.22446178 19 1.422491180500e+03 -5.120697178554e+03 1.396347973006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34206886e-01 6.10192638e-01 -1.86210988e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 8 7 7 7 6 6 6 6 6 1 1 1 -0.010705031 -0.049938981 -0.000002728 0.040595926 -0.000324476 0.000001656 -0.045653915 0.086125043 -0.000014711 -0.052336955 -0.084546567 0.000001138 0.012040140 -0.002966055 0.000006141 0.065345920 0.001579720 0.000022512 0.005967913 0.007351257 0.000006580 0.003679774 -0.007006608 -0.000003399 0.018400043 0.003091054 -0.000005646 -0.007914891 0.025295380 -0.000001753 0.022935351 0.032999852 -0.000002058 -0.058309502 -0.002555536 -0.000010281 0.000744312 -0.000890055 -0.002323318 0.004465207 -0.007323829 0.000000613 0.000745710 -0.000890199 0.002325254 0.086125043 0.027641996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.24880990014 -1426.24882194613 -0.000012045991 -1426.24881957409 0.000002372038 -1426.24882849675 -0.000008922653 -1426.24882967713 -0.000001180390 -1426.24883010008 -0.000000422943 -1426.24883010670 -0.000000006625 -1426.24883010901 -0.000000002302 -1426.24883010906 -0.000000000059 -1426.24883010906 0.000000000005 -1426.24883011 10 1.421634969523e+03 -5.080449818259e+03 1.376820262571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00678 0.00244 0.00858 -0.03242 -0.02077 -0.02167 -0.08315 -0.02105 -0.10129 0.07165 0.03766 -0.05523 -0.04226 -0.08436 -0.06601 0.00105 -0.02166 0.11202 -0.13529 0.09917 0.02340 -0.03737 -0.08368 -0.06435 -0.11435 -0.02465 0.08134 0.18012 0.07969 0.21318 0.21263 0.03910 -0.09903 -0.16999 -0.05014 1.03953 0.60102 -0.20869 -0.61237 -0.25279 -0.00187 -0.38378 -0.08696 -0.11560 0.00004 0.00221 -0.00145 -0.00244 0.00035 0.00552 0.02589 0.00141 0.02111 0.00307 -0.00286 0.00450 0.00247 -0.00158 -0.00295 -0.00035 0.00085 -0.00424 0.00490 0.00025 0.00003 0.00004 -0.00017 -0.00014 0.00022 -0.00005 -0.00009 0.00068 0.00117 -0.00023 0.00138 0.00354 0.00075 0.00123 0.00021 -0.00008 -0.00003 0.00019 0.00021 0.00014 -0.00063 -0.01378 -0.00458 -0.00263 0.00970 -0.00162 -0.00408 0.00342 -0.00889 0.01726 0.02573 0.00570 -0.00212 -0.02001 -0.03253 -0.00341 -0.02609 -0.02176 0.04750 -0.10751 -0.08143 -0.03375 0.09786 0.02038 -0.02404 0.00986 0.03484 -0.00510 0.01790 -0.01197 -0.00025 0.02339 -0.02472 0.08771 -0.09658 0.00206 0.03987 -0.20116 0.06416 -0.92308 -0.77445 -0.47776 0.59712 -0.00273 1.67571 -0.42268 0.09801 0.28532 0.87022 -0.44067 0.30605 0.07854 0.36184 -0.21421 -0.07963 -0.01527 0.55966 -0.13725 0.20002 -0.48417 -0.03525 -0.20560 -0.35034 0.17068 -0.39814 -0.08171 -0.43256 0.00572 0.34192 0.12028 -0.37878 -0.22133 0.03394 -0.21974 0.05964 -0.02832 -0.37679 0.07862 0.08509 -0.11429 -0.02505 -0.14779 -0.12104 -0.30358 -0.66943 -0.14823 0.09020 -1.05723 -1.05715 0.00330 0.13247 0.22913 0.55694 -2.04253 -1.26745 0.19978 0.32249 -0.01396 0.15295 0.50906 -0.31287 0.06999 -0.01096 -0.01812 0.00806 0.02429 -0.00913 -0.02949 -0.10502 0.00727 -0.09788 -0.00969 0.00881 -0.07755 -0.11841 -0.01164 0.00478 0.00117 0.02209 0.00312 -0.02109 0.00175 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 O 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22394 0.97562 1.00873 1.10912 0.90138 1.80272 1.78286 1.80085 0.22653 0.22874 0.22750 0.93163 0.67179 0.89813 0.87861 0.55516 0.92504 0.74387 1.22396 0.97524 1.00939 1.10458 0.90309 1.78100 1.80464 1.80116 0.22869 0.22651 0.22755 0.64935 0.95481 0.90143 0.51817 0.94214 0.93532 1.13277 0.85881 0.99181 0.93671 1.27033 0.97691 1.03954 0.39419 0.21405 0.37401 1.13280 0.85876 0.99573 0.93566 1.25470 0.99620 1.02718 0.37592 0.23121 0.36027 1.15979 0.83023 0.89517 0.73850 0.97206 1.10028 0.85274 -0.01764 0.13409 0.27904 1.15966 0.83049 0.89297 0.64900 0.98628 0.94955 0.97444 0.18189 0.02359 0.30993 1.15972 0.83032 0.89048 0.71247 0.97569 1.09962 0.86937 -0.07110 0.10029 0.27081 1.17457 0.81390 0.78523 0.34540 0.86424 0.94348 0.69882 -0.00653 -0.03334 0.18931 1.17432 0.81401 0.75564 0.37807 0.78534 