Gaussian 09 GINC-KIMIK2070 CBGUSER 000203396 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.9277999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3419.inp" -scrdir="/scratch/" chk=000203396.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 000203396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 10 13 7 5 6 7 15 8 9 10 11 16 12 17 13 14 18 14 19 15 21 20 1.88 1.8918 1.2067 1.3459 1.465 1.4603 1.3209 1.4037 1.4045 1.4783 1.397 1.0921 1.3967 1.0903 1.3573 1.3986 1.0903 1.3988 1.0899 1.4464 1.0891 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 8 3 3 4 6 6 11 6 6 12 1 1 7 8 8 14 9 9 14 2 2 10 11 11 12 5 5 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 8 9 9 4 10 10 11 16 16 12 17 17 7 13 13 14 18 18 14 19 19 10 15 15 12 21 21 13 20 20 114.6203 124.2266 121.1479 119.7512 119.1648 119.5683 121.2668 119.4962 127.1522 113.3504 118.8477 120.8897 120.2485 118.8949 120.7618 120.3413 115.2657 123.5095 121.2248 120.5047 119.4522 120.043 120.4451 119.5611 119.9937 123.4003 117.6698 118.9298 120.0397 119.9816 119.9786 122.5103 116.9652 120.5244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 7 7 5 5 6 6 4 4 4 4 9 9 4 4 8 8 3 3 4 4 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 9 9 19 19 2 2 10 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 6 6 6 6 7 7 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 9 8 9 3 10 3 10 13 20 11 16 11 16 12 17 12 17 1 13 1 13 14 18 14 18 14 19 14 19 2 15 2 15 12 21 12 21 11 21 11 21 5 20 5 20 -178.9311 0.2411 -139.3124 40.7735 41.4873 -138.4268 178.7987 -0.8393 -2.0806 178.2814 0.4026 -179.5339 -179.7393 -1.1037 0.1733 178.8089 -179.9596 -0.4628 0.1281 179.625 1.2337 -178.7507 -179.1616 0.8541 -0.3487 179.5829 -178.9933 0.9383 -0.2581 179.864 -179.7571 0.365 -0.1996 179.6939 179.7834 -0.3231 0.2232 -179.8985 -179.708 0.1703 0.0862 -179.7921 179.9636 0.0853 179.5428 -0.523 -0.3568 179.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4780 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.01008 0.01610 0.01748 0.01812 0.01831 0.02008 0.02053 0.02085 0.02098 0.02106 0.02110 0.02119 0.02120 0.02126 0.02186 0.02342 0.04329 0.14964 0.15921 0.15972 0.16000 0.16013 0.16039 0.17925 0.18669 0.21184 0.21970 0.22029 0.23608 0.23643 0.24694 0.24929 0.25059 0.25921 0.27842 0.30810 0.33365 0.34118 0.34505 0.34787 0.34839 0.34890 0.35180 0.36647 0.37747 0.41061 0.41836 0.44768 0.45447 0.45908 0.47326 0.51039 0.54474 0.56312 0.60040 0.84900 RFO step: Lambda=-3.95996700D-08. 1 2 0.00074611 0.00000025 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.63152 3.67281 2.38029 2.60716 2.75425 2.74553 2.51869 2.67765 2.67910 2.79819 2.66829 2.05942 2.66233 2.06417 2.61807 2.66929 2.06947 2.67321 2.06968 2.71516 2.06968 2.06417 1.98307 2.17453 2.12436 2.07073 2.12101 2.06108 2.10073 2.13433 2.16703 1.98180 2.08008 2.10549 2.09750 2.08949 2.08423 2.10942 2.01160 2.15702 2.11453 2.10990 2.07674 2.09654 2.10182 2.08349 2.09786 2.16425 2.04550 2.07344 2.08432 2.09967 2.09919 2.15099 2.01688 2.11529 -3.11237 -0.02335 -2.64445 0.46817 0.54801 -2.62255 -3.10656 0.02910 -0.02159 3.11407 0.00177 -3.13307 3.11605 -0.04174 0.00408 3.12948 -3.11961 0.01159 -0.00664 3.12456 -0.01318 3.12065 3.13447 -0.01488 0.00142 -3.14099 -3.12405 0.01672 0.00369 -3.13443 -3.12735 0.01771 -0.01389 3.12981 3.13613 -0.00336 -0.00433 3.13521 3.13809 -0.00554 0.00174 -3.13780 3.13984 0.00029 -3.12851 0.00595 0.01112 -3.13761 0.00002 0.00001 0.00007 -0.00007 -0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00010 0.00005 0.00002 0.00003 0.00006 -0.00002 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00007 -0.00004 -0.00003 0.00011 -0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00003 0.00003 -0.00040 -0.00035 -0.00040 -0.00035 -0.00014 -0.00008 -0.00014 -0.00009 0.00003 0.00005 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00011 0.00013 0.00006 0.00008 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00007 -0.00003 