Gaussian 09 GINC-KIMIK2068 CBGUSER 000299399 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.02379999999988 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15353.inp" -scrdir="/scratch/" chk=000299399.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 000299399 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 6 6 7 7 8 8 10 10 11 11 12 13 14 14 13 9 5 9 15 6 9 20 7 8 13 16 17 10 18 11 19 12 21 12 22 23 14 24 25 1.9261 1.2133 1.4337 1.4194 1.0232 1.4781 1.438 1.0226 1.4112 1.4053 1.5079 1.1155 1.1236 1.3954 1.086 1.3952 1.0952 1.3983 1.0897 1.3989 1.0904 1.0869 1.3235 1.084 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 9 3 3 7 4 4 4 13 13 16 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 10 10 11 1 1 6 13 13 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 15 15 9 20 20 7 8 8 13 16 17 16 17 17 10 18 18 11 19 19 3 4 4 12 21 21 12 22 22 11 23 23 6 14 14 24 25 25 124.6224 115.0948 119.181 115.4673 113.5865 118.7332 117.0436 122.4925 120.4426 111.4234 108.5072 109.1351 111.1241 109.7606 106.7574 119.2613 121.0096 119.7289 119.2243 120.5481 120.2276 124.905 121.4849 113.6096 120.6148 119.501 119.8842 120.7864 119.3356 119.8779 119.6703 120.1727 120.157 110.9159 122.2605 126.8178 124.2018 123.1869 112.6103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 5 5 15 15 9 9 9 20 20 20 6 6 20 20 3 3 8 8 3 3 7 7 4 4 16 16 17 17 5 5 18 18 5 5 19 19 7 7 21 21 8 8 22 22 1 1 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 7 8 7 8 2 4 2 4 13 16 17 13 16 17 2 3 2 3 10 18 10 18 11 19 11 19 1 14 1 14 1 14 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 24 25 24 25 -171.3186 10.353 -3.4706 178.2009 -8.0382 172.2027 -175.4261 4.8147 -79.8333 157.511 41.5368 62.2549 -60.4008 -176.375 -45.4707 134.2977 174.4846 -5.747 -178.1668 1.673 0.1979 -179.9623 178.1838 -1.7995 -0.0893 179.9273 16.1351 -164.7308 137.2756 -43.5903 -104.8701 74.264 -0.1912 179.877 179.9669 0.0352 -0.0276 -179.9971 179.9558 -0.0137 0.0766 -179.9172 -179.9919 0.0143 0.0347 -179.9715 -179.9959 -0.0021 0.301 179.9035 -178.7425 0.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5099 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 8.24D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00297 0.00480 0.01117 0.01254 0.01301 0.01704 0.01743 0.01818 0.01995 0.02048 0.02091 0.02107 0.02109 0.02130 0.02132 0.02152 0.03180 0.03253 0.04941 0.05425 0.06528 0.10132 0.13334 0.14842 0.15765 0.15989 0.16000 0.16000 0.16000 0.16001 0.16007 0.16065 0.17372 0.21763 0.21996 0.22004 0.22911 0.23208 0.23596 0.24896 0.25029 0.26480 0.29566 0.31486 0.32029 0.32514 0.33980 0.34770 0.34866 0.35195 0.35245 0.35461 0.35591 0.36742 0.38203 0.40971 0.41490 0.42061 0.43327 0.43823 0.44118 0.44582 0.45771 0.45999 0.48593 0.56124 0.62096 0.86594 RFO step: Lambda=-1.43603258D-08. 1 2 0.00133441 0.00000080 0.00000046 0.00000020 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 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 3.73719 2.39483 2.69072 2.64938 1.93178 2.76393 2.65000 1.92885 2.68754 2.68500 2.86499 2.09662 2.09083 2.66305 2.07577 2.66765 2.06219 2.67282 2.07063 2.67159 2.07109 2.06937 2.55474 2.06450 2.07366 2.23286 2.00359 2.04647 2.10355 2.06112 2.11808 2.04281 2.15325 2.08712 1.98304 1.94186 1.84775 1.87491 1.93747 1.87682 2.10139 2.09251 2.08929 2.08109 2.08275 2.11933 2.17781 2.12909 1.97628 2.09959 2.08502 2.09858 2.11887 2.07311 2.09119 2.07830 2.10116 2.10373 1.99380 2.09004 2.19911 2.14322 2.08666 2.05327 -3.13565 0.00691 0.03155 -3.10908 -0.03888 3.09985 3.07656 -0.06789 -2.24311 1.92145 -0.11241 0.86743 -1.25120 2.99813 -0.06829 3.07607 3.10539 -0.03344 -3.14084 -0.00016 -0.00017 3.14051 -3.14114 0.00538 0.00144 -3.13523 1.00881 -2.15636 -3.11877 -0.00075 -1.07135 2.04667 -0.00113 3.14060 3.14137 -0.00009 -0.00144 -3.14087 3.13513 -0.00430 0.00114 3.14142 -3.14058 -0.00031 0.00015 -3.14013 3.13956 -0.00072 0.02187 -3.12929 -3.09496 0.03706 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00007 0.00007 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00013 -0.00016 0.00002 -0.00002 0.00000 -0.00005 0.00002 -0.00007 0.00005 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00010 -0.00003 0.00002 0.00001 -0.00066 -0.00066 -0.00019 -0.00019 0.00081 0.00098 0.00034 0.00051 0.00093 0.00089 0.00087 0.00113 0.00108 0.00107 0.00033 0.00016 0.00012 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00006 -0.00005 -0.00006 0.00017 0.00024 0.00020 0.00028 0.00028 0.00035 0.00002 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00016 -0.00013 -0.00024 -0.00021 -0.00006 -0.00003 0.00003 0.00001 0.00000 0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00007 -0.00002 0.00002 -0.00001 0.00002 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00016 -0.00025 -0.00008 -0.00017 0.00009 -0.00006 0.00001 -0.00014 0.00033 0.00041 0.00033 0.00025 0.00033 0.00025 -0.00018 -0.00003 -0.00010 