Gaussian 09 GINC-KIMIK2026 CBGUSER 000278291 EM64L-G09RevD.01 25-Mar-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 239.98719999999986 0 1 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20576.inp" -scrdir="/scratch/" chk=000278291.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 000278291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 6 11 7 11 13 18 13 7 8 10 9 14 12 13 12 15 16 17 1.9033 1.3875 1.4653 1.3789 1.4718 1.3817 0.996 1.2055 1.4322 1.3729 1.3774 1.4233 1.0918 1.3958 1.4839 1.4142 1.0904 1.0984 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 2 2 7 3 3 6 6 6 9 8 8 12 7 7 12 2 2 2 3 3 16 1 1 9 4 4 5 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 11 18 7 8 8 6 10 10 9 14 14 12 13 13 12 15 15 3 16 17 16 17 17 9 10 10 5 9 9 106.043 106.1859 112.1308 109.8717 128.0983 122.0299 109.9766 127.9155 122.1074 116.2973 122.8908 120.8086 121.2886 117.3355 121.3728 115.8894 122.0687 122.0419 107.9226 108.0393 108.0482 107.6938 107.6826 117.1381 120.6597 116.9544 122.3802 119.4068 109.7113 130.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 11 11 7 7 7 18 18 2 2 8 8 2 2 7 7 3 3 6 6 6 6 14 14 8 8 13 13 8 8 12 12 7 7 15 15 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 6 6 11 11 11 7 7 11 11 11 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 7 8 3 16 17 6 10 2 16 17 5 9 3 10 3 10 9 14 9 14 12 15 12 15 12 13 12 13 1 10 1 10 4 5 4 5 1 9 1 9 -0.0152 -179.8874 -0.0523 116.1331 -116.2292 -0.1115 179.6387 0.1014 -116.3095 116.5168 -1.2079 -179.875 0.0827 -179.6846 179.9641 0.1967 -179.6502 1.0015 0.4916 -178.8567 179.8828 -0.0887 -0.3943 179.6342 -0.9811 178.393 178.3817 -2.2442 -178.2873 0.819 2.3638 -178.5298 36.2895 -142.175 -144.3369 37.1985 179.0318 -0.1058 -0.9966 179.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 3828 NPrTT= 19776 LenC2= 3591 LenP2D= 12861. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 3.97D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00989 0.01683 0.01765 0.01893 0.01936 0.01955 0.02024 0.02056 0.02138 0.02171 0.02252 0.06138 0.07374 0.09626 0.11510 0.11775 0.15409 0.15889 0.16040 0.18306 0.22355 0.23378 0.24113 0.24433 0.24996 0.25004 0.26258 0.26929 0.31785 0.33523 0.33861 0.33924 0.34594 0.34811 0.35318 0.36902 0.39410 0.40722 0.42474 0.45668 0.46801 0.48037 0.48495 0.48802 0.50382 0.52511 0.96153 RFO step: Lambda=-1.47684279D-07. 1 2 0.00035579 0.00000010 0.00000022 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.69263 2.67384 2.80828 2.65481 2.82634 2.67239 1.87869 2.36552 2.66934 2.62003 2.63525 2.71545 2.06007 2.69692 2.81339 2.68489 2.06211 2.08403 2.08365 1.84479 1.84273 1.88199 1.92595 2.23410 2.12313 1.93481 2.22282 2.12555 2.06749 2.13477 2.08093 2.07674 2.05297 2.15348 2.04611 2.12015 2.11692 1.87646 1.90727 1.90706 1.89651 1.89647 1.97740 2.15911 1.99672 2.12736 2.10182 1.94287 2.23849 0.00488 -3.13833 -0.00777 2.04762 -2.06299 -0.00496 3.13817 0.00781 -2.05454 2.06990 0.00096 -3.14059 0.00007 3.14023 -3.14003 0.00013 -3.14001 0.00158 -0.00020 3.14139 3.13989 -0.00107 -0.00002 -3.14097 0.00017 3.14087 -3.14143 -0.00073 -3.14107 -0.00006 0.00147 -3.14070 0.00818 -3.13337 -3.13435 0.00729 3.14105 -0.00002 -0.00118 3.14094 -0.00001 0.00006 0.00000 0.00013 -0.00002 -0.00008 