Gaussian 09 GINC-KIMIK2072 CBGUSER 000229550 EM64L-G09RevD.01 5-Jan-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 238.03909999999985 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23528.inp" -scrdir="/scratch/" chk=000229550.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 000229550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 10 5 23 24 4 5 6 7 8 9 10 15 12 16 13 17 11 18 11 19 14 20 14 21 22 1.909 1.409 1.009 1.0118 1.4782 1.4214 1.3993 1.4039 1.4041 1.4143 1.3957 1.0931 1.3972 1.0889 1.397 1.0901 1.3918 1.0876 1.398 1.0917 1.3987 1.089 1.3988 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 23 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 4 4 13 5 5 11 1 1 6 9 9 10 7 7 14 8 8 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 5 6 6 7 8 8 3 9 9 10 15 15 12 16 16 13 17 17 11 18 18 6 11 11 10 19 19 14 20 20 14 21 21 13 22 22 116.8848 117.0137 112.8586 121.5087 119.1593 119.3319 119.919 120.2505 119.8287 120.9126 119.2867 119.698 119.9219 119.4131 120.6649 119.9193 119.8722 120.2084 119.9281 119.7213 120.3495 120.2855 120.027 119.6812 119.3354 119.334 121.3305 119.4286 119.9169 120.6544 120.2029 119.8358 119.9612 120.1989 119.8252 119.9755 119.922 120.0388 120.0389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 6 6 7 7 20 20 8 8 21 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 9 3 9 7 8 7 8 2 9 2 9 10 15 10 15 12 16 12 16 13 17 13 17 11 18 11 18 1 11 1 11 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 13 22 13 22 12 22 12 22 159.1761 -24.5198 20.8151 -162.8809 -113.0975 67.3884 66.9912 -112.523 -4.2098 179.5013 175.7014 -0.5875 -179.8216 0.296 0.2652 -179.6173 -179.6491 0.2326 -0.1329 179.7488 179.5666 -0.0576 0.052 -179.5721 -175.635 3.4519 0.7146 179.8015 179.8393 -0.0626 -0.2797 179.8183 0.0842 179.9365 -179.7971 0.0552 0.0781 -179.7054 179.6999 -0.0837 -0.5099 179.5792 -179.5999 0.4892 -179.7185 0.1918 0.1835 -179.9063 0.0458 179.8438 -179.8063 -0.0083 -0.1272 -179.9253 179.656 -0.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 27105 LenC2= 5087 LenP2D= 17681. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.75D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00838 0.01625 0.01693 0.01760 0.01939 0.02016 0.02042 0.02081 0.02085 0.02093 0.02106 0.02108 0.02114 0.02115 0.02119 0.02126 0.02141 0.02162 0.02451 0.02952 0.15800 0.15906 0.15993 0.15997 0.16000 0.16000 0.16005 0.16030 0.16063 0.16141 0.18445 0.21821 0.22006 0.22121 0.23417 0.24720 0.24955 0.25006 0.25099 0.25195 0.33690 0.34579 0.34766 0.34820 0.34929 0.34936 0.35012 0.35020 0.35116 0.35189 0.40818 0.41500 0.41618 0.42421 0.43408 0.44348 0.45140 0.45311 0.45679 0.45879 0.45970 0.46074 0.46472 0.47830 0.51386 RFO step: Lambda=-9.20377099D-08. 1 2 3 0.00206668 0.00000191 0.00000000 0.00000213 0.00000180 0.00000180 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 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 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 3.72066 2.63715 1.91966 1.92129 2.82483 2.71662 2.68110 2.68827 2.69169 2.69309 2.65665 2.06810 2.66806 2.07139 2.66904 2.07162 2.66038 2.07236 2.66379 2.06708 2.67261 2.07082 2.67259 2.07114 2.07025 2.09662 2.10505 2.06828 2.13276 2.07744 2.07291 2.10020 2.12074 2.06162 2.11973 2.08654 2.07667 2.11078 2.07493 2.09701 2.11171 2.07920 2.09210 2.10980 2.08491 2.08747 2.12114 2.08250 2.07947 2.08530 2.08819 2.10966 2.07488 2.09911 2.10918 2.09950 2.08889 2.09478 2.10023 2.08773 2.09513 2.08347 2.09991 2.09979 3.05402 -0.06359 0.08912 -3.02850 -2.29895 0.88139 0.82834 -2.27450 0.03719 -3.12825 -3.09014 0.02761 3.13494 0.02638 -0.02046 -3.12902 -3.11016 0.05154 -0.00603 -3.12751 3.11032 0.01721 0.00665 -3.08647 3.10282 -0.02596 -0.01539 3.13902 -3.13265 0.00025 -0.02450 3.10839 -0.00030 -3.13679 3.12103 -0.01546 -0.00095 -3.12759 3.09209 -0.03455 -0.00473 -3.14147 3.12406 -0.01268 -3.13780 -0.00109 0.01251 -3.13397 0.00612 -3.14094 -3.14059 -0.00447 -0.00550 3.14157 3.12107 -0.01505 0.00002 0.00000 0.00000 0.00002 0.00009 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00001 0.00004 