Gaussian 09 GINC-KIMIK2035 CBGUSER 000243556 EM64L-G09RevD.01 20-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 319.93579999999986 0 1 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26612.inp" -scrdir="/scratch/" chk=000243556.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 10 11 12 23 5 6 7 8 9 11 16 10 17 13 18 14 19 12 12 15 20 15 21 22 1.8978 1.8957 1.359 1.001 1.4802 1.4054 1.4016 1.4027 1.4028 1.3925 1.0944 1.3951 1.0938 1.3975 1.0889 1.3975 1.0889 1.4089 1.4122 1.3987 1.0891 1.3987 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 8 4 4 11 4 4 10 5 5 13 5 5 14 1 1 7 2 2 6 3 3 10 8 8 15 9 9 15 13 13 14 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 15 15 15 23 6 7 7 8 9 9 11 16 16 10 17 17 13 18 18 14 19 19 7 12 12 6 12 12 10 11 11 15 20 20 15 21 21 14 22 22 113.0408 119.8535 119.9412 120.2053 119.945 119.9444 120.1106 120.1196 119.5513 120.3292 119.8589 119.7087 120.4324 119.7706 119.9771 120.2522 119.7706 119.9769 120.2526 119.8259 119.8997 120.2745 119.9201 120.1108 119.9691 124.2384 116.1891 119.5725 120.1823 119.8346 119.9831 120.1824 119.8349 119.9827 119.9835 120.0084 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 7 7 2 2 6 6 8 8 20 20 9 9 21 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 10 11 8 9 8 9 11 16 11 16 10 17 10 17 13 18 13 18 14 19 14 19 2 12 2 12 1 12 1 12 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 14 22 14 22 13 22 13 22 -0.0005 180.0 -89.9871 89.9932 90.0141 -90.0056 -179.9978 0.0007 0.001 179.9995 179.9979 -0.0005 -0.0009 -179.9993 179.9965 0.034 0.0162 -179.9462 -179.9967 -0.0336 -0.0165 179.9467 179.9991 0.0003 0.0006 -179.9982 -179.9991 -0.0005 -0.0007 179.9979 -0.0044 -179.983 179.958 -0.0207 0.0049 179.9824 -179.9582 0.0193 0.0009 -179.9996 -179.9977 0.0018 -0.0009 179.9995 179.9979 -0.0016 -0.0073 -179.9852 179.9714 -0.0066 0.007 179.985 -179.9705 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 5460 NPrTT= 27337 LenC2= 5110 LenP2D= 17607. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.12D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01028 0.01726 0.01735 0.01966 0.02020 0.02043 0.02056 0.02060 0.02084 0.02084 0.02090 0.02090 0.02104 0.02105 0.02110 0.02114 0.02115 0.02116 0.02122 0.02234 0.14118 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16039 0.17716 0.18567 0.21502 0.22000 0.22020 0.23487 0.23584 0.23877 0.25000 0.25000 0.25000 0.25028 0.25675 0.34320 0.34394 0.34769 0.34917 0.34935 0.34937 0.34975 0.35078 0.40916 0.41626 0.41663 0.41738 0.44586 0.44717 0.45041 0.45329 0.45870 0.45877 0.46292 0.47476 0.49439 0.52766 RFO step: Lambda=-2.46261240D-05 EMin= 1.02764036D-02 1 2 3 0.00170372 0.00000540 0.00000000 0.00000309 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.71746 3.67936 2.62052 1.87760 2.83987 2.68285 2.67698 2.68266 2.68267 2.65899 2.06687 2.65837 2.06663 2.67205 2.07137 2.67205 2.07137 2.68464 2.68424 2.67313 2.07104 2.67313 2.07104 2.07094 1.92763 2.10448 2.10411 2.07459 2.10304 2.10304 2.07710 2.10697 2.08816 2.08805 2.09048 2.09423 2.09848 2.10294 2.08404 2.09621 2.10294 2.08404 2.09621 2.09151 2.05922 2.13246 2.09228 2.07652 2.11438 2.16415 2.07154 2.04749 2.09727 2.09058 2.09533 2.09727 2.09058 2.09533 2.08885 2.09717 2.09716 -0.00001 3.14159 -1.56960 1.56986 1.57200 -1.57174 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.13975 -0.00087 0.00027 -3.14036 -3.13975 0.00087 -0.00027 3.14036 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00004 -3.14116 3.14058 -0.00054 0.00004 3.14116 -3.14057 0.00054 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00018 -3.14127 3.14093 -0.00016 0.00019 3.14127 -3.14093 0.00016 0.00073 0.00031 0.00052 0.00120 -0.00059 -0.00057 0.00039 -0.00039 -0.00039 -0.00035 -0.00011 -0.00115 -0.00023 -0.00038 -0.00012 -0.00038 -0.00012 -0.00042 -0.00055 -0.00044 -0.00014 -0.00044 -0.00014 -0.00013 -0.00002 0.00009 0.00003 -0.00011 0.00001 0.00002 -0.00003 -0.00021 0.00022 0.00000 -0.00039 0.00026 0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00039 -0.00062 0.00100 -0.00040 -0.00031 0.00071 0.00011 0.00089 -0.00100 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00005 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 0.00000 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 0.00265 0.00056 0.00142 -0.00001 -0.00107 0.00025 0.00070 -0.00019 -0.00019 -0.00134 0.00010 -0.00213 0.00004 -0.00082 0.00037 -0.00082 0.00037 -0.00020 -0.00240 -0.00005 0.00005 -0.00005 0.00005 0.00008 -0.00619 0.00008 -0.00008 0.00000 -0.00007 -0.00007 0.00014 -0.00075 0.00167 -0.00092 -0.00219 0.00206 0.00012 -0.00004 0.00014 -0.00010 -0.00004 0.00014 -0.00010 -0.00145 -0.00234 0.00379 -0.00046 -0.00211 0.00257 0.00185 0.00157 -0.00342 -0.00010 -0.00049 0.00059 -0.00010 -0.00049 0.00059 0.00012 -0.00006 -0.00006 0.00000 0.00000 0.00007 -0.00004 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00012 -0.00002 -0.00001 0.00014 0.00012 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00399 0.00250 0.00056 0.00312 -0.00096 -0.00153 0.00082 -0.00067 -0.00067 0.00037 -0.00049 -0.00125 -0.00091 -0.00013 -0.00062 -0.00013 -0.00062 -0.00092 0.00041 -0.00093 -0.00045 -0.00093 -0.00045 -0.00042 0.00448 0.00034 0.00016 -0.00050 0.00021 0.00021 -0.00042 -0.00030 0.00003 0.00027 -0.00036 -0.00011 0.00047 0.00012 -0.00027 0.00015 0.00012 -0.00027 0.00015 -0.00077 -0.00149 0.00226 -0.00166 -0.00004 0.00170 -0.00090 0.00371 -0.00280 0.00031 0.00005 -0.00036 0.00031 0.00005 -0.00036 -0.00044 0.00022 0.00022 0.00000 0.00000 -0.00019 0.00036 -0.00019 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00044 -0.00009 -0.00010 -0.00045 -0.00044 0.00009 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00003 0.00006 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00003 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00664 0.00306 0.00198 0.00311 -0.00202 -0.00128 0.00152 -0.00086 -0.00086 -0.00097 -0.00040 -0.00338 -0.00086 -0.00094 -0.00025 -0.00094 -0.00025 -0.00111 -0.00198 -0.00098 -0.00040 -0.00098 -0.00040 -0.00034 -0.00172 0.00043 0.00008 -0.00050 0.00013 0.00014 -0.00027 -0.00105 0.00170 -0.00065 -0.00255 0.00195 0.00059 0.00008 -0.00013 0.00005 0.00008 -0.00013 0.00005 -0.00222 -0.00383 0.00605 -0.00212 -0.00215 0.00427 0.00095 0.00527 -0.00622 0.00021 -0.00044 0.00023 0.00021 -0.00044 0.00023 -0.00032 0.00016 0.00016 0.00000 0.00000 -0.00012 0.00032 -0.00012 0.00031 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00032 -0.00012 -0.00011 -0.00031 -0.00032 0.00012 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00002 0.00006 -0.00003 -0.00007 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00006 0.00003 0.00002 -0.00007 -0.00006 -0.00003 -0.00002 3.72411 3.68242 2.62251 1.88071 2.83785 2.68156 2.67850 2.68180 2.68181 2.65802 2.06647 2.65500 2.06577 2.67111 2.07112 2.67111 2.07112 2.68353 2.68226 2.67214 2.07064 2.67214 2.07064 2.07059 1.92592 2.10491 2.10419 2.07409 2.10318 2.10318 2.07683 2.10592 2.08987 2.08740 2.08793 2.09618 2.09907 2.10302 2.08391 2.09626 2.10302 2.08391 