0.00002 -0.00009 -0.00010 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00010 0.00009 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00006 0.00001 -0.00003 0.00001 0.00002 -0.00008 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00007 0.00030 0.00001 0.00005 0.00002 0.00005 0.00003 0.00006 0.00002 0.00005 0.00001 -0.00007 -0.00003 -0.00012 -0.00011 -0.00025 -0.00014 -0.00028 0.00027 0.00014 0.00042 0.00029 0.00145 0.00171 0.00131 0.00157 -0.00019 -0.00006 -0.00010 0.00002 0.00004 0.00010 0.00000 0.00025 -0.00002 -0.00009 0.00003 -0.00005 -0.00017 0.00010 0.00002 0.00005 -0.00005 0.00003 0.00029 -0.00008 -0.00001 0.00001 0.00003 -0.00011 -0.00016 0.00011 0.00007 -0.00010 0.00003 0.00005 -0.00011 0.00006 0.00000 -0.00015 0.00015 -0.00015 -0.00003 0.00019 -0.00012 0.00011 0.00001 0.00016 -0.00003 -0.00002 0.00001 0.00003 -0.00014 -0.00002 -0.00016 0.00019 -0.00029 0.00029 0.00001 -0.00025 -0.00016 0.00051 0.00060 0.00039 0.00043 0.00031 -0.00058 -0.00064 -0.00050 -0.00001 -0.00007 -0.00012 -0.00001 -0.00021 -0.00009 0.00020 0.00009 0.00030 0.00020 0.00003 0.00000 -0.00011 -0.00013 -0.00031 0.00033 -0.00021 0.00043 0.00002 0.00012 -0.00065 -0.00056 -0.00131 -0.00138 -0.00064 -0.00071 0.00018 0.00009 0.00020 0.00012 0.00003 0.00014 0.00003 0.00031 -0.00002 -0.00012 0.00005 -0.00003 -0.00025 0.00011 0.00004 0.00003 -0.00005 0.00003 0.00025 -0.00011 -0.00002 0.00001 0.00004 -0.00009 -0.00012 0.00012 0.00007 -0.00010 0.00002 0.00004 -0.00012 0.00009 -0.00001 -0.00017 0.00017 -0.00016 0.00000 0.00016 -0.00015 0.00011 0.00003 0.00010 -0.00001 -0.00002 0.00003 0.00004 -0.00013 -0.00008 -0.00012 0.00020 -0.00034 0.00036 -0.00002 -0.00026 -0.00018 0.00051 0.00060 0.00042 0.00043 0.00027 -0.00058 -0.00063 -0.00052 0.00006 0.00023 -0.00011 0.00004 -0.00019 -0.00004 0.00023 0.00015 0.00032 0.00025 0.00004 -0.00007 -0.00014 -0.00025 -0.00042 0.00008 -0.00035 0.00015 0.00029 0.00025 -0.00023 -0.00028 0.00014 0.00033 0.00067 0.00085 -0.00001 0.00003 0.00010 0.00014 3.69266 2.67399 2.80831 2.65512 2.82632 2.67227 1.87874 2.36549 2.66910 2.62014 2.63528 2.71548 2.06003 2.69694 2.81364 2.68477 2.06209 2.08404 2.08368 1.84470 1.84261 1.88210 1.92603 2.23400 2.12315 1.93485 2.22270 2.12564 2.06748 2.13460 2.08110 2.07658 2.05297 2.15364 2.04596 2.12027 2.11696 1.87656 1.90726 1.90704 1.89654 1.89651 1.97728 2.15903 1.99660 2.12756 2.10148 1.94323 2.23848 0.00462 -3.13850 -0.00725 2.04822 -2.06257 -0.00453 3.13844 0.00724 -2.05517 2.06937 0.00102 -3.14036 -0.00004 3.14027 -3.14022 0.00009 -3.13979 0.00173 0.00012 -3.14155 3.13993 -0.00114 -0.00015 -3.14122 -0.00026 3.14094 3.14141 -0.00058 -3.14078 0.00020 0.00123 -3.14098 0.00832 -3.13304 -3.13368 0.00814 3.14104 0.00001 -0.00108 3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000032 0.001481 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479513e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 6 11 7 11 13 18 13 7 8 10 9 14 12 13 12 15 16 17 1.9541 1.4149 1.4861 1.4049 1.4956 1.4142 0.9942 1.2518 1.4126 1.3865 1.3945 1.437 1.0901 1.4271 1.4888 1.4208 1.0912 1.1028 1.1026 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 7 13 2 2 7 3 3 6 6 6 9 8 8 12 7 7 12 2 2 2 3 3 16 1 1 9 4 4 5 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 11 18 7 8 8 6 10 10 9 14 14 12 13 13 12 15 15 3 16 17 16 17 17 9 10 10 5 9 9 105.6987 105.5807 107.83 110.349 128.0046 121.6463 110.8564 127.3584 121.7851 118.4583 122.3132 119.2285 118.9883 117.6265 123.3852 117.2333 121.4758 121.2909 107.5131 109.2785 109.2667 108.6622 108.6597 113.2969 123.7079 114.4035 121.8886 120.4255 111.3182 128.