Gaussian 09 GINC-KIMIK2020 CBGUSER 000099570 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.9883999999999 0 1 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4803.inp" -scrdir="/scratch/" chk=000099570.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 9 11 18 11 5 6 8 7 11 9 12 10 13 14 15 16 10 17 1.8897 1.3619 0.981 1.2271 1.3949 1.3949 1.4942 1.3948 1.4567 1.3947 1.0877 1.3949 1.0869 1.0962 1.0951 1.0946 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 14 14 15 1 1 6 7 7 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 18 6 8 8 7 11 11 9 12 12 10 13 13 14 15 16 15 16 16 6 10 10 9 17 17 3 5 5 111.8253 119.998 121.1155 118.8864 120.0017 121.13 118.8683 120.002 120.0451 119.9528 119.9969 121.8311 118.1663 111.3623 111.1721 110.7127 106.2832 107.0303 110.1107 120.0088 119.9913 119.9999 120.0014 119.0965 120.9018 121.8526 111.8711 126.2763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 1 1 6 6 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 3 5 7 11 7 11 9 12 9 12 14 15 16 14 15 16 10 13 10 13 2 3 2 3 1 10 1 10 9 17 9 17 7 17 7 17 -0.0116 179.9969 -0.0043 179.9985 179.9398 -0.0574 -0.0055 -179.9126 -179.9509 0.142 -170.8209 -52.5034 70.2248 9.1239 127.4414 -109.8304 0.0142 179.1242 -179.9886 -0.8786 149.9912 -29.9999 -30.006 150.0029 -179.9484 0.0055 -0.0412 179.9127 -0.0142 179.7985 -179.1564 0.6562 179.9582 0.149 0.0043 -179.8049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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= 3160 NPrTT= 15990 LenC2= 3072 LenP2D= 11103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 5.78D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00395 0.01617 0.01916 0.02144 0.02153 0.02157 0.02157 0.02158 0.02160 0.02180 0.02197 0.06160 0.06872 0.07002 0.13871 0.15969 0.15998 0.16011 0.16037 0.16092 0.16345 0.18742 0.21826 0.23163 0.24134 0.24798 0.25005 0.25097 0.28229 0.33323 0.33897 0.34007 0.34432 0.35097 0.35121 0.35341 0.37747 0.39333 0.42711 0.43981 0.46158 0.46655 0.48029 0.51078 0.51847 0.55186 0.92174 RFO step: Lambda=-2.46640067D-08. 1 2 0.00027281 0.00000007 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.70533 2.66379 1.87935 2.37520 2.71014 2.68154 2.86500 2.68777 2.80968 2.66061 2.06725 2.65795 2.06475 2.08431 2.08606 2.08609 2.66488 2.06555 1.88764 2.05725 2.15963 2.06631 2.09594 2.11140 2.07584 2.10887 2.08139 2.09293 2.12077 2.07001 2.09241 1.92829 1.94494 1.94511 1.90197 1.90185 1.83902 2.07729 2.08141 2.12449 2.05906 2.11080 2.11332 2.09998 1.96032 2.22288 0.00014 -3.14139 -0.00019 3.14135 -3.14146 0.00008 0.00058 -3.14129 -3.14132 0.00000 3.13974 -1.02631 1.02264 -0.00152 2.11561 -2.11862 -0.00038 3.14104 3.14127 -0.00050 -3.13716 0.00449 0.00438 -3.13716 3.14121 -0.00043 -0.00011 3.14144 0.00053 -3.14121 -3.14088 0.00057 3.14141 -0.00003 -0.00013 -3.14158 -0.00001 0.00008 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00009 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00015 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00008 -0.00010 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00010 0.00006 