Gaussian 09 GINC-KIMIK2034 CBGUSER 000291871 EM64L-G09RevD.01 10-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 249.42609999999996 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5106.inp" -scrdir="/scratch/" chk=000291871.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 000291871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 16 16 16 14 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 (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 3 4 5 6 7 7 8 9 9 10 11 12 10 11 8 15 6 6 7 8 9 10 11 13 12 12 14 1.8896 1.714 1.3332 1.048 1.2119 1.2394 1.4535 1.4177 1.4174 1.4294 1.3808 1.0988 1.381 1.4166 1.0976 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 8 4 4 5 6 6 8 3 3 7 7 7 11 1 1 8 2 2 9 10 10 11 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 5 7 7 8 9 9 7 10 10 11 13 13 8 12 12 9 12 12 11 14 14 113.0986 123.7977 119.5614 116.641 121.1312 118.8889 119.9799 124.1989 116.5185 119.2826 119.1745 119.1494 121.6762 119.4686 120.3062 120.2252 119.7761 118.4256 121.7983 119.5396 121.0775 119.3829 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 15 15 4 4 5 5 6 6 9 9 6 6 8 8 3 3 7 7 7 7 13 13 1 1 8 8 2 2 9 9 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 8 9 8 9 3 10 3 10 11 13 11 13 1 12 1 12 2 12 2 12 11 14 11 14 10 14 10 14 0.0111 -179.9827 179.9733 -0.0208 -0.0237 179.9822 0.0153 -179.991 -179.9907 0.003 179.9796 -0.0294 -0.0146 179.9765 0.0152 -179.9953 -179.979 0.0105 -179.9926 0.0132 0.0165 -179.9776 179.9773 -0.024 -0.0121 179.9866 -179.994 0.0073 0.0002 -179.9985 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 77 100 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= 3321 NPrTT= 16716 LenC2= 3091 LenP2D= 10949. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 4.07D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00984 0.01599 0.01805 0.01913 0.01974 0.02013 0.02064 0.02107 0.02149 0.02216 0.02527 0.10098 0.15708 0.15956 0.16581 0.18787 0.21233 0.22813 0.23782 0.24786 0.25000 0.25022 0.25378 0.27230 0.31071 0.33792 0.33835 0.33984 0.38168 0.39635 0.41142 0.42394 0.43414 0.47246 0.49463 0.63434 0.70235 0.89412 0.95189 RFO step: Lambda=-2.37166324D-06. 1 2 0.00095131 0.00000078 0.00000074 0.00000004 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 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 3.66357 3.42604 2.57667 1.94019 2.42102 2.49878 2.75881 2.71675 2.67920 2.69707 2.63503 2.06389 2.65033 2.67976 2.06507 1.87339 2.13265 2.09300 2.05754 2.09144 2.05646 2.13528 2.16038 2.08202 2.04079 2.06066 2.08238 2.14014 2.07240 2.09244 2.11834 2.08895 2.06794 2.12630 2.08500 2.09797 2.10022 0.00048 -3.14107 -3.14142 0.00010 -0.00060 3.14092 0.00036 -3.14127 -3.14117 0.00039 3.14158 -0.00008 -0.00008 3.14144 -0.00049 3.14119 3.14114 -0.00037 3.14116 -0.00027 -0.00037 3.14139 -3.14146 0.00006 0.00004 3.14156 -3.14113 0.00053 0.00029 -3.14123 -0.00003 -0.00015 -0.00018 -0.00010 -0.00057 0.00056 0.00002 0.00018 -0.00005 0.00016 -0.00006 0.00002 -0.00015 0.00045 0.00006 -0.00031 -0.00024 0.00032 -0.00008 -0.00014 0.00016 -0.00002 -0.00020 0.00017 0.00003 0.00013 -0.00003 -0.00011 -0.00009 0.00021 -0.00011 0.00014 0.00006 -0.00021 0.00017 -0.00003 -0.00014 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00010 0.00005 0.00001 