Gaussian 09 GINC-KIMIK2069 CBGUSER 000291850 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.02319999999986 0 1 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17279.inp" -scrdir="/scratch/" chk=000291850.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291850 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 5 5 8 9 10 11 7 8 16 17 9 18 19 20 21 22 23 11 12 13 14 24 15 25 15 26 1.9034 1.2173 1.2167 1.5028 1.5044 1.4495 1.4869 1.5381 1.5416 1.1062 1.1031 1.54 1.1025 1.1073 1.1078 1.1123 1.1122 1.1062 1.4096 1.4121 1.4037 1.3914 1.0948 1.3922 1.0946 1.4019 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 2 2 3 7 7 7 8 8 16 6 6 6 9 9 18 4 4 4 6 6 20 4 4 4 7 7 22 4 4 11 5 5 10 10 10 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 3 11 11 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 12 10 13 13 14 24 24 15 25 25 15 26 26 13 14 14 107.4978 115.0993 113.6311 125.4133 117.3378 117.2458 106.7886 111.0755 111.137 111.0606 110.7722 106.075 106.4744 111.416 110.8477 111.1144 110.9663 106.0991 108.4175 112.6217 105.704 111.9289 110.9939 107.0131 108.0322 105.8502 112.395 111.0171 112.1076 107.2841 127.3576 114.6422 117.9997 121.6404 116.8183 121.5397 121.0647 118.5578 120.3765 118.7432 120.3392 120.9174 119.5105 120.0283 120.4611 119.3989 119.4613 121.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 2 2 3 3 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 12 12 4 4 11 11 5 5 10 10 10 10 24 24 11 11 25 25 12 12 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 20 21 6 20 21 7 22 23 7 22 23 11 12 11 12 10 13 10 13 9 18 19 9 18 19 9 18 19 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 5 13 5 13 14 24 14 24 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 13 -13.4642 -137.8794 105.6058 114.2548 -10.1603 -126.6751 17.3656 -101.6145 141.575 -111.2002 129.8197 13.0092 -53.2691 126.4455 71.2971 -108.9882 88.8837 -91.5719 -91.7141 87.8302 6.1156 127.4146 -114.6746 127.3493 -111.3517 6.5591 -114.8019 6.4971 124.4079 4.3909 129.2171 -111.2894 -116.8523 7.9739 127.4674 125.5406 -109.6332 9.8603 -14.4905 101.1533 -138.8723 -135.9818 -20.3379 99.6364 106.2236 -138.1326 -18.1583 -1.3764 179.1007 178.9174 -0.6055 -179.2991 0.3322 0.444 -179.9247 -179.1853 0.6598 0.3595 -179.7953 -0.044 179.8275 -179.6686 0.2029 -179.9936 0.0613 0.1622 -179.7829 179.8381 -0.2168 -0.0329 179.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5932 LenP2D= 20483. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.12D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00281 0.00428 0.00569 0.01226 0.01640 0.01843 0.02002 0.02085 0.02138 0.02149 0.02160 0.02269 0.02348 0.02993 0.03968 0.04628 0.04993 0.05102 0.05439 0.05776 0.05969 0.06423 0.06903 0.07030 0.08257 0.08407 0.09364 0.10038 0.10131 0.11433 0.15246 0.15615 0.15925 0.17972 0.20476 0.20732 0.21540 0.22342 0.22990 0.23820 0.24856 0.24983 0.25733 0.26874 0.27617 0.28331 0.28870 0.31441 0.31818 0.32559 0.32680 0.32838 0.32969 0.33066 0.33217 0.33566 0.33623 0.34333 0.34387 0.34544 0.36859 0.39869 0.40628 0.44063 0.44570 0.45999 0.47323 0.50012 0.67583 0.83779 0.94349 RFO step: Lambda=-7.60035481D-08. 1 2 0.00109296 0.00000059 0.00000067 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.70140 2.45175 2.46410 2.81324 2.82381 2.61363 2.76696 2.92100 2.91469 2.08834 2.08309 2.91935 2.08843 2.08352 2.08358 2.09907 2.08824 2.09502 2.73817 2.72775 2.68596 2.64315 2.06250 2.63583 2.06500 2.67654 2.06707 1.93701 2.21273 2.11751 2.14736 2.07274 2.05998 1.81445 1.92575 1.97252 1.91437 1.95173 1.88460 1.80873 1.92363 1.97426 1.91630 1.95347 1.88679 1.82336 1.93483 1.91255 1.95836 1.95895 1.87619 1.82538 1.93198 1.92532 1.93986 1.95365 1.88791 2.20321 2.07657 2.00076 2.17069 1.98422 2.12406 2.14512 2.08340 2.05467 2.09705 2.05508 2.12988 2.09099 2.08960 2.10257 2.09745 2.09146 2.09327 -0.20530 -2.31830 1.89682 3.12689 1.01390 -1.05417 -0.18165 -2.27232 1.92193 2.78137 0.69070 -1.39823 -0.09061 2.96845 -3.02362 0.03544 2.60916 -0.62980 -0.61450 2.42973 -0.61944 1.43012 -2.73861 1.43197 -2.80166 -0.68720 -2.73925 -0.68969 1.42476 0.50843 2.60573 -1.56242 -1.55085 0.54645 2.66149 2.64205 -1.54383 0.57121 0.49240 2.57778 -1.59220 -1.56227 0.52311 2.63631 2.62547 -1.57234 0.54086 -0.37267 2.87375 2.84835 -0.18842 -2.93613 0.20422 0.13225 -3.01059 -2.93110 0.15952 0.11605 -3.07652 -0.00158 3.13352 3.14124 -0.00685 3.11981 0.02637 0.03143 -3.06201 3.10666 -0.08292 -0.02839 3.06522 -0.00001 0.00002 0.00007 -0.00002 0.00005 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00005 -0.00009 0.00009 0.00003 -0.00014 0.00011 0.00000 0.00002 0.00001 -0.00013 0.00003 -0.00003 0.00007 -0.00009 0.00008 0.00000 -0.00003 0.00005 0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00003 -0.00015 -0.00005 0.00023 -0.00016 0.00001 -0.00003 0.00003 0.00003 0.00007 -0.00010 0.00017 -0.00009 -0.00003 -0.00010 0.00012 -0.00006 0.00001 -0.00001 0.00006 -0.00022 -0.00001 0.00017 0.00007 0.00003 -0.00013 0.00007 0.00009 -0.00012 0.00002 0.00005 -0.00006 -0.00014 0.00012 0.00003 -0.00003 0.00007 -0.00004 -0.00002 -0.00012 0.00013 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00004 -0.00057 -0.00030 -0.00054 -0.00010 0.00017 -0.00007 0.00083 0.00070 0.00091 0.00041 0.00028 0.00050 -0.00100 -0.00087 -0.00051 -0.00038 0.00031 0.00043 0.00057 0.00069 0.00044 0.00038 0.00021 0.00047 0.00041 0.00024 0.00033 0.00027 0.00010 0.00003 -0.00009 -0.00004 0.00005 -0.00008 -0.00002 0.00011 -0.00001 0.00004 -0.00076 -0.00066 -0.00070 -0.00071 -0.00060 -0.00064 -0.00064 -0.00053 -0.00057 -0.00022 -0.00035 -0.00035 -0.00048 0.00027 0.00038 0.00039 0.00050 0.00011 -0.00011 0.00021 -0.00001 -0.00003 0.00002 -0.00014 -0.00009 0.00036 0.00019 0.00059 0.00042 -0.00045 -0.00027 -0.00050 -0.00032 -0.00001 0.00003 0.00005 -0.00008 0.00004 -0.00005 -0.00009 0.00000 0.00013 -0.00003 -0.00001 -0.00007 -0.00003 0.00004 -0.00003 0.00006 -0.00008 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00008 0.00010 0.00003 -0.00002 -0.00003 0.00012 0.00004 -0.00016 0.00001 -0.00004 0.00003 0.00006 -0.00001 -0.00008 0.00005 0.00001 -0.00002 0.00014 -0.00009 -0.00005 0.00015 0.00005 -0.00020 0.00009 -0.00013 0.00005 -0.00003 -0.00002 0.00003 -0.00016 0.00012 0.00001 -0.00017 0.00015 0.00002 -0.00007 0.00010 -0.00003 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00078 0.00057 0.00090 0.00076 0.00054 0.00087 -0.00046 -0.00042 -0.00041 -0.00046 -0.00041 -0.00041 0.00023 -0.00014 0.00021 -0.00015 0.00044 0.00042 0.00018 0.00016 0.00054 0.00062 0.00053 0.00063 0.00072 0.00063 0.00060 0.00068 0.00059 -0.00078 -0.00072 -0.00083 -0.00090 -0.00083 -0.00094 -0.00092 -0.00085 -0.00096 -0.00004 -0.00016 -0.00015 -0.00008 -0.00020 -0.00019 -0.00010 -0.00022 -0.00021 -0.00052 -0.00050 -0.00017 -0.00015 0.00044 0.00043 0.00011 0.00010 0.00015 0.00011 0.00012 0.00008 -0.00003 0.00008 -0.00002 0.00009 -0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00015 -0.00013 -0.00003 0.00005 0.00010 -0.00017 0.00013 -0.00002 -0.00023 0.00011 0.00013 0.00000 -0.00001 -0.00020 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00020 -0.00019 0.00013 0.00001 -0.00013 0.00004 0.00003 -0.00007 0.00022 -0.00010 -0.00011 -0.00005 0.00013 -0.00008 0.00015 -0.00009 0.00000 -0.00007 0.00004 -0.00003 0.00016 -0.00010 -0.00008 0.00004 0.00007 -0.00008 -0.00014 0.00017 -0.00005 -0.00031 0.00026 0.00005 -0.00009 0.00017 -0.00008 -0.00004 -0.00014 0.00017 0.00010 -0.00003 -0.00007 0.00006 0.00002 -0.00007 0.00022 0.00026 0.00036 0.00066 0.00071 0.00080 0.00037 0.00028 0.00051 -0.00005 -0.00013 0.00009 -0.00077 -0.00101 -0.00029 -0.00053 0.00075 0.00085 0.00076 0.00085 0.00098 0.00100 0.00074 0.00110 0.00112 0.00086 0.00093 0.00095 0.00069 -0.00075 -0.00081 -0.00087 -0.00085 -0.00091 -0.00097 -0.00081 -0.00086 -0.00092 -0.00081 -0.00082 -0.00085 -0.00079 -0.00080 -0.00083 -0.00074 -0.00074 -0.00078 -0.00074 -0.00085 -0.00052 -0.00063 0.00071 0.00081 0.00049 0.00059 0.00026 0.00000 0.00033 0.00007 -0.00006 0.00010 -0.00016 0.00001 0.00034 0.00015 0.00062 0.00043 -0.00048 -0.00028 -0.00064 -0.00045 3.70137 2.45180 2.46421 2.81307 2.82395 2.61361 2.76673 2.92111 2.91483 2.08833 2.08309 2.91915 2.08844 2.08354 2.08361 2.09904 2.08825 2.09503 2.73815 2.72780 