Gaussian 09 GINC-KIMIK2021 CBGUSER 000186113 EM64L-G09RevD.01 10-Oct-2017 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 205.99569999999989 0 1 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26188.inp" -scrdir="/scratch/" chk=000186113.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 11 11 11 10 7 7 11 16 5 6 7 8 12 9 13 10 14 10 15 17 18 19 1.9117 1.2191 1.3926 1.4763 1.0119 1.4011 1.4002 1.5022 1.3981 1.0926 1.3984 1.0907 1.3969 1.0914 1.3969 1.091 1.1023 1.11 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 5 5 6 4 4 8 4 4 9 2 2 3 5 5 10 6 6 10 1 1 8 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 6 7 7 8 12 12 9 13 13 3 4 4 10 14 14 10 15 15 8 9 9 17 18 19 18 19 19 120.8218 122.3041 116.8225 120.539 118.6278 120.8006 119.8879 119.9573 120.1516 119.8834 120.3521 119.7599 121.8379 123.8572 114.3031 118.971 120.0779 120.95 118.984 120.0967 120.9189 119.1562 119.1167 121.727 110.945 110.3928 110.6995 107.7471 109.1529 107.8003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 7 7 7 16 16 16 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 2 4 17 18 19 17 18 19 8 12 8 12 9 13 9 13 2 3 2 3 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 8 -0.0267 -179.5491 177.2764 -2.246 117.6175 -1.7559 -121.0385 -59.8283 -179.2017 61.5157 1.0114 -178.3412 178.9501 -0.4025 -0.7867 178.4257 -178.6802 0.5321 -57.6933 121.8181 120.2397 -60.2488 -0.4732 179.899 178.8781 -0.7497 0.0308 179.7831 -179.1863 0.566 179.8088 -0.2871 -0.5668 179.3373 -179.5868 0.5091 0.6631 -179.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3183 LenP2D= 11324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.28D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00652 0.00966 0.01720 0.01826 0.02091 0.02106 0.02110 0.02115 0.02122 0.02124 0.02136 0.02385 0.04551 0.07160 0.07619 0.14626 0.15756 0.15999 0.16000 0.16005 0.16063 0.16160 0.16530 0.18377 0.21865 0.22036 0.23003 0.23327 0.24362 0.24994 0.25570 0.27584 0.32163 0.32786 0.33429 0.33471 0.34519 0.34660 0.34699 0.34764 0.35344 0.41781 0.42254 0.45038 0.45843 0.45890 0.46178 0.46698 0.50043 0.83485 RFO step: Lambda=-1.05844554D-07. 1 2 3 0.00153626 0.00000197 0.00000000 0.00000152 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70795 2.40366 2.62216 2.77290 1.92733 2.67903 2.68127 2.85322 2.66440 2.06853 2.66864 2.07199 2.66692 2.06651 2.66513 2.06640 2.08991 2.08146 2.08937 2.12882 2.08198 2.06882 2.07575 2.04636 2.16074 2.11184 2.06205 2.10927 2.10855 2.11392 2.05995 2.13319 2.11963 2.03031 2.07409 2.10470 2.10439 2.07543 2.10417 2.10354 2.08370 2.07900 2.12045 1.94375 1.87473 1.94039 1.89817 1.90176 1.90415 -0.02812 3.12527 3.02154 -0.10826 2.02694 -0.04975 -2.13181 -1.02338 -3.10008 1.10106 0.02338 -3.10932 3.13814 0.00544 -0.01902 3.07954 -3.13190 -0.03334 -0.33019 2.79971 2.78315 -0.37014 -0.00928 3.13508 3.12318 -0.01564 0.00074 3.13150 -3.09912 0.03164 3.14134 -0.00968 -0.00303 3.12914 -3.13710 0.01389 0.01532 -3.11687 0.00000 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00010 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00006 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00004 0.00010 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 -0.00005 -0.00006 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00023 -0.00019 -0.00004 -0.00020 0.00025 0.00003 -0.00013 0.00010 0.00000 0.00011 -0.00011 -0.00006 -0.00004 0.00011 