Gaussian 09 GINC-KIMIK2026 CBGUSER 000290764 EM64L-G09RevD.01 12-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 234.00579999999985 0 1 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23214.inp" -scrdir="/scratch/" chk=000290764.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 12 9 13 9 13 22 23 6 7 8 9 14 15 10 16 11 17 12 18 12 19 20 21 1.9114 1.3677 1.4854 1.2099 1.4456 1.0139 1.0176 1.5036 1.4026 1.4042 1.5068 1.1161 1.1152 1.3983 1.0894 1.3961 1.0949 1.396 1.091 1.3974 1.0914 1.1107 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 22 6 6 7 5 5 5 9 9 14 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 2 2 2 4 4 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 3 6 6 12 18 18 12 19 19 10 11 11 4 20 21 20 21 21 119.228 113.4555 113.0681 109.4003 119.792 120.2989 119.8968 112.073 109.4425 111.3039 108.6285 109.7714 105.3698 120.1642 120.4339 119.4018 120.2531 119.8097 119.9305 121.868 109.2241 128.875 119.1242 119.9936 120.8821 119.0699 120.0215 120.9086 119.2456 119.2637 121.4906 111.7459 99.6313 107.7423 112.5016 112.1249 112.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 22 22 22 23 23 23 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 6 4 20 21 2 20 21 2 20 21 9 14 15 9 14 15 10 16 10 16 11 17 11 17 2 3 2 3 2 3 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 10 4.7243 -177.1894 -75.0106 165.9369 48.5868 -53.392 57.7206 -174.4785 71.9416 -176.9458 -49.1449 -130.6303 108.7938 -7.2683 50.6477 -69.9282 174.0097 -178.3968 1.7195 0.3304 -179.5533 178.5083 -2.4368 -0.2123 178.8425 121.994 -60.0936 -116.9592 60.9532 -2.226 175.6863 -0.1409 179.9497 179.744 -0.1654 -0.0924 179.8391 -179.1461 0.7854 179.9016 -0.1702 -0.1898 179.7384 -179.7851 0.2867 0.2839 -179.6442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4425 LenP2D= 15144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 7.97D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00426 0.00754 0.00969 0.01441 0.01529 0.02056 0.02078 0.02088 0.02110 0.02124 0.02130 0.02133 0.02137 0.02770 0.04196 0.05325 0.05686 0.06108 0.06555 0.09848 0.11011 0.13213 0.14353 0.15812 0.15986 0.15998 0.16002 0.16035 0.16170 0.17504 0.18144 0.21557 0.22006 0.22869 0.23787 0.24321 0.24848 0.25000 0.25047 0.26385 0.29359 0.31906 0.31991 0.32170 0.32746 0.32876 0.33700 0.34374 0.34668 0.34752 0.34995 0.39838 0.41751 0.41847 0.44744 0.45234 0.45278 0.46138 0.46337 0.48393 0.50198 0.90649 RFO step: Lambda=-2.07323229D-08. 1 2 3 0.00224598 0.00000315 0.00000000 0.00000191 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.71846 2.61110 2.98802 2.38123 2.65766 1.92430 1.92660 2.88736 2.67562 2.68074 2.89119 2.09007 2.08076 2.67336 2.07124 2.66882 2.07002 2.66178 2.06677 2.66507 2.06680 2.07554 2.07923 1.99423 2.07737 2.04329 2.03282 2.10373 2.10640 2.07305 1.94947 1.91485 1.93110 1.86694 1.90423 1.89544 2.11367 2.09198 2.07754 2.11019 2.08626 2.08660 2.15981 1.95311 2.17023 2.07304 2.10359 2.10655 2.07663 2.10219 2.10437 2.08195 2.08146 2.11977 2.00964 1.74303 1.82265 1.96835 1.94698 1.96032 0.02013 -3.11319 -1.20731 2.96318 0.93370 -1.27474 0.71023 2.93543 1.32375 -2.97447 -0.74926 -2.05688 2.15918 0.06817 1.08524 -0.98188 -3.07289 -3.13446 0.00881 0.00661 -3.13331 3.13548 -0.02371 -0.00559 3.11840 1.88981 -1.24346 -2.29789 0.85203 -0.25067 2.89925 -0.00216 3.14006 3.13777 -0.00319 0.00016 3.14130 -3.12383 0.01731 3.13885 -0.00349 -0.00337 3.13747 -3.13787 0.00448 0.00418 -3.13666 