Gaussian 09 GINC-KIMIK2021 CBGUSER 000229991 EM64L-G09RevD.01 4-Jan-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 171.95629999999994 0 1 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10224.inp" -scrdir="/scratch/" chk=000229991.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 000229991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 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 1 2 2 3 4 4 4 5 5 5 6 7 8 8 7 4 6 6 5 9 10 11 12 13 7 8 14 15 1.901 1.4736 1.3769 1.206 1.5125 1.1038 1.1038 1.0972 1.0988 1.0988 1.4903 1.3302 1.0852 1.091 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 4 2 2 2 5 5 9 4 4 4 11 11 12 2 2 3 1 1 6 7 7 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 5 9 10 9 10 10 11 12 13 12 13 13 3 7 7 6 8 8 14 15 15 116.3928 103.7026 107.5449 107.5432 113.7586 113.7586 109.9757 111.1224 111.515 111.5146 107.8603 107.8603 106.7577 121.7334 109.2465 129.02 113.625 122.109 124.266 123.9792 122.0916 113.9293 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 6 6 6 4 4 2 2 2 9 9 9 10 10 10 2 2 3 3 1 1 6 6 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 4 4 4 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 5 9 10 3 7 11 12 13 11 12 13 11 12 13 1 8 1 8 14 15 14 15 -179.9862 -59.1888 59.217 -0.0005 -179.9939 179.9989 -59.623 59.6211 63.4897 -176.1322 -56.8882 -63.4937 56.8843 176.1284 -179.985 0.0032 0.0223 -179.9895 0.0063 179.98 -179.981 -0.0073 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 68 100 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= 1891 NPrTT= 9354 LenC2= 1852 LenP2D= 6810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.27D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.00719 0.00895 0.01997 0.02016 0.03002 0.03013 0.05366 0.05398 0.05649 0.05848 0.06084 0.10906 0.12195 0.13496 0.15572 0.16000 0.16001 0.16102 0.18512 0.21627 0.23832 0.24068 0.25001 0.25831 0.26439 0.30730 0.31819 0.33269 0.33270 0.33811 0.33970 0.34050 0.34661 0.35524 0.37247 0.49896 0.60556 0.86893 RFO step: Lambda=-1.07394335D-07. 1 2 0.00030062 0.00000005 0.00000014 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.69273 2.83072 2.64112 2.36322 2.88040 2.08804 2.08805 2.08852 2.08495 2.08495 2.83760 2.56102 2.06596 2.06932 2.01417 1.86296 1.88683 1.88682 1.96789 1.96789 1.88824 1.91211 1.93830 1.93830 1.88971 1.88971 1.89439 2.15555 1.92988 2.19776 1.99797 2.11113 2.17409 2.13346 2.07602 2.07371 -3.14153 -1.02008 1.02021 0.00016 3.14144 -3.14158 -1.05492 1.05494 1.07235 -3.12417 -1.01431 -1.07234 1.01432 3.12418 -3.14137 0.00023 -0.00011 3.14150 -0.00001 -3.14159 3.14157 -0.00001 -0.00003 0.00005 -0.00009 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00015 0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00014 0.00010 -0.00009 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00005 0.00026 -0.00005 0.00008 0.00002 -0.00011 -0.00002 0.00008 0.00008 -0.00005 -0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00013 -0.00013 0.00000 -0.00011 0.00007 0.00004 0.00016 0.00021 -0.00037 0.00001 -0.00002 0.00003 -0.00013 0.00014 0.00000 0.00003 -0.00003 -0.00006 -0.00003 -0.00009 0.00006 0.00009 0.00002 -0.00014 -0.00014 0.00013 0.00013 0.00001 0.00000 0.00000 0.00000 -0.00027 0.00023 -0.00026 -0.00004 -0.00010 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00024 0.00004 0.00007 -0.00004 0.00010 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00010 0.00039 -0.00006 -0.00006 -0.00008 -0.00008 -0.00012 -0.00013 0.00025 -0.00012 0.00003 -0.00005 0.00002 0.00000 0.00015 -0.00015 -0.00003 -0.00007 0.00002 -0.00002 0.00002 0.00000 0.00011 -0.00012 0.00008 0.00019 -0.00004 -0.00008 0.00004 -0.00019 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00018 0.00009 -0.00016 -0.00014 -0.00009 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00050 -0.00001 0.00015 -0.00002 -0.00001 -0.00010 0.00005 0.00005 -0.00003 -0.00003 0.00007 0.00042 -0.00007 -0.00007 -0.00006 -0.00006 -0.00016 0.00000 0.00012 -0.00012 -0.00007 0.00001 0.00006 0.00016 0.00036 -0.00052 -0.00002 -0.00009 0.00005 -0.00015 0.00015 0.00000 0.00015 -0.00015 0.00002 0.00017 -0.00013 -0.00002 0.00013 -0.00017 -0.00017 -0.00018 0.00014 0.00013 0.00001 -0.00001 0.00002 0.00000 3.69255 2.83081 2.64096 2.36309 2.88032 2.08804 2.08804 2.08851 2.08503 2.08503 2.83810 2.56101 2.06611 2.06930 2.01417 1.86287 1.88687 1.88687 1.96786 1.96785 1.88831 1.91252 1.93823 1.93823 1.88965 1.88965 1.89423 2.15555 1.93000 2.19764 1.99789 2.11114 2.17415 2.13362 2.07637 2.07319 -3.14155 -1.02017 1.02026 0.00001 3.14159 -3.14158 -1.05477 1.05479 1.07237 -3.12400 -1.01444 -1.07236 1.01445 3.12401 -3.14154 0.00005 0.00003 -3.14156 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000031 0.001063 0.000301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 5 6 7 8 8 7 4 6 6 5 9 10 11 12 13 7 8 14 15 1.9541 1.498 1.3976 1.2506 1.5242 1.1049 1.1049 1.1052 1.1033 1.1033 1.5016 1.3552 1.0933 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 2 2 2 5 5 9 4 4 4 11 11 12 2 2 3 1 1 6 7 7 14 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 5 9 10 9 10 10 11 12 13 12 13 13 3 7 7 6 8 8 14 15 15 115.4035 106.7399 108.1072 108.1067 112.7518 112.7516 108.1884 109.5557 111.0566 111.0565 108.2723 108.2724 108.5406 123.5038 110.5737 125.9225 114.4751 120.9588 124.5662 122.238 118.947 118.815 -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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 6 4 4 2 2 2 9 9 9 10 10 10 2 2 3 3 1 1 6 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 4 4 4 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 5 9 10 3 7 11 12 13 11 12 13 11 12 13 1 8 1 8 14 15 14 -179.9964 -58.4462 58.4539 0.0093 179.9912 -179.9993 -60.4423 60.4436 61.4413 -179.0017 -58.1158 -61.4407 58.1164 179.0023 -179.9874 0.0134 -0.0061 -180.0053 -0.0004 180.0002 179.9987 -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 0 171.95629999999994 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.071075 0.000000 3.117080 2.257663 0.000000 5.270020 1.473563 2.682419 0.000000 6.418061 2.348359 4.141916 1.512456 0.000000 2.847015 1.376871 1.206022 2.423005 3.643834 0.000000 1.901009 2.338701 2.436930 3.715193 4.660896 1.490292 0.000000 2.841003 2.700548 3.624582 4.172903 4.721182 2.494506 1.330165 0.000000 5.396223 2.090525 2.635130 1.103765 2.202491 2.673471 4.032783 4.642632 0.000000 5.396514 2.090502 2.635484 1.103763 2.202490 2.673650 4.032803 4.642465 1.808033 0.000000 7.363687 3.334859 4.831954 2.165052 1.097220 4.534909 5.672484 5.807465 2.584475 2.584500 0.000000 6.533368 2.596617 4.552455 2.171168 1.098834 3.908399 4.725260 4.602452 3.113930 2.550963 1.775071 0.000000 6.533093 2.596597 4.552238 2.171165 1.098835 3.908247 4.725197 4.602558 2.550981 3.113925 1.775072 1.763843 0.000000 3.031504 3.783849 4.560783 5.254796 5.734148 3.499710 2.135503 1.085162 5.710530 5.710439 6.828271 5.546529 5.546561 0.000000 3.866738 2.392834 3.971691 3.768283 3.990218 2.766006 2.121710 1.091014 4.356556 4.356315 5.087050 3.782255 3.782461 1.824365 0.000000 4.1405610 0.5925423 0.5218027 -9.92792 -9.89857 -1.03958 -0.95579 -0.79694 -0.72581 -0.69425 -0.61501 -0.56284 -0.50896 -0.46528 -0.45186 -0.43349 -0.39929 -0.39873 -0.37403 -0.35853 -0.34733 -0.33125 -0.31412 -0.30834 -0.26770 -0.25927 -0.24066 -0.23658 -0.09715 -0.03882 0.01938 0.04580 0.05553 0.05582 0.06215 0.09553 0.10168 0.12300 0.14273 0.15503 0.17343 0.18070 0.18863 0.19224 0.22460 0.23066 0.24978 0.25383 0.26662 0.28225 0.30257 0.30763 0.33335 0.34136 0.35412 0.36664 0.40562 0.41989 0.44441 0.45793 0.45933 0.48436 0.51129 0.54556 0.56376 0.63482 0.70184 0.73077 0.79813 0.82371 0.83733 0.85605 0.88563 0.94524 0.95497 1.00617 1.05642 1.06993 1.08446 1.08722 1.17033 1.23139 1.27643 1.66933 1.73414 7.60128 22.29021 22.47980 22.53509 22.61737 22.66278 41.50509 41.55062 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 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 -18.80773 -18.77138 -10.04102 -9.97695 -9.96297 -9.92792 -9.89857 -1.03958 -0.95579 -0.79694 -0.72581 -0.69425 -0.61501 -0.56284 -0.50896 -0.46528 -0.45186 -0.43349 -0.39929 -0.39873 -0.37403 -0.35853 -0.34733 -0.33125 -0.31412 -0.30834 -0.26770 -0.25927 -0.24066 -0.23658 -0.09715 -0.03882 0.01938 0.04580 0.05553 0.05582 0.06215 0.09553 0.10168 0.12300 0.14273 0.15503 0.17343 0.18070 0.18863 0.19224 0.22460 0.23066 0.24978 0.25383 0.26662 0.28225 0.30257 0.30763 0.33335 0.34136 0.35412 0.36664 0.40562 0.41989 0.44441 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0.01639 -0.00018 -0.00372 0.02138 -0.06033 -0.07944 0.00000 0.05080 0.02983 0.00002 0.14653 -0.00238 -0.05186 -0.00001 -0.06960 0.00001 -0.03823 -0.00005 0.10549 -0.03229 0.01868 0.00003 0.02899 -0.00423 0.00002 -0.05337 0.00006 0.03606 -0.05237 0.10593 -0.02821 -0.20357 -0.01614 0.00000 -0.12685 -0.00894 -0.00003 0.08783 0.00940 0.24516 0.14035 0.24901 -0.10923 0.00023 0.33200 -0.00028 0.19750 -1.40485 -0.09776 -0.20812 0.03447 0.03199 0.12093 0.02514 0.00344 -0.01410 -0.00316 -0.00251 0.00428 0.00014 -0.00049 0.00110 -0.00113 0.00141 -0.00034 0.00316 -0.00013 -0.01455 0.03496 0.00383 -0.01409 -0.01473 -0.01193 -0.01958 -0.01562 -0.04070 -0.00001 -0.08158 0.10054 0.00090 0.03396 -0.07317 -0.10688 0.00001 -0.01443 -0.00001 0.00005 -0.02286 0.06725 -0.00002 -0.00004 -0.11589 0.00010 -0.24479 0.00060 -0.12478 -0.20085 -0.16866 0.13124 -0.61344 -0.29304 0.00016 0.32858 0.62030 0.00018 1.69993 -0.04211 -0.53119 0.00062 -0.03738 0.00011 0.01625 -0.00011 0.10268 -1.61290 0.60654 0.00069 0.92425 -0.66210 0.00030 -0.62545 0.00049 0.27559 0.39611 1.33556 -0.45864 -1.44455 -1.89054 0.00022 -0.47403 -0.45725 -0.00047 0.29588 -0.64613 -0.95151 0.58736 -0.09344 -0.67263 -0.00050 -0.45273 0.00028 -0.25438 3.89570 -0.36459 0.21203 -0.62091 0.42865 -0.99123 -0.06784 -0.01511 0.14288 0.01947 0.02657 -0.04005 -0.07663 0.00003 0.00004 -0.00042 -0.00016 -0.00003 -0.00025 0.00001 0.00272 0.00238 0.03157 -0.03320 -0.06978 -0.06737 -0.06465 -0.04714 -0.18369 -0.00003 0.04206 -0.03130 -0.00026 -0.10845 0.09061 0.15560 0.00000 0.02382 0.00001 -0.00001 -0.02783 -0.04455 0.00000 -0.00003 0.07981 0.00002 0.01380 0.00012 -0.02247 -0.04603 -0.00651 0.02124 -0.05151 0.07877 0.00001 -0.08851 0.06185 0.00000 0.06164 -0.08262 0.01020 -0.00002 0.02385 -0.00001 -0.03215 -0.00003 0.07263 0.13617 0.00521 -0.00007 -0.01994 0.09903 -0.00007 -0.02231 0.00001 0.02881 -0.12460 0.05289 -0.01762 -0.10928 0.14747 -0.00009 -0.02668 0.06833 0.00013 0.17695 0.08377 0.35093 0.02482 0.15144 -0.26906 0.00013 0.54916 -0.00048 0.12019 0.49448 -1.13388 -0.51966 -0.13573 0.07809 0.03580 0.02555 -0.00110 0.00345 -0.00232 -0.00765 -0.00084 -0.00576 -0.00038 -0.00096 0.00289 -0.00152 -0.00002 0.00065 0.00003 0.01561 -0.01475 0.00149 0.01044 -0.00353 -0.03610 -0.03446 -0.01266 -0.08059 -0.00002 0.01175 0.00002 -0.00001 -0.06137 0.06913 0.12007 -0.00001 -0.01911 -0.00001 -0.00002 -0.03351 -0.03331 -0.00001 -0.00002 0.16202 0.00006 0.06473 0.00018 -0.02607 -0.28081 -0.21780 0.13272 -0.55385 0.72857 0.00002 -0.67620 0.66569 0.00006 1.06849 -0.81767 0.34214 -0.00080 -0.36476 -0.00005 -0.52620 -0.00023 0.75599 1.87930 -0.29469 -0.00059 -1.00668 0.92636 -0.00062 0.30336 0.00012 0.24933 -0.56954 -0.81018 0.30507 1.09940 2.17209 -0.00073 0.02688 0.75367 0.00073 -0.42905 0.15185 -1.04280 -0.26949 -0.88541 0.23134 -0.00024 -0.92629 0.00072 -0.12535 -2.11506 2.86160 1.13475 0.93731 -0.17510 0.67513 -0.06126 0.02269 -0.10403 0.00616 0.10124 0.05885 0.05588 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 O 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 H 1S 2S 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 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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21373 0.79526 1.01806 1.29596 1.35455 0.22767 0.44199 0.53972 0.01776 0.02111 0.01814 1.13235 0.85932 0.94884 0.88299 0.97890 1.19812 1.26210 0.14518 0.39379 0.47074 1.13246 0.85918 0.97515 0.84110 1.31847 1.08063 1.00888 0.42711 0.19083 0.36258 1.17443 0.81421 0.75336 0.59493 0.71707 0.88563 0.98124 0.01729 0.08311 0.20421 1.17419 0.81434 0.72716 0.67586 0.90005 0.89526 0.93819 0.16541 0.16648 0.22565 1.17451 0.81399 0.80882 0.13407 0.85803 0.88323 0.75817 -0.03265 0.09515 0.14682 1.17449 0.81397 0.75338 0.61533 0.79184 0.93656 0.83289 -0.05056 0.05899 0.28013 1.17442 0.81415 0.76088 0.59346 0.97500 0.93516 0.71418 0.21444 0.08495 0.21215 0.51320 0.25450 0.51320 0.25450 0.51032 0.27326 0.51043 0.25731 0.51043 0.25731 0.51214 0.24742 0.50558 0.23368 2.3850 -2.5935 -0.0003 3.5235 -50.9239 -57.6572 -56.8499 3.8558 0.0007 0.0001 4.2198 -2.5135 -1.7062 3.8558 0.0007 0.0001 81.1788 -26.9717 0.0163 19.3014 -0.0285 0.0015 26.5157 0.6506 0.0036 0.0003 -1652.4835 -364.9974 -76.0235 25.1557 0.0050 51.1435 0.0073 -0.0098 0.0108 -332.0648 -310.2303 -74.9415 -0.0017 0.0006 9.1948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.169234 0.000000 3.139691 2.333838 0.000000 5.363834 1.497953 2.748107 0.000000 6.586381 2.425377 4.238149 1.524244 0.000000 2.916273 1.397618 1.250563 2.448151 3.720758 0.000000 1.954110 2.383925 2.453997 3.769066 4.795952 1.501592 0.000000 2.894799 2.768333 3.681925 4.266181 4.914314 2.529938 1.355233 0.000000 5.476676 2.119811 2.684211 1.104946 2.201573 2.695793 4.079946 4.732412 0.000000 5.476936 2.119806 2.684423 1.104947 2.201571 2.695843 4.080068 4.732452 1.789973 0.000000 7.488904 3.396870 4.875391 2.161602 1.105197 4.578327 5.779948 5.992778 2.549051 2.549044 0.000000 6.738505 2.681987 4.664951 2.179233 1.103310 4.004538 4.893564 4.832995 3.116002 2.550119 1.789800 0.000000 6.738301 2.681997 4.664832 2.179232 1.103310 4.004511 4.893470 4.832965 2.550117 3.116001 1.789800 1.791292 0.000000 3.037942 3.861262 4.596300 5.358932 5.957183 3.529453 2.147689 1.093257 5.806541 5.806616 7.046777 5.816560 5.816495 0.000000 3.910562 2.405833 3.999252 3.823546 4.164004 2.751280 2.114781 1.095035 4.410521 4.410444 5.267229 3.998189 3.998283 1.883701 0.000000 4.0571524 0.5658353 0.4997530 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= 94 94 94 94 94 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 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= 1891 NPrTT= 9354 LenC2= 1849 LenP2D= 6756. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.38D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -357.895079815192 -357.879005441163 0.016074374028 -358.025747218691 -0.146741777528 -358.022868607886 0.002878610806 -358.077085235095 -0.054216627210 -358.090730787821 -0.013645552726 -358.091014654231 -0.000283866411 -358.091059320632 -0.000044666401 -358.091059995482 -0.000000674850 -358.091060262577 -0.000000267095 -358.091060274151 -0.000000011573 -358.091060274728 -0.000000000577 -358.091060274771 -0.000000000043 -358.091060274775 -0.000000000003 -358.091060275 14 3.480297282489e+02 -1.514366457613e+03 4.671832339295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11361471. IVT= 46795 IEndB= 46795 NGot= 939524096 MDV= 929078222 LenX= 929078222 LenY= 929068756 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.38337203e-01 -1.02037524e+00 -1.23915642e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.018915532 0.008454564 0.000001534 0.002650310 -0.017392022 -0.000004909 -0.009809248 0.069927929 -0.000003531 -0.000467486 -0.001384168 -0.000002224 0.008608982 -0.002821281 -0.000001918 0.005211187 -0.054294172 0.000019826 0.004264787 0.016774047 -0.000012961 0.003486242 -0.031426522 -0.000021171 0.003120947 0.002585037 0.001043093 0.003121962 0.002587655 -0.001040873 0.004528941 0.002846026 0.000000261 -0.001137463 -0.000008196 0.003944834 -0.001138550 -0.000005022 -0.003943767 -0.008591714 -0.000181845 0.000009931 0.005066634 0.004337970 0.000011875 0.069927929 0.015128467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -358.098439206831 -358.098472244163 -0.000033037332 -358.098472221339 0.000000022824 -358.098472355415 -0.000000134076 -358.098472483573 -0.000000128158 -358.098472490071 -0.000000006498 -358.098472490297 -0.000000000226 -358.098472490337 -0.000000000040 -358.098472490342 -0.000000000005 -358.098472490 9 3.475767853546e+02 -1.501566253943e+03 4.610866523597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11361471. IVT= 46795 IEndB= 46795 NGot= 939524096 MDV= 929078222 LenX= 929078222 LenY= 929068756 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= 4560 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 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 -18.816524 -18.772871 -10.046114 -9.984106 -9.966650 -9.934481 -9.904387 -1.019122 -0.942266 -0.785237 -0.721959 -0.694309 -0.613574 -0.562724 -0.507456 -0.458579 -0.445728 -0.432886 -0.399237 -0.392070 -0.371755 -0.361840 -0.347379 -0.332942 -0.315038 -0.301446 -0.267849 -0.258839 -0.238490 -0.237514 -0.104782 -0.054722 0.007823 0.043474 0.050924 0.054721 0.055699 0.089857 0.100852 0.120029 0.136394 0.154821 0.162319 0.172257 0.181226 0.182317 0.203683 0.227029 0.250031 0.251378 0.262629 0.280351 0.299726 0.300152 0.328423 0.331759 0.353976 0.362823 0.402487 0.419534 0.438410 0.460652 0.464002 0.468747 0.500116 0.519822 0.547329 0.631708 0.694896 0.719651 0.790167 0.820660 0.826121 0.851174 0.876389 0.934163 0.947430 1.000575 1.056078 1.062663 1.071466 1.077076 1.169885 1.222446 1.265630 1.669941 1.721266 7.318411 22.278794 22.475490 22.524607 22.606881 22.642564 41.496342 41.541624 29.115871 29.116753 15.957299 15.957224 15.959862 15.955302 15.956537 2.484250 2.811180 1.065416 1.308548 1.385706 1.635435 1.524319 1.660957 1.275803 1.151099 1.576146 1.906291 1.299749 1.409001 1.246284 1.236109 1.142786 2.046619 1.151205 2.207266 0.927455 2.305356 1.012565 1.755915 1.503980 2.005693 1.173435 1.461179 0.413071 0.238317 1.036747 1.041755 1.146571 1.628863 1.117982 1.298091 1.156606 1.178109 1.138730 2.223313 1.551816 0.995064 1.552266 1.451920 1.580131 1.287826 1.314208 1.813961 1.500926 1.375886 2.228617 1.547545 1.416363 2.344420 1.013590 1.247917 2.757360 1.797380 3.073266 2.446918 1.660568 2.694123 2.429799 2.474302 2.735629 2.819437 2.999286 3.090763 2.958728 2.962064 2.683056 2.463371 2.728571 2.643562 2.604152 2.739243 2.849441 2.669532 5.071019 