0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00023 -0.00002 0.00000 0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00050 -0.00047 0.00044 -0.00075 0.00073 -0.00044 0.00075 0.00011 0.00051 -0.00025 0.00005 -0.00026 0.00103 0.00015 -0.00079 -0.00111 0.00129 -0.00018 -0.00008 0.00046 -0.00038 -0.00057 0.00037 0.00020 0.00068 -0.00005 -0.00063 -0.00036 0.00080 -0.00045 0.00048 0.00026 -0.00074 0.00069 0.00003 -0.00072 -0.00070 -0.00092 -0.00108 -0.00140 -0.00063 -0.00094 -0.00081 -0.00060 -0.00048 -0.00027 0.00050 0.00029 0.00018 -0.00003 0.00022 0.00040 0.00002 0.00020 -0.00014 -0.00001 0.00008 0.00021 0.00014 0.00010 -0.00004 -0.00008 0.00007 0.00010 -0.00006 -0.00002 -0.00031 -0.00047 -0.00045 0.00034 -0.00070 0.00074 -0.00040 0.00069 0.00006 0.00047 -0.00024 0.00006 -0.00028 0.00100 0.00015 -0.00102 -0.00112 0.00130 -0.00017 -0.00015 0.00047 -0.00033 -0.00061 0.00042 0.00019 0.00063 -0.00004 -0.00059 -0.00036 0.00079 -0.00043 0.00048 0.00025 -0.00072 0.00067 0.00002 -0.00069 -0.00071 -0.00092 -0.00115 -0.00146 -0.00056 -0.00087 -0.00081 -0.00060 -0.00048 -0.00027 0.00051 0.00029 0.00019 -0.00003 0.00022 0.00040 0.00002 0.00020 -0.00014 -0.00001 0.00008 0.00021 0.00014 0.00010 -0.00004 -0.00008 0.00007 0.00011 -0.00006 -0.00002 3.66326 3.42558 2.57622 1.94052 2.42031 2.49951 2.75842 2.71744 2.67926 2.69754 2.63479 2.06395 2.65006 2.68076 2.06523 1.87237 2.13153 2.09429 2.05737 2.09130 2.05693 2.13496 2.15977 2.08244 2.04097 2.06129 2.08234 2.13956 2.07204 2.09323 2.11791 2.08943 2.06819 2.12557 2.08566 2.09799 2.09953 -0.00023 3.14119 3.14061 -0.00136 -0.00116 3.14005 -0.00046 3.14131 3.14154 0.00012 -3.14110 0.00022 0.00010 3.14142 -0.00026 3.14159 3.14116 -0.00017 3.14101 -0.00028 -0.00029 -3.14158 -3.14133 0.00016 0.00000 3.14149 -3.14107 0.00064 0.00023 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000568 0.000154 0.003925 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.957709e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 6 7 7 8 9 9 10 11 12 10 11 8 15 6 6 7 8 9 10 11 13 12 12 14 1.9387 1.813 1.3635 1.0267 1.2811 1.3223 1.4599 1.4376 1.4178 1.4272 1.3944 1.0922 1.4025 1.4181 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 8 4 4 5 6 6 8 3 3 7 7 7 11 1 1 8 2 2 9 10 10 11 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 5 7 7 8 9 9 7 10 10 11 13 13 8 12 12 9 12 12 11 14 14 107.3371 122.1919 119.9199 117.8881 119.8308 117.8264 122.3428 123.7804 119.2911 116.9285 118.0674 119.3114 122.6212 118.7401 119.888 121.372 119.6879 118.4842 121.8279 119.4615 120.2046 120.3339 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 4 4 5 5 6 6 9 9 6 6 8 8 3 3 7 7 7 7 13 13 1 1 8 8 2 2 9 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 8 9 8 9 3 10 3 10 11 13 11 13 1 12 1 12 2 12 2 12 11 14 11 14 10 14 10 0.0276 180.0297 180.0098 0.0059 -0.0343 179.9617 0.0203 180.0183 180.0245 0.0224 -180.0008 -0.0044 -0.0048 179.9915 -0.0279 179.9771 179.9741 -0.0209 179.975 -0.0152 -0.0212 -180.0114 -179.9926 0.0033 0.0024 179.9983 -179.9737 0.0304 0.0166 -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 0 249.42609999999996 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.526468 0.000000 2.988614 5.843286 0.000000 6.457823 5.239282 4.131404 0.000000 5.418069 