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00040 -0.00016 0.00000 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00019 -0.00006 0.00007 0.00013 0.00008 -0.00005 -0.00003 0.00002 0.00003 0.00000 0.00005 -0.00001 -0.00009 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00007 0.00008 -0.00003 -0.00005 0.00005 -0.00004 -0.00001 0.00004 0.00006 -0.00010 0.00002 0.00006 0.00006 -0.00010 0.00012 -0.00016 -0.00001 0.00019 -0.00013 -0.00006 0.00007 -0.00056 -0.00054 -0.00074 -0.00027 -0.00025 -0.00046 -0.00056 -0.00065 -0.00056 -0.00046 -0.00055 -0.00046 0.00007 0.00007 -0.00003 -0.00003 -0.00005 0.00001 0.00005 0.00011 -0.00172 -0.00151 -0.00164 -0.00144 -0.00172 -0.00152 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00008 -0.00009 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00007 0.00008 -0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00004 0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00008 -0.00004 -0.00002 -0.00001 -0.00001 0.00016 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 0.00011 -0.00009 0.00004 -0.00007 -0.00004 0.00010 0.00013 0.00038 0.00023 0.00026 -0.00048 -0.00027 -0.00035 -0.00025 -0.00004 -0.00012 -0.00151 -0.00143 -0.00159 -0.00147 -0.00139 -0.00155 0.00008 0.00010 0.00004 0.00006 -0.00008 0.00000 -0.00005 0.00004 -0.00100 -0.00097 -0.00110 -0.00107 -0.00092 -0.00089 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00012 -0.00005 -0.00033 -0.00008 -0.00003 -0.00006 -0.00004 -0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 0.00019 -0.00002 0.00008 0.00018 0.00009 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00003 0.00005 -0.00008 0.00009 0.00017 -0.00003 -0.00006 0.00005 -0.00020 0.00009 0.00032 0.00024 0.00017 0.00033 -0.00104 -0.00082 -0.00110 -0.00052 -0.00029 -0.00057 -0.00207 -0.00209 -0.00215 -0.00193 -0.00195 -0.00201 0.00014 0.00017 0.00001 0.00003 -0.00013 0.00001 0.00001 0.00014 -0.00271 -0.00248 -0.00273 -0.00250 -0.00264 -0.00241 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 -0.00015 -0.00015 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.71834 2.61105 2.98769 2.38114 2.65763 1.92424 1.92656 2.88733 2.67560 2.68077 2.89120 2.09006 2.08079 2.67334 2.07123 2.66879 2.07005 2.66179 2.06677 2.66509 2.06681 2.07559 2.07924 1.99442 2.07735 2.04337 2.03301 2.10382 2.10634 2.07303 1.94941 1.91484 1.93108 1.86698 1.90421 1.89551 2.11366 2.09197 2.07755 2.11019 2.08624 2.08662 2.15985 1.95308 2.17023 2.07310 2.10357 2.10652 2.07667 2.10216 2.10436 2.08198 2.08151 2.11969 2.00972 1.74320 1.82261 1.96829 1.94703 1.96012 0.02023 -3.11287 -1.20707 2.96335 0.93404 -1.27578 0.70941 2.93434 1.32324 -2.97476 -0.74983 -2.05896 2.15710 0.06602 1.08331 -0.98382 -3.07490 -3.13432 0.00898 0.00662 -3.13327 3.13535 -0.02370 -0.00558 3.11855 1.88709 -1.24594 -2.30063 0.84952 -0.25331 2.89684 -0.00218 3.14006 3.13773 -0.00322 0.00015 3.14129 -3.12398 0.01716 3.13889 -0.00347 -0.00335 3.13748 -3.13789 0.00447 0.00416 -3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.008453 0.002247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142813e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 13 13 12 9 13 9 13 22 23 6 7 8 9 14 15 10 16 11 17 12 18 12 19 20 21 1.9677 1.3817 1.5812 1.2601 1.4064 1.0183 1.0195 1.5279 1.4159 1.4186 1.53 1.106 1.1011 1.4147 1.0961 1.4123 1.0954 1.4086 1.0937 1.4103 1.0937 1.0983 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 13 22 6 6 7 5 5 5 9 9 14 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 