Gaussian 09 GINC-KIMIK2022 CBGUSER 000235567 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.95599999999985 0 1 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25473.inp" -scrdir="/scratch/" chk=000235567.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235567 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 79 79 16 16 16 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 15.9949146 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 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 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 (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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 15 16 16 17 17 18 19 14 15 12 13 12 13 8 10 12 9 11 13 14 20 15 21 16 22 17 23 18 19 18 24 19 25 26 27 1.906 1.906 1.4085 1.4086 1.1977 1.1977 1.4028 1.405 1.4821 1.4028 1.405 1.482 1.3961 1.0957 1.3961 1.0957 1.3967 1.0946 1.3967 1.0946 1.3987 1.3987 1.3992 1.0909 1.3992 1.0909 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 10 9 9 11 6 6 14 7 7 15 6 6 16 7 7 17 3 3 4 3 3 5 1 1 8 2 2 9 10 10 18 11 11 19 14 14 16 15 15 17 3 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 13 10 12 12 11 13 13 14 20 20 15 21 21 16 22 22 17 23 23 4 6 6 5 7 7 8 18 18 9 19 19 18 24 24 19 25 25 16 26 26 17 27 27 124.7339 120.614 121.5554 117.8294 120.6135 121.5565 117.8289 118.6577 119.8863 121.456 118.6581 119.8863 121.4556 119.6999 119.7179 120.5821 119.7002 119.7176 120.5821 121.1765 109.0917 129.5945 121.1716 109.0907 129.6001 119.1861 119.3621 121.4518 119.1857 119.3626 121.4517 120.3059 119.9137 119.7804 120.3058 119.9141 119.7802 119.2706 120.6671 120.0623 119.2707 120.6674 120.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 1 1 8 8 2 2 9 9 10 10 24 24 11 11 25 25 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 13 13 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 6 5 7 14 20 14 20 16 22 16 22 3 4 3 4 15 21 15 21 17 23 17 23 3 5 3 5 1 18 1 18 2 19 2 19 18 24 18 24 19 25 19 25 16 26 16 26 17 27 17 27 14 26 14 26 15 27 15 27 -25.9507 157.9215 -25.9896 157.8842 -0.1369 179.8844 -179.7342 0.287 0.0953 -179.7761 179.7073 -0.1641 -9.2135 175.0866 171.1783 -4.5216 -0.1372 179.8837 -179.7354 0.2855 0.0949 -179.7767 179.7078 -0.1639 -9.1966 175.1058 171.1944 -4.5032 -179.908 0.0954 0.0704 -179.9262 -179.9073 0.0961 0.0714 -179.9252 -0.0094 -179.9597 179.8609 -0.0894 -0.0086 -179.9588 179.8619 -0.0883 179.9917 -0.0466 -0.0117 179.95 179.9914 -0.0467 -0.012 179.9499 -0.0321 -179.9941 179.9183 -0.0437 -0.0326 -179.9947 179.9178 -0.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8256 NPrTT= 42009 LenC2= 7365 LenP2D= 24041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 8.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.01003 0.01175 0.01577 0.01727 0.01735 0.02043 0.02054 0.02077 0.02088 0.02093 0.02094 0.02102 0.02104 0.02108 0.02109 0.02114 0.02116 0.02119 0.02122 0.02125 0.02126 0.05221 0.06104 0.15580 0.15695 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.17325 0.17961 0.18164 0.21833 0.22000 0.22375 0.23487 0.23504 0.23622 0.24731 0.24976 0.25000 0.25000 0.25005 0.25027 0.25131 0.27714 0.33703 0.34162 0.34280 0.34289 0.34336 0.34421 0.34497 0.34700 0.34707 0.34740 0.41416 0.41523 0.41868 0.42186 0.44076 0.44261 0.45174 0.45453 0.45656 0.45734 0.45901 0.46230 0.46266 0.47567 0.81076 1.05989 RFO step: Lambda=-6.64543967D-07. 1 2 3 0.00274305 0.00000568 0.00000000 0.00000172 0.00000021 0.00000021 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 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 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 3.70632 3.70633 2.72304 2.72297 2.34617 2.34619 2.68290 2.68269 2.81275 2.68293 2.68268 2.81277 2.65761 2.06359 2.65760 2.06359 2.66126 2.06822 2.66123 2.06821 2.66762 2.66762 2.67556 2.06834 2.67556 2.06833 2.06702 2.06702 2.11898 2.10143 2.12483 2.05691 2.10144 2.12499 2.05674 2.07142 2.09287 2.11889 2.07138 2.09289 2.11891 2.09006 2.07423 2.11889 2.09009 2.07421 2.11888 2.13807 1.93928 2.20411 2.13820 1.93945 2.20418 2.07814 2.08013 2.12492 2.07813 2.08013 2.12493 2.10276 2.09794 2.08248 2.10273 2.09798 2.08248 2.07578 2.10243 2.10497 2.07580 2.10240 2.10499 -0.51748 2.68366 -0.51333 2.68095 0.00094 3.13931 -3.13524 0.00314 -0.00043 -3.13852 3.13595 -0.00214 -0.10629 3.09760 3.04059 -0.03870 0.00078 3.13920 -3.13568 0.00274 -0.00030 -3.13868 3.13636 -0.00202 -0.10254 3.09418 3.04406 -0.04241 3.13979 -0.00152 0.00147 -3.13984 3.13981 -0.00143 0.00144 -3.13980 0.00046 -3.14044 3.13847 -0.00244 0.00043 -3.14056 3.13873 -0.00226 -3.13975 0.00074 0.00156 -3.14113 -3.13968 0.00074 0.00156 -3.14121 -0.00101 -3.14151 3.13990 -0.00059 -0.00104 -3.14146 3.13995 -0.00046 -0.00001 -0.00001 0.00013 0.00009 0.00004 0.00004 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00009 -0.00008 0.00014 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00010 -0.00010 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00011 -0.00012 0.00011 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 0.00017 0.00016 -0.00032 -0.00033 0.00007 0.00006 0.00001 0.00002 0.00007 0.00002 0.00002 0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00012 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 0.00007 -0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00012 0.00010 -0.00017 0.00004 -0.00002 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00004 0.00001 0.00004 0.00298 -0.00045 -0.00001 0.00283 0.00019 0.00016 0.00001 -0.00001 -0.00026 0.00002 -0.00010 0.00019 0.00164 -0.00195 0.00147 -0.00212 0.00028 0.00021 0.00009 0.00002 -0.00035 -0.00001 -0.00017 0.00016 -0.00165 0.00132 -0.00183 0.00114 -0.00006 -0.00006 -0.00004 -0.00003 -0.00009 -0.00011 -0.00002 -0.00004 0.00021 0.00015 -0.00008 -0.00014 0.00025 0.00018 -0.00009 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00008 -0.00002 -0.00002 -0.00008 -0.00009 -0.00002 -0.00003 -0.00020 -0.00020 0.00052 0.00049 -0.00005 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00003 0.00009 0.00001 0.00009 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00006 -0.00024 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00010 0.00003 0.00006 -0.00010 0.00003 -0.00005 0.00010 -0.00005 -0.00006 0.00010 -0.00005 0.00018 -0.00011 -0.00007 0.00018 -0.00015 -0.00008 0.00008 0.00002 -0.00009 0.00007 0.00002 -0.00010 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 -0.00134 -0.00142 -0.00175 -0.00068 -0.00030 -0.00022 -0.00005 0.00003 0.00039 0.00000 0.00016 -0.00024 0.00023 0.00013 0.00046 0.00037 -0.00025 -0.00023 0.00000 0.00002 0.00034 0.00000 0.00010 -0.00024 -0.00037 0.00074 -0.00013 0.00098 0.00010 0.00011 0.00002 0.00003 0.00006 0.00009 0.00004 0.00006 -0.00029 -0.00022 0.00011 0.00018 -0.00026 -0.00018 0.00008 0.00017 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00010 0.00011 0.00003 0.00004 0.00010 0.00012 0.00002 0.00003 -0.00004 -0.00004 0.00019 0.00017 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00005 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00012 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00015 0.00002 0.00003 0.00001 -0.00011 -0.00011 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00164 -0.00187 -0.00175 0.00216 -0.00011 -0.00006 -0.00004 0.00001 0.00013 0.00002 0.00006 -0.00005 0.00186 -0.00182 0.00193 -0.00175 0.00003 -0.00002 0.00009 0.00005 -0.00001 -0.00001 -0.00007 -0.00007 -0.00202 0.00206 -0.00196 0.00213 0.00004 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00009 -0.00007 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 3.70628 3.70630 2.72324 2.72314 2.34619 2.34621 2.68289 2.68270 2.81278 2.68292 2.68270 2.81279 2.65762 2.06360 2.65761 2.06360 2.66131 2.06822 2.66128 2.06822 2.66765 2.66765 2.67556 2.06834 2.67557 2.06833 2.06705 2.06704 2.11886 2.10145 2.12482 2.05691 2.10145 2.12499 2.05673 2.07144 2.09283 2.11890 2.07141 2.09286 2.11892 2.09003 2.07428 2.11887 2.09006 2.07425 2.11886 2.13822 1.93930 2.20414 2.13822 1.93933 2.20407 2.07816 2.08014 2.12488 2.07815 2.08014 2.12490 2.10276 2.09795 2.08247 2.10273 2.09799 2.08247 2.07580 2.10242 2.10496 2.07582 2.10239 2.10497 -0.51584 2.68179 -0.51508 2.68311 0.00083 3.13925 -3.13528 0.00315 -0.00029 -3.13851 3.13602 -0.00219 -0.10443 3.09579 3.04252 -0.04045 0.00081 3.13918 -3.13559 0.00278 -0.00030 -3.13869 3.13629 -0.00210 -0.10456 3.09625 3.04210 -0.04028 3.13983 -0.00147 0.00146 -3.13985 3.13978 -0.00146 0.00145 -3.13978 0.00037 -3.14052 3.13850 -0.00239 0.00041 -3.14056 3.13872 -0.00225 -3.13975 0.00074 0.00156 -3.14114 -3.13967 0.00075 0.00157 -3.14121 -0.00098 -3.14148 3.13991 -0.00058 -0.00102 -3.14144 3.13995 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000037 0.009703 0.002743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338810e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 15 16 16 17 17 18 19 14 15 12 13 12 13 8 10 12 9 11 13 14 20 15 21 16 22 17 23 18 19 18 24 19 25 26 27 1.9613 1.9613 1.441 1.4409 1.2415 1.2415 1.4197 1.4196 1.4884 1.4197 1.4196 1.4885 1.4063 1.092 1.4063 1.092 1.4083 1.0945 1.4083 1.0945 1.4116 1.4116 1.4158 1.0945 1.4158 1.0945 1.0938 1.0938 -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 = 0.0001|-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 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 12 8 8 10 9 9 11 6 6 14 7 7 15 6 6 16 7 7 17 3 3 4 3 3 5 1 1 8 2 2 9 10 10 18 11 11 19 14 14 16 15 15 17 3 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 13 10 12 12 11 13 13 14 20 20 15 21 21 16 22 22 17 23 23 4 6 6 5 7 7 8 18 18 9 19 19 18 24 24 19 25 25 16 26 26 17 27 27 121.4088 120.4031 121.7438 117.8524 120.4035 121.7531 117.8428 118.6836 119.9125 121.4036 118.6816 119.9136 121.4046 119.7516 118.8448 121.4033 119.7533 118.8433 121.4031 122.5021 111.1126 126.2862 122.5099 111.122 126.2904 119.0685 119.1827 121.7488 119.0679 119.1825 121.7497 120.4795 120.2031 119.3174 120.4775 120.2054 119.3171 118.9334 120.4605 120.6061 118.9344 120.4588 120.6068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 1 1 8 8 2 2 9 9 10 10 24 24 11 11 25 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 13 13 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 4 6 5 7 14 20 14 20 16 22 16 22 3 4 3 4 15 21 15 21 17 23 17 23 3 5 3 5 1 18 1 18 2 19 2 19 18 24 18 24 19 25 19 25 16 26 16 26 17 27 17 27 14 26 14 26 15 27 15 -29.6494 153.7621 -29.4117 153.6072 0.0537 179.8692 -179.6358 0.1797 -0.0244 -179.8241 179.6769 -0.1228 -6.0899 177.4796 174.213 -2.2175 0.0447 179.8629 -179.6614 0.1568 -0.017 -179.8333 179.7003 -0.1159 -5.875 177.2836 174.4117 -2.4297 179.8968 -0.0872 0.0843 -179.8998 179.8978 -0.0819 0.0824 -179.8972 0.0265 -179.9341 179.821 -0.1396 0.0247 -179.9408 179.836 -0.1294 -179.8946 0.0427 0.0895 -179.9733 -179.8901 0.0425 0.0895 -179.9779 -0.0578 -179.995 179.9031 -0.0341 -0.0597 -179.9922 179.9061 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 0 375.95599999999985 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916229 0.000000 5.284168 5.284112 0.000000 6.512082 7.200396 2.272665 0.000000 7.200650 6.512098 2.272673 2.882956 0.000000 4.167809 6.724791 2.354991 2.427698 4.175845 0.000000 6.725302 4.167807 2.355023 4.175620 2.427719 4.678602 0.000000 2.859548 6.176158 2.687972 3.654703 4.686784 1.402816 4.684726 0.000000 6.176402 2.859546 2.687950 4.686568 3.654716 4.684463 1.402813 4.461134 0.000000 4.693890 7.902825 3.652030 2.920127 5.254621 1.405039 5.993867 2.439162 5.992859 0.000000 7.903674 4.693892 3.652103 5.254352 2.920180 5.994015 1.405050 5.993329 2.439162 7.299952 0.000000 5.373725 6.432265 1.408508 1.197706 2.876163 1.482067 3.684103 2.518028 3.999539 2.472836 4.919853 0.000000 6.432612 5.373712 1.408590 2.876103 1.197692 3.684262 1.482043 