Gaussian 09 GINC-KIMIK2028 CBGUSER 000258744 EM64L-G09RevD.01 21-Feb-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 477.75109999999984 0 1 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13289.inp" -scrdir="/scratch/" chk=000258744.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 000258744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 15 16 17 12 13 14 15 8 9 18 7 8 10 9 11 12 13 14 19 15 20 16 17 16 17 21 22 1.8888 1.8889 1.9075 1.9075 1.4053 1.4053 1.0093 1.4502 1.44 1.3977 1.44 1.3977 1.4009 1.4009 1.3941 1.0915 1.3941 1.0915 1.3871 1.3871 1.4112 1.4112 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 6 6 14 7 7 15 1 1 8 2 2 9 3 3 10 4 4 11 12 12 14 13 13 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 8 10 10 9 11 11 6 12 12 7 13 13 14 19 19 15 20 20 8 16 16 9 17 17 10 16 16 11 17 17 14 21 21 15 22 22 106.8251 126.5874 126.5875 106.2653 134.5096 119.2251 106.2652 134.5097 119.2251 110.3222 128.4446 121.2333 110.3223 128.4444 121.2333 118.0873 120.3233 121.5895 118.0873 120.3231 121.5896 116.2378 124.5765 119.1857 116.2379 124.5765 119.1856 118.7833 118.0787 123.138 118.7833 118.0787 123.138 119.1306 120.4593 120.4101 119.1307 120.4593 120.41 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 18 18 8 8 18 18 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 6 6 19 19 7 7 20 20 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 12 6 12 7 13 7 13 9 11 9 11 5 12 5 12 14 19 14 19 5 13 5 13 15 20 15 20 1 16 1 16 2 17 2 17 3 16 3 16 4 17 4 17 14 21 14 21 15 22 15 22 12 21 12 21 13 22 13 22 -0.0039 179.9983 -179.9916 0.0106 0.0036 -179.998 179.9913 -0.0103 -0.0005 179.9989 -179.9989 0.0004 0.0027 -179.9993 -179.9985 -0.0006 179.9979 -0.0018 -0.0004 179.9999 -0.002 179.9995 179.9986 0.0001 -179.9973 0.0024 0.002 -179.9983 0.0007 179.9992 -179.9969 0.0016 -0.0032 179.9986 179.995 -0.0032 -179.9991 0.0002 0.0007 -180.0 179.9999 -0.0009 0.0003 179.9994 179.9967 -0.002 -0.0017 179.9997 -179.9938 0.0034 0.0042 -179.9986 -179.9999 -0.0012 0.0008 179.9994 179.9969 -0.0003 -0.0022 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5886 NPrTT= 28753 LenC2= 5643 LenP2D= 19292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 3.65D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01622 0.01631 0.01688 0.01764 0.01775 0.01781 0.01826 0.02031 0.02031 0.02073 0.02073 0.02102 0.02102 0.02144 0.02144 0.02161 0.02161 0.02180 0.02181 0.14803 0.16000 0.16000 0.16000 0.16014 0.16653 0.17888 0.18196 0.18807 0.22069 0.23498 0.23527 0.23771 0.24309 0.25000 0.25000 0.25000 0.25000 0.25056 0.25073 0.25674 0.34338 0.34356 0.34424 0.34638 0.34729 0.35676 0.38266 0.42040 0.42410 0.42619 0.42832 0.43381 0.43949 0.44241 0.45342 0.46210 0.46222 0.46570 0.47269 0.48874 RFO step: Lambda=-6.45634395D-07. 1 2 0.00024398 0.00000003 0.00000003 0.00000001 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 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 D57 D58 D59 D60 3.69619 3.69619 3.70651 3.70651 2.64070 2.64070 1.92661 2.75703 2.71912 2.67250 2.71912 2.67250 2.66036 2.66036 2.65646 2.06540 2.65646 2.06540 2.65639 2.65639 2.68657 2.68657 2.06441 2.06441 1.90108 2.19105 2.19105 1.85802 2.32717 2.09800 1.85802 2.32717 2.09800 1.90383 2.27618 2.10318 1.90383 2.27618 2.10318 2.05543 2.11827 2.10949 2.05543 2.11827 2.10949 2.08632 2.10725 2.08962 2.08632 2.10725 2.08962 2.08010 2.05986 2.14322 2.08010 2.05986 2.14322 2.07693 2.10288 2.10337 2.07693 2.10288 2.10337 -0.00001 3.14159 -3.14155 0.00005 0.00001 -3.14159 3.14155 