Gaussian 09 GINC-KIMIK2075 CBGUSER 000066498 EM64L-G09RevD.01 30-May-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 379.9892999999998 0 1 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23118.inp" -scrdir="/scratch/" chk=000066498.chk nprocshared=4 mem=3GB #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 000066498 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 13 20 10 5 7 9 6 11 8 15 10 12 10 16 13 14 17 21 18 22 17 18 24 19 23 20 25 26 27 20 28 1.9096 1.8889 1.2249 1.4199 1.408 1.4209 1.4857 1.4085 1.4089 1.4088 1.4793 1.4009 1.4808 1.404 1.398 1.4037 1.3944 1.0859 1.3894 1.0867 1.388 1.3921 1.0859 1.3994 1.0863 1.3902 1.0876 1.0876 1.0862 1.3883 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 7 4 4 6 5 5 8 4 4 10 6 6 10 4 4 13 3 3 7 5 5 17 7 7 18 1 1 9 9 9 18 6 6 19 8 8 20 11 11 13 12 12 14 15 15 20 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 9 6 11 11 8 15 15 10 12 12 10 16 16 13 14 14 7 8 8 17 21 21 18 22 22 9 17 17 18 24 24 19 23 23 20 25 25 13 26 26 14 27 27 20 28 28 16 19 19 122.0113 120.2276 117.7611 119.4729 117.8744 122.6527 120.13 123.2479 116.6222 119.587 121.5355 118.8775 119.8725 121.722 118.4055 119.7968 120.1363 120.0669 120.4416 120.6321 118.9263 121.6444 121.6994 116.6562 119.8801 121.4251 118.6948 124.4034 115.286 120.3105 120.7721 122.7823 116.4456 121.8008 121.6473 116.5519 120.0431 120.4592 119.4976 120.1463 118.4781 121.3756 119.9149 120.0398 120.0453 120.2313 118.8643 120.9044 120.2535 120.1658 119.5806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 9 9 5 5 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 15 15 5 5 8 8 4 4 12 12 4 4 10 10 6 6 16 16 6 6 10 10 4 4 14 14 4 4 13 13 5 5 21 21 7 7 22 22 1 1 9 9 9 9 24 24 6 6 23 23 8 8 25 25 15 15 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 6 11 10 12 10 12 13 14 13 14 8 15 8 15 17 21 17 21 10 16 10 16 19 23 19 23 3 8 3 8 18 22 18 22 3 7 3 7 20 25 20 25 1 17 1 17 18 24 18 24 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 20 28 20 28 2 19 2 19 2 16 2 16 0.0236 -179.994 -179.9864 -0.0041 -0.0102 -179.9999 179.9996 0.0099 0.0094 179.9998 179.9998 -0.0098 -0.0277 179.9719 179.9908 -0.0096 0.004 -179.9987 179.9858 -0.017 0.0183 179.9946 -179.9813 -0.0051 -179.9945 -0.0077 0.0051 179.9919 -179.9355 0.0004 0.0545 179.9904 -0.0003 179.9952 -179.9901 0.0054 179.9309 -0.0049 -0.0461 -179.9819 0.005 -179.9841 179.9816 -0.0075 179.937 -0.0146 -0.0534 179.995 0.0003 -179.9976 179.9907 -0.0072 -0.0093 -179.9874 179.9934 0.0152 -0.0096 -179.998 179.9948 0.0064 -179.9413 0.0362 0.0145 179.992 0.0096 179.998 -179.9924 -0.004 -0.005 179.9837 -179.9925 -0.0038 -179.9252 -0.0048 0.064 179.9845 179.9253 0.0048 -0.0632 -179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 9045 NPrTT= 46167 LenC2= 8375 LenP2D= 28162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 8.94D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01031 0.01216 0.01482 0.01623 0.01650 0.01714 0.01799 0.01869 0.01954 0.02019 0.02031 0.02040 0.02064 0.02067 0.02113 0.02126 0.02151 0.02167 0.02167 0.02173 0.02177 0.02193 0.02210 0.02211 0.02231 0.12785 0.16000 0.16000 0.16000 0.16000 0.16016 0.16107 0.16150 0.17797 0.18646 0.22168 0.22393 0.22467 0.22804 0.23591 0.24347 0.24619 0.24843 0.24984 0.25000 0.25000 0.25070 0.25330 0.26959 0.31873 0.33870 0.34854 0.35092 0.35104 0.35137 0.35211 0.35266 0.35268 0.35304 0.36077 0.36289 0.39401 0.40637 0.40910 0.41682 0.43063 0.43606 0.44585 0.45209 0.45302 0.45470 0.45971 0.46291 0.46560 0.46986 0.47220 0.48823 0.85362 RFO step: Lambda=-3.82956206D-06. 1 2 0.00100444 0.00000086 0.00000054 0.00000028 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 R27 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.70982 3.70267 2.40932 2.72737 2.72007 2.74732 2.79350 2.65888 2.70297 2.69047 2.81914 2.65661 2.82008 2.68079 2.71601 2.70526 2.68326 2.06624 2.67961 2.06897 2.63489 2.64355 2.06769 2.65720 2.06660 2.64435 2.06705 2.06540 2.06827 2.67421 2.06681 2.11198 2.10556 2.06565 2.08728 2.06482 2.13109 2.09616 2.13698 2.05004 2.11126 2.10662 2.06530 2.12004 2.11391 2.04924 2.05463 2.07961 2.14895 2.12297 2.12057 2.03965 2.12955 2.10578 2.04785 2.10562 2.05717 2.12040 2.10891 2.05275 2.12152 2.11378 2.07087 2.09854 2.12529 2.10434 2.05356 2.08616 2.05888 2.13814 2.09030 2.09191 2.10098 2.09509 2.09436 2.09373 2.08146 2.09991 2.10182 2.09143 2.08223 2.10952 -0.00002 -3.14159 3.14152 -0.00005 -0.00020 3.14149 3.14145 -0.00004 0.00006 -3.14151 -3.14158 0.00002 0.00003 -3.14151 -3.14158 0.00006 0.00001 3.14157 -3.14157 0.00000 0.00017 -3.14152 -3.14148 0.00002 3.14152 -0.00007 -0.00002 3.14158 3.14108 0.00038 -0.00061 -3.14131 0.00003 3.14158 -3.14146 0.00008 -3.14106 -0.00037 0.00062 3.14132 0.00000 -3.14156 3.14150 -0.00006 3.14154 -0.00003 -0.00007 3.14155 0.00001 3.14159 -3.14157 0.00002 0.00003 -3.14159 -3.14154 0.00003 0.00000 