6.244702 2.551998 2.162368 0.000000 5.373339 5.151759 2.921968 1.211899 1.239396 0.000000 4.197738 3.996303 2.431481 2.306415 2.294430 1.453525 0.000000 2.875939 4.512792 1.333209 3.590985 2.744264 2.500679 1.417715 0.000000 4.714725 2.682361 3.701109 2.742536 3.574146 2.472290 1.417356 2.454994 0.000000 1.889569 3.978124 2.349957 4.762871 4.171292 3.798949 2.456707 1.429384 2.825163 0.000000 4.171320 1.714007 4.130232 4.121496 4.706706 3.733741 2.413197 2.798967 1.380793 2.417203 0.000000 2.848033 2.693706 3.618225 4.972301 4.963572 4.271735 2.818347 2.436749 2.444301 1.381010 1.416571 0.000000 5.813449 2.862814 4.598822 2.427804 3.902178 2.673159 2.175614 3.444782 1.098761 3.923900 2.169618 3.447927 0.000000 2.982329 2.825244 4.510451 6.041672 6.045352 5.368774 3.915591 3.441633 3.425423 2.162598 2.176500 1.097605 4.338902 0.000000 4.033303 6.377392 1.047985 3.646769 1.719214 2.466093 2.549748 1.992985 3.956091 3.272224 4.680155 4.425159 4.672196 5.397111 0.000000 0.6533461 0.4489355 0.2660938 -10.02994 -9.99690 -9.99441 -9.99376 -9.96184 -9.95794 -9.21421 -7.03976 -7.02590 -7.02537 -1.20305 -1.03914 -1.01927 -0.86952 -0.82686 -0.80684 -0.74932 -0.70152 -0.67862 -0.59581 -0.58527 -0.53309 -0.53171 -0.52272 -0.50246 -0.47062 -0.45913 -0.42629 -0.42234 -0.40077 -0.38687 -0.37416 -0.34530 -0.32321 -0.30886 -0.30074 -0.29995 -0.28892 -0.28050 -0.26957 -0.26030 -0.22929 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21443 0.79690 1.29672 1.00524 1.35790 0.43382 0.20943 0.53021 0.02592 0.00788 0.01840 0.74382 1.22404 0.97443 1.00982 1.08999 0.92569 1.79644 1.78993 1.80254 0.22720 0.22769 0.22744 0.85042 0.76802 0.91973 0.78856 0.65250 0.95618 1.13225 0.85946 0.94574 0.89523 1.08694 1.13492 1.24989 0.26197 0.32837 0.48742 1.13260 0.85891 0.98480 0.90878 1.30773 0.99333 1.04720 0.37805 0.19858 0.34150 1.13255 0.85903 0.97109 0.92553 1.24174 1.03083 1.09208 0.37919 0.22933 0.39080 1.15947 0.83055 0.89893 0.55593 1.02870 0.96670 0.99451 0.18891 0.03010 0.29105 1.17422 0.81404 0.75771 0.32535 0.78387 0.93711 0.90554 -0.02577 -0.20243 0.24984 1.17436 0.81393 0.77756 0.25916 0.91237 0.84371 0.80702 -0.05908 -0.01504 0.15889 1.17432 0.81404 0.74966 0.55511 0.91567 0.94811 0.77192 0.04718 0.15891 0.20032 1.17438 0.81400 0.73813 0.70791 0.89779 0.84157 0.84752 0.04414 -0.00437 0.29029 1.17430 0.81402 0.74915 0.61120 0.91183 0.85243 0.85600 -0.03755 -0.04578 0.25591 1.17438 0.81399 0.75669 0.51549 0.96250 0.89595 0.76042 0.17492 -0.07654 0.18706 0.50037 0.19594 0.50558 0.21497 0.42678 0.16906 1.8994 -0.0389 0.0327 1.9001 -88.9229 -87.7469 -84.0096 -2.0596 -0.0941 0.0577 -2.0298 -0.8537 2.8835 -2.0596 -0.0941 0.0577 -65.5681 -22.7841 6.6963 -36.0931 11.9980 2.9469 -43.6241 -8.6515 2.4117 0.2215 -2003.7544 -1771.4514 -92.1430 -49.1390 -12.7809 -13.4428 19.8063 -9.8182 21.7008 -614.1259 -336.3398 -324.9135 5.8742 -3.6797 -10.3468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.42609999999996 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.667715 0.000000 3.069292 6.018396 0.000000 6.566674 5.334082 4.205301 0.000000 5.491823 6.427837 2.544573 2.279219 0.000000 5.413313 5.242320 2.925017 1.281146 1.322296 0.000000 4.237109 4.092009 2.470996 2.374544 2.384464 1.459900 0.000000 2.907980 4.655704 