0.91835 0.87609 -0.01781 -0.18877 0.21789 1.17418 0.81427 0.72950 0.71697 0.96246 0.84110 0.93829 0.19388 0.13940 0.21322 1.17446 0.81401 0.75644 0.63227 0.88863 0.85212 0.78214 0.10431 0.04833 0.22280 1.17441 0.81427 0.77547 0.53925 0.84674 0.89238 0.79519 0.01598 0.30638 0.21348 0.50030 0.23818 0.50632 0.23602 0.50029 0.23801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N N N C C C C C H H H 0.107787 0.069121 -0.189112 -0.168412 0.055743 0.042206 0.162349 0.224925 0.286851 -0.723294 -0.275492 -0.373540 0.261516 0.257652 0.261699 0.00000 3.15873814e-01 7.24329385e-01 3.43896706e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8029 1.8411 0.0001 2.0085 -97.3572 -82.3023 -78.9501 -1.1851 0.0003 0.0118 -11.1540 3.9009 7.2531 -1.1851 0.0003 0.0118 -29.3935 60.8349 0.0242 -31.8417 16.5172 0.0090 -25.3521 17.6138 0.0051 -0.0360 -2269.4573 -1216.3912 -83.0593 -28.0966 -0.0247 -19.6179 0.0123 -0.0292 -0.0170 -620.8335 -368.9379 -225.9971 0.0853 0.0027 -12.8621 0 -1426.2488301 9.167E-9 2.381E-4 -8.2927243,2.9002268,5.3924975,-0.8810791,0.0001894,0.0087841 C01 [X(C5H3Cl2N3O2)] 0.3158738 0.7243294 0.0000344 @ -0.000121891 0.000203015 -0.000007083 -0.000159843 -0.000046911 0.000001236 0.000085762 0.000221490 -0.000012702 0.000190858 0.000119140 0.000027204 0.000126427 -0.000201541 -0.000002369 0.000553256 -0.000300307 -0.000013963 0.000045928 -0.000104693 0.000002355 0.000204618 0.000214443 0.000001363 -0.001117502 0.000206867 0.000007091 0.000039743 -0.000274020 -0.000001623 0.000381935 -0.000378964 -0.000007598 0.000006201 0.000340503 -0.000001700 -0.000108085 0.000040590 0.000012971 -0.000030279 -0.000077113 0.000005996 -0.000097131 0.000037502 -0.000011179 204.9783999999999 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000275294 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.9783999999999 0 1 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17275.inp" -scrdir="/scratch/" chk=000275294-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 000275294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 14 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 (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| 0.000982 0.000224 0.006561 0.002045 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.735556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.7457470239 142 324 142 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.9783999999999 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.283548 0.000000 4.576971 6.690688 0.000000 2.823682 6.724221 2.267630 0.000000 4.566812 2.683554 4.194797 4.830127 0.000000 3.284971 5.999146 1.292249 1.284594 3.798897 0.000000 2.635831 2.680510 4.814087 4.238260 2.414059 3.802748 0.000000 4.167513 3.966364 2.822158 3.701681 1.373669 2.546205 2.800690 0.000000 2.874204 4.506846 2.385420 2.395142 2.436090 1.492355 2.428700 1.444250 0.000000 5.505891 5.081371 2.679208 4.378701 2.414013 3.095110 4.301094 1.507120 2.636789 0.000000 1.799030 3.934989 3.707040 2.891630 2.774894 2.567484 1.347589 2.452633 1.432200 3.890864 0.000000 3.905241 1.795526 4.931131 4.963038 1.346965 4.203621 1.348499 2.326521 2.711337 3.661211 2.297495 0.000000 5.771804 5.792690 2.451598 4.326207 3.170843 3.092397 4.853218 2.171459 2.977951 1.103242 4.296125 4.338087 0.000000 6.284996 4.845656 3.773039 5.434195 2.404067 4.157428 4.678542 2.118485 3.489195 1.099796 4.561142 3.750837 1.806805 0.000000 5.771948 5.792345 2.450261 4.328203 3.170547 3.093123 4.853180 2.171424 2.978268 1.103231 4.296300 4.337883 1.756247 1.806802 0.000000 C5H3Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.9783999999999 AuxInfo=1/0/N:10,8,9,11,12,1,2,5,7,6,3,4/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:15ClClO1O1N2NN2C3C3CC3C3HHH/rB:;;;;s3s4;;s5;s6s8;s8;s1s7s9;s2s5s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 1.0169119 0.5288371 0.3486557 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= 3741 NPrTT= 18787 LenC2= 3349 