Gaussian 09 GINC-KIMIK2080 CBGUSER 000089599 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.9962999999999 0 1 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12876.inp" -scrdir="/scratch/" chk=000089599.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000089599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 6 10 4 5 6 7 10 8 11 12 13 9 14 9 15 16 1.944 1.1596 1.3948 1.3948 1.4953 1.3948 1.4314 1.3949 1.0869 1.0931 1.095 1.3949 1.0875 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 1 1 1 3 3 12 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 3 12 13 12 13 13 9 14 14 9 15 15 8 16 16 119.9986 121.5046 118.4968 120.0042 121.057 118.9388 119.9995 120.8895 119.111 109.4444 107.8347 106.4752 113.7918 111.6586 107.3088 120.0011 120.9386 119.0603 120.0031 120.0094 119.9874 119.9935 120.0141 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 10 10 4 4 1 1 -1 -2 180.0008 estimate D2E/DX2|estimate D2E/DX2 180.006 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 4 4 14 14 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 1 12 13 1 12 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 0.0098 179.9736 -179.9458 0.0179 -0.0092 -179.9304 179.9478 0.0266 89.9541 -30.7502 -152.4139 -90.0022 149.2935 27.6298 -0.0013 179.9849 -179.9658 0.0204 0.0 -179.9717 179.9226 -0.049 -0.0079 179.9934 -179.9943 0.007 0.0085 -179.9928 179.9802 -0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2500 LenP2D= 9297. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 7.52D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.01611 0.02151 0.02154 0.02156 0.02156 0.02157 0.02157 0.02160 0.02244 0.05179 0.07188 0.07348 0.08569 0.13963 0.15503 0.15998 0.16000 0.16001 0.16007 0.18177 0.21828 0.22075 0.22527 0.24355 0.24886 0.25515 0.32571 0.34322 0.34676 0.35122 0.35163 0.35266 0.35357 0.40875 0.42094 0.42363 0.46234 0.46394 0.46535 0.48815 1.14938 RFO step: Lambda=-2.44439693D-07. 1 2 3 0.00190212 0.00000295 0.00000000 0.00000282 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.89208 2.26018 2.70535 2.67720 2.83087 2.68591 2.72206 2.66575 2.07092 2.07635 2.07597 2.66243 2.06780 2.67398 2.06900 2.06856 2.06584 2.11738 2.09994 2.10102 2.10339 2.07873 2.11500 2.07511 2.09300 1.93992 1.80602 1.80286 1.98697 1.97140 1.94071 2.09673 2.08099 2.10546 2.09520 2.09257 2.09542 2.09256 2.09194 2.09868 3.15009 3.14331 0.00342 -3.12833 3.13808 0.00633 -0.00339 -3.13210 -3.13812 0.01635 1.63910 -0.39197 -2.62699 -1.50956 2.74255 0.50754 -0.00031 -3.14002 3.13158 -0.00813 0.00022 -3.14134 3.12880 -0.01276 -0.00293 3.14018 3.13676 -0.00332 0.00299 -3.14012 -3.13864 0.00144 -0.00008 0.00019 -0.00004 0.00009 0.00006 0.00008 0.00007 0.00006 0.00002 0.00009 0.00008 0.00008 0.00003 0.00014 0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00017 -0.00008 0.00000 0.00012 0.00027 0.00009 0.00011 0.00013 0.00000 0.00009 0.00011 0.00012 0.00003 0.00012 0.00005 0.00003 0.00005 0.00005 -0.00010 -0.00001 0.00006 -0.00005 -0.00003 0.00009 -0.00006 -0.00005 0.00010 0.00006 0.00009 0.00011 -0.00031 0.00001 0.00016 -0.00017 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00041 -0.00001 -0.00028 0.00009 -0.00025 