Gaussian 09 GINC-KIMIK2078 CBGUSER 000262988 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.01649999999984 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4323.inp" -scrdir="/scratch/" chk=000262988.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262988 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 10 4 4 9 7 9 11 8 9 12 10 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 1.9229 1.223 1.223 1.4789 1.4152 1.4187 1.49 1.4152 1.4187 1.49 1.4021 1.4954 1.4021 1.4954 1.106 1.0953 1.106 1.106 1.106 1.0953 1.1011 1.1011 1.0982 1.1011 1.0982 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 9 8 8 9 5 5 10 6 6 10 4 4 5 1 1 7 5 5 5 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 9 9 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 122.067 118.9651 118.9679 119.3044 119.7058 120.9898 119.3036 119.7032 120.9933 118.917 119.0845 121.9985 118.9176 119.0837 121.9988 119.5051 119.5117 120.9832 118.7129 118.713 122.5741 111.386 114.8513 111.3878 106.7806 105.0521 106.7739 111.3877 111.3872 114.8507 105.0526 106.776 106.7775 111.065 111.053 114.777 107.974 105.7714 105.7904 111.0572 114.7772 111.0606 105.7842 107.974 105.7777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 14 14 6 6 6 10 10 10 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 5 6 5 6 10 13 10 13 4 6 4 6 15 16 17 15 16 17 10 14 10 14 4 5 4 5 18 19 20 18 19 20 1 8 1 8 21 22 23 21 22 23 1 7 1 7 24 25 26 24 25 26 -0.0043 179.9932 179.9971 -0.0055 0.027 -179.9839 -179.9705 0.0187 179.9818 -0.0156 -0.0207 179.9819 -121.5083 0.0303 121.5615 58.4942 -179.9672 -58.436 -0.002 -179.9978 179.9944 -0.0014 -179.9945 0.003 0.0091 -179.9935 -121.543 121.5255 -0.0095 58.4534 -58.4781 179.9869 179.9512 -0.027 -0.0376 179.9842 59.8183 -60.3537 179.7244 -120.1929 119.6351 -0.2868 -179.9638 0.0144 0.0318 -179.99 60.1731 -179.9098 -59.9988 -119.8226 0.0945 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5778 NPrTT= 28995 LenC2= 5511 LenP2D= 18928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.78D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00143 0.00185 0.00572 0.00800 0.01455 0.01465 0.01555 0.01659 0.01747 0.01881 0.01907 0.02051 0.02462 0.06689 0.07033 0.07130 0.07159 0.07273 0.07330 0.07385 0.07556 0.09098 0.14306 0.15401 0.15871 0.15890 0.16003 0.16038 0.16064 0.16074 0.16136 0.16208 0.16255 0.16356 0.17152 0.19398 0.21283 0.23180 0.24025 0.24992 0.25564 0.25796 0.27558 0.29665 0.32468 0.32700 0.32809 0.33005 0.33075 0.33123 0.33312 0.33442 0.33518 0.33566 0.33682 0.33829 0.34066 0.34155 0.34495 0.35261 0.36144 0.36911 0.39723 0.42581 0.47508 0.50971 0.55654 0.57594 0.58744 0.70832 0.72575 RFO step: Lambda=-1.40067404D-07. 1 2 3 0.00121292 0.00000115 0.00000000 0.00000111 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.73394 2.44131 2.44076 2.80695 2.69669 2.68325 2.87361 2.69659 2.68332 2.87354 2.68037 2.86606 2.68054 2.86595 2.08927 2.08604 2.07645 2.08923 2.07638 2.08620 2.07675 2.09047 2.08776 2.07676 2.08794 2.09026 2.16118 2.06080 2.06121 2.04989 2.09886 2.13395 2.04999 2.09899 2.13373 2.05331 2.11528 2.11460 2.05322 2.11556 2.11441 2.05119 2.05132 2.18067 2.05190 2.05214 2.17915 1.93552 1.93024 1.96804 1.88045 1.86295 1.88299 1.93570 1.96818 1.93023 1.86313 1.88017 1.88274 1.95857 1.93844 1.93258 1.88734 1.88471 1.85836 1.95885 1.93258 1.93841 1.88437 1.88739 1.85838 -1.02894 2.11288 2.11252 -1.02884 0.01497 -3.12896 -3.09409 0.04517 3.13454 -0.00730 -0.04030 3.10105 -1.21441 0.87069 2.98071 1.96134 -2.23676 -0.12673 0.01442 -3.12885 -3.09465 0.04527 3.13345 -0.00789 -0.04136 3.10048 -1.20954 2.98511 0.87531 1.96618 -0.12235 -2.23215 3.13200 -0.00851 -0.00726 3.13542 0.10328 -2.01161 2.21067 -3.04073 1.12756 -0.93334 3.13594 -0.00673 -0.00398 3.13653 0.09142 2.19856 -2.02372 -3.05191 -0.94476 1.11614 -0.00001 -0.00008 0.00013 -0.00006 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00007 -0.00006 -0.00004 0.00004 0.00000 -0.00003 0.00008 -0.00005 0.00002 0.00008 -0.00010 -0.00004 0.00000 0.00004 0.00007 -0.00008 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00004 -0.00002 0.00005 -0.00001 -0.00005 -0.00005 0.00001 0.00004 -0.00004 0.00008 -0.00003 -0.00004 0.00021 -0.00017 -0.00003 0.00021 -0.00018 -0.00004 -0.00005 0.00009 -0.00002 -0.00005 0.00007 -0.00011 0.00004 0.00011 -0.00014 0.00010 0.00000 -0.00007 0.00004 0.00006 0.00002 -0.00005 0.00000 0.00015 0.00000 -0.00011 0.00002 -0.00006 0.00000 0.00008 -0.00010 -0.00001 -0.00001 0.00007 -0.00003 -0.00068 -0.00069 -0.00068 -0.00070 -0.00006 -0.00009 -0.00007 -0.00011 -0.00001 0.00001 0.00001 0.00002 0.00202 0.00181 0.00191 0.00201 0.00179 0.00189 0.00000 -0.00010 -0.00015 -0.00025 0.00004 0.00002 0.00019 0.00018 0.00060 0.00060 0.00053 0.00045 0.00044 0.00038 0.00019 0.00008 0.00023 0.00011 -0.00179 -0.00192 -0.00185 -0.00182 -0.00196 -0.00188 -0.00016 -0.00005 -0.00007 0.00004 -0.00208 -0.00211 -0.00222 -0.00217 -0.00220 -0.00232 -0.00005 -0.00008 