2 2 2 4 4 20 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 3 6 6 12 18 18 12 19 19 10 11 11 4 20 21 20 21 21 114.261 119.0246 117.0719 116.4721 120.5349 120.6879 118.7772 111.6962 109.713 110.6439 106.9676 109.1045 108.6005 121.1043 119.8615 119.0341 120.9048 119.5341 119.5534 123.7481 111.9052 124.3448 118.7763 120.527 120.6967 118.9822 120.4465 120.5713 119.2872 119.259 121.4539 115.1437 99.8684 104.4299 112.778 111.5536 112.3179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 22 22 22 23 23 23 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 6 4 20 21 2 20 21 2 20 21 9 14 15 9 14 15 10 16 10 16 11 17 11 17 2 3 2 3 2 3 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 1.1534 -178.3729 -69.1739 169.7778 53.4974 -73.037 40.6931 168.188 75.8455 -170.4243 -42.9294 -117.8507 123.7121 3.9061 62.1797 -56.2574 -176.0635 -179.5913 0.5047 0.3788 -179.5252 179.6497 -1.3587 -0.3203 178.6713 108.278 -71.2449 -131.6595 48.8175 -14.3625 166.1145 -0.1235 179.9122 179.7812 -0.183 0.0091 179.9831 -178.9823 0.9917 179.843 -0.2002 -0.1928 179.764 -179.7865 0.2567 0.2395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.00579999999985 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.830277 0.000000 7.067172 2.254303 0.000000 9.854278 2.426329 3.087715 0.000000 4.693941 3.446387 3.087940 5.585044 0.000000 6.197209 2.344814 2.454060 4.428233 1.503612 0.000000 4.172573 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.21256 0.78842 0.99129 1.36831 1.31337 0.21005 0.52988 0.51201 0.00986 0.02827 0.01933 1.13238 0.85927 0.95215 0.86859 1.08164 1.20606 1.14999 0.25595 0.38212 0.36409 1.13243 0.85925 0.97074 0.83546 1.21803 1.08804 1.11267 0.41573 0.21559 0.37950 1.15928 0.83120 0.83958 0.72774 1.08184 0.96222 1.05208 0.37669 0.15797 0.33089 1.17436 0.81401 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23.1456 21.0786 20.9177 23.9470 38.3941 48.0674 6.7574 7.8513 -8.0307 -5562.7621 -440.2955 -320.3180 36.1992 139.6315 -27.0544 -27.1662 -99.4424 -36.2787 -911.1120 -939.4711 -136.4343 -42.4670 -31.9381 -0.4203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757378 0.000000 7.260206 2.330565 0.000000 9.817514 2.523441 3.034330 0.000000 4.791993 3.407959 3.165463 5.598969 0.000000 6.319891 2.413977 2.470607 4.510001 1.527925 0.000000 4.249078 4.100437 4.427829 6.518586 1.415877 2.556854 0.000000 4.249246 4.255200 3.218220 6.068747 1.418588 2.561124 2.439456 0.000000 7.037055 1.381733 1.260090 3.100083 2.530555 1.529954 3.611121 3.135089 0.000000 2.927061 5.332236 5.435338 7.681534 2.464860 3.864076 1.414680 2.829807 4.803579 0.000000 2.928064 5.449770 4.493190 7.297353 2.462703 3.863612 2.825722 1.412279 4.450391 2.458882 0.000000 1.967726 5.887410 5.442105 8.006160 2.824274 4.352183 2.429781 2.431790 5.123476 1.408555 1.410296 0.000000 8.749988 1.581193 2.759822 1.406374 4.740698 3.867228 5.477919 5.316957 2.490941 6.578056 6.440281 6.983504 0.000000 6.770110 3.189649 2.706348 4.879928 2.167457 1.106017 3.293486 2.837568 2.133466 4.505264 4.177875 4.836670 4.525257 0.000000 6.785249 2.435093 3.321615 4.713885 2.175601 1.101093 2.643361 3.468173 2.157752 4.055745 4.637111 4.849632 4.010714 1.792365 0.000000 5.096642 4.019399 4.872024 6.533589 2.179775 2.762196 1.096054 3.436090 3.842483 2.169729 3.921738 3.420219 5.468104 3.556854 2.387703 0.000000 5.100578 4.283094 2.680113 5.695600 2.178145 2.762160 3.432768 1.095410 2.994262 3.925096 2.172682 