Gaussian 09 GINC-KIMIK2159 CBGUSER 000154848 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.8597 0 1 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15154.inp" -scrdir="/scratch/" chk=000154848.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 16 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 6 6 7 7 8 9 9 8 9 6 10 6 14 10 7 11 8 9 10 12 13 1.8323 1.9364 1.4306 1.3647 1.4186 0.9722 1.219 1.484 1.0953 1.332 1.4899 1.4698 1.0928 1.0931 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 6 6 3 3 3 4 4 7 6 6 8 1 1 7 2 2 2 7 7 12 3 3 5 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 14 4 7 11 7 11 11 8 9 9 7 10 10 7 12 13 12 13 13 5 8 8 109.6494 107.1574 111.6105 103.9775 109.1634 110.2452 109.8734 111.8618 110.68 120.5404 128.7741 130.4841 122.5472 106.9686 108.0897 107.8895 106.7391 112.5578 112.7 108.5941 125.2249 108.7221 126.0528 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 10 10 10 6 6 14 14 14 3 3 4 4 11 11 6 6 9 9 6 6 6 8 8 8 1 1 7 7 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 7 11 5 8 3 7 11 8 9 8 9 8 9 1 10 1 10 2 12 13 2 12 13 3 5 3 5 118.4317 -0.395 -119.9161 -179.6364 0.5032 87.8692 -157.1056 -33.3715 0.1345 -179.0847 -119.6228 61.1579 117.8034 -61.4158 -179.7233 0.1559 -0.5859 179.2934 87.3056 -31.7473 -154.9795 -91.7575 149.1896 25.9575 179.4809 -0.3781 -0.4102 179.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2211 NPrTT= 10923 LenC2= 2169 LenP2D= 8049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.01157 0.01269 0.01399 0.01739 0.02222 0.04768 0.05399 0.06973 0.07544 0.08095 0.09394 0.13847 0.15932 0.16012 0.16060 0.17034 0.22105 0.22665 0.22955 0.24435 0.24928 0.24988 0.25247 0.30842 0.33042 0.34301 0.34469 0.34539 0.35106 0.38216 0.43780 0.47665 0.53157 0.58795 0.97783 RFO step: Lambda=-3.08501948D-07. 1 2 3 0.00172388 0.00000213 0.00000000 0.00000878 0.00000852 0.00000852 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 D27 D28 3.60835 3.88787 2.83553 2.70117 2.70165 1.87246 2.33320 2.87723 2.09204 2.57547 2.79400 2.84128 2.07744 2.07494 1.90121 1.92740 1.94930 1.83636 1.83671 1.89285 1.96562 1.97909 1.88941 2.12074 2.27188 2.23420 2.10765 1.94124 1.91871 1.81108 1.82709 1.95536 1.97980 1.95912 2.15164 1.85636 2.27512 2.03864 -0.01146 -2.10648 -3.13528 0.01813 1.19032 -3.07708 -0.87214 -0.00054 3.09431 -2.08855 1.00630 1.99754 -1.19080 3.13784 0.01192 0.04840 -3.07752 1.30105 -0.70303 -2.94335 -1.89865 2.38045 0.14013 3.13677 0.00813 -0.01919 3.13536 0.00010 -0.00005 -0.00006 0.00000 0.00020 0.00008 0.00006 0.00014 0.00000 0.00001 -0.00004 0.00014 0.00003 0.00002 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00011 -0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00038 -0.00103 -0.00047 -0.00036 0.00042 0.00020 0.00021 0.00037 0.00003 0.00007 0.00014 0.00078 0.00012 0.00006 0.00020 -0.00036 -0.00001 0.00026 0.00006 -0.00053 -0.00002 0.00029 -0.00036 0.00028 0.00006 0.00009 -0.00015 0.00006 0.00078 0.00025 0.00030 -0.00052 -0.00051 -0.00013 0.00002 -0.00019 0.00005 -0.00086 -0.00038 -0.00086 -0.00023 0.00040 -0.00059 -0.00059 -0.00064 0.00020 -0.00019 0.00034 -0.00005 0.00057 0.00018 -0.00031 0.00005 0.00012 0.00048 -0.00195 -0.00243 -0.00136 -0.00244 -0.00293 -0.00186 0.00004 0.00075 -0.00029 0.00041 0.00018 0.00001 -0.00006 0.00015 0.00032 0.00001 -0.00013 0.00016 -0.00007 -0.00008 -0.00014 -0.00018 0.00002 0.00003 0.00011 0.00027 -0.00006 -0.00016 0.00003 -0.00006 0.00002 0.00022 0.00006 -0.00012 0.00003 0.00005 -0.00012 0.00007 0.00016 -0.00010 0.00005 -0.00015 0.00002 0.00003 0.00009 -0.00009 -0.00001 -0.00070 -0.00049 -0.00068 0.00044 0.00029 -0.00025 -0.00052 -0.00027 0.00053 -0.00012 0.00071 0.00007 0.00057 -0.00007 -0.00029 -0.00037 0.00044 0.00036 -0.00074 -0.00063 -0.00056 -0.00154 -0.00143 -0.00136 -0.00002 -0.00019 0.00005 -0.00011 0.00055 -0.00102 -0.00053 -0.00021 0.00074 0.00022 0.00008 0.00054 -0.00004 -0.00001 0.00000 0.00060 0.00014 0.00009 0.00031 -0.00009 -0.00007 0.00011 0.00009 -0.00059 0.00000 0.00050 -0.00030 0.00015 0.00009 0.00014 -0.00027 0.00013 0.00094 0.00015 0.00035 -0.00066 -0.00049 -0.00011 0.00015 -0.00025 0.00009 -0.00156 -0.00088 -0.00154 0.00021 0.00070 -0.00085 -0.00111 -0.00091 0.00072 -0.00031 0.00105 0.00001 0.00114 0.00011 -0.00060 -0.00032 0.00055 0.00084 -0.00268 -0.00306 -0.00192 -0.00398 -0.00436 -0.00322 0.00002 0.00055 -0.00024 0.00030 3.60890 3.88685 2.83501 2.70096 2.70240 1.87268 2.33328 2.87777 2.09200 2.57546 2.79400 2.84188 2.07758 2.07503 1.90151 1.92731 1.94922 1.83647 1.83680 1.89225 1.96562 1.97959 1.88911 2.12090 2.27197 2.23433 2.10738 1.94136 1.91965 1.81123 1.82744 1.95470 1.97931 1.95901 2.15179 1.85611 2.27521 2.03708 -0.01234 -2.10802 -3.13507 0.01882 1.18948 -3.07819 -0.87305 0.00018 3.09400 -2.08750 1.00631 1.99868 -1.19070 3.13724 0.01160 0.04896 -3.07668 1.29837 -0.70609 -2.94527 -1.90263 2.37610 0.13692 3.13679 0.00869 -0.01943 3.13566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000049 0.007293 0.001724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.349947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 6 6 7 7 8 9 9 8 9 6 10 6 14 10 7 11 8 9 10 12 13 1.9095 2.0574 1.5005 1.4294 1.4297 0.9909 1.2347 1.5226 1.1071 1.3629 1.4785 1.5035 1.0993 1.098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 6 6 3 3 3 4 4 7 6 6 8 1 1 7 2 2 2 7 7 12 3 3 5 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 14 4 7 11 7 11 11 8 9 9 7 10 10 7 12 13 12 13 13 5 8 8 108.9313 110.432 111.6865 105.2157 105.2358 108.4521 112.6217 113.3935 108.2551 121.5097 130.1688 128.01 120.7594 111.2246 109.9337 103.7671 104.6844 112.0338 113.4342 112.2492 123.2796 106.3615 130.3546 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 14 14 14 3 3 4 4 11 11 6 6 9 9 6 6 6 8 8 8 1 1 7 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 6 6 6 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 4 7 11 5 8 3 7 11 8 9 8 9 8 9 1 10 1 10 2 12 13 2 12 13 3 5 3 116.8053 -0.6567 -120.6922 -179.6381 1.0385 68.2004 -176.3038 -49.97 -0.0307 177.2909 -119.665 57.6566 114.4504 -68.228 179.7848 0.6828 2.7734 -176.3287 74.545 -40.2809 -168.6417 -108.7844 136.3898 8.029 179.7239 0.4661 -1.0995 -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 0 267.8597 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.300632 0.000000 4.052300 4.657379 0.000000 5.011195 4.387872 2.356660 0.000000 3.221854 5.751414 2.295095 4.383036 0.000000 4.125067 3.591083 