0.00001 0.00008 -0.00007 0.00004 0.00004 -0.00002 0.00008 0.00003 0.00005 0.00004 0.00001 0.00006 0.00003 -0.00009 -0.00001 0.00016 0.00005 0.00006 0.00002 0.00002 0.00002 0.00002 0.00034 0.00015 0.00014 -0.00006 0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00000 0.00006 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00004 -0.00012 -0.00001 0.00013 0.00014 0.00004 -0.00018 0.00018 -0.00004 -0.00014 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00270 0.00268 -0.00133 -0.00136 0.00201 0.00178 0.00214 0.00191 0.00008 0.00010 -0.00005 -0.00003 -0.00021 -0.00007 -0.00008 0.00006 -0.00020 -0.00009 0.00002 0.00014 0.00004 0.00018 -0.00019 -0.00005 0.00009 0.00017 0.00007 0.00015 0.00032 0.00016 0.00018 0.00002 0.00016 0.00012 0.00005 0.00000 0.00016 0.00020 0.00002 0.00007 0.00000 -0.00013 -0.00008 -0.00021 -0.00028 -0.00014 -0.00012 0.00002 -0.00019 -0.00011 -0.00014 -0.00007 0.00003 -0.00005 -0.00002 -0.00009 0.00019 -0.00005 -0.00006 0.00001 0.00021 0.00004 -0.00013 -0.00006 -0.00002 0.00000 0.00002 -0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00006 0.00000 -0.00013 -0.00002 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00008 -0.00007 0.00020 -0.00030 0.00009 0.00021 0.00008 -0.00021 0.00013 -0.00010 0.00026 -0.00016 -0.00017 0.00003 0.00015 -0.00008 -0.00003 0.00012 -0.00007 -0.00005 0.00013 0.00005 0.00005 -0.00011 -0.00001 -0.00011 0.00012 -0.00005 0.00010 -0.00006 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00009 -0.00005 -0.00003 0.00032 0.00071 -0.00105 -0.00066 0.00118 0.00111 0.00107 0.00101 0.00010 -0.00028 0.00021 -0.00018 0.00028 -0.00012 0.00017 -0.00023 0.00011 -0.00034 0.00017 -0.00029 0.00012 -0.00022 0.00006 -0.00029 -0.00025 -0.00007 0.00013 0.00031 -0.00020 -0.00012 0.00021 0.00028 -0.00032 -0.00011 0.00013 0.00034 -0.00014 -0.00009 0.00020 0.00025 -0.00007 0.00027 -0.00025 0.00009 0.00014 -0.00020 0.00007 -0.00028 0.00024 0.00015 0.00003 -0.00005 -0.00001 0.00007 -0.00006 0.00002 -0.00006 -0.00006 -0.00002 0.00002 0.00029 -0.00004 -0.00009 -0.00002 -0.00004 0.00008 0.00005 -0.00001 0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 0.00041 0.00006 0.00032 -0.00036 0.00015 0.00021 0.00009 -0.00022 0.00014 -0.00016 0.00026 -0.00010 -0.00011 -0.00004 0.00015 -0.00009 -0.00007 0.00016 -0.00005 -0.00004 0.00009 -0.00007 0.00004 0.00003 0.00013 -0.00007 -0.00006 0.00013 0.00006 -0.00020 -0.00003 0.00004 -0.00001 -0.00007 0.00004 0.00003 0.00010 -0.00007 -0.00003 0.00302 0.00339 -0.00239 -0.00202 0.00319 0.00289 0.00321 0.00292 0.00018 -0.00018 0.00016 -0.00020 0.00007 -0.00019 0.00009 -0.00017 -0.00009 -0.00043 0.00019 -0.00015 0.00017 -0.00004 -0.00012 -0.00033 -0.00016 0.00010 0.00020 0.00046 0.00012 0.00004 0.00039 0.00030 -0.00016 0.00000 0.00018 0.00034 0.00002 0.00012 0.00023 0.00032 -0.00007 0.00014 -0.00033 -0.00012 -0.00014 -0.00034 -0.00005 -0.00026 0.00005 0.00004 -0.00011 -0.00012 0.00002 0.00003 -0.00008 -0.00007 3.72060 2.63709 1.91964 1.92132 2.82512 2.71658 2.68101 2.68825 2.69165 2.69317 2.65671 2.06808 2.66810 2.07140 2.66908 2.07164 2.66034 2.07236 2.66382 2.06712 2.67260 2.07083 2.67260 2.07113 2.07028 2.09704 2.10511 2.06860 2.13240 2.07759 2.07312 2.10028 2.12052 2.06177 2.11957 2.08679 2.07657 2.11067 2.07489 2.09716 2.11162 2.07913 2.09227 2.10975 2.08487 2.08756 2.12107 2.08254 2.07950 2.08543 2.08813 2.10960 2.07502 2.09917 2.10899 2.09947 2.08893 2.09477 2.10015 2.08778 2.09516 2.08357 2.09984 2.09976 3.05704 -0.06021 0.08673 -3.03052 -2.29576 0.88429 0.83156 -2.27158 0.03737 -3.12843 -3.08998 0.02741 3.13501 0.02619 -0.02037 -3.12919 -3.11025 0.05111 -0.00584 -3.12766 3.11048 0.01716 0.00652 -3.08680 3.10266 -0.02585 -0.01520 3.13948 -3.13252 0.00029 -0.02412 3.10869 -0.00046 -3.13679 3.12122 -0.01512 -0.00093 -3.12747 3.09232 -0.03422 -0.00480 -3.14133 3.12373 -0.01280 -3.13793 -0.00144 0.01246 -3.13423 0.00617 -3.14090 -3.14070 -0.00458 -0.00548 3.14159 3.12100 -0.01511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.007612 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.836366e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 