Gaussian 09 GINC-KIMIK2063 CBGUSER 000268321 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.02779999999984 0 1 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-727.inp" -scrdir="/scratch/" chk=000268321.chk nprocshared=4 mem=3GB #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 000268321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 12 13 13 14 10 8 6 8 15 5 6 9 7 10 11 8 12 13 16 17 18 14 19 20 21 22 14 23 24 1.9663 1.2182 1.4058 1.4261 1.0238 1.4596 1.418 1.4154 1.3634 1.4939 1.4194 1.4781 1.4901 1.3845 1.0925 1.1068 1.1074 1.383 1.0879 1.0984 1.1054 1.1014 1.411 1.0884 1.0909 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 1 1 1 5 5 17 6 6 14 7 7 7 20 20 21 9 9 14 11 11 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 15 15 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 16 16 5 17 18 17 18 18 14 19 19 20 21 22 21 22 22 14 23 23 13 24 24 123.1188 119.3506 117.5151 119.131 123.0785 117.7841 120.806 118.5778 120.6156 119.3751 119.6487 120.9761 121.3864 123.965 114.6463 116.7446 127.1224 116.1305 121.1896 119.2339 119.5742 110.0635 106.8927 106.765 112.8561 112.7381 107.1705 119.369 120.0361 120.5944 111.9971 111.6993 111.4126 106.5568 108.1688 106.7189 120.2155 120.3513 119.4326 120.4528 120.1529 119.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 12 12 5 5 5 8 8 8 4 4 16 16 6 6 19 19 9 9 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 16 13 16 8 12 8 12 1 17 18 1 17 18 14 19 14 19 2 3 2 3 20 21 22 20 21 22 14 23 14 23 13 24 13 24 11 24 11 24 1.3727 -178.4966 179.9034 0.0341 178.8753 -1.6475 0.3194 179.7966 -2.2892 177.4201 176.7723 -3.5183 0.604 -179.5285 -178.5072 1.3604 179.833 -0.7256 -1.0936 178.3478 2.0055 -177.4113 -177.6979 2.8853 89.2331 -30.0852 -151.6875 -91.057 149.6247 28.0225 179.1021 -0.6323 -0.7651 179.5006 179.3337 -0.0808 -1.1984 179.3871 -66.2225 174.3362 55.0861 114.3252 -5.1161 -124.3662 0.2311 179.9344 -179.2085 0.4949 -0.1372 -179.9114 179.5956 -0.1786 0.4055 -179.8186 -179.3006 0.4753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5108 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.67D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00817 0.01265 0.01437 0.01491 0.01520 0.01663 0.01756 0.01807 0.01954 0.02017 0.02073 0.02086 0.02120 0.02144 0.02203 0.04308 0.05587 0.07134 0.07285 0.07371 0.12266 0.14950 0.15990 0.15995 0.15999 0.16001 0.16004 0.16044 0.16105 0.16107 0.16336 0.21595 0.22018 0.22625 0.23451 0.24159 0.24522 0.24912 0.25115 0.26121 0.27897 0.31878 0.32718 0.33027 0.33048 0.33190 0.33482 0.33836 0.34424 0.34718 0.34961 0.35018 0.35482 0.36869 0.38521 0.39668 0.40856 0.42988 0.43466 0.43908 0.43969 0.46868 0.49061 0.51411 0.84161 RFO step: Lambda=-2.02761644D-08. 1 2 0.00018945 0.00000004 0.00000006 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.89780 2.40588 2.63804 2.65994 1.93698 2.76890 2.70764 2.69282 2.63464 2.83175 2.68347 2.80097 2.85786 2.65418 2.06794 2.07574 2.07174 2.65350 2.07210 2.09268 2.08137 2.08853 2.68486 2.06824 2.06951 2.19674 2.08350 2.00280 2.06657 2.16103 2.05556 2.11522 2.08543 2.08232 2.06816 2.10288 2.11215 2.10390 2.16423 2.01504 2.09442 2.17367 2.01508 2.11667 2.08912 2.07705 1.95073 1.80611 1.80131 1.98744 1.97397 1.92826 2.08982 2.09002 2.10334 1.95188 1.90301 1.94793 1.87538 1.88162 1.90207 2.09453 2.09461 2.09403 2.09747 2.09039 2.09530 0.01687 -3.12330 3.13902 -0.00116 3.12490 -0.02219 0.00197 3.13806 -0.03775 3.08189 3.09513 -0.06842 0.01346 -3.12956 -3.11996 0.02021 3.13439 -0.03559 -0.01586 3.09734 0.03249 -3.10482 -3.08718 0.05869 1.46564 -0.57333 -2.79360 -1.69749 2.54672 0.32646 3.12984 -0.00735 -0.01030 3.13569 3.13252 -0.00329 -0.01301 3.13437 -1.21857 2.99316 0.89100 1.92710 -0.14434 -2.24651 0.00162 3.13590 -3.11177 0.02251 -0.00453 -3.13913 3.13262 -0.00198 0.00889 -3.13971 -3.12539 0.00919 -0.00004 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00006 -0.00005 -0.00002 0.00000 -0.00007 0.00008 -0.00002 -0.00001 0.00013 0.00000 -0.00012 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00007 -0.00003 -0.00005 0.00006 -0.00001 -0.00008 0.00002 0.00006 0.00001 0.00000 -0.00001 0.00010 0.00016 0.00012 -0.00020 -0.00013 0.00001 0.00002 -0.00003 0.00001 -0.00006 -0.00005 -0.00002 0.00002 0.00004 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00008 0.00006 0.00000 -0.00003 -0.00009 -0.00012 -0.00001 -0.00004 -0.00011 -0.00014 -0.00010 -0.00013 0.00004 0.00006 