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00019 0.00019 0.00010 0.00010 0.00005 0.00005 -0.00001 -0.00001 0.00019 -0.00013 0.00019 -0.00013 -0.00007 -0.00007 0.00006 0.00001 0.00006 0.00001 0.00018 0.00018 -0.00007 -0.00007 -0.00003 -0.00003 -0.00009 0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00007 -0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00013 0.00009 0.00003 -0.00013 0.00009 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00008 0.00003 0.00006 -0.00008 0.00003 0.00006 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00096 0.00096 0.00052 0.00052 0.00010 0.00010 -0.00001 -0.00006 0.00049 -0.00031 0.00049 -0.00031 -0.00020 -0.00020 0.00012 0.00005 0.00012 0.00005 0.00039 0.00039 -0.00017 -0.00017 -0.00010 -0.00010 -0.00040 0.00020 0.00020 -0.00013 0.00001 0.00012 -0.00013 0.00001 0.00012 0.00033 -0.00006 -0.00026 0.00033 -0.00006 -0.00026 0.00011 0.00000 -0.00011 0.00011 0.00000 -0.00011 -0.00013 0.00000 0.00012 -0.00013 0.00000 0.00012 -0.00014 0.00024 -0.00010 -0.00014 0.00024 -0.00010 0.00001 -0.00024 0.00023 0.00001 -0.00024 0.00023 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 0.00098 0.00055 0.00055 0.00008 0.00008 -0.00002 -0.00003 0.00050 -0.00032 0.00050 -0.00032 -0.00028 -0.00028 0.00012 0.00003 0.00012 0.00003 0.00040 0.00040 -0.00019 -0.00019 -0.00012 -0.00012 -0.00036 0.00018 0.00018 -0.00013 -0.00002 0.00015 -0.00013 -0.00002 0.00015 0.00031 0.00001 -0.00032 0.00031 0.00001 -0.00032 0.00007 0.00004 -0.00011 0.00007 0.00004 -0.00011 -0.00009 -0.00012 0.00022 -0.00009 -0.00012 0.00022 -0.00016 0.00021 -0.00005 -0.00016 0.00021 -0.00005 -0.00007 -0.00021 0.00028 -0.00007 -0.00021 0.00028 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.69717 3.69717 3.70706 3.70706 2.64078 2.64078 1.92659 2.75700 2.71962 2.67218 2.71962 2.67218 2.66008 2.66008 2.65658 2.06543 2.65658 2.06543 2.65679 2.65679 2.68638 2.68638 2.06429 2.06429 1.90072 2.19123 2.19123 1.85789 2.32715 2.09815 1.85789 2.32715 2.09815 1.90414 2.27619 2.10285 1.90414 2.27619 2.10285 2.05550 2.11831 2.10938 2.05550 2.11831 2.10938 2.08622 2.10713 2.08983 2.08622 2.10713 2.08983 2.07994 2.06007 2.14318 2.07994 2.06007 2.14318 2.07686 2.10267 2.10365 2.07686 2.10267 2.10365 0.00000 3.14159 -3.14156 0.00003 0.00000 -3.14159 3.14156 -0.00003 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000054 0.001210 0.000244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.139296e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 15 16 17 12 13 14 15 8 9 18 7 8 10 9 11 12 13 14 19 15 20 16 17 16 17 21 22 1.9559 1.9559 1.9614 1.9614 1.3974 1.3974 1.0195 1.459 1.4389 1.4142 1.4389 1.4142 1.4078 1.4078 1.4057 1.093 1.4057 1.093 1.4057 1.4057 1.4217 1.4217 1.0924 1.0924 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 6 6 14 7 7 15 1 1 8 2 2 9 3 3 10 4 4 11 12 12 14 13 13 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 8 10 10 9 11 11 6 12 12 7 13 13 14 19 19 15 20 20 8 16 16 9 17 17 10 16 16 11 17 17 14 21 21 15 22 22 108.9241 125.538 125.538 106.4567 133.3369 120.2063 106.4567 133.3369 120.2063 109.0812 130.4157 120.5031 109.0812 130.4157 120.5031 117.7675 121.3678 120.8648 117.7675 121.3678 120.8648 119.5371 120.7368 119.7261 119.5371 120.7368 119.7261 119.1811 118.0212 122.7977 119.1811 118.0212 122.7977 118.9993 120.4864 120.5144 118.9993 120.4864 120.5144 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 18 18 8 8 18 18 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 6 6 19 19 7 7 20 20 