2.09626 2.08929 2.05539 2.13851 2.09016 2.07437 2.11866 2.16510 2.07682 2.04127 2.09749 2.09014 2.09556 2.09749 2.09014 2.09556 2.08853 2.09733 2.09733 0.00000 3.14159 -1.56972 1.57017 1.57188 -1.57142 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14007 -0.00056 0.00015 -3.14047 -3.14007 0.00055 -0.00015 3.14047 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00002 -3.14109 3.14060 -0.00048 0.00002 3.14109 -3.14059 0.00048 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00012 -3.14121 3.14096 -0.00014 0.00012 3.14121 -3.14095 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001205 0.000305 0.009583 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.451695e-05 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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 10 11 12 23 5 6 7 8 9 11 16 10 17 13 18 14 19 12 12 15 20 15 21 22 1.9672 1.947 1.3867 0.9936 1.5028 1.4197 1.4166 1.4196 1.4196 1.4071 1.0937 1.4068 1.0936 1.414 1.0961 1.414 1.0961 1.4207 1.4204 1.4146 1.0959 1.4146 1.0959 1.0959 -DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 5 6 4 4 8 4 4 11 4 4 10 5 5 13 5 5 14 1 1 7 2 2 6 3 3 10 8 8 15 9 9 15 13 13 14 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 15 15 15 23 6 7 7 8 9 9 11 16 16 10 17 17 13 18 18 14 19 19 7 12 12 6 12 12 10 11 11 15 20 20 15 21 21 14 22 22 110.4451 120.5779 120.5567 118.8654 120.4955 120.4953 119.009 120.7204 119.643 119.6366 119.7755 119.9906 120.234 120.4894 119.4066 120.104 120.4894 119.4065 120.1041 119.8346 117.9844 122.181 119.8791 118.9756 121.1453 123.9969 118.6907 117.3124 120.1649 119.7814 120.0537 120.1648 119.7815 120.0536 119.6825 120.1588 120.1587 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 7 7 2 2 6 6 8 8 20 20 9 9 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 10 11 8 9 8 9 11 16 11 16 10 17 10 17 13 18 13 18 14 19 14 19 2 12 2 12 1 12 1 12 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 14 22 14 22 13 22 13 -0.0004 179.9996 -89.9313 89.9461 90.0687 -90.0538 180.0 0.0001 0.0 180.0 -180.0001 -0.0003 0.0 179.9998 179.8946 -0.05 0.0154 -179.9292 -179.8946 0.0499 -0.0153 179.9291 180.0002 0.0001 0.0001 -180.0 179.9998 0.0 0.0 -179.9998 -0.0025 -179.9751 179.9417 -0.0309 0.0024 179.975 -179.9416 0.031 0.0002 -179.9998 180.0 0.0 -0.0001 -180.0002 180.0 0.0 -0.0106 -179.9816 179.962 -0.0091 0.0106 179.9817 -179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.93579999999986 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21363 0.79805 1.26842 1.03472 1.36784 0.43972 0.24110 0.54664 0.01764 0.01081 0.01940 1.21306 0.79448 1.28751 1.02138 1.35653 0.43028 0.23296 0.53965 0.02343 0.01729 0.02161 1.13225 0.85945 0.94668 0.89715 1.01734 1.15230 1.30423 0.23725 0.33636 0.51281 1.17430 0.81387 0.75273 0.42106 0.91755 0.91325 0.79570 -0.10783 -0.21403 0.23576 1.17432 0.81385 0.75353 0.43340 0.90805 0.78206 0.92961 -0.13479 0.23614 -0.16983 1.17436 0.81392 0.75320 0.52981 0.90888 0.94667 0.77297 0.05358 0.17352 0.21613 1.17435 0.81394 0.75254 0.52954 0.90385 0.94800 0.77929 0.05941 0.17225 0.21770 1.17437 0.81399 0.75394 0.53398 0.92863 0.76228 0.93440 0.06644 0.24174 0.17838 1.17437 0.81399 0.75394 0.53398 0.92863 0.76228 0.93440 0.06643 0.24174 0.17839 1.17435 0.81399 0.73211 0.70986 0.91736 0.79473 0.88065 0.16049 -0.08304 0.31029 1.17438 0.81397 0.73554 0.71709 0.91957 0.81059 0.85402 0.12634 -0.06844 0.29115 1.17434 0.81394 0.77177 0.25052 0.78518 0.94270 0.84222 0.02045 -0.31407 0.15763 1.17439 0.81412 0.75651 0.50873 0.92682 