Gaussian 09 GINC-KIMIK2073 CBGUSER 000269035 EM64L-G09RevD.01 28-Feb-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 317.0464031999998 0 1 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29904.inp" -scrdir="/scratch/" chk=000269035.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 000269035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 18 18 17 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 19 24 1.8914 1.3323 1.1992 1.2136 1.2136 1.4942 1.4763 1.4294 1.3901 1.4308 1.3843 1.508 1.3834 1.5124 1.3767 1.3997 1.09 1.4054 1.0936 1.4106 1.0898 1.4149 1.0924 1.3963 1.3914 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 1 1 12 14 14 19 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 12 16 16 19 24 24 15 18 18 126.5446 116.7236 116.7266 108.6411 130.2519 121.107 108.3919 130.7469 120.8612 109.3644 121.925 128.7106 109.3272 121.6841 128.9887 127.7287 127.9959 104.2754 116.773 122.0269 121.2001 116.3646 121.8011 121.8343 118.6025 121.4615 119.936 115.9999 122.0472 121.9529 122.6916 115.3546 121.9538 124.2179 113.9055 121.8765 119.0535 119.8816 121.0649 117.6635 118.5377 123.7988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 14 14 24 24 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 1 16 1 16 6 17 6 17 19 24 19 24 2 18 2 18 1 12 1 12 2 15 2 15 89.6698 -90.3346 -89.5516 90.444 0.0003 179.9994 -179.9985 0.0006 -0.0001 179.9995 179.9988 -0.0016 179.9976 -0.0047 -0.001 179.9966 -0.0003 179.9992 -179.9995 0.0 -179.9986 0.0017 0.0004 -179.9993 180.0 0.0 0.0004 -179.9996 -0.0009 179.9965 179.9986 -0.004 -179.9998 0.0002 0.0008 -179.9992 -0.0003 179.9992 179.9991 -0.0014 -179.9894 0.0062 0.013 -179.9914 -179.9985 0.0062 0.0041 -179.9913 -0.0005 179.9992 179.9992 -0.0011 -179.9996 0.0003 0.0008 -179.9993 -0.0088 179.9952 179.9869 -0.0092 -180.0 0.0001 0.0003 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 7626 NPrTT= 40020 LenC2= 6720 LenP2D= 22835. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.05D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00988 0.01441 0.01578 0.01631 0.01672 0.01713 0.01799 0.01974 0.02008 0.02068 0.02075 0.02098 0.02134 0.02140 0.02179 0.02194 0.02206 0.02218 0.04329 0.09335 0.13779 0.15857 0.15976 0.16024 0.16052 0.18575 0.19642 0.22390 0.22727 0.23020 0.23977 0.24448 0.24881 0.24939 0.25004 0.25031 0.25149 0.25609 0.25900 0.28769 0.29919 0.30725 0.33050 0.34351 0.34505 0.34554 0.34620 0.34822 0.34849 0.36214 0.38950 0.40952 0.42034 0.42514 0.43310 0.45116 0.46026 0.46610 0.47187 0.48009 0.49176 0.51980 0.76299 0.98002 1.02818 RFO step: Lambda=-1.47139308D-06. 1 2 3 0.00126149 0.00000184 0.00000000 0.00000165 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.66845 2.65258 2.37735 2.43177 2.44394 2.80437 2.80320 2.69868 2.65145 2.69984 2.65879 2.84517 2.63523 2.84947 2.64899 2.68354 2.06632 2.68378 2.06686 2.67907 2.06838 2.66533 2.06649 2.68833 2.66318 2.06681 2.17246 2.07433 2.03597 1.89656 2.28985 2.09675 1.88889 2.29510 2.09919 1.90372 2.11819 2.26127 1.90683 2.13006 2.24629 2.22778 2.22663 1.82878 2.08080 2.12272 2.07965 2.06873 2.12829 2.08616 2.07198 2.12366 2.08754 2.02772 2.13201 2.12345 2.02106 2.15494 2.10718 2.02778 2.15975 2.09432 2.08153 2.11960 2.08206 2.06625 2.06106 2.15588 2.56797 -0.57552 -0.54400 2.59569 0.00017 -3.14007 -3.13221 0.01074 0.00031 -3.13982 3.13388 -0.00624 -3.13051 0.01596 0.02118 -3.11553 -0.00058 3.14150 3.13984 -0.00127 3.14110 -0.00008 0.00100 -3.14018 3.13980 -0.00064 -0.00342 3.13933 -0.01781 3.12439 3.12558 -0.01541 -3.13969 0.00074 0.00138 -3.14137 0.00053 3.14127 -3.14048 0.00026 -3.10024 -0.01201 0.03659 3.12482 -3.11648 0.02696 0.02452 -3.11522 -0.00005 -3.14155 3.14113 -0.00037 3.14143 0.00046 0.00068 -3.14029 -0.06789 3.13131 3.07171 -0.01228 3.14151 -0.00070 -0.00017 3.14080 0.00019 0.00005 0.00004 -0.00011 -0.00024 0.00033 -0.00006 0.00027 -0.00014 -0.00008 0.00008 0.00002 -0.00028 0.00001 0.00006 0.00017 -0.00002 0.00018 0.00000 -0.00013 0.00000 -0.00009 0.00000 -0.00015 0.00009 0.00001 0.00014 -0.00024 0.00010 -0.00006 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00006 -0.00004 0.00007 0.00002 -0.00009 0.00007 -0.00003 -0.00004 -0.00012 