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 12 6 12 7 13 7 13 9 11 9 11 5 12 5 12 14 19 14 19 5 13 5 13 15 20 15 20 1 16 1 16 2 17 2 17 3 16 3 16 4 17 4 17 14 21 14 21 15 22 15 22 12 21 12 21 13 22 13 -0.0006 179.9997 -179.9975 0.0029 0.0006 -179.9997 179.9974 -0.0029 -0.0001 -180.0001 -180.0 0.0 0.0004 180.0001 -179.9996 0.0 179.9998 -0.0001 -0.0001 -180.0 -0.0003 179.9999 179.9997 -0.0001 -179.9998 0.0001 0.0002 180.0001 -0.0004 -180.0003 180.0 0.0001 0.0004 -179.9998 -179.9999 -0.0001 -179.9997 0.0001 0.0002 -180.0 179.9998 -0.0001 -0.0001 -180.0 -180.0 0.0 -0.0001 179.9999 180.0 -0.0001 0.0002 -179.9999 179.9999 -0.0002 0.0001 -180.0 -180.0 0.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 477.75109999999984 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701734 0.000000 5.754396 9.123584 0.000000 9.123583 5.754395 8.791484 0.000000 3.165833 3.165833 6.056611 6.056611 0.000000 4.177837 5.071761 4.154862 5.478316 2.335378 0.000000 5.071761 4.177839 5.478315 4.154861 2.335379 1.450161 0.000000 2.805316 4.553833 4.664454 6.449622 1.405312 1.439965 2.312186 0.000000 4.553833 2.805318 6.449621 4.664453 1.405313 2.312184 1.439964 2.256785 0.000000 4.734094 6.469408 2.853581 6.174127 3.640563 1.397665 2.626438 2.447903 3.699639 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1.52594 -0.54021 -0.78126 2.11986 -2.52560 -2.43560 -1.60190 -0.47851 -0.87508 -0.65168 -0.32604 0.35311 -0.06495 0.08736 -0.05738 -0.02657 0.10844 -0.08913 0.00535 -0.01429 -0.07405 0.08100 0.09357 -0.04374 -0.07670 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21306 0.79594 1.36251 0.94835 1.36398 0.51409 0.16643 0.54146 0.01889 0.01130 0.01829 1.21306 0.79594 1.36251 0.94835 1.36398 0.51409 0.16643 0.54146 0.01889 0.01130 0.01829 1.21311 0.79432 1.15520 1.15486 1.36172 0.34287 0.34144 0.55044 0.01920 0.01814 0.01902 1.21311 0.79432 1.15519 1.15486 1.36172 0.34287 0.34144 0.55044 0.01920 0.01814 0.01902 1.15908 0.83113 0.82188 0.74468 0.95573 1.00545 1.17067 0.16587 0.16473 0.46106 1.17426 0.81379 0.75155 0.41556 0.91415 0.90491 0.82178 -0.12241 -0.15417 0.22525 1.17426 0.81379 0.75155 0.41556 0.91415 0.90491 0.82178 -0.12241 -0.15417 0.22525 1.17430 0.81384 0.75915 0.29231 0.88222 0.88443 0.83497 -0.18264 -0.02807 0.18657 1.17430 0.81384 0.75915 0.29231 0.88222 0.88443 0.83497 -0.18264 -0.02808 0.18657 1.17430 0.81397 0.74856 0.54691 0.90512 0.95613 0.78403 0.02538 0.18131 0.21118 1.17430 0.81397 0.74856 0.54691 0.90512 0.95613 0.78403 0.02538 0.18131 0.21118 1.17434 0.81396 0.72975 0.75152 0.93480 0.80193 0.86304 0.07800 -0.06229 0.28844 1.17434 0.81396 0.72975 0.75152 0.93480 0.80193 0.86303 0.07800 -0.06230 0.28844 1.17442 0.81399 0.74168 0.67829 0.86712 0.85622 0.84448 -0.00405 0.00918 0.28126 1.17442 0.81399 0.74168 0.67829 0.86712 0.85622 0.84448 -0.00405 0.00918 0.28126 1.17433 0.81402 0.75232 0.53432 0.95457 0.89137 0.79088 0.15640 -0.07971 0.19734 1.17433 0.81402 0.75232 0.53432 0.95457 0.89137 0.79088 0.15640 -0.07971 0.19734 0.48467 0.17948 0.51232 0.22421 0.51232 0.22421 0.50826 0.22787 0.50826 0.22787 0.0000 1.2948 0.0001 1.2948 -139.4864 -128.3651 -139.4307 0.0000 0.0001 -0.0003 -3.7257 7.3956 -3.6700 0.0000 0.0001 -0.0003 0.0058 -6.3351 0.0149 0.0019 12.7084 0.0046 0.0019 -6.4464 0.0028 -0.0002 -7245.7262 -3293.0184 -178.0571 -0.0049 0.0829 -0.0047 0.1539 0.0915 0.1927 -1826.4735 -1313.7951 -640.8185 0.0560 0.0262 -0.0015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.75109999999984 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050412 