3.424734 5.162256 2.766904 3.825417 4.343076 0.000000 3.030442 6.059503 6.422594 8.477550 3.455485 4.739708 2.183866 3.923492 5.699818 1.093687 3.449588 2.180144 7.304676 5.415852 4.739034 2.502215 5.018764 0.000000 3.029133 6.243353 4.971191 7.855693 3.453903 4.740751 3.919422 2.180857 5.169273 3.448477 1.093705 2.180398 7.085518 4.931556 5.605389 5.015425 2.506863 4.351432 0.000000 9.179196 2.074073 3.787839 2.092914 5.311807 4.481084 5.813337 6.045549 3.301978 6.900193 7.095338 7.460274 1.098330 5.243481 4.386526 5.630813 6.035927 7.495226 7.812319 0.000000 8.219868 2.139596 2.593087 2.079771 4.640540 4.073805 5.407609 4.971823 2.645157 6.335616 5.961675 6.563503 1.100281 4.776158 4.428438 5.579194 4.786963 7.098285 6.500999 1.826135 0.000000 10.554889 2.952039 3.782571 1.018298 6.149775 4.906998 7.012088 6.758433 3.665333 8.258175 8.039011 8.695404 2.098689 5.200607 4.932112 6.896083 6.416009 9.010941 8.654955 2.420686 2.989192 0.000000 9.722393 2.949607 2.617344 1.019513 5.553604 4.501396 6.638223 5.817032 3.066772 7.759070 7.060306 7.924679 2.079033 4.701143 4.911409 6.797274 5.276239 8.642033 7.509059 2.988712 2.384244 1.732596 0.000000 1.8780752 0.1753216 0.1730403 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4421 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 9.10D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.573457765459 -566.565937312529 0.007520452930 -566.733080473094 -0.167143160565 -566.753410803543 -0.020330330449 -566.820935712492 -0.067524908949 -566.822334295145 -0.001398582653 -566.822512960588 -0.000178665443 -566.822548937549 -0.000035976961 -566.822550087912 -0.000001150363 -566.822550326540 -0.000000238628 -566.822550348889 -0.000000022349 -566.822550349741 -0.000000000852 -566.822550349932 -0.000000000192 -566.822550349954 -0.000000000021 -566.822550349965 -0.000000000012 -566.822550350 15 5.558646223713e+02 -2.753920295008e+03 9.131433246680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.62678593e-01 6.41500013e-01 6.66894366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018988276 -0.002621138 -0.006505943 -0.008377925 0.030529409 0.002829464 -0.001652408 -0.070496756 -0.013217211 -0.007555012 0.001158737 -0.009511349 0.004349937 0.002165523 0.003445970 0.002041936 0.010211661 0.018073998 0.001718584 0.002958064 0.000686273 0.004928819 -0.007752465 0.001127145 0.003077824 0.051659299 0.015430282 -0.006445934 0.009837705 -0.000888065 -0.002908312 -0.010077076 -0.002469862 0.001808152 0.000151432 0.000599708 0.015412802 -0.002063356 -0.002398467 0.000679353 -0.001531647 -0.004611917 -0.000997258 -0.008834064 -0.003678456 0.001804639 0.003633149 0.001060378 -0.000471696 0.000325718 0.000175694 -0.002003307 0.000988591 -0.000585678 -0.001477156 -0.001179310 -0.000546906 0.002555750 -0.009470315 -0.001804314 0.005643990 0.000606147 0.002451756 0.008345133 0.008801282 0.004092063 -0.001489636 -0.009000589 -0.003754563 0.070496756 0.012768793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.835946113471 -566.836042738228 -0.000096624757 -566.836040843148 0.000001895080 -566.836043363086 -0.000002519938 -566.836043407059 -0.000000043973 -566.836043437271 -0.000000030211 -566.836043437695 -0.000000000425 -566.836043437787 -0.000000000091 -566.836043437801 -0.000000000014 -566.836043437801 0.000000000000 -566.836043438 10 5.552475025476e+02 -2.735582036338e+03 9.045601254187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699665. IVT= 