Gaussian 09 GINC-KIMIK2078 CBGUSER 000274841 EM64L-G09RevD.01 9-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 221.99509999999987 0 1 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15754.inp" -scrdir="/scratch/" chk=000274841.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 000274841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 11 4 4 12 6 7 10 8 13 9 14 11 16 11 17 12 15 18 1.9081 1.2186 1.2215 1.4727 1.4078 1.4055 1.4677 1.3958 1.0914 1.3975 1.0912 1.3981 1.0922 1.3966 1.0922 1.3418 1.104 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 5 5 8 5 5 9 6 6 11 7 7 11 5 5 12 1 1 8 4 4 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 12 12 7 10 10 8 13 13 9 14 14 11 16 16 11 17 17 12 15 15 8 9 9 10 18 18 125.1534 116.5779 118.2686 119.5938 118.8959 121.5081 120.3319 120.1608 119.5057 120.3249 120.2202 119.4513 119.1479 120.0655 120.7864 119.1684 119.9953 120.8363 123.8481 115.8831 120.2665 119.2571 119.3139 121.4289 121.244 113.5355 125.2181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 5 5 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 10 18 10 18 8 13 8 13 9 14 9 14 12 15 12 15 11 16 11 16 11 17 11 17 1 9 1 9 1 8 1 8 4 18 4 18 179.045 -1.5047 -0.9418 178.5085 -0.7262 179.7374 179.8081 0.2717 0.2936 -179.0175 179.7449 0.4338 -148.1595 31.3047 32.3854 -148.1504 0.6137 -179.5283 -179.8469 0.0111 0.24 -179.7952 179.5564 -0.4788 179.8058 -0.071 -0.0511 -179.9278 179.7678 -0.3555 -0.1968 179.6799 -179.9418 0.6751 0.6164 -178.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3249 LenP2D= 11532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.47D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00731 0.01756 0.01840 0.01978 0.02045 0.02066 0.02094 0.02114 0.02125 0.02127 0.02132 0.02173 0.02782 0.09841 0.15215 0.15978 0.15997 0.16001 0.16003 0.16393 0.17990 0.19844 0.22006 0.22556 0.23008 0.24134 0.24699 0.25040 0.25151 0.25571 0.33158 0.33536 0.34333 0.34564 0.34582 0.34649 0.34720 0.36075 0.41372 0.41665 0.44793 0.45597 0.46113 0.46241 0.55190 0.67832 0.95340 RFO step: Lambda=-3.65967013D-07. 1 2 0.00039566 0.00000019 0.00000067 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.69348 2.45191 2.44648 2.75749 2.69285 2.69560 2.76504 2.66214 2.07131 2.65729 2.06917 2.66663 2.06592 2.67331 2.06630 2.57681 2.07693 2.06107 2.16835 2.02555 2.08928 2.06414 2.06477 2.15428 2.11874 2.08426 2.08019 2.11153 2.10131 2.07035 2.07360 2.10454 2.10504 2.08084 2.10284 2.09950 2.21162 2.04815 2.02341 2.08530 2.08037 2.11752 2.10360 1.95792 2.22167 3.14066 -0.00090 -0.00058 3.14104 -0.00021 -3.14157 -3.14109 0.00074 0.00020 -3.14124 3.14104 -0.00041 -3.13999 0.00210 0.00236 -3.13874 0.00009 3.14147 3.14145 -0.00035 -0.00007 -3.14149 3.14138 -0.00005 -3.14144 0.00006 0.00036 -3.14133 3.14143 -0.00006 -0.00033 3.14136 -3.14097 0.00059 0.00013 -3.14150 0.00008 0.00005 0.00017 0.00022 -0.00001 0.00002 0.00010 0.00005 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00013 -0.00004 -0.00009 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00012 -0.00004 0.00016 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00001 0.00022 -0.00014 -0.00010 0.00062 0.00000 0.00002 0.00029 0.00003 0.00002 0.00010 0.00003 0.00009 0.00003 0.00000 0.00003 -0.00011 -0.00003 0.00001 0.00028 -0.00003 -0.00025 0.00003 0.00018 -0.00021 -0.00006 0.00008 -0.00003 0.00002 -0.00006 0.00004 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00044 0.00012 0.00031 -0.00001 0.00004 -0.00003 -0.00007 0.00007 0.00000 -0.00019 -0.00012 -0.00010 -0.00003 -0.00009 0.00006 0.00009 0.00025 0.00001 0.00012 -0.00018 -0.00008 0.00131 0.00096 0.00151 0.00115 0.00017 0.00020 0.00001 0.00004 -0.00001 0.00016 -0.00012 0.00005 -0.00029 -0.00017 -0.00032 -0.00019 0.00021 0.00009 0.00004 -0.00008 -0.00010 -0.00018 0.00025 0.00017 0.00030 0.00014 0.00025 0.00035 -0.00003 0.00004 0.00011 0.00008 0.00002 0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00003 -0.00007 -0.00007 -0.00002 0.00023 -0.00011 -0.00013 -0.00001 -0.00020 0.00021 0.00006 0.00004 -0.00011 0.00000 0.00016 -0.00016 -0.00010 0.00011 0.00000 -0.00005 -0.00003 0.00008 0.00006 -0.00005 0.00000 -0.00011 0.00000 0.00010 -0.00046 -0.00048 0.00094 0.00039 0.00009 0.00005 -0.00025 0.00047 0.00007 0.00013 -0.00027 -0.00044 -0.00027 -0.00008 0.00008 -0.00159 -0.00169 -0.00194 -0.00204 -0.00025 -0.00020 0.00015 0.00020 0.00019 0.00008 0.00003 -0.00008 0.00001 -0.00001 -0.00003 -0.00006 0.00001 0.00004 0.00012 0.00015 -0.00028 0.00007 -0.00018 0.00017 0.00051 0.00001 0.00015 0.00097 -0.00003 0.00005 0.00040 0.00012 0.00004 0.00013 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00017 -0.00010 -0.00001 0.00051 -0.00014 -0.00037 0.00002 -0.00002 0.00000 0.00001 0.00013 -0.00013 0.00002 0.00010 -0.00011 -0.00004 0.00007 -0.00002 -0.00007 -0.00004 0.00011 -0.00038 0.00007 0.00031 -0.00011 0.00004 0.00008 -0.00053 -0.00041 0.00094 0.00020 -0.00003 -0.00005 -0.00028 0.00037 0.00013 0.00022 -0.00002 -0.00043 -0.00015 -0.00027 0.00000 -0.00027 -0.00073 -0.00043 -0.00089 -0.00008 -0.00001 0.00017 0.00023 0.00018 0.00024 -0.00009 -0.00003 -0.00028 -0.00018 -0.00035 -0.00025 0.00023 0.00013 0.00017 0.00007 -0.00038 -0.00011 0.00007 0.00034 3.69399 2.45192 2.44662 2.75846 2.69282 2.69565 2.76545 2.66226 2.07135 2.65741 2.06920 2.66667 2.06594 2.67334 2.06630 2.57663 2.07683 2.06105 2.16887 2.02541 2.08891 2.06415 2.06475 2.15428 2.11875 2.08438 2.08006 2.11154 2.10140 2.07024 2.07356 2.10461 2.10501 2.08077 2.10280 2.09961 2.21124 2.04823 2.02372 2.08519 2.08040 2.11759 2.10307 1.95751 2.22261 3.14087 -0.00092 -0.00063 3.14076 0.00016 -3.14144 -3.14086 0.00072 -0.00023 -3.14140 3.14077 -0.00041 -3.14027 0.00137 0.00192 -3.13963 0.00001 3.14146 -3.14157 -0.00012 0.00011 -3.14125 3.14129 -0.00007 3.14147 -0.00013 0.00001 -3.14158 -3.14153 0.00007 -0.00016 3.14144 -3.14135 0.00048 0.00020 -3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000048 0.001441 0.000396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.888156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 11 4 4 12 6 7 10 8 13 9 14 11 16 11 17 12 15 18 1.9545 1.2975 1.2946 1.4592 1.425 1.4264 1.4632 1.4087 1.0961 1.4062 1.095 1.4111 1.0932 1.4147 1.0934 1.3636 1.0991 1.0907 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 7 5 5 8 5 5 9 6 6 11 7 7 11 5 5 12 1 1 8 4 4 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 12 12 7 10 10 8 13 13 9 14 14 11 16 16 11 17 17 12 15 15 8 9 9 10 18 18 124.2374 116.0555 119.7071 118.2663 118.3027 