Gaussian 09 GINC-KIMIK2022 CBGUSER 000285436 EM64L-G09RevD.01 28-Mar-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 181.97429999999991 0 1 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6220.inp" -scrdir="/scratch/" chk=000285436.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 000285436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 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 3 4 4 4 6 6 7 7 7 8 9 8 5 5 9 14 5 6 7 8 10 11 12 13 9 15 1.896 1.2169 1.4397 1.392 1.0231 1.472 1.3619 1.488 1.4337 1.0936 1.1029 1.1029 1.0965 1.3696 1.0964 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 5 5 9 5 5 6 2 2 3 4 4 8 4 4 4 11 11 12 1 1 6 3 3 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 14 14 6 7 7 3 4 4 8 10 10 11 12 13 12 13 13 6 9 9 8 15 15 122.8355 117.5062 119.6584 121.0013 115.4616 123.5371 116.0897 128.5368 115.3735 120.2871 121.1019 118.611 111.0715 111.0692 112.9888 106.016 107.6839 107.6836 119.0434 119.7697 121.1869 119.3157 117.4676 123.2167 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 9 9 14 14 5 5 14 14 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 1 1 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 4 2 4 8 15 8 15 2 3 2 3 8 10 8 10 11 12 13 11 12 13 1 9 1 9 3 15 3 15 -179.9669 -0.0187 0.0225 179.9708 0.0025 -179.9991 -179.9867 0.0117 179.9638 0.0232 -0.0374 -179.9779 -0.012 179.9943 179.9893 -0.0045 58.8654 -58.864 -179.9984 -121.1358 121.1348 0.0005 -179.9971 -0.0056 -0.0032 179.9882 -179.9981 0.0035 0.0105 -179.9879 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 79 100 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= 2145 NPrTT= 10777 LenC2= 2111 LenP2D= 7933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.61D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00925 0.01168 0.01350 0.01480 0.01530 0.01883 0.01964 0.02108 0.02194 0.02307 0.07199 0.07476 0.15213 0.16000 0.16000 0.16005 0.16013 0.16273 0.19035 0.21443 0.22524 0.23705 0.24893 0.25036 0.27235 0.32720 0.33365 0.33405 0.33729 0.34101 0.34137 0.34455 0.36400 0.39502 0.43942 0.46105 0.50128 0.52824 0.79123 RFO step: Lambda=-1.31993453D-06. 1 2 3 0.00158173 0.00000634 0.00000000 0.00000789 0.00000524 0.00000524 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 A24 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 3.68929 2.40302 2.69804 2.61392 1.93770 2.78201 2.62999 2.84933 2.71124 2.06962 2.08940 2.08940 2.08397 2.61258 2.06295 2.19176 1.99676 2.09467 2.10002 2.03120 2.15197 2.09216 2.19591 1.99511 2.11330 2.08892 2.08096 1.92806 1.92810 1.94792 1.84803 1.90443 1.90443 2.09697 2.08985 2.09637 2.06981 2.05629 2.15709 3.13937 0.00145 -0.00247 -3.14038 -0.00055 3.14111 3.14129 -0.00023 -3.13913 -0.00147 0.00272 3.14038 0.00070 -3.14111 -3.14118 0.00020 1.01933 -1.01958 3.14146 -2.12199 2.12229 0.00014 3.14143 0.00029 0.00004 -3.14109 -3.14153 -0.00001 -0.00039 3.14113 -0.00001 0.00037 0.00009 0.00030 -0.00007 -0.00002 -0.00009 -0.00016 0.00023 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00018 0.00012 0.00006 -0.00005 0.00005 0.00000 0.00001 -0.00020 0.00019 0.00002 0.00002 -0.00005 0.00005 0.00004 0.00010 -0.00006 -0.00007 -0.00007 0.00005 -0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00009 -0.00006 0.00009 