88811 IEndB= 88811 NGot= 939524096 MDV= 873580260 LenX= 873580260 LenY= 873557018 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= 11476 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 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 -18.797489 -18.759450 -14.005242 -10.030009 -9.987151 -9.963651 -9.931619 -9.922807 -9.922491 -9.921687 -9.920183 -9.915631 -1.000243 -0.921532 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0.958942 0.963526 0.987987 1.011885 1.028294 1.047108 1.072569 1.104563 1.126770 1.170279 1.210855 1.290720 1.324229 1.364693 1.440816 1.657697 1.728420 7.407968 22.269169 22.428070 22.478079 22.518704 22.558564 22.615464 22.651315 22.681611 22.766713 31.420148 41.514568 41.532448 29.115926 29.117379 22.048630 15.957567 15.961215 15.957505 15.956108 15.955006 15.954843 15.954947 15.955054 15.954672 2.469124 2.785119 1.968979 1.382404 1.016939 1.290081 1.613289 1.624788 1.633325 1.443859 1.536603 1.683739 1.269039 1.143411 1.437788 1.312384 1.408771 1.386191 2.050273 1.344811 1.196239 1.316330 1.420783 1.521069 1.067863 1.743411 1.370529 1.715156 0.897348 2.364906 0.760527 1.214993 2.175744 1.448283 1.720798 1.800818 1.401543 1.423210 1.944001 2.320258 0.289324 0.328639 1.090527 0.575964 1.471154 1.454327 1.234565 1.275495 1.276974 1.535427 1.293467 1.316087 1.320907 1.251985 1.426735 1.438609 1.212779 1.344149 1.174755 1.368292 1.338898 1.387596 1.401619 1.331178 1.613855 1.474380 1.204689 1.441859 2.158669 1.883717 1.380829 1.489539 1.555528 1.686276 2.017723 2.018106 1.948337 1.798449 1.686196 1.874827 1.685532 2.122813 1.922116 1.685021 1.704427 2.246190 1.764880 2.447926 1.995752 2.139680 2.252136 2.247682 3.451785 2.137307 2.173857 2.205256 2.335970 2.033528 2.072347 2.500119 2.606143 2.673419 2.693662 2.660897 2.709526 2.819355 2.864159 3.018654 3.187561 2.885311 3.050001 2.972930 2.732645 2.949280 2.900665 2.714502 2.707638 2.721711 2.532996 2.808020 3.362726 2.758810 2.823911 2.919983 5.185366 5.119889 3.338048 57.404272 57.400832 57.393840 57.401372 57.407631 57.400886 57.382986 57.395852 57.382306 80.074843 105.848329 105.843289 5.552475025476D+02 PT1676.400S 2018-04-12T00:31:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O N C C C C C C C C C H H H H H H H H H H 0.016650 -0.252232 -0.227432 -0.519501 0.478775 -0.655760 -0.435102 -0.351411 0.263807 -0.168083 -0.184286 -0.233800 -0.321728 0.243935 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0.81402 0.81571 0.82672 0.86166 0.87729 0.91948 0.92577 0.94724 0.95894 0.96353 0.98799 1.01189 1.02829 1.04711 1.07257 1.10456 1.12677 1.17028 1.21085 1.29072 1.32423 1.36469 1.44082 1.65770 1.72842 7.40797 22.26917 22.42807 22.47808 22.51870 22.55856 22.61546 22.65132 22.68161 22.76671 31.42015 41.51457 41.53245 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 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 -18.79749 -18.75945 -14.00524 -10.03001 -9.98715 -9.96365 -9.93162 -9.92281 -9.92249 -9.92169 -9.92018 -9.91563 -1.00024 -0.92153 -0.83093 -0.80237 -0.75539 -0.71128 -0.69021 -0.65154 -0.61862 -0.56438 -0.54048 -0.51124 -0.49145 -0.46231 -0.44777 -0.43623 -0.41842 -0.41377 -0.40947 -0.39494 -0.38893 -0.36436 -0.36027 -0.34962 -0.34024 -0.32273 -0.31605 -0.31045 -0.27403 -0.26254 -0.25308 -0.23971 -0.23228 -0.22145 -0.21001 -0.05745 -0.05096 -0.04570 -0.03903 0.04125 0.04559 0.05293 0.05900 0.05971 0.08353 0.09471 0.10490 0.10986 0.11693 0.13106 0.14658 0.15579 0.15962 