0.00012 0.00013 0.00006 0.00010 0.00003 0.00050 0.00035 0.00061 0.00053 0.00038 0.00064 0.00031 0.00024 -0.00006 -0.00013 0.00000 0.00004 0.00007 0.00011 -0.00018 -0.00012 -0.00011 -0.00004 0.00003 -0.00004 -0.00001 -0.00008 -0.00019 0.00017 -0.00014 0.00009 -0.00012 0.00009 0.00008 0.00001 0.00004 0.00015 0.00012 0.00006 0.00005 0.00020 0.00008 0.00006 0.00015 -0.00012 -0.00003 0.00002 0.00005 -0.00005 -0.00012 -0.00001 0.00012 0.00003 -0.00006 0.00015 -0.00021 0.00007 0.00004 -0.00008 0.00016 -0.00007 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00008 -0.00022 0.00059 -0.00073 0.00058 -0.00074 -0.00022 -0.00002 -0.00021 0.00000 0.00346 0.00365 0.00372 0.00345 0.00364 0.00370 -0.00075 -0.00043 0.00056 0.00088 0.00001 0.00019 -0.00020 -0.00002 0.00053 0.00031 0.00020 -0.00002 -0.00016 0.00006 -0.00034 -0.00013 -0.00036 0.00009 -0.00014 0.00021 0.00016 0.00017 0.00019 0.00014 0.00004 0.00024 0.00023 0.00018 0.00008 0.00033 0.00012 0.00008 0.00020 -0.00006 -0.00013 0.00001 0.00010 -0.00011 -0.00015 0.00008 0.00007 -0.00002 0.00004 0.00021 -0.00012 0.00018 -0.00027 -0.00008 0.00031 -0.00024 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00033 -0.00023 0.00031 -0.00064 0.00033 -0.00062 -0.00009 0.00004 -0.00011 0.00002 0.00396 0.00400 0.00433 0.00398 0.00402 0.00435 -0.00044 -0.00019 0.00050 0.00075 0.00000 0.00023 -0.00013 0.00009 0.00035 0.00019 0.00009 -0.00006 -0.00013 0.00003 -0.00036 -0.00020 3.89172 2.26027 2.70521 2.67741 2.83102 2.68609 2.72225 2.66589 2.07096 2.07660 2.07620 2.66261 2.06788 2.67431 2.06912 2.06864 2.06604 2.11731 2.09981 2.10103 2.10349 2.07863 2.11485 2.07520 2.09306 1.93990 1.80606 1.80306 1.98685 1.97159 1.94043 2.09665 2.08131 2.10522 2.09519 2.09259 2.09540 2.09259 2.09191 2.09868 3.14975 3.14308 0.00373 -3.12897 3.13841 0.00571 -0.00348 -3.13206 -3.13823 0.01638 1.64306 -0.38797 -2.62266 -1.50558 2.74657 0.51189 -0.00075 -3.14021 3.13208 -0.00738 0.00022 -3.14111 3.12867 -0.01267 -0.00258 3.14037 3.13685 -0.00339 0.00286 -3.14010 -3.13900 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000043 0.008446 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.702691e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 6 10 4 5 6 7 10 8 11 12 13 9 14 9 15 16 2.0596 1.196 1.4316 1.4167 1.498 1.4213 1.4405 1.4107 1.0959 1.0988 1.0986 1.4089 1.0942 1.415 1.0949 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 4 5 3 3 7 3 3 8 1 1 1 3 3 12 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 3 12 13 12 13 13 9 14 14 9 15 15 8 16 16 118.3642 121.3168 120.3179 120.3798 120.5151 119.1027 121.1807 118.8953 119.9199 111.1494 103.4771 103.296 113.845 112.953 111.1943 120.1337 119.232 120.6342 120.0463 119.8952 120.0585 119.8948 119.8595 120.2456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 10 4 1 -1 180.4867 -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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 4 4 14 14 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 1 12 13 1 12 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 0.1962 -179.24 179.7989 0.3627 -0.1942 -179.4561 -179.8011 0.9371 93.9137 -22.4583 -150.5152 -86.4913 157.1367 29.0798 -0.0175 -179.9097 179.4266 -0.4657 0.0127 -179.9854 179.2671 -0.731 -0.1679 179.9189 179.7229 -0.1904 0.1713 -179.9158 -179.8307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.9962999999999 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.282239 0.000000 2.819630 3.519544 0.000000 3.607701 2.590944 1.394825 0.000000 3.570358 4.848165 1.394817 2.415884 0.000000 1.944022 3.637618 1.495254 2.522116 2.484235 0.000000 4.783009 3.486539 2.415951 1.394816 2.789700 3.797647 0.000000 4.754953 5.380353 2.415958 2.789639 1.394898 3.772635 2.415940 0.000000 5.260688 4.824362 2.789796 2.415988 2.416046 4.284714 1.394910 1.394868 0.000000 3.780988 1.159565 2.460561 1.431378 3.733318 2.915037 2.434435 4.220855 3.716257 0.000000 3.621098 5.679324 2.164150 3.406799 1.086919 2.693357 3.876525 2.145308 3.394957 4.621032 0.000000 2.505162 3.055686 2.179326 2.733695 3.373489 1.093124 4.102177 4.553642 4.843572 2.615979 3.685696 0.000000 2.487072 4.642894 2.154822 3.391600 2.627992 1.094963 4.541604 4.003724 4.784399 3.923966 2.419785 1.762410 0.000000 5.581097 3.474233 3.407708 2.165143 3.877090 4.684255 1.087494 3.395068 2.145246 2.665788 4.963837 4.825436 5.502152 0.000000 5.527512 6.466352 3.400193 3.875674 2.154195 4.637594 3.400057 1.086036 2.153934 5.306873 2.466877 5.487191 4.690710 4.289201 0.000000 6.289939 5.632431 3.875925 3.400334 3.400250 5.370806 2.154333 2.154065 1.086129 4.587045 4.289340 5.912267 5.848418 2.466455 2.480621 0.000000 1.4421241 0.6706964 0.4964672 -9.93758 -9.93351 -9.93261 -9.93202 -0.86350 -0.82994 -0.77855 -0.73149 -0.71743 -0.63822 -0.60425 -0.57111 -0.51745 -0.46531 -0.45887 -0.42368 -0.41114 -0.39757 -0.39166 -0.36281 -0.34714 -0.34275 -0.32793 -0.31252 -0.30675 -0.26299 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0.64061 -2.55843 -0.24758 -0.04815 -0.11979 -0.07354 -0.05646 -0.01205 -0.04084 -0.04642 -0.02571 0.01993 0.00003 0.00006 -0.00010 -0.00014 -0.00013 -0.00035 -0.00032 0.00010 -0.00014 0.00427 0.02497 -0.02949 -0.03440 0.05369 0.06732 0.02923 -0.05392 0.14074 0.00542 0.00196 -0.13483 0.07741 0.11708 0.01558 0.05010 -0.14076 0.07030 -0.00575 -0.06561 -0.03137 -0.00694 0.00260 -0.00102 0.00610 0.00008 0.00004 -0.00370 -0.02011 0.00146 -0.00928 -0.00405 0.02585 0.05943 -0.00003 -0.02822 0.00533 0.02313 0.03457 -0.04993 -0.01246 0.05153 0.11099 -0.09367 0.01243 0.02947 -0.02733 -0.05887 0.03509 0.03260 -0.00998 -0.05936 0.04369 0.11356 -0.01814 0.06089 0.02099 -0.08918 0.00366 -0.00230 -0.00746 -0.09706 0.00779 -0.06429 0.01951 -0.04779 -0.01428 -0.07560 0.09565 -0.00450 0.06499 -0.01297 0.10095 -0.00938 0.03828 -0.02406 0.05091 -0.06421 0.03254 -0.12443 -0.05489 0.19769 -0.07667 0.01046 0.01656 0.25257 0.58343 0.45857 0.57796 -0.71844 -0.06500 0.53151 0.27419 -0.79404 0.01252 0.02004 0.01309 -0.00956 0.00616 0.00191 0.00253 -0.00161 -0.01308 -0.00203 -0.00042 -0.00069 0.00046 0.00122 -0.00138 0.00195 0.00193 -0.00103 0.00148 0.01792 -0.01329 -0.00019 -0.00726 -0.00605 -0.00814 -0.00869 0.00447 0.02713 -0.02209 -0.02250 -0.09850 0.07077 0.09229 0.00436 0.04026 -0.12064 0.06099 -0.00550 -0.06709 -0.04317 -0.01331 0.00420 -0.00040 0.01299 -0.00089 -0.00353 0.00537 -0.10285 -0.00259 -0.02225 -0.12621 0.32915 0.65014 0.24053 -0.37552 -0.02376 0.32282 0.02638 -0.61708 -0.13192 0.15681 0.90210 -0.56185 0.67262 0.30802 0.21846 -0.38410 -0.12124 -0.09434 0.10924 0.36636 1.07119 1.90334 -1.30875 1.49367 0.20905 -0.94016 0.21575 0.07544 0.07837 -1.02658 -0.15829 -0.25296 1.25298 -0.83081 -0.00191 -0.32082 0.42599 0.03861 0.16775 -1.71551 2.53172 1.31553 0.57506 -1.17602 1.25141 -0.26838 0.57693 0.18408 -0.02647 -1.13818 0.73862 -0.13480 1.00908 -0.47218 -1.24934 -1.43502 -1.41050 2.70653 0.37116 -1.91935 -1.07941 2.46447 0.36559 -0.07077 -0.11042 0.07141 -0.05727 -0.05381 -0.05181 0.04457 0.02951 0.03574 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21370 0.77230 1.30405 1.30185 1.05511 0.48521 0.48141 0.26792 0.02682 0.02722 0.02170 1.16037 0.82964 0.94686 0.75548 1.03019 0.87972 0.82714 0.15802 0.19155 0.21343 1.17435 0.81385 0.75930 0.36274 0.91637 0.90520 0.78640 -0.11541 -0.15756 0.18356 1.17424 0.81391 0.75669 0.38475 0.89186 0.92668 0.84193 -0.06481 -0.18050 0.17061 1.17435 0.81402 0.75609 0.52664 0.91914 0.94225 0.77212 0.00863 0.19104 0.23176 1.17429 0.81409 0.71428 0.93603 0.91071 0.93268 0.81447 0.19512 0.27430 0.15066 1.17436 0.81397 0.75683 0.54229 0.91592 0.94874 0.76227 0.03869 0.19546 0.21823 1.17440 0.81411 0.75992 0.50960 0.94587 0.92090 0.75338 0.12805 0.00919 0.20996 1.17438 0.81413 0.75755 0.51400 0.93854 0.92134 0.76663 0.09365 0.01922 0.22405 1.17453 0.81354 0.78326 0.30997 0.92960 0.83746 0.80336 0.16779 0.23036 0.21304 0.51794 0.22993 0.51073 0.17540 0.51283 0.18556 0.51635 0.21847 0.51888 0.23609 0.51836 0.23441 -4.8453 -1.2224 -1.2911 5.1612 -70.5763 -67.7382 -67.4867 -4.6716 -3.1162 4.7575 -1.9759 0.8622 1.1137 -4.6716 -3.1162 4.7575 -106.0772 67.8002 -23.0409 -46.4088 8.4323 -6.6611 -9.5608 19.4076 -10.8523 -0.3406 -1268.8230 -1043.6233 -193.7891 93.2706 -58.3030 115.4732 68.2173 -37.6864 40.3312 -420.8926 -243.0768 -195.0434 23.7152 -15.0967 33.6982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.512776 0.000000 2.951683 3.585047 0.000000 3.797093 2.636464 1.431609 0.000000 3.692897 4.924437 1.416715 2.446152 0.000000 2.059600 3.690254 1.498030 2.554014 2.528600 0.000000 4.987629 3.549200 2.475431 1.421323 2.823535 3.854740 0.000000 4.902052 5.463716 2.463014 2.827685 1.410656 3.831329 2.444279 0.000000 5.446315 4.900947 2.852670 2.452698 2.447671 4.350641 1.408895 1.415011 0.000000 3.987773 1.196036 2.493713 1.440453 3.772404 2.941919 2.467110 4.267920 3.760357 0.000000 3.680171 5.751899 2.169901 3.438395 1.095885 2.723045 3.919381 2.175566 3.440263 4.658161 0.000000 2.550302 3.017552 2.186820 2.729529 3.439796 1.098759 4.133851 4.626725 4.904005 2.571654 3.756444 0.000000 2.547448 4.681654 2.175883 3.435819 2.708246 1.098558 4.616635 4.097159 4.878584 3.947491 2.495231 1.812974 0.000000 5.783041 3.502855 3.460711 2.176355 3.917701 4.728142 1.094233 3.440841 2.180242 2.673614 5.013551 4.828584 5.562863 0.000000 5.659079 6.558537 3.450536 3.922545 2.174458 4.702211 3.436612 1.094867 2.180132 5.362774 2.502999 5.575259 4.793891 4.347641 0.000000 6.481985 5.712532 3.947303 3.444015 3.440641 5.445265 2.172298 2.181945 1.094634 4.637503 