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00009 0.00007 -0.00010 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 -0.00016 0.00083 -0.00036 0.00061 -0.00013 -0.00032 -0.00006 -0.00045 0.00035 0.00002 -0.00006 -0.00007 -0.00008 0.00009 0.00001 -0.00072 0.00037 0.00036 -0.00048 0.00051 -0.00003 -0.00016 -0.00087 0.00107 -0.00005 0.00009 -0.00004 0.00019 0.00007 0.00053 -0.00043 -0.00021 -0.00019 0.00027 -0.00052 0.00025 -0.00007 0.00013 -0.00006 0.00724 -0.00476 0.00806 -0.00394 0.00182 0.00159 0.00095 0.00073 -0.00802 0.00482 -0.00889 0.00395 -0.00228 -0.00160 -0.00134 -0.00066 0.00025 0.00062 0.00047 -0.00065 -0.00027 -0.00043 0.00054 -0.00095 -0.00014 -0.00163 -0.00023 0.00001 0.00126 0.00150 -0.00016 0.00085 -0.00040 0.00061 -0.00013 -0.00034 -0.00006 -0.00045 0.00034 0.00002 -0.00006 -0.00007 -0.00008 0.00009 0.00001 -0.00072 0.00035 0.00037 -0.00048 0.00052 -0.00004 -0.00020 -0.00090 0.00108 -0.00006 0.00008 -0.00002 0.00018 0.00006 0.00052 -0.00043 -0.00020 -0.00018 0.00028 -0.00053 0.00025 -0.00007 0.00014 -0.00006 0.00724 -0.00476 0.00806 -0.00394 0.00181 0.00159 0.00095 0.00073 -0.00800 0.00482 -0.00887 0.00395 -0.00227 -0.00159 -0.00134 -0.00066 0.00024 0.00063 0.00046 -0.00065 -0.00027 -0.00043 0.00054 -0.00095 -0.00014 -0.00163 -0.00023 0.00001 0.00126 0.00150 3.68913 2.40387 2.69764 2.61453 1.93756 2.78167 2.62993 2.84888 2.71158 2.06963 2.08934 2.08934 2.08389 2.61267 2.06296 2.19104 1.99711 2.09503 2.09954 2.03172 2.15193 2.09195 2.19501 1.99619 2.11325 2.08900 2.08094 1.92824 1.92816 1.94843 1.84760 1.90423 1.90425 2.09725 2.08932 2.09661 2.06973 2.05643 2.15703 -3.13658 -0.00330 0.00559 3.13887 0.00126 -3.14049 -3.14094 0.00050 3.13605 0.00334 -0.00615 -3.13885 -0.00157 3.14049 3.14067 -0.00046 1.01957 -1.01895 -3.14126 -2.12265 2.12201 -0.00030 -3.14122 -0.00066 -0.00009 3.14046 3.14143 0.00001 0.00087 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000090 0.008350 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.978618e-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 3 4 4 4 6 6 7 7 7 8 9 8 5 5 9 14 5 6 7 8 10 11 12 13 9 15 1.9523 1.2716 1.4277 1.3832 1.0254 1.4722 1.3917 1.5078 1.4347 1.0952 1.1057 1.1057 1.1028 1.3825 1.0917 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 9 5 5 6 2 2 3 4 4 8 4 4 4 11 11 12 1 1 6 3 3 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 14 14 6 7 7 3 4 4 8 10 10 11 12 13 12 13 13 6 9 9 8 15 15 125.5787 114.4058 120.0155 120.3223 116.3789 123.2987 119.8717 125.8164 114.3115 121.0833 119.6865 119.2302 110.47 110.4721 111.6073 105.8846 109.116 109.1156 120.1477 119.7394 120.1129 118.5912 117.8167 123.5921 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 5 5 14 14 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 1 1 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 2 4 2 4 8 15 8 15 2 3 2 3 8 10 8 10 11 12 13 11 12 13 1 9 1 9 3 15 3 -180.1276 0.0832 -0.1413 180.0695 -0.0316 -180.0275 -180.0171 -0.0131 180.141 -0.0845 0.1561 -180.0694 0.0399 180.0279 180.0237 0.0117 58.4032 -58.4176 -180.0078 -121.5812 121.598 0.0078 -180.0094 0.0167 0.0026 180.0287 180.0038 -0.0005 -0.0223 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.97429999999991 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.949385 0.000000 4.139110 2.257120 0.000000 