0.00003 -0.00014 -0.00003 0.00015 0.00003 -0.00001 0.00003 -0.00009 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00006 0.00006 -0.00004 -0.00002 -0.00011 0.00014 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00006 0.00000 0.00034 -0.00043 -0.00075 -0.00076 -0.00107 -0.00042 -0.00046 -0.00006 -0.00009 -0.00006 -0.00015 -0.00016 -0.00004 0.00016 0.00027 0.00015 0.00011 -0.00016 -0.00019 0.00032 0.00028 0.00036 0.00032 -0.00001 -0.00002 -0.00012 -0.00014 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00013 0.00001 -0.00009 -0.00015 -0.00001 -0.00013 0.00001 0.00015 0.00001 0.00017 0.00004 -0.00015 -0.00006 -0.00005 0.00003 0.00019 0.00007 0.00008 -0.00012 0.00000 0.00021 0.00001 0.00001 0.00007 -0.00006 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00008 0.00013 -0.00008 -0.00005 0.00000 0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00001 -0.00003 -0.00006 0.00009 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 0.00004 0.00037 -0.00083 -0.00110 -0.00116 -0.00142 -0.00056 -0.00054 -0.00020 -0.00018 -0.00003 -0.00010 -0.00009 0.00004 0.00018 0.00031 0.00008 0.00006 -0.00017 -0.00019 0.00043 0.00041 0.00041 0.00040 -0.00002 -0.00002 -0.00015 -0.00015 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00013 -0.00001 -0.00011 -0.00014 -0.00002 -0.00014 -0.00001 0.00014 0.00002 0.00015 0.00003 -0.00019 -0.00011 -0.00009 -0.00002 3.63171 3.67288 2.38037 2.60704 2.75425 2.74574 2.51871 2.67766 2.67917 2.79813 2.66830 2.05941 2.66231 2.06417 2.61803 2.66926 2.06947 2.67323 2.06967 2.71512 2.06968 2.06417 1.98309 2.17450 2.12438 2.07081 2.12114 2.06100 2.10068 2.13433 2.16711 1.98172 2.08007 2.10549 2.09750 2.08954 2.08417 2.10943 2.01157 2.15696 2.11463 2.10994 2.07671 2.09654 2.10181 2.08348 2.09789 2.16426 2.04550 2.07343 2.08430 2.09967 2.09922 2.15095 2.01691 2.11531 -3.11233 -0.02297 -2.64528 0.46707 0.54686 -2.62397 -3.10712 0.02856 -0.02179 3.11389 0.00174 -3.13317 3.11596 -0.04170 0.00426 3.12978 -3.11952 0.01165 -0.00681 3.12436 -0.01275 3.12106 3.13488 -0.01449 0.00141 -3.14101 -3.12419 0.01657 0.00370 -3.13443 -3.12732 0.01774 -0.01392 3.12968 3.13612 -0.00347 -0.00447 3.13520 3.13796 -0.00556 0.00189 -3.13779 3.13999 0.00032 -3.12870 0.00584 0.01102 -3.13762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.003437 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.009699e-08 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 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 10 13 7 5 6 7 15 8 9 10 11 16 12 17 13 14 18 14 19 15 21 20 1.9217 1.9436 1.2596 1.3796 1.4575 1.4529 1.3328 1.417 1.4177 1.4807 1.412 1.0898 1.4088 1.0923 1.3854 1.4125 1.0951 1.4146 1.0952 1.4368 1.0952 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 6 4 4 4 8 3 3 4 6 6 11 6 6 12 1 1 7 8 8 14 9 9 14 2 2 10 11 11 12 5 5 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 8 9 9 4 10 10 11 16 16 12 17 17 7 13 13 14 18 18 14 19 19 10 15 15 12 21 21 13 20 20 113.6214 124.5914 121.717 118.6441 121.5246 118.0914 120.363 122.2882 124.1619 113.5489 119.1798 120.6358 120.1778 119.7192 119.4173 120.8607 115.2562 123.5884 121.1538 120.8882 118.9887 120.1231 120.4256 119.3753 120.1988 124.0021 117.1984 118.7994 119.4229 120.3024 120.2746 123.2428 115.559 121.1971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 7 7 5 5 6 6 4 4 4 4 9 9 4 4 8 8 3 3 4 4 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 9 9 19 19 2 2 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 6 6 6 6 7 7 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 8 9 8 9 3 10 3 10 13 20 11 16 11 16 12 17 12 17 1 13 1 13 14 18 14 18 14 19 14 19 2 15 2 15 12 21 12 21 11 21 11 21 5 20 5 -178.3257 -1.3376 -151.5158 26.8241 31.3989 -150.2612 -177.9926 1.6675 -1.2369 178.4232 0.1012 -179.5114 178.5366 -2.3914 0.2339 179.3059 -178.7403 0.6638 -0.3803 179.0239 -0.7552 178.8001 179.592 -0.8527 0.0816 -179.9656 -178.9947 0.9581 0.2116 -179.5898 -179.1837 1.0149 -0.796 179.3248 179.6869 -0.1924 -0.2482 179.6346 179.7996 -0.3177 0.0998 -179.783 179.8996 0.0168 -179.2506 0.3409 0.