0.00005 -0.00008 -0.00007 0.00000 0.00002 0.00008 0.00012 -0.00002 0.00002 -0.00013 0.00024 -0.00021 0.00016 -0.00012 0.00025 0.00006 0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00007 -0.00001 -0.00011 -0.00003 -0.00006 0.00002 0.00009 0.00002 0.00003 -0.00004 0.00009 0.00017 -0.00031 -0.00022 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00012 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00012 -0.00012 0.00001 0.00000 -0.00001 -0.00012 0.00000 -0.00005 0.00004 0.00003 0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00081 -0.00090 -0.00027 -0.00036 0.00091 0.00092 0.00035 0.00037 0.00127 0.00130 0.00120 0.00138 0.00141 0.00132 0.00015 0.00013 0.00003 0.00001 -0.00007 -0.00008 0.00002 0.00001 0.00003 0.00006 -0.00006 -0.00003 0.00003 0.00049 -0.00001 0.00044 0.00016 0.00061 0.00008 0.00000 0.00009 0.00001 0.00001 0.00005 -0.00002 0.00002 -0.00013 -0.00007 -0.00005 0.00001 0.00009 0.00003 0.00005 -0.00002 -0.00007 0.00004 -0.00055 -0.00044 3.73715 2.39478 2.69072 2.64937 1.93177 2.76389 2.65012 1.92885 2.68754 2.68500 2.86502 2.09661 2.09082 2.66305 2.07577 2.66766 2.06219 2.67282 2.07062 2.67159 2.07109 2.06937 2.55475 2.06450 2.07367 2.23287 2.00357 2.04647 2.10356 2.06124 2.11796 2.04282 2.15325 2.08711 1.98292 1.94186 1.84770 1.87494 1.93751 1.87693 2.10141 2.09250 2.08928 2.08109 2.08278 2.11931 2.17784 2.12908 1.97626 2.09958 2.08502 2.09859 2.11888 2.07310 2.09120 2.07829 2.10117 2.10372 1.99374 2.09005 2.19917 2.14321 2.08667 2.05327 -3.13646 0.00600 0.03129 -3.10944 -0.03798 3.10078 3.07691 -0.06752 -2.24184 1.92275 -0.11120 0.86881 -1.24979 2.99945 -0.06814 3.07620 3.10542 -0.03343 -3.14091 -0.00024 -0.00015 3.14052 -3.14111 0.00544 0.00137 -3.13527 1.00884 -2.15587 -3.11878 -0.00031 -1.07120 2.04727 -0.00105 3.14059 3.14146 -0.00008 -0.00143 -3.14082 3.13510 -0.00428 0.00101 3.14135 -3.14064 -0.00030 0.00024 -3.14010 3.13960 -0.00074 0.02180 -3.12925 -3.09551 0.03662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004611 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.463754e-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 6 6 7 7 8 8 10 10 11 11 12 13 14 14 13 9 5 9 15 6 9 20 7 8 13 16 17 10 18 11 19 12 21 12 22 23 14 24 25 1.9776 1.2673 1.4239 1.402 1.0223 1.4626 1.4023 1.0207 1.4222 1.4208 1.5161 1.1095 1.1064 1.4092 1.0984 1.4117 1.0913 1.4144 1.0957 1.4137 1.096 1.0951 1.3519 1.0925 1.0973 -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 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 5 5 9 6 6 9 3 3 7 4 4 4 13 13 16 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 10 10 11 1 1 6 13 13 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 15 15 9 20 20 7 8 8 13 16 17 16 17 17 10 18 18 11 19 19 3 4 4 12 21 21 12 22 22 11 23 23 6 14 14 24 25 25 127.9332 114.7974 117.2542 120.5247 118.0936 121.3572 117.0445 123.3721 119.5833 113.6197 111.2604 105.8684 107.4243 111.0091 107.5341 120.401 119.8918 119.7072 119.2379 119.333 121.4285 124.7795 121.9878 113.2324 120.2975 119.4627 120.2398 121.4025 118.7807 119.8166 119.0776 120.3877 120.5346 114.2366 119.7502 125.9997 122.7977 119.5565 117.6436 -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 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 9 9 15 15 5 5 15 15 9 9 9 20 20 20 6 6 20 20 3 3 8 8 3 3 7 7 4 4 16 16 17 17 5 5 18 18 5 5 19 19 7 7 21 21 8 8 22 22 1 1 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 7 8 7 8 2 4 2 4 13 16 17 13 16 17 2 3 2 3 10 18 10 18 11 19 11 19 1 14 1 14 1 14 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 24 25 24 -179.6593 0.3957 1.8078 -178.1372 -2.2277 177.6086 176.2741 -3.8895 -128.5206 110.0907 -6.4404 49.7002 -71.6885 171.7804 -3.9125 176.246 177.9256 -1.9159 -179.9571 -0.0091 -0.0099 179.938 -179.974 0.308 0.0823 -179.6356 57.8006 -123.5501 -178.6923 -0.043 -61.3839 117.2654 -0.0648 179.9429 179.9871 -0.0052 -0.0823 -179.9584 179.6295 -0.2466 0.0655 179.9901 -179.9423 -0.0176 0.0084 -179.9161 179.8833 -0.0412 1.2529 -179.2952 -177.3284 -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 0 244.02379999999988 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-0.01178 0.00753 0.02892 -0.02158 -0.02987 -0.03508 -0.00905 0.11820 -0.07934 0.00935 0.00776 0.00845 0.00239 0.01691 0.01223 -0.00163 -0.00762 0.04678 0.02065 0.09544 0.11792 0.05498 0.06083 0.00665 0.03435 -0.04939 0.04333 0.17804 -0.22876 -0.00693 0.24953 -0.08171 0.10652 0.48878 -0.02211 -0.02619 0.14001 -0.03586 0.77918 0.23336 -0.73087 0.26200 1.75194 -0.14663 -0.00795 0.73570 -0.09139 -0.30257 0.54176 -0.02329 -0.14112 1.05801 0.77885 0.53142 -0.22403 -0.57181 -0.25962 0.15104 0.44718 0.21868 -0.25311 0.24704 0.11129 0.15688 -0.29854 0.14303 -0.27325 0.04505 -0.36672 0.13412 -0.13355 -0.27395 0.02573 -0.99298 -0.13421 -0.32642 -0.22719 -0.14281 0.00383 -0.14397 -0.54656 0.17699 -1.57393 -0.64045 -0.73899 -1.01088 -1.45114 -0.56910 0.32750 -0.08950 