Gaussian 09 GINC-KIMIK2032 CBGUSER 000292404 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 214.94810959999995 0 1 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25732.inp" -scrdir="/scratch/" chk=000292404.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 000292404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 19 19 16 14 12 12 12 12 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 0 0 0 0 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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 8 10 10 10 9 7 9 13 8 11 12 14 15 10 1.9598 1.3411 1.3395 1.334 1.2105 1.4819 1.3812 1.0197 1.5274 1.119 1.1135 1.1016 1.1067 1.5622 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 7 7 9 6 6 6 8 8 11 1 1 1 7 7 14 5 5 6 2 2 2 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 3 4 9 4 9 9 119.6201 117.3317 122.8336 109.308 109.8747 108.6097 110.1121 111.3936 107.5094 107.4923 108.6812 107.0065 112.8796 112.1195 108.4451 124.7875 120.1675 115.0263 104.5932 104.9468 114.3621 105.0347 114.8265 112.094 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 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 11 12 8 11 12 5 10 5 10 1 14 15 1 14 15 1 14 15 2 3 4 2 3 4 -85.3059 35.63 152.9714 89.524 -149.5401 -32.1987 -3.2622 178.3184 -177.7952 3.7854 -31.6539 -151.4888 85.6764 -152.4452 87.7199 -35.115 88.3738 -31.4611 -154.296 -119.14 119.9138 0.1605 59.3586 -61.5876 178.6591 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 73 100 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= 2415 NPrTT= 12300 LenC2= 2314 LenP2D= 8359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 2.86D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00131 0.00428 0.01037 0.01993 0.03466 0.04080 0.05469 0.05640 0.05701 0.09561 0.10221 0.11034 0.12850 0.15290 0.15567 0.16010 0.16823 0.21971 0.22023 0.24173 0.24883 0.25066 0.25556 0.28140 0.29253 0.31843 0.32211 0.32950 0.33569 0.33916 0.34884 0.40606 0.44247 0.45409 0.47401 0.51145 0.57028 0.96375 RFO step: Lambda=-6.22133175D-08. 1 2 3 0.00302842 0.00000430 0.00000000 0.00000351 0.00000031 0.00000031 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 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 3.84524 2.65039 2.69803 2.65247 2.37872 2.77667 2.59354 1.93604 2.89194 2.09122 2.08829 2.07872 2.07799 2.94081 2.11893 2.06870 2.09507 1.97130 1.86581 1.91401 1.89858 1.92271 1.88884 1.93543 1.83149 1.83670 1.94573 1.96649 1.94030 2.20710 2.09241 1.98368 1.86449 1.88036 1.94449 1.86361 1.96564 1.94048 -2.01027 0.07728 2.12119 1.09818 -3.09746 -1.05355 -0.01172 3.13076 -3.11967 0.02280 -1.12685 3.12246 0.92676 3.08777 1.05389 -1.14180 1.02005 -1.01383 3.07366 -1.04132 -3.13603 1.05640 2.09945 0.00474 -2.08601 -0.00002 -0.00001 0.00003 -0.00011 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00007 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00008 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00012 -0.00001 0.00003 -0.00009 -0.00001 -0.00003 -0.00003 0.00011 -0.00005 -0.00002 -0.00003 0.00003 -0.00013 -0.00009 0.00008 -0.00002 0.00007 0.00007 -0.00018 0.00001 -0.00004 0.00010 -0.00014 0.00012 -0.00014 0.00011 0.00002 0.00003 -0.00004 -0.00012 0.00016 0.00010 -0.00006 -0.00006 -0.00005 0.00013 -0.00006 0.00339 0.00348 0.00354 0.00240 0.00249 0.00254 -0.00034 0.00001 0.00066 0.00102 -0.00032 -0.00045 -0.00059 -0.00045 -0.00058 -0.00071 -0.00054 -0.00067 -0.00081 0.00049 0.00032 0.00034 0.00017 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00011 0.00007 -0.00003 0.00002 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00003 -0.00009 -0.00003 0.00006 -0.00003 0.00009 -0.00003 0.00005 -0.00010 -0.00004 0.00002 0.00004 0.00008 0.00015 -0.00013 -0.00005 -0.00007 -0.00004 -0.00007 0.00011 -0.00015 0.00008 -0.00004 -0.00007 -0.00006 0.00023 0.00166 0.00157 0.00161 0.00157 0.00148 0.00151 -0.00007 -0.00028 0.00002 -0.00019 -0.00007 -0.00011 0.00012 -0.00002 -0.00007 0.00016 0.00004 -0.00001 0.00022 0.00011 0.00037 0.00033 0.00031 0.00057 0.00054 -0.00008 -0.00008 0.00002 -0.00008 -0.00002 -0.00004 0.00000 -0.00004 0.00018 -0.00006 -0.00002 -0.00002 0.00001 -0.00022 -0.00012 0.00013 -0.00005 0.00016 0.00004 -0.00013 -0.00009 -0.00008 0.00011 -0.00010 0.00021 0.00001 -0.00002 -0.00003 -0.00004 -0.00008 -0.00020 0.00028 -0.00005 0.00001 -0.00010 -0.00012 0.00007 0.00017 0.00505 0.00506 0.00514 0.00397 0.00397 0.00406 -0.00041 -0.00027 0.00069 0.00082 -0.00039 -0.00056 -0.00047 -0.00047 -0.00064 -0.00055 -0.00050 -0.00068 -0.00059 0.00060 0.00068 0.00067 0.00047 0.00055 0.00054 3.84516 2.65031 2.69805 2.65239 2.37870 2.77663 2.59353 1.93600 2.89212 2.09116 2.08827 2.07870 2.07799 2.94059 2.11881 2.06884 2.09503 1.97146 1.86585 1.91388 1.89849 1.92263 1.88895 1.93533 1.83170 1.83671 1.94571 1.96646 1.94026 2.20702 2.09221 1.98395 1.86444 1.88037 1.94439 1.86349 1.96571 1.94065 -2.00522 0.08233 2.12633 1.10215 -3.09348 -1.04949 -0.01213 3.13049 -3.11899 0.02363 -1.12724 3.12189 0.92630 3.08730 1.05324 -1.14235 1.01954 -1.01451 3.07308 -1.04072 -3.13534 1.05707 2.09992 0.00530 -2.08547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000025 0.007897 0.003029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.328409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 6 7 7 7 8 8 9 8 10 10 10 9 7 9 13 8 11 12 14 15 10 2.0348 1.4025 1.4277 1.4036 1.2588 1.4693 1.3724 1.0245 1.5303 1.1066 1.1051 1.1 1.0996 1.5562 -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 = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 9 6 6 6 8 8 11 1 1 1 7 7 14 5 5 6 2 2 2 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 3 4 9 4 9 9 121.4059 118.528 120.0389 112.9471 106.903 109.6648 108.7808 110.1632 108.2223 110.8921 104.9368 105.2352 111.482 112.6717 111.171 126.4576 119.8862 113.6562 106.8272 107.7368 111.411 106.7771 112.6226 111.1813 -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 = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 8 11 12 8 11 12 5 10 5 10 1 14 15 1 14 15 1 14 15 2 3 4 2 3 -115.1801 4.4277 121.5351 62.921 -177.4713 -60.3638 -0.6714 179.3794 -178.7442 1.3066 -64.5639 178.9036 53.0997 176.9159 60.3833 -65.4205 58.4445 -58.0881 176.108 -59.6633 -179.6811 60.5274 120.2896 0.2718 -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 0 214.94810959999995 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.106652 0.000000 3.909171 2.120886 0.000000 5.319425 2.121566 2.121545 0.000000 4.137798 3.354354 3.363216 2.678962 0.000000 2.791603 2.964570 2.989076 3.633238 2.298060 0.000000 2.823736 4.380252 4.382911 4.879662 2.820413 1.481892 0.000000 1.959833 5.343533 4.735847 5.472042 3.401350 2.454753 1.527415 0.000000 3.532873 2.442824 2.447834 2.405741 1.210533 1.381230 2.475295 3.219183 