2.68599 2.64316 2.06249 2.63584 2.06501 2.67657 2.06708 1.93703 2.21269 2.11746 2.14735 2.07294 2.05979 1.81458 1.92575 1.97240 1.91441 1.95176 1.88452 1.80895 1.92353 1.97415 1.91626 1.95359 1.88671 1.82352 1.93473 1.91255 1.95829 1.95899 1.87615 1.82554 1.93187 1.92524 1.93990 1.95372 1.88782 2.20307 2.07674 2.00071 2.17039 1.98448 2.12411 2.14503 2.08357 2.05459 2.09700 2.05495 2.13005 2.09109 2.08957 2.10250 2.09751 2.09147 2.09321 -0.20508 -2.31804 1.89718 3.12755 1.01460 -1.05337 -0.18128 -2.27204 1.92244 2.78132 0.69056 -1.39814 -0.09138 2.96744 -3.02392 0.03490 2.60991 -0.62895 -0.61375 2.43058 -0.61846 1.43112 -2.73787 1.43308 -2.80053 -0.68633 -2.73832 -0.68875 1.42545 0.50768 2.60493 -1.56329 -1.55170 0.54555 2.66052 2.64125 -1.54469 0.57028 0.49159 2.57696 -1.59305 -1.56306 0.52231 2.63548 2.62473 -1.57309 0.54009 -0.37341 2.87290 2.84783 -0.18905 -2.93542 0.20504 0.13274 -3.00999 -2.93084 0.15953 0.11637 -3.07644 -0.00164 3.13362 3.14108 -0.00685 3.12016 0.02652 0.03205 -3.06158 3.10618 -0.08321 -0.02903 3.06477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.004349 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485089e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 5 5 8 9 10 11 7 8 16 17 9 18 19 20 21 22 23 11 12 13 14 24 15 25 15 26 1.9587 1.2974 1.3039 1.4887 1.4943 1.3831 1.4642 1.5457 1.5424 1.1051 1.1023 1.5449 1.1052 1.1025 1.1026 1.1108 1.1051 1.1086 1.449 1.4435 1.4214 1.3987 1.0914 1.3948 1.0928 1.4164 1.0938 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 2 2 3 7 7 7 8 8 16 6 6 6 9 9 18 4 4 4 6 6 20 4 4 4 7 7 22 4 4 11 5 5 10 10 10 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 3 11 11 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 12 10 13 13 14 24 24 15 25 25 15 26 26 13 14 14 110.9824 126.7804 121.3244 123.0346 118.759 118.0282 103.9603 110.3371 113.0174 109.6855 111.8256 107.9794 103.6326 110.2161 113.1169 109.796 111.9254 108.1051 104.471 110.8574 109.5812 112.206 112.2395 107.4975 104.5864 110.6943 110.3125 111.146 111.9361 108.169 126.2348 118.9784 114.6353 124.3715 113.6875 121.6996 122.9065 119.3698 117.7237 120.1518 117.7477 122.0333 119.8052 119.7255 120.4683 120.1752 119.8317 119.9357 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 2 2 3 3 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 12 12 4 4 11 11 5 5 10 10 10 10 24 24 11 11 25 25 12 12 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 20 21 6 20 21 7 22 23 7 22 23 11 12 11 12 10 13 10 13 9 18 19 9 18 19 9 18 19 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 5 13 5 13 14 24 14 24 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 -11.7629 -132.8287 108.6797 179.1577 58.0919 -60.3997 -10.4078 -130.1944 110.1187 159.3606 39.574 -80.1129 -5.1916 170.0797 -173.2409 2.0304 149.4937 -36.0849 -35.2083 139.2131 -35.4913 81.9397 -156.9108 82.0461 -160.523 -39.3735 -156.9475 -39.5166 81.633 29.1308 149.2975 -89.5199 -88.8573 31.3094 152.492 151.3785 -88.4548 32.7278 28.2126 147.6956 -91.2266 -89.5112 29.9719 151.0496 150.4284 -90.0886 30.9892 -21.3522 164.6537 163.1983 -10.7958 -168.2278 11.7012 7.5771 -172.4939 -167.9396 9.14 6.649 -176.2714 -0.0903 179.5374 179.9796 -0.3927 178.752 1.511 1.8009 -175.4401 177.9983 -4.7511 -1.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.899532 0.000000 5.855605 2.163004 0.000000 6.156833 3.557644 3.611265 0.000000 5.310359 1.217259 1.216719 3.071465 0.000000 7.940766 3.157869 3.546900 2.469582 3.236769 0.000000 7.852762 3.729349 3.147966 2.463566 3.302438 1.538051 0.000000 6.979180 3.107486 3.859438 1.502840 3.152005 1.541564 2.472186 0.000000 6.940659 4.098030 3.414567 1.504423 3.396780 2.465873 1.539980 2.425157 0.000000 4.714091 3.212069 3.230397 1.449548 2.529245 3.496354 3.446603 2.491557 2.472399 0.000000 4.166125 2.314093 2.312534 2.562816 1.486913 3.820687 3.805889 3.152983 3.258960 1.409641 0.000000 4.167505 4.472241 4.472357 2.408778 3.801387 4.761632 4.662521 3.568605 3.416884 1.412119 2.418717 0.000000 2.857119 3.160882 3.131217 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3.830008 2.183217 2.861059 2.208870 3.300821 