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.9277999999999 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.436681 0.000000 3.098810 5.278752 0.000000 4.174002 4.652494 2.307284 0.000000 4.692208 4.121976 3.547188 1.345913 0.000000 5.392069 6.110145 2.819807 1.464992 2.366550 0.000000 2.844628 4.254831 1.206678 1.460251 2.480872 2.547860 0.000000 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-0.03205 0.02960 -0.06459 0.03033 -0.08975 -0.04850 -0.14408 -0.01805 -0.04924 0.03728 -0.00756 0.02080 0.00696 0.02793 -0.06113 -0.03119 -0.01658 0.03044 0.12968 0.05809 -0.11086 -0.11132 0.01166 -0.03331 0.05727 -0.00451 0.02001 0.03401 -0.02473 -0.99153 -0.13273 -0.22764 -0.90782 -0.10521 0.21299 -0.14290 -0.70210 0.02955 0.01753 0.00322 0.01724 -0.01349 -0.01143 -0.00733 0.00124 0.00029 0.00565 -0.00006 -0.00016 0.01216 0.00181 0.00066 0.00081 0.00006 0.00086 0.00025 0.00048 0.00007 -0.00002 0.00014 -0.00109 -0.00025 -0.00019 0.00234 0.00262 0.00089 -0.00120 0.00528 0.00492 -0.00482 0.00118 0.00016 -0.00115 0.00241 0.00686 -0.00382 -0.00780 0.00589 0.00933 0.00049 0.01575 0.06832 -0.00506 0.07103 -0.00573 -0.00131 0.07037 -0.00067 -0.02145 -0.02859 -0.00603 -0.01314 0.00375 -0.19130 0.00589 -0.01277 0.00876 -0.01981 0.00394 0.00122 -0.00171 -0.00022 -0.01240 -0.00662 0.01410 -0.00555 -0.01311 0.00031 0.00239 0.00820 0.01742 -0.02039 -0.03753 0.01797 -0.09447 -0.19926 0.10705 0.37739 0.09892 0.61895 -0.50653 0.04121 0.15650 -0.33064 0.46772 -0.59358 -0.09967 -0.47902 0.04353 -0.17365 -0.29974 0.06167 -0.27787 -0.43510 -1.21076 -0.00271 -0.19181 -0.26559 -0.26825 0.51675 -0.31510 -0.29137 0.24358 1.65647 -0.47607 -0.63272 -0.77791 1.36750 0.70057 1.48244 -0.27440 -0.37783 -0.09888 0.31536 -0.03842 0.10629 -0.12779 0.34447 -0.17268 -0.11049 0.26971 0.22745 -0.07103 -0.37178 -0.44197 0.02512 -0.83381 -0.85508 -0.71828 -2.13917 -2.53424 1.53132 -0.63938 0.26754 0.04108 0.79958 -0.10164 0.27867 -0.14148 -0.12587 -0.12592 -0.05122 -0.22570 0.00225 0.67342 0.68215 -0.08788 0.07132 1.07866 -0.15987 -0.15703 -0.55564 0.29064 2.51144 0.61196 0.76564 3.34588 0.39522 -0.01184 0.13172 2.42264 -0.15503 -0.10703 -0.01224 -0.06321 0.04267 0.14096 0.07186 -0.02374 -0.00336 -0.00201 -0.00322 0.00911 -0.03998 -0.05172 -0.02723 -0.01170 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21502 0.80259 1.21486 1.10981 1.33147 0.36002 0.28644 0.50558 0.02205 0.00551 0.01600 1.21559 0.79994 0.95166 1.35851 1.35181 0.16837 0.49108 0.52667 0.00786 0.01339 0.01505 1.13243 0.85920 0.97220 0.84573 1.26658 1.10592 1.04383 0.36830 0.22919 0.35816 1.15932 0.83083 0.83541 0.77365 0.98347 0.93486 1.11590 0.20700 0.09343 0.41271 1.15986 0.83015 0.90315 0.75821 1.06678 0.95661 0.86306 0.07300 0.06409 0.25880 1.17437 0.81406 0.76638 0.29647 0.77374 0.94429 0.86005 -0.13921 -0.11603 0.10510 1.17442 0.81399 0.79113 0.14596 0.89489 0.84847 0.79148 -0.01793 0.08977 0.14214 1.17436 0.81405 0.75653 0.53199 0.93831 0.89752 0.79252 0.05969 0.15413 0.21751 1.17435 0.81406 0.75559 0.53074 0.93002 0.90065 0.79959 0.08106 0.17516 0.21341 1.17439 0.81390 0.73370 0.74886 0.86483 0.87072 0.84887 0.07158 -0.07129 0.25959 1.17438 0.81411 0.75639 0.52120 0.92215 0.90081 0.79995 0.00111 0.13516 0.20032 1.17438 0.81413 0.75629 0.51332 0.92324 0.89760 0.80186 0.01075 0.11015 0.20667 1.17448 0.81388 0.74717 0.65876 0.81445 0.93228 0.82034 -0.07552 -0.04992 0.24336 1.17439 0.81414 0.75745 0.52321 0.94821 0.87903 0.79093 0.14885 0.03023 0.17369 1.17432 0.81417 0.76206 0.50597 0.84903 0.94987 0.82107 0.09177 0.17644 0.20719 0.51088 0.21313 0.51304 0.22334 0.51733 0.24617 0.51761 0.24674 0.50621 0.22628 0.51820 0.24475 -0.9299 -2.1291 -0.4731 2.3710 -90.2537 -104.4352 -105.3021 -2.7025 -0.7580 -5.2928 9.7433 -4.4382 -5.3051 -2.7025 -0.7580 -5.2928 -245.7442 -33.4911 -12.7579 -67.3942 -6.4165 -1.7929 -68.0913 -5.2767 -7.4757 