Gaussian 09 GINC-KIMIK2073 CBGUSER 000291924 EM64L-G09RevD.01 10-Apr-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 330.0500999999998 0 1 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12919.inp" -scrdir="/scratch/" chk=000291924.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291924 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 79 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 7 7 8 8 9 11 21 10 14 10 12 13 16 17 15 22 14 23 15 24 18 25 19 26 20 27 20 28 1.9046 1.2161 1.2334 1.2206 1.2195 1.3694 1.4448 1.0477 1.4556 1.4676 1.4378 1.4365 1.4106 1.4053 1.4045 1.3701 1.0924 1.3885 1.1065 1.4249 1.0992 1.3964 1.0914 1.3966 1.0914 1.3986 1.0933 1.3983 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 11 2 2 3 4 4 5 6 6 10 7 7 9 6 6 16 9 9 15 10 10 14 8 8 13 12 12 14 11 11 18 11 11 19 16 16 20 17 17 20 1 1 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 21 21 3 10 10 5 14 14 10 12 12 9 13 13 16 17 17 15 22 22 14 23 23 13 15 15 14 24 24 18 25 25 19 26 26 20 27 27 20 28 28 18 19 19 124.7262 119.4567 115.8161 123.5259 118.4712 118.0027 125.0596 117.3565 117.5839 120.8546 121.1873 117.9559 123.1155 116.9905 119.894 118.1838 120.6411 121.1119 121.2729 119.0215 119.6929 120.3446 119.3656 120.2898 120.3217 119.2063 120.4707 120.0375 121.4498 118.5124 119.2781 120.707 120.0148 119.2894 120.6403 120.0662 119.4577 119.8091 120.7331 119.4613 119.8079 120.7301 119.2995 119.3005 121.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 11 11 21 21 9 9 21 21 2 2 3 3 4 4 5 5 6 6 12 12 6 6 10 10 7 7 9 9 6 6 17 17 6 6 16 16 9 9 22 22 10 10 23 23 8 8 13 13 11 11 25 25 11 11 26 26 16 16 27 27 17 17 28 28 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 12 10 12 16 17 16 17 9 13 9 13 13 15 13 15 7 13 7 13 15 22 15 22 14 23 14 23 18 25 18 25 19 26 19 26 14 24 14 24 8 15 8 15 12 24 12 24 20 27 20 27 20 28 20 28 1 19 1 19 1 18 1 18 -176.2349 4.3109 4.1587 -175.2956 -124.4402 58.4183 55.1792 -121.9624 178.4466 -1.5428 -1.7071 178.3035 179.8475 -0.549 -0.1053 179.4982 -1.1271 178.862 178.3443 -1.6666 -179.1032 2.1967 1.4272 -177.2729 -179.3748 0.604 0.6355 -179.3858 -177.4141 2.7121 -0.2866 179.8396 177.513 -1.7496 0.4559 -178.8066 -0.1376 -179.9358 178.5539 -1.2443 -179.7065 0.695 0.3149 -179.2835 179.4419 -0.7541 -0.9552 178.8488 -0.0989 -179.9846 179.7758 -0.1099 -0.2366 -179.9153 179.0302 -0.6484 -179.7652 0.3173 0.1194 -179.7981 179.9352 -0.1472 -0.3892 179.5284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 9180 NPrTT= 47707 LenC2= 7987 LenP2D= 26252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 3.00D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00798 0.01116 0.01527 0.01588 0.01646 0.01754 0.01794 0.01924 0.02010 0.02043 0.02051 0.02071 0.02085 0.02109 0.02115 0.02117 0.02119 0.02124 0.02128 0.02218 0.02607 0.04957 0.09612 0.09762 0.14486 0.15559 0.15913 0.15986 0.15997 0.16001 0.16014 0.16082 0.17416 0.18565 0.21897 0.22132 0.22699 0.23332 0.23716 0.24159 0.24609 0.24877 0.24935 0.24989 0.25000 0.25005 0.25786 0.31994 0.32891 0.33766 0.34104 0.34419 0.34435 0.34650 0.34676 0.34988 0.36754 0.36774 0.39471 0.40128 0.40401 0.40889 0.41640 0.42857 0.44056 0.45420 0.45706 0.45961 0.46411 0.47143 0.49680 0.53716 0.62733 0.86009 0.92524 0.95284 0.97044 RFO step: Lambda=-2.72964231D-07. 