3.999802 2.518017 4.919959 2.472818 2.495768 0.000000 1.905989 6.958124 4.081430 4.828580 6.054052 2.407360 6.007701 1.396081 5.646774 2.787908 7.305493 3.781640 5.390042 0.000000 6.958526 1.905987 4.081422 6.053786 4.828612 6.007432 2.407367 5.646829 1.396086 7.304957 2.787911 5.389765 3.781631 6.713115 0.000000 4.172391 8.517866 4.772712 4.313501 6.504674 2.422667 7.071317 2.811416 6.914463 1.396657 8.404598 3.761347 6.103164 2.414108 8.148533 0.000000 8.518804 4.172399 4.772767 6.504355 4.313552 7.071381 2.422676 6.914910 2.811418 8.404459 1.396653 6.103000 3.761326 8.149048 2.414113 9.437673 0.000000 2.864154 8.100329 4.952334 5.108360 6.852142 2.798897 7.085122 2.437841 6.774414 2.425036 8.414853 4.280288 6.307185 1.398677 7.896325 1.399234 9.332305 0.000000 8.101070 2.864158 4.952357 6.851826 5.108406 7.085007 2.798906 6.774683 2.437841 8.414479 2.425037 6.306949 4.280272 7.896605 1.398674 9.332015 1.399241 9.109555 0.000000 2.987703 5.386063 2.321944 3.937962 4.268848 2.168001 3.902099 1.095699 3.641761 3.429372 5.156328 2.742300 3.452934 2.178558 4.762366 3.907071 5.995259 3.435869 5.837048 0.000000 5.385883 2.987691 2.321872 4.268709 3.937964 3.901622 2.168001 3.641440 1.095703 5.155662 3.429379 3.452628 2.742305 4.761942 2.178561 5.994547 3.907077 5.836441 3.435870 2.944982 0.000000 5.788432 8.491956 4.025747 2.629283 5.309790 2.167260 6.323579 3.426803 6.452750 1.094576 7.573143 2.663985 5.142508 3.882443 7.793939 2.168944 8.739224 3.420169 8.843890 4.326266 5.681592 0.000000 8.492918 5.788433 4.025840 5.309541 2.629344 6.323872 2.167267 6.453333 3.426802 7.573344 1.094576 5.142481 2.663967 7.794632 3.882446 8.739595 2.168940 8.844478 3.420172 5.682286 4.326272 7.752640 0.000000 5.023744 9.496136 5.751518 4.991294 7.380612 3.412419 8.072168 3.902329 7.931482 2.158797 9.401035 4.630686 7.054247 3.403802 9.168482 1.090915 10.457033 2.159688 10.360586 4.997984 7.000097 2.497584 9.702042 0.000000 9.497248 5.023752 5.751587 7.380277 4.991356 8.072307 3.412431 7.932027 3.902331 9.400980 2.158797 7.054109 4.630668 9.169134 3.403804 10.457150 1.090915 10.361019 2.159692 7.000882 4.997990 9.701729 2.497586 11.473597 0.000000 2.979206 8.821996 6.015622 6.183484 7.920028 3.891644 8.093393 3.427407 7.713230 3.414548 9.416969 5.372964 7.366419 2.170141 8.766771 2.164218 10.286996 1.092747 10.001755 4.339445 6.758077 4.322524 9.869301 2.488468 11.316908 0.000000 8.822792 2.979221 6.015645 7.919695 6.183533 8.093255 3.891654 7.713499 3.427412 9.416543 3.414548 7.366170 5.372949 8.767051 2.170143 10.286649 2.164221 10.001725 1.092748 6.758701 4.339451 9.868644 4.322524 11.316397 2.488466 10.852066 0.000000 0.2711980 0.1255637 0.0956078 -9.97871 -9.97870 -9.94966 -9.94965 -9.94159 -9.94158 -9.94105 -9.94104 -9.93604 -9.93603 -9.93478 -9.93477 -1.06655 -1.01855 -0.96366 -0.83283 -0.83137 -0.77980 -0.77737 -0.73887 -0.72424 -0.69410 -0.69405 -0.66105 -0.60793 -0.58758 -0.57196 -0.55346 -0.51498 -0.50446 -0.47208 -0.46377 -0.45206 -0.44870 -0.44135 -0.43030 -0.41823 -0.41110 -0.40588 -0.40328 -0.40223 -0.40166 -0.37004 -0.36827 -0.35484 -0.35005 -0.34935 -0.33604 -0.33377 -0.30155 -0.29925 -0.29310 -0.27185 -0.26963 -0.26780 -0.26441 -0.25878 -0.24551 -0.23733 -0.23725 -0.11676 -0.09802 -0.06729 -0.06627 -0.04610 -0.04482 -0.02311 -0.00467 0.02484 0.03545 0.04258 0.04979 0.05476 0.05934 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22.67691 22.76383 22.76844 41.49019 41.51074 41.55484 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 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 -18.82315 -18.78593 -18.78591 -10.05459 -10.05458 -9.97871 -9.97870 -9.94966 -9.94965 -9.94159 -9.94158 -9.94105 -9.94104 -9.93604 -9.93603 -9.93478 -9.93477 -1.06655 -1.01855 -0.96366 -0.83283 -0.83137 -0.77980 -0.77737 -0.73887 -0.72424 -0.69410 -0.69405 -0.66105 -0.60793 -0.58758 -0.57196 -0.55346 -0.51498 -0.50446 -0.47208 -0.46377 -0.45206 -0.44870 -0.44135 -0.43030 -0.41823 -0.41110 -0.40588 -0.40328 -0.40223 -0.40166 -0.37004 -0.36827 -0.35484 -0.35005 -0.34935 -0.33604 -0.33377 -0.30155 -0.29925 -0.29310 -0.27185 -0.26963 -0.26780 -0.26441 -0.25878 -0.24551 -0.23733 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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 25 H 1S 2S 26 H 1S 2S 27 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21358 0.79460 1.37664 1.02823 1.26730 0.53006 0.24274 0.46133 0.02507 0.01054 0.01605 1.21358 0.79460 1.37633 1.03404 1.26180 0.52982 0.24797 0.45634 0.02503 0.01072 0.01591 1.13226 0.85939 0.93820 0.88746 1.02487 1.23266 1.21263 0.19427 0.41982 0.45234 1.13247 0.85916 0.97887 0.83477 1.30749 1.08051 1.01710 0.40978 0.19961 0.32308 1.13247 0.85916 0.97888 0.83477 1.30737 1.07981 1.01791 0.40986 0.20128 0.32129 1.17431 0.81390 0.75689 0.43647 0.90459 0.89068 0.83612 -0.06461 -0.10846 0.10990 1.17431 0.81390 0.75689 0.43647 0.90472 0.88915 0.83755 -0.06510 -0.10212 0.10395 1.17436 0.81389 0.75446 0.56008 0.94354 0.88133 0.79996 0.13290 0.02619 0.17793 1.17436 0.81389 0.75447 0.56010 0.94360 0.87925 0.80198 0.13391 0.02716 0.17593 1.17437 0.81401 0.75487 0.55571 0.90706 0.92149 0.79263 0.04806 0.17688 0.20490 1.17437 0.81401 0.75486 0.55572 0.90690 0.91897 0.79531 0.04831 0.17679 0.20474 1.17455 0.81381 0.80645 0.19908 0.84539 0.87343 0.76317 0.10419 0.09162 0.14169 1.17455 0.81381 0.80645 0.19912 0.84468 0.87289 0.76440 0.10438 0.09172 0.14140 1.17445 0.81395 0.74664 0.66408 0.94827 0.79964 0.81684 0.04261 0.00686 0.19598 1.17445 0.81395 0.74663 0.66409 0.94804 0.80045 0.81626 0.04274 0.01080 0.19192 1.17438 0.81412 0.75748 0.51354 0.93905 0.88536 0.79771 0.13052 0.00334 0.19267 1.17438 0.81412 0.75749 0.51356 0.93900 0.88347 0.79965 0.13128 0.00552 0.18971 1.17439 0.81405 0.75965 0.51217 0.92157 0.90422 0.79183 0.09092 0.07456 0.14108 1.17439 0.81405 0.75965 0.51218 0.92122 0.90256 0.79384 0.09009 