1.363515 3.671102 2.794642 2.507227 1.437641 0.000000 4.782127 2.781258 3.763221 2.764451 3.657527 2.464492 1.417770 2.501546 0.000000 1.938678 4.093667 2.408392 4.816177 4.218944 3.787284 2.441775 1.427229 2.843466 0.000000 4.230926 1.812984 4.206088 4.157797 4.795006 3.734935 2.411381 2.843006 1.394400 2.436038 0.000000 2.904350 2.783895 3.697783 5.019582 5.039101 4.269395 2.809699 2.467408 2.457815 1.402497 1.418067 0.000000 5.874025 2.954638 4.639979 2.413708 3.970810 2.655612 2.172323 3.478870 1.092164 3.935350 2.186121 3.460182 0.000000 3.009802 2.908258 4.575293 6.086273 6.111058 5.362063 3.902453 3.455875 3.441925 2.168707 2.184118 1.092790 4.360367 0.000000 4.095334 6.427792 1.026704 3.620075 1.634971 2.372901 2.478143 1.935879 3.890268 3.248990 4.635647 4.403024 4.582972 5.371278 0.000000 0.6240731 0.4355005 0.2565033 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= 133 133 133 133 133 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 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= 3321 NPrTT= 16716 LenC2= 3088 LenP2D= 10883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 4.59D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -983.203548789188 -983.145129474904 0.058419314284 -983.412440594880 -0.267311119976 -983.368264744237 0.044175850643 -983.467579303321 -0.099314559084 -983.486212611514 -0.018633308193 -983.491567831491 -0.005355219977 -983.492697436016 -0.001129604525 -983.492776532459 -0.000079096443 -983.492777587916 -0.000001055457 -983.492778225081 -0.000000637165 -983.492778250649 -0.000000025568 -983.492778255901 -0.000000005252 -983.492778256019 -0.000000000117 -983.492778256070 -0.000000000052 -983.492778256068 0.000000000003 -983.492778256 16 9.719908235896e+02 -3.779010850877e+03 1.090471658209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473325. IVT= 74875 IEndB= 74875 NGot= 939524096 MDV= 897308432 LenX= 897308432 LenY= 897289766 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.47299787e-01 -1.53072948e-02 1.28793867e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 17 8 8 8 7 6 6 6 6 6 6 1 1 1 0.007156459 0.017296237 -0.000309450 0.028759883 -0.039335164 0.001428460 -0.037135293 0.031472191 -0.001359404 -0.037233818 -0.090988460 0.001581375 -0.054941011 0.079519812 -0.002789852 0.073759273 0.012627204 0.000891844 0.021578095 -0.010001897 0.000588473 0.004525078 -0.004017478 0.000172749 -0.017856783 -0.005418128 -0.000156856 -0.011181498 -0.007740619 0.000022595 -0.012680172 0.028041789 -0.000886866 0.010701943 -0.008784896 0.000376723 0.001312202 0.003524855 -0.000083462 -0.002893233 0.000581232 -0.000059750 0.026128875 -0.006776678 0.000583422 0.090988460 0.026974822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.514580326219 -983.514612375364 -0.000032049145 -983.514505621837 0.000106753527 -983.514626882463 -0.000121260625 -983.514635693077 -0.000008810614 -983.514635764258 -0.000000071181 -983.514635843476 -0.000000079218 -983.514635847106 -0.000000003630 -983.514635847447 -0.000000000341 -983.514635847494 -0.000000000047 -983.514635847499 -0.000000000005 -983.514635847 11 9.711803649734e+02 -3.749845755324e+03 1.076376996766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473325. IVT= 74875 IEndB= 74875 NGot= 