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00045 0.00000 0.00037 -0.00008 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 -0.00005 -0.00011 0.00016 0.00010 0.00000 0.00006 -0.00021 -0.00016 0.00088 0.00133 0.00110 0.00154 0.00006 0.00007 0.00011 0.00012 0.00003 0.00009 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00009 -0.00008 0.00003 0.00003 -0.00013 -0.00002 -0.00001 0.00002 0.00000 0.00032 -0.00008 0.00001 0.00009 0.00002 0.00005 0.00000 -0.00010 -0.00001 -0.00006 0.00004 0.00001 0.00007 -0.00032 0.00039 -0.00013 -0.00007 0.00020 0.00010 -0.00003 -0.00007 0.00008 0.00022 -0.00029 -0.00018 -0.00015 0.00033 -0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00005 -0.00003 0.00000 0.00003 0.00008 -0.00007 -0.00008 0.00006 -0.00002 0.00004 -0.00076 -0.00061 0.00112 0.00128 0.00006 -0.00001 0.00003 -0.00177 -0.00184 -0.00181 -0.00011 -0.00018 0.00004 -0.00003 0.00013 0.00025 -0.00002 0.00009 0.00119 0.00104 0.00134 0.00119 0.00006 -0.00020 0.00014 -0.00012 -0.00011 -0.00006 -0.00023 -0.00019 -0.00008 -0.00004 0.00018 0.00022 0.00010 0.00006 0.00006 0.00002 -0.00002 -0.00002 -0.00012 0.00002 -0.00004 0.00005 -0.00002 0.00033 -0.00009 0.00001 0.00008 0.00001 0.00005 0.00000 -0.00009 0.00000 -0.00005 0.00003 0.00001 0.00003 -0.00009 0.00020 -0.00016 -0.00027 0.00044 0.00014 -0.00016 0.00003 0.00008 0.00033 -0.00040 -0.00024 -0.00019 0.00044 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00007 -0.00002 -0.00010 0.00004 -0.00001 0.00002 -0.00031 -0.00061 0.00149 0.00120 0.00002 -0.00005 -0.00002 -0.00176 -0.00183 -0.00179 -0.00016 -0.00029 0.00020 0.00007 0.00013 0.00031 -0.00024 -0.00007 0.00207 0.00236 0.00244 0.00273 0.00012 -0.00013 0.00025 0.00000 -0.00007 0.00003 -0.00025 -0.00015 -0.00009 -0.00006 0.00016 0.00019 0.00006 0.00003 -0.00004 -0.00006 3.70793 2.40363 2.62204 2.77291 1.92729 2.67908 2.68125 2.85355 2.66431 2.06853 2.66872 2.07200 2.66696 2.06651 2.66505 2.06640 2.08986 2.08149 2.08937 2.12886 2.08189 2.06902 2.07559 2.04608 2.16119 2.11197 2.06189 2.10929 2.10863 2.11425 2.05954 2.13295 2.11943 2.03074 2.07406 2.10476 2.10436 2.07543 2.10414 2.10357 2.08370 2.07901 2.12043 1.94382 1.87471 1.94029 1.89820 1.90175 1.90418 -0.02843 3.12466 3.02303 -0.10707 2.02696 -0.04981 -2.13182 -1.02514 -3.10191 1.09926 0.02322 -3.10961 3.13834 0.00551 -0.01888 3.07985 -3.13214 -0.03341 -0.32812 2.80207 2.78558 -0.36741 -0.00916 3.13495 3.12343 -0.01564 0.00067 3.13153 -3.09937 0.03149 3.14125 -0.00974 -0.00287 3.12933 -3.13703 0.01393 0.01529 -3.11693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.006580 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 11 11 11 10 7 7 11 16 5 6 7 8 12 9 13 10 14 10 15 17 18 19 1.9622 1.272 1.3876 1.4674 1.0199 1.4177 1.4189 1.5099 1.4099 1.0946 1.4122 1.0965 1.4113 1.0936 1.4103 1.0935 1.1059 1.1015 1.1056 -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 = 0.0001|-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 = -0.0001|-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 7 7 11 5 5 6 4 4 8 4 4 9 2 2 3 5 5 10 6 6 10 1 1 8 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 6 7 7 8 12 12 9 13 13 3 4 4 10 14 14 10 15 15 8 9 9 17 18 19 18 19 19 121.9725 119.2889 118.5347 118.9317 117.2475 123.8014 120.9993 118.1466 120.8521 120.8109 121.1187 118.0262 122.2228 121.4457 116.3279 118.8366 120.5907 120.5725 118.9135 120.5598 120.5238 119.3873 119.1178 121.4927 111.3685 107.4141 111.176 108.757 108.963 109.