0.000000 4.296071 1.341118 1.339520 1.334005 2.409643 2.484700 3.873823 4.552465 1.562167 0.000000 3.786442 4.667427 4.924261 4.948309 2.543073 2.139091 1.119018 2.181891 2.640470 4.159365 0.000000 3.289777 4.821221 5.040816 5.691573 3.823138 2.118719 1.113479 2.193993 3.341046 4.577491 1.800496 0.000000 2.766677 2.848250 2.843384 3.958586 3.211557 1.019675 2.150188 2.984009 2.115374 2.655413 3.000441 2.373019 0.000000 2.537254 6.332519 5.773620 6.565741 4.417182 3.385595 2.203417 1.101644 4.275539 5.618963 2.743620 2.426605 3.792383 0.000000 2.516866 5.605990 4.870930 5.312165 3.080687 2.952272 2.197935 1.106741 3.257685 4.627242 2.411789 3.092834 3.674365 1.791652 0.000000 1.6640097 0.5052789 0.4446503 -10.16234 -10.04644 -9.98019 -9.97056 -1.25697 -1.15105 -1.14843 -1.02051 -0.89127 -0.78404 -0.71661 -0.67411 -0.61126 -0.57533 -0.56688 -0.55019 -0.54411 -0.47516 -0.44418 -0.43824 -0.41879 -0.41521 -0.41023 -0.39570 -0.37963 -0.37592 -0.36971 -0.36274 -0.35565 -0.34916 -0.27475 -0.26256 -0.25232 -0.24375 -0.07380 -0.06021 0.01122 0.03041 0.04057 0.04471 0.07252 0.09484 0.09665 0.10057 0.11994 0.13160 0.14031 0.16118 0.17288 0.19975 0.21817 0.23509 0.25446 0.26430 0.26664 0.27573 0.28689 0.31977 0.33514 0.36790 0.37140 0.40450 0.41560 0.44131 0.45302 0.45531 0.49059 0.52858 0.55699 0.59940 0.64250 0.71810 0.73041 0.73518 0.76672 0.80459 0.84088 0.84908 0.86770 0.89325 0.93402 0.95746 0.99228 1.00140 1.02228 1.04080 1.09480 1.12131 1.13351 1.16198 1.19040 1.39763 1.65651 1.79238 1.87378 2.15860 6.63092 22.23833 22.43248 22.45733 22.57326 31.43803 41.51554 52.90335 52.93620 53.04276 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 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 -24.31838 -24.31831 -24.31154 -18.78042 -14.06561 -10.16234 -10.04644 -9.98019 -9.97056 -1.25697 -1.15105 -1.14843 -1.02051 -0.89127 -0.78404 -0.71661 -0.67411 -0.61126 -0.57533 -0.56688 -0.55019 -0.54411 -0.47516 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21314 0.76791 1.35740 0.99305 1.31407 0.53337 0.21283 0.52003 0.02592 0.02263 0.02321 1.13096 0.86128 1.02881 0.89562 1.36891 1.37986 1.19732 0.46677 0.46991 0.33696 1.13096 0.86128 1.02883 0.89668 1.41765 1.19431 1.33409 0.49222 0.33718 0.43689 1.13096 0.86126 1.03198 0.88828 1.21713 1.37244 1.35629 0.35463 0.44712 0.45089 1.13246 0.85920 0.97600 0.83830 1.28858 1.06779 1.04961 0.41091 0.20996 0.33969 1.15917 0.83118 0.82561 0.70202 0.96848 1.00572 1.13253 0.13911 0.20671 0.41100 1.17432 0.81430 0.73323 0.61285 0.79504 0.92421 0.91067 0.05358 0.21356 0.10351 1.17440 0.81419 0.72686 0.79017 0.95020 0.76929 0.89783 0.25455 0.13153 0.16464 1.17441 0.81428 0.79527 0.20991 0.86854 0.86963 0.80128 0.11337 0.06696 0.12463 1.17466 0.81380 0.83212 0.24329 0.87116 0.78631 0.71767 0.11714 0.08795 0.07711 0.50024 0.22370 0.50906 0.24411 0.48718 0.15574 0.50923 0.19815 0.50591 0.18317 4.0860 0.1450 2.6033 4.8471 -65.0161 -69.2034 -66.5220 6.0639 3.8709 -0.5563 1.8977 -2.2896 0.3918 6.0639 3.8709 -0.5563 -58.9874 21.7316 36.0110 -20.9962 30.4143 21.7549 -25.6417 11.9638 15.4775 -5.8738 -1591.6663 -448.8110 -326.8425 84.6623 132.9363 26.7696 -48.5981 120.8875 -61.8758 -349.6478 -332.9648 -122.5944 -27.7424 32.6086 11.0465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.94810959999995 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.579739 0.000000 4.946179 