0.15577 0.13007 -0.06542 0.07111 0.06434 -0.16724 -0.80462 -0.58277 -0.76415 0.11741 -0.23490 -0.03700 -0.10212 0.08727 -0.64674 0.09864 0.51799 0.26506 -1.72513 3.21998 0.20173 -0.53171 -0.27316 0.22422 0.61580 0.18767 0.18526 0.10539 0.55734 -0.04023 -0.04699 -0.01603 0.00236 -0.00430 -0.06059 -0.00095 -0.07972 0.01210 -0.00032 0.02522 -0.00930 0.01107 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 N 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 25 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 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21525 0.78388 1.12431 1.27463 1.27891 0.29205 0.49975 0.44208 0.01845 0.01875 0.02984 1.13241 0.85927 0.96984 0.83372 1.25726 1.06590 1.10187 0.41506 0.20210 0.37515 1.15914 0.83111 0.81925 0.75814 0.98486 0.97420 1.15400 0.19633 0.15978 0.45049 1.15924 0.83110 0.82468 0.73834 0.91386 0.95459 1.21348 0.10483 0.13320 0.51432 1.17440 0.81407 0.76835 0.29387 0.80436 0.95607 0.81239 -0.08194 -0.19542 0.17060 1.17430 0.81422 0.73024 0.67854 0.84278 0.93139 0.87073 0.15509 0.19697 0.07713 1.17430 0.81412 0.74764 0.52905 0.91653 0.91727 0.81347 0.13337 0.15585 0.24946 1.17432 0.81409 0.75135 0.53847 0.92904 0.92512 0.78926 0.04761 0.13128 0.22174 1.17445 0.81427 0.78674 0.19460 0.85097 0.86390 0.78735 0.10239 0.06768 0.14731 1.17439 0.81414 0.75696 0.50227 0.91129 0.93454 0.77452 0.03778 0.06998 0.22727 1.17439 0.81409 0.75581 0.52642 0.91306 0.93981 0.76561 0.01103 0.11645 0.21563 1.17436 0.81417 0.75353 0.51275 0.92861 0.91120 0.78895 0.16145 -0.02060 0.23610 1.17462 0.81395 0.76902 0.46696 0.86087 0.80194 0.85535 -0.01434 0.21769 -0.00560 1.17433 0.81427 0.74738 0.58662 0.91053 0.80190 0.94761 0.10905 0.23092 0.25188 0.49721 0.20477 0.50598 0.24110 0.49541 0.21717 0.52064 0.25636 0.50391 0.19188 0.50026 0.21080 0.51929 0.25384 0.51863 0.25200 0.51984 0.24908 0.51232 0.23976 0.51263 0.24962 2.3232 2.9233 -0.0126 3.7341 -73.1184 -86.7259 -98.2580 -1.3894 -4.7326 -3.0609 12.9157 -0.6918 -12.2239 -1.3894 -4.7326 -3.0609 18.3855 17.4250 -18.6761 -22.5710 -20.3845 0.5667 1.4900 5.3081 -8.0369 -7.0526 -3773.7835 -484.5747 -604.5504 -5.6813 -78.9184 86.9498 -76.0316 26.3587 -76.8393 -760.7873 -815.7138 -192.1286 -17.7141 -23.4678 23.9299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.02379999999988 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.357071 0.000000 4.805201 2.366132 0.000000 3.311091 2.335675 2.341613 0.000000 5.948426 3.001612 1.423868 3.718213 0.000000 2.944686 2.823716 3.710372 1.462608 5.007093 0.000000 6.871528 4.400940 2.427239 4.738950 1.422187 6.135783 0.000000 6.492960 2.918649 2.504373 4.444693 1.420840 5.494750 2.456949 0.000000 3.998994 1.267290 1.401994 1.402321 2.539163 2.487814 3.771921 3.068374 0.000000 8.098891 5.397962 3.729885 6.069680 2.457022 7.424759 1.409225 2.836848 4.985517 0.000000 7.780857 4.280170 3.772746 5.840702 2.443550 6.905709 2.812471 1.411662 4.475344 2.437780 0.000000 8.511566 5.359307 4.264608 6.544098 2.842475 7.766994 2.448986 2.463982 5.279921 1.414396 1.413745 0.000000 1.977637 4.049511 4.689927 2.492917 6.025893 1.516086 7.039574 6.613598 3.635931 8.364391 8.009968 8.801830 0.000000 2.896909 5.302893 5.880055 3.605984 7.258221 2.556487 8.210685 7.899926 4.868772 9.568353 9.303670 10.068016 1.351910 0.000000 4.826597 3.243589 1.022251 2.453975 2.072039 3.913174 2.522331 3.377737 2.079234 3.928858 4.515465 4.750469 4.696823 5.774170 0.000000 3.907155 3.463916 4.331428 2.132373 5.616601 1.109486 6.713993 6.100679 3.166732 8.002508 7.496702 8.354122 2.129990 2.643179 4.486093 0.000000 3.155633 2.290906 3.865907 2.061151 4.975033 1.106419 6.249504 5.176163 2.484819 7.430450 6.557540 7.572779 2.173809 3.260060 4.323695 1.787395 0.000000 6.808595 4.909809 2.636013 4.715764 2.187759 6.170152 1.098448 3.452776 4.035759 2.174107 3.910914 3.441726 6.942731 8.018547 2.279830 6.714365 6.469975 0.000000 6.104766 2.196785 2.748972 4.167324 2.174576 4.977138 3.442452 1.091263 2.773581 3.928048 2.188648 3.457468 6.146899 7.436511 3.750142 5.574341 4.477958 4.349852 0.000000 3.553099 3.251546 2.521421 1.020702 3.940643 2.141750 4.697208 4.922564 2.120851 6.091411 6.261884 6.770923 2.761968 3.665725 2.199665 2.607029 2.980596 4.438196 4.842137 0.000000 8.879261 6.432117 4.595753 6.903967 3.445692 8.304978 2.169219 3.932542 5.922114 1.095728 3.435394 2.182235 9.180548 10.342944 4.607921 8.866125 8.391703 2.492521 5.023706 6.803539 0.000000 8.362137 4.705198 4.662062 6.547956 3.431645 7.470050 3.908431 2.164192 5.149929 3.432898 1.095975 2.177308 8.604511 9.909146 5.487072 8.045553 6.981192 5.006877 2.508527 7.079342 4.345134 0.000000 9.540723 6.372709 5.359551 7.635793 3.937535 8.843565 3.442391 3.454683 6.359088 2.183267 2.184247 1.095065 9.880837 11.154517 5.824650 9.424777 8.613781 4.346665 4.362670 7.863867 2.520165 2.515061 0.000000 3.032219 6.193913 6.695033 4.515002 8.061315 3.554459 8.958063 8.730222 5.750953 10.314412 10.117631 10.849262 2.149704 1.092486 6.528969 3.733258 4.177975 8.716056 8.287795 4.492325 11.053967 10.730797 11.929838 0.000000 3.924253 5.612631 6.223135 3.894121 7.612053 2.797874 8.568863 8.249383 5.192186 9.933639 9.660070 10.434124 2.120228 1.097333 6.115425 2.421421 3.545505 8.367706 7.770478 3.929628 10.708312 10.258618 11.523661 1.873526 0.000000 1.2972199 0.1822103 0.1759306 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 4997 LenP2D= 16797. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 8.86D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -584.676932349158 -584.597902739469 0.079029609689 -584.870235543940 -0.272332804471 -584.901147715200 -0.030912171260 -584.976642263776 -0.075494548576 -584.979797399749 -0.003155135973 -584.980369125250 -0.000571725501 -584.980418436799 -0.000049311549 -584.980421010394 -0.000002573595 -584.980421318306 -0.000000307912 -584.980421353356 -0.000000035050 -584.980421355739 -0.000000002383 -584.980421356061 -0.000000000322 -584.980421356073 -0.000000000012 -584.980421356088 -0.000000000016 -584.980421356 15 5.738364611980e+02 -2.969391995975e+03 1.004783396010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 402653184 MDV= 313221261 LenX= 313221261 LenY= 313194251 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.14033563e-01 1.15011821e+00 -4.96146547e-03 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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006220808 0.007500249 0.041216360 -0.008533313 -0.066742730 -0.004498324 -0.013460531 -0.008380296 -0.021915221 -0.003810552 -0.009849308 -0.002643742 0.019480586 0.008875084 -0.004154495 -0.003925728 -0.006663182 -0.026037014 0.001112358 -0.001386805 -0.000174767 0.006675437 -0.014719961 -0.003344996 0.010328554 0.075396632 -0.001466611 -0.005741734 0.009458954 0.002887241 -0.005233779 -0.006151974 0.000390885 -0.010675202 -0.003219690 0.002727812 -0.004820233 0.002149683 -0.008109539 0.023954299 -0.003874958 0.018118732 0.002207746 -0.002654927 0.001321272 -0.003082408 -0.002330584 0.005859577 -0.002380142 0.012114130 0.000416176 0.004037647 0.006872997 -0.000274786 -0.001218206 0.004167948 0.001108643 -0.002314502 0.001147370 -0.001018104 -0.002407034 0.003377583 0.001107914 -0.001084618 -0.003439027 -0.000132207 -0.005580709 -0.000611351 0.001649892 -0.003279669 0.002539645 0.007416694 0.003530925 -0.003575481 -0.010451392 0.075396632 0.014783750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.019939669260 -585.020000655324 -0.000060986065 -585.020000644712 0.000000010612 -585.020000834111 -0.000000189399 -585.020000910400 -0.000000076289 -585.020000915461 -0.000000005061 -585.020000915998 -0.000000000537 -585.020000916013 -0.000000000016 -585.020000916022 -0.000000000008 -585.020000916 9 5.732631159371e+02 -2.905505639647e+03 9.731257530270e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 402653184 MDV= 313221261 LenX= 313221261 LenY= 313194251 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= 13366 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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 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 V -18.736914 -14.045503 -14.036337 -10.037027 -9.976215 -9.959239 -9.955897 -9.922887 -9.908777 -9.907258 -9.902624 -9.899515 -9.895467 -0.967853 -0.872720 -0.852917 -0.777502 -0.765733 -0.705876 -0.680761 -0.673993 -0.643310 -0.580044 -0.559004 -0.542029 -0.517148 -0.503509 -0.483967 -0.454060 -0.434635 -0.428595 -0.416734 -0.395181 -0.389953 -0.385252 -0.375029 -0.365728 -0.352649 -0.339584 -0.327063 -0.317260 -0.301978 -0.298663 -0.271411 -0.255564 -0.235340 -0.227346 -0.223364 -0.218500 -0.191357 -0.057068 -0.051225 -0.036616 -0.035143 0.011210 0.013817 0.045778 0.048950 0.064472 0.087034 0.097128 0.107232 0.108818 0.115624 0.121639 0.133880 0.136739 0.141964 0.150903 0.162512 0.177612 0.187456 0.195415 0.207682 0.225081 0.227973 0.233808 0.256558 0.269951 0.275434 0.289389 0.292549 0.301167 0.307489 0.318263 0.324779 0.332206 0.334238 0.337492 0.341949 0.355085 0.363227 0.369995 0.373896 0.388536 0.394019 0.396184 0.403554 0.405296 0.414796 0.428901 0.439616 0.445015 0.458385 0.475184 0.478926 0.491311 0.508269 0.515284 0.528277 0.545008 0.571237 0.596537 0.609551 0.624804 0.628178 0.645828 0.658506 0.661464 0.707958 0.738851 0.770415 0.792570 0.806796 0.834200 0.853842 0.862032 0.912994 0.915496 0.931456 0.942575 0.963518 1.005161 1.017819 1.026716 1.065653 1.076083 1.109947 1.121739 1.141154 1.181756 1.199266 1.237238 1.289122 1.363274 1.384954 1.436035 1.491995 1.705256 7.228650 22.284902 22.351088 22.391744 22.547763 22.560032 22.584786 22.634873 22.654490 22.676820 22.772784 31.462212 31.509343 41.548878 29.117670 22.044968 22.046156 15.960067 15.958277 15.957783 15.957473 15.955792 15.954952 15.956271 15.955909 15.956241 15.954602 2.325650 2.209918 