1.107780 3.309270 2.568523 2.883629 3.623665 4.050041 4.598704 4.761024 2.357135 2.887569 4.207521 3.771886 0.000000 7.665064 4.131846 4.964440 2.097735 4.250016 2.200477 3.168877 1.112250 3.020311 3.224750 4.108796 3.998395 5.357334 5.259921 5.821635 2.985326 2.338054 3.720270 4.066538 1.784739 0.000000 7.664424 5.149613 4.510615 2.101039 4.497627 3.080029 2.199362 2.987387 1.112233 3.230579 4.238932 3.858735 5.458779 5.152281 5.821120 4.056254 3.488646 2.364366 3.032948 4.003255 3.211240 0.000000 6.454630 4.301143 3.113614 2.180590 3.342636 3.350625 2.208479 3.324272 1.106177 2.539193 3.099516 3.351269 4.185350 4.361957 4.698600 3.958937 4.169765 2.828345 2.374856 4.031415 4.028877 1.786555 0.000000 5.028040 5.302389 5.310999 2.564708 4.684933 5.012496 4.899235 3.755532 3.525818 2.161217 3.407850 1.094825 3.902132 2.162266 3.410540 5.679750 5.711458 5.641828 5.434547 4.007387 3.901928 3.646878 3.608390 0.000000 2.977203 3.216171 3.174368 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3.132834 3.880363 1.448978 0.000000 4.243244 4.807643 4.281087 2.435349 3.807500 4.779948 4.311736 3.850424 2.859650 1.443461 2.434502 0.000000 2.920364 2.769065 3.507051 3.793334 2.415855 5.965749 6.105665 4.519258 4.989585 2.506826 1.421350 2.809443 0.000000 2.933034 5.012911 4.974269 3.725731 4.254675 6.103885 5.662342 5.037835 4.238584 2.496717 2.815751 1.398693 2.433795 0.000000 1.958698 4.161885 4.669668 4.253761 3.709554 6.600551 6.428196 5.302143 5.129871 2.886940 2.440778 2.435531 1.394824 1.416364 0.000000 9.024823 5.942096 4.175364 2.886091 4.904949 1.105101 2.190400 2.179119 2.856431 4.189476 5.025967 5.183000 6.428231 6.532730 7.067368 0.000000 9.307002 5.900896 4.700451 3.334169 5.129732 1.102324 2.221905 2.204156 3.400892 4.631405 5.315655 5.718610 6.672446 6.996094 7.396971 1.785613 0.000000 8.383327 6.482328 5.600406 2.901044 5.616770 2.188892 1.105151 2.858222 2.182739 4.050485 5.141726 4.604379 6.267105 5.847636 6.560242 3.085359 2.458592 0.000000 9.201553 7.343104 5.939881 3.339549 6.284682 2.223305 1.102550 3.403967 2.207756 4.612275 5.860000 5.059126 7.078068 6.425545 7.314092 2.461639 2.750350 1.787258 0.000000 7.346488 3.561349 1.946368 2.144938 2.593950 2.209094 3.371017 1.102581 3.286554 2.902228 3.101979 4.283285 4.507817 5.373672 5.464754 2.396868 2.764897 3.918718 4.219186 0.000000 7.119961 3.696943 3.140455 2.135057 3.042257 2.215773 2.955833 1.110778 3.117409 2.899705 3.174682 4.181839 4.431130 5.208859 5.294635 3.080578 2.442007 2.971239 4.008571 1.784930 0.000000 6.639082 6.137679 5.238310 2.149680 5.091547 3.355878 2.199861 3.271325 1.105051 2.713239 4.106175 2.597675 4.978804 3.839189 4.868065 3.914126 4.199957 2.378826 2.767400 4.174806 3.669324 0.000000 7.328719 6.295766 4.785808 2.147596 5.068786 2.962781 2.212523 3.134653 1.108636 2.967420 4.348552 3.098282 5.422706 4.461248 5.468643 2.983796 4.012975 3.074818 2.433210 3.715391 3.992988 1.792829 0.000000 5.069246 5.793925 5.009791 2.670399 4.720143 4.755130 4.000671 4.156309 2.487200 2.195477 3.434237 1.091427 3.899747 2.137264 3.410725 5.090811 5.740271 4.350645 4.556698 4.708146 4.620386 2.054200 2.514836 0.000000 3.056987 2.396292 3.724032 4.665477 2.552400 6.670046 6.971807 5.157842 5.958849 3.475444 2.158843 3.901226 1.092752 3.438106 2.180950 7.126249 7.283237 7.103350 7.977780 5.000283 4.954234 6.002515 6.415170 4.991389 0.000000 3.041149 6.082600 6.023380 4.589531 5.341504 6.916069 6.294501 5.977153 4.834774 3.478539 3.908387 2.161036 3.425738 1.093845 2.184891 7.321926 7.832836 6.456986 6.949479 6.368978 6.178756 4.274893 4.944313 2.448872 4.348425 0.000000 0.8883203 0.2189070 0.1811667 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5862 LenP2D= 19942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.07D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -659.673712817858 -659.348426120321 0.325286697537 -659.556264037374 -0.207837917053 -658.301448103914 1.254815933461 -660.010515793842 -1.709067689929 -660.003774973096 0.006740820746 -660.025212607808 -0.021437634712 -660.027149166206 -0.001936558399 -660.027245860626 -0.000096694419 -660.027493506024 -0.000247645399 -660.027498157326 -0.000004651302 -660.027498697692 -0.000000540366 -660.027498784892 -0.000000087200 -660.027498800822 -0.000000015930 -660.027498801043 -0.000000000221 -660.027498801180 -0.000000000137 -660.027498801179 0.000000000002 -660.027498801181 -0.000000000003 -660.027498801 18 6.488776391469e+02 -3.511253752518e+03 1.213771566929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.42055672e-01 8.05873793e-01 -1.56328101e-01 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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019878880 -0.004855207 -0.000522706 0.023814540 -0.025772688 0.091881832 0.028499267 -0.042572467 -0.083965466 -0.008273992 -0.024400878 -0.001099283 -0.048896552 0.057993473 -0.006226044 0.009424467 -0.007852871 0.010011516 0.006105824 -0.010082575 -0.010712071 0.001892071 0.016181451 0.010258282 0.004656886 0.017989477 -0.007161236 0.012353851 0.018291489 0.001179485 -0.008785364 0.005469592 -0.000529135 0.002894819 0.000844662 -0.000599207 0.004186625 -0.013348685 0.001562455 -0.012861006 0.007979855 -0.002396117 0.003988699 0.004527266 -0.000189344 -0.000182916 0.001781208 -0.001097266 0.000272272 0.001392068 0.000466546 0.000539573 0.001479420 -0.000918042 0.000003830 0.002906961 0.000994252 -0.001303540 0.002706104 -0.003889704 0.001119463 -0.004778008 0.001193188 0.001309167 -0.004514791 -0.002239970 -0.002023451 0.001529458 0.003168047 0.002135791 -0.002407654 0.000886158 -0.000098973 0.000022245 -0.000155884 -0.000892470 -0.000508906 0.000099714 0.091881832 0.019180921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.072228335878 -660.072246641982 -0.000018306103 -660.072240919849 0.000005722133 -660.072246720663 -0.000005800814 -660.072246973175 -0.000000252512 -660.072246998461 -0.000000025286 -660.072247000795 -0.000000002334 -660.072247001086 -0.000000000291 -660.072247001084 0.000000000002 -660.072247001118 -0.000000000034 -660.072247001 10 6.481539819255e+02 -3.438578684998e+03 1.177918670108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789881 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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0.94103 1.35445 1.36239 0.18717 0.53934 0.53982 0.00887 0.02361 0.02482 1.13276 0.85884 0.98951 0.93346 1.10889 1.28451 0.89267 0.36655 0.42904 0.21789 1.13275 0.85885 0.98701 0.93968 0.98663 1.09272 1.20993 0.29527 0.34466 0.39459 1.15918 0.83106 0.81820 0.71773 0.95171 1.07198 1.04412 0.07284 0.28053 0.21014 1.15964 0.83054 0.88911 0.65669 0.96859 0.98632 0.95735 0.22391 0.20781 0.12140 1.17427 0.81424 0.72386 0.63810 0.88435 0.87478 0.90856 0.13126 0.11027 0.19888 1.17428 0.81424 0.72395 0.63512 0.86636 0.89213 0.90715 0.11665 0.12878 0.19807 1.17431 0.81422 0.73374 0.65455 0.81328 0.96092 0.86492 0.04936 0.20598 0.12144 1.17433 0.81422 0.73424 0.64218 0.86977 0.87625 0.88403 0.09126 0.15729 0.14447 1.17437 0.81405 0.76530 0.30922 0.84854 0.86430 0.86277 -0.06721 0.06250 0.01879 1.17429 0.81401 0.75686 0.36672 0.90780 0.82240 0.86107 -0.06229 0.03816 0.06637 1.17431 0.81410 0.74807 0.54363 0.91487 0.83833 0.88228 0.02973 0.20772 0.17970 1.17437 0.81397 0.75542 0.56360 0.89618 0.85124 0.87397 0.02733 0.15268 0.17209 1.17441 0.81403 0.75690 0.54146 0.91631 0.82904 0.86280 0.00672 0.18193 0.11205 1.17445 0.81406 0.73930 0.68053 0.76246 0.88598 0.89925 -0.02319 0.16980 0.13612 0.51367 0.25487 0.51297 0.25005 0.51400 0.25769 0.51313 0.25124 0.50500 0.19078 0.51149 0.25911 0.51502 0.24975 0.51318 0.24844 0.51668 0.22986 0.50418 0.20105 0.51214 0.23602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N N C C C C C C C C C C H H H H H H H H H H H 0.017471 -0.214130 -0.242099 -0.157496 -0.001361 -0.458577 -0.456748 -0.392717 -0.388052 0.347370 0.254615 -0.332721 -0.280833 -0.195653 -0.238745 0.231454 0.236972 0.228309 0.235633 0.304225 0.229409 0.235230 0.238375 0.253462 0.294766 0.251839 0.00000 1.69742073e+00 1.74389801e+00 -1.35963402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3144 4.4325 -3.4558 7.0855 -90.9325 -104.4520 -100.5979 4.2897 1.0317 1.5164 7.7283 -5.7912 -1.9371 4.2897 1.0317 1.5164 170.6011 -18.9265 -94.1320 39.4263 -13.6660 -23.2316 48.6574 7.7716 -46.0382 3.8187 -4203.5153 -997.4678 -769.9906 150.6458 147.9352 154.7907 287.5370 182.7511 295.1798 -866.3314 -812.9108 -302.5634 62.3387 65.6986 37.2312 0 -660.072247 5.784E-9 2.588E-5 5.7458043,-4.305622,-1.4401823,3.18927,0.7670363,1.1274335 C01 [X(C10H11Br1N2O2)] 1.6974207 1.743898 -1.359634 @ 0.000007104 -0.000002087 0.000011488 0.000006438 -0.000025984 0.000012097 0.000044854 -0.000037229 -0.000059403 -0.000023499 -0.000053918 0.000061998 -0.000028364 0.000083987 0.000011372 0.000035523 0.000003538 0.000022621 -0.000058466 -0.000003313 -0.000064097 -0.000023138 0.000010914 -0.000026604 0.000079200 0.000057311 0.000016024 0.000015335 -0.000019878 0.000008520 -0.000024533 -0.000043376 -0.000008895 0.000015067 0.000014006 -0.000000138 0.000002621 0.000014445 0.000008290 0.000003610 -0.000006001 0.000030988 -0.000032320 0.000007404 -0.000014783 0.000005335 0.000006858 -0.000000965 0.000002832 0.000008169 -0.000006159 -0.000000666 0.000001860 0.000004746 0.000010069 0.000009756 0.000000453 -0.000010444 0.000001457 -0.000002848 0.000000422 -0.000009322 -0.000004685 -0.000007708 -0.000005315 0.000008069 -0.000001984 0.000009453 -0.000002364 -0.000022705 0.000003577 -0.000004405 0.000012458 -0.000022228 -0.000001732 -0.000007039 -0.000004085 0.000000409 260.02319999999986 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291850 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.02319999999986 0 1 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18773.inp" -scrdir="/scratch/" chk=000291850-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 000291850 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000419 0.000078 0.076121 0.033426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.4338521950 173 399 173 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.429419 0.000000 6.346200 2.286495 0.000000 6.206836 4.259850 3.112886 0.000000 5.310059 1.297410 1.303947 3.124298 0.000000 8.543177 5.527661 4.116966 2.396410 4.575940 0.000000 8.328361 6.311538 5.073693 2.404625 5.298947 1.545725 0.000000 7.221866 4.018276 2.799193 1.488704 3.062372 1.542390 2.432809 0.000000 7.020375 5.744401 4.519420 1.494299 4.614628 2.429294 1.544851 2.458114 0.000000 4.845062 3.676338 2.981036 1.383075 2.576626 3.750743 3.702638 2.568029 2.508931 0.000000 4.255278 2.378059 2.374561 2.526183 1.464213 4.592403 4.878917 3.132834 3.880363 1.448978 0.000000 4.243244 4.807642 4.281086 2.435348 3.807500 4.779948 4.311736 3.850423 2.859650 1.443460 2.434501 0.000000 2.920364 2.769064 3.507050 3.793334 2.415855 5.965749 6.105664 4.519258 4.989585 2.506825 1.421350 2.809443 0.000000 2.933033 5.012910 4.974269 3.725732 4.254675 6.103885 5.662342 5.037835 4.238584 2.496717 2.815751 1.398693 2.433795 0.000000 1.958697 4.161885 4.669667 4.253762 3.709555 6.600551 6.428196 5.302143 5.129871 2.886940 2.440778 2.435531 1.394824 1.416365 0.000000 9.024823 5.942095 4.175364 2.886091 4.904949 1.105101 2.190399 2.179119 2.856431 4.189477 5.025967 5.182999 6.428231 6.532731 7.067368 0.000000 9.307001 5.900895 4.700450 3.334169 5.129731 1.102324 2.221905 2.204156 3.400892 4.631405 5.315655 5.718610 6.672445 6.996094 7.396971 1.785613 0.000000 8.383327 6.482327 5.600405 2.901044 5.616770 2.188891 1.105151 2.858222 2.182739 4.050485 5.141726 4.604379 6.267105 5.847636 6.560243 3.085359 2.458592 0.000000 9.201553 7.343103 5.939881 3.339549 6.284682 2.223304 1.102550 3.403967 2.207756 4.612275 5.860000 5.059126 7.078068 6.425546 7.314093 2.461638 2.750350 1.787257 0.000000 7.346488 3.561349 1.946368 2.144938 2.593950 2.209094 3.371016 1.102581 3.286554 2.902229 3.101979 4.283284 4.507817 5.373672 5.464754 2.396867 2.764896 3.918717 4.219185 0.000000 7.119961 3.696942 3.140455 2.135057 3.042257 2.215774 2.955832 1.110779 3.117410 2.899706 3.174683 4.181839 4.431130 5.208859 5.294636 3.080578 2.442007 2.971239 4.008571 1.784930 0.000000 6.639082 6.137678 5.238310 2.149680 5.091546 3.355877 2.199861 3.271324 1.105050 2.713239 4.106175 2.597675 4.978804 3.839189 