15.9825 -5076.3921 -1152.3030 -232.6040 -39.8392 -58.1262 -28.0631 -53.7961 -53.3244 -42.7587 -1027.6111 -997.9061 -228.5703 -37.5937 -16.8443 -7.0113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.9277999999999 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535535 0.000000 3.087447 5.374568 0.000000 4.210119 4.719357 2.377508 0.000000 4.756984 4.174018 3.647359 1.379650 0.000000 5.425268 6.166757 2.897353 1.457488 2.374688 0.000000 2.883367 4.332700 1.259596 1.452871 2.508028 2.541966 0.000000 5.751909 7.111044 2.822180 2.508316 3.648225 1.416950 3.035201 0.000000 6.592226 6.835331 4.219613 2.465800 2.740700 1.417720 3.757873 2.459374 0.000000 1.921718 2.951008 2.423601 2.454072 2.836633 3.826811 1.480740 4.477360 4.874236 0.000000 7.124611 8.469566 4.114518 3.787849 4.770670 2.439756 4.425522 1.411997 2.822019 5.875820 0.000000 7.812783 8.240263 5.167178 3.761611 4.125098 2.444411 4.945831 2.832403 1.408845 6.180945 2.441217 0.000000 2.925437 1.943568 3.660684 2.781848 2.437299 4.235034 2.496911 5.179595 4.994114 1.385421 6.531718 6.386380 0.000000 8.051435 8.975690 5.132647 4.284860 4.972421 2.828088 5.223376 2.456985 2.450403 6.610814 1.412530 1.414600 7.054793 0.000000 4.247725 2.897347 4.102010 2.332992 1.332836 3.612131 2.843649 4.792924 4.048749 2.429338 6.012543 5.442807 1.436801 6.293671 0.000000 5.159091 6.946880 2.239952 2.751652 4.026801 2.183846 2.762852 1.089799 3.449611 4.167409 2.174501 3.922122 5.078730 3.442332 4.975934 0.000000 6.690066 6.413463 4.727015 2.661640 2.408519 2.173549 4.024095 3.443494 1.092312 4.872557 3.914197 2.180999 4.713779 3.444769 3.592262 4.346096 0.000000 7.602279 9.254041 4.563955 4.670042 5.738324 3.428397 5.093501 2.166057 3.917114 6.551677 1.095116 3.436497 7.332153 2.178797 6.932106 2.490658 5.009251 0.000000 8.722414 8.877660 6.181649 4.631968 4.765203 3.434208 5.883653 3.927611 2.167521 7.033234 3.436782 1.095228 7.100351 2.181566 6.036308 5.017318 2.506502 4.346643 0.000000 5.133502 2.998098 5.192746 3.301788 2.055685 4.429915 3.935172 5.681269 4.605359 3.427050 6.811961 5.951690 2.209848 6.937712 1.092313 5.952835 3.950749 7.772721 6.393190 0.000000 9.099921 10.066667 6.129734 5.380045 6.035184 3.923304 6.295622 3.448211 3.442692 7.697115 2.180807 2.182376 8.148500 1.095227 7.362430 4.345304 4.351561 2.514741 2.517654 7.967949 0.000000 0.6962188 0.1828052 0.1464169 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4771 LenP2D= 16488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.97D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -595.092664419148 -594.752871358047 0.339793061100 -595.156907027492 -0.404035669445 -595.316810544051 -0.159903516558 -595.344029289695 -0.027218745644 -595.358303413422 -0.014274123727 -595.359648357267 -0.001344943845 -595.359847235779 -0.000198878512 -595.359902920936 -0.000055685156 -595.359906110621 -0.000003189685 -595.359907261617 -0.000001150997 -595.359907299328 -0.000000037710 -595.359907315571 -0.000000016243 -595.359907315968 -0.000000000397 -595.359907316063 -0.000000000095 -595.359907316079 -0.000000000015 -595.359907316 16 5.754755596515e+02 -3.075004645975e+03 1.054916579167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 402653184 MDV= 311014722 LenX= 311014722 LenY= 310987385 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.65846970e-01 -8.37649348e-01 -1.86117024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.010046140 0.016353535 0.003945766 0.018829781 -0.007129361 -0.001177308 -0.023362380 0.071851602 0.015342239 -0.005046150 0.006526972 0.000430684 -0.006506150 -0.021241311 -0.002720965 0.016805046 0.004016983 0.000843999 0.016366942 -0.060792894 -0.013103291 0.005913249 0.006807626 -0.003336879 0.007230077 -0.005947576 0.001836028 -0.016587503 0.013057968 0.002633982 -0.004520598 0.007978094 -0.004769115 -0.005276253 -0.007742491 0.003899645 -0.010019413 -0.023907631 -0.005422640 -0.011145164 0.001309877 0.000021800 0.014876725 -0.003643184 0.000081587 -0.000341545 -0.001266717 0.000065721 0.002912191 -0.001055915 0.000087617 -0.001360726 0.002491749 -0.001574697 -0.001778360 -0.002622333 0.001658988 -0.002741463 0.004564879 0.001023332 -0.004294446 0.000390128 0.000233506 0.071851602 0.014762036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.369230233618 -595.369267391829 -0.000037158211 -595.369264028365 0.000003363464 -595.369267949131 -0.000003920766 -595.369268004589 -0.000000055458 -595.369268033597 -0.000000029008 -595.369268034902 -0.000000001305 -595.369268034932 -0.000000000029 -595.369268034975 -0.000000000043 -595.369268034986 -0.000000000012 -595.369268035 10 5.748789607351e+02 -3.057906872115e+03 1.046742473526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 402653184 MDV= 311014722 LenX= 311014722 LenY= 310987385 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= 13530 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 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 -18.763903 -14.119513 -14.079862 -10.040564 -10.008311 -10.002380 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5.748789607351D+02 PT1382.800S Mon Nov 6 14:28:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O N N C C C C C C C C C C H H H H H H 0.130627 0.100062 -0.181540 -0.346562 0.066302 0.520759 0.325687 -0.336604 -0.374645 -0.315142 -0.225591 -0.208388 -0.079273 -0.240128 -0.351892 0.275991 0.263629 0.236499 0.235649 0.267510 0.237049 0.00000 -10.00238 -9.98046 -9.96904 -9.92128 -9.92051 -9.91972 -9.91965 -9.91886 -1.00400 -0.96038 -0.84058 -0.81129 -0.78417 -0.77399 -0.73200 -0.69363 -0.69095 -0.62982 -0.61981 -0.56314 -0.56056 -0.52039 -0.50892 -0.46513 -0.44735 -0.44431 -0.41831 -0.41245 -0.40033 -0.39682 -0.38631 -0.37793 -0.36344 -0.35687 -0.33353 -0.33308 -0.31816 -0.29612 -0.28985 -0.28053 -0.27480 -0.26388 -0.24396 -0.23978 -0.23000 -0.21920 -0.12531 -0.09301 -0.07206 -0.04912 -0.04614 -0.03966 0.02792 0.03002 0.03646 0.03921 0.05847 0.06442 0.06635 0.06924 0.08664 0.10019 0.12260 0.12421 0.13236 0.13972 0.15301 0.16128 0.16876 0.19348 0.19919 0.20681 0.22975 0.23314 0.24488 0.25230 0.26184 0.27255 0.27422 0.29830 0.30896 0.31934 0.32603 0.32925 0.33598 0.34248 0.35344 0.35551 0.36164 0.36764 0.37878 0.38015 0.38551 0.39182 0.39841 0.40215 0.40706 0.42522 0.42827 0.43025 0.44543 0.45546 0.46123 0.46755 0.47054 0.48005 0.49326 0.49941 0.52634 0.56021 0.56703 0.58598 0.61128 0.62062 0.62560 0.64003 0.66194 0.66817 0.69802 0.74099 0.76278 0.78759 0.81980 0.86563 0.89299 0.89663 0.91510 0.93386 0.93696 0.95861 0.99269 1.00012 1.00536 1.01762 1.03659 1.11669 1.15929 1.18090 1.25753 1.30724 1.40218 1.44202 1.47650 1.70820 7.11594 8.76055 22.25118 22.30969 22.50947 22.52905 22.53467 22.54553 22.61839 22.66193 22.66957 22.75725 31.42679 31.47523 41.55264 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 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 -18.76390 -14.11951 -14.07986 -10.04056 -10.00831 -10.00238 -9.98046 -9.96904 -9.92128 -9.92051 -9.91972 -9.91965 -9.91886 -1.00400 -0.96038 -0.84058 -0.81129 -0.78417 -0.77399 -0.73200 -0.69363 -0.69095 -0.62982 -0.61981 -0.56314 -0.56056 -0.52039 -0.50892 -0.46513 -0.44735 -0.44431 -0.41831 -0.41245 -0.40033 -0.39682 -0.38631 -0.37793 -0.36344 -0.35687 -0.33353 -0.33308 -0.31816 -0.29612 -0.28985 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-2.37875 -0.17891 -0.12911 -0.03146 -0.05561 0.04072 -0.02368 -0.12928 -0.07849 -0.01781 0.00894 -0.00353 0.00713 -0.05045 -0.04286 -0.02233 -0.00633 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21657 0.79735 1.20283 1.09890 1.34165 0.35923 0.28847 0.51948 0.02148 0.00514 0.01641 1.21713 0.79393 0.94830 1.34812 1.35208 0.18428 0.49227 0.53483 0.00747 0.01401 0.01574 1.13253 0.85912 0.97560 0.86981 1.27791 1.05462 1.04151 0.40065 0.23370 0.37972 1.15935 0.83083 0.83625 0.77453 0.98652 0.91894 1.11577 0.19890 0.07383 0.41862 1.15997 0.83004 0.91009 0.78155 1.06270 0.92367 