3.14159 -3.14154 0.00005 -3.14158 0.00003 -0.00002 -3.14159 -0.00002 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14158 -0.00002 -0.00005 3.14153 -3.14158 0.00002 0.00002 -3.14157 0.00010 0.00002 0.00015 -0.00003 -0.00008 -0.00004 0.00063 0.00031 -0.00018 0.00035 -0.00022 0.00008 -0.00034 0.00028 -0.00041 -0.00035 0.00010 -0.00017 -0.00024 -0.00008 -0.00001 0.00016 0.00000 -0.00020 -0.00014 -0.00031 -0.00008 -0.00006 -0.00007 0.00011 -0.00006 -0.00006 0.00008 -0.00002 -0.00006 -0.00023 0.00029 -0.00004 0.00015 -0.00011 -0.00002 -0.00006 0.00008 -0.00012 0.00006 0.00005 0.00016 0.00013 -0.00029 -0.00012 -0.00019 0.00031 0.00002 0.00011 -0.00012 -0.00001 0.00008 -0.00007 0.00022 -0.00017 -0.00005 -0.00011 0.00020 -0.00009 0.00000 0.00006 -0.00005 -0.00002 -0.00005 0.00007 0.00002 -0.00007 0.00005 0.00007 -0.00004 -0.00003 0.00004 0.00001 -0.00006 0.00011 -0.00014 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00009 -0.00012 0.00000 -0.00001 0.00004 0.00010 0.00007 0.00005 0.00002 0.00011 -0.00001 0.00011 -0.00008 -0.00004 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00009 0.00006 0.00002 0.00005 -0.00002 0.00012 0.00002 0.00002 0.00001 0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00006 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00012 0.00001 -0.00014 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00003 -0.00002 0.00010 -0.00009 0.00010 0.00001 -0.00011 -0.00003 0.00017 -0.00014 0.00001 0.00008 -0.00009 0.00008 0.00011 -0.00018 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00004 0.00006 -0.00010 0.00004 0.00002 0.00010 -0.00012 0.00000 0.00000 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0.00045 -0.00055 0.00022 0.00033 0.00019 0.00046 -0.00064 -0.00045 -0.00076 0.00122 0.00014 0.00057 -0.00070 0.00001 0.00017 -0.00018 0.00071 -0.00067 -0.00005 -0.00044 0.00067 -0.00023 -0.00003 0.00009 -0.00006 -0.00033 -0.00061 0.00094 0.00002 -0.00029 0.00027 0.00028 -0.00029 0.00001 0.00000 0.00038 -0.00038 0.00042 -0.00077 0.00035 0.00024 -0.00001 0.00040 0.00015 0.00064 0.00028 0.00048 0.00012 -0.00019 -0.00022 -0.00003 -0.00006 -0.00023 -0.00049 0.00003 -0.00023 -0.00001 0.00007 -0.00026 -0.00019 -0.00066 -0.00030 -0.00041 -0.00005 0.00028 0.00022 0.00003 -0.00003 0.00193 -0.00146 0.00228 -0.00111 -0.00010 0.00005 -0.00045 -0.00030 -0.00192 0.00147 -0.00226 0.00113 0.00004 -0.00008 0.00038 0.00026 0.00007 0.00009 0.00011 0.00012 -0.00002 0.00002 -0.00005 -0.00001 -0.00009 0.00001 -0.00017 -0.00006 0.00002 0.00005 -0.00014 -0.00010 0.00006 -0.00004 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00006 0.00004 -0.00003 0.00000 0.00010 0.00013 0.00001 -0.00002 0.00003 0.00001 0.00089 0.00041 0.00038 0.00001 -0.00013 -0.00015 0.00163 0.00058 -0.00042 0.00074 -0.00078 0.00021 -0.00114 0.00075 -0.00077 -0.00073 0.00027 -0.00043 -0.00054 -0.00021 -0.00014 0.00025 -0.00004 -0.00050 -0.00034 -0.00081 -0.00024 -0.00019 -0.00020 0.00025 -0.00021 -0.00025 0.00033 -0.00008 -0.00013 -0.00070 0.00083 -0.00005 0.00031 -0.00026 -0.00019 -0.00022 0.00041 -0.00053 0.00024 0.00029 0.00031 0.00047 -0.00078 -0.00042 -0.00073 0.00115 0.00017 0.00056 -0.00073 -0.00001 0.00027 -0.00027 0.00081 -0.00065 -0.00016 -0.00047 0.00085 -0.00037 -0.00002 0.00017 -0.00015 -0.00026 -0.00050 0.00076 0.00006 -0.00033 0.00028 0.00030 -0.00027 -0.00004 0.00006 0.00028 -0.00034 0.00044 -0.00067 0.00023 0.00024 -0.00001 0.00040 0.00016 0.00065 0.00028 0.00049 0.00012 -0.00019 -0.00022 -0.00003 -0.00006 -0.00023 -0.00050 0.00002 -0.00024 -0.00001 0.00006 -0.00027 -0.00019 -0.00066 -0.00030 -0.00041 -0.00005 0.00028 0.00023 0.00003 -0.00003 0.00195 -0.00147 0.00231 -0.00112 -0.00010 0.00005 -0.00046 -0.00030 -0.00193 0.00148 -0.00228 0.00114 0.00004 -0.00009 0.00039 0.00026 0.00007 0.00009 0.00010 0.00012 -0.00002 0.00002 -0.00005 -0.00001 -0.00009 0.00001 -0.00017 -0.00006 0.00002 0.00005 -0.00014 -0.00011 0.00006 -0.00004 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00006 0.00004 -0.00003 0.00000 0.00010 0.00013 0.00001 -0.00002 0.00003 0.00000 3.71071 3.70308 2.40970 2.72739 2.71995 2.74717 2.79513 2.65947 2.70255 2.69121 2.81835 2.65681 2.81894 2.68154 2.71524 2.70453 2.68353 2.06581 2.67908 2.06876 2.63475 2.64380 2.06765 2.65670 2.06626 2.64354 2.06681 2.06521 2.06807 2.67447 2.06659 2.11173 2.10589 2.06557 2.08714 2.06411 2.13193 2.09611 2.13729 2.04978 2.11107 2.10641 2.06571 2.11951 2.11415 2.04953 2.05494 2.08008 2.14817 2.12255 2.11984 2.04080 2.12972 2.10634 2.04712 2.10561 2.05744 2.12013 2.10973 2.05210 2.12136 2.11331 2.07172 2.09816 2.12527 2.10451 2.05341 2.08591 2.05839 2.13889 2.09035 2.09157 2.10126 2.09540 2.09409 2.09370 2.08152 2.10019 2.10148 2.09187 2.08156 2.10975 0.00022 3.14159 -3.14126 0.00010 0.00045 -3.14141 -3.14125 0.00008 -0.00013 3.14145 3.14157 -0.00003 -0.00020 3.14118 -3.14156 -0.00017 -0.00001 -3.14155 3.14135 -0.00019 -0.00049 3.14136 3.14130 -0.00003 -3.14138 0.00015 0.00001 3.14154 -3.14016 -0.00109 0.00169 3.14076 -0.00007 -3.14156 3.14126 -0.00022 3.14019 0.00111 -0.00166 -3.14073 0.00004 3.14154 -3.14130 0.00020 -3.14157 0.00006 0.00003 -3.14152 -0.00001 -3.14158 3.14157 0.00000 -0.00006 -3.14158 3.14148 -0.00004 0.00002 -3.14154 3.14150 -0.00006 -3.14152 -0.00001 0.00004 3.14155 0.00002 3.14158 3.14158 -0.00004 0.00001 3.14157 -3.14153 0.00004 3.14155 -0.00002 0.00005 -3.14152 -3.14157 0.00000 0.00005 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000635 0.000119 0.004668 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.409813e-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 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 13 20 10 5 7 9 6 11 8 15 10 12 10 16 13 14 17 21 18 22 17 18 24 19 23 20 25 26 27 20 28 1.9632 1.9594 1.275 1.4433 1.4394 1.4538 1.4783 1.407 1.4304 1.4237 1.4918 1.4058 1.4923 1.4186 1.4373 1.4316 1.4199 1.0934 1.418 1.0949 1.3943 1.3989 1.0942 1.4061 1.0936 1.3993 1.0938 1.093 1.0945 1.4151 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 7 4 4 6 5 5 8 4 4 10 6 6 10 4 4 13 3 3 7 5 5 17 7 7 18 1 1 9 9 9 18 6 6 19 8 8 20 11 11 13 12 12 14 15 15 20 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 9 6 11 11 8 15 15 10 12 12 10 16 16 13 14 14 7 8 8 17 21 21 18 22 22 9 17 17 18 24 24 19 23 23 20 25 25 13 26 26 14 27 27 20 28 28 16 19 19 121.0078 120.6395 118.3527 119.5921 118.3052 122.1027 120.1012 122.44 117.4587 120.9664 120.7006 118.333 121.4694 121.1178 117.4128 117.7214 119.153 123.1256 121.6372 121.4996 116.8632 122.0144 120.6523 117.3333 120.6429 117.8673 121.4898 120.8317 117.6141 121.5542 121.1107 118.6521 120.2373 121.7699 120.57 117.6601 119.5283 117.9654 122.5063 119.7653 119.8575 120.3772 120.0401 119.9978 119.9621 119.2586 120.3158 120.4256 119.8303 119.3031 120.8666 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 9 9 5 5 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 15 15 5 5 8 8 4 4 12 12 4 4 10 10 6 6 16 16 6 6 10 10 4 4 14 14 4 4 13 13 5 5 21 21 7 7 22 22 1 1 9 9 9 9 24 24 6 6 23 23 8 8 25 25 15 15 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 6 11 10 12 10 12 13 14 13 14 8 15 8 15 17 21 17 21 10 16 10 16 19 23 19 23 3 8 3 8 18 22 18 22 3 7 3 7 20 25 20 25 1 17 1 17 18 24 18 24 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 20 28 20 28 2 19 2 19 2 16 2 -0.001 180.0003 -180.0042 -0.0029 -0.0114 -180.0057 -180.0082 -0.0026 0.0036 180.0045 180.0005 0.0014 0.0018 180.005 -179.9995 0.0037 0.0003 -180.001 180.0016 0.0002 0.0097 180.0042 180.0067 0.0012 -180.004 -0.0041 -0.001 179.999 -180.0296 0.0219 -0.0351 180.0163 0.0019 -180.0009 180.0074 0.0046 180.0303 -0.0211 0.0356 -180.0158 -0.0002 180.0021 -180.0056 -0.0033 -180.0031 -0.0017 -0.0041 -180.0026 0.0004 -180.0001 180.0014 0.0009 0.0016 -179.9997 180.0029 0.0016 0.0 -180.0002 180.0029 0.0027 -179.9995 0.0018 -0.0009 180.0004 -0.0012 179.999 179.9993 -0.0005 -0.0002 179.9997 -180.0001 -0.0002 179.9993 -0.001 -0.0031 -180.0034 -179.9991 0.0012 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 379.9892999999998 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.950849 0.000000 7.705593 5.404235 0.000000 4.244920 7.002101 3.607344 0.000000 4.735863 6.215000 4.117084 1.419949 0.000000 6.221401 4.729672 3.613375 2.509866 1.485689 0.000000 5.355223 6.669493 2.350483 1.407991 2.473514 2.898991 0.000000 7.048284 4.168439 2.354108 2.891595 2.508726 1.408906 2.549542 0.000000 2.935554 8.410212 4.771167 1.420858 2.463028 3.817227 2.421763 4.312429 0.000000 6.703450 5.323694 1.224929 2.495469 2.892234 2.501247 1.479257 1.480843 3.783036 0.000000 4.126973 7.094919 5.524379 2.422856 1.408493 2.539529 3.732051 3.807974 2.793834 4.299821 0.000000 5.499702 7.803012 2.781642 2.451135 3.757931 4.299527 1.400856 3.822691 2.803208 2.480345 4.873185 0.000000 1.909565 9.044091 6.018261 2.438714 2.830440 4.315971 3.705084 5.156800 1.397986 4.933827 2.411418 4.201115 0.000000 3.200584 9.325102 4.982169 2.447831 3.745117 4.957516 2.781603 5.157130 1.403699 4.260660 4.197523 2.407859 2.427150 0.000000 7.079418 4.163193 4.751094 3.817223 2.546947 1.408774 4.307293 2.397600 5.008170 3.766343 3.018022 5.707451 5.234412 6.247680 0.000000 8.437818 2.854218 2.778750 4.295019 3.809863 2.456880 3.821364 1.403967 5.715702 2.478319 4.994756 4.958213 6.538600 6.519648 2.779153 0.000000 2.799504 8.465453 6.330426 2.804767 2.447257 3.820617 4.211682 4.955882 2.416507 5.140155 1.394413 5.054540 1.388002 3.697680 4.412241 6.238516 0.000000 4.585086 9.060360 4.170191 2.829478 4.249380 5.152637 2.415014 4.964477 2.430610 3.759263 5.056419 1.389441 3.704126 1.392108 6.540730 6.206208 4.847019 0.000000 8.459603 2.851486 4.976799 4.962986 3.831407 2.453698 5.161852 2.778425 6.254239 4.258790 4.417153 6.522101 6.595915 7.409969 1.399377 