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 16 16 7 7 7 16 16 16 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 2 4 17 18 19 17 18 19 8 12 8 12 9 13 9 13 2 3 2 3 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 -1.6112 179.0646 173.1212 -6.203 116.1354 -2.8507 -122.1434 -58.6353 -177.6214 63.0859 1.3398 -178.151 179.8024 0.3117 -1.0897 176.4448 -179.4449 -1.9104 -18.9183 160.4115 159.4625 -21.2076 -0.5319 179.627 178.9451 -0.896 0.0425 179.4218 -177.5664 1.8129 179.9853 -0.5547 -0.1736 179.2864 -179.7425 0.7961 0.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.99569999999989 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-634.2224 -626.5098 -98.7028 -15.1043 27.9718 13.1139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.996897 0.000000 7.063907 2.329263 0.000000 4.783009 2.429268 2.462400 0.000000 4.242596 2.853930 3.712893 1.417679 0.000000 4.241958 3.707008 2.949185 1.418867 2.443193 0.000000 6.290977 1.271960 1.387585 1.509858 2.499895 2.583879 0.000000 2.925658 4.256177 4.902264 2.461027 1.409938 2.830577 3.813762 0.000000 2.921007 4.874439 4.349719 2.461719 2.828256 1.412183 3.870626 2.461747 0.000000 1.962164 5.074407 5.137146 2.820858 2.428793 2.430876 4.329035 1.411272 1.410328 0.000000 8.522971 2.847979 1.467354 3.844718 4.975892 4.402996 2.496953 6.256289 5.809346 6.586347 0.000000 5.109432 2.500310 3.990127 2.161499 1.094618 3.425807 2.652268 2.183813 3.922495 3.430372 5.033629 0.000000 5.077170 4.065421 2.694496 2.196230 3.446958 1.096452 2.843330 3.926003 2.156749 3.414184 4.038967 4.342481 0.000000 3.029347 4.912025 5.854726 3.452866 2.180154 3.924112 4.679890 1.093552 3.451079 2.181164 7.148916 2.527838 5.019373 0.000000 3.020945 5.839573 5.025202 3.453831 3.921623 2.181801 4.761862 3.450762 1.093492 2.179744 6.448840 5.015769 2.483673 4.351827 0.000000 6.750990 3.229194 1.019900 2.600601 3.956752 2.594649 2.085727 4.943486 3.932258 4.912781 2.150141 4.457861 2.089309 5.966180 4.444023 0.000000 9.027145 3.565633 2.135135 4.468188 5.549149 4.987530 3.209457 6.800830 6.350005 7.122866 1.105934 5.584512 4.614085 7.671802 6.957985 2.541812 0.000000 8.815677 2.353654 2.081766 4.034289 4.946195 4.871085 2.535481 6.315257 6.257644 6.853987 1.101462 4.777622 4.696102 7.103613 7.013196 3.001113 1.794355 0.000000 9.027948 3.640142 2.132532 4.478099 5.709932 4.809833 3.241540 6.933055 6.208308 7.125137 1.105645 5.856223 4.241966 7.875683 6.722306 2.563306 1.800066 1.797957 0.000000 3.2564426 0.2708176 0.2515877 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3181 LenP2D= 11279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.47D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.226767587937 -452.159456734067 0.067310853869 -452.347866776243 -0.188410042176 -452.368747853632 -0.020881077389 -452.429823473488 -0.061075619856 -452.434153652811 -0.004330179323 -452.434611708632 -0.000458055821 -452.434636190893 -0.000024482261 -452.434639104962 -0.000002914069 -452.434639431608 -0.000000326646 -452.434639446638 -0.000000015030 -452.434639448158 -0.000000001520 -452.434639448264 -0.000000000107 -452.434639448325 -0.000000000060 -452.434639448337 -0.000000000012 -452.434639448 15 4.418095722608e+02 -2.117860264646e+03 6.891802141174e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 939524096 MDV= 906419342 LenX= 906419342 LenY= 906402772 