4.156638 2.424801 2.460851 0.000000 4.739193 1.216911 1.439704 1.471998 0.000000 2.879247 3.617396 2.793586 1.361905 2.467116 0.000000 5.385689 2.896454 3.799714 1.488010 2.502846 2.511609 0.000000 1.896040 4.053703 2.383321 2.424866 2.843255 1.433748 3.820126 0.000000 2.837133 3.545417 1.391996 2.829810 2.486708 2.442332 4.316335 1.369566 0.000000 2.961227 4.549878 3.886186 2.142273 3.469965 1.093565 2.765641 2.180166 3.413922 0.000000 6.063342 2.878393 4.130969 2.147223 2.783540 3.241823 1.102880 4.454535 4.806328 3.539825 0.000000 6.063401 2.878728 4.131141 2.147200 2.783498 3.241796 1.102885 4.454595 4.806505 3.539768 1.761788 0.000000 5.371873 3.980229 4.622561 2.165834 3.459177 2.671622 1.096472 4.100343 4.882866 2.466189 1.775743 1.775745 0.000000 4.933278 2.454407 1.023109 3.387189 2.116617 3.816653 4.611449 3.307383 2.096148 4.909290 4.827272 4.827584 5.516528 0.000000 3.001357 4.389439 2.132508 3.925655 3.454961 3.457469 5.411350 2.173226 1.096385 4.343512 5.874564 5.874815 5.969342 2.405421 0.000000 2.8790568 0.5682371 0.4759695 -9.93558 -9.93371 -9.89650 -0.98206 -0.88679 -0.79930 -0.75793 -0.69367 -0.65082 -0.60433 -0.56049 -0.50450 -0.48350 -0.45167 -0.41287 -0.40984 -0.38111 -0.36704 -0.36166 -0.34837 -0.33703 -0.33584 -0.28882 -0.26819 -0.25953 -0.21756 -0.19549 -0.08208 -0.04408 -0.03497 0.02944 0.04184 0.04998 0.05408 0.07674 0.09957 0.10835 0.13029 0.15343 0.15943 0.16223 0.17499 0.20318 0.22155 0.23112 0.23689 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21264 0.79654 0.95294 1.35510 1.36732 0.17413 0.51314 0.55055 0.00961 0.02357 0.01980 1.13241 0.85927 0.96824 0.83455 1.09576 1.27945 1.04488 0.22965 0.40774 0.37617 1.15924 0.83105 0.83731 0.72486 0.97928 0.99535 1.12153 0.06485 0.20057 0.45711 1.17435 0.81402 0.76020 0.35884 0.93156 0.89132 0.78134 -0.13893 -0.08708 0.21967 1.17447 0.81396 0.79075 0.21800 0.84928 0.89639 0.77806 0.08343 0.15765 0.16633 1.17439 0.81398 0.75779 0.51017 0.92527 0.93767 0.75959 -0.03304 0.17668 0.21237 1.17415 0.81433 0.72407 0.73062 0.91435 0.89978 0.93664 0.17697 0.17733 0.23669 1.17432 0.81414 0.73638 0.63882 0.79109 0.93116 0.88022 -0.08133 -0.01618 0.29029 1.17436 0.81419 0.75873 0.46443 0.83878 0.95857 0.79999 0.07324 0.11064 0.19948 0.51248 0.22585 0.50567 0.24569 0.50567 0.24571 0.51289 0.26727 0.48783 0.17553 0.50978 0.22628 1.7303 -0.3317 0.0003 1.7618 -72.8697 -50.5734 -63.6589 -6.3014 0.0009 -0.0007 -10.5024 11.7939 -1.2916 -6.3014 0.0009 -0.0007 -65.3092 -36.2082 -0.0094 -25.8839 6.5862 -0.0021 -35.4287 -6.6838 0.0019 -0.0010 -1697.9422 -452.7906 -78.9587 -54.3231 -0.0332 -26.7592 -0.0178 -0.0445 -0.0130 -363.8330 -294.2252 -108.7405 -0.0037 -0.0117 -9.1998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.096653 0.000000 4.188561 2.337514 0.000000 4.256227 2.444450 2.436480 0.000000 4.828301 1.271622 1.427742 1.472176 0.000000 2.946756 3.674819 2.764411 1.391731 2.484557 0.000000 5.492518 2.903889 3.805927 1.507800 2.532441 2.552350 0.000000 1.952288 4.144722 2.378025 2.461127 2.876014 1.434729 3.867565 0.000000 2.898375 3.629847 1.383226 2.846877 2.499966 2.441335 4.353885 1.382520 0.000000 3.039606 4.587235 3.859360 2.155483 3.479462 1.095194 2.779127 2.189177 3.423749 0.000000 6.168990 2.867177 4.136420 2.159165 2.806430 