0.00008 0.00003 -0.00010 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00020 0.00007 -0.00005 0.00001 0.00005 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00004 -0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00028 0.00024 0.00031 0.00027 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00007 -0.00003 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00126 0.00000 0.00001 -0.00025 -0.00050 0.00130 -0.00016 0.00074 -0.00022 -0.00029 0.00022 0.00012 -0.00053 0.00006 0.00019 0.00048 -0.00007 0.00036 0.00005 -0.00027 0.00002 -0.00020 -0.00001 -0.00079 0.00024 0.00001 0.00086 -0.00110 0.00026 -0.00020 0.00004 0.00016 0.00016 -0.00005 -0.00011 -0.00002 0.00021 -0.00019 0.00021 0.00013 -0.00034 0.00032 -0.00017 -0.00015 -0.00054 0.00041 0.00013 -0.00049 0.00040 0.00010 -0.00004 -0.00009 0.00013 0.00002 -0.00014 0.00012 0.00058 -0.00097 0.00039 -0.00031 0.00009 0.00028 0.00019 0.00008 -0.00027 0.00025 -0.00004 -0.00020 -0.00321 -0.00353 -0.00395 -0.00426 -0.00015 -0.00024 0.00007 -0.00003 0.00051 0.00097 0.00033 0.00078 -0.00100 -0.00185 -0.00076 -0.00162 -0.00028 -0.00025 -0.00020 -0.00017 0.00014 0.00012 0.00004 0.00001 0.00028 -0.00066 -0.00022 -0.00116 -0.00053 0.00017 0.00003 0.00072 -0.00037 0.00057 -0.00040 0.00054 0.00015 0.00016 0.00019 0.00020 -0.00073 0.00053 0.00011 0.00136 -0.00001 0.00029 -0.00069 -0.00039 0.00010 0.00006 0.00012 0.00008 -0.00016 -0.00002 -0.00017 -0.00002 0.00137 0.00003 0.00104 -0.00030 0.00004 -0.00011 0.00007 -0.00007 0.00128 0.00000 0.00001 -0.00026 -0.00051 0.00129 -0.00016 0.00075 -0.00022 -0.00029 0.00022 0.00012 -0.00054 0.00006 0.00019 0.00049 -0.00007 0.00037 0.00005 -0.00027 0.00002 -0.00020 -0.00001 -0.00079 0.00024 0.00001 0.00090 -0.00111 0.00022 -0.00021 0.00004 0.00016 0.00017 -0.00005 -0.00011 -0.00002 0.00021 -0.00019 0.00021 0.00014 -0.00034 0.00032 -0.00017 -0.00015 -0.00054 0.00041 0.00013 -0.00050 0.00041 0.00009 -0.00004 -0.00010 0.00013 0.00003 -0.00014 0.00012 0.00056 -0.00096 0.00040 -0.00033 0.00011 0.00027 0.00019 0.00008 -0.00028 0.00025 -0.00004 -0.00021 -0.00294 -0.00329 -0.00363 -0.00398 -0.00014 -0.00022 0.00006 -0.00002 0.00048 0.00097 0.00031 0.00080 -0.00099 -0.00186 -0.00077 -0.00164 -0.00027 -0.00025 -0.00019 -0.00018 0.00014 0.00011 0.00005 0.00002 0.00035 -0.00062 -0.00018 -0.00116 -0.00056 0.00015 0.00003 0.00074 -0.00044 0.00054 -0.00045 0.00053 0.00016 0.00018 0.00018 0.00019 -0.00071 0.00054 0.00014 0.00139 -0.00002 0.00033 -0.00071 -0.00036 0.00009 0.00005 0.00011 0.00008 -0.00015 -0.00002 -0.00017 -0.00004 0.00139 0.00004 0.00102 -0.00032 0.00002 -0.00010 0.00006 -0.00007 3.66973 2.65258 2.37737 2.43152 2.44343 2.80566 2.80304 2.69943 2.65123 2.69955 2.65902 2.84530 2.63469 2.84953 2.64918 2.68403 2.06626 2.68414 2.06691 2.67880 2.06840 2.66513 2.06649 2.68754 2.66342 2.06681 2.17337 2.07322 2.03620 1.89635 2.28989 2.09691 1.88905 2.29505 2.09908 1.90370 2.11840 2.26108 1.90704 2.13020 2.24595 2.22810 2.22646 1.82863 2.08026 2.12313 2.07979 2.06823 2.12870 2.08625 2.07195 2.12356 2.08768 2.02775 2.13187 2.12357 2.02162 2.15398 2.10758 2.02745 2.15987 2.09460 2.08172 2.11968 2.08178 2.06650 2.06101 2.15567 2.56504 -0.57881 -0.54763 2.59170 0.00003 -3.14029 -3.13215 0.01071 0.00080 -3.13885 3.13420 -0.00545 -3.13150 0.01410 0.02041 -3.11717 -0.00084 3.14124 3.13965 -0.00145 3.14124 0.00004 0.00104 -3.14016 3.14015 -0.00126 -0.00360 3.13817 -0.01837 3.12453 3.12561 -0.01467 -3.14013 0.00129 0.00093 -3.14084 0.00069 3.14145 -3.14030 0.00045 -3.10095 -0.01147 0.03673 3.12621 -3.11650 0.02728 0.02382 -3.11559 0.00004 -3.14150 3.14125 -0.00029 3.14128 0.00043 0.00052 -3.14033 -0.06650 3.13135 3.07273 -0.01260 3.14153 -0.00080 -0.00011 3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000077 0.008264 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631358e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 18 18 17 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 19 24 1.9413 1.4037 1.258 1.2868 1.2933 1.484 1.4834 1.4281 1.4031 1.4287 1.407 1.5056 1.3945 1.5079 1.4018 1.4201 1.0935 1.4202 1.0937 1.4177 1.0945 1.4104 1.0935 1.4226 1.4093 