0.000000 5.823986 9.358780 0.000000 9.358780 5.823986 8.870131 0.000000 3.339497 3.339497 6.133275 6.133275 0.000000 4.275200 5.206210 4.232058 5.554408 2.310361 0.000000 5.206210 4.275200 5.554408 4.232058 2.310361 1.458956 0.000000 2.919338 4.720427 4.754120 6.540197 1.397396 1.438895 2.321290 0.000000 4.720427 2.919338 6.540197 4.754120 1.397396 2.321290 1.438895 2.274208 0.000000 4.820836 6.619093 2.917509 6.218608 3.641923 1.414227 2.638298 2.473471 3.721635 0.000000 6.619093 4.820836 6.218608 2.917509 3.641923 2.638298 1.414227 3.721635 2.473471 3.400088 0.000000 1.955938 5.840527 4.232664 7.894045 2.546658 2.471582 3.662199 1.407799 3.655916 2.865006 5.022729 0.000000 5.840527 1.955937 7.894045 4.232664 2.546658 3.662199 2.471582 3.655916 1.407799 5.022729 2.865006 5.005619 0.000000 4.257917 7.422141 1.961399 7.617701 4.172947 2.414232 3.839323 2.793068 4.657574 1.405737 4.769191 2.436153 6.042446 0.000000 7.422141 4.257917 7.617701 1.961399 4.172947 3.839323 2.414232 4.657574 2.793068 4.769191 1.405737 6.042446 2.436153 6.108397 0.000000 2.934648 7.117989 2.913466 8.374990 3.779479 2.835247 4.263702 2.433193 4.661266 2.482404 5.458458 1.405700 6.063640 1.421674 6.669168 0.000000 7.117989 2.934648 8.374990 2.913466 3.779479 4.263702 2.835247 4.661266 2.433193 5.458458 2.482404 6.063640 1.405700 6.669168 1.421674 6.950537 0.000000 3.050862 3.050862 6.877113 6.877113 1.019518 3.293494 3.293494 2.155989 2.155989 4.568404 4.568404 2.912789 2.912789 4.924515 4.924515 4.284046 4.284046 0.000000 5.913742 7.214942 3.023586 5.846920 4.502100 2.191751 2.987150 3.473682 4.299720 1.092965 3.285508 3.957856 5.458732 2.178779 4.689760 3.469758 5.627054 5.479532 0.000000 7.214942 5.913741 5.846920 3.023586 4.502100 2.987150 2.191751 4.299720 3.473682 3.285508 1.092965 5.458732 3.957856 4.689760 2.178779 5.627054 3.469758 5.479532 2.823453 0.000000 3.050654 8.014094 3.003670 9.462328 4.703378 3.927530 5.354283 3.427480 5.691262 3.464370 6.547079 2.174301 7.082604 2.189009 7.761269 1.092440 8.017669 5.067389 4.361328 6.682027 0.000000 8.014094 3.050654 9.462328 3.003670 4.703378 5.354283 3.927530 5.691262 3.427480 6.547079 3.464370 7.082604 2.174301 7.761269 2.189009 8.017669 1.092440 5.067389 6.682027 4.361328 9.076937 0.000000 0.1845335 0.0940784 0.0623111 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= 182 182 182 182 182 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 28753 LenC2= 5639 LenP2D= 19215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 4.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -567.651981920118 -567.678800226943 -0.026818306824 -567.824113580982 -0.145313354039 -567.824992691873 -0.000879110891 -567.859482283247 -0.034489591374 -567.859701876147 -0.000219592900 -567.859808561251 -0.000106685104 -567.859809516344 -0.000000955094 -567.859810276476 -0.000000760132 -567.859810347768 -0.000000071292 -567.859810357842 -0.000000010074 -567.859810358233 -0.000000000391 -567.859810358247 -0.000000000014 -567.859810358234 0.000000000013 -567.859810358 14 5.302839299211e+02 -3.224413925317e+03 1.162952519572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136800. IVT= 122370 IEndB= 122370 NGot= 939524096 MDV= 794553017 LenX= 794553017 LenY= 794518720 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.39836256e-06 5.09407181e-01 2.01153987e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.012448142 0.024613674 -0.000001383 0.012447901 0.024613387 -0.000001916 -0.014811140 -0.014182073 0.000001862 