0.00004 0.00004 0.00009 -0.00003 0.00007 0.00000 0.00009 0.00009 0.00008 0.00006 0.00005 -0.00037 -0.00047 -0.00046 -0.00034 -0.00045 -0.00043 -0.00005 -0.00008 -0.00015 -0.00017 -0.00050 -0.00044 -0.00040 -0.00034 -0.00003 -0.00006 -0.00002 -0.00006 0.00008 0.00001 0.00010 0.00003 -0.00006 0.00001 -0.00002 0.00005 -0.00005 0.00014 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 0.00003 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00015 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00006 -0.00003 0.00013 0.00013 -0.00006 -0.00006 -0.00016 -0.00011 0.00001 0.00007 -0.00015 -0.00016 -0.00016 -0.00034 -0.00035 -0.00035 0.00003 -0.00002 0.00003 -0.00002 0.00019 0.00022 0.00019 0.00022 -0.00001 0.00005 -0.00007 -0.00001 -0.00015 0.00003 -0.00010 0.00007 0.00017 -0.00001 0.00011 -0.00006 -0.00004 0.00023 -0.00003 -0.00004 -0.00004 0.00003 -0.00007 0.00004 -0.00020 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00016 0.00004 0.00003 -0.00007 -0.00004 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00001 0.00005 -0.00010 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00011 0.00001 0.00011 -0.00002 0.00007 0.00010 0.00019 -0.00006 0.00003 -0.00008 -0.00003 0.00008 0.00013 -0.00052 -0.00063 -0.00062 -0.00069 -0.00080 -0.00079 -0.00002 -0.00009 -0.00012 -0.00019 -0.00031 -0.00021 -0.00021 -0.00012 -0.00004 -0.00002 -0.00009 -0.00007 -0.00007 0.00004 0.00000 0.00011 0.00011 0.00000 0.00009 -0.00002 3.70529 2.66402 1.87932 2.37516 2.71010 2.68157 2.86493 2.68781 2.80948 2.66057 2.06724 2.65789 2.06474 2.08430 2.08609 2.08607 2.66491 2.06554 1.88749 2.05728 2.15967 2.06624 2.09590 2.11138 2.07590 2.10885 2.08139 2.09295 2.12077 2.06997 2.09244 1.92832 1.94494 1.94517 1.90186 1.90188 1.83901 2.07732 2.08139 2.12447 2.05908 2.11079 2.11332 2.09986 1.96033 2.22299 0.00012 -3.14133 -0.00009 3.14154 -3.14152 0.00011 0.00051 -3.14131 -3.14124 0.00012 3.13922 -1.02694 1.02202 -0.00221 2.11481 -2.11941 -0.00040 3.14094 3.14116 -0.00069 -3.13747 0.00428 0.00416 -3.13727 3.14117 -0.00045 -0.00019 3.14137 0.00046 -3.14117 -3.14088 0.00068 3.14152 -0.00003 -0.00004 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.001031 0.000273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430164e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 9 11 18 11 5 6 8 7 11 9 12 10 13 14 15 16 10 17 1.9608 1.4096 0.9945 1.2569 1.4341 1.419 1.5161 1.4223 1.4868 1.4079 1.0939 1.4065 1.0926 1.103 1.1039 1.1039 1.4102 1.093 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 14 14 15 1 1 6 7 7 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 18 6 8 8 7 11 11 9 12 12 10 13 13 14 15 16 15 16 16 6 10 10 9 17 17 3 5 5 108.154 117.8715 123.7378 118.3907 120.0886 120.9744 118.937 120.8292 119.2548 119.916 121.5109 118.6027 119.8864 110.4826 111.4371 111.4468 108.9747 108.9682 105.3683 119.0197 119.256 121.7243 117.9754 120.9401 121.0845 120.3198 112.3183 127.3619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 1 1 6 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 3 5 7 11 7 11 9 12 9 12 14 15 16 14 15 16 10 13 