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 1 1 12 14 14 19 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 12 16 16 19 24 24 15 18 18 124.473 118.8504 116.6527 108.6647 131.1985 120.1348 108.2252 131.4998 120.275 109.0751 121.3634 129.5614 109.2536 122.0434 128.703 127.6422 127.5764 104.7814 119.2213 121.6228 119.1553 118.5294 121.9423 119.5283 118.716 121.6766 119.6075 116.1798 122.1554 121.6647 115.7984 123.4689 120.7326 116.183 123.7448 119.9959 119.2628 121.4439 119.2932 118.3873 118.0898 123.523 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 14 14 24 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 1 16 1 16 6 17 6 17 19 24 19 24 2 18 2 18 1 12 1 12 2 15 2 147.1341 -32.975 -31.1689 148.722 0.0096 -179.913 -179.4623 0.6152 0.0178 -179.8983 179.5583 -0.3578 -179.3651 0.9147 1.2134 -178.5067 -0.0331 179.9944 179.8998 -0.0727 179.9719 -0.0043 0.057 -179.9192 179.8971 -0.0365 -0.1958 179.8705 -1.0204 179.0141 179.0825 -0.883 -179.8911 0.0426 0.079 -179.9873 0.0302 179.9815 -179.9365 0.0148 -177.6304 -0.6884 2.0967 179.0387 -178.5614 1.5445 1.4049 -178.4892 -0.003 -179.9978 179.9737 -0.0211 179.9908 0.0262 0.0392 -179.9254 -3.8897 179.4108 175.9961 -0.7035 179.9951 -0.0401 -0.01 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0464031999998 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.562997 0.000000 7.025401 5.425455 0.000000 3.231376 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195 196 197 198 199 200 201 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30766 -18.82280 -18.82279 -18.79274 -14.24442 -10.02171 -10.02063 -10.00358 -9.99385 -9.96434 -9.96315 -9.95848 -9.95318 -9.95044 -9.94957 -9.94830 -9.94815 -9.94749 -1.19939 -1.16612 -1.03023 -1.01890 -0.86895 -0.84187 -0.80334 -0.77677 -0.74671 -0.72681 -0.71909 -0.66190 -0.64225 -0.60052 -0.58948 -0.56737 -0.54437 -0.52594 -0.51692 -0.49531 -0.48663 -0.48043 -0.46863 -0.45146 -0.44609 -0.44172 -0.43868 -0.43104 -0.42436 -0.41588 -0.40672 -0.38783 -0.37936 -0.36599 -0.35852 -0.35816 -0.33832 -0.32026 -0.30433 -0.29510 -0.28502 -0.27597 -0.27570 -0.26531 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38.2694 302.9829 -38.8685 38.6012 -39.7277 -1220.6732 -1248.2737 -298.2202 1.2902 16.6464 66.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0464031999998 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.626277 0.000000 7.201683 5.513885 0.000000 3.036741 10.635729 6.662599 0.000000 4.511120 10.150898 5.445322 2.283089 0.000000 3.342008 9.757049 5.535394 1.286839 1.293277 0.000000 4.191429 5.644190 3.607489 5.072190 4.985990 4.298579 0.000000 5.494614 4.186119 3.611696 6.543983 6.355096 5.752374 1.483387 0.000000 4.751744 6.047442 2.482553 4.746436 4.138419 3.744768 1.428081 2.365533 0.000000 6.549665 3.672074 2.483942 7.073015 6.487223 6.125141 2.359501 1.428694 2.387246 0.000000 6.231195 5.032461 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6.685617 6.111539 0.000000 8.237343 1.403685 4.533255 9.251320 8.832409 8.390065 4.242281 2.782600 4.713735 2.387233 3.842944 5.386622 6.106058 2.439114 1.410432 6.951452 6.654355 1.409296 0.000000 2.917912 6.861958 5.788291 5.051217 5.743722 4.729413 2.184749 2.959308 3.456250 4.285021 4.573880 1.093452 3.951539 3.193468 5.434444 3.446647 2.173751 4.605096 5.512387 0.000000 5.153198 7.956734 3.028411 3.818586 2.447229 2.633451 3.462738 4.544484 2.180546 4.319625 2.941341 3.951858 1.093737 5.927242 5.560060 2.178148 3.455936 6.891573 6.706837 5.044826 0.000000 5.615495 4.587060 5.797581 7.525184 7.832203 7.000527 2.970090 2.189741 4.297183 3.462592 4.584010 3.198852 5.429769 1.094542 3.976329 5.549537 4.611228 2.177428 3.430101 2.700445 6.424076 0.000000 8.732348 2.669221 3.012911 9.033006 8.170382 8.011092 4.546279 3.476129 4.317900 2.189180 2.937372 5.926259 5.556937 3.975369 1.093541 6.737218 6.897439 3.473720 2.191911 6.424923 5.813518 5.069768 0.000000 8.110320 2.620842 6.342930 9.766348 9.764648 9.097976 4.808910 3.434280 5.784238 3.901364 5.392299 5.505228 7.128747 2.196318 3.457202 7.614266 6.916545 1.093706 2.165783 5.194614 7.949067 2.529083 4.353175 0.000000 0.6131709 0.1475053 0.1196110 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7626 