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 11 6 6 6 11 11 7 7 7 18 18 2 2 8 8 2 2 7 7 3 3 6 6 6 6 14 14 8 8 13 13 8 8 12 12 7 7 15 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 6 6 11 11 11 7 7 11 11 11 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 7 8 3 16 17 6 10 2 16 17 5 9 3 10 3 10 9 14 9 14 12 15 12 15 12 13 12 13 1 10 1 10 4 5 4 5 1 9 1 0.2798 -179.8128 -0.4451 117.3198 -118.2007 -0.284 179.804 0.4476 -117.7164 118.5962 0.0552 -179.9426 0.004 179.9217 -179.9102 0.0075 -179.9096 0.0903 -0.0116 -180.0117 179.9024 -0.0612 -0.0009 -179.9645 0.0095 179.9584 180.0095 -0.0416 -179.9701 -0.0033 0.0841 -179.9491 0.4686 -179.529 -179.5849 0.4175 179.9687 -0.001 -0.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.98719999999986 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.027490 0.000000 5.315579 2.374996 0.000000 4.370377 5.080629 6.175445 0.000000 3.070952 6.020719 6.483071 2.235680 0.000000 4.659939 1.387526 2.302658 4.060870 4.753261 0.000000 4.111326 2.308149 1.378938 4.896268 5.113367 1.432242 0.000000 4.217313 2.482105 3.602176 2.723572 3.579656 1.372906 2.453961 0.000000 2.877543 3.712749 4.126493 2.344004 2.448707 2.375337 2.763805 1.423341 0.000000 2.839489 3.613532 2.476522 4.745759 4.470572 2.458820 1.377438 2.892503 2.462208 0.000000 6.386309 1.465318 1.471777 6.295641 6.986860 2.279507 2.280144 3.627784 4.592722 3.632786 0.000000 1.903304 4.127331 3.694434 3.577071 3.084879 2.756824 2.366099 2.457180 1.395800 1.414205 4.584196 0.000000 3.161223 4.959561 5.607709 1.381745 1.205521 3.722449 4.247498 2.483483 1.483918 3.823163 5.992087 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-0.01167 0.08644 -0.04013 0.00206 -0.02243 -0.01296 -0.00381 0.00156 -0.00246 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21395 0.79478 1.15942 1.15201 1.35595 0.32782 0.33685 0.53542 0.01709 0.01891 0.01954 1.13235 0.85930 0.95141 0.89822 0.95688 1.14123 1.33389 0.15253 0.35345 0.46356 1.13235 0.85929 0.95215 0.89702 1.01423 1.09381 1.32376 0.21519 0.28887 0.46046 1.13231 0.85946 0.94880 0.88188 1.12625 1.11403 1.22557 0.35042 0.33412 0.46341 1.13246 0.85919 0.97467 0.84011 1.13819 1.20166 1.06880 0.24993 0.38517 0.33519 1.17434 0.81393 0.77343 0.29081 0.86444 0.86018 0.85917 -0.07418 0.02512 0.21074 1.17436 0.81394 0.77824 0.28468 0.78302 0.95086 0.84172 -0.03163 0.00182 0.20057 1.17428 0.81404 0.74666 0.56555 0.89858 0.95877 0.79106 0.05958 0.19970 0.21941 1.17424 0.81398 0.75099 0.39154 0.89234 0.91028 0.84251 -0.07175 -0.39950 0.20707 1.17427 0.81409 0.74716 0.51587 0.88978 0.95346 0.81458 -0.00397 0.17803 0.22137 1.17459 0.81395 0.78038 0.61412 0.82971 0.64042 1.03932 0.05143 0.05062 0.22272 1.17441 0.81390 0.73499 0.75778 0.86169 0.87492 0.82798 0.10615 0.00685 0.27923 1.17453 0.81384 0.80447 0.21920 0.93082 0.78870 0.76900 0.14768 0.14099 0.13773 0.50536 0.19865 0.50731 0.21142 