0.00003 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00008 0.00009 0.00010 0.00012 -0.00001 -0.00016 0.00012 -0.00004 -0.00018 0.00010 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00037 -0.00032 -0.00038 -0.00036 -0.00031 -0.00037 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00006 -0.00006 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00012 0.00007 -0.00003 -0.00006 -0.00008 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00003 0.00001 0.00003 0.00006 0.00008 0.00000 0.00002 0.00010 0.00003 0.00012 0.00005 -0.00004 -0.00006 -0.00006 -0.00008 0.00003 0.00003 0.00005 0.00005 -0.00007 -0.00013 -0.00001 -0.00007 -0.00008 -0.00022 -0.00003 -0.00014 -0.00028 -0.00009 0.00004 0.00001 0.00005 0.00003 0.00000 -0.00002 0.00006 0.00004 -0.00016 -0.00014 -0.00012 -0.00022 -0.00020 -0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00047 0.00009 -0.00005 -0.00003 0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00014 -0.00003 -0.00011 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00009 -0.00006 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00005 0.00005 -0.00001 -0.00008 0.00003 0.00004 -0.00014 0.00003 0.00010 0.00001 -0.00001 0.00000 0.00011 0.00028 0.00019 -0.00023 -0.00019 -0.00008 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00011 0.00001 -0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00010 0.00005 -0.00010 -0.00038 0.00010 -0.00018 -0.00047 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 -0.00053 -0.00046 -0.00050 -0.00058 -0.00051 -0.00055 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 3.89732 2.40597 2.63799 2.65991 1.93699 2.76884 2.70771 2.69279 2.63460 2.83189 2.68344 2.80086 2.85788 2.65417 2.06794 2.07575 2.07175 2.65348 2.07209 2.09266 2.08138 2.08851 2.68483 2.06823 2.06951 2.19671 2.08360 2.00274 2.06658 2.16104 2.05554 2.11527 2.08542 2.08229 2.06811 2.10294 2.11214 2.10382 2.16427 2.01509 2.09428 2.17370 2.01518 2.11668 2.08911 2.07705 1.95084 1.80639 1.80150 1.98721 1.97378 1.92819 2.08982 2.09002 2.10333 1.95184 1.90297 1.94792 1.87537 1.88167 1.90212 2.09453 2.09460 2.09403 2.09748 2.09037 2.09531 0.01691 -3.12328 3.13903 -0.00116 3.12487 -0.02223 0.00196 3.13804 -0.03777 3.08178 3.09515 -0.06849 0.01345 -3.12955 -3.11999 0.02019 3.13438 -0.03561 -0.01584 3.09735 0.03250 -3.10486 -3.08709 0.05874 1.46555 -0.57371 -2.79350 -1.69767 2.54625 0.32647 3.12986 -0.00734 -0.01029 3.13570 3.13253 -0.00327 -0.01295 3.13444 -1.21910 2.99270 0.89050 1.92653 -0.14485 -2.24706 0.00162 3.13589 -3.11176 0.02251 -0.00453 -3.13915 3.13263 -0.00199 0.00888 -3.13970 -3.12539 0.00921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.000845 0.000189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 12 13 13 14 10 8 6 8 15 5 6 9 7 10 11 8 12 13 16 17 18 14 19 20 21 22 14 23 24 2.0626 1.2731 1.396 1.4076 1.025 1.4652 1.4328 1.425 1.3942 1.4985 1.42 1.4822 1.5123 1.4045 1.0943 1.0984 1.0963 1.4042 1.0965 1.1074 1.1014 1.1052 1.4208 1.0945 1.0951 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 1 1 1 5 5 17 6 6 14 7 7 7 20 20 21 9 9 14 11 11 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 12 12 5 5 5 8 8 8 4 4 16 16 6 6 19 19 9 9 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 16 13 16 8 12 8 12 1 17 18 1 17 18 14 19 14 19 2 3 2 3 20 21 22 20 21 22 14 23 14 23 13 24 13 24 11 24 11 0.9667 -178.9521 179.8526 -0.0662 179.0438 -1.2716 0.1129 179.7975 -2.163 176.5791 177.338 -3.92 0.7711 -179.3106 -178.7603 1.158 179.5876 -2.0393 -0.9085 177.4646 1.8617 -177.8929 -176.8826 3.3629 83.9751 -32.8496 -160.0612 -97.259 145.9164 18.7047 179.3263 -0.4212 -0.5904 179.662 179.48 -0.1883 -0.7453 179.5863 -69.8192 171.4956 51.0504 110.4149 -8.2703 -128.7155 0.093 179.6741 -178.2911 1.29 -0.2595 -179.859 179.4861 -0.1134 0.5093 -179.8922 -179.