NPrTT= 40020 LenC2= 6700 LenP2D= 22665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.03D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -890.484463847775 -889.872011585040 0.612452262735 -888.686461539109 1.185550045931 -890.681099611266 -1.994638072157 -890.819436054178 -0.138336442911 -890.840175605125 -0.020739550947 -890.848168348397 -0.007992743272 -890.849146332117 -0.000977983720 -890.849277879245 -0.000131547128 -890.849323535166 -0.000045655921 -890.849372568715 -0.000049033549 -890.849424722376 -0.000052153661 -890.849441771421 -0.000017049045 -890.849443606495 -0.000001835074 -890.849443690987 -0.000000084492 -890.849443712069 -0.000000021082 -890.849443713998 -0.000000001929 -890.849443714129 -0.000000000131 -890.849443714148 -0.000000000019 -890.849443714127 0.000000000021 -890.849443714 20 8.793094028481e+02 -4.605583919179e+03 1.571812500622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 402653184 MDV= 196435521 LenX= 196435521 LenY= 196394679 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.36960816e+00 1.41309121e+00 6.84777537e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008105784 0.032272982 0.001870138 0.057531907 -0.007982082 -0.000911924 0.004584795 -0.089226122 -0.005044752 -0.042617820 -0.014705180 0.090323864 -0.044021163 -0.004711724 -0.090703794 0.077817433 -0.002010193 -0.000731158 0.007053631 -0.009987393 -0.000619176 -0.008441936 -0.013763004 -0.000702126 0.009985450 0.005870002 0.000236650 -0.016622435 0.006627898 0.000508019 -0.003329994 0.085075649 0.004805133 0.001264397 0.008731632 0.000464135 -0.012963594 -0.006717395 -0.000261472 0.002743308 0.009728042 0.000519381 0.011368956 -0.001299475 -0.000165609 0.004827216 -0.005577097 -0.000345533 -0.003931178 -0.002732393 -0.000128523 -0.003903527 0.012259175 0.000732066 -0.037564220 -0.005117562 -0.000006669 -0.000626013 0.002342974 0.000139532 0.000132451 -0.000864043 -0.000050495 -0.000578201 0.003326758 0.000193794 0.001963527 -0.000280509 -0.000021688 0.003432792 -0.001260939 -0.000099793 0.090703794 0.026169853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.882529545519 -890.883386090111 -0.000856544592 -890.883350323543 0.000035766568 -890.883386655985 -0.000036332442 -890.883385117967 0.000001538018 -890.883396603590 -0.000011485624 -890.883399362553 -0.000002758962 -890.883399365722 -0.000000003169 -890.883399366258 -0.000000000536 -890.883399366371 -0.000000000113 -890.883399366344 0.000000000027 -890.883399366383 -0.000000000039 -890.883399366 12 8.780605997398e+02 -4.565343429100e+03 1.552574482681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 402653184 MDV= 196435521 LenX= 196435521 LenY= 196394679 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304134 -18.817159 -18.814461 -18.795122 -14.227375 -10.029537 -10.026634 -10.019228 -10.007797 -9.976267 -9.968280 -9.967295 -9.966381 -9.962077 -9.960351 -9.960129 -9.959863 -9.959035 -1.134221 -1.125775 -0.986965 -0.970220 -0.867253 -0.840206 -0.800755 -0.781235 -0.747367 -0.729665 -0.720338 -0.664002 -0.649665 -0.604502 -0.590088 -0.569048 -0.545117 -0.510534 -0.499945 -0.497549 -0.480203 -0.477827 -0.460800 -0.446438 -0.444507 -0.441275 -0.431852 -0.429776 -0.415519 -0.414405 -0.405399 -0.382291 -0.378142 -0.368817 -0.360837 -0.355337 -0.341893 -0.318708 -0.301791 -0.294573 -0.279503 -0.277415 -0.266800 -0.263718 -0.251275 -0.242332 -0.240166 -0.160428 -0.146007 -0.104645 -0.083346 -0.079594 -0.046676 -0.028077 0.018059 0.031680 0.038051 0.040318 0.049986 0.066237 0.078195 0.084564 0.096270 0.103973 0.108281 0.115015 0.127295 0.138330 0.144647 0.152633 0.175711 0.179625 0.196990 0.200486 0.219012 0.221236 0.234516 0.244868 0.249219 0.251876 0.260527 0.263408 0.269506 0.279754 0.287260 0.298556 0.308863 0.310959 0.318708 0.319987 0.334849 0.339946 0.340341 0.346366 0.349095 0.351919 0.358940 0.363110 0.372137 0.374611 0.389661 0.394405 0.413135 0.419696 0.421035 0.434577 0.436043 0.439314 0.448551 0.468733 0.483953 0.495437 0.505975 0.508454 0.510969 0.522519 0.536775 0.543078 0.563386 0.572053 0.590312 0.596436 0.610002 0.627400 0.664286 0.674218 0.689125 0.698798 