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.93849938e-01 -1.00401739e+00 -9.54549120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019226746 -0.001320548 -0.001870428 -0.026812351 0.050061703 0.041402330 -0.015515162 0.002802196 0.005440644 -0.012838680 0.001532209 -0.000287620 -0.001625477 0.007946115 -0.000051258 -0.003268346 -0.006511052 -0.000162985 0.020974389 -0.045522452 -0.038590605 0.003016366 0.010668534 -0.003444906 0.003990767 -0.010235735 0.003154926 -0.000659048 -0.000908090 0.000159146 -0.000782043 0.001325431 0.002548645 -0.000850027 0.000987044 -0.000029900 -0.001529670 -0.002472746 0.001013456 0.001735153 0.000675763 -0.000672558 0.001834493 -0.001102579 0.000383198 0.008154003 -0.002593103 -0.003595362 -0.000788978 -0.000242432 -0.002412652 0.006971625 -0.002708408 -0.002810000 -0.001233759 -0.002381851 -0.000174070 0.050061703 0.013467978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -452.444549702585 -452.444573149859 -0.000023447274 -452.444568955997 0.000004193862 -452.444573528416 -0.000004572419 -452.444573681798 -0.000000153382 -452.444573696499 -0.000000014700 -452.444573696865 -0.000000000366 -452.444573696875 -0.000000000010 -452.444573696887 -0.000000000012 -452.444573697 9 4.413601213726e+02 -2.107461060020e+03 6.842309752621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 939524096 MDV= 906419342 LenX= 906419342 LenY= 906402772 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= 8128 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 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 -18.735521 -14.036512 -10.008224 -9.976729 -9.937381 -9.937086 -9.935287 -9.932182 -9.931987 -9.926547 -0.948925 -0.848796 -0.812616 -0.761195 -0.703014 -0.697033 -0.647388 -0.577627 -0.568442 -0.537959 -0.506080 -0.444130 -0.438741 -0.425304 -0.409885 -0.401329 -0.396872 -0.367049 -0.366046 -0.347442 -0.339448 -0.332623 -0.324770 -0.283592 -0.262588 -0.251930 -0.230208 -0.221830 -0.209261 -0.083010 -0.062137 -0.054421 -0.000453 0.038257 0.045253 0.049954 0.054720 0.085273 0.094101 0.099385 0.121306 0.140808 0.146952 0.156204 0.164713 0.167117 0.171843 0.191130 0.195247 0.226817 0.243393 0.251209 0.262042 0.273011 0.280076 0.286595 0.315104 0.319858 0.327793 0.338036 0.342242 0.348211 0.370024 0.385156 0.386972 0.390732 0.396357 0.414343 0.415427 0.429133 0.446906 0.449954 0.469290 0.477053 0.490751 0.499405 0.533831 0.548995 0.594435 0.600743 0.613500 0.653563 0.685997 0.721304 0.738439 0.773737 0.809680 0.830168 0.876154 0.890928 0.907885 0.942600 0.953985 0.960368 1.006738 1.029370 1.049867 1.072060 1.097805 1.157257 1.174438 1.212852 1.316138 1.344894 1.433150 1.685606 7.433587 22.252351 22.472419 22.537612 22.547016 22.557532 22.635065 22.676404 22.755341 31.466987 41.556879 29.117808 22.046342 15.957365 15.957495 15.954205 15.954752 15.954875 15.958066 15.954823 15.954437 2.437413 2.127537 1.378611 0.951086 1.605895 1.446992 1.564191 1.535118 1.556403 1.568451 1.159467 1.342093 1.360029 1.351204 1.146078 1.306253 1.360575 1.339643 1.160382 1.585673 1.247438 1.426363 1.571285 0.968994 0.758995 1.144014 1.216479 1.912437 2.340793 1.646519 1.393066 1.433544 1.913163 0.504894 1.092152 0.349437 0.365185 1.546476 1.391638 1.345036 1.341174 1.089793 1.219870 1.202237 1.208914 1.461584 1.051266 1.209424 1.058247 1.350599 1.563853 1.670216 1.992777 1.347543 1.591982 1.226389 1.380769 1.274494 