123.431 121.3948 119.4192 119.186 120.9816 120.3961 118.6224 118.8088 120.5815 120.6097 119.2236 120.484 120.2923 126.7165 117.3506 115.9329 119.479 119.1962 121.3249 120.5272 112.1807 127.2921 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 14 14 6 6 16 16 7 7 17 17 5 5 15 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 10 18 10 18 8 13 8 13 9 14 9 14 12 15 12 15 11 16 11 16 11 17 11 17 1 9 1 9 1 8 1 8 4 18 4 179.9467 -0.0515 -0.0335 179.9683 -0.0121 -179.9988 -179.971 0.0424 0.0115 -179.98 179.9681 -0.0234 -179.9085 0.1201 0.135 -179.8364 0.0049 179.9931 -180.0084 -0.0202 -0.0038 -179.9944 179.9878 -0.0027 180.0089 0.0032 0.0207 -179.985 -180.0094 -0.0037 -0.0188 179.9869 -179.964 0.0338 0.0077 -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 0 221.99509999999987 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.242283 0.000000 8.909955 2.165853 0.000000 8.458383 1.218586 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21378 0.79147 0.94328 1.37230 1.35376 0.16207 0.52316 0.54107 0.00762 0.02466 0.01813 1.13261 0.85893 0.98255 0.91280 1.21237 1.09073 1.04445 0.33069 0.27832 0.34547 1.13260 0.85895 0.98108 0.91029 1.34084 0.96605 1.04440 0.41979 0.20748 0.33860 1.15951 0.83061 0.90751 0.52942 1.03040 0.97146 0.98349 0.17219 0.04212 0.25932 1.17433 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-27.2101 -7.2719 -890.5385 -823.5836 -94.2841 32.2181 -5.9918 15.5210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.99509999999987 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.472866 0.000000 9.026584 2.291218 0.000000 8.587397 1.297495 1.294619 0.000000 4.785635 4.866439 4.253153 3.844731 0.000000 4.234703 6.065391 5.022579 4.919309 1.424993 0.000000 4.235008 5.275004 5.234091 4.522178 1.426448 2.447568 0.000000 2.919904 7.322095 6.419423 6.237734 2.471165 1.408744 2.834888 0.000000 2.918704 6.673495 6.583116 5.923087 2.465185 2.825562 1.406175 2.463366 0.000000 6.247700 3.589493 2.793850 2.451532 1.463199 2.479661 2.544699 3.786993 3.824806 0.000000 1.954505 7.566017 7.074749 6.643623 2.831143 2.427287 2.433302 1.411121 1.414655 4.293282 0.000000 7.179430 2.340084 2.382785 1.459201 2.527054 3.773346 3.065852 4.989029 4.469350 1.363587 5.251503 0.000000 5.085906 6.173893 4.746141 4.929918 2.183216 1.096090 3.442792 2.166087 3.921649 2.677983 3.419424 4.041351 0.000000 5.075012 4.726367 5.154427 4.217634 2.194141 3.447978 1.094960 3.929717 2.156712 2.800293 3.419481 2.798191 4.359668 0.000000 6.791703 3.882580 2.390137 2.599334 2.196945 2.658400 3.504137 4.065948 4.661983 1.099064 4.869798 2.092392 2.385274 3.882780 0.000000 3.026720 8.239932 7.133309 7.096869 3.461837 2.178720 3.928118 1.093239 3.453585 4.657864 2.181162 5.931919 2.499499 5.022914 4.743677 0.000000 3.017421 7.206629 7.397402 6.608636 3.457180 3.918968 2.175532 3.451044 1.093437 4.716326 2.181132 5.152930 5.015047 2.485468 5.633896 4.353028 0.000000 7.157862 2.445832 3.296752 2.126148 2.915204 4.309922 2.922897 5.342443 4.289608 2.202517 5.316894 1.090669 4.792159 2.281090 3.117737 6.369405 4.764105 0.000000 3.4671693 0.1867965 0.1772472 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3242 LenP2D= 11472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.34D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -525.978202689692 -525.971049964116 0.007152725577 -526.224072440758 -0.253022476642 -526.180624096993 0.043448343765 -526.239154113683 -0.058530016690 -526.261214002152 -0.022059888469 -526.261620285506 -0.000406283354 -526.261718977287 -0.000098691781 -526.261731906809 -0.000012929522 -526.261732201855 -0.000000295045 -526.261732312307 -0.000000110452 -526.261732320406 -0.000000008099 -526.261732320898 -0.000000000491 -526.261732320971 -0.000000000074 -526.261732320995 -0.000000000023 -526.261732321 15 5.157686596351e+02 -2.397112066962e+03 7.679836686811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 402653184 MDV= 362872520 LenX= 362872520 LenY= 362854390 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.59278920e+00 2.15875107e-02 -1.58208644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018431725 -0.002554969 0.000871771 -0.060630182 -0.076832349 0.027447395 -0.025627191 0.088250129 -0.030987273 0.076230648 -0.008709528 0.002159326 -0.014028650 0.002809201 -0.001079289 -0.000841065 0.006533359 -0.001805265 -0.000637931 -0.008310001 0.000742609 0.004926259 0.010963254 0.003087393 -0.000114667 -0.012700657 -0.002039457 0.011348909 0.015760736 -0.004738237 0.000144800 0.001175930 0.000464865 -0.002808934 -0.014591395 0.003037091 -0.001429299 0.002342786 0.000228560 -0.001212788 -0.001772821 -0.001546388 -0.003759422 -0.003777773 0.004215389 0.001273696 0.000250741 0.000213951 0.001253492 -0.000539087 -0.000345876 -0.002519400 0.001702442 0.000073436 0.088250129 0.022494156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.279972456121 -526.280047511772 -0.000075055651 -526.280040220215 0.000007291557 -526.280048166378 -0.000007946162 -526.280048922055 -0.000000755677 -526.280049130715 -0.000000208660 -526.280049142006 -0.000000011291 -526.280049142200 -0.000000000193 -526.280049142267 -0.000000000067 -526.280049142266 0.000000000001 -526.280049142 10 5.150259837158e+02 -2.377248352661e+03 7.585816676483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 402653184 MDV= 362872520 LenX= 362872520 LenY= 362854390 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= 8911 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 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 -18.798373 -18.797529 -14.209552 -9.995316 -9.975959 -9.962567 -9.961955 -9.952285 -9.951829 -9.951428 -9.950785 -1.105583 -0.950187 -0.834350 -0.794946 -0.769856 -0.722590 -0.717073 -0.647405 -0.597684 -0.571650 -0.530162 -0.503259 -0.484923 -0.466439 -0.456106 -0.448114 -0.435557 -0.418307 -0.414720 -0.383927 -0.382876 -0.353203 -0.344614 -0.329699 -0.282432 -0.277302 -0.270771 -0.265513 -0.255339 -0.238643 -0.236620 -0.148381 -0.086831 -0.078743 -0.067952 -0.021741 0.029489 0.039536 0.044955 0.056221 0.069240 0.070436 0.080194 0.110464 0.123588 0.137059 0.144252 0.160867 0.166138 0.188092 0.195720 0.212773 0.232767 0.248346 0.267752 0.273474 0.276050 0.289797 0.291144 0.305797 0.321167 0.322708 0.342685 0.351821 0.358072 0.358691 0.367805 0.377874 0.385674 0.390476 0.400417 0.407107 0.435842 0.444110 0.445970 0.462273 0.479993 0.509446 0.514866 0.524543 0.543784 0.559240 0.584031 0.612505 0.630176 0.651421 0.670719 0.692598 0.716860 0.724935 