4.345826 5.980510 5.952899 2.511472 2.514789 0.000000 1.3866030 0.6204743 0.4629922 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2497 LenP2D= 9245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.14D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.935980930326 -375.953119641001 -0.017138710675 -376.012928393540 -0.059808752539 -375.802721054692 0.210207338848 -376.041696566309 -0.238975511617 -376.060108806126 -0.018412239817 -376.060276204180 -0.000167398054 -376.060289981643 -0.000013777463 -376.060292666917 -0.000002685274 -376.060293083364 -0.000000416447 -376.060293110090 -0.000000026726 -376.060293110825 -0.000000000734 -376.060293111067 -0.000000000242 -376.060293111085 -0.000000000018 -376.060293111081 0.000000000005 -376.060293111 15 3.658433239870e+02 -1.732832027666e+03 5.585729252693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21758947. IVT= 58245 IEndB= 58245 NGot= 402653184 MDV= 381848479 LenX= 381848479 LenY= 381835269 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.90628054e+00 -4.80943873e-01 -5.07964020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015530263 -0.013088911 0.023350207 0.070229621 0.038041828 -0.001318744 0.012213961 -0.021029824 -0.011092674 0.010984470 0.014158693 0.001699770 -0.008182820 -0.004965021 -0.000982430 -0.007473924 0.005668421 -0.021979983 -0.010978194 0.014721823 0.005201986 -0.010246590 -0.006934010 0.000189939 -0.007717928 0.007578056 0.002976406 -0.061875215 -0.034697680 0.000511030 0.002360520 -0.005615679 -0.001298708 0.004520775 0.004767757 0.001442205 -0.002220070 -0.003648217 -0.000652977 0.002954963 0.004427220 0.000526318 -0.005571654 -0.002851817 -0.000009439 -0.004528179 0.003467362 0.001437094 0.070229621 0.017631728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -376.069679942922 -376.070100737447 -0.000420794524 -376.070104789809 -0.000004052362 -376.070108364515 -0.000003574706 -376.070110462034 -0.000002097519 -376.070110552489 -0.000000090455 -376.070110569814 -0.000000017325 -376.070110571826 -0.000000002012 -376.070110571943 -0.000000000117 -376.070110571959 -0.000000000016 -376.070110571959 0.000000000000 -376.070110572 11 3.652212937715e+02 -1.716371017229e+03 5.506917713109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21758096. IVT= 58245 IEndB= 58245 NGot= 402653184 MDV= 381848479 LenX= 381848479 LenY= 381835269 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= 6441 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 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 -14.029288 -9.971791 -9.970074 -9.961203 -9.960910 -9.945990 -9.942115 -9.941237 -9.941093 -0.852050 -0.820199 -0.762092 -0.727762 -0.714069 -0.641844 -0.604455 -0.568334 -0.516450 -0.464235 -0.459735 -0.422369 -0.408850 -0.395883 -0.389980 -0.354746 -0.350105 -0.343774 -0.323984 -0.312387 -0.307729 -0.261223 -0.254418 -0.245637 -0.243513 -0.108859 -0.086418 -0.039254 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0.55335 -0.23062 0.01486 0.10748 0.12214 -2.74639 -0.60670 1.54950 0.60774 -1.23413 1.32285 -0.29411 -0.67248 -0.28404 0.15521 -1.12742 0.59588 -0.18520 -0.93614 -0.16417 -1.79187 0.46422 -1.46545 