0.07820 0.13826 0.50659 0.20709 0.50658 0.20708 0.51031 0.21583 0.51031 0.21583 0.51564 0.23733 0.51564 0.23733 0.51242 0.22914 0.51242 0.22914 -0.0028 1.8868 -0.0160 1.8869 -93.2545 -142.0192 -129.1893 0.1719 8.7657 0.1245 28.2332 -20.5315 -7.7017 0.1719 8.7657 0.1245 1.0167 -144.7271 0.9353 0.2029 -71.4304 0.3783 0.4323 -63.3526 -0.0846 -3.4383 -6257.9410 -3009.7450 -702.2480 1.6092 455.6040 -3.1912 9.8378 186.4863 8.7101 -1722.5614 -1399.9810 -594.6004 3.2139 52.1000 -0.9804 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 0 375.95599999999985 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.651189 0.000000 5.404066 5.404335 0.000000 6.613455 7.322318 2.353809 0.000000 7.324814 6.613511 2.353872 2.970581 0.000000 4.243339 7.089992 2.415986 2.438074 4.204603 0.000000 7.091489 4.243334 2.416100 4.203196 2.438135 4.826325 0.000000 2.916288 6.652570 2.761154 3.700719 4.758087 1.419730 4.926087 0.000000 6.652836 2.916281 2.761343 4.756353 3.700808 4.925244 1.419744 4.796405 0.000000 4.774485 8.323084 3.724577 2.897961 5.253291 1.419617 6.130719 2.463925 6.248407 0.000000 8.326676 4.774468 3.724729 5.251249 2.897917 6.131236 1.419614 6.250352 2.463940 7.408522 0.000000 5.452569 6.602863 1.440972 1.241540 2.922342 1.488444 3.734006 2.540608 4.099530 2.491016 4.959073 0.000000 6.602839 5.452710 1.440936 2.923110 1.241549 3.734430 1.488452 4.099641 2.540742 4.959847 2.490896 2.513331 0.000000 1.961299 7.574356 4.166490 4.866537 6.115237 2.431069 6.285308 1.406345 6.045666 2.813194 7.604204 3.811778 5.498961 0.000000 7.575933 1.961308 4.166733 6.112755 4.866554 6.284501 2.431050 6.046287 1.406339 7.601873 2.813167 5.498679 3.811846 7.209671 0.000000 4.246367 9.065347 4.859801 4.304650 6.510611 2.445966 7.263632 2.836960 7.244820 1.408280 8.576493 3.789794 6.166820 2.435412 8.547069 0.000000 9.069756 4.246383 4.860031 6.507900 4.304575 7.263938 2.445969 7.247012 2.837000 8.575830 1.408261 6.166030 3.789710 8.549568 2.435428 9.694092 0.000000 2.922224 8.739144 5.049422 5.130660 6.890332 2.830937 7.341822 2.461667 7.169517 2.451655 8.674125 4.318684 6.404707 1.411642 8.385748 1.415846 9.694194 0.000000 8.742674 2.922230 5.049674 6.887432 5.130611 7.341548 2.830913 7.171132 2.461674 8.672428 2.451616 6.404114 4.318664 8.387221 1.411644 9.692778 1.415848 9.577206 0.000000 3.030929 5.825676 2.389781 4.006359 4.386359 2.180448 4.186142 1.092003 3.988032 3.451084 5.477035 2.765879 3.585994 2.184195 5.172969 3.928928 6.385257 3.454805 6.267989 0.000000 5.823495 3.030931 2.389922 4.385307 4.006507 4.184585 2.180472 3.986530 1.092003 5.474379 3.451103 3.586348 2.766105 5.170407 2.184199 6.381835 3.928968 6.264617 3.454816 3.254863 0.000000 5.868710 8.824078 4.074664 2.567852 5.271447 2.170779 6.387707 3.445925 6.633010 1.094456 7.591748 2.667068 5.140321 3.907421 7.998777 2.187991 8.806791 3.451580 8.997975 4.341503 5.938692 0.000000 8.828097 5.868689 4.074719 5.269786 2.567731 6.388653 2.170758 6.635230 3.445926 7.592625 1.094452 5.139390 2.666839 8.001736 3.907391 8.808576 2.187969 9.000686 3.451546 5.941096 4.341506 7.683931 0.000000 5.094677 10.057249 5.842558 4.976582 7.374505 3.440792 8.253429 3.931449 8.259193 2.175331 9.552095 4.665160 7.112113 3.425908 9.564866 1.094518 10.693505 2.172595 10.710973 5.023430 7.392626 2.529200 9.743227 0.000000 10.062662 5.094678 5.842793 7.371631 4.976487 8.253993 3.440804 8.261846 3.931486 9.551756 2.175336 7.111197 4.665052 9.568094 3.425916 10.694067 1.094515 10.713149 2.172592 7.396396 5.023467 9.741575 2.529213 11.685178 0.000000 3.022079 9.522676 6.112901 6.205334 7.954099 3.924742 8.365610 3.449288 8.132467 3.444537 9.697107 5.412487 7.466676 2.180530 9.298586 2.185872 10.683317 1.093822 10.514861 4.355696 7.203912 4.361159 10.039749 2.508707 11.705546 0.000000 9.526723 3.022048 6.113166 7.950897 6.205274 8.365266 3.924715 8.134233 3.449276 9.695116 3.444506 7.466047 5.412464 9.300205 2.180510 10.681599 2.185880 10.514771 1.093819 7.207619 4.355684 10.036599 4.361138 11.702922 2.508713 11.421651 0.000000 0.2752866 0.1093598 0.0864480 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8256 NPrTT= 42009 LenC2= 7284 LenP2D= 23724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 8.76D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -789.406403981432 -789.258857387157 0.147546594275 -789.594423337525 -0.335565950369 -789.601555758790 -0.007132421264 -789.686381306082 -0.084825547292 -789.741907674568 -0.055526368486 -789.742697600669 -0.000789926101 -789.742999604275 -0.000302003607 -789.743008438261 -0.000008833986 -789.743010705700 -0.000002267439 -789.743010908425 -0.000000202725 -789.743010914501 -0.000000006076 -789.743010916390 -0.000000001889 -789.743010916512 -0.000000000122 -789.743010916526 -0.000000000015 -789.743010916516 0.000000000010 -789.743010917 16 7.692530343480e+02 -4.260756824502e+03 1.487284428632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.09323401e-03 7.42338048e-01 -6.31388096e-03 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 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001544881 0.017725619 0.009345780 -0.001615702 0.017574667 -0.009616894 -0.000039258 0.026144871 -0.000191957 -0.008656823 -0.066039719 -0.028927845 0.008959947 -0.065545607 0.029971685 0.000874039 -0.009766175 -0.002585399 -0.000818767 -0.009726045 0.002733388 0.009761050 0.005622202 0.005089181 -0.009783010 0.005509031 -0.005169631 -0.003023423 -0.009838792 -0.005445204 0.003062649 -0.009750568 0.005599745 0.000069047 0.051528393 0.020300121 -0.000337689 0.051218700 -0.021121396 0.001100486 -0.004064566 -0.001545947 -0.001096466 -0.004049249 0.001605153 -0.007576900 -0.005380081 -0.004833320 0.007594062 -0.005269772 0.004900410 -0.010593311 0.006899960 0.000516905 0.010570275 0.006943150 -0.000623811 -0.002768692 -0.000525862 -0.000935810 0.002778800 -0.000498005 