0.730877 0.739941 0.753315 0.775844 0.780135 0.799859 0.813514 0.832456 0.847915 0.868199 0.874048 0.890150 0.901026 0.923411 0.943442 0.957644 0.987816 0.994051 1.008928 1.042888 1.049433 1.094248 1.111915 1.134157 1.143721 1.177895 1.189156 1.253128 1.319535 1.323504 1.357568 1.394419 1.543015 1.677996 1.701542 1.906503 7.953777 22.183862 22.375123 22.442088 22.515758 22.552949 22.561798 22.585395 22.630222 22.661610 22.680468 22.691887 22.740094 22.768994 31.321972 41.437366 41.517659 41.527152 52.962056 37.167691 29.116554 29.116807 29.116610 22.046914 15.957481 15.954444 15.957090 15.954318 15.951965 15.952790 15.953405 15.952080 15.954655 15.954623 15.951162 15.950735 15.953399 3.665617 2.496346 2.653875 2.818470 1.514420 1.495187 1.289630 1.442945 1.555252 1.704758 1.696211 1.943717 1.657221 1.827265 1.621227 1.606085 1.825859 2.347445 1.569819 1.435813 2.218542 1.746364 1.995609 1.594416 1.670966 1.370901 1.404241 1.436809 1.843852 1.855454 1.959499 1.664916 1.316272 1.915411 1.635111 1.602586 2.535520 1.182831 1.358203 1.451994 1.313825 2.240425 2.107070 1.233460 1.922378 2.025149 2.298611 1.986305 2.257216 1.691418 1.535014 1.531653 1.793689 1.897737 2.288589 0.721433 1.102993 0.312761 2.375762 1.906103 1.425378 1.923107 1.304629 1.459816 1.385049 1.600935 1.398145 1.445241 2.371010 2.102691 1.899312 1.751651 1.887258 1.827041 1.309214 2.084664 1.596498 1.889814 1.437906 1.955767 1.694292 1.517016 1.645103 1.518322 1.368628 1.817062 1.635653 1.385155 2.095508 1.566690 2.161729 1.754764 1.646839 1.752259 1.735616 2.300896 1.444273 1.765434 2.433365 2.363802 2.087729 1.839544 1.576077 1.486522 1.728068 2.050302 2.011608 1.799992 1.237907 1.904567 1.594077 2.429900 1.894950 2.158305 1.931257 2.599206 2.414547 2.488733 2.558136 2.835866 2.440696 3.023113 2.874989 2.521994 2.177203 2.385127 2.370838 2.694752 2.457618 2.376632 2.569419 2.337993 2.269061 2.205408 2.450835 2.322874 2.636463 2.893325 3.122623 2.735883 2.698790 2.936785 2.884121 2.797755 2.981755 2.898357 2.884034 2.849470 2.880349 3.136223 2.932953 2.814538 3.018896 2.913752 3.140568 2.773370 3.149472 3.110899 3.435124 2.921445 4.929901 5.182288 5.313644 6.419279 3.516535 57.407900 57.404904 57.410416 57.405613 57.409354 57.407616 57.404486 57.399772 57.391008 57.389675 57.404471 57.388090 57.382846 80.066517 105.851734 105.842005 105.839731 135.434721 8.780605997398D+02 PT4759.100S 2018-02-28T20:57:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br F O O O N C C C C C C C C C C C C C H H H H H 0.110668 -0.154993 -0.095201 -0.122957 -0.122978 -0.044902 0.307158 0.297220 0.202676 0.235444 -0.272824 -0.373857 -0.531416 -0.346773 -0.583793 0.578455 -0.441250 -0.401621 0.359188 0.271825 0.301287 0.255678 0.306366 0.266601 0.00000 -10.02954 -10.02663 -10.01923 -10.00780 -9.97627 -9.96828 -9.96729 -9.96638 -9.96208 -9.96035 -9.96013 -9.95986 -9.95903 -1.13422 -1.12578 -0.98697 -0.97022 -0.86725 -0.84021 -0.80076 -0.78124 -0.74737 -0.72967 -0.72034 -0.66400 -0.64966 -0.60450 -0.59009 -0.56905 -0.54512 -0.51053 -0.49995 -0.49755 -0.48020 -0.47783 -0.46080 -0.44644 -0.44451 -0.44127 -0.43185 -0.42978 -0.41552 -0.41441 -0.40540 -0.38229 -0.37814 -0.36882 -0.36084 -0.35534 -0.34189 -0.31871 -0.30179 -0.29457 -0.27950 -0.27742 -0.26680 -0.26372 -0.25128 -0.24233 -0.24017 -0.16043 -0.14601 -0.10464 -0.08335 -0.07959 -0.04668 -0.02808 0.01806 0.03168 0.03805 0.04032 0.04999 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-0.66377 -0.19050 2.91317 -0.14619 0.03095 -0.05038 -0.10908 -0.18848 -0.06486 -0.02742 -0.07333 -0.03095 -0.01957 0.14473 -0.07358 0.02569 0.07179 -0.00847 -0.03338 -0.01884 -0.08415 -0.00184 -0.00191 -0.00375 -0.00253 -0.02962 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21737 0.79293 1.20667 1.08699 1.35047 0.35811 0.29002 0.52524 0.01805 0.01904 0.01675 1.13099 0.86131 1.02769 0.91520 1.10028 1.42243 1.39198 0.34051 0.49185 0.50371 1.13257 0.85908 0.98261 0.86383 1.34987 1.06225 0.94180 0.40037 0.20326 0.33454 1.13279 0.85877 0.99460 0.93461 1.14082 1.13210 1.00465 0.32047 0.34392 0.30822 1.13278 0.85880 0.99356 0.93120 1.33589 0.92881 1.01494 0.43489 0.23944 0.31658 1.15965 0.83050 