939524096 MDV= 897308432 LenX= 897308432 LenY= 897289766 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= 9180 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 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 -100.735364 -18.835553 -18.835484 -18.831205 -14.245778 -10.039629 -10.013484 -10.009458 -10.006027 -9.973968 -9.969956 -9.214266 -7.040415 -7.026084 -7.025736 -1.142008 -1.026339 -0.982909 -0.863178 -0.815218 -0.803993 -0.751360 -0.710870 -0.683313 -0.599329 -0.591086 -0.533467 -0.520045 -0.504994 -0.502003 -0.468202 -0.459702 -0.431085 -0.419362 -0.400159 -0.391456 -0.369329 -0.355610 -0.321985 -0.307856 -0.300798 -0.299417 -0.290464 -0.281414 -0.272197 -0.266746 -0.239545 -0.170175 -0.086037 -0.082535 -0.076846 -0.036646 0.026992 0.031033 0.039127 0.045531 0.053511 0.066613 0.114643 0.119234 0.128508 0.144217 0.156915 0.189212 0.209178 0.210560 0.235816 0.241315 0.283167 0.290650 0.308284 0.308654 0.314915 0.327347 0.340408 0.348315 0.357942 0.367297 0.370995 0.382101 0.405352 0.420057 0.436015 0.457562 0.466609 0.481376 0.488545 0.501023 0.511194 0.521506 0.558133 0.576158 0.602295 0.634333 0.634645 0.664120 0.669792 0.688911 0.700542 0.710966 0.726284 0.762125 0.819415 0.850507 0.886863 0.918106 0.931821 0.957995 0.987050 1.017444 1.039778 1.075110 1.101178 1.220879 1.327739 1.354169 1.505489 1.678848 1.750521 5.844581 5.877607 5.878871 7.585388 8.802451 22.187318 22.468832 22.519493 22.587088 22.616752 22.715176 31.311169 41.412674 41.496018 41.520621 217.683511 137.016874 29.116818 29.116669 29.115248 22.047000 15.955790 15.954141 15.956137 15.956339 15.954173 15.953521 21.398240 20.478763 20.497970 20.497984 2.476391 2.538903 2.834585 1.726560 2.368983 1.292053 1.690230 1.848027 1.951705 2.073292 1.696107 1.996261 2.035265 1.596833 1.675660 2.325474 1.841675 1.264303 1.292202 1.877686 1.635946 1.550042 2.065282 1.214384 2.003185 2.400096 2.395432 2.428318 1.589524 1.864553 1.303169 1.722389 2.492372 1.688319 1.789326 1.887166 2.503444 1.276940 2.646116 0.594873 0.735429 1.649077 1.642227 1.763684 2.416026 1.691255 1.997094 1.985954 2.393045 1.759166 2.057282 1.276099 1.205642 1.629288 1.422852 1.902191 1.390496 1.993408 2.004344 2.625035 1.980319 1.528366 1.791621 1.545922 1.991697 1.474228 2.053924 1.159100 2.366862 1.475967 2.306755 2.271823 2.028273 2.771478 2.683080 2.810002 1.843514 2.615160 2.720303 2.665111 3.086237 2.713596 2.352376 2.338934 2.637115 2.584741 2.575418 2.550798 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-0.70350 -0.06229 -0.47777 -0.00001 -0.01801 -0.00025 0.18681 -0.03472 0.00011 -0.13801 -0.13551 -0.11829 -0.56726 -0.27571 -0.09925 -0.01071 -0.00394 0.84128 0.53273 -0.00178 -0.00099 0.65418 0.26598 -0.19089 0.64581 0.51298 0.16563 0.09330 0.16796 -2.45231 1.18710 2.61229 1.87104 0.41598 0.04715 -0.21399 0.11429 -0.18252 0.19869 0.12212 0.00004 -0.02078 -0.01869 -0.35133 0.02234 -0.02244 0.01405 -0.03639 0.04287 -0.03473 -0.03988 -0.00018 -0.01612 -0.01834 0.03572 -0.00403 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 O 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21619 0.79077 1.29203 0.99540 1.35927 0.44133 0.21707 0.53692 0.02482 0.00774 0.01806 0.74384 1.22400 0.97481 1.01009 1.09248 0.92884 1.79583 1.78875 1.80268 