5.376933 3.341854 57.401664 57.404622 57.384582 57.383019 57.389885 105.849302 105.840768 3.475767853546D+02 PT309S Thu Jan 4 22:57:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O C C C C C H H H H H H H 0.056063 -0.272332 -0.196402 -0.225496 -0.682611 0.359859 -0.207022 -0.478783 0.232301 0.232298 0.216422 0.232262 0.232264 0.240439 0.260737 0.00000 -9.93448 -9.90439 -1.01912 -0.94227 -0.78524 -0.72196 -0.69431 -0.61357 -0.56272 -0.50746 -0.45858 -0.44573 -0.43289 -0.39924 -0.39207 -0.37175 -0.36184 -0.34738 -0.33294 -0.31504 -0.30145 -0.26785 -0.25884 -0.23849 -0.23751 -0.10478 -0.05472 0.00782 0.04347 0.05092 0.05472 0.05570 0.08986 0.10085 0.12003 0.13639 0.15482 0.16232 0.17226 0.18123 0.18232 0.20368 0.22703 0.25003 0.25138 0.26263 0.28035 0.29973 0.30015 0.32842 0.33176 0.35398 0.36282 0.40249 0.41953 0.43841 0.46065 0.46400 0.46875 0.50012 0.51982 0.54733 0.63171 0.69490 0.71965 0.79017 0.82066 0.82612 0.85117 0.87639 0.93416 0.94743 1.00058 1.05608 1.06266 1.07147 1.07708 1.16988 1.22245 1.26563 1.66994 1.72127 7.31841 22.27879 22.47549 22.52461 22.60688 22.64256 41.49634 41.54162 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 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 -18.81652 -18.77287 -10.04611 -9.98411 -9.96665 -9.93448 -9.90439 -1.01912 -0.94227 -0.78524 -0.72196 -0.69431 -0.61357 -0.56272 -0.50746 -0.45858 -0.44573 -0.43289 -0.39924 -0.39207 -0.37175 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-0.00069 -0.00009 0.02824 -0.00002 -0.01379 -0.00013 0.02580 0.09403 -0.11865 -0.00001 -0.01320 0.09965 0.00004 -0.01149 0.00002 0.02761 -0.07779 -0.05313 -0.02353 0.13879 0.15419 0.00009 0.04281 0.07150 -0.00015 0.26625 0.07209 0.32124 0.09940 0.13679 -0.23111 -0.00071 0.50893 -0.00005 0.31084 0.26283 -1.11359 -0.66143 -0.13367 0.07602 0.03375 0.02406 -0.00117 0.00294 -0.00287 -0.00944 -0.00020 -0.00550 -0.00037 -0.00087 0.00278 -0.00172 0.00003 0.00067 0.00003 0.01256 0.01305 -0.00010 0.00820 -0.00425 0.03865 -0.03652 -0.01951 -0.08624 0.00000 0.01420 -0.00952 0.00000 -0.06941 0.05257 0.11750 0.00001 -0.01514 0.00000 0.00000 -0.03381 -0.03006 0.00000 0.00001 0.13632 -0.00010 0.15515 0.22421 -0.06037 0.00005 -0.24211 0.02171 -0.70695 0.49439 0.00002 -0.70618 0.96037 0.00127 0.64125 -0.80723 0.28845 0.00091 -0.24232 -0.00008 -0.30563 -0.00114 0.24507 0.99153 -1.86823 -0.00047 -0.96916 1.02734 -0.00023 0.37714 -0.00008 0.27937 -0.03290 -0.98802 0.11113 -1.06590 2.24278 0.00035 -0.16460 0.76429 0.00109 -0.54573 0.10988 -0.95441 -0.58434 -0.73793 0.13045 0.00103 -0.68818 0.00020 -0.49053 -1.48114 3.11436 1.62550 0.90205 -0.18790 0.65164 -0.05597 0.02902 -0.10147 0.01375 0.10783 0.04967 0.05566 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 O 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 H 1S 2S 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 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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21519 0.78884 1.01132 1.28737 1.35575 0.24109 0.44662 0.54760 0.01738 0.02120 0.01918 1.13241 0.85927 0.95172 0.89655 0.96927 1.18158 1.26135 0.16190 0.39719 0.47138 1.13255 0.85911 0.97890 0.86271 1.31672 1.04883 1.00320 0.44095 0.20659 0.37406 1.17445 0.81422 0.75181 0.60182 0.71337 0.87604 0.98130 0.01822 0.09116 0.19947 1.17421 0.81437 0.72612 0.68337 0.88699 0.89827 0.93681 0.15442 0.16982 0.22818 1.17460 0.81403 0.80801 0.18120 0.84255 0.86675 0.74501 -0.03711 0.08270 0.15965 1.17458 0.81399 0.75403 0.62842 0.77455 0.91877 0.82161 -0.02389 0.04984 0.27785 1.17446 0.81418 0.76295 0.60313 0.97302 0.92247 0.70619 0.21419 0.08243 0.21912 0.51240 0.25286 