10 13 2 3 2 3 1 10 1 10 9 17 9 17 7 17 7 0.0082 -179.9886 -0.0108 179.986 -179.9922 0.0046 0.0334 -179.9824 -179.9842 -0.0001 179.8941 -58.8033 58.5932 -0.0872 121.2154 -121.3881 -0.0215 179.9682 179.9817 -0.0286 -179.7461 0.2574 0.2507 -179.7458 179.9779 -0.0249 -0.0061 179.9911 0.0306 -179.9779 -179.959 0.0325 179.9896 -0.0019 -0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.9883999999999 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.747512 0.000000 6.944164 2.263733 0.000000 4.161234 3.584231 2.964999 0.000000 4.679423 2.335535 2.396510 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0.15983 -0.22646 0.01769 0.37512 -0.03072 -0.01200 -0.23589 0.07140 -0.19462 -0.16362 0.11662 -0.28530 -0.20639 -0.11179 -0.01703 -0.53648 0.14991 0.20452 0.07426 -0.13462 0.09179 0.02279 0.02293 -0.06159 0.16151 0.07374 0.05436 -0.35871 0.85555 -1.34729 -0.53889 0.29401 -0.07624 0.87273 -0.11237 -0.72425 0.45851 -0.75384 0.16837 0.84647 0.14965 0.25386 0.16868 0.07614 0.02047 0.03518 -0.19192 -0.33790 -0.10972 -0.03036 0.04600 0.07947 0.03280 0.00635 -0.04529 0.00631 0.02079 -0.01321 -0.00810 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21284 0.79401 0.94109 1.38011 1.35396 0.15630 0.52662 0.54156 0.00770 0.02771 0.01837 1.13228 0.85946 0.94977 0.87227 1.07815 1.15647 1.24491 0.27807 0.36367 0.48084 1.13247 0.85920 0.97151 0.85525 1.21630 1.14408 1.03981 0.33595 0.31974 0.35670 1.17438 0.81382 0.76341 0.36562 0.92789 0.92376 0.74382 -0.09213 -0.15751 0.18293 1.17422 0.81387 0.75422 0.40871 0.89696 0.94190 0.82761 -0.03182 -0.15622 0.22086 1.17433 0.81396 0.75376 0.52065 0.92317 0.93389 0.78608 0.04039 0.19365 0.22358 1.17437 0.81396 0.75822 0.53267 0.93029 0.95158 0.74253 0.04192 0.14797 0.22103 1.17414 0.81427 0.72505 0.71803 0.93549 0.88055 0.94225 0.19024 0.16801 0.23979 1.17447 0.81395 0.75170 0.64730 0.79155 0.96430 0.80860 -0.07246 0.07972 0.27139 1.17434 0.81406 0.75379 0.50765 0.92837 0.92983 0.78072 -0.01824 0.09237 0.22138 1.17452 0.81379 0.80664 0.20410 0.94325 0.79498 0.75528 0.15707 0.10519 0.15762 0.51589 0.22112 0.51474 0.21267 0.51586 0.26338 0.51074 0.25334 0.50780 0.22794 0.51601 0.22865 0.47718 0.13811 -0.6173 0.8328 0.5724 1.1842 -73.7371 -66.2168 -75.5191 -5.9365 -3.1599 -2.2119 -1.9127 5.6075 -3.6948 -5.9365 -3.1599 -2.2119 -133.8206 5.8128 -1.7026 -34.3490 30.1228 13.1303 -41.1092 -0.2550 -2.1819 1.2950 -2411.0800 -618.4368 -110.8730 -134.2342 -48.5282 -13.5799 -3.0274 3.8879 4.9339 -505.5812 -455.8138 -132.6925 -0.8625 1.1513 -2.2933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.891864 0.000000 7.111339 2.314234 0.000000 4.257774 3.746750 2.996546 0.000000 4.772323 2.406128 2.461416 1.434145 0.000000 2.916393 4.846089 4.407274 1.419012 2.443996 0.000000 4.229599 2.710956 3.696579 2.474869 1.422304 2.810676 0.000000 5.422053 4.439348 2.835559 1.516093 2.602017 2.521505 3.891355 0.000000 1.960776 4.981514 5.176222 2.458375 2.811613 1.407932 2.414090 3.827956 0.000000 2.921634 4.115415 4.917535 2.876738 2.468287 2.461496 1.406526 4.391631 1.410195 0.000000 6.258669 1.409617 1.256903 