0.22764 0.22824 0.22769 0.83764 0.74699 0.91844 0.81425 0.68165 0.97117 1.13232 0.85936 0.95286 0.90140 1.08664 1.12044 1.24457 0.23686 0.33586 0.48628 1.13277 0.85879 0.99449 0.93360 1.29430 0.94769 1.04130 0.39621 0.21401 0.35791 1.13273 0.85890 0.98171 0.94925 1.20552 0.99498 1.09666 0.39340 0.23375 0.41233 1.15965 0.83049 0.89173 0.64955 0.99813 0.93953 0.97319 0.17769 0.03825 0.31043 1.17428 0.81405 0.76013 0.33375 0.77236 0.93353 0.89686 -0.05265 -0.20633 0.24774 1.17440 0.81396 0.77554 0.29115 0.90792 0.83475 0.80011 -0.05321 -0.00393 0.16618 1.17433 0.81404 0.75281 0.55877 0.91302 0.94934 0.76690 0.05062 0.15555 0.19872 1.17444 0.81402 0.73828 0.71502 0.88825 0.82387 0.84011 0.02624 0.02892 0.28525 1.17443 0.81403 0.74478 0.65578 0.89020 0.82245 0.84149 -0.05298 -0.05468 0.25295 1.17440 0.81401 0.75902 0.52679 0.96678 0.88753 0.75372 0.17548 -0.07797 0.19050 0.50071 0.18595 0.50598 0.20809 0.44235 0.17894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl O O O N C C C C C C H H H 0.100404 -0.015037 -0.356609 -0.171055 -0.259237 0.031359 0.326281 0.293140 -0.334104 -0.334408 -0.088439 -0.170271 0.313337 0.285931 0.378707 0.00000 9.26202702e-01 -9.05420048e-02 1.72161489e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3542 -0.2301 0.0438 2.3658 -90.3669 -88.8200 -84.5647 -0.8048 -0.1538 0.0984 -2.4497 -0.9028 3.3525 -0.8048 -0.1538 0.0984 -63.4796 -24.8889 6.7341 -34.9701 11.6308 3.0530 -44.1212 -8.6213 2.5081 0.1251 -2072.1864 -1854.1607 -93.1054 -33.0989 -13.7439 9.0759 21.3273 -10.6088 23.1258 -638.9761 -348.5253 -339.6774 6.3893 -4.2691 -6.6346 0 -983.5146358 9.444E-9 2.913E-4 -1.8212814,-0.6712453,2.4925267,-0.5983581,-0.1143241,0.0731892 C01 [X(C6H3Br1Cl1N1O3)] 0.9262027 -0.090542 0.0172161 @ -0.000078765 0.000003053 0.000000044 -0.000075011 0.000125156 -0.000003597 -0.000058113 -0.000033928 0.000009300 0.000011226 0.000619305 -0.000049486 -0.000370636 0.000436294 -0.000033469 0.000341218 -0.001070070 0.000118100 -0.000170733 -0.000222969 -0.000022388 -0.000128557 0.000349885 -0.000012182 0.000086633 0.000377057 -0.000016206 0.000494548 -0.000057170 0.000015860 0.000026810 -0.000859589 0.000021628 -0.000306002 0.000547317 -0.000019316 0.000015670 -0.000035972 0.000001039 0.000063383 -0.000055784 0.000002169 0.000148331 -0.000122585 -0.000011498 249.42609999999996 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291871 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3BrClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.42609999999996 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5597.inp" -scrdir="/scratch/" chk=000291871-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 000291871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 35 16 16 16 14 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 (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| 0.001036 0.000285 0.004401 0.001338 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.214703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.7737268156 135 307 135 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.42609999999996 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.667715 0.000000 3.069292 6.018397 0.000000 6.566674 5.334083 4.205302 0.000000 5.491823 6.427837 2.544573 