1.430581 1.418603 3.462186 0.000000 2.881129 2.785837 2.296628 2.381548 3.426569 1.484029 0.000000 1.832319 3.625082 2.304362 3.308144 2.399003 2.317940 1.332033 0.000000 3.462479 1.936397 3.718408 3.038748 4.856775 2.582444 1.489854 2.545509 0.000000 2.900912 4.693126 1.364663 3.289779 1.219049 2.285129 2.253272 1.469758 3.721342 0.000000 4.793228 3.321885 2.067634 2.066075 4.131007 1.095346 2.147724 3.057578 2.906673 3.017734 0.000000 4.444296 2.498812 4.072033 2.708773 5.544121 2.747894 2.159440 3.379775 1.092849 4.359740 3.012319 0.000000 3.113866 2.482660 4.436292 3.843957 5.168362 3.477451 2.161321 2.784226 1.093050 4.156560 3.943212 1.775067 0.000000 5.884590 4.860517 2.742834 0.972227 4.948195 1.942005 3.179367 4.120543 3.775929 3.911474 2.154736 3.337392 4.672966 0.000000 0.7787714 0.4893248 0.3338866 -9.98992 -9.97823 -9.96905 -1.07293 -1.00420 -0.97269 -0.84205 -0.80022 -0.75748 -0.69299 -0.65901 -0.57197 -0.55568 -0.53692 -0.49558 -0.45393 -0.42881 -0.42806 -0.40243 -0.40089 -0.38675 -0.35776 -0.34006 -0.33370 -0.29890 -0.28673 -0.27980 -0.27269 -0.26492 -0.25575 -0.24532 -0.12188 -0.04722 -0.04373 0.00068 0.01099 0.02345 0.03048 0.04281 0.05019 0.05523 0.06611 0.07477 0.10771 0.12718 0.13340 0.14082 0.16925 0.18372 0.19335 0.21708 0.23182 0.25036 0.25956 0.27387 0.29462 0.31542 0.32395 0.34917 0.35598 0.36654 0.38135 0.39782 0.42586 0.43449 0.43775 0.44520 0.46322 0.46595 0.46999 0.49120 0.51142 0.53564 0.57822 0.60112 0.69714 0.69941 0.73819 0.74964 0.77635 0.81157 0.81853 0.84460 0.89898 0.92158 0.95636 0.99295 1.02682 1.06829 1.09683 1.17273 1.20621 1.58600 1.67324 1.75310 6.51379 8.96175 22.27801 22.45367 22.49132 22.57966 22.71958 41.44503 41.49349 41.54235 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 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 -18.83009 -18.81439 -18.77696 -10.05035 -10.04861 -9.98992 -9.97823 -9.96905 -1.07293 -1.00420 -0.97269 -0.84205 -0.80022 -0.75748 -0.69299 -0.65901 -0.57197 -0.55568 -0.53692 -0.49558 -0.45393 -0.42881 -0.42806 -0.40243 -0.40089 -0.38675 -0.35776 -0.34006 -0.33370 -0.29890 -0.28673 -0.27980 -0.27269 -0.26492 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21373 0.82493 1.39848 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-109.8495 6.0227 -18.1086 -36.5724 17.1970 -22.7062 -23.6122 4.1557 3.1033 -1649.5849 -885.2754 -280.6359 -22.9022 90.0760 -71.2457 1.9385 83.5676 -20.3289 -442.2984 -280.0406 -232.5092 -10.1977 24.9540 -2.8327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.8597 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.763604 0.000000 4.169475 4.832670 0.000000 5.081744 4.264017 2.425041 0.000000 3.353453 6.146007 2.346154 4.482364 0.000000 4.218894 3.597570 1.500500 1.429652 3.568931 0.000000 2.951021 2.914266 2.401856 2.395838 3.565080 1.522565 0.000000 1.909457 3.934520 2.348327 3.319837 2.487797 2.340015 1.362879 0.000000 3.513034 2.057372 3.816119 3.024797 4.983035 2.618647 1.478520 2.577410 0.000000 2.973761 5.013817 1.429400 3.380194 1.234676 2.384614 2.366803 1.503540 3.819171 0.000000 4.894915 3.316625 2.085704 2.118268 4.197822 1.107062 2.209589 3.082806 3.024996 3.086943 0.000000 4.423632 2.552998 4.168794 2.683523 5.622252 