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.844618 0.000000 5.350068 2.254167 0.000000 3.634302 4.095147 2.437759 0.000000 2.848374 3.620047 2.818587 1.459574 0.000000 4.856307 3.556930 1.405807 1.417998 2.481157 0.000000 3.614288 2.417048 2.464754 2.455052 1.363351 2.849293 0.000000 4.892966 1.218208 1.426067 2.880984 2.478389 2.490118 1.478072 0.000000 3.772331 5.507280 3.714047 1.415402 2.527605 2.425944 3.760007 4.295030 0.000000 1.966269 4.896925 4.311504 2.539292 1.493868 3.834958 2.482905 3.855071 2.950358 0.000000 5.908551 4.695321 2.442399 2.469284 3.792635 1.419435 4.268656 3.772226 2.808703 5.008096 0.000000 3.827179 2.860537 3.792183 3.854566 2.519739 4.336141 1.490096 2.498401 5.045161 2.957739 5.754762 0.000000 5.022340 6.280598 4.200075 2.439256 3.791414 2.794371 4.893850 5.121897 1.384524 4.334427 2.425215 6.274835 0.000000 5.967498 5.937982 3.700253 2.827605 4.286557 2.419335 5.097071 4.908579 2.423616 5.195825 1.383043 6.572448 1.410956 0.000000 6.326205 2.453858 1.023785 3.362312 3.842256 2.106021 3.390823 2.104941 4.528395 5.335167 2.631997 4.598086 4.784451 4.006721 0.000000 3.234305 6.159505 4.600751 2.169664 2.758831 3.418441 4.112377 4.944636 1.092541 2.582648 3.901093 5.183693 2.145621 3.412234 5.487680 0.000000 2.521110 5.721491 4.825227 2.701013 2.177406 4.085380 3.366904 4.613720 2.617940 1.106805 5.050648 3.975153 3.927684 4.977938 5.829130 1.981660 0.000000 2.519651 4.997538 4.852968 3.443220 2.176410 4.615108 2.673696 4.126066 3.980898 1.107382 5.871800 2.611520 5.354540 6.164806 5.855233 3.602417 1.781847 0.000000 6.864916 4.799525 2.674110 3.451281 4.658122 2.178093 4.900003 4.099117 3.896560 5.970062 1.087866 6.346694 3.415617 2.151227 2.426085 4.988936 6.079762 6.775479 0.000000 4.192619 3.555070 4.435899 4.284607 2.912029 4.885870 2.157103 3.210780 5.369527 3.020686 6.287562 1.098438 6.638986 7.029717 5.251193 5.394844 3.889462 2.330939 6.919357 0.000000 4.796464 2.390596 3.957652 4.609526 3.423908 4.805652 2.158800 2.537172 5.902945 4.045808 6.189059 1.105429 7.045150 7.165448 4.572793 6.157446 5.057506 3.703732 6.620545 1.766516 0.000000 3.199954 3.668537 4.473106 4.209965 2.836504 4.863534 2.152131 3.271705 5.247308 2.908025 6.259047 1.101358 6.528606 6.960695 5.310518 5.232468 3.999453 2.575957 6.919053 1.781576 1.770718 0.000000 5.491160 7.357244 5.288354 3.426126 4.675273 3.882717 5.864847 6.187702 2.150464 4.968880 3.403772 7.189783 1.088423 2.164431 5.855225 2.473766 4.388334 5.990309 4.305701 7.502341 8.016827 7.369890 0.000000 6.962103 6.841429 4.587792 3.918379 5.377435 3.414030 6.164307 5.878537 3.405192 6.256992 2.149093 7.645670 2.166053 1.090899 4.720760 4.302496 5.976286 7.233139 2.484700 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73724 -14.04854 -10.00709 -9.96938 -9.96305 -9.94361 -9.93263 -9.93240 -9.92062 -9.92021 -9.91890 -9.91269 -9.89283 -0.98033 -0.87995 -0.80374 -0.78458 -0.74978 -0.70656 -0.68998 -0.65821 -0.63492 -0.57649 -0.56749 -0.56309 -0.51302 -0.48891 -0.46652 -0.44192 -0.42263 -0.41613 -0.41201 -0.39803 -0.38425 -0.38030 -0.37195 -0.36196 -0.36070 -0.34522 -0.33327 -0.32403 -0.32063 -0.28719 -0.28071 -0.25198 -0.24845 -0.22596 -0.21621 -0.20105 -0.09763 -0.05358 -0.04365 -0.01586 0.03149 0.03450 0.04606 0.05692 0.06152 0.09161 0.09635 0.11818 0.12415 0.12604 0.12913 0.13204 0.14205 0.14785 0.16411 0.17447 0.18443 0.19123 0.19941 0.20743 0.21784 0.22981 0.23904 0.24925 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-238.1811 -73.9714 58.5685 -79.3768 82.3031 34.8420 48.9407 -746.1026 -428.1997 -350.4914 28.7604 28.6474 -35.6361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060190 0.000000 5.453925 2.322560 0.000000 3.700182 4.178170 2.431131 0.000000 2.965206 3.680108 2.796629 1.465237 0.000000 4.951256 3.630577 1.395989 1.432824 2.489446 0.000000 3.796600 2.440854 2.443704 2.491336 1.394191 2.870109 0.000000 5.068732 1.273135 1.407582 2.906734 2.498224 2.496490 1.482209 0.000000 3.786714 5.599982 3.717704 1.424979 2.549819 2.446720 3.811507 4.330035 0.000000 2.062624 4.935963 4.294090 2.560059 1.498499 3.858999 2.496924 3.868874 2.999531 0.000000 5.981932 4.763860 2.444724 2.483213 3.803619 1.420030 4.289901 3.773580 2.829039 5.041911 0.000000 4.045615 2.871623 3.800378 3.908501 2.566911 4.379722 1.512317 2.531955 5.114994 2.974850 5.798523 0.000000 5.043898 6.384727 4.218590 2.466057 3.829396 2.822730 4.956740 5.163403 1.404533 4.403436 2.448653 6.358734 0.000000 6.018189 6.033034 3.721076 2.854909 4.318983 2.442607 5.148018 4.937902 2.446886 5.256042 1.404173 6.645551 1.420765 0.000000 6.431753 2.479292 1.025006 3.361817 3.821103 2.098391 3.356900 2.059144 4.540197 5.318383 2.639989 4.586716 4.811042 4.035317 0.000000 3.212617 6.259693 4.608731 2.184758 2.795630 3.443953 4.179319 4.992759 1.094307 2.655116 3.922864 5.269579 2.158890 3.432685 5.502138 0.000000 2.552924 5.761979 4.827341 2.753428 2.187309 4.141624 3.376831 4.629163 2.720213 1.098433 5.128457 3.967998 4.053396 5.089760 5.836126 2.121517 0.000000 2.547479 4.984329 4.823476 