10 5 23 24 4 5 6 7 8 9 10 15 12 16 13 17 11 18 11 19 14 20 14 21 22 1.9689 1.3955 1.0158 1.0167 1.4948 1.4376 1.4188 1.4226 1.4244 1.4251 1.4058 1.0944 1.4119 1.0961 1.4124 1.0963 1.4078 1.0966 1.4096 1.0939 1.4143 1.0958 1.4143 1.096 1.0955 -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|-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 5 5 23 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 4 4 13 5 5 11 1 1 6 9 9 10 7 7 14 8 8 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 5 6 6 7 8 8 3 9 9 10 15 15 12 16 16 13 17 17 11 18 18 6 11 11 10 19 19 14 20 20 14 21 21 13 22 22 120.1276 120.6105 118.5034 122.1979 119.0283 118.7689 120.3324 121.5093 118.1224 121.4517 119.5498 118.9846 120.9387 118.8846 120.1496 120.992 119.1293 119.8687 120.8829 119.4563 119.603 121.5325 119.3184 119.1451 119.4788 119.6446 120.8747 118.882 120.27 120.8474 120.2927 119.6846 120.022 120.3341 119.6183 120.0421 119.374 120.3159 120.3093 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 6 6 7 7 20 20 8 8 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 3 9 3 9 7 8 7 8 2 9 2 9 10 15 10 15 12 16 12 16 13 17 13 17 11 18 11 18 1 11 1 11 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 13 22 13 22 12 22 12 174.9826 -3.6436 5.1062 -173.52 -131.7201 50.5001 47.4607 -130.3191 2.1309 -179.2353 -177.0519 1.5819 179.6188 1.5115 -1.1721 -179.2794 -178.1991 2.9532 -0.3452 -179.193 178.2081 0.9858 0.3808 -176.8415 177.7782 -1.4871 -0.882 179.8527 -179.4875 0.0143 -1.404 178.0978 -0.0173 -179.7251 178.822 -0.8858 -0.0544 -179.1976 177.1638 -1.9794 -0.2712 -179.9929 178.9954 -0.7263 -179.7825 -0.0625 0.7165 -179.5635 0.3508 -179.9628 -179.9424 -0.256 -0.3152 179.9984 178.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.03909999999985 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107752 0.000000 4.177516 2.462456 0.000000 5.336408 2.919691 1.478182 0.000000 4.700989 1.409041 1.421426 2.530156 0.000000 2.864050 3.728832 1.399331 2.481698 2.434608 0.000000 5.823451 3.904181 2.495205 1.403889 3.555281 3.161060 0.000000 6.284856 3.197959 2.499507 1.404054 3.222561 3.510176 2.429649 0.000000 4.168537 2.436276 2.452091 3.817466 1.414327 2.807652 4.767017 4.541103 0.000000 1.909001 4.199054 2.419584 3.765739 2.791988 1.395663 4.465707 4.726863 2.409076 0.000000 2.865948 3.710936 2.820674 4.298661 2.433695 2.435458 5.138231 5.157210 1.391804 1.398021 0.000000 7.090019 4.855505 3.776971 2.424829 4.771991 4.463215 1.397199 2.799181 6.066781 5.811188 6.505424 0.000000 7.471643 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00759 -9.95271 -9.94198 -9.91883 -9.91371 -9.91090 -9.90980 -9.90968 -9.90945 -9.90917 -9.90868 -9.90804 -9.90599 -0.85124 -0.79718 -0.78833 -0.74258 -0.71357 -0.68571 -0.66873 -0.64868 -0.57809 -0.55993 -0.54895 -0.52615 -0.48572 -0.47527 -0.46415 -0.42431 -0.41458 -0.40528 -0.40180 -0.39095 -0.38229 -0.38095 -0.35186 -0.33859 -0.33260 -0.32244 -0.30882 -0.30195 -0.29752 -0.24699 -0.24432 -0.24027 -0.23559 -0.22320 -0.17503 -0.05249 -0.04432 -0.03231 -0.02299 -0.01800 0.04766 0.05586 0.06004 0.06911 0.09414 0.09531 0.10728 0.11442 0.12084 0.13152 0.13990 0.14232 0.15404 0.16200 0.16764 0.18585 0.19998 0.20722 0.20908 0.21660 0.23100 0.25898 0.26372 0.27202 0.28050 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2.448933 5.204068 5.252254 1.407810 1.409617 0.000000 7.032888 5.099782 3.832379 2.466885 4.938667 4.419695 1.411876 2.821347 6.214023 5.803358 6.589248 0.000000 7.708693 4.291663 3.843169 2.467582 4.543709 4.864520 2.820212 1.412394 5.927621 6.164869 6.627603 2.441838 0.000000 7.927277 5.169149 4.352197 2.857775 5.278760 5.172282 2.451127 2.452075 6.652113 6.557423 7.208213 1.414283 1.414272 0.000000 3.023639 4.634643 2.170406 2.695601 3.447728 1.094390 2.835323 3.878171 3.905360 2.172457 3.438646 4.056169 4.843138 4.924163 0.000000 5.200083 4.567264 2.732004 2.177916 3.936445 2.864747 1.096133 3.435738 4.904950 4.096760 4.986411 2.176318 3.916252 3.442514 2.531121 0.000000 6.670571 2.764199 2.763375 