2.814871 2.148045 3.366462 1.099334 4.427590 3.239707 0.000000 3.079241 2.565874 4.551743 3.953266 5.278321 3.551536 2.164003 2.798193 1.098011 4.237675 4.041104 1.824349 0.000000 5.955683 4.923628 2.696985 0.990865 4.905905 2.003690 3.274269 4.126181 3.934885 3.907449 2.352007 3.542539 4.909078 0.000000 0.7881753 0.4175153 0.2990040 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= 109 109 109 109 109 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2211 NPrTT= 10923 LenC2= 2165 LenP2D= 8001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -444.619215882403 -444.537733617439 0.081482264964 -444.738602137975 -0.200868520537 -444.753159600329 -0.014557462354 -444.811918046842 -0.058758446512 -444.815366523349 -0.003448476507 -444.815701719349 -0.000335196000 -444.815746247351 -0.000044528002 -444.815747917433 -0.000001670082 -444.815748072148 -0.000000154714 -444.815748080518 -0.000000008370 -444.815748081868 -0.000000001350 -444.815748082056 -0.000000000188 -444.815748082076 -0.000000000019 -444.815748082073 0.000000000003 -444.815748082 15 4.260394127243e+02 -1.993380603341e+03 6.417093383051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19629381. IVT= 56858 IEndB= 56858 NGot= 2818572288 MDV= 2799876866 LenX= 2799876866 LenY= 2799864325 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.62014708e+00 -6.78916484e-01 2.07633762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 8 8 6 6 6 6 6 1 1 1 1 -0.001671228 0.029309127 0.007159167 0.020220203 0.008117478 -0.027587044 -0.020867911 -0.034177415 -0.017326560 0.004209978 0.003775619 0.012095773 -0.035744352 0.004257792 -0.006652739 0.017461267 -0.004509994 0.000084064 0.047600304 0.005691088 0.015946836 -0.003917148 -0.011219492 -0.002753857 -0.015916337 -0.005986711 0.021903455 -0.011372920 0.025695424 0.005824587 0.000584932 -0.001208711 -0.010390703 0.000797124 -0.005316628 0.000125499 -0.001588098 0.004457656 0.001992880 0.000204186 -0.018885233 -0.000421357 0.047600304 0.015970121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.834121678558 -444.834148099612 -0.000026421055 -444.834142477959 0.000005621653 -444.834149186263 -0.000006708303 -444.834149393139 -0.000000206876 -444.834149416397 -0.000000023258 -444.834149419767 -0.000000003370 -444.834149420005 -0.000000000238 -444.834149420030 -0.000000000026 -444.834149420033 -0.000000000003 -444.834149420 10 4.252482390982e+02 -1.968237019667e+03 6.296811204687e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19628128. IVT= 56858 IEndB= 56858 NGot= 2818572288 MDV= 2799876866 LenX= 2799876866 LenY= 2799864325 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= 6105 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 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 -18.829660 -18.818413 -18.790825 -10.060872 -10.053383 -10.007040 -9.988100 -9.983041 -1.040433 -0.997708 -0.959520 -0.828285 -0.784205 -0.747365 -0.684160 -0.661601 -0.564409 -0.552598 -0.519805 -0.486171 -0.454648 -0.429606 -0.418308 -0.400087 -0.392782 -0.385472 -0.361326 -0.337968 -0.327474 -0.293549 -0.287603 -0.282216 -0.270589 -0.264317 -0.259989 -0.254886 -0.138389 -0.072491 -0.066798 -0.011153 0.009585 0.021089 0.029111 0.037666 0.043973 