0.16329 0.17372 0.18827 0.19530 0.20121 0.20787 0.21307 0.25709 0.25820 0.27498 0.27724 0.29359 0.29630 0.31006 0.32342 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.21394 0.78262 1.00219 1.36811 1.28973 0.24068 0.54121 0.50033 0.01050 0.02920 0.01973 1.13251 0.85916 0.96058 0.89216 1.09146 1.16398 1.12907 0.30916 0.37016 0.35930 1.13252 0.85919 0.97227 0.86040 1.19008 1.05640 1.13334 0.42725 0.23895 0.40762 1.15912 0.83145 0.82542 0.69067 1.02072 0.97848 1.13879 0.26955 0.18919 0.43148 1.17441 0.81403 0.75616 0.39045 0.86483 0.92013 0.79086 -0.07637 -0.23838 0.14658 1.17420 0.81413 0.72278 0.73019 0.86011 0.95040 0.89553 0.08794 0.23737 0.16738 1.17441 0.81406 0.75465 0.54748 0.88834 0.93377 0.78562 0.10278 0.18004 0.22797 1.17439 0.81404 0.75427 0.55591 0.89431 0.93678 0.77984 0.09695 0.13506 0.20795 1.17468 0.81396 0.80832 0.25116 0.80832 0.83212 0.78168 0.08445 0.04740 0.10771 1.17439 0.81410 0.75588 0.51626 0.89949 0.92226 0.79233 0.05095 0.06005 0.19024 1.17439 0.81409 0.75596 0.51863 0.89043 0.93298 0.79017 -0.00399 0.11740 0.19209 1.17455 0.81402 0.74981 0.66346 0.76353 0.94630 0.80941 0.02908 0.03629 0.22598 1.17454 0.81424 0.75853 0.59580 0.77924 0.95503 0.80385 0.10066 0.21272 0.11350 0.50540 0.25266 0.50982 0.25156 0.51503 0.24473 0.51097 0.21994 0.51247 0.23705 0.51231 0.23731 0.51665 0.24598 0.51232 0.23671 0.49784 0.20172 0.49133 0.17979 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.001757 -0.267546 -0.278019 -0.534864 0.457282 -0.640029 -0.409099 -0.349510 0.290205 -0.175960 -0.182135 -0.212410 -0.308109 0.241940 0.238623 0.240238 0.269088 0.250489 0.250387 0.237376 0.250969 0.300441 0.328886 0.00000 1.34091714e+00 5.80989276e-01 4.88526134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4083 1.4767 1.2417 3.9165 -81.3794 -82.2161 -85.2737 2.0414 1.4419 -0.2464 1.5770 0.7403 -2.3173 2.0414 1.4419 -0.2464 218.7275 16.9358 28.9497 20.3429 17.9967 25.6977 46.0553 5.2484 8.5704 -5.0166 -4896.8693 -443.3858 -417.0245 23.9415 -13.2699 -21.7446 -13.9832 -169.4113 -22.3178 -901.1630 -965.6246 -151.5129 -36.3115 -59.0236 3.9104 0 -566.8360434 3.039E-9 1.363E-5 1.1724814,0.5503766,-1.7228579,1.5177534,1.0720212,-0.1832206 C01 [X(C9H10Br1N1O2)] 1.3409171 0.5809893 0.4885261 @ 0.000014958 0.000005353 0.000006247 -0.000037829 -0.000029468 0.000002355 -0.000004305 0.000019734 0.000013082 0.000002920 -0.000004050 -0.000012334 0.000018498 0.000028996 0.000000354 -0.000022437 -0.000011788 0.000011128 -0.000009336 -0.000009284 0.000015593 -0.000012268 -0.000008050 -0.000026062 0.000026392 -0.000009604 -0.000017597 0.000012850 -0.000009050 0.000008347 0.000019222 0.000010725 0.000010265 -0.000031462 0.000002206 -0.000013214 0.000034656 -0.000014621 0.000024524 -0.000010948 -0.000002985 0.000000118 0.000010567 0.000004539 -0.000007877 0.000000435 -0.000000682 0.000000197 0.000003698 -0.000002900 0.000001544 0.000000490 0.000001506 0.000002441 0.000000506 0.000000627 -0.000003029 0.000002845 0.000010616 -0.000007240 -0.000005479 0.000012057 -0.000002245 -0.000005431 0.000002374 -0.000012016 -0.000008541 0.000003749 0.000005420 234.00579999999985 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000290764 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23907.inp" -scrdir="/scratch/" chk=000290764-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 000290764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000104 0.000034 0.092172 