0.00011 -0.00007 -0.00005 0.00002 -0.00005 0.00004 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00002 -0.00009 0.00007 0.00002 0.00004 -0.00005 0.00004 0.00007 -0.00011 -0.00008 -0.00006 0.00013 -0.00002 0.00004 -0.00002 0.00009 -0.00003 -0.00006 -0.00006 0.00004 0.00002 0.00018 -0.00013 -0.00005 0.00004 0.00013 0.00007 -0.00007 -0.00003 -0.00016 -0.00006 0.00003 0.00009 -0.00005 -0.00003 0.00001 -0.00004 0.00009 0.00007 -0.00009 -0.00008 0.00004 -0.00008 0.00001 0.00006 0.00010 -0.00009 -0.00001 -0.00030 -0.00046 -0.00028 -0.00044 -0.00005 -0.00005 -0.00017 -0.00017 -0.00033 -0.00016 -0.00020 -0.00003 0.00013 0.00016 0.00010 0.00000 0.00003 -0.00003 0.00004 -0.00013 0.00004 -0.00013 0.00033 0.00016 0.00033 0.00016 0.00157 0.00165 0.00156 0.00157 0.00166 0.00156 0.00057 0.00026 0.00057 0.00026 -0.00021 -0.00013 -0.00029 -0.00021 -0.00013 -0.00028 -0.00057 -0.00026 -0.00040 -0.00009 0.00178 0.00187 0.00191 0.00160 0.00169 0.00172 -0.00004 -0.00011 0.00015 -0.00010 -0.00004 0.00002 -0.00007 0.00002 -0.00002 0.00000 0.00008 -0.00003 -0.00002 0.00002 0.00003 0.00005 -0.00006 0.00003 -0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00005 0.00005 0.00007 0.00003 -0.00010 -0.00001 0.00007 -0.00006 -0.00012 0.00003 0.00010 -0.00006 0.00025 -0.00019 0.00006 0.00018 -0.00024 -0.00010 -0.00001 0.00011 0.00016 -0.00018 0.00002 -0.00007 0.00017 0.00018 -0.00020 0.00007 -0.00016 -0.00013 0.00007 0.00015 -0.00003 -0.00007 0.00000 0.00011 0.00008 -0.00004 -0.00007 -0.00014 0.00004 0.00000 -0.00008 0.00006 0.00009 -0.00002 -0.00005 -0.00098 -0.00115 -0.00096 -0.00113 -0.00011 -0.00013 -0.00024 -0.00027 -0.00034 -0.00016 -0.00019 -0.00001 0.00216 0.00197 0.00200 0.00201 0.00182 0.00186 0.00004 -0.00023 -0.00011 -0.00038 0.00037 0.00019 0.00052 0.00034 0.00217 0.00225 0.00209 0.00202 0.00210 0.00194 0.00077 0.00035 0.00079 0.00037 -0.00200 -0.00206 -0.00213 -0.00203 -0.00208 -0.00216 -0.00073 -0.00031 -0.00047 -0.00004 -0.00030 -0.00024 -0.00031 -0.00058 -0.00052 -0.00059 3.73391 2.44120 2.44091 2.80685 2.69665 2.68326 2.87354 2.69661 2.68330 2.87353 2.68045 2.86603 2.68052 2.86597 2.08929 2.08609 2.07640 2.08926 2.07635 2.08620 2.07676 2.09044 2.08774 2.07673 2.08789 2.09032 2.16125 2.06083 2.06111 2.04989 2.09893 2.13389 2.04987 2.09901 2.13383 2.05325 2.11553 2.11441 2.05327 2.11574 2.11417 2.05110 2.05131 2.18078 2.05205 2.05197 2.17917 1.93545 1.93041 1.96821 1.88025 1.86302 1.88283 1.93556 1.96826 1.93038 1.86311 1.88009 1.88275 1.95868 1.93852 1.93254 1.88727 1.88458 1.85840 1.95885 1.93250 1.93847 1.88446 1.88737 1.85833 -1.02992 2.11173 2.11156 -1.02997 0.01486 -3.12910 -3.09433 0.04490 3.13420 -0.00746 -0.04049 3.10104 -1.21225 0.87265 2.98272 1.96335 -2.23494 -0.12488 0.01446 -3.12908 -3.09476 0.04489 3.13383 -0.00770 -0.04084 3.10082 -1.20737 2.98736 0.87740 1.96820 -0.12025 -2.23021 3.13276 -0.00817 -0.00646 3.13579 0.10128 -2.01367 2.20854 -3.04276 1.12548 -0.93550 3.13521 -0.00705 -0.00444 3.13649 0.09112 2.19832 -2.02403 -3.05248 -0.94528 1.11555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000028 0.005008 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 10 4 4 9 7 9 11 8 9 12 10 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 1.9759 1.2919 1.2916 1.4854 1.427 1.4199 1.5206 1.427 1.42 1.5206 1.4184 1.5167 1.4185 1.5166 1.1056 1.1039 1.0988 1.1056 1.0988 1.104 1.099 1.1062 1.1048 1.099 1.1049 1.1061 -DE/DX = 0.0|-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 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 2 2 3 7 7 9 8 8 9 5 5 10 6 6 10 4 4 5 1 1 7 5 5 5 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 9 9 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 123.8266 118.0751 118.0984 117.4503 120.2557 122.2665 117.4555 120.2632 122.2538 117.6458 121.1966 121.1574 117.6406 121.2129 121.1465 117.5248 117.5319 124.9433 117.5649 117.5791 124.8559 110.897 110.5947 112.7602 107.7418 106.7391 107.8873 110.9073 112.7687 110.5942 106.7497 107.7257 107.8732 112.2178 111.0643 110.7287 108.1366 107.9861 106.4762 112.2337 110.7288 111.0629 107.9662 108.1397 106.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 3 3 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 14 14 6 6 6 10 10 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 5 6 5 6 10 13 10 13 4 6 4 6 15 16 17 15 16 17 10 14 10 14 4 5 4 5 18 19 20 18 19 20 1 8 1 8 21 22 23 21 22 23 1 7 1 7 24 25 26 24 25 -58.9541 121.059 121.0387 -58.9482 0.8576 -179.2764 -177.2781 2.5879 179.5956 -0.4185 -2.3088 177.677 -69.5803 49.8867 170.7823 112.3763 -128.1567 -7.2611 0.8259 -179.2699 -177.3103 2.5938 179.5337 -0.4521 -2.3698 177.6444 -69.3017 171.0344 50.1515 112.6539 -7.01 -127.8929 179.4502 -0.4876 -0.4159 179.6463 5.9175 -115.2568 126.6622 -174.2211 64.6045 -53.4764 179.6763 -0.3858 -0.2278 179.71 5.238 125.9682 -115.9505 -174.8613 -54.