1.890830 1.156664 1.460297 1.169415 1.626833 1.607118 1.658539 1.674345 1.442589 1.514110 1.490712 1.487890 1.252784 1.199915 1.293244 1.202849 1.261779 1.458233 1.315741 1.310022 1.389972 1.404634 1.989222 1.068780 1.125615 1.432923 1.327553 0.981537 1.426621 0.742523 1.068887 1.778777 1.312053 2.275020 1.521801 1.420755 1.409366 1.588262 1.450753 1.186999 1.889313 0.466500 0.359441 0.739292 1.273265 1.386062 1.594638 1.225907 1.261093 1.520235 1.225255 1.370014 1.207874 1.422684 1.351305 1.412577 1.619033 1.840867 0.975390 1.034899 1.220192 1.345055 1.269591 1.454776 1.296359 1.405679 1.676346 1.624385 1.532559 1.556661 1.564792 1.391886 1.403187 1.546324 1.995010 1.773872 1.662328 1.773057 1.484215 1.616208 1.780676 1.624365 1.878241 1.937507 2.005251 1.569489 2.233996 2.077996 1.289175 1.484060 1.800403 1.866210 3.174918 2.032859 3.121952 2.081777 2.065948 2.149616 2.422386 2.054231 2.666505 2.251942 1.718343 2.055180 3.038090 2.263703 2.642030 2.662812 3.022960 2.684606 2.830635 2.805234 2.871492 2.974453 3.008589 2.872963 2.898752 2.902487 2.799014 2.876109 2.643935 2.631568 2.773179 2.672178 2.591611 2.705572 2.578915 2.857631 2.715572 2.917226 3.451531 3.634523 3.368804 4.994302 3.311047 57.406302 57.396675 57.394825 57.408214 57.406166 57.394126 57.391756 57.391171 57.396089 57.381194 80.071802 80.072393 105.846386 5.732631159371D+02 PT2042.600S 2018-04-20T01:40:15.000+02:00 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 25 Br O N N C C C C C C C C C C H H H H H H H H H H H 0.022098 -0.212585 -0.487304 -0.387632 0.483243 -0.471380 -0.451062 -0.322282 0.210340 -0.203136 -0.232304 -0.260544 0.059553 -0.574505 0.298020 0.252920 0.287419 0.223005 0.304212 0.288937 0.226861 0.229371 0.231080 0.247922 0.237753 0.00000 -9.95924 -9.95590 -9.92289 -9.90878 -9.90726 -9.90262 -9.89952 -9.89547 -0.96785 -0.87272 -0.85292 -0.77750 -0.76573 -0.70588 -0.68076 -0.67399 -0.64331 -0.58004 -0.55900 -0.54203 -0.51715 -0.50351 -0.48397 -0.45406 -0.43463 -0.42859 -0.41673 -0.39518 -0.38995 -0.38525 -0.37503 -0.36573 -0.35265 -0.33958 -0.32706 -0.31726 -0.30198 -0.29866 -0.27141 -0.25556 -0.23534 -0.22735 -0.22336 -0.21850 -0.19136 -0.05707 -0.05123 -0.03662 -0.03514 0.01121 0.01382 0.04578 0.04895 0.06447 0.08703 0.09713 0.10723 0.10882 0.11562 0.12164 0.13388 0.13674 0.14196 0.15090 0.16251 0.17761 0.18746 0.19542 0.20768 0.22508 0.22797 0.23381 0.25656 0.26995 0.27543 0.28939 0.29255 0.30117 0.30749 0.31826 0.32478 0.33221 0.33424 0.33749 0.34195 0.35509 0.36323 0.37000 0.37390 0.38854 0.39402 0.39618 0.40355 0.40530 0.41480 0.42890 0.43962 0.44502 0.45839 0.47518 0.47893 0.49131 0.50827 0.51528 0.52828 0.54501 0.57124 0.59654 0.60955 0.62480 0.62818 0.64583 0.65851 0.66146 0.70796 0.73885 0.77042 0.79257 0.80680 0.83420 0.85384 0.86203 0.91299 0.91550 0.93146 0.94258 0.96352 1.00516 1.01782 1.02672 1.06565 1.07608 1.10995 1.12174 1.14115 1.18176 1.19927 1.23724 1.28912 1.36327 1.38495 1.43604 1.49199 1.70526 7.22865 22.28490 22.35109 22.39174 22.54776 22.56003 22.58479 22.63487 22.65449 22.67682 22.77278 31.46221 31.50934 41.54888 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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|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|V -18.73691 -14.04550 -14.03634 -10.03703 -9.97621 -9.95924 -9.95590 -9.92289 -9.90878 -9.90726 -9.90262 -9.89952 -9.89547 -0.96785 -0.87272 -0.85292 -0.77750 -0.76573 -0.70588 -0.68076 -0.67399 -0.64331 -0.58004 -0.55900 -0.54203 -0.51715 -0.50351 -0.48397 -0.45406 -0.43463 -0.42859 -0.41673 -0.39518 -0.38995 -0.38525 -0.37503 -0.36573 -0.35265 -0.33958 -0.32706 -0.31726 -0.30198 -0.29866 -0.27141 -0.25556 -0.23534 -0.22735 -0.22336 -0.21850 -0.19136 -0.05707 -0.05123 -0.03662 -0.03514 0.01121 0.01382 0.04578 0.04895 0.06447 0.08703 0.09713 0.10723 0.10882 0.11562 0.12164 0.13388 0.13674 0.14196 0.15090 0.16251 0.17761 0.18746 0.19542 0.20768 0.22508 0.22797 0.23381 0.25656 0.26995 0.27543 0.28939 0.29255 0.30117 0.30749 0.31826 0.32478 0.33221 0.33424 0.33749 0.34195 0.35509 0.36323 0.37000 0.37390 0.38854 0.39402 0.39618 0.40355 0.40530 0.41480 0.42890 0.43962 0.44502 0.45839 0.47518 0.47893 0.49131 0.50827 0.51528 0.52828 0.54501 0.57124 0.59654 0.60955 0.62480 0.62818 0.64583 0.65851 0.66146 0.70796 0.73885 0.77042 0.79257 0.80680 0.83420 0.85384 0.86203 0.91299 0.91550 0.93146 0.94258 0.96352 1.00516 1.01782 1.02672 1.06565 1.07608 1.10995 1.12174 1.14115 1.18176 1.19927 1.23724 1.28912 1.36327 1.38495 1.43604 1.49199 1.70526 7.22865 22.28490 22.35109 22.39174 22.54776 22.56003 22.58479 22.63487 22.65449 22.67682 22.77278 31.46221 31.50934 41.54888 0.00003 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0.00021 0.00110 0.00016 0.00012 0.00016 0.00011 0.00013 0.00166 -0.00109 -0.00478 -0.00191 -0.00285 -0.00072 -0.00969 -0.00266 -0.02374 -0.01828 -0.01081 -0.01463 0.05201 -0.05610 -0.02702 -0.01423 -0.01895 -0.07739 0.03080 -0.00650 -0.03913 0.00164 -0.01886 -0.03279 0.01105 -0.12565 -0.06161 0.00575 -0.00171 0.00119 -0.00484 0.04274 0.00339 0.01302 0.00650 0.00042 -0.00390 -0.04959 0.15951 0.03559 -0.01738 -0.00568 -0.05623 0.04313 -0.00485 0.07889 0.01374 0.12633 -0.40868 -0.82605 0.29104 -0.26272 0.09889 -0.17142 -0.20039 -0.40343 0.01555 -0.13749 0.37123 -0.44704 -1.35410 -0.15036 -0.85423 -0.46540 0.89158 -0.53197 -0.26671 -0.71010 -0.31488 0.40532 0.17189 -0.54971 0.69445 -0.28254 0.05262 -0.92022 -0.16957 0.28103 -0.47730 0.01131 0.10502 -0.13741 -0.35513 -0.35770 -0.15008 0.63051 -0.07720 -0.09059 0.12549 0.62893 -0.03902 -0.19470 -0.26709 -0.20592 -0.02342 -0.20723 0.29557 -0.34709 0.97036 0.36028 -0.22892 -1.13171 0.03899 -0.28337 -2.09041 -0.40690 0.10621 -0.11237 -0.23718 -0.31023 -0.06365 0.36654 0.06743 -0.56706 -0.02930 -0.82169 -0.04350 -0.93309 -0.07551 -0.63341 0.14190 0.20808 -0.41162 -1.10799 0.08514 0.39757 -0.51479 2.73230 0.25353 -1.82317 -0.67526 0.50740 -0.91727 -0.00374 -0.14442 0.13189 0.41918 -0.02279 -0.01232 0.00392 -0.00208 0.00113 -0.05927 -0.00314 -0.09511 0.00397 0.00030 0.02002 -0.00876 0.01469 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 N 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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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 N 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|25 H 1S|2S 1.21483 0.78502 1.33682 1.34967 0.97412 0.50701 0.55379 0.20930 0.02713 0.02423 0.02034 1.13250 0.85922 0.97060 0.86007 1.28785 1.01694 1.08284 0.44707 0.22510 0.41146 1.15908 0.83119 0.81772 0.74555 0.96458 0.97411 1.19392 0.16071 0.15568 0.48966 1.15911 0.83125 0.81773 0.71016 0.94003 0.96217 1.21990 0.11230 0.15516 0.50903 1.17441 0.81412 0.76784 0.30059 0.80264 0.95597 0.80571 -0.09849 -0.19683 0.19462 1.17427 0.81423 0.73137 0.67403 0.82893 0.92048 0.90794 0.08771 0.16133 0.12564 1.17434 0.81414 0.74661 0.54395 0.91946 0.90701 0.80244 0.12539 0.14391 0.27013 1.17435 0.81411 0.75175 0.54944 0.93044 0.92548 0.77069 0.04036 0.14798 0.23767 1.17447 0.81443 0.79266 0.11168 0.85092 0.86038 0.78384 0.09004 0.05129 0.14657 1.17442 0.81417 0.75687 0.51189 0.91449 0.93133 0.75659 0.01634 0.07912 0.24246 1.17443 0.81412 0.75617 0.53228 0.91704 0.93501 0.74840 -0.00867 0.09895 0.24526 1.17440 0.81420 0.75311 0.52662 0.93488 0.90334 0.77139 0.15055 -0.01954 0.25047 1.17469 0.81397 0.76618 0.50127 0.93254 0.80493 0.73769 0.02229 0.25439 -0.07368 1.17441 0.81428 0.75322 0.59683 0.91385 0.76702 0.94288 0.11756 0.25344 0.23011 0.49946 0.21160 0.51013 0.25432 0.49804 0.21428 0.51608 0.27064 0.50570 0.18749 0.49678 0.20915 0.51625 0.25941 0.51583 0.25905 0.51579 0.25654 0.50822 0.24346 0.50780 0.25861 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 25 Br O N N C C C C C C C C C C H H H H H H H H H H H -0.002256 -0.293655 -0.492219 -0.416838 0.479402 -0.425945 -0.447367 -0.342258 0.323725 -0.197695 -0.212971 -0.259417 0.065728 -0.563598 0.288942 0.235556 0.287684 0.213275 0.306811 0.294071 0.224338 0.225114 0.227664 0.248318 0.233591 0.00000 7.00721718e-01 1.56065370e+00 -6.01088892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7811 3.9668 -1.5278 4.6089 -76.0403 -89.2315 -97.2610 2.7490 -8.1228 0.3749 11.4706 -1.7206 -9.7500 2.7490 -8.1228 0.3749 -58.9399 65.2799 -81.5856 -49.1645 20.3549 -50.5603 -16.6558 15.2271 -27.6858 0.5361 -5238.3921 -515.9857 -636.4875 266.5032 -475.7549 222.1516 22.9843 -369.7995 18.0765 -1059.3752 -1172.5763 -213.5436 37.7774 -131.4986 78.6652 0 -585.0200009 4.315E-9 1.224E-5 8.5281425,-1.2792245,-7.248918,2.0437919,-6.0391316,0.2787411 C01 [X(C10H11Br1N2O1)] 0.7007217 1.5606537 -0.6010889 @ -0.000003907 -0.000004624 -0.000011372 0.000010606 0.000030829 0.000000434 0.000005041 -0.000000621 -0.000013860 0.000056533 0.000019761 0.000024451 0.000000905 0.000003899 0.000011418 -0.000004752 -0.000025971 -0.000018018 -0.000004967 -0.000005451 0.000002506 0.000003066 0.000002827 -0.000006158 -0.000039320 -0.000037690 0.000004986 0.000000914 0.000004833 -0.000007590 -0.000003803 0.000005933 -0.000009150 0.000002504 -0.000002404 0.000002420 -0.000008809 -0.000005772 0.000019474 0.000006373 0.000003801 0.000003269 -0.000000538 -0.000001295 0.000001799 0.000002258 0.000004304 0.000006143 -0.000007291 0.000002246 -0.000001546 0.000001933 0.000000962 0.000001697 -0.000002549 -0.000000629 -0.000001261 -0.000012419 0.000001330 -0.000008575 0.000001337 0.000000883 -0.000002199 0.000000197 0.000001266 -0.000004163 0.000000288 0.000001502 -0.000003287 -0.000003845 0.000006322 0.000004863 0.000000244 -0.000006242 0.000003718 244.02379999999988 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000299399 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02379999999988 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21719.inp" -scrdir="/scratch/" chk=000299399-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 