2.183205 2.997804 3.931548 3.437267 1.096253 4.245486 4.938219 5.078867 3.916763 2.174016 3.441200 4.320860 4.344663 0.000000 5.099196 2.663007 3.459656 4.744530 2.182693 3.907785 5.837646 5.261327 1.096647 3.418146 2.165263 7.096726 6.630812 7.444037 5.001988 5.874671 4.835612 0.000000 3.043887 4.610646 3.952466 5.446598 3.460839 3.442459 6.271694 6.321820 2.175070 2.182836 1.093852 7.664997 7.706345 8.301532 4.344952 5.989645 6.085744 2.493350 0.000000 7.498336 6.055307 4.703968 3.454813 5.846963 5.109671 2.174085 3.917162 7.060221 6.457513 7.334019 1.095833 3.437104 2.179884 4.609950 2.500493 5.012533 7.962333 8.381879 0.000000 8.594520 4.819211 4.719312 3.455649 5.248870 5.781136 3.916101 2.173972 6.609234 7.025578 7.394549 3.437324 1.095998 2.180227 5.801219 5.012183 2.495809 7.215540 8.448268 4.346523 0.000000 8.943013 6.158439 5.447688 3.953306 6.352261 6.238779 3.444689 3.445483 7.736120 7.631773 8.303274 2.182784 2.182705 1.095531 5.923604 4.348064 4.345822 8.506309 9.396443 2.515558 2.515890 0.000000 6.747016 1.015840 3.387372 3.978007 2.098212 4.552061 5.118840 4.030365 2.633957 4.803417 4.035525 6.061768 5.175261 6.090991 5.512163 5.496314 3.586952 2.422440 4.736857 6.997159 5.596441 7.041707 0.000000 6.784759 1.016705 2.687978 2.624322 2.103830 4.089403 3.700152 2.494984 3.361878 4.838369 4.565046 4.443834 3.503934 4.368612 4.810271 4.298954 2.342254 3.674763 5.510377 5.410194 4.005877 5.300045 1.746814 0.000000 0.9649949 0.2508788 0.2070534 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5356 NPrTT= 27105 LenC2= 5080 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.58D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -530.495120651365 -530.569041983891 -0.073921332526 -530.699023011779 -0.129981027888 -530.697529004162 0.001494007617 -530.702709563147 -0.005180558985 -530.703556777913 -0.000847214766 -530.703572028059 -0.000015250146 -530.703575167608 -0.000003139549 -530.703575319475 -0.000000151867 -530.703575349844 -0.000000030369 -530.703575354450 -0.000000004607 -530.703575354982 -0.000000000532 -530.703575355032 -0.000000000050 -530.703575355015 0.000000000017 -530.703575355 14 5.196490106540e+02 -2.764361949548e+03 9.456281893487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04600594e+00 1.20737858e+00 1.64939587e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013411057 -0.017396016 0.002785703 0.000674956 -0.005735597 0.007767280 0.000436595 0.003197179 -0.001413147 0.007733184 0.003634407 0.000423562 -0.004116996 0.009963069 -0.007676486 -0.000277670 -0.006924827 0.003532382 0.001707260 -0.002698385 0.005603878 0.001367146 0.003674494 -0.006752776 -0.004477563 0.003483286 -0.001100570 -0.001473908 0.002333836 -0.000499699 0.011663960 0.000527655 0.001204784 -0.005642519 -0.003784145 0.008924896 -0.005816141 0.001525428 -0.009504094 -0.010614259 -0.001749190 0.000266821 -0.000223701 -0.000668763 -0.000061098 0.003032311 0.000009551 0.003459809 0.002000489 0.000989752 -0.002680284 0.001829531 0.005254894 -0.000853634 0.001807219 -0.000397450 0.000219625 -0.002343775 -0.001346406 0.003917035 -0.002522041 0.000395232 -0.003959045 -0.005099226 -0.000775779 -0.000000853 0.006809517 0.009880716 -0.001857599 -0.009865427 -0.003392942 -0.001746490 0.017396016 0.005210357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.711188213691 -530.711216774922 -0.000028561231 -530.711216793186 -0.000000018264 -530.711216912984 -0.000000119798 -530.711216949685 -0.000000036702 -530.711216952256 -0.000000002570 -530.711216952335 -0.000000000079 -530.711216952349 -0.000000000014 -530.711216952364 -0.000000000015 -530.711216952 9 5.190584923674e+02 -2.747031860310e+03 9.372998285647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 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= 13041 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.012158 -9.959744 -9.947226 -9.925976 -9.919972 -9.915485 -9.914794 -9.913824 -9.913273 -9.913122 -9.913063 -9.911657 -9.909739 -0.849580 -0.789184 -0.779337 -0.734566 -0.709084 -0.681721 -0.665147 -0.649643 -0.577058 -0.561379 -0.544149 -0.527198 -0.485372 -0.480605 -0.463215 -0.426323 -0.412528 -0.404888 -0.397241 -0.389962 -0.380935 -0.379090 -0.351495 -0.336352 -0.330632 -0.320985 -0.306685 -0.304155 -0.297515 -0.250608 -0.245128 -0.240830 -0.234200 -0.217070 -0.173668 -0.062531 -0.046847 -0.037802 -0.031585 -0.016839 0.047866 0.056610 0.058977 0.065223 0.085462 0.090730 0.105201 0.111422 0.119122 0.130030 0.136520 0.143386 0.150378 0.161698 0.165916 0.184294 0.200886 0.202814 0.207481 0.211984 0.230507 0.256977 0.262206 0.264908 0.275932 0.286216 0.295272 0.312646 0.321626 0.331139 0.345601 0.349140 0.355883 0.356990 0.366912 0.368784 0.372429 0.380959 0.383999 0.389467 0.391926 0.401206 0.402076 0.410121 0.415034 0.429957 0.437110 0.441259 0.452809 0.455758 0.463770 0.470914 0.480974 0.499577 0.514125 0.526354 0.543462 0.561520 0.583671 0.604750 0.614384 0.617908 0.630833 0.637030 0.644617 0.671014 0.698842 0.726977 0.754041 0.765877 0.804589 0.851341 0.879031 0.907756 0.919683 0.926073 0.946887 0.969063 0.994372 1.016220 1.024947 1.038773 1.099684 1.118729 1.142908 1.163002 1.182289 1.230885 1.240550 1.285217 1.343140 1.403519 1.449077 1.490893 7.571446 22.261750 22.423283 22.526490 22.546696 22.567545 22.603853 22.646324 22.667413 22.679238 22.706118 22.768575 22.783329 31.496251 22.046675 15.956654 15.957056 15.954587 15.953765 15.955141 15.955869 15.955673 15.956246 15.953680 15.954738 15.954693 15.954814 1.809142 1.498085 1.366113 1.008076 1.504749 1.603941 1.624240 1.619751 1.474124 1.442448 1.500772 1.490595 1.172911 1.361921 1.177558 1.370944 1.377625 1.280423 1.389125 1.288353 1.247323 1.212456 1.042012 1.217704 1.134210 1.234266 1.363896 1.425837 1.123033 1.128392 0.776368 0.966371 1.135404 1.193610 1.457879 1.411078 1.375166 1.423767 1.462903 1.551160 0.322212 0.370770 0.926747 0.732302 1.597832 1.120885 1.575825 1.345891 1.235039 1.211833 1.196913 1.187243 1.273098 1.369100 1.286337 1.268928 1.359196 1.021059 1.349761 0.945996 1.226884 1.228368 1.321290 1.360619 1.304318 1.422186 1.408716 1.319854 1.618438 1.650785 1.637768 1.472592 1.468534 1.425471 1.665076 1.699886 1.608931 1.533957 2.040870 1.863613 1.702626 2.018763 1.667695 2.128678 1.900745 1.727977 2.014811 1.950783 1.807648 1.996937 1.821940 1.358204 1.716679 1.887221 1.727111 1.984286 1.877921 2.149339 2.063329 2.990268 1.840576 2.464716 2.988641 2.536915 2.084295 2.153449 2.339984 2.563991 2.270788 2.063058 2.676247 2.515513 2.795930 2.964113 2.870157 2.987183 2.876988 2.933332 2.993648 3.057969 3.001490 3.155779 2.736027 2.758479 2.731926 2.559170 2.697253 2.938599 2.728250 2.668219 2.819806 2.956701 3.355423 2.949124 3.381830 57.407174 57.404141 57.407428 57.406604 57.404441 57.400936 57.400012 57.395781 57.398241 57.395057 57.382676 57.379318 80.071358 5.190584923674D+02 PT1281.900S Fri Jan 5 09:17:25 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 Br N C C C C C C C C C C C C H H H H H H H H H H -0.006668 -0.635300 0.226852 0.258629 0.210147 -0.318818 -0.397461 -0.394704 -0.389081 -0.254983 -0.171301 -0.225342 -0.223435 -0.243793 0.264703 0.255843 0.265292 0.232084 0.245529 0.232688 0.233657 0.234643 0.289782 0.311037 0.00000 -9.91549 -9.91479 -9.91382 -9.91327 -9.91312 -9.91306 -9.91166 -9.90974 -0.84958 -0.78918 -0.77934 -0.73457 -0.70908 -0.68172 -0.66515 -0.64964 -0.57706 -0.56138 -0.54415 -0.52720 -0.48537 -0.48060 -0.46321 -0.42632 -0.41253 -0.40489 -0.39724 -0.38996 -0.38093 -0.37909 -0.35150 -0.33635 -0.33063 -0.32098 -0.30668 -0.30415 -0.29752 -0.25061 -0.24513 -0.24083 -0.23420 -0.21707 -0.17367 -0.06253 -0.04685 -0.03780 -0.03158 -0.01684 0.04787 0.05661 0.05898 0.06522 0.08546 0.09073 0.10520 0.11142 0.11912 0.13003 0.13652 0.14339 0.15038 0.16170 0.16592 0.18429 0.20089 0.20281 0.20748 0.21198 0.23051 0.25698 0.26221 0.26491 0.27593 0.28622 0.29527 0.31265 0.32163 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0.35618 0.12440 -0.30315 0.51277 -0.26082 0.09799 -0.10714 0.45066 0.03042 0.28716 -0.38996 0.10375 0.17214 0.24195 -0.41243 0.05977 -0.05502 -0.01883 0.40660 -0.25583 0.18475 -0.11952 