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.01649999999984 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865484 0.000000 6.865622 2.140081 0.000000 6.189338 1.223038 1.223040 0.000000 4.197310 2.774843 3.603452 2.503356 0.000000 4.197318 3.603494 2.775039 2.503446 2.469403 0.000000 2.872896 4.188163 4.775433 3.797469 1.415173 2.841791 0.000000 2.872896 4.775407 4.188357 3.797527 2.841779 1.415178 2.459307 0.000000 4.710402 2.331306 2.331342 1.478936 1.418731 1.418739 2.445587 2.445588 0.000000 1.922860 4.975166 4.975285 4.266478 2.426379 2.426387 1.402055 1.402052 2.787542 0.000000 5.378341 2.506316 4.137257 2.914287 1.489968 3.836991 2.512468 4.331726 2.531717 3.791403 0.000000 5.378311 4.137488 2.506711 2.914522 3.837021 1.489971 4.331742 2.512443 2.531771 3.791389 5.063007 0.000000 3.146168 5.129943 6.096147 5.012105 2.509257 4.337147 1.495405 3.833992 3.810207 2.534561 2.880463 5.827113 0.000000 3.146175 6.096160 5.130193 5.012190 4.337133 2.509250 3.833994 1.495404 3.810203 2.534561 5.827096 2.880392 5.067795 0.000000 6.076126 2.244587 4.030153 2.867835 2.155238 4.192000 3.259809 4.847864 2.848641 4.449688 1.106000 5.265829 3.655395 6.316167 0.000000 5.345504 3.561192 5.227542 4.005292 2.188917 4.657217 2.661985 4.890334 3.474330 4.059237 1.095288 5.987181 2.411449 6.363515 1.767022 0.000000 6.075943 2.244328 4.029568 2.867365 2.155267 4.191614 3.260142 4.847644 2.848292 4.449690 1.106008 5.265263 3.656173 6.315880 1.755516 1.766952 0.000000 6.075913 4.030085 2.244778 2.867783 4.191793 2.155268 4.847812 3.260013 2.848471 4.449710 5.265405 1.106006 6.316115 3.655810 5.521269 6.240234 5.234140 0.000000 6.076119 4.030266 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0.34569 -0.24420 -0.50501 -0.31400 -0.35928 0.01402 -0.04282 -0.03421 0.01433 -0.00348 0.00180 0.00374 -0.00072 -0.00115 -0.00115 0.00077 -0.00234 0.00128 0.00144 0.00156 -0.00251 0.00007 0.00019 0.00011 0.00081 -0.00004 0.00000 0.00111 -0.00075 -0.00037 0.00269 0.00192 0.00016 0.00040 -0.00238 -0.00089 -0.01329 -0.00493 -0.00452 -0.00106 -0.00114 0.00650 0.01191 -0.01077 0.01633 -0.01632 -0.02772 0.00160 0.00793 -0.01094 0.00621 -0.02564 0.05907 -0.07830 0.01674 0.03027 0.03064 -0.05448 0.05931 0.05552 0.02124 -0.05149 -0.02004 -0.08655 0.04339 -0.01845 0.00470 -0.02637 -0.00979 0.03909 0.07994 0.01468 -0.00369 -0.16907 -0.00682 0.04091 -0.12836 -0.05556 -0.14583 0.32183 0.13305 0.39739 -0.74710 -0.14036 0.74278 -0.27670 -0.40876 0.85310 0.79220 -0.93035 -0.08278 -0.05780 0.33516 -0.12407 -0.85347 0.49659 0.32004 -0.15617 -0.32122 -0.22793 -0.38699 -0.58847 -0.01784 0.49686 0.57675 0.00393 -0.20883 -0.26972 -0.00091 0.28912 0.09771 0.00465 -0.16692 -0.33809 0.15017 0.16863 -0.17662 0.41479 0.21558 -0.14085 -0.17020 0.06574 0.31336 -0.37306 -0.02866 0.26312 -0.43388 -0.51396 -0.29093 0.04275 0.71783 0.11282 -0.09563 0.12295 -0.09460 0.11381 -0.09956 0.40019 0.08393 0.28708 0.32250 -0.04773 -0.00971 0.15525 -0.63812 -0.69163 0.73397 0.65044 0.78964 -0.13087 -0.23918 -0.75368 -1.02664 0.00848 1.01011 0.57996 -0.32563 -0.52311 0.93417 1.01978 -1.04801 -0.14754 0.40309 -0.26198 -0.52263 -0.10251 0.21997 0.38799 0.30045 0.35377 0.16103 0.11005 0.46201 -0.05500 0.00180 -0.01996 -0.08579 0.03196 0.09506 0.01286 -0.02662 0.02399 -0.06075 -0.00570 -0.01705 0.00894 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.21330 0.79689 0.94355 1.38117 1.34664 0.17966 0.52192 0.54286 0.00946 0.02248 0.01738 1.13258 0.85893 0.97926 0.91391 1.26953 1.04094 1.04898 0.37319 0.20265 0.36689 1.13258 0.85893 0.97926 0.91390 1.26947 1.04100 1.04898 0.37315 0.20271 0.36689 1.15950 0.83052 0.89891 0.56966 1.02850 0.96648 0.98687 0.20297 0.01821 0.30054 1.17436 0.81381 0.75710 0.40348 0.91910 0.91707 0.75782 -0.03135 -0.12294 0.19487 1.17436 0.81381 0.75710 0.40348 0.91909 0.91707 0.75783 -0.03140 -0.12295 0.19486 1.17433 0.81388 0.75322 0.36467 0.91109 0.91060 0.78741 -0.32131 -0.10450 0.19144 1.17433 0.81388 0.75323 0.36467 0.91109 0.91060 0.78742 -0.32133 -0.10449 0.19145 1.17429 0.81378 0.75137 0.43202 0.77152 0.95844 0.86960 0.00717 -0.06043 0.23030 1.17448 0.81371 0.73621 0.82850 0.76421 0.96281 0.82285 -0.05248 0.49152 0.29791 1.17414 0.81423 0.72233 0.73460 0.94042 0.88155 0.93060 0.20360 0.17968 0.25245 1.17414 0.81423 0.72233 0.73460 0.94042 0.88154 0.93060 0.20361 0.17967 0.25246 1.17413 0.81424 0.72052 0.73605 0.93869 0.88889 0.92780 0.26136 0.17699 0.21776 1.17413 0.81424 0.72052 0.73605 0.93869 0.88889 0.92780 0.26137 0.17699 0.21775 0.50351 0.23769 0.51786 0.23383 0.50351 0.23766 0.50351 0.23767 0.50351 0.23769 0.51786 0.23382 0.50929 0.24521 0.50924 0.24504 0.50865 0.24489 0.50926 0.24510 0.50865 0.24489 0.50927 0.24516 3.1255 -0.0003 -0.0006 3.1255 -107.9349 -82.5235 -91.5521 -0.0001 0.0013 -0.0010 -13.9314 11.4800 2.4514 -0.0001 0.0013 -0.0010 -56.1818 -0.0096 0.0858 -24.3549 -0.0016 0.0402 -47.4023 -0.0019 0.0362 -0.0007 -2996.2446 -1505.2527 -124.8919 0.0088 0.1861 0.0135 0.0676 0.1343 0.0310 -739.8058 -492.6940 -272.7867 0.0263 0.0371 0.0034 