2.279220 0.000000 5.413313 5.242321 2.925017 1.281147 1.322295 0.000000 4.237108 4.092009 2.470996 2.374544 2.384465 1.459901 0.000000 2.907979 4.655704 1.363515 3.671102 2.794642 2.507228 1.437641 0.000000 4.782127 2.781259 3.763221 2.764451 3.657527 2.464493 1.417769 2.501546 0.000000 1.938678 4.093667 2.408392 4.816177 4.218944 3.787285 2.441775 1.427229 2.843466 0.000000 4.230926 1.812984 4.206089 4.157797 4.795007 3.734936 2.411381 2.843006 1.394400 2.436039 0.000000 2.904349 2.783896 3.697782 5.019583 5.039100 4.269395 2.809699 2.467407 2.457816 1.402496 1.418068 0.000000 5.874025 2.954638 4.639979 2.413708 3.970811 2.655612 2.172323 3.478870 1.092165 3.935350 2.186122 3.460183 0.000000 3.009801 2.908258 4.575292 6.086273 6.111057 5.362063 3.902452 3.455874 3.441926 2.168707 2.184118 1.092790 4.360367 0.000000 4.095334 6.427793 1.026704 3.620075 1.634970 2.372900 2.478143 1.935880 3.890268 3.248990 4.635648 4.403024 4.582972 5.371278 0.000000 C6H3BrClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.42609999999996 AuxInfo=1/0/N:12,9,11,10,7,8,1,2,6,3,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:15BrClOO1O1NC3C3C3C3C3C3HHH/rB:;;;;s4s5;s6;s3s7;s7;s1s8;s2s9;s10s11;s9;s12;s3;/rC:;;;;;;;;;;;;;;; 0.6240730 0.4355006 0.2565033 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= 3321 NPrTT= 16716 LenC2= 3088 LenP2D= 10883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 4.59D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -983.207888120176 -983.290751864352 -0.082863744176 -983.373146020517 -0.082394156166 -981.761959453025 1.611186567492 -983.365950077199 -1.603990624174 -983.444677956782 -0.078727879583 -983.440992850992 0.003685105789 -983.483708832200 -0.042715981208 -983.514157400973 -0.030448568772 -983.514446463718 -0.000289062745 -983.514631337883 -0.000184874165 -983.514643320021 -0.000011982138 -983.514644669338 -0.000001349318 -983.514644847130 -0.000000177792 -983.514644873799 -0.000000026669 -983.514644876464 -0.000000002665 -983.514644877092 -0.000000000628 -983.514644877098 -0.000000000006 -983.514644877121 -0.000000000024 -983.514644877 19 9.711803766334e+02 -3.749845671854e+03 1.076376923528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473541. IVT= 75091 IEndB= 75091 NGot= 939524096 MDV= 897308216 LenX= 897308216 LenY= 897289550 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523807 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43403313. 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= 9180 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. 46 vectors produced by pass 0 Test12= 8.62D-15 2.08D-09 XBig12= 7.23D+02 1.89D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.62D-15 2.08D-09 XBig12= 5.55D+02 6.57D+00. 45 vectors produced by pass 2 Test12= 8.62D-15 2.08D-09 XBig12= 2.81D+00 4.09D-01. 45 vectors produced by pass 3 Test12= 8.62D-15 2.08D-09 XBig12= 6.79D-03 1.34D-02. 45 vectors produced by pass 4 Test12= 8.62D-15 2.08D-09 XBig12= 2.44D-06 2.61D-04. 17 vectors produced by pass 5 Test12= 8.62D-15 2.08D-09 XBig12= 2.71D-10 2.29D-06. 2 vectors produced by pass 6 Test12= 8.62D-15 2.08D-09 XBig12= 7.95D-14 5.35D-08. 