Gaussian 09 GINC-KIMIK2034 CBGUSER 000029322 EM64L-G09RevD.01 3-May-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 201.9656999999999 0 1 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3855.inp" -scrdir="/scratch/" chk=000029322.chk nprocshared=4 mem=7GB #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 000029322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 14 14 14 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 8 10 10 10 9 6 6 7 9 11 7 8 8 10 9 12 13 14 1.8817 1.2636 1.2636 1.3671 1.3663 1.0114 1.3144 1.3725 1.4019 1.4747 1.3751 1.0944 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 2 2 3 4 4 5 5 5 6 1 1 4 7 7 7 12 12 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 11 11 8 3 8 8 5 10 10 6 9 9 4 8 8 12 13 14 13 14 14 107.449 126.4419 126.1091 104.7551 120.6017 119.7004 119.6979 111.8008 121.3656 126.8336 119.418 111.1587 129.4233 126.2663 128.8973 104.8364 110.691 110.7543 110.757 108.0025 108.0051 108.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 8 8 7 7 2 2 3 3 4 4 4 5 5 5 5 5 6 6 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 5 10 5 10 1 8 1 8 4 10 6 9 5 9 5 9 12 13 14 12 13 14 1 4 1 4 -0.0013 179.9752 -179.9784 -0.0019 -179.9459 -0.0041 0.0313 179.973 0.0061 -179.9688 -179.9955 -0.0089 179.9791 -0.0047 -0.0365 179.9796 179.9844 -60.2523 60.216 -0.0429 119.7204 -119.8113 179.9478 0.0081 -0.0673 179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2190 LenP2D= 8131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.88D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01101 0.01666 0.01686 0.02036 0.02132 0.02234 0.02317 0.02391 0.07254 0.07692 0.09963 0.13345 0.15965 0.16002 0.16074 0.16382 0.19422 0.24359 0.24710 0.25001 0.25023 0.26291 0.30583 0.33713 0.34302 0.34345 0.36148 0.37428 0.43207 0.45588 0.46117 0.49344 0.54066 0.61070 0.73579 0.77518 RFO step: Lambda=-5.51819390D-07. 1 2 0.00023108 0.00000006 0.00000360 0.00000360 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.60279 2.45374 2.43080 2.65211 2.63572 1.92936 2.54261 2.63650 2.74505 2.82577 2.65304 2.07924 2.08897 2.08896 1.89078 2.21395 2.17846 1.85127 2.17810 2.03712 2.06797 1.92170 2.15939 2.20210 2.12302 1.93560 2.22457 2.10244 2.35532 1.82543 1.88919 1.95389 1.95390 1.88954 1.88956 1.88580 -0.00001 3.14158 3.14157 -0.00003 -3.14155 -0.00001 0.00006 -3.14158 0.00001 -3.14157 3.14156 -0.00002 3.14148 -0.00012 -0.00046 3.14112 3.14116 -1.06077 1.05987 -0.00045 2.08081 -2.08173 3.14155 0.00002 -0.00003 -3.14157 0.00003 -0.00015 -0.00015 -0.00037 0.00023 0.00002 0.00017 -0.00011 0.00005 0.00004 0.00015 -0.00001 0.00004 0.00004 0.00007 -0.00001 -0.00007 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 0.00008 0.00003 -0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00016 -0.00030 -0.00049 0.00026 -0.00004 0.00003 -0.00043 -0.00020 -0.00004 -0.00010 -0.00008 -0.00006 -0.00006 -0.00005 0.00001 0.00004 0.00007 0.00015 -0.00006 -0.00005 0.00004 0.00019 -0.00023 0.00003 0.00001 -0.00004 -0.00027 0.00034 -0.00007 0.00011 0.00002 0.00002 -0.00004 -0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00019 -0.00020 0.00020 0.00020 0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00008 -0.00003 -0.00049 0.00033 0.00007 0.00027 0.00004 0.00034 0.00013 0.00039 0.00004 0.00018 0.00018 0.00037 0.00008 -0.00046 -0.00004 -0.00013 -0.00008 0.00021 -0.00004 0.00021 -0.00017 0.00003 0.00011 -0.00014 0.00035 0.00006 -0.00040 -0.00004 0.00008 0.00009 -0.00001 -0.00002 -0.00011 0.00003 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00006 -0.00004 0.00007 0.00007 0.00004 0.00004 0.00003 0.00003 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00017 -0.00025 -0.00033 -0.00098 0.00059 0.00003 0.00030 -0.00039 0.00013 0.00009 0.00029 -0.00004 0.00012 0.00012 0.00032 0.00009 -0.00041 0.00003 0.00001 -0.00016 0.00015 0.00000 0.00040 -0.00040 0.00006 0.00012 -0.00018 0.00007 0.00039 -0.00047 0.00007 0.00010 0.00011 -0.00005 -0.00005 -0.00017 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00005 -0.00002 0.00005 0.00005 -0.00015 -0.00016 0.00023 0.00023 0.00005 0.00008 0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00003 3.60296 2.45349 2.43047 2.65113 2.63631 1.92939 2.54292 2.63611 2.74518 2.82585 2.65333 2.07920 2.08908 2.08908 1.89110 2.21404 2.17805 1.85131 2.17810 2.03697 2.06812 1.92169 2.15979 2.20170 2.12308 1.93572 2.22439 2.10251 2.35571 1.82496 1.88926 1.95399 1.95400 1.88948 1.88950 1.88563 0.00003 3.14158 -3.14159 -0.00003 -3.14159 0.00000 0.00002 -3.14158 -0.00004 -3.14159 -3.14157 0.00003 3.14133 -0.00028 -0.00023 3.14135 3.14121 -1.06069 1.05988 -0.00043 2.08086 -2.08175 3.14157 -0.00002 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000075 0.000757 0.000231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.582757e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 8 10 10 10 9 6 6 7 9 11 7 8 8 10 9 12 13 14 1.9065 1.2985 1.2863 1.4034 1.3948 1.021 1.3455 1.3952 1.4526 1.4953 1.4039 1.1003 1.1054 1.1054 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 7 9 7 2 2 3 4 4 5 5 5 6 1 1 4 7 7 7 12 12 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 11 11 8 3 8 8 5 10 10 6 9 9 4 8 8 12 13 14 13 14 14 108.3336 126.8498 124.8166 106.0702 124.7957 116.7184 118.4859 110.1051 123.724 126.1709 121.6398 110.9017 127.4585 120.4608 134.9498 104.5894 108.2427 111.9498 111.95 108.2624 108.2637 108.0486 -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 = -0.0001|-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 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 9 9 11 11 7 7 11 11 8 8 7 7 2 2 3 3 4 4 4 5 5 5 5 5 6 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 5 10 5 10 1 8 1 8 4 10 6 9 5 9 5 9 12 13 14 12 13 14 1 4 1 -0.0003 179.9991 -180.0012 -0.0018 -179.9977 -0.0003 0.0032 -179.9995 0.0008 -179.9986 -180.0016 -0.0011 179.9936 -0.007 -0.0264 179.973 179.975 -60.7779 60.7263 -0.0257 119.2214 -119.2744 179.9977 0.0009 -0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.9656999999999 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.101378 0.000000 4.729919 2.195245 0.000000 2.906701 4.187466 4.438695 0.000000 4.104478 3.544062 2.703878 2.220729 