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 0 246.01649999999984 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.904633 0.000000 6.903249 2.279241 0.000000 6.201073 1.291886 1.291595 0.000000 4.250165 2.994074 3.453272 2.484320 0.000000 4.250298 3.453512 2.994398 2.484446 2.518341 0.000000 2.917180 4.339148 4.671222 3.783600 1.427029 2.892868 0.000000 2.917462 4.671569 4.339164 3.783678 2.892974 1.426975 2.514689 0.000000 4.715702 2.383591 2.383636 1.485371 1.419913 1.419951 2.433247 2.433300 0.000000 1.975918 4.966063 4.965644 4.225157 2.434465 2.434428 1.418392 1.418481 2.739786 0.000000 5.466902 2.989893 3.845158 2.918801 1.520646 3.907827 2.556470 4.412851 2.575639 3.838136 0.000000 5.467345 3.845123 2.990476 2.918722 3.907669 1.520611 4.412699 2.556488 2.575483 3.838173 5.146596 0.000000 3.150327 5.422766 5.959266 5.049163 2.564911 4.409042 1.516653 3.891478 3.841954 2.556972 2.979440 5.928714 0.000000 3.150510 5.959818 5.423050 5.049388 4.409087 2.565020 3.891314 1.516597 3.842067 2.556862 5.928807 2.979882 5.107138 0.000000 5.731421 3.293062 4.658945 3.577993 2.175785 4.527204 2.938693 4.940528 3.255402 4.255559 1.105592 5.765175 3.055091 6.433723 0.000000 5.546458 3.988034 4.482168 3.766350 2.170682 4.571855 2.802156 4.897456 3.339926 4.139807 1.103887 5.871857 2.819771 6.378882 1.784576 0.000000 6.385667 2.376248 3.243337 2.459709 2.193768 4.130507 3.480346 4.933036 2.713864 4.622235 1.098812 5.126158 4.064693 6.429441 1.769041 1.780750 0.000000 5.728496 4.661567 3.297554 3.580815 4.528628 2.175871 4.940692 2.936910 3.257082 4.254334 5.767617 1.105575 6.433990 3.051755 6.512483 6.352298 5.729278 0.000000 6.386574 3.243891 2.374768 2.459097 4.130195 2.193812 4.932961 3.480623 2.713496 4.622515 5.125855 1.098775 6.429378 4.065479 5.726553 5.930910 4.882098 1.769118 0.000000 5.550055 4.479121 3.987172 3.764206 4.570624 2.170707 4.897218 2.803854 3.338522 4.141083 5.870113 1.103970 6.378704 2.823726 6.347554 6.655558 5.929598 1.784446 1.780627 0.000000 4.246011 5.235662 6.000951 5.053426 2.681567 4.947875 2.183683 4.694590 4.090779 3.474689 2.489269 6.441808 1.098971 6.023740 2.367880 2.195399 3.567169 7.005490 6.782309 6.962776 0.000000 3.086821 6.221888 6.439941 5.693018 3.266750 4.912831 2.174860 4.259129 4.464096 2.911480 3.668562 6.415532 1.106232 5.332009 3.926657 3.227602 4.701114 6.756463 6.991408 6.921884 1.785595 0.000000 2.924755 6.022052 6.755891 5.753812 3.327126 4.895114 2.169546 4.196892 4.496537 2.832997 3.813966 6.380330 1.104793 5.239900 3.641107 3.795546 4.901892 6.955677 6.941850 6.658977 1.782729 1.771317 0.000000 4.246786 5.999568 5.238172 5.053639 4.948384 2.681564 4.695061 2.183831 4.091051 3.475165 6.442567 2.488738 6.024478 1.098973 7.003643 6.965715 6.783227 2.367245 3.566501 2.194571 6.871775 6.280127 6.227578 0.000000 2.932696 6.753390 6.015391 5.749578 4.895343 3.323569 4.199889 2.169571 4.494070 2.836942 6.380547 3.807858 5.245079 1.104890 6.957759 6.659414 6.939814 3.628761 4.895354 3.794947 6.232751 5.239727 5.408320 1.782584 0.000000 3.078667 6.446014 6.227241 5.698089 4.912432 3.270943 4.255278 2.174709 4.466930 2.906810 6.415035 3.676822 5.326145 1.106120 6.755769 6.919081 6.992946 3.929600 4.711110 3.241234 6.272790 5.634846 5.228352 1.785542 1.771316 0.000000 0.9303704 0.3193363 0.2461633 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5778 NPrTT= 28995 LenC2= 5497 LenP2D= 18805. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 2.32D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.557504699379 -605.591436123725 -0.033931424346 -605.934800743390 -0.343364619665 -605.958058943377 -0.023258199987 -605.970163474701 -0.012104531324 -605.972358862241 -0.002195387540 -605.972474297904 -0.000115435663 -605.972490485385 -0.000016187481 -605.972490695050 -0.000000209665 -605.972491449558 -0.000000754508 -605.972491504202 -0.000000054644 -605.972491506610 -0.000000002408 -605.972491506693 -0.000000000083 -605.972491506692 0.000000000001 -605.972491506690 0.000000000002 -605.972491507 15 5.952220925656e+02 -3.170129332164e+03 1.087768592842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 402653184 MDV= 308767568 LenX= 308767568 LenY= 308739902 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.22968039e+00 -1.11442400e-04 -2.41344601e-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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018544983 0.000000012 -0.000011442 -0.047589704 0.080823829 0.000007617 -0.047576937 -0.080839084 0.000006665 0.067212476 -0.000013341 -0.000011944 -0.004254704 -0.000606641 0.000016946 -0.004256016 0.000609656 0.000012328 0.000445119 0.005382172 0.000014066 0.000439591 -0.005382941 -0.000003872 0.016631040 -0.000003445 -0.000007672 -0.005039946 0.000002933 0.000009792 -0.008753145 0.021910544 -0.000020486 -0.008771146 -0.021895271 -0.000004136 0.008034819 0.013453758 0.000078672 0.008037059 -0.013453023 0.000029280 0.000687429 