1 2 0.00036660 0.00000008 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.69849 2.42956 2.48804 2.44618 2.44123 2.60253 2.69314 1.96590 2.76766 2.78471 2.74269 2.71613 2.66708 2.68252 2.68336 2.63045 2.06338 2.64259 2.06549 2.68754 2.06579 2.66396 2.06977 2.66487 2.06720 2.66684 2.06616 2.66669 2.06653 2.24372 1.96782 2.07125 2.12923 2.08469 2.06925 2.16899 2.05111 2.06308 2.11434 2.13457 2.03394 2.13365 2.02844 2.12109 2.05562 2.14168 2.08348 2.12753 2.07105 2.08369 2.08146 2.09271 2.10901 2.08335 2.08537 2.11433 2.08734 2.11879 2.07698 2.10436 2.09020 2.08856 2.09900 2.10387 2.07938 2.08108 2.09728 2.10479 2.08585 2.09413 2.10302 2.08632 2.08456 2.11227 -2.97835 0.19214 0.13213 -2.98056 -2.52681 0.68996 0.64748 -2.41894 3.04014 -0.10160 -0.10582 3.03562 3.13163 -0.02713 -0.00936 3.11506 -0.00711 3.13464 3.10717 -0.03426 3.13648 0.04111 0.02254 -3.07283 -3.12613 0.01272 0.01530 -3.12903 -3.08747 0.06629 -0.01846 3.13530 3.09183 -0.00273 0.02656 -3.06800 0.00771 -3.12140 3.10276 -0.02635 3.14093 0.01680 0.00211 -3.12203 3.13065 -0.02313 -0.02843 3.10099 -0.00306 -3.13637 3.12639 -0.00692 -0.01308 -3.13417 3.08214 -0.03895 -3.13350 0.01691 -0.00022 -3.13300 3.14153 -0.00887 -0.02067 3.11211 -0.00002 0.00012 -0.00022 0.00003 0.00007 0.00002 -0.00003 0.00011 -0.00007 -0.00012 -0.00010 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00008 0.00005 0.00003 0.00010 -0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00009 0.00001 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00009 0.00006 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00006 0.00005 0.00002 -0.00005 0.00008 -0.00002 -0.00010 -0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00016 0.00007 0.00007 -0.00009 0.00005 0.00004 -0.00006 0.00007 0.00000 -0.00007 0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00014 0.00016 0.00004 0.00005 -0.00046 -0.00047 -0.00035 -0.00036 0.00018 0.00016 -0.00043 -0.00045 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00004 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00012 -0.00029 0.00002 0.00006 0.00004 -0.00001 0.00020 -0.00002 -0.00020 -0.00016 -0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00006 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00008 -0.00003 -0.00007 -0.00004 -0.00027 0.00017 0.00010 0.00035 -0.00039 0.00004 -0.00001 0.00003 -0.00001 -0.00006 0.00010 -0.00003 -0.00010 -0.00021 0.00031 0.00006 -0.00003 0.00000 -0.00012 0.00017 -0.00004 -0.00035 0.00023 0.00012 -0.00011 -0.00002 0.00013 0.00006 -0.00012 0.00006 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00007 0.00005 0.00002 -0.00008 0.00002 0.00006 -0.00009 -0.00004 0.00013 0.00011 0.00005 -0.00006 -0.00012 0.00039 0.00005 0.00057 0.00023 -0.00028 -0.00020 -0.00001 0.00006 0.00017 0.00021 0.00002 0.00006 -0.00004 -0.00012 0.00002 -0.00006 0.00007 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00009 0.00008 -0.00024 -0.00028 0.00009 0.00004 0.00022 0.00019 -0.00012 -0.00015 0.00000 -0.00004 0.00009 0.00005 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00006 0.00000 -0.00007 0.00004 -0.00003 0.00007 -0.00005 0.00010 -0.00002 0.00000 -0.00005 0.00007 0.00002 -0.00004 0.00001 0.00008 0.00013 -0.00007 0.00018 -0.00026 0.00008 0.00012 0.00006 -0.00006 0.00028 -0.00004 -0.00030 -0.00019 -0.00006 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00008 0.00000 -0.00007 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00012 -0.00004 -0.00011 -0.00005 -0.00028 0.00014 0.00013 0.00020 -0.00031 0.00011 -0.00010 0.00007 0.00003 -0.00013 0.00016 -0.00003 -0.00017 -0.00017 0.00034 0.00005 0.00000 -0.00002 -0.00012 0.00021 -0.00009 -0.00041 0.00029 0.00012 -0.00013 -0.00004 0.00017 0.00006 -0.00015 0.00009 0.00002 -0.00007 0.00005 0.00003 -0.00006 0.00003 -0.00009 0.00007 0.00003 -0.00011 0.00004 0.00008 -0.00011 -0.00006 0.00018 0.00026 0.00021 -0.00002 -0.00007 -0.00008 -0.00042 0.00022 -0.00013 -0.00010 -0.00005 -0.00044 -0.00039 0.00018 0.00021 0.00004 0.00008 -0.00009 -0.00014 -0.00004 -0.00010 0.00009 -0.00001 0.00004 -0.00005 0.00005 0.00004 0.00010 0.00009 -0.00025 -0.00031 0.00008 0.00003 0.00025 0.00022 -0.00010 -0.00013 -0.00001 -0.00007 0.00009 0.00003 -0.00003 -0.00006 