0.000000 3.467976 1.263640 1.263584 3.552089 2.395714 0.000000 4.038344 4.431085 3.980671 1.367149 1.314444 3.457123 0.000000 2.946344 2.306020 2.305945 2.172509 1.372503 1.401948 2.128493 0.000000 1.881650 2.901498 3.616892 1.366291 2.266520 2.510943 2.203648 1.375094 0.000000 5.362423 5.880527 5.173091 2.478401 2.495291 4.841210 1.474666 3.574958 3.611205 0.000000 3.154053 5.026819 5.441437 1.011365 3.188978 4.509289 2.129462 3.156464 2.125627 2.771516 0.000000 6.162151 6.192203 5.094022 3.379544 2.649501 5.033087 2.124342 3.951414 4.321159 1.094408 3.818666 0.000000 5.632011 6.421308 5.839254 2.801901 3.201126 5.445769 2.125200 4.154854 4.013783 1.094503 2.853435 1.770894 0.000000 5.632537 6.421808 5.840157 2.801667 3.201556 5.446387 2.125168 4.155331 4.013918 1.094417 2.853018 1.770855 1.776800 0.000000 1.2001062 0.8008924 0.4817952 -10.02599 -10.00307 -9.99344 -9.92761 -1.12854 -1.01424 -0.95449 -0.87101 -0.81633 -0.76322 -0.72009 -0.65917 -0.60308 -0.54951 -0.52396 -0.48857 -0.47329 -0.45152 -0.44530 -0.42125 -0.40905 -0.39695 -0.38142 -0.31983 -0.29931 -0.29856 -0.25898 -0.25293 -0.24747 -0.24024 -0.21558 -0.12051 -0.07124 -0.04647 0.00372 0.01141 0.03620 0.03987 0.05955 0.07981 0.11282 0.12471 0.13552 0.14746 0.15312 0.16181 0.17966 0.21102 0.22661 0.23012 0.25625 0.26899 0.27186 0.30796 0.31601 0.34143 0.34660 0.35687 0.36164 0.37785 0.42016 0.42439 0.43901 0.46540 0.49314 0.50738 0.52292 0.53676 0.55518 0.55611 0.57239 0.59322 0.64405 0.66869 0.69936 0.74760 0.74804 0.77312 0.79601 0.81321 0.82999 0.88069 0.90483 0.94519 0.94955 1.04092 1.04751 1.09077 1.22998 1.27250 1.32756 1.43412 1.58866 1.77766 8.57258 22.34878 22.41360 22.60824 22.61485 31.34201 31.40249 31.51939 41.47959 41.58308 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 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 -18.78178 -18.78058 -14.20661 -14.10428 -14.02548 -10.02599 -10.00307 -9.99344 -9.92761 -1.12854 -1.01424 -0.95449 -0.87101 -0.81633 -0.76322 -0.72009 -0.65917 -0.60308 -0.54951 -0.52396 -0.48857 -0.47329 -0.45152 -0.44530 -0.42125 -0.40905 -0.39695 -0.38142 -0.31983 -0.29931 -0.29856 -0.25898 -0.25293 -0.24747 -0.24024 -0.21558 -0.12051 -0.07124 -0.04647 0.00372 0.01141 0.03620 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21680 0.80279 1.24854 1.03936 1.36537 0.38065 0.24221 0.51600 0.02072 0.01822 0.01506 1.13269 0.85888 0.98424 0.93393 1.07576 1.18965 1.04970 0.28474 0.33370 0.37129 1.13272 0.85883 0.98999 0.92653 1.37064 0.89936 1.03392 0.43494 0.17837 0.35878 1.15913 0.83107 0.84065 0.69016 0.99162 1.02054 1.13539 0.07881 0.12898 0.43207 1.15978 0.83023 0.89662 0.73414 0.90904 1.13933 0.88490 -0.09009 0.26450 0.27025 1.15951 0.83055 0.89680 0.57567 1.00906 0.97256 0.99282 0.13369 0.04916 0.30266 1.17431 0.81421 0.77961 0.23532 0.94969 0.80025 0.83689 -0.05691 0.07821 0.19410 1.17412 0.81416 0.76348 0.25858 0.83442 0.88925 0.92962 -0.06002 -0.00902 0.20194 1.17430 0.81415 0.73821 0.64080 0.81604 0.88005 0.88987 0.04825 -0.01065 0.25302 1.17410 0.81435 0.72464 0.70004 0.87571 0.95919 0.93942 0.14132 0.25332 0.18413 