2.272635 0.000000 6.052763 2.266429 2.272774 0.000000 5.439660 2.953270 3.643026 2.955962 0.000000 3.352242 3.435067 2.656792 3.427525 2.349728 0.000000 2.950144 4.730120 4.114293 4.716055 2.896234 1.469348 0.000000 2.034811 5.878978 4.857972 5.349390 3.950200 2.500865 1.530346 0.000000 4.629598 2.445898 2.483854 2.443446 1.258763 1.372440 2.478761 3.535207 0.000000 5.419399 1.402527 1.427737 1.403625 2.440987 2.453435 3.848539 4.765889 1.556207 0.000000 3.938673 4.791325 4.655362 4.814244 2.403459 2.080659 1.106626 2.158016 2.510278 4.050459 0.000000 3.095025 5.150172 4.557794 5.512788 3.661227 2.114948 1.105074 2.174629 3.203946 4.458485 1.791821 0.000000 3.022392 3.589114 2.187896 3.566730 3.246721 1.024508 2.155571 2.858466 2.083492 2.566979 3.005956 2.529438 0.000000 2.550360 6.812067 5.921867 6.361954 4.654973 3.453740 2.187448 1.100009 4.435632 5.770133 2.515366 2.521166 3.869773 0.000000 2.554523 5.850535 4.818751 4.915723 3.820291 2.756402 2.201910 1.099623 3.490067 4.619949 2.565371 3.107830 3.148499 1.814632 0.000000 1.8411267 0.3495831 0.3174817 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= 110 110 110 110 110 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 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= 2415 NPrTT= 12300 LenC2= 2299 LenP2D= 8232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.47D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 109 109 109 109 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -597.451604397045 -597.268405845790 0.183198551255 -597.597407554420 -0.329001708630 -597.603575466497 -0.006167912077 -597.664483991077 -0.060908524581 -597.671147345690 -0.006663354613 -597.671740238999 -0.000592893308 -597.671769048597 -0.000028809598 -597.671770411768 -0.000001363171 -597.671770511637 -0.000000099869 -597.671770514316 -0.000000002679 -597.671770514915 -0.000000000598 -597.671770514946 -0.000000000032 -597.671770514955 -0.000000000008 -597.671770514947 0.000000000008 -597.671770515 15 5.870962758584e+02 -2.522226499238e+03 7.790564890880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20317087. IVT= 56875 IEndB= 56875 NGot= 939524096 MDV= 920144786 LenX= 920144786 LenY= 920132024 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.60756425e+00 5.70634689e-02 1.02422906e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 9 9 9 8 7 6 6 6 6 1 1 1 1 1 0.013399450 -0.022564885 -0.019445274 -0.010722373 -0.014565055 0.071955158 0.027692324 -0.056858241 -0.039122090 -0.041090694 0.042898194 -0.030670092 -0.001694831 0.065816697 -0.027281585 -0.008575692 0.014701911 0.014075257 -0.007124132 0.001882316 0.013140432 0.008385235 0.019564351 -0.005764555 0.005701750 -0.058463095 0.028753523 0.024248719 0.024232824 -0.000652184 -0.000433770 -0.009547498 -0.002162226 -0.003966309 -0.000363290 -0.005448619 -0.004167119 -0.000723978 -0.000255683 -0.000511013 -0.001812171 0.000677049 -0.001141544 -0.004198080 0.002200887 0.071955158 0.025162292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.706617174778 -597.706736545332 -0.000119370554 -597.706736949067 -0.000000403734 -597.706737098460 -0.000000149393 -597.706737349537 -0.000000251077 -597.706737406865 -0.000000057328 -597.706737407418 -0.000000000553 -597.706737407478 -0.000000000060 -597.706737407490 -0.000000000012 -597.706737407 9 5.863226419568e+02 -2.478742836418e+03 