0.000939617 0.001435522 -0.000415809 0.000288054 -0.001432819 -0.000421348 -0.000276519 -0.002394317 -0.000100171 -0.000751895 0.002394474 -0.000078061 0.000751469 -0.000277596 0.001156598 0.000475020 0.000269538 0.001146637 -0.000490902 0.066039719 0.015546330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.756145787036 -789.756204163352 -0.000058376316 -789.756199288666 0.000004874686 -789.756204813609 -0.000005524943 -789.756204890529 -0.000000076920 -789.756204937946 -0.000000047418 -789.756204938973 -0.000000001027 -789.756204939029 -0.000000000056 -789.756204939069 -0.000000000040 -789.756204939044 0.000000000025 -789.756204939 10 7.682885383329e+02 -4.215126501008e+03 1.465072656910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 939524096 MDV= 703135489 LenX= 703135489 LenY= 703091784 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= 21736 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 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 -18.833333 -18.789414 -18.789394 -10.059660 -10.059639 -9.985589 -9.985580 -9.956967 -9.956960 -9.947664 -9.947651 -9.946696 -9.946689 -9.941858 -9.941846 -9.940126 -9.940111 -1.043810 -0.994212 -0.950827 -0.826072 -0.824734 -0.771402 -0.769486 -0.734483 -0.722494 -0.694730 -0.694712 -0.654179 -0.607666 -0.586335 -0.571938 -0.551721 -0.512642 -0.501700 -0.475606 -0.465028 -0.446706 -0.444954 -0.441135 -0.426032 -0.419469 -0.409971 -0.404319 -0.400302 -0.399737 -0.396876 -0.365607 -0.365383 -0.354188 -0.350891 -0.349586 -0.336278 -0.333069 -0.299099 -0.295529 -0.289975 -0.270783 -0.269445 -0.267252 -0.264288 -0.259711 -0.246943 -0.239595 -0.239513 -0.124935 -0.107588 -0.071082 -0.070518 -0.061796 -0.061107 -0.031834 -0.017646 0.023007 0.037582 0.042283 0.047959 0.051204 0.054991 0.055202 0.080106 0.080926 0.096853 0.106223 0.119657 0.119711 0.121471 0.127738 0.143258 0.145163 0.153737 0.160270 0.178412 0.183367 0.196113 0.202649 0.208931 0.225675 0.233639 0.234540 0.242923 0.255991 0.258778 0.268632 0.269112 0.282535 0.296337 0.306130 0.307212 0.319634 0.325869 0.332625 0.335286 0.342189 0.345142 0.345728 0.346838 0.353392 0.354359 0.361411 0.363402 0.375938 0.383200 0.387699 0.390713 0.393682 0.402861 0.404348 0.409363 0.420851 0.423323 0.433677 0.437281 0.438051 0.441867 0.469873 0.472849 0.473081 0.475373 0.480346 0.487171 0.496384 0.531066 0.542083 0.578362 0.580927 0.587582 0.593035 0.598005 0.613683 0.637279 0.666124 0.677934 0.683111 0.694091 0.706004 0.726515 0.727458 0.781704 0.783088 0.823587 0.837971 0.838809 0.867880 0.880133 0.913175 0.918992 0.919241 0.938652 0.942546 0.945811 0.960131 1.001225 1.002365 1.032448 1.071525 1.097925 1.116840 1.135632 1.206571 1.225294 1.236549 1.274133 1.323089 1.423341 1.446808 1.630206 1.652458 1.732613 7.488334 7.669179 22.229582 22.269984 22.445810 22.446355 22.507555 22.509940 22.561383 22.568164 22.620021 22.633038 22.654844 22.662015 22.741145 22.746016 41.487024 41.504652 41.540572 29.114723 29.116396 29.116408 15.956594 15.956887 15.956796 15.957049 15.953790 15.953898 15.955087 15.955108 15.953389 15.953763 15.955550 15.955593 15.954532 15.954537 2.472755 2.708037 2.878924 1.417258 1.404458 0.978938 0.937879 1.599857 1.630718 1.438510 1.444099 1.825735 1.600994 1.518061 1.484318 1.694177 1.295019 1.170313 1.607023 1.504453 1.575100 1.486377 1.807477 1.377939 1.416441 1.733845 1.967231 1.139840 1.223404 1.540827 1.422328 1.056087 1.433526 1.475604 1.782741 1.328337 1.571423 1.345914 0.970588 2.029207 1.297249 0.798712 1.234360 1.269698 1.975331 2.455103 1.046097 1.051857 1.828832 1.792110 1.418018 1.430089 1.453224 1.468021 1.811592 2.020487 0.498328 0.317298 0.760180 1.095894 0.282820 0.433233 1.308451 1.718748 1.710055 1.335679 1.459487 1.289740 1.353147 1.312483 1.269535 1.323359 2.499216 1.186825 1.660180 1.049455 1.395620 1.460250 1.378690 1.699983 1.312758 1.516315 1.541479 1.639608 1.166061 1.331620 1.367930 1.260603 1.468729 1.363512 1.545029 1.871265 1.320720 1.349642 1.639287 1.519991 1.576797 1.566421 1.542083 1.759537 1.881215 1.511163 1.606922 1.888070 1.483783 1.982087 2.003752 2.124646 2.227787 1.593414 2.025594 1.867758 1.930517 1.671695 1.674762 2.205376 1.231066 1.369226 1.897664 1.702665 1.853971 1.719533 1.825177 1.748314 1.824571 2.421417 2.342122 2.607704 2.231991 3.448820 2.834684 1.952210 2.164614 1.944078 2.218562 2.416275 2.550372 2.658061 2.313067 2.531049 2.509784 2.212115 2.351700 2.536165 2.733976 2.483156 2.861666 2.694264 2.749100 2.771470 2.889258 2.944887 2.866357 2.946722 2.903856 2.971682 3.032245 3.022405 3.133265 2.854648 2.616990 2.655590 3.063778 2.642944 2.717581 2.940346 2.728437 2.890207 2.928055 5.090043 5.068729 5.455767 3.369030 3.418927 57.404253 57.406894 57.404390 57.403546 57.400636 57.400246 57.403111 57.402349 57.388987 57.389113 57.397776 57.397031 57.380864 57.380916 105.850804 105.845537 105.837527 7.682885383329D+02 PT1883.500S 2017-12-17T08:33:09.000+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 25 26 27 Br Br O O O C C C C C C C C C C C C C C H H H H H H H H 0.033844 0.033854 -0.353907 -0.142836 -0.142781 0.250221 0.250281 -0.264662 -0.264653 -0.349984 -0.349984 0.186616 0.186613 -0.209329 -0.209345 -0.208176 -0.208176 -0.184446 -0.184448 0.286325 0.286333 0.273855 0.273852 0.247025 0.247026 0.258440 0.258442 0.00000 -9.98559 -9.98558 -9.95697 -9.95696 -9.94766 -9.94765 -9.94670 -9.94669 -9.94186 -9.94185 -9.94013 -9.94011 -1.04381 -0.99421 -0.95083 -0.82607 -0.82473 -0.77140 -0.76949 -0.73448 -0.72249 -0.69473 -0.69471 -0.65418 -0.60767 -0.58634 -0.57194 -0.55172 -0.51264 -0.50170 -0.47561 -0.46503 -0.44671 -0.44495 -0.44113 -0.42603 -0.41947 -0.40997 -0.40432 -0.40030 -0.39974 -0.39688 -0.36561 -0.36538 -0.35419 -0.35089 -0.34959 -0.33628 -0.33307 -0.29910 -0.29553 -0.28997 -0.27078 -0.26944 -0.26725 -0.26429 -0.25971 -0.24694 -0.23960 -0.23951 -0.12493 -0.10759 -0.07108 -0.07052 -0.06180 -0.06111 -0.03183 -0.01765 0.02301 0.03758 0.04228 0.04796 0.05120 0.05499 0.05520 0.08011 0.08093 0.09685 0.10622 0.11966 0.11971 0.12147 0.12774 0.14326 0.14516 0.15374 0.16027 0.17841 0.18337 0.19611 0.20265 0.20893 0.22567 0.23364 0.23454 0.24292 0.25599 0.25878 0.26863 0.26911 0.28253 0.29634 0.30613 0.30721 0.31963 0.32587 0.33262 0.33529 0.34219 0.34514 0.34573 0.34684 0.35339 0.35436 0.36141 0.36340 0.37594 0.38320 0.38770 0.39071 0.39368 0.40286 0.40435 0.40936 0.42085 0.42332 0.43368 0.43728 0.43805 0.44187 0.46987 0.47285 0.47308 0.47537 0.48035 0.48717 0.49638 0.53107 0.54208 0.57836 0.58093 0.58758 0.59303 0.59800 0.61368 0.63728 0.66612 0.67793 0.68311 0.69409 0.70600 0.72652 0.72746 0.78170 0.78309 0.82359 0.83797 0.83881 0.86788 0.88013 0.91318 0.91899 0.91924 0.93865 0.94255 0.94581 0.96013 1.00122 1.00237 1.03245 1.07153 1.09792 1.11684 1.13563 1.20657 1.22529 1.23655 1.27413 1.32309 1.42334 1.44681 1.63021 1.65246 1.73261 7.48833 7.66918 22.22958 22.26998 22.44581 22.44635 22.50756 22.50994 22.56138 22.56816 22.62002 22.63304 22.65484 22.66202 22.74114 22.74602 41.48702 41.50465 41.54057 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 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 -18.83333 -18.78941 -18.78939 -10.05966 -10.05964 -9.98559 -9.98558 -9.95697 -9.95696 -9.94766 -9.94765 -9.94670 -9.94669 -9.94186 -9.94185 -9.94013 -9.94011 -1.04381 -0.99421 -0.95083 -0.82607 -0.82473 -0.77140 -0.76949 -0.73448 -0.72249 -0.69473 -0.69471 -0.65418 -0.60767 -0.58634 -0.57194 -0.55172 -0.51264 -0.50170 -0.47561 -0.46503 -0.44671 -0.44495 -0.44113 -0.42603 -0.41947 -0.40997 -0.40432 -0.40030 -0.39974 -0.39688 -0.36561 -0.36538 -0.35419 -0.35089 -0.34959 -0.33628 -0.33307 -0.29910 -0.29553 -0.28997 -0.27078 -0.26944 -0.26725 -0.26429 -0.25971 -0.24694 -0.23960 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0.00008 0.01071 0.01157 0.00021 0.00010 -0.00007 0.00018 0.00000 0.00006 0.00013 0.00024 -0.00086 0.00283 0.00024 -0.00121 -0.00013 0.00171 0.00027 -0.00040 -0.00017 0.00194 0.00005 -0.00079 0.00151 -0.00130 -0.00311 0.00056 -0.00057 0.00610 -0.00581 0.00134 -0.00393 -0.00096 -0.00135 -0.01043 -0.01172 -0.00418 -0.00102 0.00134 0.00748 0.01935 -0.05052 -0.05228 -0.04107 0.03275 -0.02734 0.00715 0.02982 -0.03761 -0.05697 0.00686 0.00841 -0.03053 0.04568 0.02864 0.12532 0.12408 -0.01079 -0.02520 -0.02508 -0.00276 0.00096 -0.00598 -0.00957 0.01569 0.01045 0.00148 0.00587 -0.00097 -0.00029 -0.00028 0.00229 0.00280 0.00187 0.00082 -0.10417 -0.10954 0.00475 0.00884 -0.14294 0.14499 0.02489 0.14002 -0.14988 0.17764 0.14051 -0.01887 0.02023 -0.37556 0.46673 -0.33796 -0.33559 -0.01967 -0.13699 0.35158 0.08317 -0.10231 0.49321 0.22329 0.55050 -0.49088 -0.40015 0.33611 0.09545 0.80988 -0.80264 -0.16826 0.27112 -0.10178 -0.17195 0.69001 -0.35003 -0.08442 0.34692 -0.37979 0.05077 0.03575 0.02440 0.22788 0.61758 1.07835 0.76364 -1.48678 0.39034 0.88336 -0.72617 0.99476 0.41699 -0.07294 -0.19532 -0.10980 -0.75216 0.06394 0.58006 -0.30331 -0.37943 -0.03182 0.18236 0.58767 -0.01215 -0.28312 -0.14417 -0.01036 -0.03032 -0.00876 -0.16909 0.06848 -0.15039 0.86560 -0.96903 2.38716 1.74795 1.10807 -0.45729 0.97390 -0.98127 -1.54739 -0.32635 -0.29524 -0.23549 0.35085 -0.35475 0.01656 0.05892 -0.80536 -0.13622 0.21581 -0.39018 0.37453 -0.27461 -0.02124 -0.03017 -1.09885 -0.39270 -0.99954 -0.54937 -0.34913 0.66659 0.07551 0.05085 0.20369 0.71021 -1.18933 1.18395 -1.26104 1.90660 1.85443 2.47186 0.40852 -0.87012 -1.73272 -1.37306 -0.14168 0.01346 -0.03320 -0.59150 -0.62484 -0.05192 0.05068 0.09057 -0.08343 0.02499 -0.02245 -0.08586 -0.07004 0.04345 0.05365 0.01516 0.01287 -0.03809 -0.05808 -0.01361 -0.00282 -0.00435 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 25 H 1S 2S 26 H 1S 2S 27 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21507 0.78785 1.37696 1.01746 1.26409 0.54010 0.25233 0.46944 0.02585 0.01011 0.01669 1.21507 0.78785 1.37691 1.02305 1.25854 0.54006 0.25724 0.46459 0.02583 0.01028 0.01653 1.13237 0.85930 0.94422 0.90745 1.01796 1.20016 1.20892 0.22144 0.41453 0.44616 1.13256 0.85909 0.98244 0.85530 1.30522 1.05255 1.00921 0.42238 0.22251 0.33018 1.13256 0.85909 0.98244 0.85529 1.30511 1.05187 1.01001 0.42262 0.22406 0.32854 1.17435 0.81394 0.75617 0.45285 0.89488 0.88577 0.83128 -0.07328 -0.10581 0.11812 1.17435 0.81394 0.75617 0.45283 0.89506 0.88434 0.83251 -0.07400 -0.09947 0.11247 1.17438 0.81393 0.75547 0.56764 0.94263 0.87578 0.79350 0.12108 0.04761 0.17798 1.17438 0.81393 0.75546 0.56764 0.94298 0.87351 0.79543 0.12223 0.04866 0.17586 1.17440 0.81403 0.75602 0.56353 0.90348 0.91635 0.78585 0.03893 0.17811 0.20379 1.17440 0.81403 0.75602 0.56351 0.90348 0.91369 0.78851 0.03884 0.17829 0.20361 1.17465 0.81382 0.80536 0.25292 0.83754 0.84470 0.75099 0.09780 0.08899 0.14344 1.17465 0.81382 0.80536 0.25282 0.83677 0.84430 0.75221 0.09778 0.08908 0.14328 1.17453 0.81397 0.74804 0.66591 0.94395 0.77622 0.80601 0.02090 0.03880 0.20064 1.17453 0.81397 0.74804 0.66593 0.94396 0.77703 0.80519 0.02083 0.04226 0.19727 1.17441 0.81414 0.75753 0.52394 0.93795 0.87595 0.79242 0.11222 0.02375 0.19455 1.17441 0.81414 0.75752 0.52394 0.93815 0.87398 0.79420 0.11305 0.02595 0.19153 1.17443 0.81408 0.76047 0.52671 0.92631 0.89015 0.78460 0.10547 0.05667 0.14633 1.17443 0.81408 0.76046 0.52673 0.92608 0.88842 0.78656 0.10443 0.06037 0.14365 0.50774 0.20623 0.50774 0.20621 0.50915 0.21397 0.50915 0.21397 0.51349 0.24095 0.51349 0.24095 0.51124 0.22960 0.51124 0.22960 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 Br Br O O O C C C C C C C C C C C C C C H H H H H H H H 0.024053 0.024046 -0.352515 -0.171451 -0.171586 0.251734 0.251795 -0.270004 -0.270077 -0.334479 -0.334376 0.189788 0.189924 -0.188981 -0.188998 -0.206864 -0.206886 -0.185203 -0.185206 0.286035 0.286050 