0.735624 0.769737 0.804335 0.865408 0.883241 0.899229 0.921610 0.932080 0.962571 1.010327 1.070310 1.097655 1.141099 1.245693 1.268159 1.329727 1.371798 1.418337 1.537478 1.721720 7.462707 22.229261 22.430392 22.512735 22.525395 22.582590 22.663553 22.679752 22.734493 31.295892 41.447603 41.542214 29.117215 29.117139 22.047580 15.957441 15.954316 15.955208 15.953722 15.954380 15.954725 15.954610 15.954693 2.488311 2.813771 1.409466 1.400189 1.309094 1.607802 1.574449 1.877678 1.438961 1.647624 1.741894 1.184340 2.019316 1.716163 1.618382 1.397253 1.951191 1.205263 1.619389 1.355659 0.935838 1.340363 1.368585 1.009592 0.993043 0.760389 1.145793 2.458683 2.387117 1.247122 2.569244 2.129770 1.848036 1.474972 1.445143 1.662410 0.316777 0.314229 0.374601 2.536513 1.199790 1.609519 1.380799 1.920968 1.678809 1.505051 1.343645 1.819165 1.100467 1.585505 1.965556 1.702300 1.288491 1.669168 1.309174 1.975451 1.338051 1.370249 1.358011 1.306613 1.454458 1.697094 1.755752 2.096765 2.218619 1.461948 1.493958 1.961548 1.725485 1.521157 2.360455 1.492286 2.134663 1.120750 2.110157 1.452255 2.132246 2.000439 2.313389 2.239350 2.549008 2.573737 3.115127 2.644885 2.008490 2.007752 2.647010 2.228294 2.370353 2.404950 1.951192 2.452555 2.284357 2.622287 2.928360 2.744040 2.998924 2.847723 2.966430 3.043954 2.992662 2.827132 2.573974 2.822082 2.696932 3.325905 2.895141 2.944459 4.887598 5.326638 3.359971 57.403200 57.399803 57.402578 57.406781 57.398583 57.397936 57.395477 57.379957 80.068791 105.852067 105.839717 5.150259837158D+02 PT846.600S Fri Mar 9 13:38:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N C C C C C C C C H H H H H H 0.048691 -0.188918 -0.200068 0.113972 0.436399 -0.372255 -0.369252 -0.176829 -0.179707 -0.240544 -0.223591 -0.228023 0.254378 0.253425 0.275672 0.259064 0.258384 0.279201 0.00000 -9.96257 -9.96196 -9.95228 -9.95183 -9.95143 -9.95078 -1.10558 -0.95019 -0.83435 -0.79495 -0.76986 -0.72259 -0.71707 -0.64740 -0.59768 -0.57165 -0.53016 -0.50326 -0.48492 -0.46644 -0.45611 -0.44811 -0.43556 -0.41831 -0.41472 -0.38393 -0.38288 -0.35320 -0.34461 -0.32970 -0.28243 -0.27730 -0.27077 -0.26551 -0.25534 -0.23864 -0.23662 -0.14838 -0.08683 -0.07874 -0.06795 -0.02174 0.02949 0.03954 0.04496 0.05622 0.06924 0.07044 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21536 0.78704 0.93035 1.37397 1.35208 0.16759 0.52890 0.54651 0.00747 0.02480 0.01788 1.13278 0.85882 0.99179 0.93775 1.16906 1.07642 1.03348 0.34278 0.29774 0.37463 1.13276 0.85884 0.98983 0.93572 1.33898 0.89410 1.05350 0.44592 0.20224 0.37666 1.15967 0.83055 0.90080 0.60827 1.00267 0.94494 0.96446 0.15705 0.02120 0.31120 1.17435 0.81399 0.75761 0.41586 0.90388 0.91965 0.78433 -0.12178 -0.35148 0.21191 1.17441 0.81401 0.75730 0.55918 0.92107 0.93754 0.74299 0.08062 0.14293 0.23680 1.17439 0.81400 0.75480 0.56493 0.92474 0.93214 0.75005 0.10798 0.10441 0.22916 1.17439 0.81408 0.75539 0.53144 0.92821 0.92339 0.76530 0.01455 0.06245 0.21621 1.17439 0.81407 0.75684 0.52192 0.91409 0.93677 0.76363 -0.04673 0.12113 0.21849 1.17443 0.81396 0.76473 0.53411 0.92313 0.96827 0.70658 0.01484 0.14382 0.21258 1.17456 0.81400 0.75254 0.66478 0.76846 0.94643 0.79963 -0.01823 0.04995 0.26541 1.17439 0.81411 0.76426 0.49365 0.79083 