4.868066 3.914125 4.199957 2.378826 2.767400 4.174806 3.669324 0.000000 7.328719 6.295765 4.785807 2.147595 5.068786 2.962781 2.212523 3.134653 1.108636 2.967419 4.348552 3.098282 5.422706 4.461249 5.468643 2.983796 4.012975 3.074817 2.433210 3.715391 3.992988 1.792828 0.000000 5.069245 5.793924 5.009790 2.670399 4.720143 4.755130 4.000672 4.156308 2.487200 2.195476 3.434237 1.091427 3.899747 2.137264 3.410725 5.090811 5.740271 4.350645 4.556699 4.708146 4.620386 2.054200 2.514837 0.000000 3.056986 2.396292 3.724032 4.665477 2.552400 6.670046 6.971806 5.157842 5.958849 3.475444 2.158843 3.901225 1.092752 3.438105 2.180949 7.126249 7.283236 7.103350 7.977780 5.000283 4.954234 6.002515 6.415170 4.991388 0.000000 3.041149 6.082599 6.023379 4.589530 5.341504 6.916069 6.294500 5.977152 4.834773 3.478538 3.908386 2.161035 3.425738 1.093844 2.184891 7.321925 7.832835 6.456986 6.949479 6.368977 6.178755 4.274893 4.944313 2.448872 4.348424 0.000000 C10H11BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 AuxInfo=1/0/N:6,7,14,12,8,9,13,15,10,11,1,4,5,2,3/E:(1,2)(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26BrO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s4s7;s4;s5s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8883205 0.2189070 0.1811667 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= 6216 NPrTT= 31458 LenC2= 5862 LenP2D= 19942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 5.07D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -659.711792258826 -659.835943384631 -0.124151125805 -660.021428619714 -0.185485235083 -659.522565304822 0.498863314892 -660.015150245618 -0.492584940796 -659.970309449328 0.044840796290 -660.071639329887 -0.101329880559 -660.071990837007 -0.000351507119 -660.072111431864 -0.000120594857 -660.072132427306 -0.000020995442 -660.072133239615 -0.000000812309 -660.072133394990 -0.000000155375 -660.072133405602 -0.000000010612 -660.072133406823 -0.000000001221 -660.072133406920 -0.000000000097 -660.072133406932 -0.000000000012 -660.072133406918 0.000000000014 -660.072133407 17 6.481543179291e+02 -3.438579224251e+03 1.177918920720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 402653184 MDV= 289268610 LenX= 289268610 LenY= 289238240 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915695. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.93D-15 1.23D-09 XBig12= 7.07D+02 2.17D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.93D-15 1.23D-09 XBig12= 3.75D+02 4.41D+00. 78 vectors produced by pass 2 Test12= 7.93D-15 1.23D-09 XBig12= 1.70D+00 1.75D-01. 78 vectors produced by pass 3 Test12= 7.93D-15 1.23D-09 XBig12= 1.85D-03 5.08D-03. 56 vectors produced by pass 4 Test12= 7.93D-15 1.23D-09 XBig12= 3.38D-07 5.95D-05. 8 vectors produced by pass 5 Test12= 7.93D-15 1.23D-09 XBig12= 2.27D-11 9.97D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.23D-09 XBig12= 4.23D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.257 -2.503 159.528 7.329 -8.982 79.685 424.220 -21.198 378.563 53.225 -39.470 161.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.400S 2018-04-10T17:43:38.000+02:00 -18.78988 -18.78700 -14.19854 -14.05674 -9.98981 -9.97482 -9.96835 -9.95756 -9.94228 -9.93861 -9.93712 -9.93196 -9.92364 -9.91922 -1.09402 -0.93824 -0.90294 -0.81876 -0.77130 -0.74663 -0.73198 -0.69340 -0.67742 -0.64510 -0.59325 -0.57064 -0.54678 -0.52805 -0.51035 -0.47482 -0.46914 -0.45980 -0.45092 -0.43525 -0.42141 -0.41489 -0.40421 -0.39874 -0.38507 -0.37902 -0.35807 -0.35054 -0.34034 -0.33045 -0.32952 -0.31066 -0.30151 -0.26097 -0.26011 -0.25680 -0.24976 -0.24664 -0.22529 -0.19239 -0.12466 -0.06094 -0.05245 -0.04617 0.03912 0.04324 0.05113 0.05548 0.06198 0.07116 0.07786 0.08377 0.09055 0.09885 0.10832 0.11966 0.12808 0.13645 0.14954 0.15971 0.16891 0.16988 0.17564 0.18291 0.19233 0.19834 0.20534 0.22783 0.23172 0.23504 0.24778 0.25730 0.26444 0.27094 0.27959 0.28761 0.30345 0.30932 0.31850 0.33465 0.33720 0.34174 0.35065 0.36424 0.37064 0.37284 0.37624 0.38949 0.39848 0.40524 0.41370 0.42023 0.42266 0.43138 0.43813 0.45463 0.46284 0.47197 0.48339 0.50843 0.51971 0.53147 0.55727 