0.48917 0.16907 0.50522 0.21022 0.50973 0.25021 0.50976 0.25018 7.3027 4.6836 -0.0009 8.6756 -63.3117 -67.4205 -65.1827 -0.7015 0.0005 -0.0049 1.9932 -2.1155 0.1223 -0.7015 0.0005 -0.0049 72.8116 -38.6978 0.0223 13.0983 -11.9742 0.0003 1.2231 -26.4922 0.0022 0.0119 -1224.6200 -959.6741 -74.7517 62.1438 0.0050 34.6121 0.0020 -0.0189 0.0558 -345.5505 -208.8770 -184.6740 0.0049 0.0121 28.8098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.219150 0.000000 4.920925 2.290608 0.000000 2.876846 4.216510 4.536848 0.000000 4.194042 3.629704 2.798582 2.253483 0.000000 3.639608 1.298462 1.286324 3.636918 2.486540 0.000000 4.087694 4.523884 4.105384 1.403439 1.345494 3.577434 0.000000 3.063948 2.343536 2.355227 2.214238 1.395174 1.452616 2.190008 0.000000 1.906512 2.890619 3.683254 1.394762 2.305458 2.561590 2.268577 1.403928 0.000000 5.421105 5.993728 5.304865 2.556543 2.534021 4.973780 1.495330 3.650396 3.705994 0.000000 3.052306 5.038416 5.544460 1.020974 3.235761 4.592646 2.175011 3.203323 2.147985 2.877744 0.000000 6.202892 6.261895 5.164302 3.428259 2.634195 5.105555 2.115831 3.968346 4.370832 1.100287 3.908563 0.000000 5.710021 6.557021 5.989678 2.910158 3.259232 5.602278 2.166507 4.257866 4.141177 1.105433 2.995002 1.787432 0.000000 5.709752 6.557137 5.990242 2.909837 3.259507 5.602526 2.166507 4.257999 4.141032 1.105431 2.994415 1.787444 1.789178 0.000000 1.1239706 0.7742469 0.4597919 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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2186 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 2.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -481.940223128800 -481.904364688414 0.035858440386 -481.671288604838 0.233076083576 -481.642935391431 0.028353213407 -482.081174270150 -0.438238878719 -482.055383995048 0.025790275101 -482.113166858402 -0.057782863354 -482.215874619201 -0.102707760799 -482.223318428169 -0.007443808967 -482.224032906712 -0.000714478543 -482.224207768271 -0.000174861559 -482.224267482907 -0.000059714636 -482.224287432748 -0.000019949841 -482.224287598411 -0.000000165663 -482.224287775079 -0.000000176668 -482.224287795371 -0.000000020292 -482.224287795873 -0.000000000502 -482.224287795946 -0.000000000073 -482.224287795955 -0.000000000009 -482.224287796 19 4.722112793497e+02 -2.112827493280e+03 6.637012790685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18962518. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.87308911e+00 1.84268500e+00 -3.59062695e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 8 7 7 7 6 6 6 6 1 1 1 1 0.001897893 0.013385789 0.000014046 -0.026918269 0.040040340 0.000033557 0.007006142 -0.038421840 -0.000010106 0.005991086 0.023975904 -0.000003363 -0.005313113 -0.023141456 -0.000004741 -0.016004725 -0.013143153 -0.000038458 0.033622879 -0.013491270 -0.000015827 0.002668198 -0.009686883 0.000044579 -0.023458788 0.017629005 -0.000037490 0.006953209 -0.004441886 -0.000026126 0.004099678 0.006776224 0.000006437 -0.001956528 -0.003198367 0.000001823 0.005688386 0.001849176 -0.005171399 0.005723952 0.001868417 