3.279630 1.105664 4.499884 4.839763 3.555077 0.000000 6.168911 2.865665 4.135852 2.159192 2.806568 3.279746 1.105665 4.499779 4.839297 3.555344 1.764705 0.000000 5.439590 3.991723 4.605956 2.171228 3.477036 2.681512 1.102791 4.112445 4.892992 2.448422 1.799236 1.799233 0.000000 4.992061 2.490507 1.025384 3.349143 2.073569 3.789352 4.598241 3.310554 2.093736 4.884441 4.809149 4.808291 5.488806 0.000000 3.057655 4.462115 2.124698 3.937156 3.455362 3.456680 5.443215 2.184757 1.091667 4.359211 5.900813 5.900182 5.976456 2.406832 0.000000 2.8930368 0.5434837 0.4588358 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= 103 103 103 103 103 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 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= 2145 NPrTT= 10777 LenC2= 2110 LenP2D= 7915. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.69D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -374.929835251688 -374.730409197059 0.199426054629 -375.026964827662 -0.296555630603 -375.067809586631 -0.040844758968 -375.117823954303 -0.050014367672 -375.124506563021 -0.006682608718 -375.125109293954 -0.000602730933 -375.125130324812 -0.000021030857 -375.125132040216 -0.000001715405 -375.125132411856 -0.000000371640 -375.125132441310 -0.000000029453 -375.125132446976 -0.000000005667 -375.125132447135 -0.000000000159 -375.125132447171 -0.000000000036 -375.125132447174 -0.000000000003 -375.125132447 15 3.648855200767e+02 -1.662575400622e+03 5.260452838896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15329196. IVT= 51643 IEndB= 51643 NGot= 939524096 MDV= 925126408 LenX= 925126408 LenY= 925115358 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.80749062e-01 -1.30488864e-01 1.00223113e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.022625019 0.004512976 0.000001581 -0.079146659 -0.011479311 -0.000021442 0.022232952 0.015747621 -0.000024082 -0.018048420 -0.006085163 -0.000040725 0.062914369 -0.002755969 0.000094966 0.019941846 -0.000178667 0.000000559 -0.010039372 0.007274175 -0.000006007 -0.007570090 0.004767343 0.000000486 -0.006732204 -0.017022494 -0.000007198 -0.000882935 0.001279693 0.000003557 -0.001931422 -0.001323402 0.001214889 -0.001932666 -0.001318949 -0.001212115 0.004116609 0.003152359 0.000000769 -0.004135875 0.001213872 -0.000003178 -0.001411153 0.002215917 -0.000002062 0.079146659 0.017019162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -375.133103204147 -375.133116071074 -0.000012866926 -375.133055043676 0.000061027397 -375.133156508909 -0.000101465232 -375.133159880626 -0.000003371718 -375.133160114240 -0.000000233614 -375.133160151755 -0.000000037515 -375.133160152210 -0.000000000455 -375.133160152345 -0.000000000135 -375.133160152369 -0.000000000025 -375.133160152373 -0.000000000004 -375.133160152 11 3.645100588118e+02 -1.654056862098e+03 5.219998328097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15328652. IVT= 51643 IEndB= 51643 NGot= 939524096 MDV= 925126408 LenX= 925126408 LenY= 925115358 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= 5356 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 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 -18.735971 -14.072239 -10.010213 -9.979868 -9.975320 -9.941108 -9.939890 -9.899459 -0.955733 -0.889448 -0.792810 -0.752899 -0.699794 -0.652440 -0.605693 -0.565122 -0.509996 -0.479389 -0.452750 -0.410481 -0.409348 -0.379650 -0.366920 -0.359870 -0.346263 -0.334498 -0.329076 -0.287529 -0.270482 -0.260048 -0.212625 -0.198537 -0.087180 -0.062670 -0.043330 0.028474 0.040549 0.046119 0.052251 0.069293 0.096076 0.104827 0.124701 0.148744 0.156121 0.159395 0.172233 0.200441 0.215904 0.233980 0.237758 0.240835 0.273663 0.280341 0.289685 0.318412 0.334226 0.335900 0.349262 0.356284 0.357535 0.386427 0.398946 0.423966 0.428768 0.431105 0.455953 0.459039 0.476229 0.503654 0.543051 0.575421 0.589015 0.590351 0.622281 0.694361 0.783898 0.788385 0.807859 0.823915 0.852926 0.885424 0.935734 0.956461 0.969206 0.997166 1.053872 1.061942 1.114588 1.178184 1.249585 1.292458 1.372436 1.702767 7.528763 22.271685 22.467146 22.551902 22.592260 22.633342 22.715784 31.431908 41.566590 29.117746 22.044650 15.956958 15.955666 15.956905 15.954555 15.955581 15.956069 2.318677 2.190559 1.154892 1.296439 1.532776 1.492366 1.544177 1.611337 1.433323 1.400146 1.362843 1.131454 1.233588 1.418696 1.046709 1.713015 1.440759 1.613778 1.188900 1.435890 0.760618 0.975940 2.369166 1.690848 1.611657 1.442212 1.796244 0.537816 0.500993 0.687114 0.669693 1.704650 1.307627 1.455033 1.246356 1.273521 1.343806 1.238253 0.902771 1.379610 1.314513 1.323627 1.327913 1.457008 1.366893 1.947429 1.186135 1.941563 2.077645 1.347677 1.377032 2.323709 1.539478 2.265385 1.777723 1.530571 1.379546 2.531791 1.400300 1.154091 2.029587 2.744002 3.184093 2.067371 1.907393 2.488660 2.349858 2.429932 2.636033 2.453118 2.687249 2.452252 2.582908 3.020276 2.955543 2.990982 2.934591 2.806546 2.887682 2.513100 2.700738 2.590282 2.671285 2.961726 3.402707 5.204244 3.372033 57.404798 57.404256 57.397098 57.400871 57.386362 57.386454 80.074171 105.843285 3.645100588118D+02 PT271.400S 2018-03-28T23:38:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.024665 -0.228128 -0.371144 0.294703 0.071669 -0.234869 -0.784926 -0.158906 -0.192406 0.261670 0.248638 0.248617 0.219835 0.336638 0.263942 0.00000 -9.94111 -9.93989 -9.89946 -0.95573 -0.88945 -0.79281 -0.75290 -0.69979 -0.65244 -0.60569 -0.56512 -0.51000 -0.47939 -0.45275 -0.41048 -0.40935 -0.37965 -0.36692 -0.35987 -0.34626 -0.33450 -0.32908 -0.28753 -0.27048 -0.26005 -0.21263 -0.19854 -0.08718 -0.06267 -0.04333 0.02847 0.04055 0.04612 0.05225 0.06929 0.09608 0.10483 0.12470 0.14874 0.15612 0.15940 0.17223 0.20044 0.21590 0.23398 0.23776 0.24083 0.27366 0.28034 0.28969 0.31841 0.33423 0.33590 0.34926 0.35628 0.35754 0.38643 0.39895 0.42397 0.42877 0.43110 0.45595 0.45904 0.47623 0.50365 0.54305 0.57542 0.58902 0.59035 0.62228 0.69436 0.78390 0.78838 0.80786 0.82391 0.85293 0.88542 0.93573 0.95646 0.96921 0.99717 1.05387 1.06194 1.11459 1.17818 1.24959 1.29246 1.37244 1.70277 7.52876 22.27169 22.46715 22.55190 22.59226 22.63334 22.71578 31.43191 41.56659 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 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 -18.73597 -14.07224 -10.01021 -9.97987 -9.97532 -9.94111 -9.93989 -9.89946 -0.95573 -0.88945 -0.79281 -0.75290 -0.69979 -0.65244 -0.60569 -0.56512 -0.51000 -0.47939 -0.45275 -0.41048 -0.40935 -0.37965 -0.36692 -0.35987 -0.34626 -0.33450 -0.32908 -0.28753 -0.27048 -0.26005 -0.21263 -0.19854 -0.08718 -0.06267 -0.04333 0.02847 0.04055 0.04612 0.05225 0.06929 0.09608 0.10483 0.12470 0.14874 0.15612 0.15940 0.17223 0.20044 0.21590 0.23398 0.23776 0.24083 0.27366 0.28034 0.28969 0.31841 0.33423 0.33590 0.34926 0.35628 0.35754 0.38643 0.39895 0.42397 0.42877 0.43110 0.45595 0.45904 0.47623 0.50365 0.54305 0.57542 0.58902 0.59035 0.62228 0.69436 0.78390 0.78838 0.80786 0.82391 0.85293 0.88542 0.93573 0.95646 0.96921 0.99717 1.05387 1.06194 1.11459 1.17818 1.24959 1.29246 1.37244 1.70277 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0.65677 0.51302 -0.03948 0.88267 0.21727 -1.12536 -1.19921 0.12737 0.66019 1.93422 0.56633 -0.70524 -0.13696 -0.00490 -0.22354 3.57799 1.47997 0.08670 -2.29992 -0.10459 -0.86692 -0.15759 -0.11516 -0.09799 -0.02238 -0.05776 0.00906 -0.12355 -0.03259 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21446 0.79060 0.93751 1.35486 1.36752 0.18300 0.52185 0.55587 0.00935 0.02366 0.02018 1.13252 0.85919 0.97213 0.85980 1.04302 1.28363 1.04912 0.24468 0.42924 0.39452 1.15922 0.83107 0.83714 0.71773 0.98266 1.00293 1.11797 0.04573 0.20418 0.44945 1.17441 0.81404 0.76046 0.38760 0.91679 0.89129 0.76625 -0.12903 -0.08844 0.22375 1.17451 0.81403 0.78711 0.24365 0.83907 0.88818 0.77224 0.06689 0.17435 0.17964 1.17441 0.81402 0.75804 0.52117 0.91333 0.93834 0.75632 -0.04032 0.17764 0.21938 1.17418 0.81435 0.72441 0.73194 0.90833 0.89101 0.93614 0.17242 0.17463 0.23621 1.17439 0.81415 0.73687 0.64648 0.77237 0.92382 0.86987 -0.05347 -0.02424 0.28402 1.17436 0.81422 0.76034 0.46505 0.83579 0.96082 0.80036 0.06716 0.11126 0.20076 0.51138 0.22974 0.50401 0.24632 0.50399 0.24626 0.51061 0.27638 0.48683 0.17214 0.51061 0.21983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.021137 -0.267841 -0.348066 0.282894 0.060318 -0.232324 -0.763621 -0.144265 -0.190131 0.258877 0.249674 0.249749 0.213010 0.341023 0.269566 0.00000 8.18375249e-01 -1.48287441e-01 5.53520864e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0801 -0.3769 0.0014 2.1140 -73.7313 -50.6096 -63.9639 -6.6891 -0.0075 -0.0004 -10.9630 12.1586 -1.1956 -6.6891 -0.0075 -0.0004 -64.3058 -36.1486 -0.0333 -26.2457 7.6509 -0.0022 -36.3770 -6.7090 -0.0164 0.0073 -1770.0463 -453.5267 -79.6585 -58.5749 -0.0765 -29.2282 -0.0038 -0.0305 -0.0159 -377.3565 -307.8197 -108.6601 -0.0140 -0.0190 -10.0194 0 -375.1331602 5.07E-9 1.885E-4 -8.1507408,9.0396449,-0.8889041,-4.9732014,-0.0055982,-0.0002867 C01 [X(C6H6Br1N1O1)] 0.8183752 -0.1482874 0.0005535 @ -0.000002716 -0.000042203 0.000003798 -0.000379934 -0.000020989 0.000185658 -0.000396639 -0.000389634 0.000121600 -0.000229185 0.000163069 0.000161159 0.000612324 0.000173047 -0.000468066 -0.000298864 0.000101121 0.000006720 0.000270317 -0.000190573 0.000000840 0.000142276 -0.000088310 -0.000008117 0.000302357 0.000122435 0.000023307 0.000039446 0.000001247 -0.000016631 -0.000025860 0.000047393 -0.000031385 -0.000020132 0.000038879 0.000030120 -0.000075626 0.000029624 0.000001150 0.000049345 0.000061552 -0.000009321 0.000012891 -0.000006659 -0.000000833 181.97429999999991 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000285436 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.97429999999991 0 1 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6546.inp" -scrdir="/scratch/" chk=000285436-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 