0.014811364 -0.014182151 0.000001671 0.000000151 -0.029829734 0.000007766 0.003483619 0.015286940 0.000000694 -0.003483833 0.015287514 -0.000000404 0.006718220 0.002355167 -0.000005066 -0.006717537 0.002356743 -0.000003411 0.004768146 -0.010207058 0.000000392 -0.004768775 -0.010208245 0.000001112 0.015586711 -0.007861240 0.000000025 -0.015587837 -0.007861415 0.000002256 0.001890840 0.002837713 0.000000812 -0.001891172 0.002837648 0.000000820 -0.014594719 0.000178730 -0.000000903 0.014595559 0.000178657 -0.000003335 0.000000069 0.008157279 -0.000001604 -0.001614790 -0.001686765 0.000000300 0.001615312 -0.001685941 0.000000394 0.000532249 -0.000499434 0.000000156 -0.000532195 -0.000499396 -0.000000236 0.029829734 0.008907503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.869309934177 -567.869331194295 -0.000021260119 -567.869325677925 0.000005516371 -567.869334057941 -0.000008380016 -567.869334440707 -0.000000382766 -567.869334458770 -0.000000018063 -567.869334461434 -0.000000002665 -567.869334461556 -0.000000000121 -567.869334461583 -0.000000000027 -567.869334461568 0.000000000015 -567.869334462 10 5.297255917677e+02 -3.202191731214e+03 1.152117109453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136800. IVT= 122370 IEndB= 122370 NGot= 939524096 MDV= 794553017 LenX= 794553017 LenY= 794518720 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21501 0.79071 1.33836 0.95367 1.36395 0.51053 0.19495 0.55060 0.02087 0.01112 0.01940 1.21501 0.79071 1.33836 0.95367 1.36395 0.51053 0.19495 0.55060 0.02087 0.01112 0.01940 1.21464 0.78823 1.15129 1.14486 1.36197 0.35493 0.34853 0.55701 0.01934 0.01781 0.01977 1.21464 0.78823 1.15129 1.14487 1.36197 0.35493 0.34853 0.55701 0.01934 0.01781 0.01977 1.15907 0.83115 0.82095 0.74612 0.95606 1.00528 1.17387 0.13382 0.18010 0.45551 1.17428 0.81381 0.74985 0.44118 0.90678 0.90097 0.82165 -0.11686 -0.14296 0.22921 1.17428 0.81381 0.74985 0.44118 0.90678 0.90097 0.82165 -0.11686 -0.14296 0.22921 1.17429 0.81388 0.75924 0.29190 0.88230 0.88602 0.83697 -0.18184 -0.02576 0.18705 1.17429 0.81388 0.75924 0.29190 0.88229 0.88602 0.83697 -0.18184 -0.02577 0.18705 1.17433 0.81399 0.74915 0.55919 0.89735 0.95283 0.77889 0.02677 0.17459 0.21443 1.17433 0.81399 0.74915 0.55919 0.89735 0.95283 0.77889 0.02677 0.17459 0.21443 1.17442 0.81397 0.73007 0.76454 0.91870 0.77743 0.85777 0.05714 -0.01438 0.28250 1.17442 0.81397 0.73007 0.76454 0.91870 0.77743 0.85777 0.05714 -0.01438 0.28250 1.17450 0.81400 0.74286 0.68252 0.85402 0.83871 0.83725 0.00701 0.01499 0.27732 1.17450 0.81400 0.74286 0.68252 0.85402 0.83871 0.83725 0.00701 0.01499 0.27732 1.17436 0.81404 0.75447 0.54042 0.95307 0.88303 0.78475 0.15639 -0.09131 0.20483 1.17436 0.81404 0.75447 0.54042 0.95307 0.88303 0.78475 0.15639 -0.09131 0.20483 0.48168 0.17624 0.51094 0.22697 0.51094 0.22697 0.50809 0.22367 0.50809 0.22367 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 Br Br Br Br N C C C C C C C C C C C C H H H H H 0.030815 0.030815 0.021620 0.021620 -0.461928 0.222098 0.222098 0.375980 0.375980 -0.341520 -0.341520 -0.362168 -0.362168 -0.243182 -0.243182 -0.174047 -0.174047 0.342082 0.262089 0.262089 0.268238 0.268238 0.00000 -8.68453586e-07 4.69494800e-01 -2.31107201e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.1933 -0.0001 1.1933 -140.5611 -129.1727 -140.1401 0.0000 0.0000 -0.0009 -3.9364 7.4519 -3.5155 0.0000 0.0000 -0.0009 0.0057 -6.7721 0.0107 0.0019 13.0645 0.0019 0.0019 -6.2153 0.0026 -0.0004 -7529.8614 -3411.9031 -179.9119 -0.0045 