3.476135 2.176353 4.642340 2.643921 4.109683 4.055234 1.096318 5.915867 2.547765 5.452300 6.247108 5.821636 3.706118 1.803108 0.000000 6.953358 4.854851 2.684123 3.472078 4.671403 2.182674 4.914729 4.091636 3.925523 6.004450 1.096507 6.383009 3.446349 2.176582 2.439188 5.019305 6.157195 6.814975 0.000000 4.452460 3.527435 4.424555 4.349185 2.980537 4.923793 2.181560 3.219846 5.459002 3.081363 6.324487 1.107398 6.736489 7.104539 5.214049 5.515480 3.904436 2.368432 6.941548 0.000000 4.993033 2.349545 3.930713 4.626697 3.439353 4.805977 2.141659 2.531816 5.936323 4.047957 6.186284 1.101416 7.087741 7.193165 4.520698 6.210876 5.041196 3.645081 6.607618 1.780738 0.000000 3.398142 3.722669 4.501695 4.251999 2.860591 4.915474 2.177063 3.331976 5.299799 2.879551 6.315041 1.105204 6.603823 7.037357 5.330249 5.288602 3.946657 2.400529 6.976447 1.787860 1.796225 0.000000 5.482558 7.466467 5.312941 3.454772 4.716374 3.917137 5.932712 6.234681 2.169872 5.043711 3.438178 7.278222 1.094466 2.184129 5.890308 2.482709 4.524371 6.100371 4.348992 7.609349 8.065449 7.445285 0.000000 7.012725 6.929540 4.608221 3.950039 5.414040 3.435547 6.214780 5.902651 3.438207 6.326536 2.167511 7.718925 2.185470 1.095138 4.748362 4.333740 6.102582 7.326459 2.504670 8.179903 8.229513 8.119308 2.516096 0.000000 0.6318771 0.4085140 0.2625174 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5101 LenP2D= 17795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 6.04D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -567.562719402960 -567.485861674125 0.076857728835 -567.708801806852 -0.222940132727 -567.761146561636 -0.052344754784 -567.817622894839 -0.056476333203 -567.822192153703 -0.004569258864 -567.822971309419 -0.000779155716 -567.823073180932 -0.000101871513 -567.823079527885 -0.000006346953 -567.823079951142 -0.000000423257 -567.823080054815 -0.000000103673 -567.823080058451 -0.000000003636 -567.823080058634 -0.000000000184 -567.823080058685 -0.000000000050 -567.823080058698 -0.000000000013 -567.823080059 15 5.566989668039e+02 -2.952889484692e+03 1.010065124692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.18670971e+00 -2.61577127e-01 -6.57310827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002171514 -0.015481049 0.017251345 -0.060937598 0.047469019 0.008730956 0.007358095 -0.025304020 -0.004702265 -0.004106757 -0.003628616 -0.000450719 0.018407002 -0.007029651 -0.004701520 -0.002315981 0.018903614 0.003627363 -0.011683014 0.017983231 0.003342864 0.059103760 -0.026489360 -0.004598247 -0.008001387 -0.008103042 -0.002961762 -0.002356468 0.003369986 -0.025438089 -0.010911073 0.005000846 0.000510271 -0.015021879 0.000442628 0.003201892 0.012394870 -0.003100695 0.000153859 0.014119247 -0.003194768 -0.000233143 -0.003594331 0.000071629 -0.000034084 0.001439325 -0.001142432 0.000660760 -0.002930111 0.001505693 0.004225964 0.002688730 0.001213375 0.005584591 0.000323698 0.005615678 0.001069875 -0.001802403 -0.003068338 -0.004819550 0.004574247 0.000752872 -0.000760163 -0.000232819 -0.004099413 0.000302193 0.002892111 -0.003107861 -0.000358381 0.002764250 0.001420672 0.000395988 0.060937598 0.014231140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.833648756222 -567.833657372524 -0.000008616303 -567.833657214516 0.000000158008 -567.833657399751 -0.000000185235 -567.833657406219 -0.000000006468 -567.833657408961 -0.000000002742 -567.833657409014 -0.000000000053 -567.833657409044 -0.000000000030 -567.833657409032 0.000000000012 -567.833657409 9 5.561520269594e+02 -2.935435829946e+03 1.001592625816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738609 -14.059279 -10.010965 -9.976795 -9.967229 -9.950932 -9.941993 -9.940201 -9.928219 -9.927842 -9.925563 -9.920640 -9.897278 -0.956302 -0.885030 -0.799125 -0.779447 -0.738933 -0.705340 -0.694612 -0.660545 -0.637394 -0.583549 -0.570479 -0.564639 -0.514475 -0.488949 -0.471576 -0.441547 -0.423526 -0.414587 -0.411990 -0.397590 -0.387140 -0.376144 -0.366367 -0.362730 -0.360309 -0.339958 -0.338215 -0.325295 -0.322623 -0.287378 -0.278570 -0.249577 -0.246883 -0.227903 -0.213772 -0.204738 -0.109928 -0.065890 -0.051794 -0.022576 0.028261 0.033386 0.042289 0.053194 0.057323 0.087002 0.095524 0.111732 0.118697 0.121099 0.125854 0.131129 0.139019 0.149686 0.155571 0.165211 0.175276 0.186601 0.199900 0.201405 0.214897 0.227485 0.235412 0.244742 0.245986 0.269817 0.274024 0.280806 0.286460 0.300086 0.304663 