0.16141 -0.01365 0.05181 -0.19121 0.16522 0.10029 0.20010 -0.08439 -0.14988 0.18173 0.58356 0.25382 -0.05938 -0.36860 -0.07428 -0.52648 -0.07169 -0.29328 -0.17163 -0.12881 0.24466 -1.09874 -0.35674 0.26701 -0.29076 0.32802 0.04495 -0.40862 0.19843 0.65681 0.06727 -0.74338 0.91396 -0.10296 -0.64325 -1.02100 1.63582 -0.69402 -0.72171 0.69784 -0.14401 -0.97153 0.14175 -0.50751 -1.45187 0.74389 -0.71378 1.07354 0.14527 -0.16562 -0.49688 -0.08524 0.78614 -0.21826 -0.25244 0.02565 -0.00392 0.56767 0.69088 -0.41364 -0.17880 -0.07670 -0.00295 0.01031 0.00855 0.00874 0.00063 -0.01890 0.01950 -0.00551 -0.03031 0.00462 -0.01748 -0.03348 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.21314 0.78418 1.21796 1.10646 1.33689 0.42029 0.33034 0.54528 0.02573 0.01705 0.02348 1.15902 0.83140 0.81003 0.76523 0.98112 0.96329 1.21254 0.22018 0.20403 0.54540 1.17428 0.81389 0.74529 0.45028 0.89577 0.89351 0.83189 -0.10254 -0.15467 0.23904 1.17437 0.81389 0.75177 0.45905 0.90109 0.80358 0.89007 -0.11090 0.17275 -0.15531 1.17441 0.81395 0.76281 0.36614 0.91028 0.86254 0.78629 -0.08453 -0.06361 0.17591 1.17437 0.81393 0.75225 0.55380 0.90569 0.93295 0.78011 -0.01017 0.18189 0.22598 1.17440 0.81400 0.75243 0.56238 0.92072 0.79076 0.89646 0.08532 0.21931 0.18490 1.17438 0.81402 0.74945 0.56242 0.91538 0.80183 0.89646 0.06821 0.26227 0.18817 1.17431 0.81413 0.74493 0.53563 0.89524 0.91864 0.81971 0.05319 0.18375 0.26954 1.17447 0.81404 0.73964 0.67746 0.87410 0.81438 0.85061 0.02748 0.01833 0.26211 1.17440 0.81409 0.75603 0.52217 0.94919 0.88843 0.77446 0.15283 -0.05845 0.20513 1.17442 0.81413 0.75555 0.52779 0.91411 0.79106 0.89722 0.01408 0.22556 0.11305 1.17442 0.81414 0.75533 0.52432 0.91629 0.78727 0.89896 0.04130 0.19557 0.11875 1.17442 0.81417 0.75529 0.53488 0.93423 0.78866 0.87912 0.14669 0.19548 0.01854 0.51283 0.22422 0.51527 0.23309 0.51550 0.20991 0.51434 0.26555 0.51300 0.24205 0.51576 0.25573 0.51596 0.25548 0.51566 0.25255 0.49597 0.19937 0.49081 0.17379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N C C C C C C C C C C C C H H H H H H H H H H -0.020798 -0.692227 0.213267 0.299654 0.295814 -0.310801 -0.400679 -0.432599 -0.409064 -0.252611 -0.178286 -0.226982 -0.226361 -0.241479 0.262945 0.251641 0.274590 0.220113 0.244948 0.228512 0.228558 0.231784 0.304664 0.335396 0.00000 -1.07442591e+00 1.34078756e+00 -2.54994912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7309 3.4079 -0.6481 4.4150 -88.2073 -83.4529 -91.7721 8.2059 -1.4510 -5.1887 -0.3965 4.3579 -3.9614 8.2059 -1.4510 -5.1887 -146.5164 100.5751 -36.9177 -29.1742 37.5678 -22.3448 -52.2756 15.6151 -16.7134 7.9627 -3718.6057 -1022.1581 -398.3125 337.8651 -164.4708 230.0341 152.0641 -165.7073 183.1812 -847.8617 -725.2288 -267.9008 29.1412 -68.4420 76.1063 0 -530.711217 5.197E-9 3.149E-5 -0.2948194,3.2399921,-2.9451727,6.1008832,-1.0787711,-3.8576822 C01 [X(C12H10Br1N1)] -1.0744259 1.3407876 -0.2549949 @ 0.000015653 -0.000014617 0.000005680 0.000007601 0.000026620 0.000049511 0.000158413 -0.000058408 0.000018320 -0.000107509 -0.000026887 0.000016811 -0.000034259 0.000071547 -0.000020434 -0.000041813 -0.000032036 -0.000016734 -0.000004769 0.000033098 0.000022372 0.000008842 -0.000002742 -0.000024629 -0.000015171 -0.000030482 -0.000007999 -0.000014855 0.000076110 -0.000007608 0.000017107 -0.000027884 0.000000028 -0.000020694 -0.000008021 -0.000013271 -0.000013725 0.000011057 -0.000008166 0.000034880 0.000003021 0.000011241 -0.000002616 0.000016464 0.000005454 0.000007806 0.000003416 -0.000001045 0.000009156 0.000001695 0.000000460 0.000012499 -0.000001921 0.000001237 0.000003674 -0.000011541 0.000011234 -0.000004441 0.000011000 0.000003815 0.000001968 -0.000007307 -0.000001419 -0.000008824 0.000002038 0.000001866 0.000007031 -0.000007196 -0.000028067 -0.000015954 -0.000027023 -0.000018654 238.03909999999985 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000229550 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.03909999999985 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24064.inp" -scrdir="/scratch/" chk=000229550-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 