0.0739 -0.0047 0.1380 0.0848 0.1741 -1884.4179 -1368.1230 -663.2345 0.0490 0.0263 -0.0014 0 -567.8693345 4.415E-9 1.065E-4 -2.926654,5.5403228,-2.6136689,-0.00003,0.0000053,-0.0006572 C01 [X(C12H5Br4N1)] -0.0000009 0.4694948 -0.0000231 @ -0.000036910 0.000182016 -0.000000039 0.000036913 0.000182023 -0.000000056 -0.000051387 -0.000089021 0.000000007 0.000051386 -0.000089025 0.000000021 0.000000005 0.000203060 0.000001503 -0.000081102 -0.000303169 0.000000057 0.000081109 -0.000303188 -0.000000200 -0.000047053 0.000149738 -0.000000686 0.000047048 0.000149766 -0.000000525 0.000153597 0.000127664 0.000000048 -0.000153612 0.000127669 0.000000028 0.000212541 -0.000082664 0.000000182 -0.000212549 -0.000082685 0.000000331 -0.000062608 0.000143133 0.000000037 0.000062617 0.000143147 0.000000016 -0.000108033 -0.000233785 -0.000000044 0.000108038 -0.000233797 -0.000000157 0.000000000 -0.000009114 -0.000000628 -0.000003179 -0.000016229 0.000000020 0.000003179 -0.000016233 0.000000039 0.000040202 0.000025345 0.000000020 -0.000040204 0.000025349 0.000000028 477.75109999999984 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000258744 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Br4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 477.75109999999984 0 1 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25760.inp" -scrdir="/scratch/" chk=000258744-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 000258744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000304 0.000106 0.001673 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.617033e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.4796996065 184 408 184 56 56 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 22 22 22 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 0 477.75109999999984 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050413 0.000000 5.823986 9.358780 0.000000 9.358780 5.823986 8.870131 0.000000 3.339497 3.339496 6.133275 6.133274 0.000000 4.275200 5.206210 4.232058 5.554408 2.310361 0.000000 5.206210 4.275199 5.554409 4.232058 2.310360 1.458957 0.000000 2.919338 4.720428 4.754120 6.540197 1.397397 1.438895 2.321290 0.000000 4.720428 2.919338 6.540198 4.754119 1.397396 2.321291 1.438894 2.274209 0.000000 4.820836 6.619093 2.917509 6.218607 3.641923 1.414226 2.638298 2.473470 3.721635 0.000000 6.619094 4.820836 6.218608 2.917508 3.641923 2.638299 1.414227 3.721635 2.473471 3.400088 0.000000 1.955937 5.840527 4.232664 7.894044 2.546658 2.471582 3.662199 1.407799 3.655916 2.865007 5.022730 0.000000 5.840527 1.955937 7.894045 4.232664 2.546657 3.662199 2.471582 3.655916 1.407799 5.022729 2.865007 5.005619 0.000000 4.257917 7.422141 1.961399 7.617701 4.172947 2.414232 3.839324 2.793068 4.657575 1.405738 4.769192 2.436153 6.042446 0.000000 7.422141 4.257917 7.617701 1.961399 4.172946 3.839323 2.414232 4.657574 2.793067 4.769190 1.405736 6.042445 2.436153 6.108397 0.000000 2.934648 7.117990 2.913465 8.374990 3.779480 2.835248 4.263703 2.433194 4.661267 2.482404 5.458459 1.405701 6.063641 1.421674 6.669168 0.000000 7.117989 2.934647 8.374990 2.913466 3.779479 4.263702 2.835246 4.661266 2.433193 5.458457 2.482403 6.063640 1.405701 6.669168 1.421674 6.950537 0.000000 3.050863 3.050862 6.877114 6.877113 1.019518 3.293495 3.293494 2.155990 2.155989 4.568404 4.568404 2.912789 2.912788 4.924515 4.924514 4.284047 4.284045 0.000000 5.913741 7.214942 3.023586 5.846920 4.502099 2.191751 2.987151 3.473682 4.299720 1.092964 3.285508 3.957856 5.458732 2.178779 