0.312211 0.321893 0.329968 0.336940 0.342291 0.356269 0.359811 0.369364 0.373718 0.381811 0.385996 0.401182 0.405258 0.415899 0.421827 0.427922 0.431710 0.451015 0.466808 0.478016 0.490688 0.500657 0.504557 0.517399 0.521688 0.541546 0.566127 0.587133 0.601030 0.610902 0.633371 0.650402 0.665455 0.682021 0.759955 0.786113 0.793692 0.807136 0.858156 0.864714 0.872639 0.914263 0.923796 0.955522 0.958729 0.969660 0.993166 1.021459 1.058958 1.099062 1.105881 1.115219 1.128229 1.144049 1.155593 1.188246 1.207685 1.258041 1.302590 1.353533 1.406447 1.460492 1.708514 6.499404 22.260316 22.462690 22.532699 22.561860 22.574858 22.590003 22.628471 22.660260 22.665782 22.749704 22.782377 31.483536 41.569444 29.117607 22.043706 15.956309 15.954371 15.957019 15.954299 15.954510 15.952989 15.955105 15.955363 15.954206 15.955513 15.955305 2.348605 2.131276 1.525131 1.435881 0.922671 1.588846 1.740849 1.361237 1.410254 1.660878 1.581244 1.498787 1.230144 1.482382 1.480136 1.273505 1.311259 1.114166 1.183122 1.416187 1.316407 1.058445 1.193327 1.479781 1.662002 1.183523 1.329369 1.590757 1.457948 1.400391 1.175039 0.748230 0.767550 1.245229 2.376617 1.728536 1.500215 1.360103 1.598528 1.674612 1.445269 0.425453 0.745690 1.229441 0.523039 1.333332 1.196129 1.703265 1.236448 1.139210 1.198793 1.222270 1.205323 1.091363 1.963824 1.403204 1.244681 1.392094 1.230825 1.197622 1.284450 1.030488 1.522119 1.541208 1.363822 1.333592 1.914823 1.696801 1.367155 1.366927 1.824616 1.732851 1.447220 1.888791 1.910475 1.826259 2.084373 1.504206 1.527692 2.317454 1.498193 1.758204 1.617070 1.968689 1.655817 1.889328 1.811932 1.491723 1.893492 1.624806 2.628179 1.830419 1.822267 1.652678 2.236384 1.896504 2.110727 2.738437 2.126061 1.816317 3.324962 1.977827 2.016791 2.877695 2.907581 2.412576 2.459916 2.480127 2.776212 2.430136 2.761110 2.659143 3.007347 2.800869 3.054319 2.909976 2.956467 2.861761 2.833895 2.629497 2.730699 2.841645 2.686249 2.875077 2.673493 2.682322 2.814362 2.780657 3.014097 2.687960 2.713266 3.714924 3.047562 5.223894 3.108785 57.408349 57.409701 57.402600 57.405378 57.402071 57.393312 57.396835 57.398096 57.397174 57.391018 57.387811 80.073002 105.842978 5.561520269594D+02 PT1557.500S Thu Mar 1 15:01:19 2018 Mulliken charges: 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 Br O N C C C C C C C C C C C H H H H H H H H H H 0.028842 -0.223298 -0.453643 0.265769 0.382939 0.274714 0.141178 -0.006276 -0.354685 -0.943973 -0.397081 -0.846753 -0.293447 -0.213062 0.327798 0.236843 0.293060 0.309133 0.237581 0.230698 0.285781 0.247262 0.235580 0.235039 0.00000 -9.95093 -9.94199 -9.94020 -9.92822 -9.92784 -9.92556 -9.92064 -9.89728 -0.95630 -0.88503 -0.79913 -0.77945 -0.73893 -0.70534 -0.69461 -0.66055 -0.63739 -0.58355 -0.57048 -0.56464 -0.51448 -0.48895 -0.47158 -0.44155 -0.42353 -0.41459 -0.41199 -0.39759 -0.38714 -0.37614 -0.36637 -0.36273 -0.36031 -0.33996 -0.33822 -0.32529 -0.32262 -0.28738 -0.27857 -0.24958 -0.24688 -0.22790 -0.21377 -0.20474 -0.10993 -0.06589 -0.05179 -0.02258 0.02826 0.03339 0.04229 0.05319 0.05732 0.08700 0.09552 0.11173 0.11870 0.12110 0.12585 0.13113 0.13902 0.14969 0.15557 0.16521 0.17528 0.18660 0.19990 0.20140 0.21490 0.22749 0.23541 0.24474 0.24599 0.26982 0.27402 0.28081 0.28646 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-0.38896 -0.53692 0.85070 0.76168 -0.80946 0.34799 -2.16509 0.24277 1.33800 0.37652 0.26695 0.29029 0.28550 0.46769 0.33083 -0.07995 0.11599 -0.36086 -0.49637 0.59698 -0.14879 -0.56245 0.14073 -0.18875 0.85037 -0.74268 -0.36123 -0.34770 -0.20119 -3.03835 -1.92005 0.35184 0.36045 0.30423 -0.33273 -0.34158 0.35770 0.25904 0.18661 0.25701 -0.26066 0.61508 0.16026 -1.25352 0.09201 -0.12245 -0.61689 -0.34090 -0.28488 0.37478 -0.46891 -0.62402 2.14988 -1.05456 -0.04985 1.80263 2.06509 -0.43378 -0.30304 1.47920 -1.18678 -1.46082 -2.16667 -0.17436 -0.03531 -0.08227 -0.07712 -0.04598 -0.01211 -0.06698 0.02232 -0.00374 -0.03280 0.04473 -0.07145 0.02819 -0.05858 -0.02364 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21554 0.77152 1.36020 1.20322 1.07696 0.55005 0.43608 0.32271 0.03590 0.02586 0.02233 1.13252 0.85918 0.97197 0.86355 1.17190 1.15761 1.04488 0.34558 0.32714 0.38704 1.15916 0.83106 0.82792 0.75495 0.98165 1.00007 1.13761 0.07776 0.20206 0.44974 1.17428 0.81383 0.74865 0.46332 0.91507 0.90078 0.81281 -0.11629 -0.18847 0.20713 1.17439 0.81381 0.75330 0.40544 0.91714 0.88617 