0.75340 0.93977 0.01459 0.24048 0.09311 1.17439 0.81412 0.75651 0.50873 0.92682 0.75340 0.93977 0.01460 0.24048 0.09311 1.17439 0.81415 0.75575 0.52257 0.94560 0.75716 0.91730 0.14449 0.24169 -0.03148 0.51097 0.22014 0.51130 0.22171 0.51787 0.22981 0.51787 0.22981 0.51896 0.24776 0.51896 0.24776 0.51903 0.24625 0.46900 0.16676 -1.7852 1.5902 -0.0002 2.3908 -97.0452 -106.6213 -102.0770 7.6883 -0.0004 0.0016 4.8693 -4.7068 -0.1625 7.6883 -0.0004 0.0016 -182.8893 -4.1460 -0.0113 -37.0571 34.0361 -0.0052 -72.0293 -1.6849 -0.0022 -0.0033 -4486.2162 -1745.7997 -347.4473 160.9211 -0.1041 -12.5811 0.0575 -0.1009 0.0905 -1129.3651 -846.0545 -389.0875 0.0478 -0.0314 -3.3240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.93579999999986 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810175 0.000000 3.173954 3.068264 0.000000 4.261664 4.252616 4.252927 0.000000 5.461103 5.444774 5.755552 1.502796 0.000000 4.767799 2.915545 3.711886 1.419701 2.538628 0.000000 2.932971 4.769568 3.761870 1.416598 2.535690 2.442146 0.000000 6.206486 6.186834 6.590405 2.537504 1.419605 3.414990 3.413428 0.000000 6.206338 6.186982 6.590404 2.537503 1.419606 3.415101 3.413312 2.446460 0.000000 1.967198 4.229424 2.478780 2.442325 3.823043 2.800648 1.406751 4.675901 4.675816 0.000000 4.238929 1.947033 2.414937 2.456906 3.833347 1.407075 2.822543 4.683951 4.684031 2.426467 0.000000 2.917336 2.913442 1.386722 2.866998 4.369785 2.462714 2.475074 5.235103 5.235100 1.420653 1.420438 0.000000 7.461057 7.436579 7.984021 3.837329 2.459995 4.688844 4.688261 1.413990 2.825561 6.014163 6.020103 6.618169 0.000000 7.460934 7.436701 7.984020 3.837328 2.459995 4.688924 4.688177 2.825562 1.413989 6.014096 6.020164 6.618166 2.446159 0.000000 8.018605 7.992223 8.600417 4.347863 2.845068 5.214258 5.213858 2.451627 2.451627 6.585888 6.591266 7.214837 1.414558 1.414559 0.000000 5.861499 3.009660 4.581290 2.178946 2.746672 1.093738 3.434359 3.460676 3.460873 3.894374 2.167524 3.448095 4.556197 4.556346 5.018809 0.000000 3.033271 5.863161 4.648872 2.179797 2.749232 3.437071 1.093616 3.465262 3.465065 2.173536 3.916129 3.460751 4.562883 4.562733 5.026108 4.343731 0.000000 6.013328 5.995831 6.311579 2.741597 2.178262 3.456135 3.455129 1.096122 3.439006 4.539172 4.547001 5.033079 2.180741 3.921683 3.444966 3.585470 3.589736 0.000000 6.013055 5.996099 6.311576 2.741593 2.178262 3.456327 3.454925 3.439005 1.096122 4.539015 4.547144 5.033071 3.921683 2.180741 3.444966 3.585806 3.589398 4.343122 0.000000 8.159125 8.133405 8.709935 4.713109 3.450142 5.500568 5.500548 2.177127 3.921503 6.780709 6.785631 7.376332 1.095948 3.440653 2.180568 5.332495 5.339804 2.508125 5.017622 0.000000 8.158925 8.133605 8.709935 4.713108 3.450143 5.500690 5.500422 3.921503 2.177127 6.780605 6.785728 7.376329 3.440653 1.095948 2.180568 5.332722 5.339577 5.017622 2.508127 4.348447 0.000000 9.049736 9.020972 9.696261 5.443755 3.940961 6.284664 6.284770 3.445034 3.445033 7.666216 7.670546 8.310726 2.181649 2.181649 1.095893 6.025154 6.033330 4.350903 4.350903 2.513996 2.513994 0.000000 2.550888 4.061756 0.993582 4.716493 6.201061 4.428245 3.939384 7.023049 7.023009 2.540165 3.251948 1.967937 8.410604 8.410571 9.028576 5.383113 4.653599 6.730440 6.730364 9.125947 9.125893 10.120355 0.000000 0.3359634 0.2178377 0.1387430 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= 165 165 165 166 166 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 5460 NPrTT= 27337 LenC2= 5107 LenP2D= 