0.000666297 -0.002173723 0.006525903 -0.001173459 -0.000011278 0.000694626 0.000657635 0.002180932 0.000689161 -0.000655535 0.002178789 0.000684498 -0.000657832 -0.002175243 0.006520766 0.001174275 -0.000003690 -0.002128496 0.002973446 0.001163998 -0.002120468 0.003013346 -0.001230757 -0.000204834 -0.004576945 -0.000016297 -0.002122375 -0.003000941 -0.001209313 -0.000204344 0.004577146 -0.000005615 -0.002125356 -0.002986591 0.001186385 0.080839084 0.017784596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.002044521521 -606.002229756236 -0.000185234715 -606.002219484291 0.000010271945 -606.002229884977 -0.000010400686 -606.002230322675 -0.000000437698 -606.002230365628 -0.000000042953 -606.002230367900 -0.000000002273 -606.002230367944 -0.000000000043 -606.002230367971 -0.000000000027 -606.002230367974 -0.000000000004 -606.002230368 10 5.942568443050e+02 -3.138618555569e+03 1.072538574260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 402653184 MDV= 308767568 LenX= 308767568 LenY= 308739902 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= 13695 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807803 -18.807736 -14.213393 -9.974766 -9.972367 -9.949991 -9.949971 -9.945382 -9.945369 -9.907562 -9.907558 -9.906880 -9.906872 -1.114619 -0.958314 -0.830707 -0.779195 -0.753860 -0.728461 -0.681928 -0.673030 -0.656836 -0.605306 -0.603895 -0.533763 -0.526386 -0.494120 -0.478707 -0.453632 -0.436428 -0.427626 -0.411070 -0.393563 -0.391412 -0.383324 -0.378203 -0.377334 -0.371612 -0.355856 -0.351879 -0.351762 -0.333033 -0.324061 -0.321704 -0.289368 -0.273395 -0.262343 -0.257659 -0.251231 -0.229246 -0.224577 -0.137149 -0.059037 -0.058791 -0.056847 0.025239 0.038232 0.040355 0.058371 0.059710 0.085485 0.089836 0.104872 0.118648 0.123345 0.131558 0.138169 0.143116 0.146121 0.150248 0.155977 0.156352 0.162323 0.184754 0.185530 0.194739 0.199170 0.223227 0.234029 0.236988 0.240125 0.244499 0.245006 0.267797 0.268810 0.283918 0.295548 0.300173 0.304852 0.315176 0.319059 0.336978 0.340711 0.369203 0.378585 0.381351 0.388834 0.389508 0.410815 0.414863 0.421398 0.422795 0.433550 0.453266 0.454775 0.466156 0.475631 0.478991 0.529338 0.535393 0.536566 0.567901 0.588316 0.605167 0.608236 0.621453 0.627849 0.693600 0.718530 0.737141 0.746284 0.767998 0.824175 0.826754 0.854253 0.855836 0.916876 0.918682 0.931851 0.965135 0.979290 1.013613 1.023205 1.051742 1.070599 1.086922 1.106667 1.126263 1.128927 1.142121 1.150424 1.167641 1.191112 1.192878 1.254762 1.320802 1.336424 1.359861 1.362006 1.610232 1.694563 8.084428 22.273043 22.559000 22.567943 22.612440 22.622920 22.626083 22.637585 22.676354 22.695643 22.832487 31.325251 41.465373 41.525478 29.116595 29.116713 22.047017 15.955447 15.952998 15.954113 15.956057 15.954545 15.955379 15.955272 15.955438 15.954833 15.955522 2.496034 2.832042 1.469859 1.187967 1.492943 1.346592 1.429704 1.464457 1.557658 1.503216 1.755923 1.508165 2.103134 1.329814 1.993584 2.216071 1.955991 1.196750 0.925284 0.922651 1.229098 1.223243 1.325868 0.970077 0.982976 1.217842 1.098062 1.190540 1.353246 1.223289 1.288938 1.000574 2.462254 0.796498 2.379992 1.855004 1.251684 1.761466 2.712903 1.651366 1.489348 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105.849127 105.840552 5.942568443050D+02 PT9661.100S Wed Mar 7 01:49:03 2018 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 Br O O N C C C C C C C C C C H H H H H H H H H H H H 0.024696 -0.186866 -0.186863 0.037846 0.216676 0.216745 0.519166 0.519180 0.051942 -0.839703 -0.833590 -0.833599 -0.856428 -0.856439 0.258799 0.248308 0.258833 0.258823 0.258804 0.248318 0.245500 0.245714 0.246461 0.245644 0.246464 0.245570 0.00000 -9.94999 -9.94997 -9.94538 -9.94537 -9.90756 -9.90756 -9.90688 -9.90687 -1.11462 -0.95831 -0.83071 -0.77919 -0.75386 -0.72846 -0.68193 -0.67303 -0.65684 -0.60531 -0.60389 -0.53376 -0.52639 -0.49412 -0.47871 -0.45363 -0.43643 -0.42763 -0.41107 -0.39356 -0.39141 -0.38332 -0.37820 -0.37733 -0.37161 -0.35586 -0.35188 -0.35176 -0.33303 -0.32406 -0.32170 -0.28937 -0.27340 -0.26234 -0.25766 -0.25123 -0.22925 -0.22458 -0.13715 -0.05904 -0.05879 -0.05685 0.02524 0.03823 0.04036 0.05837 0.05971 0.08548 0.08984 0.10487 0.11865 0.12334 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0.03824 0.03896 -0.01775 -0.05988 0.02924 -0.02696 0.00298 0.03236 -0.01099 0.02899 -0.07968 0.03751 -0.01066 0.08765 -0.08104 0.13272 -0.21202 0.13850 -0.14567 -0.00259 0.29500 -0.14555 -0.17198 -0.40478 0.65136 -0.27103 -0.20286 0.70288 0.35258 0.09707 0.43161 1.20336 -0.23714 0.54666 0.52296 0.84347 0.62226 0.45487 0.12954 -0.32136 0.78192 -0.07525 0.37319 -0.35120 -0.15803 0.26371 -0.18798 0.42845 -0.08813 -0.25437 0.28114 0.12290 -0.27732 -0.10673 0.20299 0.10741 0.03806 -0.02825 0.48287 0.25628 0.35742 0.01154 0.07833 0.01043 0.18911 -0.00134 -0.56069 -0.20189 -0.60341 -0.00382 -0.59802 0.06164 -0.00675 0.06797 -0.15468 -0.35648 -0.04403 0.09012 