0.89168 0.65401 0.99172 0.96086 0.95892 0.17098 0.17038 0.21121 1.17437 0.81368 0.75809 0.45971 0.91859 0.92991 0.75177 -0.09226 -0.21609 0.20383 1.17431 0.81375 0.75119 0.46087 0.90386 0.92699 0.78610 -0.12467 -0.19956 0.21295 1.17430 0.81371 0.74827 0.48150 0.92333 0.90699 0.79443 -0.05265 -0.26863 0.23277 1.17434 0.81373 0.75039 0.48211 0.92145 0.90769 0.78237 -0.05744 -0.22928 0.22828 1.17459 0.81366 0.78985 0.33976 0.92141 0.87072 0.68785 0.42413 0.08802 0.17155 1.17433 0.81396 0.74987 0.55660 0.89142 0.95859 0.77822 0.02285 0.17552 0.21369 1.17437 0.81388 0.75466 0.62451 0.92408 0.96370 0.72660 0.16231 0.21867 0.18574 1.17437 0.81403 0.75139 0.55997 0.91121 0.94860 0.75569 0.05405 0.15177 0.22735 1.17432 0.81399 0.75031 0.60570 0.92204 0.95239 0.75911 0.14777 0.21646 0.21183 1.17434 0.81394 0.76043 0.36890 0.79760 0.91649 0.86498 -0.07711 -0.37789 0.19189 1.17452 0.81390 0.74027 0.76044 0.87950 0.84859 0.79250 0.16311 -0.00649 0.26496 1.17437 0.81411 0.75399 0.55144 0.93356 0.91919 0.76671 0.10186 0.11121 0.23831 1.17454 0.81396 0.78253 0.32293 0.68776 0.96386 0.82878 0.01227 -0.13085 0.19083 0.51048 0.21671 0.50202 0.17132 0.51359 0.22939 0.50446 0.18530 0.50767 0.22485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br F O O O N C C C C C C C C C C C C C H H H H H 0.118358 -0.185965 -0.130178 -0.170949 -0.186902 0.000097 0.298404 0.294218 0.245972 0.226370 -0.281539 -0.335033 -0.548525 -0.348424 -0.553925 0.566421 -0.431285 -0.364732 0.353401 0.272815 0.326660 0.257024 0.310237 0.267481 0.00000 1.63589088e+00 1.88114896e+00 1.42104912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1580 4.7814 0.3612 6.3468 -143.1123 -113.6423 -117.9988 0.8607 1.4412 -1.8092 -18.1945 11.2755 6.9190 0.8607 1.4412 -1.8092 197.3830 -16.2553 -5.2109 47.6638 17.6245 -6.3074 36.4085 -30.4539 8.2964 10.2107 -7939.3945 -1753.3305 -171.7304 130.8248 127.5914 244.2895 -94.9262 69.2257 -93.7205 -1312.0053 -1191.2882 -333.1007 -56.2540 12.8510 75.2129 0 -890.8833994 3.545E-9 1.624E-4 -13.5271546,8.3830317,5.1441229,0.6399465,1.0715222,-1.345085 C01 [X(C13H5Br1F1N1O3)] 1.6358909 1.881149 0.1421049 @ -0.000112897 0.000150338 0.000031474 0.000053988 0.000015925 0.000006831 0.000042464 -0.000040653 -0.000013492 0.000178867 0.000067675 -0.000043666 0.000054822 0.000218746 0.000088319 -0.000541064 -0.000396793 -0.000074918 -0.000040894 0.000344797 0.000068617 -0.000073816 -0.000182924 -0.000041397 -0.000345509 -0.000195342 0.000012961 -0.000111934 0.000175351 -0.000023346 -0.000019235 -0.000070235 0.000094272 0.000329692 0.000108474 -0.000039717 0.000413767 -0.000161193 -0.000076430 0.000182466 0.000061408 -0.000001749 0.000089293 0.000049279 0.000001612 0.000326160 0.000367429 0.000117854 -0.000155513 -0.000408692 -0.000105596 -0.000222121 0.000089797 0.000013025 -0.000013398 -0.000169851 -0.000037290 -0.000027884 -0.000013298 0.000032308 -0.000012407 -0.000003333 0.000011501 -0.000006284 0.000002648 -0.000010662 -0.000007663 -0.000001590 -0.000002311 0.000019101 -0.000007962 -0.000008200 317.0464031999998 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269035 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5BrFNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0464031999998 0 1 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30873.inp" -scrdir="/scratch/" chk=000269035-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 000269035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 2 0 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 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| 0.000587 0.000178 0.022181 0.004648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.020939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.8249719225 201 471 201 65 65 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0464031999998 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.626276 0.000000 7.201683 5.513885 0.000000 3.036741 10.635729 6.662599 0.000000 4.511120 10.150899 5.445323 2.283089 0.000000 3.342007 9.757048 5.535394 1.286840 1.293277 0.000000 4.191429 5.644189 3.607489 5.072191 4.985990 4.298579 0.000000 5.494614 4.186118 3.611696 6.543984 6.355096 