2.542087 1.486818 3.819946 2.505987 3.041403 4.297894 3.811527 0.000000 3.004119 5.840648 5.105161 2.174287 3.438586 1.093943 3.904522 2.701255 2.171467 3.446123 4.709963 0.000000 5.090409 2.292384 3.943354 3.455378 2.169035 3.903177 1.092621 4.767104 3.410729 2.168790 2.686618 4.997070 0.000000 5.267097 5.508778 3.922875 2.164571 3.498095 2.585724 4.638687 1.102970 3.992900 4.857878 4.123603 2.294169 5.608889 0.000000 6.122680 4.387273 2.575300 2.177260 2.930123 3.267091 4.266118 1.103895 4.490812 4.919054 3.020197 3.482027 5.026946 1.796360 0.000000 6.124402 4.382500 2.575061 2.177392 2.928970 3.268215 4.265384 1.103909 4.491851 4.919348 3.017679 3.483746 5.025573 1.796298 1.755879 0.000000 3.033352 4.734259 5.858754 3.969771 3.460806 3.452973 2.180351 5.484470 2.185189 1.093042 4.685799 4.348482 2.512956 5.925638 5.994403 5.994775 0.000000 7.860856 0.994510 2.358155 4.487412 3.256007 5.692562 3.702213 4.931917 5.934274 5.107863 1.962051 6.637910 3.252990 6.031146 4.748342 4.743546 5.721533 0.000000 2.1337870 0.3403440 0.2940568 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= 124 124 124 124 124 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 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= 3160 NPrTT= 15990 LenC2= 3064 LenP2D= 11038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.36D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -472.063296453159 -472.051269174254 0.012027278904 -472.201359515855 -0.150090341600 -471.702267301137 0.499092214717 -472.251089380359 -0.548822079222 -472.297927474884 -0.046838094524 -472.298543375745 -0.000615900861 -472.298586850411 -0.000043474667 -472.298592331152 -0.000005480741 -472.298593043078 -0.000000711926 -472.298593091643 -0.000000048565 -472.298593102105 -0.000000010462 -472.298593102555 -0.000000000450 -472.298593102687 -0.000000000132 -472.298593102705 -0.000000000018 -472.298593102696 0.000000000009 -472.298593103 16 4.619356197231e+02 -2.200667460779e+03 7.149041137465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.42852162e-01 3.27662306e-01 2.25195752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025411142 -0.000876891 0.000239746 0.000475141 0.030339466 0.013511784 -0.030748203 -0.031061880 -0.014632181 -0.002146432 -0.020559919 -0.000395836 -0.001193797 0.011906182 0.000808921 0.009640892 -0.005116044 0.000550956 0.008748009 0.012042703 -0.000863936 0.003784476 -0.012601359 0.003245580 -0.011095430 0.000466103 -0.000146694 0.005168045 0.015413301 -0.002070897 0.013139973 0.003933995 0.001389526 0.001127334 -0.004120338 0.000752294 -0.005031941 0.001926754 0.001237842 0.005616892 -0.003041964 0.000842757 -0.008305432 -0.000572353 -0.000503762 -0.007723921 -0.000437094 -0.001600219 0.004082167 0.003417404 -0.000445698 -0.010948914 -0.001058066 -0.001920184 0.031061880 0.010478356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -472.310555843246 -472.310574093351 -0.000018250106 -472.310574135618 -0.000000042267 -472.310574201307 -0.000000065688 -472.310574247463 -0.000000046156 -472.310574252714 -0.000000005252 -472.310574252881 -0.000000000167 -472.310574252920 -0.000000000039 -472.310574252925 -0.000000000005 -472.310574253 9 4.611969525767e+02 -2.179024713821e+03 7.045295693113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 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 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 -18.814744 -18.771677 -10.045729 -9.980054 -9.949522 -9.942947 -9.932799 -9.932474 -9.930845 -9.898208 -1.021069 -0.939442 -0.817504 -0.767561 -0.720770 -0.702664 -0.644928 -0.598209 -0.570132 -0.531523 -0.488833 -0.444631 -0.432130 -0.414277 -0.410185 -0.408633 -0.387872 -0.375338 -0.355244 -0.349213 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57.382651 105.852622 105.840960 4.611969525767D+02 PT969.700S 2017-06-28T04:43:36.000+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 C C C C C C C C H H H H H H H 0.039729 -0.415884 -0.231020 0.354006 0.149673 -0.363477 -0.314533 -0.787819 -0.230520 -0.184283 0.087577 0.262990 0.272584 0.220758 0.235911 0.264255 0.255341 0.384713 0.00000 -9.94295 -9.93280 -9.93247 -9.93084 -9.89821 -1.02107 -0.93944 -0.81750 -0.76756 -0.72077 -0.70266 -0.64493 -0.59821 -0.57013 -0.53152 -0.48883 -0.44463 -0.43213 -0.41428 -0.41019 -0.40863 -0.38787 -0.37534 -0.35524 -0.34921 -0.34594 -0.33264 -0.32521 -0.28667 -0.28082 -0.26443 -0.24496 -0.23779 -0.23366 -0.10040 -0.05919 -0.05611 -0.01342 0.03489 0.03877 0.04824 0.05187 0.08872 0.09740 0.10312 0.13345 0.13853 0.14663 0.15557 0.16208 0.17234 0.19108 0.20609 0.22101 0.23741 0.25009 0.26202 0.27228 0.28017 0.30228 0.30832 0.32976 0.33706 0.34825 0.35071 0.36636 0.37915 0.38259 0.38329 0.39178 0.39718 0.41099 0.42262 0.43607 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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 -18.81474 -18.77168 -10.04573 -9.98005 -9.94952 -9.94295 -9.93280 -9.93247 -9.93084 -9.89821 -1.02107 -0.93944 -0.81750 -0.76756 -0.72077 -0.70266 -0.64493 -0.59821 -0.57013 -0.53152 -0.48883 -0.44463 -0.43213 -0.41428 -0.41019 -0.40863 -0.38787 -0.37534 -0.35524 -0.34921 -0.34594 -0.33264 -0.32521 -0.28667 -0.28082 -0.26443 -0.24496 -0.23779 -0.23366 -0.10040 -0.05919 -0.05611 -0.01342 0.03489 0.03877 0.04824 0.05187 0.08872 0.09740 0.10312 0.13345 0.13853 0.14663 0.15557 0.16208 0.17234 0.19108 0.20609 0.22101 0.23741 0.25009 0.26202 0.27228 0.28017 0.30228 0.30832 0.32976 0.33706 0.34825 0.35071 0.36636 0.37915 0.38259 0.38329 0.39178 0.39718 0.41099 0.42262 0.43607 0.44658 0.45244 0.45804 0.47000 0.51614 0.53976 0.55788 0.59881 0.60773 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-0.62636 -0.00304 0.11641 -0.02692 -0.10374 0.11551 -0.05441 -0.00112 0.00166 0.08906 0.22227 0.58096 0.01027 0.71661 -1.49574 0.40509 0.56841 -0.58197 0.06588 -0.57785 -0.43241 0.36436 0.00361 -0.92819 -0.48374 0.19653 -0.16818 0.11053 0.14312 0.13568 -0.14722 -0.32972 -0.12930 -0.02598 0.05628 0.06709 0.02328 0.01275 -0.03977 0.01321 -0.01600 -0.01173 -0.00385 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21481 0.78564 0.92936 1.37649 1.35233 0.17188 0.53835 0.55214 0.00740 0.02747 0.01949 1.13236 0.85939 0.95200 