17490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -563.108579429837 -563.166660888740 -0.058081458903 -563.309160674663 -0.142499785924 -563.310681829309 -0.001521154646 -563.326658646094 -0.015976816785 -563.327363468516 -0.000704822422 -563.327408828921 -0.000045360404 -563.327421089814 -0.000012260894 -563.327421443480 -0.000000353666 -563.327421570429 -0.000000126949 -563.327421581211 -0.000000010782 -563.327421581504 -0.000000000293 -563.327421581526 -0.000000000022 -563.327421581529 -0.000000000003 -563.327421582 14 5.434316556100e+02 -2.943630834253e+03 1.015269392318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288910. IVT= 105284 IEndB= 105284 NGot= 939524096 MDV= 838648507 LenX= 838648507 LenY= 838619842 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.02348337e-01 6.25647821e-01 -7.74338912e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013736714 0.019712913 -0.000001363 0.010255237 -0.015842747 0.000002441 0.030766986 0.007004227 0.000001095 -0.003432473 -0.000660143 -0.000000447 0.006854912 0.000317771 0.000002380 -0.005737802 -0.007243119 0.000000782 -0.004798000 0.008840870 -0.000000052 0.001620641 -0.000005360 -0.005762835 0.001624435 -0.000001064 0.005759098 -0.009852599 -0.014119928 0.000001855 -0.007561189 0.009765226 -0.000001106 -0.002478596 -0.002624669 -0.000000690 -0.005984007 -0.000060430 -0.009369376 -0.005989327 -0.000058855 0.009367100 -0.010696758 -0.000059204 0.000002333 0.000575246 0.000305721 -0.000000638 0.000169899 -0.000084693 -0.000000850 0.002829812 0.000018445 -0.003497420 0.002829684 0.000019144 0.003498325 -0.002450573 -0.000017417 -0.003935180 -0.002450110 -0.000015302 0.003934722 -0.004930706 -0.000029955 -0.000000230 -0.004901424 -0.005161430 0.000000055 0.030766986 0.006841045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.334185500163 -563.334291737278 -0.000106237114 -563.334253995131 0.000037742147 -563.334303715894 -0.000049720763 -563.334305505268 -0.000001789373 -563.334305635200 -0.000000129932 -563.334305649511 -0.000000014311 -563.334305650905 -0.000000001394 -563.334305651076 -0.000000000171 -563.334305651088 -0.000000000012 -563.334305651 10 5.427803154287e+02 -2.920138063458e+03 1.003852082384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288910. IVT= 105284 IEndB= 105284 NGot= 939524096 MDV= 838648507 LenX= 838648507 LenY= 838619842 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21549 0.78937 1.25578 1.03377 1.36717 0.44503 0.26175 0.55686 0.01685 0.01011 0.01978 1.21465 0.78808 1.28043 1.01484 1.35752 0.43805 0.24411 0.54752 0.02306 0.01673 0.02183 1.13230 0.85940 0.95020 0.90318 1.00756 1.14363 1.30585 0.25346 0.31772 0.51535 1.17435 0.81391 0.75139 0.44841 0.90611 0.90396 0.79060 -0.10899 -0.20022 0.23993 1.17437 0.81390 0.75140 0.45987 0.89359 0.78022 0.92099 -0.13433 0.23837 -0.16506 1.17439 0.81395 0.75384 0.54251 0.89984 0.94510 0.76922 0.05258 0.16753 0.22052 1.17438 0.81397 0.75350 0.54325 0.89601 0.94644 0.77526 0.06144 0.16802 0.22157 1.17441 0.81402 0.75372 0.55041 0.92019 0.75637 0.92773 0.06220 0.24627 0.17204 1.17441 0.81402 0.75372 0.55041 0.92019 0.75637 0.92773 0.06218 0.24627 0.17205 1.17446 0.81399 0.73553 0.70760 0.90290 0.76852 0.87270 0.14046 -0.05477 0.30264 1.17445 0.81398 0.73684 0.71780 0.90752 0.79123 0.84773 0.11715 -0.04626 0.28597 1.17438 0.81397 0.76980 0.28664 0.78098 0.93220 0.83611 0.02265 -0.29400 0.16797 1.17442 0.81415 0.75633 0.52035 0.91743 0.75028 0.93346 0.01618 0.24447 0.09060 1.17442 0.81415 0.75633 0.52035 0.91743 0.75028 