0.26741 -0.22022 -0.14314 0.06260 -0.06420 0.04804 0.08037 0.21532 0.41089 -1.12380 -0.70114 -0.36606 1.11266 -0.28871 -0.29130 0.97518 -0.82307 0.51136 -0.24606 0.27571 0.90031 0.17238 1.13011 0.50061 0.51217 0.81884 -0.36312 0.71855 0.39488 0.05877 -0.39976 0.18599 -0.03914 0.08282 0.07548 -0.05370 0.02181 -0.02066 -0.04563 -0.05380 -0.07191 -0.08196 0.00106 -0.03876 0.05583 0.00154 -0.00129 0.00709 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21414 0.78596 0.93823 1.38067 1.34109 0.19049 0.50980 0.55836 0.01039 0.03176 0.02447 1.13278 0.85879 0.99267 0.93580 1.27282 1.01562 0.99062 0.39455 0.32795 0.26426 1.13278 0.85879 0.99266 0.93572 1.27380 1.01570 0.98975 0.39497 0.32793 0.26363 1.15967 0.83050 0.88940 0.68327 1.00863 0.95599 0.93913 0.17845 0.27015 0.11062 1.17439 0.81386 0.75321 0.43927 0.90719 0.89825 0.77090 -0.10044 -0.03333 0.21851 1.17439 0.81386 0.75321 0.43924 0.90719 0.89825 0.77096 -0.10060 -0.03317 0.21865 1.17438 0.81390 0.75263 0.40679 0.90315 0.90183 0.77967 -0.23726 -0.16283 0.19176 1.17438 0.81390 0.75262 0.40686 0.90317 0.90182 0.77969 -0.23706 -0.16335 0.19188 1.17435 0.81377 0.75826 0.40571 0.75160 0.95256 0.87524 -0.03057 0.01993 0.21673 1.17453 0.81373 0.73759 0.80631 0.73564 0.95128 0.83185 -0.00713 0.29205 0.28721 1.17416 0.81429 0.72098 0.73774 0.93265 0.87732 0.93036 0.24349 0.17832 0.21281 1.17416 0.81429 0.72097 0.73774 0.93272 0.87733 0.93031 0.24397 0.17835 0.21241 1.17416 0.81426 0.71954 0.75468 0.92622 0.88270 0.93203 0.23476 0.17900 0.23823 1.17416 0.81426 0.71953 0.75474 0.92616 0.88275 0.93208 0.23490 0.17915 0.23806 0.50608 0.24449 0.50895 0.25718 0.51049 0.23362 0.50610 0.24459 0.51051 0.23352 0.50890 0.25725 0.51412 0.23170 0.50536 0.23390 0.50563 0.23312 0.51413 0.23166 0.50560 0.23298 0.50540 0.23387 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 Br O O N C C C C C C C C C C H H H H H H H H H H H H 0.014641 -0.185873 -0.185724 -0.025805 0.158175 0.158033 0.475981 0.476092 0.062428 -0.623062 -0.822117 -0.822250 -0.855584 -0.855811 0.249438 0.233877 0.255887 0.249316 0.255978 0.233850 0.254175 0.260741 0.261254 0.254208 0.261425 0.260729 0.00000 1.17871156e+00 -8.25910763e-05 1.81116293e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9960 -0.0002 0.0046 2.9960 -107.4457 -77.6820 -96.1226 -0.0016 -0.0142 -1.5623 -13.6956 16.0681 -2.3725 -0.0016 -0.0142 -1.5623 -66.4101 -0.0356 0.2057 -34.0965 -0.0250 0.1077 -30.3623 0.0126 0.0643 6.1254 -3030.8942 -1456.5421 -195.2666 -0.0135 -0.8510 -0.0955 -28.8538 -0.9305 -33.8061 -713.5879 -540.6483 -280.5307 -28.9997 -0.3235 -0.1163 0 -606.0022304 4.721E-9 3.879E-5 -10.1823376,11.9462532,-1.7639157,-0.0011712,-0.0105905,-1.161516 C01 [X(C10H12Br1N1O2)] 1.1787116 -0.0000826 0.0018112 @ -0.000011507 -0.000040585 0.000017818 0.000044183 -0.000028532 -0.000055347 -0.000043396 -0.000064059 -0.000111906 0.000060524 0.000110724 0.000188946 0.000006269 0.000020287 0.000009394 -0.000043552 -0.000015929 0.000019695 -0.000074143 0.000057875 0.000010375 -0.000024159 0.000012435 -0.000028467 -0.000019890 -0.000005216 -0.000026741 0.000051836 -0.000015459 -0.000024081 -0.000021342 -0.000077397 -0.000016697 0.000000515 0.000002222 0.000046119 0.000044441 -0.000043872 -0.000009957 0.000043847 0.000003195 -0.000025636 0.000011695 0.000012636 0.000004352 -0.000028440 0.000017448 -0.000000573 0.000012318 0.000015264 -0.000007522 0.000001942 0.000001321 -0.000010834 0.000006137 -0.000007388 -0.000004492 -0.000023634 0.000000475 -0.000011228 0.000017534 0.000008348 0.000005090 -0.000001284 0.000009647 0.000003554 -0.000023463 0.000009243 -0.000007986 0.000007693 0.000013801 -0.000000735 -0.000007638 0.000016539 0.000021438 0.000013515 -0.000013024 0.000015422 246.01649999999984 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000262988 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.01649999999984 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4696.inp" -scrdir="/scratch/" chk=000262988-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262988 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000188 0.000040 0.030836 0.006753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.8208996312 165 379 165 51 51 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 26 26 26 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 0 246.01649999999984 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.904633 0.000000 6.903249 2.279240 0.000000 6.201073 1.291885 1.291596 0.000000 4.250164 2.994074 3.453272 2.484320 0.000000 4.250298 3.453512 2.994398 2.484446 2.518340 0.000000 2.917180 4.339148 4.671223 3.783601 1.427030 2.892868 0.000000 2.917462 4.671569 4.339165 3.783679 2.892974 1.426976 2.514688 0.000000 4.715702 2.383590 2.383637 1.485372 1.419912 1.419951 2.433247 2.433300 0.000000 1.975918 4.966063 4.965644 4.225158 2.434465 2.434428 1.418392 1.418481 2.739786 0.000000 5.466901 2.989894 3.845158 2.918801 1.520646 3.907827 2.556470 