5.752374 1.483387 0.000000 4.751743 6.047442 2.482553 4.746436 4.138419 3.744768 1.428080 2.365533 0.000000 6.549665 3.672073 2.483942 7.073015 6.487224 6.125141 2.359501 1.428694 2.387247 0.000000 6.231195 5.032461 1.258041 6.141243 5.256972 5.083199 2.389894 2.394913 1.505601 1.507875 0.000000 2.866678 6.783324 4.877822 4.351365 4.789287 3.846823 1.403085 2.628857 2.453556 3.737479 3.720016 0.000000 4.294071 7.429938 3.163075 3.569478 2.763349 2.460424 2.461103 3.694501 1.394504 3.759824 2.624104 2.858369 0.000000 6.055688 3.709675 4.885784 7.578523 7.610772 6.907609 2.635505 1.406973 3.747637 2.459179 3.729184 3.339861 5.028019 0.000000 7.881652 2.417056 3.153052 8.465527 7.812756 7.508299 3.700781 2.476145 3.763740 1.401782 2.623360 5.031914 5.108950 2.881879 0.000000 2.976651 8.331866 4.560019 2.387713 2.365737 1.484008 2.816295 4.277929 2.419374 4.745787 3.871917 2.461776 1.420194 5.424643 6.144171 0.000000 1.941260 8.058024 5.263693 2.963718 3.633727 2.560200 2.435289 3.872210 2.813413 4.742779 4.301029 1.420069 2.470972 4.737984 6.117996 1.422604 0.000000 7.473095 2.412330 5.259314 8.899188 8.778344 8.166539 3.869660 2.430269 4.742157 2.808427 4.298799 4.732952 6.106846 1.417704 2.484140 6.685617 6.111539 0.000000 8.237343 1.403685 4.533255 9.251320 8.832409 8.390065 4.242280 2.782600 4.713734 2.387233 3.842943 5.386621 6.106058 2.439114 1.410432 6.951452 6.654355 1.409296 0.000000 2.917912 6.861958 5.788290 5.051217 5.743722 4.729412 2.184749 2.959308 3.456249 4.285021 4.573880 1.093452 3.951539 3.193467 5.434444 3.446647 2.173751 4.605096 5.512386 0.000000 5.153198 7.956734 3.028411 3.818586 2.447230 2.633451 3.462738 4.544484 2.180546 4.319625 2.941341 3.951858 1.093736 5.927241 5.560059 2.178148 3.455936 6.891573 6.706837 5.044826 0.000000 5.615495 4.587060 5.797581 7.525184 7.832203 7.000526 2.970090 2.189742 4.297182 3.462593 4.584011 3.198851 5.429769 1.094542 3.976330 5.549536 4.611228 2.177429 3.430101 2.700445 6.424076 0.000000 8.732348 2.669221 3.012911 9.033007 8.170383 8.011092 4.546278 3.476129 4.317901 2.189180 2.937372 5.926259 5.556937 3.975369 1.093541 6.737218 6.897439 3.473720 2.191911 6.424923 5.813518 5.069768 0.000000 8.110320 2.620841 6.342930 9.766348 9.764648 9.097976 4.808910 3.434280 5.784237 3.901363 5.392299 5.505228 7.128747 2.196318 3.457202 7.614265 6.916545 1.093706 2.165783 5.194613 7.949066 2.529083 4.353174 0.000000 C13H5BrFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0464031999998 AuxInfo=1/0/N:18,14,15,12,13,19,8,7,10,9,17,16,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrFO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s1s12s16;s14;s2s15s18;s12;s13;s14;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6131709 0.1475053 0.1196110 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= 7626 NPrTT= 40020 LenC2= 6700 LenP2D= 22665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 2.03D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 192 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -890.506366693966 -889.805193666121 0.701173027845 -888.542148101564 1.263045564557 -890.646295151887 -2.104147050323 -890.729422308579 -0.083127156691 -890.784590144218 -0.055167835640 -890.860820062481 -0.076229918263 -890.881975506656 -0.021155444174 -890.882916826602 -0.000941319946 -890.883263094115 -0.000346267513 -890.883323708810 -0.000060614695 -890.883331895968 -0.000008187159 -890.883343309721 -0.000011413753 -890.883347190996 -0.000003881275 -890.883347927112 -0.000000736115 -890.883348057284 -0.000000130172 -890.883348073198 -0.000000015914 -890.883348074089 -0.000000000891 -890.883348074342 -0.000000000253 -890.883348074388 -0.000000000046 -890.883348074377 0.000000000012 -890.883348074 21 8.780608673327e+02 -4.565344058978e+03 1.552574871648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339091. IVT= 142537 IEndB= 142537 NGot= 402653184 MDV= 196435197 LenX= 196435197 LenY= 196394355 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210204112. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 1.18D-14 1.33D-09 XBig12= 1.23D+03 1.64D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.18D-14 1.33D-09 XBig12= 3.52D+02 3.24D+00. 