0.276886 0.276878 0.245554 0.245558 0.259164 0.259163 0.00000 -1.65615103e-03 5.83758750e-01 -5.51963508e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0042 1.4838 -0.0140 1.4838 -91.1346 -141.5441 -130.7723 0.1758 8.9557 0.1097 30.0157 -20.3938 -9.6220 0.1758 8.9557 0.1097 1.3368 -165.9043 0.8485 0.1264 -89.5425 0.2950 0.4533 -65.5439 -0.0234 -5.7935 -6990.8528 -2936.6037 -742.3417 1.7762 530.4513 -3.4177 9.6123 255.8104 8.7863 -1885.1109 -1577.1332 -594.7049 3.0926 74.9594 -0.9810 0 -789.7562049 3.688E-9 8.019E-5 22.3159704,-15.1622613,-7.1537091,0.13073,6.6583543,0.0815351 C01 [X(C14H8Br2O3)] -0.0016562 0.5837588 -0.0055196 @ -0.000000377 -0.000009651 -0.000000787 0.000001037 -0.000008869 0.000004935 0.000011555 0.000151771 0.000213903 -0.000032268 -0.000108233 0.000123260 -0.000013409 0.000034641 0.000157947 -0.000047574 0.000013479 0.000115888 0.000009640 0.000105118 0.000096350 -0.000021925 -0.000021693 0.000003058 0.000015433 -0.000003270 0.000021500 0.000028741 -0.000035456 0.000002663 -0.000038701 -0.000021967 0.000026128 0.000003210 0.000081505 -0.000371382 0.000074269 -0.000241944 -0.000372493 0.000015980 0.000035326 0.000013621 -0.000011693 0.000024567 -0.000026083 -0.000019554 0.000023604 0.000005454 0.000022070 0.000013310 -0.000018175 0.000000143 -0.000027143 -0.000010314 -0.000000502 -0.000026159 0.000014811 0.000003636 -0.000003321 0.000001732 -0.000000783 0.000000621 0.000001258 -0.000008957 0.000005439 0.000000596 0.000010083 0.000001892 -0.000004525 -0.000001356 0.000004710 0.000001140 0.000002006 0.000000196 -0.000004468 -0.000006586 0.000005950 0.000006711 0.000005882 0.000005576 -0.000002729 375.95599999999985 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235567 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.95599999999985 0 1 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26025.inp" -scrdir="/scratch/" chk=000235567-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 000235567 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 79 79 16 16 16 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 15.9949146 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 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 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 (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| 0.000374 0.000087 0.020471 0.006192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.857268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.0091013806 208 478 208 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 27 27 27 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 0 375.95599999999985 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.651190 0.000000 5.404066 5.404335 0.000000 6.613455 7.322318 2.353809 0.000000 7.324814 6.613511 2.353872 2.970581 0.000000 4.243338 7.089993 2.415987 2.438074 4.204604 0.000000 7.091489 4.243335 2.416100 4.203196 2.438135 4.826325 0.000000 2.916288 6.652570 2.761154 3.700719 4.758087 1.419730 4.926088 0.000000 6.652836 2.916282 2.761342 4.756353 3.700808 4.925245 1.419744 4.796405 0.000000 4.774486 8.323084 3.724578 2.897962 5.253291 1.419617 6.130720 2.463926 6.248407 0.000000 8.326676 4.774468 3.724728 5.251248 2.897917 6.131236 1.419613 6.250351 2.463939 7.408522 0.000000 5.452569 6.602863 1.440972 1.241540 2.922342 1.488444 3.734006 2.540608 4.099530 2.491017 4.959073 0.000000 6.602840 5.452710 1.440936 2.923110 1.241549 3.734431 1.488452 4.099641 2.540742 4.959848 2.490895 2.513331 0.000000 1.961299 7.574357 4.166490 4.866538 6.115237 2.431069 6.285309 1.406346 6.045666 2.813194 7.604204 3.811778 5.498961 0.000000 7.575933 1.961308 4.166732 6.112754 4.866554 6.284501 2.431050 6.046287 1.406339 7.601873 2.813167 5.498678 3.811846 7.209671 0.000000 4.246366 9.065347 4.859801 4.304650 6.510611 2.445965 7.263632 2.836960 7.244819 1.408280 8.576492 3.789794 6.166819 2.435412 8.547068 0.000000 9.069756 4.246383 4.860031 6.507900 4.304575 7.263939 2.445969 7.247012 2.837000 8.575830 1.408262 6.166030 3.789711 8.549569 2.435428 9.694091 0.000000 2.922224 8.739144 5.049422 5.130660 6.890333 2.830936 7.341823 2.461668 7.169517 2.451655 8.674125 4.318684 6.404708 1.411641 8.385748 1.415846 9.694195 0.000000 8.742674 2.922230 5.049673 6.887432 5.130611 7.341548 2.830913 7.171132 2.461674 8.672429 2.451616 6.404114 4.318663 8.387222 1.411644 9.692777 1.415848 9.577206 0.000000 3.030930 5.825677 2.389781 4.006359 4.386359 2.180447 4.186142 1.092003 3.988032 3.451084 5.477034 2.765878 3.585994 2.184195 5.172969 3.928927 6.385257 3.454805 6.267989 0.000000 5.823495 3.030931 2.389922 4.385307 4.006507 4.184585 2.180472 3.986530 1.092003 5.474380 3.451102 3.586348 2.766105 5.170407 2.184199 6.381834 3.928968 6.264618 3.454816 3.254863 0.000000 5.868711 8.824079 4.074665 2.567853 5.271448 2.170780 6.387708 3.445926 6.633010 1.094456 7.591748 2.667068 5.140322 3.907421 7.998777 2.187991 8.806792 3.451581 8.997975 4.341503 5.938693 0.000000 8.828097 5.868689 4.074718 5.269786 2.567730 6.388653 2.170757 6.635230 3.445926 7.592625 1.094452 5.139389 2.666839 8.001736 3.907391 8.808576 2.187969 9.000686 3.451546 5.941095 4.341505 7.683931 0.000000 5.094677 10.057249 5.842558 4.976582 7.374505 3.440792 8.253429 3.931449 8.259193 2.175330 9.552094 4.665160 7.112113 3.425908 9.564865 1.094518 10.693505 2.172596 10.710973 5.023429 7.392626 2.529200 9.743227 0.000000 10.062662 5.094678 5.842792 7.371631 4.976487 8.253993 3.440803 8.261846 3.931486 9.551756 2.175336 7.111197 4.665052 9.568095 3.425916 10.694066 1.094515 10.713149 2.172592 7.396396 5.023467 9.741575 2.529213 11.685177 0.000000 3.022079 9.522676 6.112902 6.205334 7.954100 3.924742 8.365611 3.449288 8.132467 3.444537 9.697106 5.412487 7.466677 2.180529 9.298586 2.185872 10.683317 1.093822 10.514861 4.355696 7.203913 4.361159 10.039749 2.508708 11.705546 0.000000 9.526723 