0.93346 0.01619 0.24446 0.09058 1.17443 0.81417 0.75586 0.53583 0.93994 0.75098 0.90918 0.14071 0.24447 -0.02934 0.51040 0.22100 0.51030 0.22135 0.51462 0.23890 0.51462 0.23890 0.51548 0.25458 0.51548 0.25458 0.51547 0.25291 0.47404 0.16640 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 Br Br O C C C C C C C C C C C C H H H H H H H H 0.028032 0.053177 -0.388641 0.280550 0.266670 -0.339472 -0.353834 -0.377357 -0.377356 -0.364025 -0.346427 0.509299 -0.217669 -0.217669 -0.236253 0.268597 0.268352 0.246486 0.246486 0.229938 0.229938 0.231617 0.359560 0.00000 -8.94663461e-01 6.08907784e-01 -9.61925785e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2740 1.5477 -0.0002 2.7507 -98.3924 -107.2213 -102.3937 7.6072 -0.0006 0.0019 4.2767 -4.5522 0.2754 7.6072 -0.0006 0.0019 -204.7043 -3.7034 -0.0117 -39.0434 34.7296 -0.0062 -76.1425 -1.3687 -0.0025 -0.0054 -4709.7098 -1791.0734 -351.6112 164.2516 -0.1023 -16.5028 0.0318 -0.0945 0.0638 -1172.3967 -880.3540 -398.8918 0.0411 -0.0314 -4.1676 0 -563.3343057 8.955E-9 5.666E-4 3.179643,-3.3844254,0.2047824,5.6557697,-0.0004289,0.0014312 C01 [X(C12H8Br2O1)] -0.8946635 0.6089078 -0.0000962 @ 0.000419709 0.000594191 0.000000027 0.000132742 -0.000280119 0.000000089 0.000078761 -0.000850325 0.000000009 -0.000259197 -0.000889558 0.000000011 0.000226604 -0.000002901 0.000000769 -0.000156856 -0.000090328 -0.000000918 0.001021189 0.001318922 0.000000620 -0.000147549 0.000004152 0.000197256 -0.000146973 0.000005575 -0.000197914 -0.002218025 -0.002198647 0.000000053 -0.001133986 0.001803070 -0.000000256 0.000755493 -0.000408303 0.000000070 0.000100991 0.000005523 0.000333184 0.000100274 0.000005452 -0.000333544 0.000243845 0.000002712 0.000000394 0.000145616 0.000041891 0.000000096 0.000165777 -0.000175921 0.000000030 -0.000051694 -0.000001037 0.000108873 -0.000051805 -0.000001230 -0.000108831 0.000094596 0.000000987 0.000110014 0.000094715 0.000000901 -0.000109940 0.000130951 0.000000763 -0.000000068 0.000454824 0.001114230 -0.000000024 319.93579999999986 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243556 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.93579999999986 0 1 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26953.inp" -scrdir="/scratch/" chk=000243556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002214 0.000567 0.009827 0.002286 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.520779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.1713634367 168 382 168 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 23 23 23 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 0 319.93579999999986 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810175 0.000000 3.173953 3.068264 0.000000 4.261664 4.252616 4.252926 0.000000 5.461102 5.444774 5.755551 1.502796 0.000000 4.767799 2.915545 3.711886 1.419701 2.538628 0.000000 2.932972 4.769569 3.761871 1.416597 2.535690 2.442146 0.000000 6.206486 6.186834 6.590404 2.537504 1.419605 3.414990 3.413427 0.000000 6.206338 6.186982 6.590404 2.537503 1.419606 3.415101 3.413312 2.446460 0.000000 1.967198 4.229424 2.478780 2.442325 3.823042 2.800648 1.406751 4.675901 4.675816 0.000000 4.238929 1.947033 2.414937 2.456905 3.833346 1.407075 2.822544 4.683951 4.684030 2.426467 0.000000 2.917335 2.913443 1.386721 2.866998 4.369785 2.462715 2.475074 5.235103 5.235100 1.420653 1.420439 0.000000 7.461058 7.436580 7.984021 3.837330 2.459995 4.688845 4.688261 1.413991 2.825562 6.014163 6.020103 6.618169 0.000000 7.460934 7.436702 