0.86538 0.08014 0.06381 0.27402 1.17439 0.81409 0.76560 0.31087 0.77293 0.95028 0.84799 -0.13373 -0.11732 0.14587 1.17448 0.81405 0.78857 0.18095 0.88055 0.83953 0.78565 -0.01527 0.07367 0.15606 1.17438 0.81407 0.75637 0.54245 0.93136 0.91208 0.77302 0.04865 0.15199 0.22000 1.17437 0.81407 0.75475 0.54678 0.92681 0.90972 0.78197 0.05437 0.17261 0.22201 1.17448 0.81391 0.73554 0.76842 0.85487 0.85730 0.82929 0.06055 -0.06287 0.26730 1.17441 0.81413 0.75602 0.53384 0.91530 0.90941 0.78108 0.00443 0.11672 0.21830 1.17441 0.81414 0.75558 0.52894 0.91760 0.90685 0.78189 0.01225 0.09818 0.22128 1.17454 0.81391 0.74757 0.66386 0.79770 0.92335 0.81223 -0.04261 -0.06958 0.25225 1.17443 0.81416 0.75738 0.53493 0.94304 0.88511 0.77203 0.14606 0.01283 0.19846 1.17434 0.81414 0.76634 0.50194 0.85024 0.96366 0.80278 0.07573 0.17598 0.20760 0.50884 0.20026 0.51117 0.21900 0.51495 0.25208 0.51519 0.25265 0.50873 0.21641 0.51517 0.25081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O N N C C C C C C C C C C H H H H H H 0.132475 0.091837 -0.225176 -0.313545 0.048650 0.469019 0.321755 -0.324376 -0.357457 -0.298781 -0.223635 -0.211122 -0.073212 -0.238433 -0.332741 0.290908 0.269827 0.232965 0.232160 0.274862 0.234019 0.00000 -3.71665057e-01 -1.00342288e+00 -1.39458644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9447 -2.5504 -0.3545 2.7428 -90.5021 -103.9648 -106.5470 -3.1410 -0.3478 -4.3818 9.8359 -3.6268 -6.2091 -3.1410 -0.3478 -4.3818 -251.9308 -37.6030 -3.4018 -70.0062 -6.1364 0.1628 -68.2726 -4.8937 -3.4614 12.6989 -5172.9035 -1239.1566 -181.4675 -26.3307 -32.9083 -20.8139 -21.6324 -30.8356 -4.3441 -1043.4928 -1022.2514 -242.2082 -28.1053 -9.0948 -5.1771 0 -595.369268 4.577E-9 3.271E-5 7.3127202,-2.6964287,-4.6162915,-2.3352585,-0.2585839,-3.2577576 C01 [X(C10H6Br2N2O1)] -0.3716651 -1.0034229 -0.1394586 @ 0.000018571 0.000012881 0.000008880 0.000004934 -0.000004298 0.000004171 -0.000047845 0.000056309 -0.000003874 -0.000036619 -0.000143175 0.000000378 -0.000044288 0.000083166 -0.000000258 0.000028126 0.000039027 0.000001695 0.000126575 0.000012566 0.000007665 -0.000001183 0.000002805 0.000008395 -0.000032070 -0.000012001 -0.000003699 -0.000060453 -0.000048347 -0.000005360 -0.000004634 -0.000016733 0.000000807 0.000009945 -0.000007459 -0.000001270 -0.000025524 0.000011341 -0.000004077 0.000003379 0.000016024 -0.000004083 0.000053415 -0.000005682 0.000007315 0.000002734 -0.000002128 -0.000006153 0.000005040 -0.000000225 -0.000002709 0.000002778 0.000000856 -0.000001342 0.000002453 0.000002936 -0.000005658 -0.000005708 -0.000003537 0.000002753 0.000000377 0.000005674 -0.000003574 323.9277999999999 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000203396 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H6Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.9277999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3952.inp" -scrdir="/scratch/" chk=000203396-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 000203396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000034 0.000977 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.119834e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.9162006156 164 374 164 51 51 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 21 21 21 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 0 323.9277999999999 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535536 0.000000 3.087446 5.374568 0.000000 4.210119 4.719357 2.377508 0.000000 4.756984 4.174019 3.647358 1.379650 0.000000 5.425268 6.166758 2.897354 1.457488 2.374688 0.000000 2.883366 4.332700 1.259596 1.452871 2.508028 2.541967 0.000000 5.751908 7.111044 2.822180 2.508316 3.648224 1.416950 3.035200 0.000000 6.592225 6.835331 4.219613 2.465799 2.740699 1.417720 3.757872 2.459374 0.000000 1.921719 2.951008 2.423601 2.454071 2.836633 3.826811 1.480739 4.477359 4.874235 0.000000 7.124610 8.469566 4.114518 3.787849 4.770670 2.439756 4.425522 1.411998 2.822019 