0.51240 0.25286 0.50669 0.27689 0.50861 0.26027 0.50861 0.26026 0.50761 0.24976 0.50326 0.23605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O C C C C C H H H H H H H 0.048458 -0.282617 -0.223620 -0.221860 -0.672564 0.362614 -0.189740 -0.472129 0.234746 0.234740 0.216416 0.231121 0.231123 0.242630 0.260683 0.00000 1.02203790e+00 -1.05570375e+00 -2.33443889e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5978 -2.6833 -0.0001 3.7348 -50.0563 -58.0026 -57.2144 4.4014 -0.0001 -0.0004 5.0348 -2.9115 -2.1233 4.4014 -0.0001 -0.0004 87.8021 -26.3407 0.0084 20.1925 -0.2771 0.0003 28.5911 0.4622 0.0018 0.0001 -1726.2507 -373.1859 -76.9104 35.1117 0.0156 57.8343 -0.0072 0.0110 -0.0024 -344.9769 -325.7181 -76.5724 -0.0031 0.0060 10.4829 0 -358.0984725 8.693E-9 5.297E-5 3.7432274,-2.1646108,-1.5786166,3.2723394,-0.0001024,-0.0003339 C01 [X(C5H7Br1O2)] 1.0220379 -1.0557038 -0.0000233 @ 0.000026021 -0.000020753 0.000000580 -0.000104329 0.000021748 0.000010664 -0.000017221 -0.000051165 0.000014615 0.000034923 0.000021166 0.000001595 -0.000019177 0.000102777 0.000000298 0.000216179 0.000062447 -0.000038477 -0.000162693 -0.000047024 0.000011333 0.000053714 0.000075648 0.000001482 0.000000907 -0.000003974 -0.000000359 0.000001936 -0.000003615 -0.000000228 0.000015135 -0.000023213 -0.000000098 -0.000000931 -0.000015259 0.000017311 -0.000000948 -0.000015234 -0.000017318 -0.000019946 -0.000062776 -0.000001403 -0.000023572 -0.000040776 0.000000005 171.95629999999994 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229991 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.95629999999994 0 1 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10616.inp" -scrdir="/scratch/" chk=000229991-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 000229991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 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| 0.000232 0.000062 0.003756 0.001379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.577669e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 334.8043570217 95 215 95 30 30 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 0 171.95629999999994 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.169234 0.000000 3.139690 2.333838 0.000000 5.363834 1.497953 2.748107 0.000000 6.586381 2.425376 4.238148 1.524243 0.000000 2.916273 1.397619 1.250562 2.448152 3.720758 0.000000 1.954109 2.383926 2.453996 3.769066 4.795952 1.501591 0.000000 2.894799 2.768334 3.681924 4.266181 4.914313 2.529938 1.355234 0.000000 5.476675 2.119811 2.684210 1.104946 2.201573 2.695793 4.079945 4.732411 0.000000 5.476936 2.119806 2.684423 1.104947 2.201570 2.695843 4.080068 4.732452 1.789974 0.000000 7.488903 3.396869 4.875391 2.161601 1.105197 4.578327 5.779947 5.992777 2.549051 2.549044 0.000000 6.738505 2.681987 4.664951 2.179232 1.103310 4.004539 4.893564 4.832995 3.116002 2.550118 1.789799 0.000000 6.738300 2.681997 4.664832 2.179232 1.103311 4.004511 4.893470 4.832965 2.550117 3.116001 1.789801 1.791292 0.000000 3.037942 3.861262 4.596299 5.358931 5.957183 3.529453 2.147689 1.093257 5.806540 5.806616 7.046777 5.816560 5.816495 0.000000 3.910562 2.405832 3.999251 3.823546 4.164004 2.751280 2.114781 1.095034 4.410520 4.410444 5.267228 3.998189 3.998283 1.883700 0.000000 C5H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:5,8,4,7,6,1,3,2/CRV:2.3,4.3,5.3,7.1/rA:15BrOO1CCC3C3C3HHHHHHH/rB:;;s2;s4;s2s3;s1s6;s7;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 4.0571534 0.5658354 0.4997530 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= 1891 NPrTT= 9354 LenC2= 1849 LenP2D= 6756. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 2.38D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -357.904934946739 -357.846854211707 0.058080735033 -358.011266302524 -0.164412090817 -358.012424019653 -0.001157717129 -358.069632286402 -0.057208266749 -358.098087382663 -0.028455096260 -358.098386864368 -0.000299481705 -358.098478905890 -0.000092041522 -358.098480247685 -0.000001341795 -358.098480692863 -0.000000445178 -358.098480720152 -0.000000027288 -358.098480721691 -0.000000001540 -358.098480721903 -0.000000000212 -358.098480721921 -0.000000000018 -358.098480721923 -0.000000000002 -358.098480722 15 3.475768044698e+02 -1.501566368828e+03 4.610867266148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11361627. IVT= 46951 IEndB= 46951 NGot= 939524096 MDV= 929078066 LenX= 929078066 LenY= 929068600 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= 4560 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= 939523847 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11348705. 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= 4560 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. 47 vectors produced by pass 0 Test12= 4.06D-15 2.08D-09 XBig12= 1.90D+02 8.64D+00. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.06D-15 2.08D-09 XBig12= 6.70D+01 1.91D+00. 45 vectors produced by pass 2 Test12= 4.06D-15 2.08D-09 XBig12= 4.10D-01 1.77D-01. 45 vectors produced by pass 3 Test12= 4.06D-15 2.08D-09 XBig12= 2.35D-04 2.54D-03. 30 vectors produced by pass 4 Test12= 4.06D-15 2.08D-09 XBig12= 4.77D-08 2.86D-05. 4 vectors produced by pass 5 Test12= 4.06D-15 2.08D-09 XBig12= 3.25D-12 3.04D-07. 1 vectors produced by pass 6 Test12= 4.06D-15 2.08D-09 XBig12= 3.77D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 217 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.474 8.189 83.052 0.001 0.002 39.067 148.463 31.539 186.804 -0.004 -0.002 56.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276S Thu Jan 4 22:58:46 2018 -18.81652 -18.77288 -10.04611 -9.98410 -9.96665 -9.93448 -9.90439 -1.01912 -0.94227 -0.78524 -0.72196 -0.69431 -0.61357 -0.56272 -0.50745 -0.45858 -0.44573 -0.43288 -0.39924 -0.39207 -0.37175 -0.36184 -0.34738 -0.33294 -0.31504 -0.30145 -0.26785 -0.25884 -0.23849 -0.23751 -0.10478 -0.05472 0.00782 0.04347 0.05093 0.05473 0.05569 0.08986 0.10086 0.12003 0.13638 0.15482 0.16230 0.17225 0.18123 0.18231 0.20368 0.22703 0.25006 0.25134 0.26263 0.28036 0.29972 0.30012 0.32840 0.33172 0.35399 0.36282 0.40244 0.41956 0.43839 0.46067 0.46387 0.46872 0.50009 0.51982 0.54734 0.63172 0.69490 0.71965 0.79017 0.82067 0.82612 0.85118 0.87639 0.93415 0.94742 1.00056 1.05608 1.06265 1.07147 1.07707 1.16989 1.22245 1.26563 1.66995 1.72127 7.31853 22.27879 22.47550 22.52461 22.60688 22.64257 41.49634 41.54162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O C C C C C H H H H H H H 0.048527 -0.282615 -0.223606 -0.221805 -0.672654 0.362573 -0.189785 -0.472123 0.234733 0.234727 0.216442 0.231137 0.231138 0.242618 0.260691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O O C C C C C 0.048527 -0.282615 -0.223606 0.247655 0.006063 0.362573 -0.189785 0.031186 0.00000 1.10440107e+00 9.68969438e-01 2.25945407e-05 1.03474137e+02 8.18924939e+00 8.30520198e+01 1.25427101e-03 1.76764481e-03 3.90671384e+01 -4.6685 -0.0008 -0.0007 -0.0006 4.4098 6.2855 38.2848 72.0702 114.1257 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 37.1613 71.7874 114.1165 118.0666 199.9433 242.9421 306.9059 330.1102 369.0257 380.5966 555.1609 630.3750 658.3185 756.8482 801.1856 807.7144 887.7866 957.0026 1021.6521 1056.7688 1112.7827 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