1.611660 1.876086 1.680119 1.580198 1.659641 1.623981 1.846165 1.848428 1.564032 2.009741 2.399520 1.860598 1.483076 2.236180 1.250787 1.838163 2.119457 1.993722 2.315165 2.330801 2.998883 3.004628 2.178598 2.041655 2.151137 2.171230 2.337156 2.433940 2.458493 2.794520 2.969400 2.837068 2.855963 2.997475 2.913071 3.009645 2.674413 3.055933 2.621284 2.671729 2.583367 2.684481 2.611415 2.635223 2.715029 3.775930 2.898025 5.152082 3.348564 57.405425 57.404631 57.393785 57.407085 57.397616 57.388713 57.396461 57.381858 80.073894 105.844917 4.413601213726D+02 PT744.400S 2017-10-10T00:30:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.027300 -0.225238 -0.384703 0.313201 -0.376950 -0.390312 0.124850 -0.173229 -0.175217 -0.216744 -0.609936 0.264911 0.261498 0.256389 0.255362 0.316318 0.228347 0.276134 0.228020 0.00000 -9.93709 -9.93529 -9.93218 -9.93199 -9.92655 -0.94893 -0.84880 -0.81262 -0.76119 -0.70301 -0.69703 -0.64739 -0.57763 -0.56844 -0.53796 -0.50608 -0.44413 -0.43874 -0.42530 -0.40989 -0.40133 -0.39687 -0.36705 -0.36605 -0.34744 -0.33945 -0.33262 -0.32477 -0.28359 -0.26259 -0.25193 -0.23021 -0.22183 -0.20926 -0.08301 -0.06214 -0.05442 -0.00045 0.03826 0.04525 0.04995 0.05472 0.08527 0.09410 0.09938 0.12131 0.14081 0.14695 0.15620 0.16471 0.16712 0.17184 0.19113 0.19525 0.22682 0.24339 0.25121 0.26204 0.27301 0.28008 0.28660 0.31510 0.31986 0.32779 0.33804 0.34224 0.34821 0.37002 0.38516 0.38697 0.39073 0.39636 0.41434 0.41543 0.42913 0.44691 0.44995 0.46929 0.47705 0.49075 0.49941 0.53383 0.54900 0.59444 0.60074 0.61350 0.65356 0.68600 0.72130 0.73844 0.77374 0.80968 0.83017 0.87615 0.89093 0.90788 0.94260 0.95398 0.96037 1.00674 1.02937 1.04987 1.07206 1.09780 1.15726 1.17444 1.21285 1.31614 1.34489 1.43315 1.68561 7.43359 22.25235 22.47242 22.53761 22.54702 22.55753 22.63506 22.67640 22.75534 31.46699 41.55688 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 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0.00519 0.00382 -0.04229 0.00055 0.00923 0.02251 -0.10550 0.00138 0.09693 -0.01450 -0.00831 0.12187 -0.04451 0.07063 0.00123 0.01200 -0.34341 -0.40541 -0.41274 0.53506 1.22958 -0.27664 0.39237 -0.51649 0.54670 -1.48143 0.30031 0.02624 0.01313 0.21821 0.13238 0.13339 -0.33617 0.46811 0.28844 0.28873 -0.41350 0.30118 -0.04085 -0.15718 -0.05122 0.29002 0.01905 -0.06435 0.10028 0.27854 -0.08288 0.18098 -0.11570 0.27037 0.50199 -0.38608 0.05805 -0.22899 0.41670 0.17777 0.18392 -0.00237 -0.03761 -0.02530 0.05430 -0.40157 -0.05348 -0.09424 -0.05377 0.09997 -0.82708 0.33305 -1.29779 0.68352 0.03746 0.39582 -0.23151 -0.66289 -0.02670 -1.49094 -1.02923 -0.73846 -0.41412 -0.48514 0.16300 0.05295 0.17541 -0.00288 -0.00682 -0.04607 -0.02339 0.00272 -0.16518 0.03445 -0.02921 -0.00163 0.01758 -0.00327 0.02364 0.00312 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21455 0.78453 0.93086 1.37303 1.35498 0.17357 0.53826 0.55465 0.00720 0.02755 0.02018 1.13252 0.85920 0.97179 0.86312 1.26829 1.06375 1.04417 0.42263 0.27334 0.38500 1.15915 0.83122 0.82294 0.70637 0.95686 0.99308 1.15912 0.11996 0.18654 0.45947 1.17437 0.81395 0.75577 0.45470 0.89827 0.91954 0.78517 -0.06529 -0.25117 0.22231 1.17441 0.81401 0.75713 0.56289 0.91742 0.95163 0.73440 0.04998 0.16767 0.21638 1.17439 0.81404 0.75205 0.55287 0.91825 0.92699 0.76556 0.08980 0.10055 0.24540 1.17453 0.81403 0.79018 0.23381 0.90346 0.83752 0.74854 0.09147 0.05900 0.16684 