3.022048 6.113165 7.950896 6.205274 8.365266 3.924715 8.134232 3.449276 9.695116 3.444506 7.466046 5.412463 9.300205 2.180510 10.681598 2.185879 10.514771 1.093819 7.207619 4.355683 10.036599 4.361138 11.702921 2.508713 11.421651 0.000000 C14H8Br2O3 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 0 375.95599999999985 AuxInfo=1/0/N:16,17,10,11,18,19,8,9,6,7,14,15,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrBrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s3s4s6;s3s5s7;s1s8;s2s9;s10;s11;s14s16;s15s17;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2752866 0.1093597 0.0864480 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= 8256 NPrTT= 42009 LenC2= 7284 LenP2D= 23724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 8.76D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -789.422543656347 -789.143198956373 0.279344699974 -789.584967720555 -0.441768764182 -789.653347183494 -0.068379462939 -789.735142680202 -0.081795496708 -789.754609468658 -0.019466788456 -789.755933501284 -0.001324032626 -789.756080303062 -0.000146801779 -789.756095061236 -0.000014758174 -789.756095691388 -0.000000630151 -789.756095911942 -0.000000220555 -789.756095941006 -0.000000029064 -789.756095945448 -0.000000004442 -789.756095945944 -0.000000000495 -789.756095946003 -0.000000000059 -789.756095946043 -0.000000000040 -789.756095946 16 7.682893503004e+02 -4.215128464007e+03 1.465073916380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953504. IVT= 151228 IEndB= 151228 NGot= 939524096 MDV= 703135153 LenX= 703135153 LenY= 703091448 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523614 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810660. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 5.26D+02 8.56D+00. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 1.88D+02 2.49D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.44D+00 2.23D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 1.52D-03 4.78D-03. 75 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 2.78D-07 6.49D-05. 20 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 4.62D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 4.40D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.437 0.094 227.935 -30.437 0.011 118.125 399.688 0.283 476.403 -63.821 0.089 215.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.900S 2017-12-17T08:40:46.000+01:00 -18.83334 -18.78941 -18.78939 -10.05965 -10.05963 -9.98557 -9.98556 -9.95694 -9.95694 -9.94764 -9.94763 -9.94667 -9.94667 -9.94184 -9.94183 -9.94011 -9.94009 -1.04381 -0.99421 -0.95082 -0.82605 -0.82471 -0.77139 -0.76948 -0.73447 -0.72248 -0.69472 -0.69470 -0.65417 -0.60766 -0.58633 -0.57193 -0.55171 -0.51262 -0.50168 -0.47559 -0.46502 -0.44670 -0.44495 -0.44113 -0.42602 -0.41946 -0.40996 -0.40432 -0.40030 -0.39973 -0.39687 -0.36559 -0.36536 -0.35418 -0.35088 -0.34958 -0.33627 -0.33306 -0.29909 -0.29552 -0.28997 -0.27077 -0.26943 -0.26724 -0.26428 -0.25970 -0.24694 -0.23959 -0.23951 -0.12493 -0.10758 -0.07107 -0.07051 -0.06178 -0.06109 -0.03183 -0.01764 0.02304 0.03762 0.04237 0.04798 0.05124 0.05503 0.05522 0.08011 0.08093 0.09689 0.10625 0.11967 0.11973 0.12149 0.12776 0.14328 0.14516 0.15378 0.16029 0.17845 0.18340 0.19614 0.20267 0.20899 0.22572 0.23367 0.23456 0.24298 0.25611 0.25892 0.26868 0.26918 0.28262 0.29637 0.30617 0.30722 0.31966 0.32591 0.33268 0.33530 0.34220 0.34517 0.34579 0.34684 0.35340 0.35437 0.36142 0.36345 0.37594 0.38319 0.38771 0.39072 0.39369 0.40299 0.40436 0.40945 0.42090 0.42332 0.43368 0.43728 0.43807 0.44188 0.46985 0.47286 0.47313 0.47537 0.48034 0.48715 0.49638 0.53108 0.54208 0.57835 0.58092 0.58758 0.59302 0.59800 0.61366 0.63721 0.66610 0.67793 0.68308 0.69409 0.70600 0.72651 0.72744 0.78171 0.78310 0.82353 0.83796 0.83880 0.86790 0.88011 0.91322 0.91904 0.91927 0.93869 0.94255 0.94583 0.96014 1.00129 1.00240 1.03250 1.07150 1.09792 1.11690 1.13570 1.20665 1.22534 1.23657 1.27413 1.32313 1.42333 1.44682 1.63020 1.65247 1.73261 7.48837 7.66921 22.22960 22.27000 22.44583 22.44637 22.50758 22.50996 22.56140 22.56818 22.62004 22.63306 22.65487 22.66204 22.74117 22.74604 41.48702 41.50466 41.54058 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 Br Br O O O C C C C C C C C C C C C C C H H H H H H H H 0.024086 0.024079 -0.352542 -0.171487 -0.171622 0.251885 0.251915 -0.269995 -0.270038 -0.334599 -0.334505 0.189817 0.189949 -0.189055 -0.189069 -0.206824 -0.206843 -0.185204 -0.185199 0.286030 0.286043 0.276921 0.276915 0.245535 0.245537 0.259136 0.259132 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 Br O O O C C C C C C C C C C C C C C 0.024086 0.024079 -0.352542 -0.171487 -0.171622 0.251885 0.251915 0.016035 0.016005 -0.057678 -0.057590 0.189817 0.189949 -0.189055 -0.189069 0.038711 0.038694 0.073933 0.073933 0.00000 -3.52072510e-04 -5.83728941e-01 7.93890918e-04 2.43437444e+02 9.39948042e-02 2.27934574e+02 -3.04370020e+01 1.10157318e-02 1.18124806e+02 -7.1966 -4.9085 -2.4894 -0.0006 -0.0001 0.0003 9.9364 22.6169 23.5688 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 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 9.8552 22.5726 23.5685 56.8678 69.1725 107.2976 138.3710 158.1372 175.5342 181.4586 182.7873 215.3654 268.8557 283.9915 284.6408 304.7985 356.6058 420.7505 421.5766 449.0587 481.1842 481.3019 512.9121 601.5652 641.4326 650.8205 660.3226 668.3701 697.0468 716.5703 733.5809 783.3331 794.8068 812.9749 817.0885 917.4070 921.6307 941.6538 943.1928 958.3407 974.5685 986.0947 986.7143 1000.1920 1000.2091 1064.7224 1065.3974 1100.9717 1101.1024 1173.0906 1180.4292 1192.7461 1245.9482 1285.6157 1289.1803 1381.8671 1381.8799 1408.2675 1408.7016 1455.2614 1457.6018 1566.8023 1567.4336 1597.8319 1598.2220 1632.2074 1689.9976 3149.5176 3149.5446 3167.1819 3167.2157 3178.9280 3178.9845 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