1 vectors produced by pass 7 Test12= 8.62D-15 2.08D-09 XBig12= 2.53D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 246 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.642 1.740 146.109 -0.006 -0.005 37.638 404.281 25.306 328.323 -0.058 -0.034 52.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT503.800S 2018-04-10T16:45:44.000+02:00 -100.73538 -18.83555 -18.83548 -18.83120 -14.24578 -10.03963 -10.01348 -10.00946 -10.00603 -9.97397 -9.96996 -9.21428 -7.04042 -7.02610 -7.02575 -1.14200 -1.02634 -0.98291 -0.86318 -0.81522 -0.80399 -0.75136 -0.71087 -0.68331 -0.59933 -0.59109 -0.53346 -0.52004 -0.50499 -0.50200 -0.46820 -0.45970 -0.43109 -0.41936 -0.40016 -0.39146 -0.36933 -0.35561 -0.32199 -0.30786 -0.30080 -0.29941 -0.29046 -0.28141 -0.27220 -0.26675 -0.23955 -0.17017 -0.08603 -0.08253 -0.07685 -0.03665 0.02703 0.03104 0.03925 0.04554 0.05355 0.06662 0.11465 0.11923 0.12851 0.14421 0.15692 0.18921 0.20916 0.21056 0.23579 0.24130 0.28317 0.29066 0.30828 0.30864 0.31493 0.32734 0.34040 0.34832 0.35791 0.36733 0.37101 0.38207 0.40529 0.42008 0.43605 0.45757 0.46659 0.48137 0.48852 0.50107 0.51118 0.52150 0.55813 0.57620 0.60228 0.63433 0.63465 0.66411 0.66977 0.68892 0.70055 0.71095 0.72629 0.76210 0.81939 0.85052 0.88688 0.91811 0.93183 0.95799 0.98703 1.01744 1.03980 1.07509 1.10112 1.22086 1.32777 1.35416 1.50550 1.67884 1.75052 5.84463 5.87761 5.87888 7.58547 8.80246 22.18732 22.46883 22.51949 22.58709 22.61675 22.71518 31.31117 41.41268 41.49602 41.52063 217.68350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl O O O N C C C C C C H H H 0.100458 -0.015049 -0.356591 -0.171060 -0.259239 0.031344 0.326426 0.293058 -0.334118 -0.334379 -0.088463 -0.170340 0.313300 0.285944 0.378710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O O O N C C C C C C 0.100458 -0.015049 0.022119 -0.171060 -0.259239 0.031344 0.326426 0.293058 -0.020818 -0.334379 -0.088463 0.115604 0.00000 -4.24057393e-01 8.28718492e-01 5.65846318e-05 1.64641758e+02 1.73999462e+00 1.46109411e+02 -6.06768545e-03 -5.08608891e-03 3.76376083e+01 -4.1325 0.0020 0.0023 0.0031 5.3678 8.2734 67.4731 108.1607 137.2559 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 67.4721 108.1601 137.2556 139.7343 165.5541 187.8968 265.4615 335.4851 344.8235 350.7792 391.9621 427.0413 461.3164 547.4182 593.5026 671.9744 679.4166 702.3663 721.5978 798.7885 849.5514 856.0756 884.3154 904.3298 1070.6223 1102.5805 1154.0600 1165.7254 1260.9246 1298.2548 1355.2141 1392.5857 1409.6715 1482.2175 1553.7124 1602.1095 2940.6506 3185.0731 3193.5651 13.1455 15.2168 10.8812 20.7333 23.2226 4.7693 16.3977 8.9333 7.2036 14.6596 7.9159 11.0738 5.4547 3.7542 6.1676 9.5537 10.7497 10.8724 8.0827 8.4159 1.0661 8.7065 1.4327 1.3552 2.3252 4.1695 6.5712 1.8467 2.8387 1.9821 6.1256 4.7254 3.8438 3.6738 5.4252 6.8893 1.0661 1.0933 1.0931 0.0353 0.1049 0.1208 0.2385 0.3750 0.0992 0.6808 0.5924 0.5047 1.0628 0.7165 1.1898 0.6839 0.6628 1.2800 2.5417 2.9236 3.1601 2.4797 3.1638 0.4534 3.7594 0.6601 0.6530 1.5703 2.9865 5.1565 1.4786 2.6592 1.9683 6.6285 5.3993 4.5004 4.7555 7.7163 10.4186 5.4317 6.5347 6.5684 0.2343 0.0971 1.2628 0.0087 0.8622 1.7535 3.0399 0.1602 14.7022 0.9456 1.7065 1.5403 6.4245 11.4051 9.1393 0.5388 33.5980 64.1295 15.6735 4.4351 146.7676 18.9631 23.2712 6.6443 12.9642 16.9345 365.6377 45.9226 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