0.51554 0.23771 0.51557 0.23768 0.47025 0.14557 3.2937 -1.6205 0.6677 3.7310 -75.1852 -80.6635 -84.5864 5.3599 -4.6039 0.5759 4.9598 -0.5184 -4.4414 5.3599 -4.6039 0.5759 108.2008 -67.5127 -7.8673 -7.9873 -64.4987 18.6631 26.3484 -25.6391 -1.9725 1.5872 -2262.2303 -1083.1327 -127.8978 187.6357 -77.1367 196.0695 4.0388 14.3806 5.1354 -549.8657 -424.9400 -219.9568 -15.4979 -2.2923 50.2022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.132204 0.000000 5.359607 2.404794 0.000000 4.762207 5.032921 6.260011 0.000000 3.045074 6.190996 6.594436 2.315121 0.000000 4.740517 1.414937 2.319914 4.055630 4.879880 0.000000 4.163208 2.321077 1.404865 4.965207 5.189609 1.412556 0.000000 4.312727 2.517961 3.631266 2.669614 3.698084 1.386462 2.443910 0.000000 2.991710 3.783357 4.204846 2.397326 2.468050 2.426076 2.812990 1.436956 0.000000 2.851498 3.643509 2.509158 4.880780 4.472762 2.452577 1.394512 2.874540 2.489512 0.000000 6.472795 1.486079 1.495634 6.318204 7.151014 2.312655 2.310691 3.674080 4.682977 3.679014 0.000000 1.954053 4.189645 3.749356 3.750923 3.056312 2.789427 2.403461 2.467652 1.427148 1.420780 4.658436 0.000000 3.352674 5.018740 5.689016 1.414170 1.251780 3.770171 4.301136 2.503066 1.488783 3.870591 6.076344 2.567399 0.000000 5.177702 2.846997 4.493741 2.247781 3.935695 2.174067 3.443335 1.090145 2.187024 3.964614 4.231525 3.452405 2.684921 0.000000 2.920399 4.493994 2.822887 5.875538 5.176238 3.446415 2.173598 3.965742 3.480435 1.091222 4.221784 2.195420 4.759910 5.055831 0.000000 7.109462 2.122928 2.123373 6.921979 7.802500 3.037621 3.031932 4.336814 5.359270 4.335695 1.102819 5.332882 6.725896 4.821837 4.802177 0.000000 7.119023 2.122627 2.123192 6.932730 7.810031 3.043696 3.038061 4.344212 5.368055 4.343236 1.102618 5.341699 6.734789 4.828429 4.808772 1.842230 0.000000 5.212469 6.016441 7.235215 0.994160 2.356256 5.048000 5.920193 3.661591 3.248258 5.732686 7.312029 4.504202 1.961936 3.203186 6.680226 7.906736 7.916942 0.000000 0.9153565 0.3970858 0.2774665 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3828 NPrTT= 19776 LenC2= 3586 LenP2D= 12798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.23D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -621.152878674650 -621.124240818442 0.028637856208 -621.282727003212 -0.158486184770 -621.263211426754 0.019515576458 -621.343902948633 -0.080691521879 -621.353020629127 -0.009117680494 -621.353532686608 -0.000512057482 -621.353668434482 -0.000135747873 -621.353673098682 -0.000004664200 -621.353673886253 -0.000000787571 -621.353673982338 -0.000000096085 -621.353673992200 -0.000000009863 -621.353673993776 -0.000000001576 -621.353673993903 -0.000000000127 -621.353673993932 -0.000000000029 -621.353673993948 -0.000000000016 -621.353673994 16 6.104511532780e+02 -2.918738848118e+03 9.524618766268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.29584036e+00 -6.37551578e-01 2.62696947e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.011450140 0.018098727 0.001540047 0.004535557 -0.014539356 -0.000389394 0.012225403 0.012504795 0.000030427 0.004746504 -0.026419736 0.018515918 -0.051629950 0.036273285 -0.036376942 -0.000059788 0.018173459 0.000274580 -0.009705914 -0.019672467 -0.000336283 -0.003359679 -0.004561307 