5.875819 0.000000 7.812782 8.240263 5.167178 3.761610 4.125097 2.444410 4.945831 2.832402 1.408845 6.180944 2.441217 0.000000 2.925437 1.943568 3.660683 2.781848 2.437299 4.235034 2.496910 5.179594 4.994113 1.385421 6.531718 6.386379 0.000000 8.051434 8.975690 5.132647 4.284860 4.972420 2.828087 5.223376 2.456985 2.450403 6.610813 1.412530 1.414600 7.054792 0.000000 4.247725 2.897347 4.102010 2.332992 1.332836 3.612131 2.843648 4.792924 4.048748 2.429338 6.012543 5.442807 1.436801 6.293670 0.000000 5.159090 6.946880 2.239952 2.751652 4.026801 2.183847 2.762852 1.089799 3.449611 4.167409 2.174501 3.922122 5.078730 3.442332 4.975934 0.000000 6.690066 6.413463 4.727015 2.661640 2.408519 2.173549 4.024095 3.443494 1.092312 4.872557 3.914197 2.180998 4.713780 3.444769 3.592261 4.346096 0.000000 7.602279 9.254041 4.563956 4.670042 5.738324 3.428397 5.093501 2.166058 3.917115 6.551677 1.095116 3.436497 7.332153 2.178797 6.932106 2.490658 5.009252 0.000000 8.722414 8.877660 6.181649 4.631968 4.765203 3.434208 5.883653 3.927611 2.167521 7.033234 3.436783 1.095229 7.100352 2.181566 6.036308 5.017319 2.506502 4.346643 0.000000 5.133502 2.998098 5.192745 3.301788 2.055684 4.429914 3.935171 5.681268 4.605358 3.427049 6.811961 5.951689 2.209848 6.937711 1.092312 5.952834 3.950749 7.772721 6.393190 0.000000 9.099921 10.066668 6.129734 5.380045 6.035184 3.923304 6.295623 3.448212 3.442693 7.697115 2.180808 2.182376 8.148500 1.095227 7.362430 4.345304 4.351562 2.514742 2.517654 7.967948 0.000000 C10H6Br2N2O 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 0 323.9277999999999 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrBrO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s1s7;s8;s9;s2s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6962187 0.1828052 0.1464169 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= 5050 NPrTT= 25503 LenC2= 4771 LenP2D= 16488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 8.97D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -595.098234229788 -594.416481176599 0.681753053189 -594.962150536395 -0.545669359796 -595.236049686680 -0.273899150284 -595.351961451875 -0.115911765196 -595.362765559784 -0.010804107908 -595.368345860126 -0.005580300342 -595.369138408766 -0.000792548640 -595.369258094365 -0.000119685599 -595.369265176846 -0.000007082481 -595.369265758735 -0.000000581889 -595.369265791017 -0.000000032282 -595.369265797637 -0.000000006620 -595.369265798709 -0.000000001073 -595.369265798859 -0.000000000150 -595.369265798905 -0.000000000046 -595.369265798912 -0.000000000007 -595.369265799 17 5.748790069485e+02 -3.057907028770e+03 1.046742555407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884707. IVT= 101512 IEndB= 101512 NGot= 402653184 MDV= 311014458 LenX= 311014458 LenY= 310987121 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652806 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789766. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.73D-15 1.52D-09 XBig12= 7.66D+02 1.86D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.73D-15 1.52D-09 XBig12= 2.66D+02 3.30D+00. 63 vectors produced by pass 2 Test12= 8.73D-15 1.52D-09 XBig12= 2.12D+00 3.03D-01. 63 vectors produced by pass 3 Test12= 8.73D-15 1.52D-09 XBig12= 2.18D-03 5.03D-03. 57 vectors produced by pass 4 Test12= 8.73D-15 1.52D-09 XBig12= 5.38D-07 8.22D-05. 17 vectors produced by pass 5 Test12= 8.73D-15 1.52D-09 XBig12= 6.28D-11 9.54D-07. 3 vectors produced by pass 6 Test12= 8.73D-15 1.52D-09 XBig12= 1.55D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.906 4.310 167.830 -0.882 9.248 64.275 511.078 10.883 406.921 -1.834 24.048 102.