2.401147 5.811169 7.525393 0.000000 9.061984 1.888910 4.168301 5.156802 4.326123 2.840764 4.969572 2.420330 6.552163 3.760919 5.239167 6.210545 7.155508 7.527759 2.417034 1.390171 6.596335 7.384194 1.388323 0.000000 4.911090 6.893262 6.193706 3.425500 2.184163 2.799868 4.645686 4.196626 3.878347 4.980605 1.085945 5.868225 3.370743 5.281806 2.732340 5.178380 2.117159 6.128493 4.077076 5.129725 0.000000 6.540912 7.851625 2.500211 3.440382 4.645536 4.939430 2.174987 4.179002 3.889696 2.706947 5.853241 1.086656 5.287502 3.384271 6.319046 5.089134 6.120926 2.135709 6.954793 6.433115 6.806368 0.000000 6.856954 4.971039 5.736041 4.216105 2.811284 2.184135 4.981022 3.403438 5.197440 4.675555 2.737038 6.369936 5.129060 6.537323 1.086256 3.863798 4.076024 7.035500 2.120657 3.375043 2.087103 7.091386 0.000000 2.752104 10.392273 6.033221 3.450227 4.648864 5.948434 3.866181 6.227287 2.190912 5.344723 4.869342 3.366799 2.708379 1.085876 7.187951 7.597791 4.091265 2.112705 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4.715847 3.460399 6.264025 3.918294 7.229129 5.409565 5.045434 7.642931 7.387201 8.456312 2.173924 3.437620 6.446619 8.636345 1.093706 2.183209 4.458454 8.043990 2.465993 9.393341 4.361610 6.924338 9.683500 0.000000 0.6077704 0.0831682 0.0731573 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 9045 NPrTT= 46167 LenC2= 8362 LenP2D= 28015. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 9.62D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -753.388100519947 -752.907564605253 0.480535914694 -753.348871200848 -0.441306595595 -753.603085000086 -0.254213799238 -753.615264725443 -0.012179725357 -753.643298553592 -0.028033828149 -753.644220237231 -0.000921683639 -753.644436606010 -0.000216368779 -753.644466225801 -0.000029619792 -753.644468701668 -0.000002475866 -753.644468902819 -0.000000201152 -753.644469039694 -0.000000136875 -753.644469075271 -0.000000035577 -753.644469081069 -0.000000005798 -753.644469081829 -0.000000000760 -753.644469081900 -0.000000000071 -753.644469081901 -0.000000000001 -753.644469081891 0.000000000010 -753.644469082 18 7.333396548240e+02 -4.378863295005e+03 1.573454272530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339670. IVT= 163794 IEndB= 163794 NGot= 402653184 MDV= 117565135 LenX= 117565135 LenY= 117517170 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.98438445e-01 1.14374433e+00 3.21857375e-04 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 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019668167 -0.000946996 0.000003701 0.025373690 -0.003766318 0.000005179 0.028387280 -0.067429614 -0.000004539 0.000884488 0.003872035 0.000041913 0.015532191 0.012626056 -0.000032681 -0.012128363 0.009444384 0.000027718 0.010199341 -0.010376818 0.000030361 -0.006430944 -0.004718889 0.000036548 -0.017809595 -0.006453064 -0.000012786 -0.016687381 0.040015998 -0.000068679 0.017980834 -0.005427306 0.000029705 0.012828538 -0.003985484 -0.000004349 0.004593291 0.029320237 -0.000019987 -0.009347608 -0.023906896 -0.000011696 0.000990922 0.008407416 0.000001584 0.005438214 -0.007767152 0.000019038 -0.008361210 0.008077377 -0.000013185 -0.015561947 0.000808881 0.000012602 -0.004194713 0.020025514 0.000009876 -0.010332434 -0.006796696 -0.000053265 0.005600260 0.002687614 0.000000921 0.008449971 -0.001864897 0.000002846 -0.003894954 0.004474325 0.000002218 -0.004634651 0.007920167 -0.000000237 -0.003545808 -0.005843160 -0.000001493 -0.003622154 0.002566720 0.000003009 -0.003846673 -0.004226260 -0.000004151 0.003807584 0.003262824 -0.000000170 0.067429614 0.012491003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.660631363285 -753.660658329613 -0.000026966328 -753.660629703303 0.000028626310 -753.660679080946 -0.000049377643 -753.660680797424 -0.000001716478 -753.660680927957 -0.000000130533 -753.660680978493 -0.000000050536 -753.660680980404 -0.000000001911 -753.660680980676 -0.000000000272 -753.660680980716 -0.000000000040 -753.660680980718 -0.000000000002 -753.660680981 11 7.322193993355e+02 -4.344149685295e+03 1.556696533318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339670. IVT= 163794 IEndB= 163794 NGot= 402653184 MDV= 117565135 LenX= 117565135 LenY= 117517170 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V -18.757161 -9.996591 -9.986417 -9.977479 -9.955261 -9.951516 -9.951163 -9.949846 -9.941777 -9.941295 -9.940931 -9.939816 -9.938628 -9.938276 -9.937043 -9.933683 -9.932928 -9.932311 -0.951413 -0.840241 -0.819230 -0.790974 -0.780650 -0.758221 -0.733728 -0.715936 -0.705606 -0.698548 -0.668412 -0.620599 -0.599859 -0.585497 -0.577347 -0.553212 -0.509178 -0.502127 -0.481524 -0.473141 -0.448052 -0.442931 -0.434412 -0.423204 -0.407174 -0.402984 -0.400615 -0.398347 -0.383632 -0.373988 -0.371209 -0.361526 -0.353360 -0.352611 -0.340962 -0.324122 -0.322575 -0.317066 -0.316946 -0.283273 -0.272527 -0.262622 -0.262575 -0.257289 -0.251159 -0.240706 -0.214778 -0.211797 -0.135099 -0.089841 -0.072171 -0.064896 -0.064401 -0.054052 -0.035322 -0.001187 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1.148926 1.171233 1.183538 1.200947 1.221870 1.241549 1.262509 1.295779 1.329997 1.388744 1.438459 1.472347 1.684293 7.670388 8.101213 22.212923 22.413689 22.470733 22.504199 22.547557 22.578170 22.593554 22.605757 22.619030 22.663015 22.691001 22.704157 22.709459 22.733019 22.751413 22.770346 22.793046 41.549738 29.117055 15.954058 15.955825 15.956654 15.953176 15.952366 15.953251 15.952729 15.953819 15.953656 15.954346 15.951770 15.951557 15.953821 15.953790 15.954783 15.953648 15.952674 2.585645 1.455370 1.394127 1.218652 1.278763 0.968077 1.312575 1.540487 1.652231 1.583388 1.597643 1.618068 1.481184 1.512192 1.551716 1.494284 1.381851 1.291514 1.329054 1.465413 1.273127 1.291948 1.395128 1.348571 1.439942 0.956426 1.403667 1.262192 1.363836 1.971736 1.000858 1.349158 1.161388 1.435654 1.364756 1.021001 1.535156 1.648175 1.087379 0.894787 0.792695 0.761054 1.007008 1.203092 1.295608 1.123043 2.357133 1.323968 1.586947 1.450529 1.475437 1.496479 1.467613 1.454634 1.606927 1.612325 0.357890 1.459296 0.317736 0.327899 0.562750 0.315037 0.335995 1.260294 1.743206 1.255826 1.309878 1.240582 1.331399 1.205155 2.104475 1.410528 1.428523 1.302204 1.235565 1.110626 1.534306 1.338039 1.546422 1.482850 1.296018 1.622279 1.276374 1.252692 1.258910 1.655848 1.299028 1.720065 1.286524 1.675144 1.774884 1.323611 1.908700 1.754805 1.356712 1.740500 1.535102 1.387350 1.837923 1.420041 1.468920 1.920076 1.476255 1.751058 1.491960 2.002933 1.892263 1.628699 1.433147 1.788197 2.291050 2.090253 1.459919 2.130511 2.068392 1.434278 2.150130 1.434133 1.773114 2.003531 1.078686 1.265034 2.347754 1.385351 2.183650 1.467632 2.009667 2.058370 1.568811 2.559465 2.010179 2.296259 1.566485 2.434847 2.678429 3.165667 2.760363 3.084350 1.682521 2.744642 2.963517 2.168937 2.456714 2.351323 2.153043 2.131968 2.095380 2.137894 2.553913 2.408619 2.361756 2.300702 2.456801 2.577923 2.941584 3.011600 2.837529 2.846332 2.873861 2.880310 2.860235 2.934980 2.895415 2.956250 2.635778 2.770879 2.900296 2.804550 2.720735 3.073558 3.137617 3.100902 3.153539 2.881199 2.758530 2.826863 2.884451 2.893817 2.905755 5.183883 3.421725 3.526439 57.406498 57.403885 57.403498 57.411874 57.400245 57.403775 57.407391 57.408353 57.410304 57.401155 57.401895 57.397594 57.400046 57.393593 57.390452 57.385143 57.374861 105.843451 7.322193993355D+02 PT1413.300S 2017-05-30T19:52:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O C C C C C C C C C C C C C C C C C H H H H H H H H 0.049433 0.043248 -0.158616 0.057146 0.397616 0.347547 0.246542 0.145295 0.633447 -0.404665 -0.448113 -0.419103 -0.544839 -0.430796 -0.373787 -0.332401 -0.210763 -0.248699 -0.192012 -0.260787 0.242620 0.298474 0.236230 0.259651 0.307168 0.255866 0.249800 0.254498 0.00000 -9.95152 -9.95116 -9.94985 -9.94178 -9.94129 -9.94093 -9.93982 -9.93863 -9.93828 -9.93704 -9.93368 -9.93293 -9.93231 -0.95141 -0.84024 -0.81923 -0.79097 -0.78065 -0.75822 -0.73373 -0.71594 -0.70561 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-0.09293 -0.04668 0.04340 0.02176 0.12045 0.00324 -0.02052 -0.01731 0.04364 0.08711 -0.00547 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21470 0.78740 0.94369 1.36001 1.35363 0.18657 0.51439 0.54936 0.01010 0.02399 0.01845 1.21466 0.78684 0.93409 1.36814 1.35534 0.17774 0.52831 0.55310 0.00998 0.02716 0.01968 1.13253 0.85915 0.97508 0.87037 1.29780 1.09065 0.97539 0.38029 0.24384 0.35818 1.17432 0.81366 0.74611 0.52375 0.90622 0.92259 0.78035 -0.11864 -0.00653 0.21245 1.17430 0.81375 0.74971 0.45933 0.90904 0.92419 0.78299 -0.24094 -0.19452 0.21759 1.17434 0.81373 0.75049 0.47616 0.91153 0.92395 0.76967 -0.15575 -0.17965 0.21045 1.17432 0.81370 0.74990 0.48605 0.91122 0.92070 0.78476 -0.08019 -0.29100 0.23645 1.17433 0.81369 0.74979 0.50950 0.91552 0.91095 0.78544 -0.04634 -0.24086 0.23638 1.17432 0.81378 0.75217 0.44570 0.91255 0.91259 0.79001 -0.46230 -0.16128 0.20114 1.17454 0.81361 0.78160 0.39042 0.92485 0.87399 0.69520 0.43458 0.14273 0.18884 1.17436 0.81396 0.75157 0.57217 0.92263 0.94284 0.75182 0.15734 0.11927 0.24001 1.17440 0.81392 0.75765 0.58859 0.92897 0.96464 0.70886 0.10551 0.18326 0.20258 1.17452 0.81379 0.74045 0.77334 0.76198 0.94542 0.81191 -0.00067 0.21593 0.27729 1.17440 0.81394 0.75704 0.56601 0.95527 0.91856 0.73062 0.16205 0.11741 0.23001 1.17435 0.81398 0.75108 0.55206 0.91623 0.94142 0.76323 0.02856 0.17015 0.24286 1.17436 0.81388 0.75474 0.57468 0.91254 0.96602 0.74114 0.03262 0.17168 0.19238 1.17436 0.81402 0.75339 0.52908 0.91271 0.94288 0.76793 -0.01658 0.12764 0.22011 1.17439 0.81410 0.75434 0.54204 0.92753 0.93913 0.74740 0.03786 0.06876 0.23959 1.17440 0.81402 0.75631 0.53517 