2.63619 -0.24208 -1.95285 -1.01672 2.47443 0.35628 -0.07105 -0.10156 0.06359 -0.03278 -0.06683 0.04864 0.05945 0.03658 0.03052 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21602 0.77016 1.29353 1.27225 1.07518 0.50656 0.47990 0.32023 0.02784 0.02888 0.02177 1.16046 0.82959 0.95382 0.77602 1.00666 0.86915 0.82161 0.16694 0.20218 0.22654 1.17441 0.81391 0.75848 0.39964 0.90816 0.88990 0.78073 -0.12439 -0.16015 0.18253 1.17432 0.81396 0.75531 0.42309 0.88134 0.91251 0.82891 -0.07115 -0.18135 0.18198 1.17440 0.81405 0.75614 0.54701 0.90906 0.93702 0.76288 0.01066 0.17954 0.23167 1.17441 0.81409 0.72033 0.91916 0.90712 0.91642 0.78095 0.18885 0.25700 0.17984 1.17441 0.81401 0.75700 0.55773 0.90370 0.94211 0.75688 0.04297 0.18519 0.22103 1.17443 0.81414 0.75942 0.52552 0.93849 0.91113 0.74958 0.12359 0.01046 0.21384 1.17442 0.81416 0.75794 0.52926 0.93169 0.91311 0.75928 0.09210 0.01761 0.22600 1.17458 0.81361 0.78566 0.34670 0.91611 0.82482 0.79097 0.15792 0.23047 0.21821 0.51371 0.23959 0.50748 0.18426 0.50973 0.19439 0.51274 0.22481 0.51429 0.24460 0.51402 0.24210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H -0.012327 -0.012984 0.376785 0.281082 -0.322422 -0.858172 -0.355036 -0.220614 -0.215545 -0.259038 0.246698 0.308255 0.295884 0.262442 0.241110 0.243882 0.00000 -2.02735150e+00 -3.63287184e-01 -5.34857552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1530 -0.9234 -1.3595 5.4087 -70.5493 -68.8471 -68.2412 -4.1315 -3.3058 5.3361 -1.3368 0.3655 0.9713 -4.1315 -3.3058 5.3361 -111.0321 76.5311 -22.9485 -49.7489 11.8340 -6.0338 -10.8377 21.4491 -10.8116 0.3157 -1311.5056 -1145.8813 -201.9350 116.2658 -59.1859 138.1554 80.6245 -37.8964 52.2637 -448.0379 -254.2035 -211.0277 29.1132 -13.9874 40.2426 0 -376.0701106 6.865E-9 6.653E-5 -0.9938739,0.2717208,0.7221531,-3.0716856,-2.4577776,3.9672416 C01 [X(C8H6Br1N1)] -2.0273515 -0.3632872 -0.5348576 @ -0.000040772 0.000029696 -0.000060761 0.000170884 0.000082493 -0.000000695 0.000001717 0.000157114 0.000048451 0.000011470 -0.000145012 -0.000116034 -0.000013024 -0.000107730 0.000008583 0.000006199 -0.000102162 0.000159376 0.000058578 0.000072154 0.000039175 -0.000023567 -0.000070755 -0.000023215 -0.000037604 0.000081319 0.000015919 -0.000113456 -0.000035569 0.000024005 -0.000000738 -0.000017603 -0.000003614 0.000068062 0.000050442 -0.000012778 0.000002406 -0.000029216 -0.000091382 -0.000029428 0.000031769 0.000004778 -0.000038030 -0.000018311 0.000006618 -0.000022694 0.000021373 0.000001575 189.9962999999999 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000089599 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.9962999999999 0 1 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13346.inp" -scrdir="/scratch/" chk=000089599-Freq.chk nprocshared=4 mem=3GB #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 000089599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 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 (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| 0.000218 0.000079 0.027503 0.006870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.622802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.3878383446 