0.89338 1.06174 1.11219 1.27153 0.28973 0.35203 0.52225 1.13253 0.85915 0.97454 0.86433 1.19471 1.16016 1.01996 0.33637 0.32565 0.38361 1.17447 0.81386 0.76288 0.41383 0.91274 0.91300 0.72522 -0.09769 -0.17629 0.18644 1.17431 0.81394 0.74863 0.48091 0.87602 0.92448 0.81885 -0.03854 -0.15045 0.24083 1.17437 0.81400 0.75422 0.53571 0.91216 0.92941 0.78088 0.03040 0.18847 0.23084 1.17441 0.81398 0.75799 0.55661 0.92446 0.94903 0.72889 0.02312 0.15607 0.22125 1.17418 0.81430 0.72497 0.72818 0.93540 0.86422 0.93744 0.19232 0.16199 0.24187 1.17457 0.81395 0.75450 0.65519 0.76041 0.95499 0.79673 -0.02288 0.04485 0.26518 1.17437 0.81409 0.75376 0.52899 0.92125 0.92521 0.77589 -0.00942 0.08963 0.22588 1.17465 0.81380 0.80522 0.25260 0.92402 0.78637 0.72670 0.14700 0.08068 0.18124 0.51247 0.22822 0.51010 0.20329 0.51282 0.27072 0.50403 0.24347 0.50405 0.24368 0.51156 0.23059 0.47188 0.14215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O C C C C C C C C H H H H H H H 0.024637 -0.446611 -0.251013 0.371547 0.111012 -0.350446 -0.305803 -0.774872 -0.197486 -0.199655 0.107729 0.259308 0.286608 0.216457 0.252501 0.252278 0.257845 0.385965 0.00000 -1.84972467e-01 2.66319508e-01 -9.72017431e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4702 0.6769 -0.0247 0.8245 -75.4414 -66.5835 -75.4529 -5.6316 0.2625 -0.2273 -2.9488 5.9091 -2.9603 -5.6316 0.2625 -0.2273 -134.6875 2.1326 -4.8625 -33.1405 31.1281 -3.1033 -43.7766 -0.6740 -1.7291 -1.4124 -2530.6500 -670.3478 -94.1897 -139.6675 27.1681 -3.6141 11.5265 24.7309 14.6088 -529.9416 -470.1792 -140.1648 7.0557 7.8264 1.0556 0 -472.3105743 5.769E-9 2.836E-5 -2.1923727,4.3933026,-2.2009299,-4.1869648,0.1951329,-0.1689616 C01 [X(C8H7Br1O2)] -0.1849725 0.2663195 -0.0097202 @ -0.000011858 -0.000002815 -0.000001791 -0.000037969 0.000091970 0.000000620 0.000011619 0.000041688 0.000000586 -0.000025492 0.000014045 -0.000005391 -0.000063868 -0.000011353 -0.000000045 0.000008552 -0.000001777 0.000005449 0.000036295 0.000016858 0.000005061 0.000011564 0.000023258 -0.000006698 0.000022511 -0.000025576 -0.000001037 -0.000026367 0.000000270 -0.000006030 0.000069581 -0.000128805 0.000003765 -0.000005652 -0.000001304 -0.000003831 0.000004196 -0.000004086 -0.000003154 -0.000010638 -0.000001832 0.000001203 0.000000559 -0.000003526 0.000004802 -0.000003121 0.000000674 0.000001553 0.000002579 -0.000003868 0.000000891 0.000017507 -0.000003822 0.000004046 207.9883999999999 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000099570 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5383.inp" -scrdir="/scratch/" chk=000099570-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 000099570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000028 0.010358 0.002356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769392e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.9876345237 125 287 125 39 39 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 0 207.9883999999999 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.891864 0.000000 7.111338 2.314234 0.000000 4.257773 3.746751 2.996546 0.000000 