1.17439 0.81409 0.75607 0.52465 0.92606 0.92261 0.76654 -0.00232 0.07504 0.22427 1.17439 0.81409 0.75535 0.51956 0.91244 0.93111 0.77181 -0.02714 0.12075 0.22111 1.17456 0.81400 0.75277 0.65166 0.75823 0.94750 0.80991 -0.01497 0.04407 0.26536 1.17423 0.81445 0.73185 0.69724 0.75696 0.98457 0.95077 0.07051 0.22486 0.20300 0.50790 0.20911 0.51621 0.26239 0.51164 0.23250 0.51215 0.23464 0.49780 0.19395 0.51082 0.26128 0.50251 0.21794 0.51095 0.26117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.020630 -0.283798 -0.394709 0.292389 -0.345923 -0.339899 0.180629 -0.181390 -0.193456 -0.203083 -0.608436 0.282996 0.221404 0.255857 0.253207 0.308248 0.227903 0.279548 0.227883 0.00000 -4.51491382e-01 -1.38293602e+00 -4.05194040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1476 -3.5151 -1.0299 3.8384 -73.9090 -68.4696 -76.9549 10.9034 2.8494 -1.2171 -0.7978 4.6416 -3.8438 10.9034 2.8494 -1.2171 -155.8537 3.2233 6.0842 -25.2055 -19.6192 -5.2773 -43.2524 3.9545 -0.9832 -1.2388 -3424.2269 -435.3111 -107.1474 83.8480 14.1806 38.6542 -11.2113 -1.0273 -1.8644 -672.1926 -631.0234 -101.9722 -5.2575 5.2815 6.9527 0 -452.4445737 8.261E-9 3.508E-5 -0.5931501,3.4508847,-2.8577345,8.1063773,2.1184497,-0.9048673 C01 [X(C8H8Br1N1O1)] -0.4514914 -1.382936 -0.405194 @ 0.000000469 -0.000006230 0.000002587 -0.000020129 0.000025325 0.000015784 -0.000107956 0.000051613 -0.000031961 0.000069470 0.000033657 0.000017289 0.000031368 -0.000042947 0.000013011 -0.000030310 0.000039201 -0.000000596 -0.000034452 -0.000124234 -0.000065394 -0.000020708 0.000038523 0.000008875 0.000070478 -0.000001095 0.000001965 -0.000050449 -0.000055247 -0.000004017 0.000009709 0.000009860 -0.000009097 0.000011054 0.000002609 -0.000007723 0.000022783 -0.000014455 -0.000004920 0.000009474 -0.000012273 -0.000008285 -0.000009424 -0.000003952 0.000005884 0.000049284 0.000025045 0.000049338 -0.000003060 0.000013140 0.000018125 0.000000313 0.000023085 0.000004990 0.000002085 -0.000001625 -0.000005853 205.99569999999989 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000186113 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.99569999999989 0 1 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13880.inp" -scrdir="/scratch/" chk=000186113-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 000186113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000038 0.011171 0.002844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.642363e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.4253572373 127 291 127 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.996897 0.000000 7.063907 2.329263 0.000000 4.783009 2.429268 2.462400 0.000000 4.242596 2.853931 3.712894 1.417680 0.000000 4.241958 3.707008 2.949184 1.418867 2.443194 0.000000 6.290976 1.271961 1.387585 1.509857 2.499895 2.583879 0.000000 2.925658 4.256176 4.902264 2.461027 1.409937 2.830578 3.813761 0.000000 2.921008 4.874439 4.349719 2.461719 2.828257 1.412183 3.870626 2.461748 0.000000 1.962163 5.074407 5.137147 2.820858 2.428792 2.430877 4.329035 1.411273 1.410329 0.000000 8.522971 2.847980 1.467355 3.844718 4.975893 4.402996 2.496954 6.256289 5.809347 6.586348 0.000000 5.109432 2.500310 3.990127 2.161500 1.094618 3.425807 2.652269 2.183812 3.922496 3.430372 5.033629 0.000000 5.077170 4.065421 2.694496 2.196229 3.446959 1.096451 2.843329 3.926003 2.156749 3.414185 4.038967 4.342482 0.000000 3.029346 4.912025 