000285436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 1 1 1 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| 0.000583 0.000178 0.002594 0.000882 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.731988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.4138224040 103 235 103 32 32 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 0 181.97429999999991 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.096653 0.000000 4.188562 2.337514 0.000000 4.256227 2.444449 2.436480 0.000000 4.828301 1.271622 1.427742 1.472176 0.000000 2.946757 3.674819 2.764412 1.391731 2.484557 0.000000 5.492518 2.903889 3.805927 1.507799 2.532441 2.552350 0.000000 1.952289 4.144722 2.378024 2.461127 2.876013 1.434729 3.867564 0.000000 2.898376 3.629847 1.383226 2.846878 2.499965 2.441336 4.353885 1.382520 0.000000 3.039606 4.587235 3.859360 2.155484 3.479462 1.095194 2.779127 2.189177 3.423750 0.000000 6.168990 2.867177 4.136420 2.159165 2.806430 3.279630 1.105665 4.499884 4.839763 3.555077 0.000000 6.168911 2.865665 4.135852 2.159192 2.806568 3.279745 1.105665 4.499778 4.839296 3.555344 1.764704 0.000000 5.439590 3.991722 4.605956 2.171228 3.477036 2.681511 1.102791 4.112445 4.892992 2.448422 1.799236 1.799232 0.000000 4.992061 2.490507 1.025384 3.349143 2.073569 3.789352 4.598241 3.310554 2.093736 4.884441 4.809148 4.808291 5.488805 0.000000 3.057656 4.462115 2.124697 3.937156 3.455362 3.456680 5.443215 2.184757 1.091666 4.359211 5.900813 5.900182 5.976456 2.406832 0.000000 C6H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:7,6,9,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:15BrO1NC3C3C3CC3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s1s6;s3s8;s6;s7;s7;s7;s3;s9;/rC:;;;;;;;;;;;;;;; 2.8930364 0.5434836 0.4588358 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= 2145 NPrTT= 10777 LenC2= 2110 LenP2D= 7915. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.69D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -374.937663381218 -374.216213105751 0.721450275468 -374.783071373218 -0.566858267468 -375.084452907207 -0.301381533988 -375.104996771934 -0.020543864727 -375.131638471378 -0.026641699444 -375.132960347642 -0.001321876264 -375.133113758645 -0.000153411003 -375.133162259945 -0.000048501301 -375.133163351312 -0.000001091367 -375.133163494889 -0.000000143577 -375.133163502716 -0.000000007827 -375.133163503260 -0.000000000544 -375.133163503299 -0.000000000039 -375.133163503302 -0.000000000004 -375.133163503 15 3.645101515296e+02 -1.654057099001e+03 5.219999615639e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15328820. IVT= 51811 IEndB= 51811 NGot= 939524096 MDV= 925126240 LenX= 925126240 LenY= 925115190 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= 5356 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= 939523839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15320414. 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= 5356 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= 4.73D-15 2.08D-09 XBig12= 3.61D+02 1.11D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.73D-15 2.08D-09 XBig12= 1.63D+02 2.83D+00. 45 vectors produced by pass 2 Test12= 4.73D-15 2.08D-09 XBig12= 1.04D+00 2.58D-01. 