0.93140 0.92474 0.75414 0.02756 0.06675 0.21851 1.17451 0.81396 0.74434 0.70268 0.76887 0.94683 0.81320 -0.03376 0.03499 0.27154 0.51762 0.24541 0.50895 0.19128 0.51791 0.25159 0.51100 0.23101 0.50511 0.18369 0.51212 0.23387 0.51455 0.24007 0.51205 0.23276 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 25 26 27 28 Br Br O C C C C C C C C C C C C C C C C C H H H H H H H H 0.037717 0.024970 -0.183292 0.045737 0.404564 0.305084 0.294071 0.191601 0.621317 -0.420360 -0.445967 -0.428386 -0.513964 -0.425318 -0.353915 -0.334042 -0.225544 -0.245141 -0.202992 -0.237164 0.236968 0.299771 0.230505 0.257987 0.311208 0.254015 0.245384 0.255186 0.00000 -9.83110554e-01 1.22440558e+00 -1.15474646e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4988 3.1121 -0.0003 3.9912 -135.3007 -123.6874 -137.9328 12.9186 -0.0010 0.0016 -2.9937 8.6196 -5.6258 12.9186 -0.0010 0.0016 -74.7223 -4.0032 -0.0042 -32.5118 -30.3281 0.0010 -5.9531 -22.0643 -0.0012 0.0040 -8892.7517 -2099.6801 -163.8768 303.6610 -0.0790 336.8652 -0.0133 -0.0836 -0.0256 -1768.6742 -1602.7756 -427.0365 -0.0038 -0.0285 60.9546 0 -753.660681 8.437E-9 2.081E-4 -2.2257642,6.40844,-4.1826758,9.6046825,-0.0007245,0.0011559 C01 [X(C17H8Br2O1)] -0.9831106 1.2244056 -0.0001155 @ -0.000078653 0.000119656 0.000000942 0.000032959 0.000064526 -0.000000257 0.000087279 -0.000130191 -0.000044492 -0.000111470 0.000030020 0.000009433 -0.000275309 -0.000162100 -0.000011427 0.000327318 -0.000558024 0.000008443 0.000247312 -0.000080242 -0.000046873 -0.000264471 -0.000178874 -0.000048681 0.000157067 0.000005469 0.000001003 -0.000261747 0.000762462 0.000130666 0.000019131 0.000258638 0.000002048 -0.000202180 -0.000091843 -0.000003789 0.000027805 -0.000624772 -0.000001823 -0.000107658 0.000709577 -0.000000525 0.000377806 0.000303705 0.000000816 0.000547197 0.000151193 -0.000002616 -0.000225624 0.000093495 0.000001035 0.000295785 -0.000179872 0.000003865 -0.000204395 0.000213693 -0.000000423 -0.000210925 -0.000413883 0.000002362 -0.000193134 -0.000079014 -0.000001219 -0.000098326 0.000042253 0.000000315 0.000097964 -0.000118447 0.000000961 -0.000012274 -0.000140075 -0.000000435 -0.000078997 0.000055333 0.000001279 0.000072249 -0.000031705 -0.000000373 0.000047140 0.000046940 -0.000000326 -0.000011848 -0.000067915 0.000000090 379.9892999999998 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000066498 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C17H8Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.9892999999998 0 1 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32471.inp" -scrdir="/scratch/" chk=000066498-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 000066498 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000825 0.000212 0.004001 0.001201 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.144005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.5730931470 218 502 218 66 66 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 28 28 28 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 0 0 0 0 379.9892999999998 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.105045 0.000000 7.869131 5.482934 0.000000 4.309194 7.094755 3.714584 0.000000 4.820138 6.284918 4.225755 1.443264 0.000000 6.298336 4.806826 3.709797 2.524956 1.478256 0.000000 5.451213 6.742489 2.417934 1.439401 2.509041 2.915232 0.000000 7.132471 4.248915 2.416771 2.908386 2.520324 1.430350 2.542537 0.000000 2.968477 8.535406 4.902148 1.453821 2.516999 3.863314 2.484561 4.362134 0.000000 6.819614 5.396577 1.274957 2.550915 2.950802 2.549818 1.491823 1.492322 3.865425 0.000000 4.229502 7.146566 5.632178 2.447142 1.407020 2.525008 3.774495 3.816420 2.851371 4.357307 0.000000 5.583923 7.884775 2.831859 2.472738 3.794168 4.320975 1.405816 3.824390 2.848437 2.488478 4.919792 0.000000 1.963155 9.142590 6.165041 2.474519 2.858090 4.336318 3.784178 5.197798 1.437251 5.025363 2.434353 4.285075 0.000000 3.262247 9.451490 5.087022 2.488108 3.813558 5.012686 2.834814 5.203117 1.431562 4.325863 4.282499 2.440014 2.522662 0.000000 7.155308 4.241277 4.856162 3.842516 2.543658 1.423735 4.338478 2.439461 5.059528 3.826954 2.989732 5.744016 5.244640 6.313899 0.000000 8.535269 2.919757 2.816875 4.326730 3.828221 2.481060 3.828675 1.418614 5.780332 2.487737 5.004947 4.974615 6.589901 6.580732 2.820411 0.000000 2.887151 8.547169 6.470835 2.844900 2.472678 3.835114 4.284032 4.992923 2.471280 5.227525 1.419920 5.129823 1.394323 3.794203 4.409650 6.280254 0.000000 4.654724 9.172783 4.249764 2.863489 4.306753 5.197613 2.453378 4.995901 2.464911 3.802974 5.126425 1.417990 3.795907 1.398906 6.599092 6.253088 4.936027 0.000000 8.543779 2.925042 5.072628 4.997010 3.835681 2.472311 5.196084 2.824587 6.315908 4.315969 4.395755 6.565145 6.617001 7.484125 1.406130 2.447980 5.815670 7.592230 0.000000 9.145676 1.959369 4.215930 5.178257 4.325550 2.847492 