5.854726 3.452866 2.180153 3.924113 4.679890 1.093552 3.451079 2.181163 7.148917 2.527838 5.019373 0.000000 3.020945 5.839573 5.025203 3.453831 3.921623 2.181801 4.761862 3.450762 1.093492 2.179745 6.448840 5.015769 2.483673 4.351827 0.000000 6.750990 3.229194 1.019900 2.600601 3.956752 2.594649 2.085726 4.943486 3.932258 4.912782 2.150141 4.457861 2.089309 5.966180 4.444024 0.000000 9.027144 3.565634 2.135135 4.468188 5.549150 4.987529 3.209457 6.800829 6.350005 7.122866 1.105934 5.584512 4.614084 7.671802 6.957984 2.541811 0.000000 8.815677 2.353655 2.081766 4.034290 4.946196 4.871085 2.535482 6.315257 6.257644 6.853988 1.101462 4.777623 4.696102 7.103614 7.013197 3.001113 1.794355 0.000000 9.027948 3.640143 2.132533 4.478100 5.709933 4.809833 3.241541 6.933055 6.208307 7.125138 1.105646 5.856223 4.241965 7.875683 6.722306 2.563306 1.800067 1.797958 0.000000 C8H8BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,5,6,8,9,4,10,7,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s1s8s9;s3;s5;s6;s8;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.2564413 0.2708176 0.2515877 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= 3321 NPrTT= 16711 LenC2= 3181 LenP2D= 11279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.47D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.238694841931 -451.540731125713 0.697963716218 -452.103527870985 -0.562796745272 -452.399746753342 -0.296218882357 -452.421080095827 -0.021333342485 -452.443647641465 -0.022567545639 -452.444162493156 -0.000514851691 -452.444457988231 -0.000295495075 -452.444542880054 -0.000084891823 -452.444563078202 -0.000020198147 -452.444564259587 -0.000001181385 -452.444564468783 -0.000000209196 -452.444564497509 -0.000000028726 -452.444564498431 -0.000000000922 -452.444564498522 -0.000000000091 -452.444564498524 -0.000000000003 -452.444564498529 -0.000000000005 -452.444564499 17 4.413601394434e+02 -2.107461018650e+03 6.842309574706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153475. IVT= 68707 IEndB= 68707 NGot= 939524096 MDV= 906419134 LenX= 906419134 LenY= 906402564 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34090632. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 5.72D-15 1.67D-09 XBig12= 3.54D+02 1.27D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.72D-15 1.67D-09 XBig12= 7.79D+01 2.03D+00. 57 vectors produced by pass 2 Test12= 5.72D-15 1.67D-09 XBig12= 7.19D-01 2.17D-01. 57 vectors produced by pass 3 Test12= 5.72D-15 1.67D-09 XBig12= 8.26D-04 4.92D-03. 43 vectors produced by pass 4 Test12= 5.72D-15 1.67D-09 XBig12= 1.12D-07 5.11D-05. 5 vectors produced by pass 5 Test12= 5.72D-15 1.67D-09 XBig12= 1.12D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 5.72D-15 1.67D-09 XBig12= 2.44D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.147 -2.789 104.005 -0.198 1.850 48.543 310.194 4.582 234.153 -3.457 1.508 72.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.600S 2017-10-10T00:33:23.000+02:00 -18.73552 -14.03651 -10.00822 -9.97673 -9.93738 -9.93708 -9.93529 -9.93218 -9.93199 -9.92655 -0.94893 -0.84880 -0.81262 -0.76119 -0.70301 -0.69703 -0.64739 -0.57763 -0.56844 -0.53796 -0.50608 -0.44413 -0.43874 -0.42530 -0.40989 -0.40133 -0.39687 -0.36705 -0.36605 -0.34744 -0.33945 -0.33262 -0.32477 -0.28359 -0.26258 -0.25193 -0.23021 -0.22183 -0.20926 -0.08301 -0.06214 -0.05442 -0.00045 0.03825 0.04525 0.04993 0.05470 0.08527 0.09410 