0.035977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.478488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.9383418715 151 347 151 47 47 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 23 23 23 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 0 234.00579999999985 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757378 0.000000 7.260206 2.330565 0.000000 9.817514 2.523442 3.034330 0.000000 4.791993 3.407958 3.165464 5.598970 0.000000 6.319892 2.413976 2.470607 4.510002 1.527925 0.000000 4.249079 4.100436 4.427829 6.518586 1.415877 2.556854 0.000000 4.249246 4.255200 3.218220 6.068747 1.418588 2.561124 2.439456 0.000000 7.037056 1.381733 1.260090 3.100084 2.530555 1.529954 3.611121 3.135089 0.000000 2.927061 5.332236 5.435338 7.681534 2.464859 3.864076 1.414680 2.829806 4.803579 0.000000 2.928064 5.449770 4.493191 7.297354 2.462704 3.863612 2.825723 1.412279 4.450392 2.458881 0.000000 1.967726 5.887411 5.442106 8.006161 2.824274 4.352184 2.429782 2.431791 5.123477 1.408556 1.410296 0.000000 8.749988 1.581193 2.759821 1.406374 4.740698 3.867228 5.477919 5.316956 2.490941 6.578055 6.440281 6.983505 0.000000 6.770111 3.189649 2.706348 4.879928 2.167457 1.106017 3.293486 2.837568 2.133466 4.505264 4.177875 4.836671 4.525257 0.000000 6.785249 2.435093 3.321615 4.713886 2.175600 1.101092 2.643361 3.468173 2.157752 4.055745 4.637111 4.849632 4.010714 1.792365 0.000000 5.096642 4.019398 4.872024 6.533590 2.179774 2.762196 1.096053 3.436090 3.842483 2.169729 3.921738 3.420220 5.468103 3.556854 2.387703 0.000000 5.100578 4.283094 2.680113 5.695601 2.178145 2.762161 3.432768 1.095410 2.994263 3.925096 2.172682 3.424734 5.162257 2.766904 3.825417 4.343076 0.000000 3.030442 6.059503 6.422594 8.477550 3.455485 4.739708 2.183867 3.923492 5.699818 1.093687 3.449588 2.180144 7.304676 5.415853 4.739035 2.502215 5.018765 0.000000 3.029132 6.243353 4.971192 7.855693 3.453903 4.740751 3.919422 2.180857 5.169274 3.448476 1.093704 2.180397 7.085518 4.931556 5.605389 5.015425 2.506863 4.351431 0.000000 9.179196 2.074074 3.787839 2.092914 5.311807 4.481084 5.813337 6.045548 3.301978 6.900192 7.095338 7.460274 1.098330 5.243480 4.386526 5.630813 6.035927 7.495226 7.812318 0.000000 8.219868 2.139596 2.593086 2.079771 4.640540 4.073805 5.407609 4.971822 2.645157 6.335616 5.961675 6.563503 1.100281 4.776158 4.428438 5.579194 4.786963 7.098286 6.500999 1.826135 0.000000 10.554890 2.952039 3.782571 1.018298 6.149776 4.906999 7.012089 6.758433 3.665333 8.258176 8.039012 8.695405 2.098689 5.200607 4.932113 6.896083 6.416010 9.010942 8.654955 2.420687 2.989192 0.000000 9.722393 2.949608 2.617344 1.019513 5.553605 4.501396 6.638223 5.817032 3.066772 7.759070 7.060307 7.924679 2.079033 4.701143 4.911409 6.797274 5.276239 8.642034 7.509059 2.988712 2.384244 1.732596 0.000000 C9H10BrNO2 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 0 234.00579999999985 AuxInfo=1/0/N:7,8,10,11,6,13,5,12,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s3s6;s7;s8;s1s10s11;s2s4;s6;s6;s7;s8;s10;s11;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8780750 0.1753216 0.1730403 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= 4753 NPrTT= 23941 LenC2= 4421 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 9.10D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.593177568871 -566.543819928840 0.049357640031 -566.717215100714 -0.173395171874 -566.677657551120 0.039557549594 -566.810315569141 -0.132658018021 -566.835510707128 -0.025195137986 -566.835859061058 -0.000348353931 -566.836019516547 -0.000160455489 -566.836038383237 -0.000018866690 -566.836041298306 -0.000002915069 -566.836041383508 -0.000000085202 -566.836041405685 -0.000000022178 -566.836041409003 -0.000000003318 -566.836041409207 -0.000000000204 -566.836041409222 -0.000000000015 -566.836041409214 0.000000000008 -566.836041409 16 5.552474887663e+02 -2.735581988293e+03 9.045601162460e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 939524096 MDV= 873580012 LenX= 873580012 LenY= 873556770 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617895. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 6.79D-15 1.39D-09 XBig12= 2.88D+02 7.15D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.79D-15 1.39D-09 XBig12= 9.11D+01 2.73D+00. 69 vectors produced by pass 2 Test12= 6.79D-15 1.39D-09 XBig12= 5.58D-01 1.75D-01. 69 vectors produced by pass 3 Test12= 6.79D-15 1.39D-09 XBig12= 6.46D-04 4.00D-03. 49 vectors produced by pass 4 Test12= 6.79D-15 1.39D-09 XBig12= 1.08D-07 7.55D-05. 5 vectors produced by pass 5 Test12= 6.79D-15 1.39D-09 XBig12= 1.06D-11 5.48D-07. 1 vectors produced by pass 6 Test12= 6.79D-15 1.39D-09 XBig12= 2.48D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.836 7.093 107.887 13.208 -11.111 78.217 291.832 16.712 231.723 36.882 -40.343 129.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.900S 2018-04-12T00:35:21.000+02:00 -18.79749 -18.75944 -14.00524 -10.03000 -9.98715 -9.96365 -9.93163 -9.92281 -9.92249 -9.92169 -9.92019 -9.91564 -1.00024 -0.92153 -0.83093 -0.80237 -0.75539 -0.71128 -0.69021 -0.65154 -0.61862 -0.56438 -0.54048 -0.51124 -0.49145 -0.46231 -0.44776 -0.43623 -0.41842 -0.41377 -0.40947 -0.39494 -0.38893 -0.36436 -0.36027 -0.34961 -0.34025 -0.32273 -0.31605 -0.31045 -0.27403 -0.26254 -0.25308 -0.23971 -0.23227 -0.22145 -0.21001 -0.05745 -0.05097 -0.04570 -0.03903 0.04125 0.04560 0.05297 0.05900 0.05970 0.08354 0.09473 0.10490 0.10988 0.11693 0.13105 0.14658 0.15579 0.15962 0.16327 0.17373 0.18829 0.19531 0.20121 0.20787 0.21307 0.25713 0.25820 0.27498 0.27723 0.29358 0.29630 0.31006 0.32340 0.32593 0.33144 0.34316 0.34785 0.35036 0.36714 0.37906 0.38342 0.39082 0.40375 0.41189 0.41925 0.42068 0.42987 0.43959 0.45307 0.46332 0.47319 0.47566 0.50563 0.52098 0.52553 0.54272 0.56016 0.60906 0.61809 0.63842 0.64849 0.66714 0.68208 0.73256 0.76908 0.77303 0.81405 0.81576 0.82674 0.86167 0.87733 0.91946 0.92577 0.94724 0.95894 0.96353 0.98797 1.01190 1.02829 1.04711 1.07256 1.10459 1.12677 1.17026 1.21082 1.29071 1.32422 1.36468 1.44083 1.65772 1.72846 7.40802 22.26917 22.42808 22.47808 22.51870 22.55856 22.61546 22.65131 22.68161 22.76671 31.42015 41.51457 41.53245 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.001750 -0.267655 -0.278114 -0.534857 0.457230 -0.640241 -0.409142 -0.349466 0.290568 -0.175956 -0.182146 -0.212353 -0.308126 0.241982 0.238656 0.240243 0.269131 0.250487 0.250380 0.237366 0.250958 0.300438 0.328866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C 0.001750 -0.267655 -0.278114 0.094447 0.457230 -0.159604 -0.168899 -0.080335 0.290568 0.074531 0.068234 -0.212353 0.180198 0.00000 1.39207757e+00 6.48080373e-01 1.27379874e-01 1.91835527e+02 7.09272934e+00 1.07886733e+02 1.32079695e+01 -1.11108392e+01 7.82169927e+01 -7.0023 -0.0007 -0.0005 -0.0005 2.1690 6.4807 10.1637 31.3161 42.7181 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 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