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.08D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1425.89279703632 -1425.92092643709 -0.028129400761 -1424.59113414927 1.329792287813 -1425.93737906109 -1.346244911819 -1426.02389858596 -0.086519524868 -1426.10658974230 -0.082691156337 -1426.12590840908 -0.019318666788 -1426.24200026072 -0.116091851634 -1426.24709852135 -0.005098260635 -1426.24836668918 -0.001268167822 -1426.24849733617 -0.000130646992 -1426.24854257611 -0.000045239947 -1426.24855155344 -0.000008977327 -1426.24855241301 -0.000000859573 -1426.24880957477 -0.000257161754 -1426.24880976058 -0.000000185813 -1426.24880865220 0.000001108377 -1426.24880979020 -0.000001137996 -1426.24880984346 -0.000000053263 -1426.24880984446 -0.000000001001 -1426.24880984465 -0.000000000184 -1426.24880984465 -0.000000000004 -1426.24880984467 -0.000000000015 -1426.24880984 23 1.421635010938e+03 -5.080449976797e+03 1.376820408991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089817. IVT= 81004 IEndB= 81004 NGot= 939524096 MDV= 887896312 LenX= 887896312 LenY= 887875707 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013618. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.75D-15 2.08D-09 XBig12= 4.21D+02 1.41D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.75D-15 2.08D-09 XBig12= 7.46D+02 7.71D+00. 45 vectors produced by pass 2 Test12= 9.75D-15 2.08D-09 XBig12= 1.95D+00 3.05D-01. 45 vectors produced by pass 3 Test12= 9.75D-15 2.08D-09 XBig12= 4.49D-03 9.97D-03. 44 vectors produced by pass 4 Test12= 9.75D-15 2.08D-09 XBig12= 1.26D-06 2.53D-04. 17 vectors produced by pass 5 Test12= 9.75D-15 2.08D-09 XBig12= 2.32D-10 1.85D-06. 2 vectors produced by pass 6 Test12= 9.75D-15 2.08D-09 XBig12= 4.37D-14 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.502 1.894 127.109 0.001 -0.024 42.048 322.529 15.542 323.255 -0.013 -0.233 62.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT464.500S 2018-04-26T04:44:28.000+02:00 -100.74858 -100.74359 -18.82906 -18.82717 -14.24643 -14.07513 -14.06675 -10.07253 -10.06993 -10.03534 -10.03227 -9.92835 -9.22736 -9.22249 -7.05392 -7.04868 -7.04018 -7.03742 -7.03514 -7.03306 -1.14285 -0.99286 -0.98521 -0.90093 -0.84930 -0.80721 -0.79188 -0.72334 -0.67773 -0.62173 -0.60777 -0.55299 -0.51621 -0.50493 -0.48488 -0.46480 -0.45828 -0.43487 -0.41170 -0.40878 -0.37960 -0.37311 -0.33078 -0.32776 -0.31086 -0.30463 -0.30410 -0.29424 -0.28943 -0.27863 -0.26761 -0.25007 -0.17055 -0.13115 -0.10413 -0.06658 -0.04180 0.01349 0.02990 0.07975 0.10546 0.11484 0.11818 0.15444 0.15626 0.15707 0.19452 0.20002 0.20242 0.22418 0.23644 0.24110 0.27537 0.28537 0.29086 0.30062 0.31386 0.32834 0.33510 0.35405 0.35974 0.38468 0.39665 0.44903 0.46574 0.48649 0.50544 0.50820 0.52127 0.52672 0.56188 0.59032 0.59743 0.61814 0.62953 0.64734 0.66028 0.67111 0.68729 0.69531 0.70553 0.71031 0.72199 0.74395 0.77798 0.79179 0.82568 0.88678 0.89858 0.95187 0.98587 1.03303 1.05334 1.06336 1.12339 1.15186 1.27998 1.31341 1.34802 1.37787 1.54376 1.72000 5.83037 5.84272 5.85970 5.86479 5.87163 5.88969 8.74612 8.85566 22.26239 22.36554 22.49531 22.58771 22.61321 31.30484 31.44543 31.46171 41.42427 41.52597 217.64339 217.76880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N N N C C C C C H H H 0.107779 0.069149 -0.189161 -0.168420 0.055779 0.042258 0.162339 0.224897 0.286879 -0.723247 -0.275487 -0.373569 0.261492 0.257637 0.261675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N N N C C C C C 0.107779 0.069149 -0.189161 -0.168420 0.055779 0.042258 0.162339 0.224897 0.286879 0.057558 -0.275487 -0.373569 0.00000 3.82178885e-01 6.91708889e-01 3.48787147e-05 1.54501869e+02 1.89376002e+00 1.27109400e+02 7.20056255e-04 -2.41098660e-02 4.20475173e+01 -80.7973 -3.9089 -0.0020 0.0007 0.0018 3.2629 7.8617 30.7857 140.2929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -80.7921 30.7610 140.2897 184.9937 193.5872 232.9419 244.8051 281.8022 299.2498 321.9696 353.3825 399.3962 495.9060 545.0519 561.9203 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