0.005207068 0.040040340 0.013959664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.236179328889 -482.236757939126 -0.000578610237 -482.236738444375 0.000019494751 -482.236755819551 -0.000017375176 -482.236758495516 -0.000002675964 -482.236766050935 -0.000007555419 -482.236767388990 -0.000001338055 -482.236767390086 -0.000000001097 -482.236767390548 -0.000000000462 -482.236767390581 -0.000000000032 -482.236767390585 -0.000000000004 -482.236767390574 0.000000000010 -482.236767391 12 4.714471324813e+02 -2.090634738760e+03 6.531451110143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18961240. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 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 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 -18.793329 -18.790966 -14.209094 -14.103831 -14.032013 -10.030224 -10.010443 -10.001444 -9.933890 -1.103869 -0.990848 -0.946981 -0.857934 -0.805603 -0.753392 -0.705941 -0.652196 -0.594251 -0.546155 -0.514623 -0.474819 -0.472907 -0.443932 -0.439730 -0.424367 -0.409483 -0.392381 -0.381421 -0.316916 -0.299094 -0.293228 -0.259794 -0.258723 -0.247736 -0.239144 -0.227884 -0.129201 -0.080457 -0.056790 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0.01441 0.05257 -0.13746 0.01801 0.01077 -0.08170 0.09783 -0.15011 0.02730 -0.03929 -0.04682 -0.08744 0.17311 -0.12571 0.19873 -0.06366 -0.06969 0.21679 0.14546 -0.11547 1.05116 -0.24567 0.44488 -0.83516 0.13759 0.01297 -0.05894 -0.02801 0.01531 0.06058 0.01832 0.01760 0.00186 0.00262 0.00391 0.00065 -0.00080 0.00082 0.00120 0.00012 0.00004 0.00036 0.00040 0.00003 0.00092 0.00113 0.00080 0.00351 -0.00446 -0.01548 0.00118 -0.00426 0.00013 -0.00306 0.00478 0.01589 0.02534 -0.01561 0.02623 -0.00003 -0.02188 0.00795 0.07218 0.02884 -0.04613 -0.12954 0.08722 -0.05372 -0.00897 0.00068 -0.03161 0.00265 -0.00200 -0.08658 -0.00434 0.00945 0.00947 0.22627 0.04917 0.04054 -0.24864 -0.00622 0.19540 -0.71331 -0.10125 0.42038 -1.01436 -0.67401 0.67986 1.74330 -0.20483 0.26551 -0.09260 0.49278 -0.03605 0.41639 -0.19729 -0.33180 -0.10265 0.09468 -0.09026 0.12545 -0.34384 -0.20026 0.00474 -0.06565 -0.09206 0.10047 0.13809 -0.09982 0.16050 -0.53373 0.08541 -0.25835 -0.30045 0.15355 -0.34544 0.07980 0.07857 -0.05349 0.31151 -0.06054 0.21919 -0.48118 0.13973 0.07893 -1.46841 0.07747 0.16824 -1.94784 0.00764 -1.05644 0.82495 -0.18693 -0.08736 0.16823 0.01904 -0.07045 -0.18889 -0.07892 -0.09872 -0.05718 -0.09122 -0.01913 -0.01949 0.00589 -0.00704 -0.00581 -0.00002 0.00000 -0.00007 -0.00002 0.00001 -0.00023 -0.00034 -0.00021 -0.00028 0.00053 0.00468 -0.00029 0.00065 -0.01288 0.04078 0.07982 0.06418 0.05162 -0.03964 0.06090 -0.01645 0.02717 0.00807 -0.10287 0.05313 -0.08848 0.18932 0.11773 0.06393 -0.00152 -0.01022 -0.01279 -0.00149 -0.00549 0.07032 0.00231 -0.01085 -0.00748 -0.08378 -0.03564 -0.01753 -0.00595 -0.00070 0.02647 -0.03637 -0.00856 0.03234 -0.08853 -0.01955 0.01795 -0.10974 -0.02891 0.00259 0.02853 -0.08038 -0.03071 -0.00068 0.02718 -0.00780 0.03964 -0.00387 -0.04244 0.00863 0.00171 -0.00145 -0.01854 -0.02909 0.00096 0.01184 -0.02733 0.01443 -0.05258 -0.13756 0.01803 -0.01054 -0.08174 -0.09788 -0.14997 0.02716 0.03933 0.04747 -0.08710 0.17287 -0.12543 0.19862 -0.06358 -0.06978 0.21711 0.14535 -0.11544 -1.04909 -0.25654 0.44401 -0.83497 0.13774 0.01301 -0.05891 -0.02801 0.01528 0.06058 0.01832 0.01759 0.00186 0.00262 0.00391 0.00066 -0.00079 0.00082 0.00119 0.00012 0.00004 0.00036 0.00040 0.00003 0.00092 0.00113 0.00080 0.00351 -0.00446 -0.01548 0.00118 -0.00426 0.00012 -0.00305 0.00479 0.01589 0.02533 -0.01562 0.02622 -0.00010 0.02186 0.00801 -0.07216 0.02888 -0.04613 0.12952 0.08734 0.05370 -0.00899 -0.00065 -0.03163 -0.00269 -0.00203 0.08654 -0.00429 -0.00940 0.00937 -0.22619 -0.04905 0.04048 -0.24853 0.00611 0.19537 -0.71343 -0.10125 0.42035 -1.01565 -0.67256 0.67623 -1.74436 -0.20438 0.26706 -0.09254 -0.49294 -0.03592 0.41696 0.19744 -0.33166 -0.10269 0.09462 -0.09032 -0.12541 0.34379 -0.19990 0.00464 -0.06587 0.09299 0.09956 0.13798 -0.09973 -0.16059 -0.53347 0.08654 0.25887 -0.30073 -0.15364 -0.34533 0.07984 -0.07842 0.05269 0.31163 -0.06074 0.21916 -0.48132 0.13957 0.07884 -1.46883 0.07732 0.16822 1.94838 0.02786 -1.05449 0.82446 -0.18732 -0.08736 0.16820 0.01899 -0.07028 -0.18886 -0.07892 -0.09867 -0.05718 -0.09123 -0.01912 -0.01952 0.00590 -0.00704 -0.00579 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21758 0.80138 1.29336 0.98964 1.36686 0.42094 0.21931 0.52134 0.02027 0.01711 0.01504 1.13277 0.85882 0.99024 0.94069 1.10271 1.13103 1.04807 0.31112 0.32218 0.37856 1.13279 0.85878 0.99529 0.93112 1.36969 0.87677 1.03150 0.44124 0.18064 0.36293 1.15921 0.83108 0.83800 0.71781 0.97671 1.00611 1.12756 0.09632 0.15933 0.44193 1.15985 0.83020 0.89782 0.75668 0.89130 1.12697 0.88212 -0.07724 0.27956 0.28313 1.15963 0.83052 0.89399 0.62845 0.98897 0.95504 0.97692 0.14467 0.04572 0.30830 1.17442 0.81427 0.77921 0.26562 0.93225 0.77907 0.82669 -0.06927 0.06340 0.20101 1.17424 0.81420 0.76140 0.32317 0.81556 0.86554 0.91534 -0.07501 -0.00318 0.20917 1.17442 0.81416 0.74214 0.64032 0.79396 0.86423 0.87821 0.05671 -0.03126 0.25579 1.17415 0.81438 0.72367 0.71346 0.86370 0.95251 0.93567 0.13730 0.24343 0.19264 0.48542 0.17396 0.50281 0.21539 0.50489 0.25474 0.50489 0.25477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N N N C C C C H H H H 0.117166 -0.216194 -0.180752 -0.354040 -0.030380 0.067800 0.233340 0.199558 -0.188690 -0.750923 0.340610 0.281798 0.240369 0.240337 0.00000 2.84552250e+00 1.76322983e+00 -7.84613074e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2326 4.4817 -0.0002 8.5086 -63.1509 -67.0710 -65.7544 -0.4454 -0.0010 -0.0018 2.1745 -1.7456 -0.4289 -0.4454 -0.0010 -0.0018 76.2240 -37.9625 0.0015 13.6906 -14.8393 -0.0046 1.0947 -27.4798 0.0054 0.0037 -1250.5666 -1007.9858 -75.9415 55.6020 0.0459 28.7307 -0.0424 0.0401 -0.0372 -367.1461 -214.8598 -195.9667 -0.0147 0.0095 26.6069 0 -482.2367674 3.088E-9 1.526E-4 1.616704,-1.2978054,-0.3188986,-0.3311218,-0.0007106,-0.0013638 C01 [X(C4H4Br1N3O2)] 2.8455225 1.7632298 -0.0000785 @ -0.000016975 0.000025990 0.000000613 0.000122403 -0.000080137 0.000015061 0.000007891 0.000156732 0.000016139 