4.772323 2.406129 2.461415 1.434145 0.000000 2.916392 4.846089 4.407273 1.419011 2.443995 0.000000 4.229599 2.710957 3.696579 2.474869 1.422305 2.810676 0.000000 5.422052 4.439348 2.835558 1.516093 2.602016 2.521505 3.891355 0.000000 1.960775 4.981514 5.176222 2.458375 2.811614 1.407932 2.414090 3.827956 0.000000 2.921633 4.115415 4.917534 2.876737 2.468288 2.461495 1.406525 4.391631 1.410195 0.000000 6.258668 1.409618 1.256902 2.542087 1.486818 3.819946 2.505987 3.041403 4.297894 3.811527 0.000000 3.004119 5.840649 5.105161 2.174287 3.438586 1.093944 3.904522 2.701256 2.171467 3.446124 4.709963 0.000000 5.090409 2.292383 3.943354 3.455378 2.169035 3.903177 1.092621 4.767104 3.410730 2.168791 2.686618 4.997071 0.000000 5.267096 5.508779 3.922875 2.164571 3.498095 2.585724 4.638687 1.102970 3.992900 4.857877 4.123603 2.294169 5.608889 0.000000 6.122679 4.387273 2.575300 2.177260 2.930122 3.267090 4.266118 1.103895 4.490811 4.919053 3.020196 3.482026 5.026946 1.796360 0.000000 6.124402 4.382500 2.575061 2.177392 2.928969 3.268215 4.265384 1.103910 4.491852 4.919348 3.017678 3.483747 5.025573 1.796299 1.755879 0.000000 3.033352 4.734259 5.858753 3.969771 3.460806 3.452973 2.180350 5.484470 2.185189 1.093042 4.685799 4.348483 2.512956 5.925637 5.994402 5.994775 0.000000 7.860856 0.994510 2.358155 4.487412 3.256007 5.692562 3.702214 4.931918 5.934275 5.107864 1.962052 6.637911 3.252990 6.031146 4.748342 4.743546 5.721533 0.000000 C8H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:8,10,7,6,4,9,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s1s6;s7s9;s2s3s5;s6;s7;s8;s8;s8;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 2.1337871 0.3403440 0.2940569 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= 3160 NPrTT= 15990 LenC2= 3064 LenP2D= 11038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.36D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -472.087273084537 -472.048155163282 0.039117921255 -472.205287015918 -0.157131852636 -472.166884887195 0.038402128723 -472.286897787680 -0.120012900485 -472.309963959274 -0.023066171594 -472.310384752261 -0.000420792986 -472.310559714181 -0.000174961921 -472.310572802368 -0.000013088186 -472.310574242538 -0.000001440170 -472.310574345576 -0.000000103038 -472.310574387410 -0.000000041834 -472.310574388248 -0.000000000839 -472.310574388415 -0.000000000166 -472.310574388427 -0.000000000013 -472.310574388 15 4.611969506161e+02 -2.179024762150e+03 7.045296026218e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32052368. 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= 7875 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= 5.88D-15 1.75D-09 XBig12= 4.15D+02 1.56D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 1.01D+02 2.29D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 1.16D+00 2.43D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 1.54D-03 6.63D-03. 42 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 2.50D-07 6.96D-05. 