0.050240 0.054363 0.059121 0.098836 0.110168 0.124060 0.135197 0.145515 0.168912 0.180538 0.202691 0.220617 0.255479 0.260057 0.271077 0.275086 0.305578 0.312074 0.342765 0.350357 0.370901 0.377147 0.393800 0.419006 0.429779 0.439254 0.447989 0.448791 0.460973 0.467914 0.483606 0.488187 0.523068 0.567075 0.598565 0.681274 0.706466 0.726801 0.738596 0.779234 0.791903 0.813115 0.824536 0.885597 0.903626 0.951844 0.992806 1.010762 1.091018 1.102645 1.147384 1.205757 1.556881 1.664425 1.738248 6.141083 8.451407 22.263041 22.440312 22.475823 22.564663 22.684816 41.431931 41.483234 41.526055 29.115532 29.117635 29.116560 15.956638 15.960563 15.955062 15.957340 15.953652 2.387483 2.613407 2.781755 1.275391 0.872066 1.020091 1.668129 1.535492 1.833160 1.547819 1.527830 1.422278 1.319790 1.356700 1.529929 2.003009 1.664143 1.121066 2.221172 2.110675 1.086326 2.096487 1.358298 2.098748 0.866681 0.910162 1.163370 2.099682 1.637863 1.565710 1.653562 2.008074 1.174212 0.612617 1.252817 0.434321 0.897220 0.460724 0.931381 0.684302 1.811164 1.793481 1.750870 1.728101 1.577405 1.622099 1.324859 2.070849 1.480646 1.182467 1.266976 1.444132 1.718754 2.017171 1.735137 1.367732 1.709943 1.483491 1.439438 1.505115 2.288813 1.414231 1.334455 1.307765 1.124825 1.864327 2.486264 1.707727 1.758142 2.818340 2.385974 2.499752 2.271103 2.467156 2.521086 2.663158 2.423472 2.551459 2.896615 2.771989 2.859963 2.957104 2.970837 2.994008 2.800457 3.005635 2.701513 2.761317 2.857620 5.087093 5.042378 5.184726 3.010118 3.605873 57.400871 57.399015 57.388255 57.390260 57.382325 105.850436 105.850231 105.840631 4.252482390982D+02 PT578.800S Fri Sep 1 00:58:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O O C C C C C H H H H 0.109438 0.053205 -0.159487 -0.381420 -0.175221 -0.223906 0.609644 -0.479334 -0.900561 0.269935 0.253959 0.324138 0.320738 0.378872 0.00000 -10.00704 -9.98810 -9.98304 -1.04043 -0.99771 -0.95952 -0.82828 -0.78420 -0.74737 -0.68416 -0.66160 -0.56441 -0.55260 -0.51981 -0.48617 -0.45465 -0.42961 -0.41831 -0.40009 -0.39278 -0.38547 -0.36133 -0.33797 -0.32747 -0.29355 -0.28760 -0.28222 -0.27059 -0.26432 -0.25999 -0.25489 -0.13839 -0.07249 -0.06680 -0.01115 0.00959 0.02109 0.02911 0.03767 0.04397 0.05024 0.05436 0.05912 0.09884 0.11017 0.12406 0.13520 0.14552 0.16891 0.18054 0.20269 0.22062 0.25548 0.26006 0.27108 0.27509 0.30558 0.31207 0.34277 0.35036 0.37090 0.37715 0.39380 0.41901 0.42978 0.43925 0.44799 0.44879 0.46097 0.46791 0.48361 0.48819 0.52307 0.56708 0.59857 0.68127 0.70647 0.72680 0.73860 0.77923 0.79190 0.81311 0.82454 0.88560 0.90363 0.95184 0.99281 1.01076 1.09102 1.10264 1.14738 1.20576 1.55688 1.66442 1.73825 6.14108 8.45141 22.26304 22.44031 22.47582 22.56466 22.68482 41.43193 41.48323 41.52605 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 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 -18.82966 -18.81841 -18.79082 -10.06087 -10.05338 -10.00704 -9.98810 -9.98304 -1.04043 -0.99771 -0.95952 -0.82828 -0.78420 -0.74737 -0.68416 -0.66160 -0.56441 -0.55260 -0.51981 -0.48617 -0.45465 -0.42961 -0.41831 -0.40009 -0.39278 -0.38547 -0.36133 -0.33797 -0.32747 -0.29355 -0.28760 -0.28222 -0.27059 -0.26432 -0.25999 -0.25489 -0.13839 -0.07249 -0.06680 -0.01115 0.00959 0.02109 0.02911 0.03767 0.04397 0.05024 0.05436 0.05912 0.09884 0.11017 0.12406 0.13520 0.14552 0.16891 0.18054 0.20269 0.22062 0.25548 0.26006 0.27108 0.27509 0.30558 0.31207 0.34277 0.35036 0.37090 0.37715 0.39380 0.41901 0.42978 0.43925 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-0.25041 0.14760 -0.19690 -0.05412 -0.17536 -0.20982 0.12194 -0.02429 0.27146 -0.01725 0.06410 -0.01257 0.04789 -0.19037 -0.11520 -0.41921 -0.07328 -0.24822 1.55334 -0.87993 0.39090 -1.17344 0.19112 0.35797 -0.05025 -0.37108 -0.26943 -0.07274 0.54473 0.00285 0.19282 -0.07859 -0.17121 -0.08913 -0.05331 0.00522 0.02343 -0.00905 -0.03653 -0.02927 0.00639 0.00618 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21652 0.81058 1.39149 0.94052 1.32311 0.50455 0.17928 0.49018 0.02226 0.01211 0.01443 1.21661 0.77115 1.20630 1.36476 1.06927 0.43730 0.55395 0.31062 0.02265 0.02641 0.02138 1.13252 0.85913 0.96397 0.88815 1.02253 1.10286 1.25993 0.22001 0.31260 0.45272 1.13235 0.85946 0.94876 0.89972 1.30558 0.98864 1.15160 0.51076 0.21238 0.39551 1.13257 0.85907 0.98499 0.85198 1.07452 1.26077 1.02920 0.20700 0.41145 0.35778 1.17454 0.81404 0.76114 0.59167 0.73353 0.85864 0.89835 0.11416 0.07971 0.15413 1.17439 0.81397 0.76373 0.30514 0.91370 0.88146 0.78454 -0.20681 -0.20977 0.16122 1.17449 0.81390 0.73786 0.80778 0.92421 0.80260 0.81805 0.15473 -0.03282 0.26405 1.17438 0.81413 0.72093 0.90418 0.83422 0.99420 0.78730 0.11091 0.32979 0.15768 1.17462 0.81398 0.80442 0.21043 0.89640 0.79604 0.75757 0.05050 0.08762 0.14178 0.50877 0.23089 0.50291 0.16946 0.50566 0.18644 0.47867 0.13583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O O C C C C C H H H H 0.094960 -0.000403 -0.214431 -0.404745 -0.169328 -0.179921 0.618421 -0.464846 -0.827726 0.266660 0.260339 0.327625 0.307895 0.385499 0.00000 1.29881596e+00 -6.02784830e-01 3.29345070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3013 -1.5321 0.8371 3.7345 -91.1710 -65.8848 -75.5628 -1.8039 0.6740 3.7383 -13.6315 11.6547 1.9768 -1.8039 0.6740 3.7383 -71.2680 -102.6945 2.3206 -26.0634 -29.0985 14.7110 -25.4108 -22.3926 6.5064 4.9952 -1883.0787 -860.4385 -300.1061 13.9739 107.9400 -22.5574 -37.1589 104.5202 -56.6005 -482.7187 -313.4413 -230.7351 -20.2250 32.0354 4.1966 0 -444.8341494 6.051E-9 8.577E-5 -10.1346691,8.6649993,1.4696698,-1.3411597,0.50113,2.7793516 C01 [X(C5H4Br2O3)] 1.298816 -0.6027848 0.3293451 @ -0.000029703 0.000094673 0.000026845 -0.000000899 0.000000147 0.000065994 0.000113837 0.000027873 -0.000004474 0.000060992 -0.000027373 0.000192285 -0.000054344 0.000008593 -0.000026461 -0.000151707 0.000020644 -0.000267488 0.000125397 0.000150330 0.000137138 0.000124287 -0.000101753 -0.000004429 0.000015617 0.000009675 -0.000141092 -0.000140020 -0.000079865 0.000015108 -0.000013885 -0.000025409 -0.000001514 -0.000016740 -0.000027254 0.000022749 -0.000027130 0.000028196 0.000008693 -0.000005702 -0.000078479 -0.000023355 267.8597 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000154848 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.8597 0 1 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4500.inp" -scrdir="/scratch/" chk=000154848-Freq.chk nprocshared=8 mem=21GB #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 000154848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 16 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000255 0.000095 0.003886 0.001381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.596115e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.4734884924 110 246 110 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.8597 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.763604 0.000000 4.169475 4.832670 0.000000 5.081745 4.264017 2.425041 0.000000 3.353452 6.146007 2.346155 4.482364 0.000000 4.218895 3.597569 1.500500 1.429653 3.568931 0.000000 2.951021 2.914266 2.401856 2.395838 3.565080 1.522565 0.000000 1.909457 3.934520 2.348327 3.319837 2.487797 2.340016 1.362880 0.000000 3.513034 2.057372 3.816120 3.024797 4.983035 2.618648 1.478521 2.577410 0.000000 2.973761 5.013817 1.429400 3.380194 1.234676 2.384614 2.366802 1.503539 3.819171 0.000000 4.894916 3.316625 2.085703 2.118268 4.197822 1.107062 2.209589 3.082806 3.024997 3.086943 0.000000 4.423633 2.552998 4.168794 2.683523 5.622253 2.814871 2.148045 3.366462 1.099334 4.427590 3.239707 0.000000 3.079242 2.565874 4.551743 3.953266 5.278321 3.551536 2.164004 2.798194 1.098010 4.237675 4.041104 1.824350 0.000000 5.955684 4.923628 2.696984 0.990865 4.905905 2.003690 3.274269 4.126181 3.934885 3.907449 2.352007 3.542539 4.909078 0.000000 C5H4Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.8597 AuxInfo=1/0/N:9,7,8,6,10,2,1,4,5,3/CRV:2.3,3.3,5.3,9.1/rA:14BrBrOOO1CC3C3CC3HHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s3s5s8;s6;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.7881751 0.4175153 0.2990040 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= 2211 NPrTT= 10923 LenC2= 2165 LenP2D= 8001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -444.647920516931 -444.531768636052 0.116151880879 -444.745409510879 -0.213640874827 -444.758930607212 -0.013521096333 -444.829654396757 -0.070723789544 -444.833506120889 -0.003851724133 -444.834066071046 -0.000559950157 -444.834154109762 -0.000088038716 -444.834159532164 -0.000005422402 -444.834160232415 -0.000000700251 -444.834160293183 -0.000000060768 -444.834160299149 -0.000000005966 -444.834160300081 -0.000000000932 -444.834160300150 -0.000000000069 -444.834160300152 -0.000000000002 -444.834160300 15 4.252482731078e+02 -1.968237185082e+03 6.296812631811e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627864. IVT= 56594 IEndB= 56594 NGot= 2818572288 MDV= 2799877130 LenX= 2799877130 LenY= 2799864589 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572034 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19614879. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.92D-15 2.22D-09 XBig12= 3.82D+02 1.17D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.92D-15 2.22D-09 XBig12= 1.65D+02 2.00D+00. 42 vectors produced by pass 2 Test12= 5.92D-15 2.22D-09 XBig12= 1.12D+00 1.97D-01. 42 vectors produced by pass 3 Test12= 5.92D-15 2.22D-09 XBig12= 1.09D-03 4.11D-03. 39 vectors produced by pass 4 Test12= 5.92D-15 2.22D-09 XBig12= 4.68D-07 6.63D-05. 