0.000999210 -0.009676982 -0.008982105 -0.001095475 -0.002216481 0.007937371 0.000656217 0.007442944 -0.001893816 -0.000179267 0.006470636 0.004935407 -0.003409979 0.036936787 -0.024814499 0.022776016 -0.000033680 0.001317812 0.000152084 -0.000140019 0.000451285 0.000319581 0.007025317 -0.001389983 -0.001519883 0.007125083 -0.001415367 0.001385615 0.001764402 0.003996494 -0.003342473 0.051629950 0.014422215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.365046016949 -621.365264607326 -0.000218590377 -621.365264983443 -0.000000376117 -621.365264212044 0.000000771399 -621.365266567088 -0.000002355044 -621.365266664783 -0.000000097695 -621.365266666500 -0.000000001717 -621.365266666762 -0.000000000262 -621.365266666818 -0.000000000056 -621.365266666820 -0.000000000002 -621.365266667 10 6.098079100338e+02 -2.898147813887e+03 9.425985034547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 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 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 -18.838624 -18.832530 -18.811615 -18.768862 -10.044597 -10.038976 -10.001680 -9.993947 -9.986916 -9.955167 -9.943421 -9.939501 -1.054480 -1.018263 -0.971497 -0.937489 -0.825337 -0.764791 -0.731744 -0.700738 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2.698630 2.933505 2.869241 2.545663 2.304562 2.665555 2.173479 2.666090 2.363313 2.204407 2.672328 2.508368 2.683469 2.524598 2.956023 2.925072 2.573414 2.841925 2.862263 2.752910 2.864118 2.908194 2.564522 3.086466 2.849505 3.022886 2.995634 2.908575 2.768589 2.888158 4.814933 5.313954 5.412898 5.370059 3.522556 57.403226 57.397892 57.400035 57.397533 57.399266 57.393886 57.399267 57.382281 105.853532 105.844750 105.838930 105.840036 6.098079100338D+02 PT1068.800S 2018-03-25T15:11:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C C C H H H H H 0.068276 -0.242810 -0.237138 -0.436254 -0.185372 0.202020 0.202430 -0.427628 0.488295 -0.304645 -0.217252 -0.437915 0.073055 0.295988 0.281264 0.246754 0.246747 0.384184 0.00000 -10.03898 -10.00168 -9.99395 -9.98692 -9.95517 -9.94342 -9.93950 -1.05448 -1.01826 -0.97150 -0.93749 -0.82534 -0.76479 -0.73174 -0.70074 -0.65375 -0.60938 -0.59160 -0.56028 -0.50102 -0.48334 -0.48259 -0.47308 -0.43784 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0.02285 0.05280 -0.03468 0.05786 -0.04655 -0.01088 -0.01681 -0.01307 -0.00249 0.00168 0.00003 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.21584 0.78922 1.19845 1.10217 1.34971 0.36208 0.31307 0.54128 0.01789 0.01855 0.02032 1.13241 0.85925 0.95460 0.90940 0.94286 1.12898 1.33413 0.16524 0.36109 0.46993 1.13242 0.85924 0.95603 0.90827 1.00010 1.08356 1.32019 0.22558 0.29886 0.46612 1.13236 0.85940 0.95149 0.89411 1.11896 1.05327 1.27275 0.35082 0.29771 0.52441 1.13255 0.85911 0.97798 0.86052 1.11585 1.23679 1.01719 0.25838 0.39015 0.37517 1.17436 0.81394 0.77115 0.30558 0.86043 0.85560 0.85688 -0.06945 0.00175 0.21010 1.17440 0.81393 0.77771 0.30544 0.77572 0.95072 0.83346 -0.03304 -0.00123 0.20202 1.17431 0.81402 0.74695 0.58936 0.89209 0.96438 0.77651 0.03166 0.20990 0.22218 1.17429 0.81401 0.74827 0.44879 0.88688 0.89614 0.83613 -0.08183 -0.33292 0.22619 1.17430 0.81410 0.74873 0.52305 0.88314 0.95106 0.80926 -0.03321 0.18234 0.22507 