113 259 113 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.512775 0.000000 2.951683 3.585047 0.000000 3.797093 2.636465 1.431609 0.000000 3.692897 4.924437 1.416715 2.446152 0.000000 2.059599 3.690254 1.498031 2.554014 2.528600 0.000000 4.987629 3.549199 2.475431 1.421323 2.823536 3.854740 0.000000 4.902052 5.463716 2.463013 2.827685 1.410657 3.831330 2.444280 0.000000 5.446315 4.900948 2.852670 2.452698 2.447672 4.350641 1.408896 1.415011 0.000000 3.987773 1.196036 2.493713 1.440453 3.772405 2.941920 2.467110 4.267920 3.760357 0.000000 3.680171 5.751899 2.169901 3.438395 1.095885 2.723045 3.919381 2.175566 3.440264 4.658161 0.000000 2.550302 3.017551 2.186819 2.729529 3.439795 1.098759 4.133850 4.626725 4.904004 2.571654 3.756443 0.000000 2.547448 4.681654 2.175883 3.435818 2.708245 1.098558 4.616635 4.097159 4.878583 3.947492 2.495230 1.812974 0.000000 5.783040 3.502855 3.460710 2.176354 3.917701 4.728142 1.094233 3.440841 2.180241 2.673614 5.013551 4.828584 5.562862 0.000000 5.659079 6.558538 3.450537 3.922546 2.174459 4.702212 3.436613 1.094867 2.180132 5.362775 2.503000 5.575259 4.793891 4.347641 0.000000 6.481985 5.712532 3.947303 3.444015 3.440641 5.445265 2.172298 2.181945 1.094634 4.637503 4.345826 5.980509 5.952899 2.511472 2.514788 0.000000 C8H6BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:8,9,5,7,6,10,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s4;s5;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 1.3866030 0.6204743 0.4629922 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= 2556 NPrTT= 12933 LenC2= 2497 LenP2D= 9245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.14D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 113 113 113 113 113 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.960839393625 -375.962252005736 -0.001412612111 -376.019918326540 -0.057666320804 -375.839489283241 0.180429043300 -376.055829242823 -0.216339959582 -376.069759992613 -0.013930749790 -376.070084854310 -0.000324861697 -376.070100184026 -0.000015329715 -376.070103539718 -0.000003355693 -376.070104084467 -0.000000544749 -376.070104218337 -0.000000133869 -376.070104223617 -0.000000005281 -376.070104223779 -0.000000000162 -376.070104223815 -0.000000000036 -376.070104223817 -0.000000000002 -376.070104224 15 3.652213922148e+02 -1.716371114717e+03 5.506917799335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21758280. IVT= 58429 IEndB= 58429 NGot= 402653184 MDV= 381848295 LenX= 381848295 LenY= 381835085 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652907 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21750063. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 5.27D-15 1.96D-09 XBig12= 2.97D+02 1.09D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.27D-15 1.96D-09 XBig12= 1.10D+02 2.82D+00. 48 vectors produced by pass 2 Test12= 5.27D-15 1.96D-09 XBig12= 6.84D-01 1.39D-01. 48 vectors produced by pass 3 Test12= 5.27D-15 1.96D-09 XBig12= 2.34D-04 2.11D-03. 36 vectors produced by pass 4 Test12= 5.27D-15 1.96D-09 XBig12= 5.22D-08 5.70D-05. 6 vectors produced by pass 5 Test12= 5.27D-15 1.96D-09 XBig12= 7.78D-12 4.30D-07. 