0.78125 -0.15166 -0.14339 0.19420 1.17435 0.81388 0.76312 0.33566 0.88688 0.89289 0.80277 -0.06769 -0.05796 0.17753 1.17442 0.81386 0.75401 0.47607 0.92128 0.88786 0.75755 -0.10884 -0.03539 0.21520 1.17450 0.81396 0.78710 0.23767 0.82407 0.91197 0.76617 0.16187 0.16834 0.17921 1.17437 0.81399 0.75195 0.57177 0.91822 0.93816 0.75971 0.02334 0.16062 0.24761 1.17441 0.81405 0.71791 0.94380 0.98279 0.84335 0.77604 0.34695 0.12405 0.18834 1.17432 0.81411 0.74658 0.53885 0.90117 0.93222 0.80037 0.05560 0.16573 0.25718 1.17415 0.81430 0.71911 0.75616 0.86594 0.95582 0.92362 0.15806 0.25527 0.21513 1.17438 0.81413 0.75143 0.54160 0.92958 0.91407 0.77030 0.09527 0.04929 0.23990 1.17443 0.81413 0.75712 0.54098 0.94002 0.91001 0.74906 0.11026 -0.01085 0.23005 0.48799 0.17918 0.51651 0.23772 0.51096 0.19419 0.51156 0.17437 0.51371 0.25221 0.50593 0.26279 0.50280 0.20798 0.50639 0.24601 0.51516 0.25081 0.51500 0.25065 Mulliken charges: 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 Br O N C C C C C C C C C C C H H H H H H H H H H -0.020373 -0.261371 -0.421986 0.268909 0.369361 0.278571 0.143994 -0.024855 -0.359751 -0.911690 -0.386139 -0.837565 -0.279965 -0.215220 0.332826 0.245775 0.294851 0.314071 0.234073 0.231281 0.289221 0.247602 0.234028 0.234351 0.00000 1.32872004e+00 -1.67453978e-01 -7.21603962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3773 -0.4256 -1.8341 3.8667 -87.5262 -95.6483 -93.4092 9.9982 4.1668 5.7547 4.6684 -3.4537 -1.2146 9.9982 4.1668 5.7547 78.2053 129.2604 -25.4529 61.4778 11.1139 -15.1311 2.7208 31.0588 -17.7469 2.5813 -2072.8736 -2158.5115 -242.8046 -53.4884 54.5166 -65.8270 93.1281 29.0250 60.4500 -772.4620 -436.3025 -370.7885 34.3900 28.7786 -33.9287 0 -567.8336574 3.507E-9 2.013E-5 3.4708103,-2.5677512,-0.903059,7.4334149,3.0978919,4.2785111 C01 [X(C11H10Br1N1O1)] 1.32872 -0.167454 -0.721604 @ 0.000000623 0.000026079 -0.000025107 -0.000029869 0.000047881 0.000006754 -0.000006640 0.000006716 -0.000001897 -0.000010916 -0.000022269 -0.000002006 0.000009996 0.000042640 0.000005022 0.000010222 0.000021532 0.000002416 -0.000003199 0.000005109 -0.000001749 0.000058751 -0.000088213 -0.000016797 -0.000002118 0.000007580 0.000000593 -0.000006766 -0.000071883 0.000058305 -0.000004406 -0.000005741 -0.000003440 -0.000007138 -0.000009834 -0.000005078 0.000000699 0.000011115 0.000001020 -0.000007298 -0.000007749 -0.000003047 -0.000007802 0.000003869 -0.000002748 -0.000000109 0.000001652 0.000001630 0.000001597 0.000014258 -0.000012437 0.000000918 0.000009398 -0.000004197 0.000000584 -0.000001947 -0.000004001 0.000003281 0.000001127 0.000006150 0.000000855 0.000001011 0.000001839 0.000003678 0.000002485 0.000001620 -0.000002630 0.000002328 0.000000073 -0.000002313 0.000002856 -0.000002918 242.02779999999984 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000268321 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24726.inp" -scrdir="/scratch/" chk=000268321-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 000268321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000160 0.000049 0.017847 0.003916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.8575102521 161 371 161 49 49 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060190 0.000000 5.453924 2.322561 0.000000 3.700183 4.178170 2.431130 0.000000 2.965206 3.680109 2.796629 1.465237 0.000000 4.951256 3.630577 1.395988 1.432824 2.489447 0.000000 3.796601 2.440855 2.443704 2.491335 1.394191 2.870109 0.000000 5.068732 1.273135 1.407582 2.906733 2.498224 2.496490 1.482209 0.000000 3.786714 5.599982 3.717704 1.424979 2.549819 2.446720 3.811507 4.330035 0.000000 2.062624 4.935963 4.294090 2.560059 1.498498 3.858999 2.496923 3.868874 2.999531 0.000000 5.981932 4.763860 2.444724 2.483214 3.803620 1.420030 4.289901 3.773580 2.829040 5.041911 0.000000 4.045615 2.871624 3.800378 3.908500 2.566911 4.379722 1.512317 2.531956 5.114993 2.974849 5.798523 0.000000 5.043898 6.384727 4.218589 2.466058 3.829397 2.822730 4.956739 5.163403 1.404534 4.403436 2.448653 6.358734 0.000000 6.018189 6.033035 3.721076 2.854909 4.318984 2.442607 5.148018 4.937902 2.446887 5.256042 1.404174 6.645552 1.420765 0.000000 6.431753 2.479292 1.025007 3.361817 3.821104 2.098391 3.356900 2.059144 4.540197 5.318384 2.639989 4.586717 4.811043 4.035318 0.000000 3.212618 6.259693 4.608730 2.184759 2.795630 3.443953 4.179318 4.992758 1.094306 2.655116 3.922864 5.269579 2.158890 