4.689760 3.469757 5.627054 5.479532 0.000000 7.214942 5.913741 5.846919 3.023586 4.502099 2.987150 2.191751 4.299719 3.473682 3.285507 1.092964 5.458732 3.957856 4.689760 2.178779 5.627054 3.469758 5.479531 2.823453 0.000000 3.050654 8.014094 3.003670 9.462328 4.703378 3.927529 5.354283 3.427480 5.691263 3.464370 6.547079 2.174301 7.082603 2.189009 7.761269 1.092439 8.017668 5.067389 4.361328 6.682027 0.000000 8.014094 3.050654 9.462329 3.003670 4.703377 5.354283 3.927529 5.691263 3.427480 6.547079 3.464370 7.082604 2.174301 7.761270 2.189010 8.017669 1.092440 5.067388 6.682028 4.361329 9.076937 0.000000 C12H5Br4N 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 0 477.75109999999984 AuxInfo=1/0/N:10,11,16,17,14,15,6,7,12,13,8,9,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:22BrBrBrBrNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s1s8;s2s9;s3s10;s4s11;s12s14;s13s15;s5;s10;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1845335 0.0940784 0.0623111 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= 5886 NPrTT= 28753 LenC2= 5639 LenP2D= 19215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 4.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -567.680108472797 -567.697138613715 -0.017030140918 -567.836248096146 -0.139109482431 -567.834766402477 0.001481693668 -567.868909383902 -0.034142981425 -567.869228919905 -0.000319536003 -567.869333087842 -0.000104167937 -567.869333552916 -0.000000465074 -567.869334398259 -0.000000845343 -567.869334450435 -0.000000052176 -567.869334461175 -0.000000010740 -567.869334461339 -0.000000000164 -567.869334461369 -0.000000000030 -567.869334461363 0.000000000006 -567.869334461 14 5.297255921301e+02 -3.202191740629e+03 1.152117114431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021378. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 1.04D-14 1.45D-09 XBig12= 7.41D+02 1.76D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.04D-14 1.45D-09 XBig12= 1.47D+02 2.54D+00. 66 vectors produced by pass 2 Test12= 1.04D-14 1.45D-09 XBig12= 2.00D+00 2.57D-01. 66 vectors produced by pass 3 Test12= 1.04D-14 1.45D-09 XBig12= 4.13D-03 7.87D-03. 65 vectors produced by pass 4 Test12= 1.04D-14 1.45D-09 XBig12= 1.86D-06 1.52D-04. 20 vectors produced by pass 5 Test12= 1.04D-14 1.45D-09 XBig12= 4.04D-10 2.26D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.45D-09 XBig12= 7.37D-14 3.69D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.45D-09 XBig12= 2.80D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.170 -0.021 268.474 -0.001 -0.012 64.701 551.891 0.000 523.272 -0.010 -0.041 93.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1482.600S 2018-02-21T20:53:40.000+01:00 -14.07624 -9.98993 -9.98992 -9.98475 -9.98474 -9.98141 -9.98140 -9.95073 -9.95053 -9.94715 -9.94715 -9.94306 -9.94305 -0.93991 -0.83111 -0.82143 -0.78954 -0.78674 -0.76700 -0.75212 -0.72305 -0.69713 -0.69057 -0.68197 -0.62016 -0.58119 -0.57283 -0.54771 -0.52211 -0.50533 -0.46941 -0.45669 -0.43567 -0.42543 -0.42340 -0.42018 -0.41340 -0.41263 -0.37169 -0.36891 -0.35975 -0.34347 -0.34258 -0.34213 -0.31772 -0.31395 -0.28380 -0.28294 -0.28256 -0.27281 -0.26646 -0.26646 -0.25570 -0.23916 -0.22862 -0.20804 -0.09668 -0.08191 -0.07731 -0.06624 -0.05030 -0.04541 -0.04429 -0.03556 0.00792 0.02780 0.02887 0.03091 0.03816 0.04138 0.04799 0.04856 0.05130 0.05445 0.06062 0.06478 0.07105 0.08397 0.09442 0.09957 0.11542 0.11656 0.15451 0.15705 0.15787 0.16868 0.18440 0.19162 0.19938 0.21488 0.22720 0.23814 0.25437 0.25489 0.26977 