7.577165955066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20314841. IVT= 56875 IEndB= 56875 NGot= 939524096 MDV= 920144786 LenX= 920144786 LenY= 920132024 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= 6216 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 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 -24.329757 -24.325310 -24.325103 -18.783774 -14.076245 -10.174042 -10.055719 -9.983946 -9.982443 -1.213044 -1.136161 -1.135701 -0.998618 -0.897366 -0.782216 -0.726832 -0.682705 -0.614354 -0.579161 -0.564110 -0.538794 -0.536049 -0.483232 -0.443530 -0.432757 -0.412887 -0.408907 -0.406456 -0.401830 -0.389707 -0.385789 -0.369575 -0.366652 -0.365023 -0.348209 -0.272500 -0.266541 -0.262332 -0.254536 -0.088569 -0.080152 0.000011 0.016703 0.025419 0.030571 0.037987 0.063408 0.072715 0.090612 0.097453 0.103212 0.137001 0.144166 0.159568 0.170632 0.204705 0.219806 0.240910 0.255519 0.267564 0.274874 0.283923 0.305136 0.326252 0.361054 0.366856 0.405441 0.410232 0.423787 0.447135 0.462176 0.465306 0.501684 0.558370 0.594347 0.618734 0.713661 0.727032 0.736081 0.752915 0.807810 0.822846 0.841824 0.865401 0.899108 0.905881 0.937019 0.954036 1.011275 1.051702 1.055656 1.081375 1.088440 1.144005 1.185889 1.203995 1.331153 1.632392 1.765194 1.818888 2.107181 6.098317 22.205480 22.417553 22.451177 22.566630 31.418283 41.501658 52.879926 52.895921 53.016994 37.166978 37.166792 37.166836 29.117398 22.045730 15.965070 15.957221 15.958514 15.958131 3.293559 3.870829 3.870841 2.511313 2.105443 0.984957 1.486866 2.098768 1.916328 1.615175 1.917520 2.738344 2.703212 1.363077 1.349845 1.503123 2.898954 2.968303 2.101261 2.101426 2.111019 3.128920 2.877751 2.610026 3.472946 1.058132 1.021409 0.927206 1.634565 2.417532 2.438093 1.320922 2.795013 1.768607 1.020355 2.265990 1.195444 1.472175 3.253217 1.313752 1.137425 1.541394 1.232952 1.482577 1.471719 1.881111 1.377231 1.355735 1.592800 1.362363 1.437595 1.652622 1.940681 2.033937 2.264096 1.600362 2.276840 1.561478 1.501602 1.808532 1.055764 1.755972 3.250128 2.065996 2.197984 2.429894 2.392142 2.782984 2.914356 3.139752 2.939242 3.011812 2.916762 3.151231 3.004600 3.027292 3.122628 3.287294 3.186786 2.789312 2.965017 3.145448 2.828141 2.874741 3.209188 3.216838 3.155900 3.498372 5.123998 6.298727 6.336893 6.451086 2.987673 57.407502 57.381352 57.404040 57.379785 80.073761 105.845505 135.442459 135.439094 135.434405 5.863226419568D+02 PT973.100S 2018-04-10T02:16:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F F F O N C C C C H H H H H 0.016452 -0.136421 -0.130101 -0.110976 -0.172506 -0.381531 -0.335273 -0.673642 0.161707 0.278778 0.276057 0.246824 0.357088 0.292626 0.310917 0.00000 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-0.24359 -0.00767 -0.54608 -0.30856 -0.23214 0.30589 -0.98832 -0.16743 -0.80338 0.30190 -0.05137 0.06774 -0.14465 0.17470 0.13523 0.25948 -0.36686 0.56033 -0.27901 -0.88214 -0.27136 -0.44261 -0.30598 -0.20420 0.13790 0.41227 -0.43610 0.06233 0.90410 0.41963 -0.14324 -0.60082 -1.77206 0.64183 0.03757 -0.19670 2.11835 -0.01918 -0.55946 0.10515 -0.18377 -0.06695 -0.10991 -0.07830 -0.01955 -0.14703 -0.02528 0.01083 -0.12358 0.09542 -0.00886 -0.00539 -0.00856 -0.00980 -0.00179 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00014 0.00000 -0.00044 -0.00022 0.00006 -0.00005 0.00006 0.00197 0.01211 0.05990 -0.01418 0.05306 0.10337 -0.05330 -0.05661 0.00024 -0.02823 -0.11291 0.02220 -0.09558 -0.03249 -0.00757 -0.13703 0.04197 -0.11524 -0.01237 0.02847 0.03965 0.00799 -0.10522 0.02242 0.05759 -0.05754 -0.01076 0.00268 -0.02110 0.01202 0.01235 -0.03381 0.01607 0.00817 0.02820 0.00634 0.09165 0.02388 0.00377 0.03910 -0.03748 0.11262 -0.07281 -0.08133 0.04326 -0.04849 0.08718 -0.05960 0.02219 -0.00933 0.02357 -0.00922 -0.03385 0.04635 0.00361 -0.06047 -0.01363 -0.01647 -0.05628 -0.00301 -0.12413 0.01304 -0.06488 -0.02987 -0.06249 -0.06087 -0.10088 0.09468 0.15401 -0.04583 0.06873 0.11485 -0.20745 -0.29053 0.07297 0.11842 0.43696 0.86629 0.56213 -0.05531 0.69212 -0.40946 0.22703 -0.02150 -0.30214 -0.00955 -0.00576 0.02271 0.02775 0.10436 0.00739 -0.00590 0.02424 -0.00579 -0.00118 -0.00107 -0.00018 0.00123 -0.00182 -0.00012 -0.00013 -0.00012 -0.00008 -0.00003 0.00107 0.00035 0.00382 -0.00011 0.00004 -0.00098 -0.00050 0.00202 -0.00206 -0.01364 -0.00594 -0.00426 0.03045 0.00079 -0.02741 -0.00102 -0.00837 -0.02641 0.01410 -0.04817 -0.01731 -0.00068 -0.06672 0.02022 -0.06912 -0.00892 0.01913 0.03278 0.00524 -0.11154 0.00779 0.10629 -0.10823 -0.00959 0.00494 -0.04465 0.05273 0.06657 -0.32575 0.09576 0.25945 0.18329 0.11244 0.89271 -0.00428 -0.03458 0.98445 0.50746 1.81734 -0.54805 -0.65238 0.46880 -0.76733 0.73288 -0.23537 0.43029 0.15330 0.81689 0.10163 0.47114 0.40421 0.12255 -0.47301 0.08305 -0.27903 -0.60626 -0.14781 -0.53150 -0.18553 0.01852 0.63476 -0.09458 -0.01505 0.02325 -0.15006 0.16140 0.39203 -0.65472 0.38787 1.11578 0.59166 -0.17679 -0.70340 -0.57569 -1.66780 -1.14604 0.38255 -1.76715 0.22125 0.04809 -0.38764 0.36793 0.01697 -0.00467 -0.02523 -0.20206 0.06189 -0.05525 0.02700 -0.12893 0.10922 0.00497 0.00657 -0.00075 -0.00018 0.02051 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21453 0.76825 1.32733 0.97600 1.34975 0.53739 0.21639 0.55465 0.02090 0.02076 0.02355 1.13105 0.86122 1.03380 0.91096 1.26839 1.41127 1.22635 0.40899 0.49538 0.39201 1.13103 0.86124 1.03055 0.91201 1.39187 1.11176 1.40349 0.49702 0.33475 0.50336 1.13105 0.86122 1.03374 0.91105 1.33498 1.38843 1.18244 0.44714 0.48245 0.36780 1.13256 0.85912 0.98031 0.85887 1.30183 1.03122 1.03243 0.43283 0.21351 0.36979 1.15916 0.83120 0.82781 0.69583 0.95577 1.00597 1.15017 0.08527 0.17649 0.46131 1.17428 0.81429 0.73407 0.61896 0.79720 0.94101 0.91059 0.02233 0.21660 0.10384 1.17447 0.81418 0.73105 0.79568 0.93317 0.72463 0.92569 0.22328 0.13541 0.18189 1.17447 0.81432 0.79671 0.21095 0.86595 0.86729 0.78123 0.09515 0.05132 0.16598 1.17493 0.81377 0.82741 0.31923 0.83762 0.73776 0.69737 0.10736 0.08421 0.07027 0.50200 0.22263 0.50926 0.22350 0.48100 0.15782 0.50798 0.20010 0.50774 0.19426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F F F O N C C C C H H H H H -0.009511 -0.139424 -0.177088 -0.140302 -0.212471 -0.348980 -0.333169 -0.639438 0.176624 0.330061 0.275373 0.267237 0.361183 0.291914 0.297991 0.00000 1.45581950e+00 -3.79401208e-02 1.99528808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7003 -0.0964 0.5072 3.7362 -69.9404 -70.7713 -67.0081 7.7647 3.5495 -2.6767 -0.7005 -1.5313 2.2318 7.7647 3.5495 -2.6767 -114.5560 15.3010 10.1864 -26.9394 31.3457 10.8597 -36.7919 11.0989 -1.3197 -1.6743 -2329.2158 -494.8012 -289.9600 201.0372 207.8147 118.4177 -75.6432 181.1582 -78.5196 -440.5744 -439.0436 -129.0987 -30.9007 