7.984020 3.837328 2.459995 4.688924 4.688176 2.825562 1.413990 6.014096 6.020164 6.618166 2.446159 0.000000 8.018604 7.992223 8.600416 4.347863 2.845068 5.214259 5.213857 2.451627 2.451627 6.585887 6.591266 7.214837 1.414558 1.414559 0.000000 5.861499 3.009660 4.581290 2.178947 2.746672 1.093739 3.434359 3.460675 3.460873 3.894374 2.167524 3.448096 4.556197 4.556346 5.018809 0.000000 3.033271 5.863162 4.648872 2.179797 2.749231 3.437072 1.093615 3.465262 3.465065 2.173536 3.916130 3.460752 4.562883 4.562733 5.026107 4.343731 0.000000 6.013328 5.995831 6.311579 2.741597 2.178262 3.456135 3.455128 1.096122 3.439005 4.539171 4.547002 5.033079 2.180740 3.921682 3.444965 3.585471 3.589736 0.000000 6.013056 5.996099 6.311576 2.741592 2.178261 3.456326 3.454925 3.439005 1.096122 4.539015 4.547144 5.033071 3.921683 2.180741 3.444966 3.585805 3.589398 4.343121 0.000000 8.159125 8.133406 8.709935 4.713109 3.450142 5.500568 5.500548 2.177127 3.921502 6.780708 6.785631 7.376332 1.095948 3.440653 2.180567 5.332495 5.339803 2.508125 5.017622 0.000000 8.158926 8.133605 8.709935 4.713108 3.450143 5.500690 5.500422 3.921503 2.177128 6.780606 6.785728 7.376329 3.440653 1.095948 2.180568 5.332722 5.339578 5.017622 2.508128 4.348446 0.000000 9.049736 9.020973 9.696261 5.443756 3.940961 6.284664 6.284770 3.445034 3.445033 7.666216 7.670546 8.310726 2.181650 2.181649 1.095893 6.025154 6.033330 4.350903 4.350903 2.513996 2.513994 0.000000 2.550888 4.061756 0.993582 4.716492 6.201061 4.428245 3.939385 7.023049 7.023009 2.540165 3.251948 1.967936 8.410604 8.410571 9.028575 5.383113 4.653599 6.730440 6.730364 9.125947 9.125893 10.120355 0.000000 C12H8Br2O 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 0 319.93579999999986 AuxInfo=1/0/N:15,13,14,8,9,6,7,5,4,11,10,12,2,1,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/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:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s10s11;s8;s9;s13s14;s6;s7;s8;s9;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3359634 0.2178377 0.1387430 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= 5460 NPrTT= 27337 LenC2= 5107 LenP2D= 17490. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -563.133978614682 -563.182111644009 -0.048133029327 -563.316597838342 -0.134486194333 -563.318163255101 -0.001565416759 -563.333389369856 -0.015226114755 -563.334235893501 -0.000846523645 -563.334293799367 -0.000057905866 -563.334306991921 -0.000013192554 -563.334307351560 -0.000000359639 -563.334307467753 -0.000000116193 -563.334307484780 -0.000000017028 -563.334307485040 -0.000000000260 -563.334307485110 -0.000000000070 -563.334307485102 0.000000000008 -563.334307485 14 5.427803159154e+02 -2.920138069854e+03 1.003852083017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289182. IVT= 105556 IEndB= 105556 NGot= 939524096 MDV= 838648235 LenX= 838648235 LenY= 838619570 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523694 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190745. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 8.29D-15 1.39D-09 XBig12= 4.27D+02 9.74D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.29D-15 1.39D-09 XBig12= 8.59D+01 2.22D+00. 69 vectors produced by pass 2 Test12= 8.29D-15 1.39D-09 XBig12= 5.48D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 8.29D-15 1.39D-09 XBig12= 1.62D-03 5.68D-03. 62 vectors produced by pass 4 Test12= 8.29D-15 1.39D-09 XBig12= 3.43D-07 6.25D-05. 