0.09939 0.12130 0.14081 0.14695 0.15620 0.16471 0.16712 0.17183 0.19113 0.19524 0.22681 0.24339 0.25121 0.26204 0.27301 0.28008 0.28660 0.31510 0.31986 0.32779 0.33803 0.34224 0.34821 0.37002 0.38516 0.38697 0.39073 0.39636 0.41434 0.41542 0.42913 0.44691 0.44995 0.46929 0.47705 0.49075 0.49940 0.53383 0.54899 0.59444 0.60074 0.61350 0.65357 0.68599 0.72131 0.73844 0.77374 0.80969 0.83017 0.87615 0.89093 0.90788 0.94260 0.95398 0.96037 1.00674 1.02939 1.04987 1.07206 1.09781 1.15724 1.17443 1.21285 1.31614 1.34490 1.43315 1.68560 7.43360 22.25235 22.47242 22.53761 22.54702 22.55753 22.63507 22.67640 22.75534 31.46698 41.55688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.020632 -0.283789 -0.394709 0.292426 -0.345929 -0.339912 0.180600 -0.181394 -0.193489 -0.203066 -0.608455 0.282992 0.221409 0.255858 0.253218 0.308256 0.227911 0.279558 0.227885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O N C C C C C C C C 0.020632 -0.283789 -0.086453 0.292426 -0.062937 -0.118503 0.180600 0.074464 0.059729 -0.203066 0.126899 0.00000 4.32067679e-01 -1.39980390e+00 3.66566002e-01 1.89146964e+02 -2.78935071e+00 1.04004514e+02 -1.97570891e-01 1.84950706e+00 4.85430609e+01 -5.7335 -2.2317 -0.0003 0.0002 0.0003 8.3328 44.2728 66.1553 111.4317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2136 66.1349 111.4301 114.9312 159.9515 217.6815 236.5410 281.5047 320.9160 405.2764 423.9472 450.7823 502.4482 559.5268 622.1026 676.0900 686.0198 741.6453 803.0668 828.0401 855.6849 954.3660 986.8936 989.4716 1004.3537 1061.6722 1110.8556 1121.9074 1135.4631 1150.3224 1190.0830 1269.1473 1295.4922 1364.8930 1388.6785 1418.1049 1452.2763 1471.5314 1488.1835 1520.3751 1565.5433 1593.7944 1607.1444 2979.3319 3058.7053 3112.4777 3128.4208 3156.5157 3170.3826 3176.2660 3568.8603 4.2399 5.6475 3.5162 1.1603 4.0003 9.1788 6.4377 5.4786 4.3735 2.8694 5.4452 4.7670 4.0930 1.1636 6.7714 4.7408 6.1989 3.3971 3.7463 1.4108 1.5103 1.3905 4.9817 1.3977 4.2504 2.4758 1.3605 1.2940 1.6474 2.9139 1.1647 2.2964 1.2994 5.0069 3.9641 1.1862 1.4486 1.7793 1.0466 1.5664 7.5816 6.0902 7.4432 1.0350 1.1024 1.0981 1.0892 1.0887 1.0953 1.0972 1.0772 0.0049 0.0146 0.0257 0.0090 0.0603 0.2563 0.2122 0.2558 0.2654 0.2777 0.5766 0.5707 0.6088 0.2146 1.5440 1.2768 1.7188 1.1009 1.4235 0.5699 0.6515 0.7462 2.8587 0.8062 2.5261 1.6442 0.9892 0.9596 1.2514 2.2717 0.9719 2.1793 1.2848 5.4956 4.5039 1.4055 1.8001 2.2701 1.3657 2.1333 10.9481 9.1148 11.3271 5.4129 6.0766 6.2675 6.2807 6.3910 6.4863 6.5218 8.0839 4.7073 3.2872 2.5273 0.5373 1.2543 1.6622 1.2039 4.7864 20.3252 0.6904 1.4101 14.6476 10.5266 126.5703 1.3278 16.2352 11.1401 24.3428 11.3913 15.8296 35.0037 1.8485 63.5522 4.6848 11.8626 35.7908 7.5935 0.2894 64.0295 4.8639 3.4367 121.8325 7.1434 0.3902 4.8479 33.4248 176.1672 7.6403 16.9097 133.4154 31.8648 83.5363 117.4273 80.6819 36.3400 1.4786 13.2974 0.3075 5.9293 1.9829 14.1953 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.01 -0.04 -0.03 0.04 0.21 0.05 -0.02 -0.14 0.00 -0.03 0.08 0.00 -0.01 -0.07 -0.01 -0.05 0.23 0.00 -0.01 0.06 0.00 0.00 -0.10 -0.01 -0.04 0.22 -0.01 -0.01 0.04 0.05 0.02 -0.23 0.01 -0.01 -0.17 -0.02 -0.08 0.37 0.00 0.02 -0.23 -0.01 -0.05 0.34 0.10 -0.10 -0.29 0.11 -0.14 -0.29 0.00 0.08 -0.07 0.02 0.16 -0.38 0.00 -0.01 0.09 0.03 0.04 0.28 -0.02 -0.04 -0.08 0.00 0.00 -0.17 0.00 0.02 -0.26 -0.01 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