0.96590 0.83010 -0.00422 0.13049 0.23277 0.51306 0.23900 0.51482 0.24835 0.50479 0.21728 0.51124 0.22843 0.51118 0.23020 0.50896 0.21810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N C C C C C C C C H H H H H H 0.048054 -0.215246 -0.228537 0.099181 0.491671 -0.366843 -0.356582 -0.185411 -0.174602 -0.256448 -0.217522 -0.192295 0.247933 0.236828 0.277925 0.260333 0.258622 0.272940 0.00000 1.94519957e+00 -7.66326340e-02 -9.70407423e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9442 -0.1948 -0.0025 4.9480 -107.8654 -71.1254 -80.9553 1.8328 0.0553 0.7241 -21.2167 15.5233 5.6934 1.8328 0.0553 0.7241 -5.6479 9.4596 1.1268 -24.1777 6.5728 1.0913 -57.8029 2.8591 0.4768 2.4483 -5541.0438 -412.2118 -92.8720 18.6692 -4.3068 46.8025 -8.2908 -1.0310 -14.8370 -929.0879 -849.7782 -98.7609 -5.7197 -0.0027 13.2844 0 -526.2800491 8.477E-9 9.694E-5 -15.7740877,11.5411791,4.2329086,1.3626338,0.0411458,0.5383799 C01[X(C8H6Br1N1O2)] 1.9451996 -0.0766326 -0.0009704 @ 0.000079842 -0.000005906 -0.000004556 0.000014949 -0.000077766 0.000003473 0.000046750 0.000188222 0.000022934 -0.000275742 -0.000030870 -0.000020774 0.000104961 -0.000029513 -0.000017458 -0.000070599 -0.000033949 0.000013280 -0.000048245 0.000009375 0.000029569 0.000060261 0.000028505 -0.000009602 0.000059661 -0.000036025 -0.000003501 -0.000269144 0.000122449 -0.000016461 -0.000108868 0.000002459 0.000000750 0.000474374 -0.000101514 -0.000020775 0.000013134 0.000016263 -0.000004649 0.000006165 -0.000013713 -0.000008465 0.000016861 -0.000018588 0.000018031 0.000009443 -0.000005663 0.000004951 -0.000012279 -0.000005025 -0.000001881 -0.000101526 -0.000008740 0.000015135 221.99509999999987 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274841 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.99509999999987 0 1 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24423.inp" -scrdir="/scratch/" chk=000274841-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 000274841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000469 0.000098 0.006498 0.001918 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.592680e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.3606554336 133 307 133 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.99509999999987 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.472866 0.000000 9.026584 2.291218 0.000000 8.587397 1.297495 1.294619 0.000000 4.785635 4.866440 4.253154 3.844731 0.000000 4.234703 6.065392 5.022579 4.919309 1.424993 0.000000 4.235007 5.275005 5.234091 4.522178 1.426447 2.447567 0.000000 2.919904 7.322096 6.419423 6.237734 2.471165 1.408744 2.834888 0.000000 2.918703 6.673496 6.583116 5.923087 2.465184 2.825561 1.406175 2.463366 0.000000 6.247700 3.589493 2.793850 2.451532 1.463199 2.479661 2.544699 3.786993 3.824806 0.000000 1.954504 7.566017 7.074749 6.643623 2.831143 2.427286 2.433302 1.411121 1.414655 4.293282 0.000000 7.179430 2.340084 2.382785 1.459201 2.527054 3.773346 3.065852 4.989030 4.469350 1.363587 5.251503 0.000000 5.085906 6.173893 4.746142 4.929918 2.183217 1.096090 3.442792 2.166087 3.921649 2.677984 3.419423 4.041351 0.000000 5.075011 4.726368 5.154428 4.217634 2.194141 3.447978 1.094960 3.929717 2.156712 2.800293 3.419481 2.798191 4.359668 