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.900S Mon Nov 6 14:33:15 2017 -18.76390 -14.11951 -14.07986 -10.04056 -10.00831 -10.00238 -9.98046 -9.96904 -9.92128 -9.92051 -9.91972 -9.91964 -9.91886 -1.00400 -0.96038 -0.84058 -0.81129 -0.78417 -0.77398 -0.73200 -0.69363 -0.69095 -0.62982 -0.61981 -0.56314 -0.56056 -0.52039 -0.50892 -0.46513 -0.44735 -0.44431 -0.41831 -0.41245 -0.40033 -0.39682 -0.38631 -0.37793 -0.36344 -0.35687 -0.33353 -0.33307 -0.31816 -0.29611 -0.28984 -0.28053 -0.27479 -0.26388 -0.24396 -0.23978 -0.23000 -0.21920 -0.12531 -0.09302 -0.07206 -0.04912 -0.04614 -0.03966 0.02792 0.03002 0.03646 0.03921 0.05847 0.06442 0.06635 0.06924 0.08664 0.10019 0.12260 0.12421 0.13236 0.13973 0.15301 0.16128 0.16876 0.19348 0.19919 0.20680 0.22975 0.23314 0.24486 0.25229 0.26184 0.27254 0.27421 0.29830 0.30895 0.31933 0.32604 0.32924 0.33599 0.34248 0.35344 0.35552 0.36164 0.36764 0.37878 0.38015 0.38551 0.39182 0.39841 0.40216 0.40706 0.42522 0.42828 0.43026 0.44544 0.45546 0.46123 0.46756 0.47054 0.48005 0.49326 0.49941 0.52634 0.56022 0.56703 0.58599 0.61128 0.62062 0.62561 0.64005 0.66195 0.66818 0.69803 0.74099 0.76279 0.78759 0.81979 0.86563 0.89299 0.89663 0.91510 0.93387 0.93695 0.95862 0.99268 1.00012 1.00536 1.01762 1.03662 1.11669 1.15929 1.18091 1.25754 1.30723 1.40216 1.44201 1.47650 1.70821 7.11594 8.76055 22.25118 22.30969 22.50947 22.52905 22.53467 22.54553 22.61839 22.66193 22.66957 22.75725 31.42679 31.47523 41.55264 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 Br Br O N N C C C C C C C C C C H H H H H H 0.132485 0.091829 -0.225176 -0.313532 0.048659 0.469039 0.321735 -0.324364 -0.357462 -0.298808 -0.223646 -0.211131 -0.073159 -0.238420 -0.332788 0.290892 0.269829 0.232968 0.232166 0.274876 0.234009 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 Br O N N C C C C C C C C C C 0.132485 0.091829 -0.225176 -0.313532 0.048659 0.469039 0.321735 -0.033472 -0.087633 -0.298808 0.009321 0.021035 -0.073159 -0.004411 -0.057913 0.00000 3.75074692e-01 -1.00700459e+00 9.83728046e-02 2.84905595e+02 4.30986512e+00 1.67829643e+02 -8.82074377e-01 9.24768255e+00 6.42751492e+01 -4.4628 -0.0005 -0.0004 0.0003 2.4728 3.5087 31.3813 36.6718 72.4505 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 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 31.3738 36.6687 72.4501 98.5758 120.3135 162.7917 212.7226 217.1577 239.2449 298.2320 322.2098 364.9013 401.0233 419.7435 477.5795 546.0459 567.1111 595.2660 607.4924 613.6828 665.1257 687.8282 723.3165 751.6431 771.8447 836.5070 855.7234 862.8220 921.2336 972.8343 988.4552 995.1468 1002.8427 1034.6617 1055.9296 1098.9277 1124.6567 1175.2595 1192.0851 1192.8850 1247.1056 1324.4916 1346.4135 1387.2225 1443.2814 1476.6388 1477.2528 1531.9512 1593.7076 1602.0430 1605.6215 3134.9524 3147.7938 3165.2315 3181.4561 3185.6206 3210.3696 4.2622 8.6159 12.6402 7.1187 50.1755 6.0260 12.0919 8.6711 9.6825 6.6337 11.6448 6.8588 3.0238 6.9256 5.7401 5.1105 9.0919 7.5008 6.1618 6.5771 8.0072 1.9727 8.7359 6.6922 1.8996 1.2833 1.3307 8.0726 1.4119 1.3812 5.3796 1.3840 7.1823 2.1439 4.9971 1.9143 3.4870 1.0501 3.7941 1.2192 5.0593 1.3119 1.5927 9.7537 2.3885 2.2599 8.2180 8.5759 6.8174 10.3759 6.3924 1.0857 1.0910 1.0975 1.0927 1.0956 1.0948 0.0025 0.0068 0.0391 0.0408 0.4279 0.0941 0.3224 0.2409 0.3265 0.3476 0.7123 0.5381 0.2865 0.7189 0.7714 0.8978 1.7228 1.5660 1.3398 1.4594 2.0871 0.5499 2.6929 2.2276 0.6668 0.5291 0.5741 3.5408 0.7060 0.7702 3.0968 0.8075 4.2558 1.3522 3.2828 1.3621 2.5986 0.8546 3.1767 1.0222 4.6360 1.3560 1.7012 11.0589 2.9314 2.9032 10.5664 11.8583 10.2020 15.6900 9.7096 6.2868 6.3693 6.4781 6.5164 6.5507 6.6483 0.0984 0.9895 1.5680 0.8157 0.0701 0.3652 4.8603 0.3647 0.1688 0.3864 1.2976 1.8489 1.7909 7.6856 2.5171 7.0497 5.2267 3.9358 9.9866 1.9830 29.6550 47.1242 0.7737 48.1913 59.3184 0.4524 18.4916 100.7651 4.8718 1.2513 0.7304 2.6330 60.2469 9.3072 54.9772 27.1660 9.7739 0.3181 70.6215 2.8001 15.3814 2.2276 2.4911 5.1487 14.6967 47.0134 38.4320 67.2269 32.2668 177.1630 25.8798 0.1593 17.4380 33.7036 0.2836 3.5591 2.4608 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 0.00 0.07 0.00 -0.01 -0.05 -0.03 0.02 0.00 0.01 0.02 -0.02 0.00 0.02 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