4.976952 2.434610 6.605868 3.778539 5.224494 6.228341 7.183264 7.585124 2.434111 1.399330 6.611527 7.430180 1.415131 0.000000 5.038157 6.906917 6.281859 3.450539 2.178055 2.767667 4.679231 4.187729 3.943969 5.022038 1.093406 5.909628 3.404958 5.375367 2.668737 5.162409 2.153476 6.201194 4.016305 5.083436 0.000000 6.646644 7.871216 2.459677 3.449643 4.655479 4.921596 2.148001 4.128846 3.943050 2.648188 5.879038 1.094853 5.379342 3.440416 6.314952 5.046286 6.190971 2.198016 6.950786 6.396255 6.818972 0.000000 6.901527 5.069366 5.841486 4.220878 2.789721 2.192425 5.001874 3.443039 5.220981 4.733040 2.680608 6.392942 5.101375 6.581549 1.093599 3.913471 4.035715 7.074776 2.144966 3.412117 1.992883 7.080908 0.000000 2.750025 10.514143 6.157586 3.474386 4.691449 5.985673 3.928984 6.270377 2.179153 5.419985 4.918830 3.434461 2.752420 1.094173 7.229305 7.658622 4.140519 2.166971 8.454943 8.629248 5.988765 4.351648 7.392470 0.000000 9.217738 3.062102 2.438580 4.921545 4.679433 3.454255 4.124768 2.159694 6.348430 2.643061 5.946173 5.041813 7.311619 6.957188 3.913689 1.093838 7.152102 6.414363 3.453806 2.190825 6.193334 4.873714 5.006988 8.050797 0.000000 2.965955 9.267139 7.544673 3.937783 3.453607 4.704721 5.376978 5.956694 3.461812 6.292094 2.180819 6.198205 2.163329 4.682818 5.042694 7.182611 1.092963 5.912254 6.432041 7.372511 2.466211 7.267885 4.459081 4.847947 8.104854 0.000000 5.218150 10.066334 4.897029 3.957961 5.401223 6.262713 3.441787 5.964018 3.454852 4.669775 6.195295 2.181845 4.683507 2.164290 7.672424 7.154076 5.911237 1.094482 8.627438 8.387466 7.276552 2.537128 8.167049 2.496527 7.203601 6.837993 0.000000 9.266015 3.026408 6.141417 5.971010 4.715848 3.460399 6.264025 3.918294 7.229129 5.409565 5.045435 7.642931 7.387201 8.456312 2.173925 3.437619 6.446620 8.636346 1.093707 2.183208 4.458455 8.043990 2.465994 9.393341 4.361609 6.924339 9.683500 0.000000 C17H8Br2O 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 0 0 0 0 379.9892999999998 AuxInfo=1/0/N:18,14,12,19,15,11,17,16,20,6,5,9,7,8,13,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28BrBrO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s4;s6;s4;s3s7s8;s5;s7;s1s9;s9;s6;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6077704 0.0831682 0.0731573 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= 9045 NPrTT= 46167 LenC2= 8362 LenP2D= 28015. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 9.62D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -753.425036250422 -752.758565015359 0.666471235063 -753.348355665320 -0.589790649961 -753.481440547520 -0.133084882200 -753.647917669939 -0.166477122419 -753.654961299770 -0.007043629832 -753.660003895504 -0.005042595734 -753.660569306363 -0.000565410859 -753.660637455278 -0.000068148915 -753.660642589556 -0.000005134278 -753.660643250989 -0.000000661434 -753.660643677880 -0.000000426890 -753.660643764772 -0.000000086893 -753.660643774117 -0.000000009344 -753.660643775795 -0.000000001678 -753.660643776006 -0.000000000211 -753.660643775987 0.000000000018 -753.660643775994 -0.000000000007 -753.660643776 18 7.322191939204e+02 -4.344149396243e+03 1.556696465400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340022. IVT= 164146 IEndB= 164146 NGot= 939524096 MDV= 654435695 LenX= 654435695 LenY= 654387730 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523594 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184571. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.15D-14 1.15D-09 XBig12= 1.65D+03 3.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.15D-14 1.15D-09 XBig12= 4.26D+02 3.34D+00. 84 vectors produced by pass 2 Test12= 1.15D-14 1.15D-09 XBig12= 2.75D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 1.15D-14 1.15D-09 XBig12= 3.97D-03 6.73D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.15D-09 XBig12= 1.07D-06 9.73D-05. 22 vectors produced by pass 5 Test12= 1.15D-14 1.15D-09 XBig12= 1.66D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 1.15D-09 XBig12= 2.09D-14 1.20D-08. 1 vectors produced by pass 7 Test12= 1.15D-14 1.15D-09 XBig12= 1.39D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.220 0.306 241.913 -0.005 0.003 74.654 862.760 60.282 599.196 -0.011 0.000 113.