0.000000 6.791703 3.882580 2.390137 2.599335 2.196946 2.658400 3.504137 4.065948 4.661982 1.099064 4.869797 2.092392 2.385274 3.882780 0.000000 3.026719 8.239932 7.133310 7.096869 3.461837 2.178720 3.928117 1.093239 3.453584 4.657864 2.181162 5.931920 2.499499 5.022914 4.743677 0.000000 3.017421 7.206629 7.397402 6.608636 3.457180 3.918968 2.175532 3.451044 1.093437 4.716327 2.181133 5.152930 5.015047 2.485468 5.633896 4.353028 0.000000 7.157862 2.445832 3.296752 2.126148 2.915204 4.309921 2.922898 5.342444 4.289608 2.202517 5.316894 1.090669 4.792159 2.281090 3.117737 6.369405 4.764105 0.000000 C8H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.99509999999987 AuxInfo=1/0/N:6,7,8,9,10,12,5,11,1,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18BrO1O1NC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s5;s1s8s9;s4s10;s6;s7;s10;s8;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 3.4671697 0.1867965 0.1772472 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= 3486 NPrTT= 17833 LenC2= 3242 LenP2D= 11472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 8.34D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -525.988655937267 -525.924632727919 0.064023209349 -526.237851135062 -0.313218407143 -526.188873266823 0.048977868238 -526.214585648075 -0.025712381252 -526.279059791010 -0.064474142935 -526.279780019266 -0.000720228256 -526.280000095552 -0.000220076286 -526.280035600667 -0.000035505114 -526.280036955675 -0.000001355008 -526.280037168378 -0.000000212703 -526.280037195202 -0.000000026824 -526.280037197237 -0.000000002035 -526.280037197496 -0.000000000259 -526.280037197531 -0.000000000036 -526.280037197522 0.000000000010 -526.280037198 16 5.150259762808e+02 -2.377248401643e+03 7.585817327313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983866. IVT= 73465 IEndB= 73465 NGot= 939524096 MDV= 899743216 LenX= 899743216 LenY= 899725086 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40916028. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 1.16D+03 3.08D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 4.72D+02 5.65D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 2.32D+00 3.52D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 4.15D-03 1.17D-02. 46 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 6.23D-07 1.31D-04. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 5.56D-11 1.50D-06. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 5.94D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.263 8.667 110.193 -0.004 -0.008 41.525 569.213 49.337 289.860 -0.037 -0.073 58.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.200S Fri Mar 9 13:40:42 2018 -18.79837 -18.79753 -14.20955 -9.99532 -9.97596 -9.96257 -9.96195 -9.95228 -9.95183 -9.95143 -9.95078 -1.10558 -0.95019 -0.83435 -0.79495 -0.76986 -0.72259 -0.71707 -0.64740 -0.59768 -0.57165 -0.53016 -0.50326 -0.48492 -0.46644 -0.45611 -0.44811 -0.43556 -0.41831 -0.41472 -0.38393 -0.38287 -0.35320 -0.34461 -0.32970 -0.28243 -0.27730 -0.27077 -0.26551 -0.25534 -0.23864 -0.23662 -0.14838 -0.08683 -0.07874 -0.06795 -0.02174 0.02949 0.03958 0.04499 0.05623 0.06924 0.07044 0.08019 0.11047 0.12359 0.13706 0.14425 0.16087 0.16614 0.18809 0.19572 0.21278 0.23277 0.24834 0.26775 0.27347 