3.432684 5.502138 0.000000 2.552924 5.761980 4.827341 2.753429 2.187309 4.141624 3.376831 4.629163 2.720213 1.098434 5.128458 3.967998 4.053396 5.089761 5.836126 2.121517 0.000000 2.547478 4.984329 4.823476 3.476135 2.176352 4.642339 2.643921 4.109683 4.055233 1.096317 5.915866 2.547764 5.452300 6.247108 5.821636 3.706118 1.803107 0.000000 6.953359 4.854851 2.684122 3.472078 4.671404 2.182674 4.914729 4.091635 3.925523 6.004450 1.096507 6.383009 3.446349 2.176582 2.439188 5.019305 6.157195 6.814975 0.000000 4.452460 3.527434 4.424554 4.349185 2.980537 4.923793 2.181559 3.219846 5.459001 3.081363 6.324486 1.107398 6.736489 7.104539 5.214049 5.515480 3.904436 2.368432 6.941548 0.000000 4.993033 2.349546 3.930713 4.626697 3.439353 4.805977 2.141660 2.531817 5.936323 4.047956 6.186284 1.101416 7.087741 7.193165 4.520698 6.210876 5.041196 3.645081 6.607618 1.780737 0.000000 3.398142 3.722669 4.501695 4.251998 2.860590 4.915474 2.177063 3.331976 5.299799 2.879551 6.315041 1.105203 6.603823 7.037357 5.330249 5.288602 3.946657 2.400529 6.976447 1.787859 1.796224 0.000000 5.482558 7.466467 5.312941 3.454773 4.716375 3.917137 5.932712 6.234681 2.169873 5.043712 3.438179 7.278223 1.094466 2.184129 5.890308 2.482709 4.524371 6.100371 4.348992 7.609350 8.065450 7.445285 0.000000 7.012724 6.929540 4.608220 3.950039 5.414040 3.435546 6.214779 5.902650 3.438207 6.326536 2.167511 7.718925 2.185469 1.095137 4.748362 4.333739 6.102581 7.326458 2.504670 8.179902 8.229513 8.119307 2.516095 0.000000 C11H10BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:12,13,14,9,11,10,7,4,5,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s1s5;s6;s7;s9;s11s13;s3;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6318771 0.4085140 0.2625174 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= 5356 NPrTT= 27105 LenC2= 5101 LenP2D= 17795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 6.04D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -567.581465196234 -567.545875772858 0.035589423375 -567.432400549596 0.113475223263 -567.555029089624 -0.122628540028 -567.800714082859 -0.245684993235 -567.825029210670 -0.024315127812 -567.831735569926 -0.006706359256 -567.833463689336 -0.001728119410 -567.833602635014 -0.000138945679 -567.833681409337 -0.000078774322 -567.833684279055 -0.000002869718 -567.833684939766 -0.000000660711 -567.833684987862 -0.000000048097 -567.833684996450 -0.000000008587 -567.833684997575 -0.000000001125 -567.833684997684 -0.000000000110 -567.833684997718 -0.000000000034 -567.833684997718 0.000000000001 -567.833684998 18 5.561517844782e+02 -2.935435376261e+03 1.001592396533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264601. IVT= 98557 IEndB= 98557 NGot= 939524096 MDV= 854385179 LenX= 854385179 LenY= 854358817 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173354. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 7.32D-15 1.33D-09 XBig12= 7.89D+02 1.79D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.32D-15 1.33D-09 XBig12= 2.31D+02 2.15D+00. 72 vectors produced by pass 2 Test12= 7.32D-15 1.33D-09 XBig12= 8.25D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 7.32D-15 1.33D-09 XBig12= 3.03D-04 1.55D-03. 52 vectors produced by pass 4 Test12= 7.32D-15 1.33D-09 XBig12= 6.42D-08 2.05D-05. 8 vectors produced by pass 5 Test12= 7.32D-15 1.33D-09 XBig12= 7.60D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.33D-09 XBig12= 1.25D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.010 9.378 203.243 6.111 -1.078 79.956 307.396 1.945 490.754 18.660 -12.160 139.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.500S Thu Mar 1 15:06:38 2018 -18.73861 -14.05929 -10.01096 -9.97681 -9.96723 -9.95094 -9.94200 -9.94021 -9.92823 -9.92785 -9.92557 -9.92064 -9.89728 -0.95630 -0.88503 -0.79913 -0.77945 -0.73894 -0.70534 -0.69461 -0.66055 -0.63740 -0.58355 -0.57048 -0.56464 -0.51448 -0.48895 -0.47158 -0.44155 -0.42353 -0.41459 -0.41199 -0.39759 -0.38714 -0.37615 -0.36637 -0.36273 -0.36031 -0.33996 -0.33822 -0.32530 -0.32263 -0.28738 -0.27857 -0.24957 -0.24689 -0.22790 -0.21377 -0.20474 -0.10993 -0.06589 -0.05180 -0.02259 0.02826 0.03340 0.04230 0.05319 0.05732 0.08696 0.09551 0.11172 0.11867 0.12108 0.12585 0.13112 0.13902 0.14968 0.15557 0.16520 0.17527 0.18658 0.19989 0.20137 0.21489 0.22749 0.23537 0.24465 0.24591 0.26970 0.27401 0.28081 0.28643 0.29998 0.30465 0.31217 0.32189 0.32997 0.33690 0.34224 0.35628 0.35982 