000299399 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000209 0.000052 0.059348 0.018947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.326030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.0967727258 163 375 163 50 50 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 25 25 25 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 0 244.02379999999988 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.357070 0.000000 4.805200 2.366132 0.000000 3.311091 2.335675 2.341613 0.000000 5.948425 3.001612 1.423868 3.718212 0.000000 2.944685 2.823717 3.710373 1.462609 5.007093 0.000000 6.871528 4.400940 2.427239 4.738950 1.422188 6.135784 0.000000 6.492960 2.918649 2.504372 4.444693 1.420839 5.494750 2.456948 0.000000 3.998993 1.267290 1.401994 1.402321 2.539163 2.487814 3.771921 3.068374 0.000000 8.098891 5.397962 3.729885 6.069680 2.457022 7.424759 1.409225 2.836848 4.985517 0.000000 7.780856 4.280169 3.772746 5.840701 2.443550 6.905709 2.812471 1.411662 4.475343 2.437780 0.000000 8.511566 5.359307 4.264607 6.544098 2.842475 7.766994 2.448986 2.463982 5.279921 1.414395 1.413745 0.000000 1.977636 4.049511 4.689927 2.492917 6.025893 1.516086 7.039575 6.613598 3.635931 8.364392 8.009967 8.801830 0.000000 2.896909 5.302894 5.880055 3.605985 7.258221 2.556487 8.210685 7.899927 4.868772 9.568354 9.303670 10.068017 1.351910 0.000000 4.826596 3.243589 1.022251 2.453974 2.072039 3.913174 2.522332 3.377737 2.079234 3.928858 4.515464 4.750469 4.696823 5.774170 0.000000 3.907155 3.463916 4.331428 2.132374 5.616602 1.109486 6.713994 6.100680 3.166733 8.002509 7.496702 8.354123 2.129991 2.643179 4.486093 0.000000 3.155633 2.290906 3.865907 2.061151 4.975033 1.106419 6.249504 5.176163 2.484819 7.430450 6.557540 7.572779 2.173810 3.260061 4.323694 1.787395 0.000000 6.808594 4.909809 2.636013 4.715764 2.187759 6.170152 1.098448 3.452776 4.035759 2.174108 3.910914 3.441726 6.942731 8.018547 2.279831 6.714366 6.469975 0.000000 6.104765 2.196784 2.748972 4.167323 2.174576 4.977138 3.442452 1.091264 2.773580 3.928048 2.188648 3.457468 6.146898 7.436511 3.750142 5.574341 4.477958 4.349852 0.000000 3.553098 3.251546 2.521422 1.020702 3.940643 2.141750 4.697208 4.922564 2.120851 6.091412 6.261884 6.770923 2.761968 3.665726 2.199666 2.607029 2.980596 4.438196 4.842137 0.000000 8.879261 6.432117 4.595753 6.903967 3.445692 8.304978 2.169219 3.932541 5.922114 1.095728 3.435393 2.182235 9.180548 10.342944 4.607921 8.866125 8.391703 2.492521 5.023706 6.803539 0.000000 8.362136 4.705198 4.662062 6.547955 3.431645 7.470050 3.908431 2.164192 5.149928 3.432898 1.095976 2.177308 8.604511 9.909146 5.487072 8.045553 6.981192 5.006877 2.508527 7.079342 4.345134 0.000000 9.540723 6.372709 5.359551 7.635793 3.937536 8.843566 3.442391 3.454683 6.359088 2.183267 2.184248 1.095065 9.880837 11.154518 5.824650 9.424778 8.613781 4.346665 4.362671 7.863867 2.520165 2.515062 0.000000 3.032220 6.193913 6.695033 4.515002 8.061315 3.554459 8.958064 8.730222 5.750953 10.314413 10.117631 10.849262 2.149704 1.092485 6.528969 3.733257 4.177975 8.716056 8.287795 4.492325 11.053967 10.730797 11.929839 0.000000 3.924253 5.612631 6.223135 3.894121 7.612053 2.797874 8.568864 8.249383 5.192187 9.933639 9.660069 10.434124 2.120228 1.097333 6.115425 2.421421 3.545505 8.367706 7.770478 3.929628 10.708312 10.258618 11.523662 1.873526 0.000000 C10H11BrN2O 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 0 244.02379999999988 AuxInfo=1/0/N:14,12,10,11,7,8,6,13,5,9,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:25BrO1NNC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s2s3s4;s7;s8;s10s11;s1s6;s13;s3;s6;s6;s7;s8;s4;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2972201 0.1822103 0.1759306 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= 5565 NPrTT= 28042 LenC2= 4997 LenP2D= 16797. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 8.86D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -584.731948456097 -584.598195979938 0.133752476159 -584.914777195993 -0.316581216055 -584.976639429089 -0.061862233096 -585.010522598174 -0.033883169085 -585.019295664421 -0.008773066248 -585.019936688372 -0.000641023951 -585.019967026930 -0.000030338558 -585.019971555652 -0.000004528722 -585.019971988393 -0.000000432741 -585.019972071344 -0.000000082951 -585.019972079779 -0.000000008435 -585.019972081152 -0.000000001372 -585.019972081301 -0.000000000150 -585.019972081299 0.000000000002 -585.019972081 15 5.732633234022e+02 -2.905506366813e+03 9.731262986034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=91637582. IVT= 100531 IEndB= 100531 NGot= 939524096 MDV= 850091905 LenX= 850091905 LenY= 850064895 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=91544649. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 7.24D-15 1.28D-09 XBig12= 3.75D+02 1.14D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.24D-15 1.28D-09 XBig12= 7.77D+01 2.08D+00. 