7 vectors produced by pass 5 Test12= 5.92D-15 2.22D-09 XBig12= 6.20D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 5.92D-15 2.22D-09 XBig12= 1.32D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 217 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.711 -9.755 94.809 -0.856 0.316 58.942 284.741 -33.498 156.260 -10.201 3.169 102.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT277.300S Fri Sep 1 00:59:49 2017 -18.82966 -18.81840 -18.79082 -10.06087 -10.05338 -10.00704 -9.98810 -9.98305 -1.04043 -0.99770 -0.95952 -0.82828 -0.78420 -0.74736 -0.68416 -0.66160 -0.56441 -0.55260 -0.51980 -0.48617 -0.45465 -0.42961 -0.41831 -0.40009 -0.39278 -0.38547 -0.36132 -0.33796 -0.32747 -0.29354 -0.28760 -0.28221 -0.27059 -0.26431 -0.25999 -0.25488 -0.13838 -0.07249 -0.06680 -0.01115 0.00959 0.02106 0.02912 0.03763 0.04396 0.05024 0.05436 0.05912 0.09884 0.11018 0.12407 0.13520 0.14552 0.16892 0.18053 0.20270 0.22065 0.25548 0.26004 0.27112 0.27511 0.30555 0.31208 0.34280 0.35038 0.37090 0.37711 0.39383 0.41898 0.42979 0.43927 0.44799 0.44882 0.46096 0.46792 0.48358 0.48811 0.52305 0.56706 0.59857 0.68129 0.70650 0.72681 0.73860 0.77927 0.79190 0.81311 0.82453 0.88561 0.90364 0.95184 0.99282 1.01079 1.09103 1.10266 1.14738 1.20576 1.55687 1.66443 1.73823 6.14107 8.45134 22.26303 22.44031 22.47582 22.56466 22.68481 41.43195 41.48324 41.52606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O O C C C C C H H H H 0.094927 -0.000366 -0.214415 -0.404775 -0.169344 -0.179851 0.618218 -0.464724 -0.827686 0.266685 0.260328 0.327630 0.307880 0.385494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O O O C C C C C 0.094927 -0.000366 -0.214415 -0.019282 -0.169344 0.080477 0.618218 -0.464724 -0.192176 0.266685 0.00000 -1.28777073e+00 1.55316133e-01 6.90497923e-01 1.35711225e+02 -9.75481959e+00 9.48090193e+01 -8.56248831e-01 3.15585001e-01 5.89424207e+01 -7.9082 -0.0005 -0.0003 -0.0002 2.7802 5.4606 32.9438 62.9741 96.4957 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 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 32.8992 62.9672 96.4950 131.0713 150.9138 215.8002 237.5369 309.8443 339.7913 384.2445 434.7114 519.8885 561.6555 583.5734 634.7959 700.6487 733.2102 853.9972 860.3331 916.2394 942.6428 1034.9211 1088.0999 1114.3945 1172.8493 1211.5241 1252.8415 1296.8627 1390.5697 1441.3239 1638.2165 1713.0352 3019.9780 3072.2435 3163.0806 3571.6848 14.2034 11.1121 8.7662 11.4701 8.1057 3.9897 7.4834 4.1646 1.4514 6.4073 6.1280 8.7308 4.8189 6.9296 7.1585 10.6565 6.6659 11.6596 2.0483 6.9760 2.3247 4.7799 5.5870 1.4342 1.0867 1.2029 1.6966 1.6145 1.8491 1.1317 10.1837 13.0528 1.0849 1.0565 1.1112 1.0663 0.0091 0.0260 0.0481 0.1161 0.1088 0.1095 0.2488 0.2356 0.0987 0.5574 0.6823 1.3903 0.8956 1.3904 1.6996 3.0822 2.1114 5.0101 0.8933 3.4505 1.2171 3.0164 3.8973 1.0494 0.8807 1.0403 1.5690 1.5998 2.1067 1.3852 16.1027 22.5676 5.8296 5.8752 6.5506 8.0148 1.2335 3.5474 2.6214 1.4939 0.2729 4.5183 0.5195 13.4525 102.0686 8.5152 64.0437 7.0663 20.3997 50.2121 12.6964 21.0598 4.7401 192.7263 28.7883 84.6232 7.0151 149.6755 57.0486 16.5896 51.2609 22.0810 3.6019 6.7361 27.8785 13.0777 36.1130 347.1668 19.8829 2.8698 1.7270 32.7156 35 35 8 8 8 6 6 6 6 6 1 1 1 1 0.23 -0.01 0.05 -0.19 0.18 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