2 vectors produced by pass 6 Test12= 5.27D-15 1.96D-09 XBig12= 1.17D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 237 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.275 -11.090 121.243 -4.754 -2.028 61.201 245.610 -34.402 265.111 -14.610 -6.475 106.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.600S 2017-06-17T08:41:38.000+02:00 -14.02929 -9.97179 -9.97007 -9.96120 -9.96091 -9.94599 -9.94211 -9.94124 -9.94109 -0.85205 -0.82020 -0.76209 -0.72776 -0.71407 -0.64185 -0.60445 -0.56833 -0.51645 -0.46423 -0.45973 -0.42237 -0.40885 -0.39588 -0.38998 -0.35475 -0.35011 -0.34377 -0.32398 -0.31239 -0.30773 -0.26123 -0.25442 -0.24564 -0.24352 -0.10886 -0.08642 -0.03926 -0.02711 0.01149 0.04028 0.04465 0.05161 0.07755 0.09546 0.10247 0.10808 0.12410 0.12714 0.13667 0.15403 0.16483 0.19648 0.20764 0.23096 0.24137 0.25845 0.26184 0.27962 0.29020 0.29987 0.31595 0.32735 0.33997 0.34433 0.35247 0.36343 0.37224 0.39165 0.39448 0.39741 0.40798 0.41655 0.42353 0.43784 0.44758 0.47088 0.49178 0.50439 0.52199 0.54047 0.58495 0.59524 0.59722 0.61672 0.66447 0.69469 0.71186 0.74407 0.83577 0.88842 0.90613 0.95450 0.95971 0.98767 1.05462 1.08112 1.09141 1.12324 1.17078 1.19685 1.25353 1.35752 1.43803 6.17319 22.25311 22.48290 22.53974 22.57452 22.59795 22.64430 22.65536 22.74460 31.47916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H -0.012357 -0.013013 0.376796 0.281079 -0.322404 -0.858151 -0.355100 -0.220632 -0.215496 -0.259002 0.246699 0.308259 0.295881 0.262465 0.241118 0.243859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N C C C C C C C C -0.012357 -0.013013 0.376796 0.281079 -0.075705 -0.254011 -0.092635 0.020486 0.028362 -0.259002 0.00000 1.35602334e+00 -1.58086745e+00 4.36275887e-01 1.32275375e+02 -1.10896626e+01 1.21243169e+02 -4.75413840e+00 -2.02802527e+00 6.12008800e+01 -6.9971 -0.0008 -0.0007 -0.0003 1.6472 9.2168 38.5678 81.9499 128.0564 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 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 38.4936 81.9395 128.0558 149.6088 231.0140 325.4325 380.3336 431.1919 465.2854 540.2594 559.8919 585.1977 590.9769 714.8562 764.8646 777.2425 827.1148 880.8711 893.9539 969.4638 1002.5994 1037.9374 1074.1377 1134.9368 1180.7807 1191.0379 1215.3604 1231.7532 1290.9277 1378.4845 1436.7992 1460.8635 1479.4426 1576.0748 1606.5944 2177.3453 3071.7534 3135.8601 3147.9502 3155.8848 3161.1066 3176.3919 8.1777 6.5139 5.8160 6.1505 6.7467 2.6872 4.3690 4.8905 6.3076 6.1845 4.4557 4.6491 5.7496 5.3622 3.9813 1.2871 4.5172 1.5592 1.4453 1.3952 1.3529 2.2656 1.7023 1.2892 1.0621 2.3716 1.2605 2.4254 1.4728 7.6898 2.2536 1.1403 2.6128 6.5400 6.2151 12.6345 1.0575 1.0875 1.0896 1.1111 1.0950 1.1009 0.0071 0.0258 0.0562 0.0811 0.2121 0.1677 0.3724 0.5357 0.8046 1.0636 0.8230 0.9380 1.1831 1.6145 1.3723 0.4581 1.8208 0.7128 0.6805 0.7726 0.8012 1.4380 1.1572 0.9784 0.8725 1.9822 1.0970 2.1682 1.4461 8.6093 2.7411 1.4338 3.3694 9.5716 9.4518 35.2909 5.8788 6.3007 6.3615 6.5198 6.4468 6.5445 0.9675 1.5586 0.5110 4.3144 3.1690 1.7140 0.1708 1.2699 11.4096 9.7429 29.5428 23.4979 3.3132 2.2025 1.7192 75.5677 5.6089 2.9222 0.6165 2.3987 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