15 vectors produced by pass 5 Test12= 8.29D-15 1.39D-09 XBig12= 2.63D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.39D-09 XBig12= 3.87D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.622 0.886 169.989 -0.005 -0.001 100.187 393.089 5.624 306.417 -0.009 0.004 193.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.400S 2018-01-20T17:19:37.000+01:00 -18.81388 -10.00308 -9.98165 -9.97455 -9.93811 -9.93529 -9.93199 -9.92929 -9.91658 -9.91655 -9.91630 -9.91622 -9.91598 -0.99908 -0.82253 -0.78918 -0.78328 -0.75314 -0.71316 -0.68352 -0.68158 -0.66985 -0.59026 -0.57233 -0.55450 -0.53558 -0.51728 -0.47881 -0.46019 -0.43599 -0.41415 -0.41048 -0.40418 -0.39419 -0.39213 -0.38201 -0.36786 -0.35355 -0.33085 -0.32386 -0.32076 -0.31175 -0.31064 -0.30618 -0.28543 -0.27302 -0.25451 -0.23666 -0.23362 -0.22956 -0.21419 -0.07984 -0.06770 -0.05244 -0.05093 -0.04374 -0.03411 0.01236 0.03779 0.04212 0.05008 0.05905 0.05966 0.07055 0.07788 0.08705 0.09122 0.11462 0.12454 0.13379 0.14415 0.14677 0.14700 0.16104 0.18027 0.19571 0.20054 0.20329 0.20385 0.23277 0.24652 0.25120 0.27704 0.27744 0.28024 0.29728 0.30419 0.31278 0.32864 0.33746 0.34250 0.34505 0.34814 0.35186 0.37342 0.37675 0.37892 0.37996 0.38283 0.38715 0.39269 0.39595 0.39992 0.40635 0.42122 0.42879 0.42933 0.44005 0.44880 0.45029 0.45995 0.46712 0.47260 0.49882 0.50559 0.51287 0.53260 0.54959 0.56722 0.58138 0.60641 0.61517 0.62725 0.63672 0.65690 0.66059 0.70513 0.73019 0.74224 0.77635 0.80052 0.82095 0.82639 0.88151 0.90764 0.90798 0.93644 0.95585 0.99023 1.00489 1.01802 1.02399 1.05879 1.08204 1.09901 1.14901 1.18613 1.23087 1.26854 1.30423 1.38448 1.48657 1.73420 7.35317 8.22812 22.23392 22.39181 22.51752 22.53840 22.54211 22.59332 22.62760 22.65404 22.65838 22.66599 22.76569 22.77179 41.51366 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 Br Br O C C C C C C C C C C C C H H H H H H H H 0.028040 0.053181 -0.388641 0.280553 0.266670 -0.339492 -0.353817 -0.377358 -0.377356 -0.364055 -0.346425 0.509319 -0.217669 -0.217669 -0.236253 0.268602 0.268346 0.246487 0.246486 0.229939 0.229938 0.231616 0.359560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O C C C C C C C C C C C C 0.028040 0.053181 -0.029081 0.280553 0.266670 -0.070889 -0.085472 -0.130871 -0.130870 -0.364055 -0.346425 0.509319 0.012270 0.012269 -0.004637 0.00000 -8.87935230e-01 -6.18671268e-01 9.68483108e-05 2.27621835e+02 8.86377723e-01 1.69988982e+02 -5.23768149e-03 -5.86733480e-04 1.00187234e+02 -44.8504 -2.7818 -2.4610 -0.0005 -0.0003 0.0005 7.2107 53.1239 60.9428 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 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 -44.7961 53.1213 60.9410 83.4848 118.6902 173.7358 196.3604 219.6712 224.3792 255.5690 291.0842 348.4297 396.4604 398.0810 418.0837 487.3988 490.4104 565.2614 584.5683 601.5528 632.3991 698.1139 710.9097 721.8821 722.2842 774.3242 838.8666 852.1227 875.4417 895.6316 921.6946 974.1294 987.2159 996.7974 1013.3194 1034.4573 1059.2384 1076.7830 1128.1014 1172.9938 1186.8781 1223.8213 1255.1688 1300.3218 1309.8176 1352.1895 1366.5742 1378.3883 1427.7096 1451.9678 1489.4255 1543.7589 1582.2031 1592.0001 1610.8206 3123.1358 3128.7203 3140.3646 3149.5743 3164.3432 3164.5749 3167.5691 3500.9653 3.9053 7.6661 5.7527 10.6464 21.4453 4.5793 6.0028 16.0343 6.7100 7.6301 8.5401 5.5878 5.2214 2.8429 1.1077 4.5404 5.4369 3.5605 8.6645 5.2684 5.2017 3.8738 2.1605 6.3667 5.0925 2.0832 7.1863 1.2433 1.4818 1.3604 1.4024 1.3837 6.2402 1.3119 5.0097 3.0607 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