1.17463 0.81397 0.77920 0.62389 0.82466 0.63260 1.03186 0.05580 0.05066 0.21400 1.17451 0.81392 0.73768 0.75777 0.85431 0.85331 0.80983 0.10301 0.00311 0.26725 1.17462 0.81387 0.80311 0.23789 0.91962 0.78796 0.73637 0.13240 0.10665 0.17875 0.50396 0.18334 0.50660 0.21145 0.51349 0.24003 0.51351 0.23977 0.47157 0.13865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C C C H H H H H 0.071423 -0.257895 -0.250366 -0.455285 -0.223684 0.219656 0.200877 -0.421367 0.384052 -0.277833 -0.201278 -0.374699 0.108769 0.312702 0.281955 0.246475 0.246719 0.389780 0.00000 1.42814369e+00 -6.49010759e-01 4.94738502e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6300 -1.6496 0.0126 3.9872 -76.6145 -81.5357 -83.5899 6.1629 -0.3452 -0.3185 3.9656 -0.9557 -3.0099 6.1629 -0.3452 -0.3185 126.2359 -70.2961 -8.3728 -8.3184 -73.8345 -1.2182 22.9743 -28.7613 -2.7422 2.9870 -2338.3182 -1192.8368 -100.5718 219.9245 20.3583 202.2923 16.9667 24.5487 23.5843 -568.4839 -422.9745 -235.6707 1.3961 3.1792 54.0548 0 -621.3652667 7.381E-9 5.734E-5 2.9482997,-0.7105289,-2.2377708,4.5819618,-0.256663,-0.2367915 C01 [X(C8H5Br1O4)] 1.4281437 -0.6490108 0.0049474 @ 0.000013285 0.000003925 0.000001603 0.000044216 -0.000056011 0.000007819 0.000150551 0.000023027 0.000014181 -0.000066611 0.000104889 -0.000009695 0.000048687 -0.000085924 -0.000004729 0.000028268 0.000152579 -0.000012655 -0.000185398 -0.000162757 0.000009407 -0.000058688 -0.000032279 0.000016515 -0.000007579 0.000068880 -0.000055082 -0.000031244 0.000064994 -0.000009716 -0.000032362 0.000021554 -0.000001822 0.000109774 -0.000023530 0.000017524 -0.000027246 -0.000051147 0.000026512 0.000027260 0.000012442 0.000001447 -0.000002047 -0.000006782 0.000010805 0.000004494 -0.000010836 -0.000001155 0.000003695 -0.000009488 -0.000005776 -0.000019055 -0.000013535 -0.000005182 239.98719999999986 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278291 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.98719999999986 0 1 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21119.inp" -scrdir="/scratch/" chk=000278291-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 000278291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000059 0.014208 0.004382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.988923e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.3761394026 141 327 141 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.132203 0.000000 5.359607 2.404794 0.000000 4.762207 5.032921 6.260011 0.000000 3.045074 6.190995 6.594436 2.315120 0.000000 4.740517 1.414937 2.319914 4.055631 4.879880 0.000000 4.163208 2.321076 1.404866 4.965207 5.189609 1.412556 0.000000 4.312727 2.517961 3.631266 2.669614 3.698083 1.386463 2.443910 0.000000 2.991710 3.783356 4.204846 2.397327 2.468049 2.426076 2.812989 1.436956 0.000000 2.851497 3.643509 2.509158 4.880780 4.472761 2.452577 1.394512 2.874541 2.489512 0.000000 6.472795 1.486079 1.495633 6.318204 7.151013 2.312654 2.310691 3.674080 4.682977 3.679015 0.000000 1.954053 4.189645 3.749356 3.750923 3.056312 2.789428 2.403461 2.467652 1.427148 1.420780 4.658436 0.000000 3.352674 5.018740 5.689017 1.414170 1.251780 3.770172 4.301137 2.503067 1.488783 3.870592 6.076345 2.567399 0.000000 5.177702 2.846997 4.493741 