0.57188 0.59502 0.59631 0.60923 0.62895 0.64084 0.66995 0.70210 0.72662 0.73757 0.75808 0.79614 0.81868 0.86014 0.86651 0.88021 0.89248 0.92386 0.93878 0.94708 0.96940 0.97628 0.99358 1.00251 1.02320 1.04616 1.06464 1.07922 1.12526 1.15582 1.17457 1.22479 1.24079 1.25860 1.27657 1.33843 1.38262 1.42331 1.54026 1.58817 1.72107 7.56489 22.25454 22.48209 22.52410 22.54946 22.55722 22.59908 22.64169 22.65044 22.67001 22.74882 31.33805 31.52504 41.46800 41.54863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N N C C C C C C C C C C H H H H H H H H H H H 0.017483 -0.214139 -0.242103 -0.157609 -0.001324 -0.458639 -0.456656 -0.392634 -0.387781 0.347520 0.254689 -0.332825 -0.280843 -0.195740 -0.238800 0.231458 0.236970 0.228254 0.235598 0.304194 0.229373 0.235164 0.238306 0.253467 0.294755 0.251863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N N C C C C C C C C C C 0.017483 -0.214139 -0.242103 -0.157609 -0.001324 0.009789 0.007197 0.140933 0.085689 0.347520 0.254689 -0.079358 0.013912 0.056123 -0.238800 0.00000 1.58520789e+00 -2.28471436e+00 -1.93135450e-01 2.33256915e+02 -2.50301864e+00 1.59527540e+02 7.32862274e+00 -8.98179648e+00 7.96853669e+01 -15.2157 -10.2229 -4.5435 -0.0007 -0.0007 -0.0004 31.2013 43.7740 78.5185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5770 43.5197 78.5100 118.0784 126.4281 143.0634 193.3244 209.2397 225.4107 246.8216 263.4989 308.0024 351.8476 373.8131 437.9210 490.3789 516.8600 574.3553 581.8947 637.4171 664.7500 679.5226 719.5829 743.7715 789.5705 815.6781 857.7740 863.5637 901.4858 921.4245 927.4513 942.3023 949.4152 1004.9371 1062.6445 1081.2963 1087.4534 1108.6119 1120.8567 1168.1841 1171.7891 1174.9482 1195.5999 1229.4284 1248.6106 1262.9415 1308.8525 1319.9134 1323.1591 1332.2814 1352.0082 1356.9670 1369.1096 1419.0085 1469.5418 1471.7595 1483.7856 1487.7699 1500.7641 1537.4017 1604.7868 2955.3067 2969.6281 3012.4507 3016.0807 3036.4425 3040.9959 3083.6827 3096.5156 3161.7732 3182.7608 3188.6131 3.6847 3.8026 4.2079 5.1886 8.5596 5.0427 5.2619 3.3492 2.2465 5.5012 5.0746 6.3061 8.1926 5.0344 5.2673 4.5856 3.8793 2.1904 4.0350 7.4285 6.5837 7.5706 4.2145 2.8849 1.6613 7.1043 1.6302 1.8442 1.4206 1.4200 2.8185 2.3054 1.9760 1.8037 4.3791 1.6921 2.5450 1.6099 3.9566 1.6412 1.5146 1.4230 3.5284 1.3058 1.2373 1.4216 1.6598 1.2603 1.8131 1.8626 2.5841 2.4021 3.0292 4.2975 1.0930 1.2290 1.8604 1.1048 1.2965 8.5932 6.8686 1.0660 1.0619 1.0684 1.0645 1.0972 1.0939 1.1003 1.1049 1.0892 1.0923 1.0947 0.0020 0.0042 0.0153 0.0426 0.0806 0.0608 0.1159 0.0864 0.0673 0.1975 0.2076 0.3525 0.5976 0.4145 0.5952 0.6497 0.6106 0.4257 0.8050 1.7783 1.7141 2.0596 1.2858 0.9403 0.6102 2.7849 0.7067 0.8103 0.6802 0.7103 1.4284 1.2061 1.0494 1.0732 2.9134 1.1657 1.7732 1.1658 2.9287 1.3196 1.2253 1.1574 2.9717 1.1628 1.1365 1.3359 1.6752 1.2936 1.8703 1.9479 2.7830 2.6061 3.3455 5.0984 1.3907 1.5685 2.4133 1.4408 1.7205 11.9668 10.4221 5.4855 5.5174 5.7127 5.7055 5.9603 5.9604 6.1647 6.2418 6.4156 6.5194 6.5576 0.0952 0.7395 0.5087 2.3252 0.0700 0.9156 1.5403 4.7540 0.4929 2.6505 3.2406 8.4113 0.8099 1.0107 4.5592 4.2054 14.1494 2.1641 10.4343 2.7938 7.7178 32.3446 5.9108 2.2406 39.8273 36.1409 13.4798 2.9402 16.2951 0.1049 4.9997 0.8136 1.9653 9.3693 16.9809 1.9244 9.6169 2.1113 28.1259 15.0411 25.3977 14.5913 326.7575 45.1346 0.6850 16.6026 38.3930 1.0827 17.0801 44.7012 54.4576 47.4075 18.7756 5.1764 20.5014 149.3998 178.8999 1.4314 43.0267 65.4499 48.0553 35.8589 39.6328 21.4157 25.7397 35.4115 9.5514 28.4867 43.6982 2.0925 2.6335 9.9819 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.02 0.07 -0.02 -0.01 -0.05 -0.03 0.00 -0.04 0.01 -0.01 -0.09 -0.02 0.00 -0.05 0.04 0.02 0.25 0.11 0.02 0.14 0.05 -0.01 0.01 -0.01 -0.02 -0.10 0.00 -0.01 -0.11 -0.01 -0.01 -0.06 0.01 -0.03 -0.18 -0.01 0.00 -0.01 0.00 -0.03 -0.14 -0.01 -0.01 -0.04 -0.15 -0.01 0.34 0.18 0.05 0.40 0.30 0.06 0.12 0.05 0.02 0.25 -0.06 0.02 -0.03 0.20 -0.06 -0.04 0.07 0.03 -0.26 -0.19 -0.11 -0.11 0.01 -0.05 -0.26 -0.02 0.00 0.04 0.01 -0.04 -0.18 0.00 0.00 -0.01 -0.13 0.08 0.22 0.11 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