0.27605 0.28979 0.29116 0.30579 0.32116 0.32270 0.34268 0.35182 0.35807 0.35870 0.36779 0.37786 0.38566 0.39047 0.40041 0.40710 0.43584 0.44411 0.44595 0.46227 0.47998 0.50944 0.51485 0.52455 0.54378 0.55924 0.58403 0.61250 0.63017 0.65141 0.67072 0.69259 0.71686 0.72492 0.73561 0.76974 0.80433 0.86541 0.88324 0.89922 0.92161 0.93210 0.96257 1.01031 1.07033 1.09767 1.14110 1.24570 1.26816 1.32972 1.37178 1.41833 1.53748 1.72173 7.46272 22.22926 22.43039 22.51274 22.52540 22.58259 22.66355 22.67975 22.73449 31.29590 41.44760 41.54221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N C C C C C C C C H H H H H H 0.048073 -0.215249 -0.228540 0.099181 0.491723 -0.366847 -0.356647 -0.185443 -0.174549 -0.256473 -0.217555 -0.192282 0.247942 0.236825 0.277946 0.260337 0.258609 0.272948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N C C C C C C C C 0.048073 -0.215249 -0.228540 0.099181 0.491723 -0.118905 -0.119822 0.074894 0.084060 0.021473 -0.217555 0.080666 0.00000 1.94656749e+00 -2.43344106e-02 9.22827009e-04 2.79263298e+02 8.66718205e+00 1.10192798e+02 -4.28753173e-03 -8.31147370e-03 4.15245448e+01 -6.6122 -2.3964 0.0002 0.0007 0.0008 3.7458 40.4953 52.3196 77.6686 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 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 40.4948 52.3184 77.6614 138.5660 174.0056 189.9565 215.7858 315.2857 341.7723 384.7276 406.8623 500.0603 525.4058 621.0916 625.7523 657.9634 691.9290 724.9605 827.5943 831.9198 841.2246 861.0437 936.4180 960.8188 973.7605 995.8119 1006.5275 1061.9869 1113.7823 1186.8918 1203.6787 1223.5680 1254.7779 1291.3835 1309.8141 1370.5839 1383.6715 1404.3116 1476.2349 1562.6958 1595.7196 1635.3378 3119.2754 3140.0556 3148.6325 3174.3720 3178.1765 3200.4686 6.8780 9.5760 9.6916 4.8681 3.4994 16.0675 7.9172 6.3473 3.7662 7.6729 2.8155 2.6987 5.3918 8.4522 7.0123 5.4165 8.3058 3.5705 1.2877 1.5540 4.9885 1.6917 5.7100 1.3345 1.3795 4.5401 1.2719 2.7272 1.4342 1.4469 1.5979 2.2300 2.3275 1.6454 1.4272 4.1485 4.6979 3.5326 2.4265 6.9909 5.9633 5.6862 1.0894 1.0903 1.0889 1.0961 1.0964 1.0954 0.0066 0.0154 0.0344 0.0551 0.0624 0.3416 0.2172 0.3717 0.2592 0.6691 0.2746 0.3976 0.8769 1.9210 1.6178 1.3816 2.3429 1.1056 0.5196 0.6337 2.0799 0.7390 2.9500 0.7259 0.7707 2.6526 0.7592 1.8122 1.0482 1.2009 1.3640 1.9671 2.1591 1.6167 1.4426 4.5915 5.2993 4.1047 3.1156 10.0585 8.9464 8.9595 6.2450 6.3341 6.3606 6.5076 6.5248 6.6106 0.8484 1.5767 3.8444 2.9107 0.0003 1.0116 0.8687 4.8772 0.0576 8.7775 0.0086 31.3830 1.9415 0.3465 0.3311 0.2617 21.4127 0.2659 1.0822 86.2463 7.8605 2.4822 42.6837 3.8716 0.5601 60.6463 47.7438 83.9612 11.6521 192.8397 156.5760 211.0939 34.6450 2.9502 6.0719 33.1999 117.7417 14.0766 80.1795 6.1554 147.1283 170.7095 0.2478 4.0462 3.5680 5.3120 1.2690 11.2941 35 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.37 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.35 0.00 0.00 0.06 0.00 0.00 -0.30 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.53 0.00 0.00 -0.19 0.00 0.00 0.22 0.00 0.00 -0.42 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 0.53 0.00 0.00 0.10 0.00 0.00 -0.20 0.00 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 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