11 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 2.76D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 2.24D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.413 -2.008 108.757 0.011 0.006 44.799 334.389 -14.249 225.262 0.082 -0.051 66.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT556.800S 2017-06-28T04:46:09.000+02:00 -18.81474 -18.77168 -10.04573 -9.98005 -9.94952 -9.94295 -9.93280 -9.93247 -9.93084 -9.89821 -1.02107 -0.93944 -0.81750 -0.76756 -0.72077 -0.70266 -0.64493 -0.59821 -0.57013 -0.53152 -0.48883 -0.44463 -0.43213 -0.41428 -0.41018 -0.40863 -0.38787 -0.37534 -0.35524 -0.34921 -0.34594 -0.33264 -0.32521 -0.28667 -0.28082 -0.26443 -0.24496 -0.23779 -0.23366 -0.10040 -0.05919 -0.05611 -0.01342 0.03489 0.03877 0.04826 0.05189 0.08872 0.09740 0.10312 0.13345 0.13853 0.14663 0.15558 0.16208 0.17234 0.19108 0.20609 0.22101 0.23742 0.25010 0.26202 0.27228 0.28017 0.30228 0.30832 0.32976 0.33706 0.34825 0.35071 0.36636 0.37915 0.38259 0.38330 0.39178 0.39717 0.41099 0.42261 0.43608 0.44659 0.45244 0.45804 0.47001 0.51614 0.53976 0.55789 0.59880 0.60773 0.61877 0.64891 0.67673 0.70311 0.73162 0.76321 0.78604 0.79957 0.82176 0.89311 0.90223 0.92340 0.93855 0.97141 1.00100 1.04320 1.08452 1.09133 1.09363 1.16887 1.23022 1.28998 1.32357 1.42194 1.60567 1.72398 7.50577 22.24748 22.46431 22.54217 22.56292 22.62918 22.65128 22.68545 22.76029 41.46027 41.54366 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 C C C C C C C C H H H H H H H 0.024644 -0.446616 -0.251020 0.371530 0.111013 -0.350409 -0.305797 -0.774861 -0.197504 -0.199665 0.107737 0.259295 0.286609 0.216458 0.252498 0.252278 0.257846 0.385964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C 0.024644 -0.060652 -0.251020 0.371530 0.111013 -0.091114 -0.019188 -0.053627 -0.197504 0.058180 0.107737 0.00000 -1.84033274e-01 -2.67147610e-01 1.79383735e-03 1.80413255e+02 -2.00765936e+00 1.08756697e+02 1.14312896e-02 5.51196281e-03 4.47987823e+01 -4.9957 -4.3511 -0.0006 -0.0005 0.0006 4.0878 48.7710 71.8990 154.3242 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 48.7001 71.8983 154.3241 168.7278 193.7925 229.9686 257.9714 258.2212 356.4205 432.6352 433.9184 497.9842 529.1616 555.3257 589.0625 629.1408 679.6749 710.6740 756.6880 842.6555 842.8719 883.0666 984.2278 990.9230 1004.5302 1043.2790 1085.4959 1121.5973 1163.9070 1208.9045 1273.8303 1310.2341 1370.3492 1378.3920 1407.6336 1455.3303 1462.7413 1469.7835 1560.3985 1591.5812 1637.1359 2995.5467 3079.7589 3097.8859 3159.1931 3168.0531 3187.8248 3531.9959 8.1723 7.2764 8.4585 1.4964 1.6899 9.6551 5.6508 5.0055 4.2296 7.1445 2.8296 4.0976 3.3056 6.0345 1.2877 5.3509 3.6040 5.0255 3.8434 6.1796 1.5010 1.3469 1.3633 4.4711 1.6337 1.5705 2.2434 1.7448 1.6357 2.3854 1.3125 2.6049 4.5201 3.8147 1.2405 1.0449 1.4789 1.7703 8.0553 6.4238 8.1300 1.0365 1.0959 1.1015 1.0925 1.0891 1.0970 1.0642 0.0114 0.0222 0.1187 0.0251 0.0374 0.3008 0.2216 0.1966 0.3166 0.7879 0.3139 0.5987 0.5454 1.0964 0.2633 1.2479 0.9809 1.4954 1.2966 2.5853 0.6283 0.6188 0.7781 2.5867 0.9713 1.0072 1.5575 1.2932 1.3055 2.0540 1.2548 2.6347 5.0011 4.2703 1.4482 1.3039 1.8643 2.2532 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