0.36938 0.37372 0.38177 0.38589 0.40117 0.40523 0.41591 0.42180 0.42790 0.43165 0.45098 0.46679 0.47802 0.49066 0.50064 0.50452 0.51741 0.52170 0.54155 0.56612 0.58712 0.60101 0.61091 0.63346 0.65047 0.66550 0.68203 0.75995 0.78613 0.79371 0.80713 0.85818 0.86471 0.87261 0.91426 0.92379 0.95553 0.95875 0.96950 0.99318 1.02145 1.05895 1.09905 1.10585 1.11505 1.12826 1.14403 1.15557 1.18825 1.20763 1.25801 1.30255 1.35351 1.40642 1.46051 1.70852 6.49943 22.26031 22.46268 22.53270 22.56186 22.57485 22.59000 22.62847 22.66026 22.66578 22.74970 22.78237 31.48353 41.56944 1-A. Mulliken charges: 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 Br O N C C C C C C C C C C C H H H H H H H H H H -0.020324 -0.261367 -0.421860 0.269036 0.369346 0.278395 0.144033 -0.024877 -0.359770 -0.911796 -0.386209 -0.837579 -0.280011 -0.215180 0.332814 0.245831 0.294876 0.314081 0.234091 0.231284 0.289224 0.247587 0.234047 0.234327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O N C C C C C C C C C C C -0.020324 -0.261367 -0.089046 0.269036 0.369346 0.278395 0.144033 -0.024877 -0.113939 -0.302839 -0.152119 -0.069484 -0.045964 0.019147 0.00000 -6.19825348e-01 -1.20080014e+00 6.98234797e-01 1.71009958e+02 9.37766283e+00 2.03242820e+02 6.11141889e+00 -1.07835281e+00 7.99558855e+01 -8.6778 -0.0005 -0.0004 -0.0004 6.1812 8.3917 44.4761 63.1586 101.9780 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 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|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 44.4375 63.1128 101.9734 103.7546 140.8279 164.7959 267.7473 282.7666 319.3910 341.4514 347.0361 423.3781 433.1243 445.6211 480.5786 543.5394 546.3442 588.6210 647.7514 663.2018 681.2566 695.4811 747.1847 772.8933 781.9487 796.5057 864.5787 876.0854 917.4003 945.4405 983.2241 995.3930 1038.7514 1040.9750 1084.2087 1125.1915 1138.8608 1175.1762 1184.0720 1220.3968 1263.4742 1273.3659 1286.7019 1361.4954 1387.6530 1399.4542 1412.2053 1456.1679 1461.7835 1481.2267 1486.1628 1501.1882 1555.4784 1597.9438 1612.8577 1628.4422 2976.7109 3055.0711 3083.4421 3105.6205 3127.4326 3143.1381 3155.4733 3164.7731 3173.2642 3511.6685 7.5604 6.4647 4.4874 5.1992 1.0355 6.3763 4.2940 4.0135 3.9995 3.9146 2.9780 5.2276 4.5746 6.2536 3.9945 4.0920 5.5369 4.0602 4.0939 4.1045 5.5792 2.0283 2.1487 1.5607 2.9993 2.4497 1.6044 4.1286 1.7273 1.3835 1.3282 2.3403 1.5300 2.0599 2.6264 1.9687 1.4128 1.4002 1.4590 1.1946 1.6908 5.0427 1.9964 3.0308 1.6981 1.6069 3.9952 1.2109 3.1890 1.1248 1.0645 2.4377 7.3985 5.5607 6.6969 5.7406 1.0394 1.0959 1.0586 1.0975 1.0878 1.0879 1.0945 1.1085 1.1003 1.0765 0.0088 0.0152 0.0275 0.0330 0.0121 0.1020 0.1814 0.1891 0.2404 0.2689 0.2113 0.5521 0.5056 0.7317 0.5436 0.7123 0.9738 0.8288 1.0121 1.0636 1.5256 0.5780 0.7068 0.5493 1.0805 0.9157 0.7066 1.8670 0.8565 0.7286 0.7565 1.3662 0.9727 1.3152 1.8190 1.4685 1.0797 1.1393 1.2052 1.0482 1.5903 4.8175 1.9474 3.3100 1.9265 1.8542 4.6945 1.5128 4.0149 1.4540 1.3852 3.2367 10.5469 8.3657 10.2640 8.9691 5.4264 6.0264 5.9301 6.2365 6.2690 6.3322 6.4207 6.5413 6.5280 7.8216 1.1765 0.4717 4.0975 0.3145 0.4328 1.5275 2.5637 1.0659 0.2172 8.4311 2.4244 3.0888 7.4533 5.2025 33.1758 4.8786 24.4777 4.0341 8.7187 7.1078 3.3655 2.5508 0.3880 177.4798 5.1885 4.3203 3.9049 2.6093 10.3280 2.4378 0.3263 11.5319 3.5414 2.3201 0.4268 14.3393 12.3140 24.7601 6.8805 40.8311 8.9870 5.8935 4.2539 26.4455 31.9179 17.7894 17.8511 15.9340 8.2415 13.0076 17.8828 19.9037 67.1244 64.7241 141.3497 239.8480 18.1377 13.4112 10.7173 2.3274 5.4268 2.3358 22.0128 0.2416 20.1556 36.4380 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.08 0.17 -0.01 0.15 -0.06 -0.10 0.02 -0.02 -0.02 -0.08 -0.09 0.02 -0.03 -0.14 0.02 -0.06 -0.02 0.02 0.04 -0.13 -0.01 0.08 -0.07 -0.05 -0.16 -0.10 0.03 -0.05 -0.18 0.03 -0.12 0.03 0.05 0.10 -0.19 -0.01 -0.22 -0.04 0.06 -0.20 0.02 0.07 0.04 0.02 -0.03 -0.18 -0.16 0.03 -0.05 -0.30 -0.12 -0.12 -0.23 0.21 -0.10 0.09 0.05 0.09 -0.19 -0.01 0.17 -0.17 -0.03 0.09 -0.26 0.01 -0.27 -0.05 0.07 -0.24 0.07 0.09 0.13 -0.04 0.07 -0.11 0.03 0.11 -0.12 0.03 0.15 -0.04 0.01 -0.10 -0.02 0.00 -0.14 -0.09 0.03 0.06 -0.03 0.01 -0.13 -0.09 0.02 0.03 0.00 0.00 -0.21 -0.04 0.02 -0.09 -0.11 0.03 0.15 -0.01 0.00 -0.23 -0.02 0.01 -0.15 -0.08 0.02 0.05 -0.16 0.05 0.29 0.03 -0.01 -0.35 -0.09 0.04 -0.06 -0.07 0.03 -0.07 -0.16 0.05 0.29 -0.04 0.12 -0.24 0.01 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