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2443.200S 2017-05-30T20:04:03.000+02:00 -18.75717 -9.99659 -9.98642 -9.97748 -9.95526 -9.95152 -9.95117 -9.94985 -9.94178 -9.94130 -9.94093 -9.93982 -9.93863 -9.93828 -9.93704 -9.93368 -9.93293 -9.93231 -0.95142 -0.84024 -0.81923 -0.79098 -0.78065 -0.75823 -0.73373 -0.71594 -0.70560 -0.69855 -0.66841 -0.62060 -0.59986 -0.58550 -0.57735 -0.55321 -0.50918 -0.50213 -0.48153 -0.47314 -0.44805 -0.44293 -0.43441 -0.42320 -0.40717 -0.40299 -0.40062 -0.39835 -0.38363 -0.37399 -0.37121 -0.36153 -0.35336 -0.35261 -0.34096 -0.32413 -0.32258 -0.31707 -0.31695 -0.28328 -0.27252 -0.26261 -0.26257 -0.25729 -0.25116 -0.24071 -0.21478 -0.21179 -0.13510 -0.08984 -0.07217 -0.06489 -0.06440 -0.05406 -0.03532 -0.00118 0.03007 0.03421 0.04234 0.04530 0.04718 0.05040 0.05472 0.07507 0.08189 0.09386 0.10722 0.12158 0.13316 0.13808 0.14570 0.14640 0.16069 0.16726 0.17162 0.17649 0.17939 0.19334 0.19667 0.20330 0.21754 0.23565 0.23864 0.23907 0.24356 0.25647 0.26269 0.27487 0.27875 0.27988 0.28863 0.29198 0.29511 0.30739 0.31765 0.31801 0.32196 0.32624 0.32856 0.33433 0.33873 0.33995 0.34203 0.35136 0.35507 0.35938 0.36758 0.36937 0.37917 0.38427 0.39282 0.39755 0.40058 0.40231 0.40646 0.40834 0.41366 0.42615 0.43199 0.44534 0.45028 0.45857 0.46976 0.47085 0.48092 0.48723 0.48796 0.50658 0.51864 0.51885 0.54177 0.54835 0.55424 0.56191 0.57102 0.58813 0.61186 0.62036 0.63363 0.63401 0.63882 0.66764 0.67625 0.68604 0.71994 0.73893 0.75663 0.79671 0.80286 0.82834 0.85788 0.87655 0.89626 0.91536 0.93107 0.93525 0.95538 0.97022 0.97925 0.98258 1.00388 1.00701 1.03917 1.05931 1.06050 1.10924 1.13196 1.14903 1.17124 1.18357 1.20099 1.22193 1.24159 1.26251 1.29580 1.33001 1.38875 1.43846 1.47233 1.68428 7.67045 8.10124 22.21292 22.41369 22.47074 22.50420 22.54756 22.57817 22.59355 22.60576 22.61903 22.66302 22.69100 22.70416 22.70946 22.73302 22.75141 22.77034 22.79304 41.54973 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 25 26 27 28 Br Br O C C C C C C C C C C C C C C C C C H H H H H H H H 0.037711 0.025026 -0.183316 0.045539 0.404564 0.304952 0.294080 0.191232 0.621121 -0.420262 -0.445780 -0.428198 -0.513880 -0.425238 -0.353773 -0.333873 -0.225446 -0.245147 -0.203012 -0.237252 0.236980 0.299735 0.230498 0.257979 0.311159 0.254010 0.245395 0.255194 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 20 Br Br O C C C C C C C C C C C C C C C C C 0.037711 0.025026 -0.183316 0.045539 0.404564 0.304952 0.294080 0.191232 0.621121 -0.420262 -0.208800 -0.128463 -0.513880 -0.167259 -0.123275 -0.022714 0.028564 0.000248 0.052183 -0.237252 0.00000 -1.09562090e+00 -1.12459685e+00 1.15735718e-04 4.32220282e+02 3.06224554e-01 2.41913464e+02 -5.30205603e-03 3.19699055e-03 7.46542544e+01 -3.9294 -3.6836 -0.0004 -0.0001 0.0004 8.4410 32.3076 52.1593 80.1675 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 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|A|A|A|A|A|A|A|A|A|A|A|A 32.2872 52.1567 80.1666 95.3155 145.8870 161.7518 171.4759 174.9153 188.9747 253.4847 268.7140 309.3943 347.8075 350.0833 390.4416 419.1040 449.4293 453.9107 466.8821 468.0428 535.2077 539.7668 556.7184 612.5137 619.0205 638.8611 656.0829 679.3897 713.4384 779.6743 787.0423 791.3864 813.0498 832.8406 845.2980 884.8735 916.3221 934.8550 954.8845 961.7294 970.2863 983.0901 1014.5064 1037.0735 1062.7047 1082.1941 1099.3946 1132.3710 1177.1839 1187.3907 1198.8546 1218.7221 1255.5476 1278.2799 1310.3404 1342.9326 1374.1723 1383.2440 1388.6504 1412.0053 1422.6874 1448.8603 1473.0122 1510.9650 1533.9514 1562.5114 1572.2307 1584.8823 1599.8739 1618.3812 3144.4706 3149.1728 3157.6838 3158.3547 3164.7786 3171.9695 3173.9900 3177.7382 11.8761 6.8995 6.1890 16.6478 6.0611 16.2366 16.8839 4.5316 5.1177 5.4123 13.4878 5.8527 4.7276 8.1317 7.9850 4.6404 3.7936 6.3653 8.0449 3.4345 6.9625 3.9777 7.9249 6.0688 4.9665 3.1416 7.4898 8.7331 3.4428 2.6058 5.4390 7.5364 1.7968 1.3505 1.7126 6.4721 1.9647 7.2894 1.5274 1.5733 1.3700 1.9743 1.4646 4.2607 3.0533 1.9711 2.9646 1.7597 1.4594 1.9663 1.5149 1.5864 1.4813 2.9308 2.0332 3.2625 3.4180 4.3016 7.5501 4.3859 5.1082 2.4333 2.9739 5.4595 8.2414 7.4801 7.1751 5.6646 7.5797 7.7019 1.0868 1.0886 1.0917 1.0872 1.0926 1.0992 1.0966 1.0957 0.0073 0.0111 0.0234 0.0891 0.0760 0.2503 0.2925 0.0817 0.1077 0.2049 0.5738 0.3301 0.3370 0.5872 0.7172 0.4802 0.4515 0.7727 1.0332 0.4433 1.1751 0.6828 1.4472 1.3415 1.1213 0.7555 1.8995 2.3750 1.0325 0.9333 1.9850 2.7809 0.6998 0.5519 0.7210 2.9858 0.9719 3.7534 0.8206 0.8574 0.7599 1.1242 0.8882 2.6999 2.0317 1.3601 2.1111 1.3295 1.1915 1.6334 1.2828 1.3882 1.3758 2.8215 2.0568 3.4667 3.8028 4.8493 8.5781 5.1520 6.0917 3.0095 3.8019 7.3437 11.4254 10.7598 10.4498 8.3832 11.4308 11.8853 6.3315 6.3609 6.4133 6.3900 6.4473 6.5158 6.5087 6.5187 0.0023 3.1593 0.0901 0.0207 0.1831 0.1942 0.4002 1.8721 3.1303 0.5207 9.0812 0.1099 0.8981 9.3119 13.5459 2.3772 11.1229 5.2057 7.7942 0.0020 5.0001 6.8464 1.5922 1.5677 0.0918 8.0426 4.7785 75.9689 1.9179 4.1151 1.0999 5.5034 22.1690 114.9428 1.7570 12.4877 0.0102 47.0385 7.3136 0.2239 0.3217 6.8172 3.4596 55.6087 0.1693 34.7931 23.3544 16.0596 1.5847 17.5155 14.9548 15.1786 22.1061 124.4979 19.7683 101.6313 39.0711 35.8610 7.3528 10.5917 16.6595 93.1937 20.3051 21.9502 192.3183 56.1968 55.0925 6.4002 14.6217 16.7338 3.3887 6.2753 0.3773 2.7417 4.6710 16.0332 3.9945 10.8733 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.15 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