55.7042 47.9463 0 -597.7067374 8.155E-9 4.156E-5 -0.5208058,-1.1385039,1.6593098,5.7728467,2.6389345,-1.9900682 C01 [X(C4H5Br1F3N1O1)] 1.4558195 -0.0379401 0.1995288 @ -0.000017512 -0.000003115 0.000013265 0.000011632 0.000022337 -0.000009782 -0.000016567 -0.000021269 -0.000002346 0.000037999 -0.000050652 0.000084244 -0.000007417 0.000009777 -0.000013914 0.000018337 0.000026191 0.000004869 -0.000061974 0.000020944 0.000007156 0.000067856 -0.000031626 -0.000021692 -0.000021532 -0.000109399 0.000006810 -0.000008686 0.000172442 -0.000094446 0.000008585 -0.000018187 0.000006887 0.000008247 -0.000006325 0.000007366 -0.000011683 0.000009003 0.000017947 -0.000011712 -0.000003319 0.000000954 0.000004428 -0.000016805 -0.000007316 214.94810959999995 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292404 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H5BrF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.94810959999995 0 1 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26475.inp" -scrdir="/scratch/" chk=000292404-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 000292404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 19 19 16 14 12 12 12 12 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 0 0 0 0 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| 0.000189 0.000069 0.116115 0.043890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.789792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.9968764358 111 255 111 39 39 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 0 214.94810959999995 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.579740 0.000000 4.946180 2.272634 0.000000 6.052763 2.266429 2.272773 0.000000 5.439660 2.953270 3.643026 2.955962 0.000000 3.352243 3.435067 2.656792 3.427525 2.349727 0.000000 2.950144 4.730120 4.114294 4.716055 2.896234 1.469348 0.000000 2.034811 5.878978 4.857972 5.349390 3.950200 2.500865 1.530346 0.000000 4.629598 2.445898 2.483854 2.443446 1.258762 1.372440 2.478761 3.535207 0.000000 5.419399 1.402526 1.427737 1.403625 2.440987 2.453436 3.848539 4.765889 1.556207 0.000000 3.938673 4.791325 4.655362 4.814244 2.403459 2.080659 1.106625 2.158015 2.510278 4.050459 0.000000 3.095026 5.150172 4.557794 5.512789 3.661226 2.114948 1.105075 2.174629 3.203946 4.458485 1.791821 0.000000 3.022393 3.589114 2.187896 3.566730 3.246720 1.024509 2.155572 2.858466 2.083492 2.566979 3.005957 2.529439 0.000000 2.550360 6.812068 5.921868 6.361955 4.654973 3.453741 2.187448 1.100009 4.435633 5.770133 2.515366 2.521167 3.869774 0.000000 2.554523 5.850535 4.818751 4.915723 3.820291 2.756402 2.201910 1.099623 3.490067 4.619950 2.565371 3.107830 3.148499 1.814632 0.000000 C4H5BrF3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.94810959999995 AuxInfo=1/0/N:8,7,9,10,1,2,3,4,6,5/E:(6,7,8)/CRV:3.3,10.1/rA:15BrFFFO1NCCC3CHHHHH/rB:;;;;;s6;s1s7;s5s6;s2s3s4s9;s7;s7;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 1.8411268 0.3495830 0.3174817 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= 2415 NPrTT= 12300 LenC2= 2299 LenP2D= 8232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.47D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -597.470159701783 -597.123628315537 0.346531386245 -597.480681462726 -0.357053147189 -597.694881746005 -0.214200283279 -597.703775854675 -0.008894108670 -597.706303560459 -0.002527705784 -597.706686878781 -0.000383318322 -597.706711335037 -0.000024456256 -597.706713307154 -0.000001972117 -597.706713692648 -0.000000385494 -597.706713707985 -0.000000015337 -597.706713709391 -0.000000001407 -597.706713709603 -0.000000000211 -597.706713709616 -0.000000000014 -597.706713710 14 5.863227426301e+02 -2.478743142678e+03 7.577168099025e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20315021. IVT= 57055 IEndB= 57055 NGot= 939524096 MDV= 920144606 LenX= 920144606 LenY= 920131844 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= 6216 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= 939523831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20302577. 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= 6216 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= 5.85D-15 2.08D-09 XBig12= 1.04D+02 5.61D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.85D-15 2.08D-09 XBig12= 3.63D+01 1.43D+00. 45 vectors produced by pass 2 Test12= 5.85D-15 2.08D-09 XBig12= 1.37D-01 8.79D-02. 45 vectors produced by pass 3 Test12= 5.85D-15 2.08D-09 XBig12= 1.70D-04 2.22D-03. 33 vectors produced by pass 4 Test12= 5.85D-15 2.08D-09 XBig12= 4.24D-08 3.11D-05. 5 vectors produced by pass 5 Test12= 5.85D-15 2.08D-09 XBig12= 6.06D-12 4.29D-07. 3 vectors produced by pass 6 Test12= 5.85D-15 2.08D-09 XBig12= 2.02D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.069 14.170 73.425 4.664 4.921 46.651 129.089 45.520 142.847 16.630 18.817 77.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.800S 2018-04-10T02:17:59.000+02:00 -24.32975 -24.32531 -24.32511 -18.78377 -14.07622 -10.17404 -10.05570 -9.98395 -9.98244 -1.21304 -1.13616 -1.13570 -0.99861 -0.89736 -0.78222 -0.72683 -0.68270 -0.61435 -0.57915 -0.56411 -0.53879 -0.53605 -0.48323 -0.44353 -0.43276 -0.41288 -0.40890 -0.40646 -0.40183 -0.38971 -0.38579 -0.36957 -0.36665 -0.36502 -0.34821 -0.27250 -0.26654 -0.26233 -0.25453 -0.08857 -0.08015 0.00001 0.01670 0.02543 0.03057 0.03802 0.06341 0.07272 0.09060 0.09746 0.10321 0.13701 0.14418 0.15957 0.17062 0.20474 0.21984 0.24093 0.25552 0.26755 0.27487 0.28393 0.30512 0.32626 0.36108 0.36689 0.40545 0.41025 0.42381 0.44713 0.46216 0.46529 0.50172 0.55842 0.59437 0.61874 0.71366 0.72703 0.73608 0.75293 0.80780 0.82287 0.84185 0.86540 0.89911 0.90588 0.93705 0.95403 1.01127 1.05171 1.05565 1.08137 1.08844 1.14401 1.18585 1.20404 1.33118 1.63239 1.76514 1.81887 2.10713 6.09831 22.20548 22.41756 22.45118 22.56663 31.41830 41.50166 52.87992 52.89592 53.01700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F F F O N C C C C H H H H H -0.009495 -0.139394 -0.177076 -0.140304 -0.212519 -0.348928 -0.333329 -0.639409 0.176796 0.329973 0.275378 0.267272 0.361140 0.291919 0.297976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br F F F O N C C C C -0.009495 -0.139394 -0.177076 -0.140304 -0.212519 0.012212 0.209322 -0.049514 0.176796 0.329973 0.00000 -1.37168684e+00 3.78427920e-01 -3.68715331e-01 8.50685693e+01 1.41702633e+01 7.34246385e+01 4.66446592e+00 4.92067547e+00 4.66511077e+01 -7.5295 -0.0005 -0.0005 0.0004 1.9067 2.9556 13.5890 30.4101 47.0864 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 12.5392 30.3294 47.0656 102.5394 159.7931 218.0753 256.6308 302.2260 344.8601 376.4523 428.5517 458.5839 512.1224 542.1587 635.5359 666.3210 709.7976 774.8165 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