72 vectors produced by pass 2 Test12= 1.18D-14 1.33D-09 XBig12= 2.21D+00 1.90D-01. 72 vectors produced by pass 3 Test12= 1.18D-14 1.33D-09 XBig12= 4.15D-03 6.09D-03. 71 vectors produced by pass 4 Test12= 1.18D-14 1.33D-09 XBig12= 1.40D-06 1.09D-04. 24 vectors produced by pass 5 Test12= 1.18D-14 1.33D-09 XBig12= 2.10D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.33D-09 XBig12= 4.17D-14 2.58D-08. 2 vectors produced by pass 7 Test12= 1.18D-14 1.33D-09 XBig12= 3.82D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.565 5.576 202.712 2.433 -3.797 65.923 682.519 -17.763 530.815 20.844 -35.549 119.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558.600S 2018-02-28T21:04:08.000+01:00 -24.30413 -18.81716 -18.81446 -18.79511 -14.22738 -10.02953 -10.02663 -10.01922 -10.00779 -9.97627 -9.96828 -9.96729 -9.96638 -9.96207 -9.96034 -9.96012 -9.95986 -9.95903 -1.13422 -1.12578 -0.98696 -0.97022 -0.86725 -0.84020 -0.80075 -0.78123 -0.74736 -0.72966 -0.72034 -0.66400 -0.64966 -0.60450 -0.59008 -0.56904 -0.54511 -0.51053 -0.49994 -0.49754 -0.48020 -0.47783 -0.46080 -0.44644 -0.44451 -0.44127 -0.43185 -0.42977 -0.41552 -0.41440 -0.40539 -0.38229 -0.37814 -0.36881 -0.36083 -0.35533 -0.34189 -0.31870 -0.30179 -0.29457 -0.27950 -0.27741 -0.26680 -0.26372 -0.25127 -0.24233 -0.24016 -0.16043 -0.14601 -0.10464 -0.08335 -0.07959 -0.04667 -0.02807 0.01807 0.03167 0.03806 0.04032 0.05000 0.06624 0.07821 0.08457 0.09628 0.10398 0.10829 0.11502 0.12730 0.13834 0.14466 0.15264 0.17571 0.17963 0.19702 0.20050 0.21902 0.22125 0.23454 0.24487 0.24926 0.25189 0.26055 0.26343 0.26955 0.27974 0.28728 0.29858 0.30885 0.31099 0.31870 0.32001 0.33486 0.33991 0.34036 0.34636 0.34907 0.35193 0.35894 0.36315 0.37213 0.37461 0.38965 0.39448 0.41315 0.41971 0.42104 0.43459 0.43604 0.43931 0.44855 0.46875 0.48393 0.49544 0.50596 0.50847 0.51099 0.52253 0.53677 0.54308 0.56339 0.57206 0.59029 0.59644 0.61000 0.62740 0.66428 0.67423 0.68912 0.69882 0.73088 0.73992 0.75331 0.77584 0.78014 0.79989 0.81353 0.83244 0.84792 0.86819 0.87403 0.89016 0.90104 0.92344 0.94344 0.95766 0.98782 0.99408 1.00901 1.04301 1.04946 1.09422 1.11187 1.13415 1.14367 1.17790 1.18921 1.25313 1.31953 1.32351 1.35753 1.39441 1.54303 1.67796 1.70152 1.90653 7.95370 22.18387 22.37513 22.44209 22.51576 22.55295 22.56180 22.58540 22.63023 22.66162 22.68047 22.69189 22.74010 22.76900 31.32197 41.43737 41.51767 41.52715 52.96206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br F O O O N C C C C C C C C C C C C C H H H H H 0.118297 -0.185994 -0.130194 -0.170970 -0.186917 0.000102 0.298298 0.294432 0.246111 0.226444 -0.281539 -0.335024 -0.548718 -0.348460 -0.554045 0.566266 -0.431042 -0.364742 0.353451 0.272828 0.326686 0.257010 0.310247 0.267473 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 16 17 18 19 Br F O O O N C C C C C C C C C C C C C 0.118297 -0.185994 -0.130194 -0.170970 -0.186917 0.000102 0.298298 0.294432 0.246111 0.226444 -0.281539 -0.062196 -0.222033 -0.091450 -0.243798 0.566266 -0.431042 -0.097269 0.353451 0.00000 -1.29204975e+00 -2.13633496e+00 -3.47994525e-02 3.32565077e+02 5.57637269e+00 2.02711961e+02 2.43273251e+00 -3.79679875e+00 6.59233283e+01 -5.6229 -5.1658 -2.0215 -0.0009 -0.0008 -0.0008 43.4589 49.3522 56.1968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4533 49.3504 56.1950 101.2705 125.2044 153.4066 159.8058 187.1533 219.3362 225.2038 257.0384 262.8342 320.0254 366.0777 381.1403 418.7509 447.1030 453.7891 498.3278 527.9647 544.3496 579.5393 602.6777 620.7706 649.2527 666.2458 717.9474 724.7908 736.9254 764.8125 771.8260 818.5130 837.9736 889.6694 896.0006 910.1882 954.1433 958.5616 972.5616 1017.0683 1071.7201 1094.8681 1131.4289 1144.5655 1191.8746 1204.5978 1234.6528 1237.3558 1266.4419 1350.7482 1361.6735 1387.6442 1392.9182 1434.2174 1450.8850 1479.5330 1579.2514 1597.4113 1603.9090 1617.8762 1641.9990 3150.2283 3163.5890 3174.0591 3175.7661 3181.5159 13.6441 15.8160 8.6443 11.7123 8.7093 6.2636 18.9593 5.6957 12.1104 20.3378 9.4056 12.6115 9.6771 7.1135 6.9254 3.3128 3.2731 10.6570 7.4835 5.9829 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