2.247781 3.935694 2.174067 3.443336 1.090145 2.187024 3.964614 4.231525 3.452406 2.684921 0.000000 2.920398 4.493993 2.822887 5.875538 5.176237 3.446415 2.173598 3.965742 3.480434 1.091222 4.221784 2.195420 4.759910 5.055830 0.000000 7.109462 2.122928 2.123373 6.921979 7.802500 3.037621 3.031932 4.336814 5.359270 4.335696 1.102818 5.332882 6.725896 4.821837 4.802177 0.000000 7.119022 2.122627 2.123191 6.932730 7.810030 3.043695 3.038061 4.344211 5.368055 4.343236 1.102618 5.341699 6.734789 4.828429 4.808772 1.842230 0.000000 5.212470 6.016441 7.235216 0.994160 2.356257 5.048001 5.920193 3.661591 3.248259 5.732686 7.312029 4.504203 1.961936 3.203186 6.680226 7.906736 7.916942 0.000000 C8H5BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.98719999999986 AuxInfo=1/0/N:8,10,11,9,12,6,7,13,1,4,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOOOO1C3C3C3C3C3CC3C3HHHHH/rB:;;;;s2;s3s6;s6;s8;s7;s2s3;s1s9s10;s4s5s9;s8;s10;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.9153564 0.3970858 0.2774666 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= 3828 NPrTT= 19776 LenC2= 3586 LenP2D= 12798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.23D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -621.170391246748 -621.104522420389 0.065868826359 -621.275574586236 -0.171052165847 -621.214463614450 0.061110971786 -621.344428135867 -0.129964521417 -621.364202893549 -0.019774757681 -621.364962962763 -0.000760069214 -621.365218268772 -0.000255306009 -621.365237739234 -0.000019470462 -621.365239809661 -0.000002070427 -621.365239991297 -0.000000181637 -621.365240033435 -0.000000042137 -621.365240035493 -0.000000002059 -621.365240035649 -0.000000000156 -621.365240035711 -0.000000000062 -621.365240035721 -0.000000000010 -621.365240036 16 6.098080015894e+02 -2.898147863362e+03 9.425984823339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626788. IVT= 80149 IEndB= 80149 NGot= 939524096 MDV= 889328882 LenX= 889328882 LenY= 889308560 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51552317. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 4.61D+02 1.24D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 2.07D+02 3.39D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 2.05D+00 2.94D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 3.20D-03 6.07D-03. 49 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 9.76D-07 1.22D-04. 16 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 1.02D-10 1.96D-06. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 2.54D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.716 4.288 126.094 -0.063 0.004 46.796 369.597 5.545 265.205 -0.254 0.068 67.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.100S 2018-03-25T15:14:32.000+02:00 -18.83863 -18.83253 -18.81162 -18.76887 -10.04460 -10.03898 -10.00168 -9.99394 -9.98691 -9.95517 -9.94342 -9.93950 -1.05448 -1.01827 -0.97150 -0.93749 -0.82533 -0.76479 -0.73174 -0.70074 -0.65375 -0.60938 -0.59160 -0.56028 -0.50102 -0.48334 -0.48259 -0.47308 -0.43784 -0.42572 -0.40759 -0.40719 -0.40332 -0.37993 -0.37084 -0.34767 -0.34108 -0.33988 -0.33393 -0.32023 -0.27771 -0.26657 -0.26528 -0.23984 -0.22535 -0.20811 -0.09805 -0.06184 -0.05593 -0.00394 0.00565 0.02707 0.03616 0.04499 0.05349 