0.000309314 -0.000529898 -0.000000836 -0.000196900 -0.000044406 -0.000000217 -0.000179805 -0.000083664 -0.000043629 0.000022499 0.000535868 0.000001787 0.000119760 -0.000200393 0.000011198 -0.000194789 0.000274118 0.000000745 -0.000057780 -0.000090170 0.000000101 -0.000009391 0.000029391 -0.000000943 0.000006304 0.000001363 -0.000000272 0.000033527 0.000002929 -0.000026854 0.000033942 0.000002277 0.000027106 201.9656999999999 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029322 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.9656999999999 0 1 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4267.inp" -scrdir="/scratch/" chk=000029322-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 000029322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 14 14 14 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 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 (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| 0.000563 0.000164 0.005146 0.001866 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.481034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.8057035679 109 251 109 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.219150 0.000000 4.920925 2.290608 0.000000 2.876846 4.216510 4.536849 0.000000 4.194042 3.629703 2.798582 2.253484 0.000000 3.639608 1.298462 1.286324 3.636919 2.486540 0.000000 4.087694 4.523884 4.105385 1.403439 1.345494 3.577435 0.000000 3.063948 2.343536 2.355228 2.214238 1.395174 1.452617 2.190008 0.000000 1.906512 2.890619 3.683254 1.394763 2.305458 2.561590 2.268577 1.403928 0.000000 5.421106 5.993728 5.304865 2.556544 2.534022 4.973781 1.495330 3.650396 3.705995 0.000000 3.052306 5.038416 5.544460 1.020973 3.235761 4.592646 2.175010 3.203323 2.147985 2.877744 0.000000 6.202892 6.261895 5.164303 3.428259 2.634195 5.105556 2.115831 3.968346 4.370832 1.100286 3.908562 0.000000 5.710021 6.557021 5.989678 2.910158 3.259231 5.602278 2.166506 4.257865 4.141177 1.105433 2.995001 1.787432 0.000000 5.709752 6.557137 5.990242 2.909837 3.259508 5.602526 2.166507 4.257999 4.141033 1.105431 2.994415 1.787444 1.789178 0.000000 C4H4BrN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9656999999999 AuxInfo=1/0/N:10,7,9,8,1,4,5,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,7.2,9.1,10.1/rA:14BrO1O1NN2NC3C3C3CHHHH/rB:;;;;s2s3;s4s5;s5s6;s1s4s8;s7;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;; 1.1239705 0.7742469 0.4597919 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= 2278 NPrTT= 11683 LenC2= 2186 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 2.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -481.946990386193 -481.925283864720 0.021706521472 -481.599023478622 0.326260386098 -481.887179948595 -0.288156469973 -481.908904461409 -0.021724512814 -482.157902280951 -0.248997819542 -482.149977347117 0.007924933834 -482.213522556924 -0.063545209807 -482.234243244854 -0.020720687930 -482.236542355939 -0.002299111085 -482.236748597017 -0.000206241078 -482.236772924514 -0.000024327497 -482.236774504818 -0.000001580305 -482.236774534995 -0.000000030176 -482.236774548620 -0.000000013625 -482.236774549627 -0.000000001007 -482.236774549638 -0.000000000011 -482.236774549649 -0.000000000012 -482.236774549656 -0.000000000006 -482.236774550 19 4.714472141596e+02 -2.090634907138e+03 6.531452148608e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18961416. IVT= 55705 IEndB= 55705 NGot= 939524096 MDV= 921495382 LenX= 921495382 LenY= 921483060 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523843 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18949400. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 3.28D+02 1.20D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 7.77D+02 1.16D+01. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 3.11D+00 3.63D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 4.67D-03 1.27D-02. 37 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 7.63D-07 1.20D-04. 13 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 5.45D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 8.81D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.146 0.983 105.147 0.014 0.001 37.224 281.754 39.459 224.502 0.044 0.011 54.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT331.900S Wed May 3 07:17:39 2017 -18.79333 -18.79096 -14.20909 -14.10384 -14.03201 -10.03022 -10.01045 -10.00143 -9.93389 -1.10387 -0.99085 -0.94698 -0.85793 -0.80560 -0.75339 -0.70594 -0.65220 -0.59425 -0.54615 -0.51462 -0.47482 -0.47291 -0.44392 -0.43973 -0.42436 -0.40948 -0.39238 -0.38142 -0.31691 -0.29909 -0.29323 -0.25980 -0.25872 -0.24773 -0.23914 -0.22788 -0.12920 -0.08046 -0.05679 -0.00147 0.00245 0.03664 0.03974 0.05167 0.07517 0.09448 0.11327 0.12069 0.12964 0.14658 0.15741 0.16033 0.19770 0.22469 0.23017 0.24275 0.25856 0.27109 0.29473 0.31149 0.33649 0.34445 0.34666 0.35866 0.36792 0.39743 0.41059 0.43990 0.43994 0.47463 0.49466 0.50471 0.52970 0.54295 0.54687 0.56557 0.59269 0.63696 0.65049 0.68795 0.74486 0.74854 0.76364 0.79399 0.80756 0.83560 0.87628 0.90373 0.93368 0.95862 1.03168 1.03464 1.08315 1.22285 1.27208 1.32977 1.42939 1.56472 1.74057 8.41380 22.33608 22.39738 22.59304 22.59505 31.33351 31.39573 31.51013 41.45937 41.55484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O N N N C C C C H H H H 0.117169 -0.216216 -0.180744 -0.353940 -0.030336 0.067764 0.233072 0.199683 -0.188676 -0.750871 0.340620 0.281793 0.240356 0.240325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O N N N C C C C 0.117169 -0.216216 -0.180744 -0.013320 -0.030336 0.067764 0.233072 0.199683 -0.188676 0.011604 0.00000 5.49319963e-01 -3.30229381e+00 7.87509835e-05 1.24146433e+02 9.82673364e-01 1.05147395e+02 1.36758197e-02 1.16960903e-03 3.72242606e+01 -6.9160 -0.0005 -0.0003 0.0001 3.1761 5.0276 38.1470 83.3845 132.9381 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 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 38.1350 83.3832 132.9371 140.6563 173.8130 193.9638 304.4919 315.2496 377.6692 405.2963 555.4487 607.4374 657.6960 681.1541 688.3776 720.2948 760.0266 955.1248 972.2739 1035.6541 1049.3649 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