0.28181 0.29006 0.30752 0.30766 0.30984 0.32238 0.32606 0.33401 0.33821 0.34140 0.34196 0.35399 0.35794 0.36067 0.37015 0.38086 0.38202 0.38836 0.39046 0.39609 0.39839 0.40014 0.41345 0.41476 0.41761 0.42930 0.43709 0.44132 0.44176 0.45126 0.45713 0.46244 0.46934 0.48938 0.49185 0.51240 0.52809 0.54029 0.55455 0.57072 0.57837 0.59250 0.59903 0.61968 0.63337 0.65383 0.67262 0.73108 0.73968 0.75563 0.77043 0.83032 0.84318 0.86039 0.87109 0.90805 0.95557 0.95641 0.96437 0.97416 1.00371 1.03299 1.05780 1.08770 1.13095 1.15320 1.18402 1.23106 1.27006 1.32168 1.37642 1.47460 7.05677 7.79365 8.03993 8.28922 22.23026 22.40948 22.48955 22.51782 22.53593 22.59658 22.62152 22.66008 22.67561 22.70768 22.74666 22.78396 31.49760 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 Br Br Br Br N C C C C C C C C C C C C H H H H H 0.030815 0.030815 0.021620 0.021620 -0.461929 0.222098 0.222097 0.375981 0.375981 -0.341521 -0.341520 -0.362168 -0.362169 -0.243182 -0.243181 -0.174048 -0.174047 0.342082 0.262089 0.262089 0.268239 0.268238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br Br N C C C C C C C C C C C C 0.030815 0.030815 0.021620 0.021620 -0.119847 0.222098 0.222097 0.375981 0.375981 -0.079431 -0.079431 -0.362168 -0.362169 -0.243182 -0.243181 0.094191 0.094191 0.00000 2.30840092e-07 4.69493672e-01 -2.30695476e-05 3.23170469e+02 -2.07983268e-02 2.68474134e+02 -1.47608117e-03 -1.15261648e-02 6.47006882e+01 -3.4445 -2.5239 -0.0005 -0.0001 0.0004 4.1979 27.9744 52.0826 61.1968 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 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 27.9715 52.0773 61.1968 88.6594 118.8301 119.7491 141.7756 147.4636 170.3475 200.1398 235.5392 267.2273 306.8218 325.6163 326.1519 348.3261 373.5454 489.0544 525.0133 528.1038 569.0017 573.6215 584.0475 591.5756 625.6293 684.8553 721.0202 733.2905 764.4053 825.9159 844.9665 860.3600 861.2073 879.3798 882.2338 889.7523 1028.4318 1070.0278 1075.8043 1174.5325 1181.1650 1241.1284 1253.9006 1285.5905 1307.4460 1365.7215 1377.5101 1410.1126 1427.2717 1444.3927 1473.3163 1550.1803 1561.9102 1614.6786 1634.0249 3172.1467 3173.7361 3183.1802 3183.2389 3588.2205 64.4854 12.5341 40.8729 71.4892 27.8440 9.7551 30.9225 5.9808 5.4317 52.4086 4.0788 15.9698 12.3115 7.8690 7.4408 6.0767 7.3500 5.3649 4.7222 7.5033 2.9164 1.1996 4.2545 4.9199 9.0876 10.2663 9.2016 7.0540 4.5926 6.7861 4.5899 1.4518 1.4237 8.6579 1.3738 1.5931 5.4455 2.0813 2.1108 3.6081 1.6540 1.6566 1.8566 2.4823 2.3413 7.1995 2.1724 6.6529 4.9739 6.6308 5.0582 7.5234 8.3797 8.1428 10.0355 1.0931 1.0931 1.0930 1.0930 1.0804 0.0297 0.0200 0.0902 0.3311 0.2317 0.0824 0.3662 0.0766 0.0929 1.2369 0.1333 0.6719 0.6829 0.4916 0.4663 0.4344 0.6043 0.7560 0.7669 1.2329 0.5563 0.2326 0.8551 1.0144 2.0957 2.8370 2.8184 2.2348 1.5811 2.7274 1.9308 0.6332 0.6221 3.9447 0.6300 0.7431 3.3934 1.4040 1.4393 2.9327 1.3596 1.5035 1.7199 2.4172 2.3580 7.9118 2.4288 7.7941 5.9698 8.1505 6.4690 10.6520 12.0446 12.5083 15.7873 6.4806 6.4873 6.5249 6.5252 8.1961 0.0000 0.0032 0.0052 0.0002 0.1247 0.0000 0.2288 0.0083 0.0054 0.0143 0.0000 6.8336 3.5402 1.3125 0.0000 0.2362 0.1099 0.8015 0.0000 24.1972 0.1769 137.4862 0.0000 1.3781 37.2133 0.0029 103.5831 17.2979 0.0000 27.7114 12.9487 0.0003 44.6591 1.4510 23.2911 0.0000 108.9781 10.3482 30.9709 7.9763 65.1701 4.9073 2.8803 0.5041 196.0927 8.7951 2.8023 12.2843 86.1301 23.0808 220.1113 0.0100 157.5517 2.9775 0.1297 0.0221 0.5629 1.8180 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