45 vectors produced by pass 3 Test12= 4.73D-15 2.08D-09 XBig12= 1.23D-03 5.26D-03. 34 vectors produced by pass 4 Test12= 4.73D-15 2.08D-09 XBig12= 1.40D-07 5.82D-05. 8 vectors produced by pass 5 Test12= 4.73D-15 2.08D-09 XBig12= 3.48D-11 6.98D-07. 2 vectors produced by pass 6 Test12= 4.73D-15 2.08D-09 XBig12= 3.14D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.666 0.510 86.736 0.005 0.005 38.571 295.259 8.615 166.631 0.049 0.020 56.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.500S 2018-03-28T23:40:16.000+02:00 -18.73597 -14.07224 -10.01021 -9.97986 -9.97531 -9.94110 -9.93988 -9.89946 -0.95573 -0.88945 -0.79281 -0.75290 -0.69979 -0.65244 -0.60569 -0.56512 -0.50999 -0.47939 -0.45275 -0.41048 -0.40935 -0.37965 -0.36692 -0.35987 -0.34626 -0.33450 -0.32908 -0.28753 -0.27049 -0.26004 -0.21262 -0.19854 -0.08718 -0.06266 -0.04333 0.02848 0.04058 0.04615 0.05225 0.06930 0.09609 0.10483 0.12471 0.14875 0.15613 0.15940 0.17225 0.20045 0.21592 0.23400 0.23779 0.24085 0.27373 0.28036 0.28980 0.31843 0.33423 0.33591 0.34925 0.35629 0.35754 0.38643 0.39900 0.42397 0.42877 0.43110 0.45602 0.45905 0.47624 0.50365 0.54306 0.57542 0.58903 0.59037 0.62226 0.69433 0.78390 0.78840 0.80786 0.82391 0.85291 0.88543 0.93573 0.95646 0.96921 0.99719 1.05388 1.06194 1.11459 1.17821 1.24959 1.29247 1.37247 1.70277 7.52875 22.27169 22.46715 22.55191 22.59226 22.63334 22.71579 31.43191 41.56659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.021126 -0.267862 -0.348103 0.282852 0.060321 -0.232265 -0.763549 -0.144303 -0.190041 0.258841 0.249664 0.249738 0.212997 0.341026 0.269558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O N C C C C C C 0.021126 -0.267862 -0.007077 0.282852 0.060321 0.026576 -0.051149 -0.144303 0.079517 0.00000 8.06333992e-01 -2.04045634e-01 5.54145117e-04 1.42665983e+02 5.09552894e-01 8.67361320e+01 5.09824278e-03 4.75916453e-03 3.85709466e+01 -8.5313 -4.6446 0.0003 0.0004 0.0005 2.8690 95.6974 112.9623 177.5343 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 95.6933 112.8800 177.5291 181.2696 273.7081 292.2042 299.9352 404.8874 461.5349 527.8417 543.2942 606.1170 705.1647 735.0191 765.8516 858.2826 887.8072 895.9908 992.2619 1047.0934 1085.5671 1096.6145 1217.0249 1235.8843 1327.6660 1376.7411 1399.7689 1407.1952 1446.0197 1464.5735 1558.8394 1594.0201 1641.7608 2985.6090 3063.5752 3101.1737 3148.6798 3190.5503 3511.7074 7.0629 1.1037 3.1875 5.3880 10.7484 4.3739 5.6683 3.0955 4.6245 3.0228 5.4134 8.5240 1.7001 4.9643 2.5240 1.3828 6.2814 1.3442 1.6831 1.5140 2.0384 3.5002 1.9531 2.0459 1.8922 2.5323 1.4880 1.9377 1.0443 1.1112 6.9035 4.0517 6.6200 1.0365 1.0963 1.1007 1.0926 1.0952 1.0777 0.0381 0.0083 0.0592 0.1043 0.4744 0.2200 0.3004 0.2990 0.5804 0.4962 0.9414 1.8450 0.4981 1.5802 0.8722 0.6002 2.9171 0.6358 0.9763 0.9780 1.4153 2.4800 1.7044 1.8412 1.9651 2.8279 1.7177 2.2607 1.2866 1.4044 9.8838 6.0656 10.5131 5.4433 6.0624 6.2369 6.3819 6.5688 7.8307 5.0907 2.8787 7.4267 0.6040 2.0927 5.3694 0.0293 5.8875 6.8583 24.9058 7.2516 24.1151 26.5351 0.3455 86.2911 9.2493 47.0114 9.2901 9.7874 9.4339 2.8668 18.9917 7.6604 35.5009 2.0731 0.8895 28.8890 2.7669 12.9893 9.4949 22.2136 250.9966 224.5765 14.8139 11.6532 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