4.412850 2.575639 3.838137 0.000000 5.467345 3.845122 2.990476 2.918722 3.907668 1.520610 4.412698 2.556489 2.575483 3.838173 5.146596 0.000000 3.150327 5.422767 5.959266 5.049163 2.564912 4.409043 1.516653 3.891478 3.841954 2.556973 2.979440 5.928715 0.000000 3.150510 5.959818 5.423050 5.049388 4.409087 2.565020 3.891313 1.516597 3.842067 2.556862 5.928807 2.979882 5.107138 0.000000 5.731420 3.293062 4.658945 3.577993 2.175786 4.527204 2.938693 4.940527 3.255401 4.255559 1.105592 5.765174 3.055091 6.433723 0.000000 5.546457 3.988034 4.482168 3.766350 2.170682 4.571854 2.802156 4.897455 3.339925 4.139807 1.103887 5.871857 2.819771 6.378882 1.784576 0.000000 6.385666 2.376248 3.243337 2.459709 2.193767 4.130507 3.480346 4.933036 2.713864 4.622235 1.098812 5.126158 4.064692 6.429441 1.769040 1.780749 0.000000 5.728495 4.661566 3.297555 3.580815 4.528628 2.175871 4.940691 2.936911 3.257082 4.254334 5.767617 1.105576 6.433990 3.051754 6.512482 6.352298 5.729277 0.000000 6.386574 3.243890 2.374768 2.459097 4.130194 2.193811 4.932960 3.480623 2.713496 4.622515 5.125855 1.098775 6.429378 4.065480 5.726552 5.930909 4.882098 1.769119 0.000000 5.550055 4.479121 3.987172 3.764206 4.570623 2.170707 4.897217 2.803855 3.338522 4.141082 5.870112 1.103970 6.378704 2.823726 6.347554 6.655558 5.929598 1.784447 1.780628 0.000000 4.246010 5.235662 6.000951 5.053426 2.681567 4.947875 2.183683 4.694590 4.090779 3.474689 2.489269 6.441807 1.098970 6.023740 2.367880 2.195399 3.567169 7.005489 6.782308 6.962776 0.000000 3.086820 6.221888 6.439942 5.693018 3.266750 4.912831 2.174860 4.259129 4.464096 2.911480 3.668562 6.415532 1.106231 5.332009 3.926658 3.227602 4.701114 6.756463 6.991407 6.921883 1.785595 0.000000 2.924754 6.022052 6.755892 5.753813 3.327127 4.895115 2.169546 4.196891 4.496537 2.832998 3.813966 6.380330 1.104793 5.239900 3.641108 3.795546 4.901892 6.955677 6.941850 6.658976 1.782729 1.771317 0.000000 4.246786 5.999568 5.238173 5.053640 4.948384 2.681565 4.695060 2.183832 4.091051 3.475165 6.442567 2.488738 6.024479 1.098973 7.003643 6.965715 6.783227 2.367245 3.566502 2.194570 6.871775 6.280127 6.227578 0.000000 2.932696 6.753390 6.015392 5.749579 4.895343 3.323569 4.199888 2.169572 4.494070 2.836941 6.380547 3.807859 5.245079 1.104890 6.957759 6.659413 6.939814 3.628761 4.895355 3.794947 6.232750 5.239726 5.408319 1.782585 0.000000 3.078668 6.446014 6.227242 5.698089 4.912433 3.270943 4.255277 2.174709 4.466930 2.906810 6.415036 3.676822 5.326146 1.106121 6.755769 6.919081 6.992946 3.929600 4.711110 3.241233 6.272790 5.634845 5.228352 1.785542 1.771316 0.000000 C10H12BrNO2 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 0 246.01649999999984 AuxInfo=1/0/N:13,14,11,12,7,8,5,6,10,9,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:26BrO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s4s5s6;s1s7s8;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9303704 0.3193363 0.2461633 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= 5778 NPrTT= 28995 LenC2= 5497 LenP2D= 18805. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 2.32D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.590639373523 -605.739777412038 -0.149138038514 -605.952392238663 -0.212614826626 -605.730983020491 0.221409218173 -605.983180711953 -0.252197691462 -605.998469537031 -0.015288825078 -606.000839298820 -0.002369761789 -606.002199429201 -0.001360130381 -606.002221094897 -0.000021665696 -606.002221396802 -0.000000301905 -606.002221474083 -0.000000077280 -606.002221493320 -0.000000019238 -606.002221493519 -0.000000000199 -606.002221493645 -0.000000000126 -606.002221493654 -0.000000000009 -606.002221493654 0.000000000000 -606.002221494 16 5.942568885182e+02 -3.138618572349e+03 1.072538562706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172954. IVT= 102529 IEndB= 102529 NGot= 402653184 MDV= 308767296 LenX= 308767296 LenY= 308739630 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652755 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96078304. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 7.18D-15 1.23D-09 XBig12= 4.50D+02 1.15D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.18D-15 1.23D-09 XBig12= 2.44D+02 5.06D+00. 78 vectors produced by pass 2 Test12= 7.18D-15 1.23D-09 XBig12= 6.96D-01 1.41D-01. 78 vectors produced by pass 3 Test12= 7.18D-15 1.23D-09 XBig12= 9.53D-04 4.29D-03. 54 vectors produced by pass 4 Test12= 7.18D-15 1.23D-09 XBig12= 1.87D-07 6.74D-05. 11 vectors produced by pass 5 Test12= 7.18D-15 1.23D-09 XBig12= 2.58D-11 7.48D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.23D-09 XBig12= 4.59D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.432 0.008 155.211 0.027 4.493 81.902 371.675 0.060 291.787 0.093 40.708 182.