75 vectors produced by pass 2 Test12= 7.24D-15 1.28D-09 XBig12= 3.90D-01 7.03D-02. 75 vectors produced by pass 3 Test12= 7.24D-15 1.28D-09 XBig12= 1.64D-04 1.80D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.28D-09 XBig12= 3.66D-08 3.00D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.28D-09 XBig12= 4.47D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 7.24D-15 1.28D-09 XBig12= 1.09D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.37D-15 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.068 31.952 106.348 15.791 -2.573 115.840 334.033 68.343 183.869 37.769 -12.872 245.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.599S 2018-04-20T01:44:40.000+02:00 -18.73693 -14.04551 -14.03631 -10.03702 -9.97620 -9.95923 -9.95590 -9.92287 -9.90878 -9.90726 -9.90262 -9.89951 -9.89548 -0.96785 -0.87272 -0.85291 -0.77748 -0.76572 -0.70585 -0.68076 -0.67400 -0.64330 -0.58004 -0.55901 -0.54202 -0.51714 -0.50350 -0.48396 -0.45405 -0.43463 -0.42858 -0.41672 -0.39518 -0.38995 -0.38526 -0.37503 -0.36572 -0.35265 -0.33957 -0.32706 -0.31726 -0.30198 -0.29864 -0.27141 -0.25552 -0.23532 -0.22734 -0.22337 -0.21850 -0.19135 -0.05705 -0.05119 -0.03662 -0.03514 0.01124 0.01383 0.04581 0.04894 0.06459 0.08706 0.09713 0.10723 0.10889 0.11564 0.12163 0.13388 0.13675 0.14197 0.15091 0.16250 0.17760 0.18745 0.19542 0.20770 0.22504 0.22800 0.23385 0.25657 0.26995 0.27536 0.28941 0.29249 0.30117 0.30750 0.31832 0.32477 0.33222 0.33422 0.33752 0.34197 0.35510 0.36325 0.37001 0.37389 0.38855 0.39402 0.39619 0.40351 0.40530 0.41482 0.42890 0.43965 0.44503 0.45836 0.47517 0.47893 0.49120 0.50827 0.51526 0.52829 0.54506 0.57128 0.59650 0.60955 0.62481 0.62821 0.64586 0.65858 0.66142 0.70796 0.73884 0.77042 0.79260 0.80681 0.83421 0.85389 0.86206 0.91300 0.91551 0.93147 0.94256 0.96352 1.00519 1.01781 1.02669 1.06570 1.07608 1.10992 1.12174 1.14115 1.18177 1.19926 1.23732 1.28910 1.36328 1.38496 1.43605 1.49201 1.70530 7.22871 22.28490 22.35111 22.39174 22.54776 22.56003 22.58479 22.63487 22.65451 22.67681 22.77278 31.46223 31.50935 41.54887 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 25 Br O N N C C C C C C C C C C H H H H H H H H H H H -0.002127 -0.293648 -0.492088 -0.416975 0.478987 -0.425916 -0.447473 -0.341950 0.323925 -0.197656 -0.212923 -0.259453 0.065575 -0.563589 0.288926 0.235551 0.287688 0.213281 0.306820 0.294050 0.224320 0.225112 0.227691 0.248316 0.233557 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 N C C C C C C C C C C -0.002127 -0.293648 -0.203162 -0.122925 0.478987 0.097323 -0.234192 -0.035130 0.323925 0.026664 0.012189 -0.031762 0.065575 -0.081716 0.00000 4.59762340e-01 3.98613332e-01 1.70791018e+00 2.14067997e+02 3.19521995e+01 1.06347750e+02 1.57905934e+01 -2.57266849e+00 1.15839688e+02 -13.4683 -5.6613 0.0005 0.0006 0.0007 3.3991 18.4465 26.8534 52.7737 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 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|A|A|A 18.4040 26.8069 52.6995 58.3985 80.0739 138.8541 179.7361 230.5187 260.5833 285.8375 333.2064 337.8202 364.4620 400.6456 407.9953 506.5153 510.5472 544.7509 590.2282 606.2703 618.5504 679.7846 695.8310 704.9721 725.3850 764.8453 831.2554 838.7708 908.7136 912.7942 927.3897 944.6988 969.2115 984.0226 998.5128 1017.9207 1027.5741 1089.3726 1116.1073 1149.8277 1171.8843 1189.7465 1207.0439 1235.2620 1266.5005 1321.2316 1335.6487 1384.4803 1408.4830 1427.9136 1458.8779 1478.5487 1488.5246 1518.1854 1600.6373 1616.4308 1642.3355 1644.5725 2969.6079 3042.9995 3101.3085 3106.1182 3131.1203 3142.8072 3164.7147 3194.7425 3221.8850 3525.5841 3554.0864 5.7098 6.3931 4.3017 7.4305 5.6436 3.9568 4.5965 2.9171 4.3319 3.7395 2.4195 5.3422 4.5334 1.7077 2.9173 3.2447 2.8348 5.1351 1.2409 4.9472 5.0800 1.1087 1.9908 10.6582 5.4872 1.6997 5.2403 1.2772 1.7451 1.4297 1.3530 3.2678 1.3473 6.0314 1.3021 2.6852 2.2021 1.5948 3.3625 2.7032 1.0509 1.1126 1.8985 1.2017 2.2038 1.4307 1.2764 5.7260 1.1723 2.3300 1.0760 1.8389 2.3487 2.2439 5.6665 5.7753 5.3714 4.7025 1.0635 1.0962 1.0644 1.0884 1.0866 1.0933 1.0998 1.0949 1.1128 1.0761 1.0775 0.0011 0.0027 0.0070 0.0149 0.0213 0.0449 0.0875 0.0913 0.1733 0.1800 0.1583 0.3592 0.3548 0.1615 0.2861 0.4905 0.4354 0.8978 0.2547 1.0714 1.1452 0.3019 0.5679 3.1209 1.7011 0.5858 2.1334 0.5294 0.8490 0.7018 0.6856 1.7183 0.7457 3.4409 0.7649 1.6393 1.3700 1.1151 2.4679 2.1057 0.8503 0.9279 1.6297 1.0804 2.0828 1.4715 1.3416 6.4666 1.3702 2.7990 1.3492 2.3686 3.0661 3.0472 8.5537 8.8908 8.5361 7.4935 5.5259 5.9808 6.0315 6.1866 6.2766 6.3624 6.4897 6.5844 6.8060 7.8805 8.0192 0.2831 0.7913 2.2774 2.3571 7.6494 1.8559 3.3791 0.4794 9.1136 6.7425 4.1344 0.9360 13.8991 27.8221 0.2289 2.1092 84.6545 22.1261 124.4869 2.5414 1.7143 0.9115 50.1417 11.9076 1.5670 96.4141 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