000229550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000046 0.013000 0.004398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.9623198770 161 371 161 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.03909999999985 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197389 0.000000 4.269169 2.471361 0.000000 5.426155 2.963527 1.494837 0.000000 4.802915 1.395518 1.437571 2.567342 0.000000 2.928674 3.746381 1.418776 2.511115 2.458203 0.000000 5.739193 4.137084 2.531024 1.422570 3.721753 3.067050 0.000000 6.549385 3.086861 2.547355 1.424383 3.179134 3.678956 2.441880 0.000000 4.248662 2.437231 2.466392 3.855048 1.425121 2.811187 4.905707 4.537347 0.000000 1.968888 4.228622 2.457685 3.812295 2.834053 1.405841 4.426080 4.890126 2.426105 0.000000 2.934119 3.734334 2.858634 4.352826 2.472128 2.448934 5.204067 5.252254 1.407810 1.409618 0.000000 7.032888 5.099781 3.832379 2.466885 4.938667 4.419695 1.411876 2.821347 6.214023 5.803358 6.589248 0.000000 7.708693 4.291663 3.843169 2.467582 4.543709 4.864520 2.820213 1.412394 5.927621 6.164869 6.627603 2.441838 0.000000 7.927277 5.169149 4.352197 2.857774 5.278759 5.172282 2.451128 2.452075 6.652113 6.557422 7.208213 1.414283 1.414272 0.000000 3.023639 4.634643 2.170406 2.695601 3.447728 1.094390 2.835322 3.878171 3.905360 2.172456 3.438646 4.056169 4.843137 4.924163 0.000000 5.200083 4.567264 2.732004 2.177916 3.936445 2.864747 1.096133 3.435738 4.904950 4.096760 4.986411 2.176318 3.916252 3.442513 2.531120 0.000000 6.670571 2.764198 2.763375 2.183204 2.997803 3.931548 3.437267 1.096252 4.245486 4.938218 5.078867 3.916763 2.174016 3.441200 4.320860 4.344663 0.000000 5.099195 2.663007 3.459657 4.744530 2.182693 3.907786 5.837646 5.261328 1.096646 3.418147 2.165263 7.096726 6.630812 7.444037 5.001988 5.874672 4.835612 0.000000 3.043886 4.610646 3.952466 5.446598 3.460839 3.442459 6.271693 6.321820 2.175070 2.182836 1.093851 7.664997 7.706345 8.301532 4.344952 5.989644 6.085744 2.493350 0.000000 7.498335 6.055307 4.703968 3.454813 5.846962 5.109670 2.174085 3.917162 7.060221 6.457513 7.334018 1.095832 3.437104 2.179884 4.609949 2.500493 5.012532 7.962333 8.381879 0.000000 8.594520 4.819211 4.719312 3.455649 5.248870 5.781136 3.916101 2.173972 6.609234 7.025578 7.394549 3.437324 1.095998 2.180226 5.801219 5.012183 2.495809 7.215541 8.448268 4.346523 0.000000 8.943013 6.158439 5.447688 3.953305 6.352260 6.238779 3.444690 3.445482 7.736120 7.631773 8.303274 2.182784 2.182705 1.095531 5.923603 4.348063 4.345823 8.506309 9.396443 2.515558 2.515890 0.000000 6.747015 1.015839 3.387372 3.978007 2.098211 4.552061 5.118840 4.030365 2.633957 4.803416 4.035524 6.061767 5.175261 6.090990 5.512163 5.496314 3.586951 2.422440 4.736857 6.997159 5.596441 7.041707 0.000000 6.784760 1.016706 2.687979 2.624323 2.103830 4.089404 3.700152 2.494984 3.361878 4.838369 4.565046 4.443834 3.503935 4.368612 4.810271 4.298954 2.342253 3.674764 5.510378 5.410194 4.005877 5.300045 1.746813 0.000000 C12H10BrN 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 0 238.03909999999985 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/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/rA:24BrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9649950 0.2508788 0.2070534 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= 5356 NPrTT= 27105 LenC2= 5080 LenP2D= 17594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 5.58D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -530.516676422379 -530.583497973218 -0.066821550839 -530.703987735492 -0.120489762274 -530.701133912255 0.002853823236 -530.710177643933 -0.009043731677 -530.711188782043 -0.001011138110 -530.711204232620 -0.000015450576 -530.711207605788 -0.000003373168 -530.711207802778 -0.000000196990 -530.711207840160 -0.000000037382 -530.711207849370 -0.000000009210 -530.711207849996 -0.000000000625 -530.711207850006 -0.000000000010 -530.711207850014 -0.000000000008 -530.711207850 14 5.190585348215e+02 -2.747031874059e+03 9.372998115103e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264601. IVT= 98557 IEndB= 98557 NGot= 402653184 MDV= 317514267 LenX= 317514267 LenY= 317487905 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173382. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 7.23D-15 1.33D-09 XBig12= 4.92D+02 1.18D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.23D-15 1.33D-09 XBig12= 7.63D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 7.23D-15 1.33D-09 XBig12= 7.78D-01 1.92D-01. 72 vectors produced by pass 3 Test12= 7.23D-15 1.33D-09 XBig12= 6.85D-04 3.64D-03. 56 vectors produced by pass 4 Test12= 7.23D-15 1.33D-09 XBig12= 1.16D-07 7.07D-05. 9 vectors produced by pass 5 Test12= 7.23D-15 1.33D-09 XBig12= 7.53D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 7.23D-15 1.33D-09 XBig12= 1.13D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.811 -5.021 158.076 6.797 9.091 78.005 406.908 2.085 320.140 20.189 30.231 136.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.900S Fri Jan 5 09:22:05 2018 -14.01215 -9.95975 -9.94723 -9.92598 -9.91997 -9.91548 -9.91480 -9.91382 -9.91327 -9.91312 -9.91307 -9.91165 -9.90974 -0.84958 -0.78918 -0.77933 -0.73457 -0.70908 -0.68172 -0.66515 -0.64964 -0.57706 -0.56138 -0.54415 -0.52720 -0.48537 -0.48060 -0.46321 -0.42632 -0.41253 -0.40489 -0.39724 -0.38996 -0.38094 -0.37910 -0.35149 -0.33635 -0.33064 -0.32099 -0.30669 -0.30415 -0.29751 -0.25061 -0.24512 -0.24083 -0.23420 -0.21707 -0.17367 -0.06254 -0.04684 -0.03780 -0.03159 -0.01684 0.04788 0.05662 0.05898 0.06524 0.08546 0.09073 0.10520 0.11143 0.11912 0.13003 0.13652 0.14339 0.15037 0.16170 0.16592 0.18430 0.20088 0.20281 0.20749 0.21196 0.23051 0.25697 0.26221 0.26491 0.27587 0.28622 0.29525 0.31266 0.32163 0.33115 0.34558 0.34915 0.35590 0.35700 0.36692 0.36875 0.37242 0.38096 0.38399 0.38948 0.39190 0.40121 0.40207 0.41012 0.41506 0.42998 0.43711 0.44128 0.45282 0.45574 0.46376 0.47091 0.48097 0.49957 0.51410 0.52633 0.54346 0.56152 0.58370 0.60475 0.61440 0.61791 0.63085 0.63703 0.64463 0.67103 0.69883 0.72696 0.75405 0.76588 0.80459 0.85132 0.87902 0.90776 0.91969 0.92608 0.94690 0.96908 0.99437 1.01621 1.02494 1.03878 1.09967 1.11871 1.14292 1.16300 1.18228 1.23086 1.24054 1.28522 1.34314 1.40350 1.44910 1.49089 7.57145 22.26175 22.42328 22.52649 22.54670 22.56755 22.60385 22.64632 22.66741 22.67924 22.70612 22.76858 22.78333 31.49626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N C C C C C C C C C C C C H H H H H H H H H H -0.020809 -0.692175 0.213416 0.299431 0.295743 -0.310979 -0.400504 -0.432533 -0.408997 -0.252559 -0.178314 -0.227003 -0.226327 -0.241487 0.262966 0.251596 0.274611 0.220092 0.244959 0.228502 0.228534 0.231791 0.304652 0.335394 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 N C C C C C C C C C C C C -0.020809 -0.052129 0.213416 0.299431 0.295743 -0.048012 -0.148908 -0.157922 -0.188905 -0.252559 0.066645 0.001499 0.002207 -0.009696 0.00000 1.41342989e+00 9.78445048e-01 -2.48181482e-01 2.28811283e+02 -5.02065837e+00 1.58075885e+02 6.79699161e+00 9.09052974e+00 7.80045992e+01 -7.6181 -3.7401 -1.7530 -0.0002 0.0003 0.0005 53.5564 71.6789 89.0987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5296 71.6725 89.0969 111.3231 181.0637 245.0409 261.3815 278.2773 316.4941 339.9028 369.8497 402.9814 427.5472 445.7113 483.0712 523.6440 565.7797 610.3140 614.6544 622.7931 709.0209 720.2427 732.3907 773.2574 806.2114 828.2512 861.0006 885.1999 929.0909 934.9312 981.9037 987.4632 996.4164 998.1481 1019.3068 1039.9469 1076.5486 1083.0364 1152.8912 1173.3511 1191.7348 1257.5803 1270.5704 1310.9373 1314.3812 1369.2205 1376.0960 1398.5304 1435.7836 1473.6276 1495.0931 1569.2999 1581.6280 1603.9386 1610.0258 1634.9315 3122.5543 3126.2623 3127.6992 3140.3240 3148.7179 3155.6893 3165.0978 3168.0724 3549.7830 3692.8263 4.2328 5.8711 4.3777 5.8433 5.7084 5.2305 7.9660 5.4282 4.8424 2.6401 1.4386 2.2835 2.9006 1.2011 3.2738 3.4892 4.1288 6.8312 6.4732 6.8639 2.1600 2.6839 4.6784 1.9647 1.5916 5.6756 1.2442 1.3843 1.3899 1.3491 1.5516 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