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1252.700S Wed Mar 7 01:54:27 2018 -18.80781 -18.80774 -14.21339 -9.97477 -9.97237 -9.94999 -9.94997 -9.94538 -9.94537 -9.90756 -9.90756 -9.90688 -9.90687 -1.11462 -0.95832 -0.83071 -0.77919 -0.75386 -0.72846 -0.68193 -0.67303 -0.65684 -0.60531 -0.60389 -0.53376 -0.52639 -0.49412 -0.47871 -0.45363 -0.43643 -0.42763 -0.41107 -0.39356 -0.39141 -0.38332 -0.37820 -0.37733 -0.37161 -0.35586 -0.35188 -0.35176 -0.33303 -0.32406 -0.32170 -0.28937 -0.27340 -0.26234 -0.25766 -0.25123 -0.22924 -0.22458 -0.13715 -0.05904 -0.05879 -0.05684 0.02524 0.03824 0.04036 0.05837 0.05971 0.08549 0.08984 0.10488 0.11865 0.12335 0.13156 0.13818 0.14312 0.14612 0.15025 0.15598 0.15635 0.16232 0.18476 0.18553 0.19474 0.19917 0.22323 0.23403 0.23699 0.24013 0.24451 0.24500 0.26780 0.26881 0.28392 0.29555 0.30018 0.30486 0.31517 0.31906 0.33698 0.34071 0.36920 0.37858 0.38135 0.38884 0.38951 0.41082 0.41487 0.42141 0.42280 0.43356 0.45326 0.45478 0.46619 0.47563 0.47901 0.52933 0.53539 0.53656 0.56790 0.58831 0.60516 0.60824 0.62147 0.62784 0.69360 0.71852 0.73713 0.74628 0.76801 0.82418 0.82675 0.85425 0.85583 0.91688 0.91868 0.93185 0.96514 0.97929 1.01361 1.02321 1.05174 1.07061 1.08692 1.10666 1.12626 1.12893 1.14212 1.15043 1.16766 1.19112 1.19288 1.25477 1.32080 1.33643 1.35986 1.36200 1.61025 1.69456 8.08443 22.27304 22.55900 22.56795 22.61244 22.62292 22.62608 22.63758 22.67636 22.69565 22.83249 31.32525 41.46537 41.52547 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 Br O O N C C C C C C C C C C H H H H H H H H H H H H 0.014652 -0.185889 -0.185741 -0.025760 0.158256 0.158113 0.475971 0.476087 0.062338 -0.623101 -0.822115 -0.822245 -0.855582 -0.855805 0.249424 0.233875 0.255878 0.249301 0.255968 0.233848 0.254174 0.260747 0.261248 0.254207 0.261418 0.260734 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 Br O O N C C C C C C C C C C 0.014652 -0.185889 -0.185741 -0.025760 0.158256 0.158113 0.475971 0.476087 0.062338 -0.623101 -0.082939 -0.083129 -0.079412 -0.079447 0.00000 1.17868282e+00 2.54458168e-04 -1.18588110e-03 1.98431713e+02 7.72684741e-03 1.55211156e+02 2.70561349e-02 4.49311317e+00 8.19018944e+01 -4.3175 -0.0004 -0.0004 -0.0001 9.4773 9.8287 50.6985 53.1533 85.6246 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 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 50.6822 53.1521 85.6233 106.0265 122.5586 127.0610 152.5399 167.4203 175.3114 192.4096 225.7189 232.6098 281.1717 297.2569 346.3229 381.6216 387.9124 429.1906 436.3478 451.0179 507.8592 545.5973 583.8389 630.5248 675.2946 689.2278 736.9896 753.6811 856.1422 893.2472 1003.3321 1021.7907 1025.2288 1031.8132 1037.3766 1047.4685 1050.1682 1052.6369 1096.0154 1187.6071 1239.6830 1294.5909 1340.6153 1360.0584 1373.1152 1403.2726 1404.1947 1407.5572 1412.6885 1436.0021 1448.3587 1462.5226 1463.4660 1473.6590 1479.9428 1484.7361 1496.9287 1501.6578 1547.3126 1590.9416 2990.4541 2990.9894 2995.3346 2995.5453 3062.5855 3062.8168 3071.4220 3071.8247 3123.1549 3123.5323 3127.9747 3128.3740 3.7641 5.6417 1.6134 2.2959 1.3193 1.5700 1.7629 1.1504 6.2120 2.1156 15.3047 3.5950 5.5657 3.5534 3.4477 2.4580 2.5127 4.6675 4.9373 6.5113 4.7358 4.1799 3.4327 4.7645 4.8841 5.9471 7.9769 5.0310 3.4016 5.3844 1.4999 1.3967 1.4380 1.6144 1.7308 2.5518 1.6633 1.5786 2.1486 5.4795 12.4437 9.2793 5.9938 8.9797 4.7363 1.2403 1.2387 1.3164 1.1720 2.9031 1.2357 1.0530 1.0626 1.2757 1.0696 1.0622 1.0811 1.0838 3.9866 7.9076 1.0406 1.0405 1.0407 1.0407 1.0964 1.0963 1.0975 1.0974 1.0962 1.0960 1.0954 1.0954 0.0057 0.0094 0.0070 0.0152 0.0117 0.0149 0.0242 0.0190 0.1125 0.0461 0.4594 0.1146 0.2592 0.1850 0.2436 0.2109 0.2228 0.5066 0.5539 0.7804 0.7197 0.7331 0.6894 1.1160 1.3123 1.6645 2.5527 1.6837 1.4690 2.5312 0.8896 0.8592 0.8905 1.0127 1.0974 1.6496 1.0808 1.0306 1.5207 4.5534 11.2673 9.1629 6.3469 9.7865 5.2614 1.4390 1.4390 1.5366 1.3781 3.5272 1.5273 1.3270 1.3409 1.6323 1.3803 1.3796 1.4273 1.4399 5.6235 11.7924 5.4830 5.4846 5.5013 5.5020 6.0587 6.0592 6.1000 6.1012 6.2999 6.3002 6.3147 6.3163 0.6376 2.3837 0.2663 1.6317 0.0752 0.6316 5.5216 0.2849 3.1586 0.3806 1.7607 2.1226 2.4457 4.8252 1.5915 0.6279 1.3831 4.8165 0.0684 0.0774 0.4176 0.6369 1.9115 0.0044 22.6157 1.6482 1.8760 0.2632 0.8111 55.4854 62.1987 1.6207 9.2814 1.1373 15.7378 0.2542 1.1783 1.6162 9.6975 60.7696 112.1278 42.0873 7.9685 134.6076 0.0184 13.2237 15.1714 35.7373 2.2364 2.6708 7.9284 0.1876 60.7548 37.2825 1.7058 21.1306 9.0575 15.0806 33.6552 1.2709 18.2706 9.0659 27.3875 2.4355 20.0381 0.5211 9.7113 11.7041 15.8848 17.2260 9.6244 4.1759 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.23 -0.13 0.02 -0.23 0.16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.01 -0.01 0.04 0.00 0.00 0.12 0.00 0.00 -0.15 0.21 -0.08 0.03 -0.20 0.08 0.09 -0.05 0.01 -0.31 0.23 0.10 -0.06 -0.05 -0.01 0.32 -0.22 -0.09 -0.12 -0.01 -0.01 0.29 0.09 0.12 0.08 -0.07 -0.10 0.06 -0.01 0.01 -0.38 -0.11 0.13 -0.06 0.12 -0.15 -0.08 0.00 0.01 0.12 -0.13 -0.02 0.20 0.12 0.04 0.17 0.00 0.00 0.11 0.00 -0.01 -0.11 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