0.06003 0.06947 0.08618 0.09118 0.12289 0.14415 0.16077 0.16515 0.16707 0.17364 0.20686 0.21526 0.22265 0.22598 0.23602 0.25916 0.26639 0.26653 0.29946 0.30814 0.31403 0.33710 0.34116 0.34551 0.36014 0.37026 0.37495 0.38270 0.39852 0.41252 0.41437 0.42172 0.43512 0.44485 0.45797 0.46627 0.49447 0.50021 0.53081 0.55233 0.58740 0.59547 0.61253 0.65192 0.65438 0.69426 0.73548 0.73993 0.74557 0.77371 0.80194 0.80435 0.81289 0.81469 0.82275 0.87212 0.91355 0.94317 0.96337 0.98610 0.99864 1.05914 1.06647 1.09540 1.10759 1.15586 1.19338 1.29659 1.38672 1.59069 1.71200 1.72713 1.74416 8.00728 22.21818 22.42944 22.45722 22.53757 22.54387 22.63676 22.67754 22.74973 41.45621 41.50252 41.51958 41.55246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O C C C C C C C C H H H H H 0.071344 -0.257898 -0.250322 -0.455274 -0.223685 0.219774 0.200779 -0.421418 0.384100 -0.277890 -0.201332 -0.374635 0.108801 0.312706 0.281950 0.246475 0.246742 0.389784 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 O O C C C C C C C C 0.071344 -0.257898 -0.250322 -0.065490 -0.223685 0.219774 0.200779 -0.108712 0.384100 0.004059 0.291885 -0.374635 0.108801 0.00000 -1.56533042e+00 1.03045890e-01 7.78205271e-03 1.82716200e+02 4.28847515e+00 1.26094066e+02 -6.27255819e-02 3.81369782e-03 4.67958896e+01 -4.4808 0.0007 0.0009 0.0011 3.0607 4.8516 24.6700 32.6900 85.1136 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 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 24.0774 32.6552 85.1118 127.3580 160.1610 191.2515 245.5354 265.6093 331.1850 339.8232 377.8827 421.6903 516.2877 559.3450 596.8741 614.2279 644.1138 683.3262 703.4465 712.8998 748.7432 795.4707 833.6237 866.6527 907.5097 912.7465 973.6427 1005.8999 1063.7961 1073.6101 1119.3603 1138.6289 1221.0508 1242.0997 1300.8238 1350.4101 1368.8339 1408.8082 1465.5871 1485.9893 1598.7215 1618.9483 1651.7424 3024.6836 3107.0175 3196.0036 3210.9418 3539.2010 2.3521 12.5907 7.7426 9.3618 14.2455 8.9633 6.4291 16.4955 9.7510 10.0978 8.4492 3.0195 5.4064 1.7364 6.6559 2.5847 6.2429 9.9542 5.6492 7.0382 5.5644 6.2698 9.9274 1.4167 8.9518 1.4175 6.7836 3.4943 1.4531 3.3603 1.0369 1.7866 1.4852 2.9001 2.6713 3.0124 1.6035 6.9325 2.7311 1.2841 9.6209 8.6836 9.0690 1.0535 1.1194 1.0937 1.0931 1.0643 0.0008 0.0079 0.0330 0.0895 0.2153 0.1932 0.2284 0.6856 0.6301 0.6870 0.7109 0.3164 0.8491 0.3201 1.3971 0.5745 1.5260 2.7385 1.6470 2.1075 1.8379 2.3375 4.0647 0.6269 4.3437 0.6958 3.7889 2.0832 0.9689 2.2820 0.7655 1.3647 1.3046 2.6362 2.6632 3.2366 1.7702 8.1067 3.4563 1.6707 14.4882 13.4096 14.5779 5.6786 6.3666 6.5819 6.6398 7.8543 15.2438 0.2846 0.0935 0.2957 0.7447 0.5431 0.0628 0.2141 1.5682 0.4439 1.1877 20.7499 55.2918 49.7071 29.7554 96.9720 17.0992 2.2016 11.6662 0.1680 11.0767 15.4829 17.9303 20.1146 49.6484 32.5190 193.2800 279.0284 4.4492 77.5182 0.0133 85.5848 41.5067 157.3622 116.5045 13.7031 11.2260 46.7611 268.7001 43.5170 8.6530 97.8438 242.4190 108.1136 25.3024 0.6560 7.0561 54.0358 35 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 -0.40 -0.05 -0.53 0.39 0.05 -0.53 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.51 0.00 0.00 -0.67 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 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