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00007 0.00000 -0.00009 0.00005 -0.00004 0.00006 -0.00006 0.00008 -0.00004 -0.00001 -0.00004 0.00008 0.00004 -0.00002 0.00002 0.00010 0.00014 3.69843 2.42973 2.48778 2.44626 2.44135 2.60260 2.69308 1.96618 2.76761 2.78441 2.74250 2.71606 2.66710 2.68249 2.68335 2.63045 2.06339 2.64267 2.06549 2.68747 2.06577 2.66391 2.06976 2.66483 2.06719 2.66671 2.06612 2.66658 2.06648 2.24344 1.96796 2.07138 2.12943 2.08438 2.06936 2.16889 2.05118 2.06311 2.11421 2.13473 2.03391 2.13348 2.02827 2.12143 2.05567 2.14167 2.08345 2.12741 2.07126 2.08361 2.08105 2.09300 2.10913 2.08322 2.08533 2.11450 2.08741 2.11865 2.07707 2.10438 2.09013 2.08861 2.09903 2.10381 2.07941 2.08099 2.09735 2.10481 2.08574 2.09417 2.10310 2.08621 2.08449 2.11245 -2.97810 0.19235 0.13211 -2.98063 -2.52688 0.68954 0.64770 -2.41906 3.04004 -0.10165 -0.10626 3.03523 3.13181 -0.02691 -0.00932 3.11514 -0.00720 3.13450 3.10713 -0.03435 3.13657 0.04110 0.02259 -3.07288 -3.12609 0.01276 0.01541 -3.12893 -3.08772 0.06598 -0.01838 3.13532 3.09208 -0.00251 0.02646 -3.06813 0.00770 -3.12147 3.10286 -0.02632 3.14091 0.01674 0.00209 -3.12208 3.13063 -0.02309 -0.02841 3.10106 -0.00306 -3.13646 3.12644 -0.00697 -0.01303 -3.13423 3.08222 -0.03899 -3.13351 0.01687 -0.00014 -3.13295 3.14151 -0.00885 -0.02057 3.11225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000037 0.001365 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273716e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 7 7 8 8 9 11 21 10 14 10 12 13 16 17 15 22 14 23 15 24 18 25 19 26 20 27 20 28 1.9572 1.2857 1.3166 1.2945 1.2918 1.3772 1.4251 1.0403 1.4646 1.4736 1.4514 1.4373 1.4114 1.4195 1.42 1.392 1.0919 1.3984 1.093 1.4222 1.0932 1.4097 1.0953 1.4102 1.0939 1.4112 1.0934 1.4112 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 11 2 2 3 4 4 5 6 6 10 7 7 9 6 6 16 9 9 15 10 10 14 8 8 13 12 12 14 11 11 18 11 11 19 16 16 20 17 17 20 1 1 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 21 21 3 10 10 5 14 14 10 12 12 9 13 13 16 17 17 15 22 22 14 23 23 13 15 15 14 24 24 18 25 25 19 26 26 20 27 27 20 28 28 18 19 19 128.5558 112.7478 118.6736 121.9961 119.4441 118.5593 124.2741 117.5198 118.206 121.1427 122.3017 116.5362 122.2492 116.221 121.5298 117.7782 122.7091 119.3743 121.8986 118.6623 119.3868 119.2589 119.9035 120.8374 119.3672 119.483 121.1423 119.596 121.398 119.0022 120.5708 119.7599 119.6656 120.2638 120.5426 119.1395 119.2372 120.1655 120.5956 119.5103 119.9849 120.4943 119.5374 119.4364 121.0243 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D61 D62 D63 11 11 21 21 9 9 21 21 2 2 3 3 4 4 5 5 6 6 12 12 6 6 10 10 7 7 9 9 6 6 17 17 6 6 16 16 9 9 22 22 10 10 23 23 8 8 13 13 11 11 25 25 11 11 26 26 16 16 27 27 17 17 28 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 12 10 12 16 17 16 17 9 13 9 13 13 15 13 15 7 13 7 13 15 22 15 22 14 23 14 23 18 25 18 25 19 26 19 26 14 24 14 24 8 15 8 15 12 24 12 24 20 27 20 27 20 28 20 28 1 19 1 19 1 18 1 -170.6471 11.009 7.5705 -170.7734 -144.7755 39.5317 37.0981 -138.5948 174.1874 -5.8215 -6.0631 173.928 179.4293 -1.5542 -0.5364 178.4801 -0.4075 179.6018 178.0278 -1.9628 179.7073 2.3553 1.2917 -176.0603 -179.1143 0.7288 0.8769 -179.2801 -176.8988 3.7979 -1.0574 179.6393 177.1487 -0.1566 1.5219 -175.7835 0.4419 -178.8431 177.7753 -1.5097 179.9622 0.9625 0.1206 -178.8791 179.3728 -1.325 -1.6287 177.6735 -0.1751 -179.7007 179.1289 -0.3967 -0.7495 -179.5747 176.5935 -2.2317 -179.5364 0.969 -0.0129 -179.5075 179.9965 -0.5084 -1.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0500999999998 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.253588 0.000000 8.443900 2.157986 0.000000 10.563923 6.155641 7.026915 0.000000 11.551234 4.771847 6.205765 2.164949 0.000000 6.119794 4.147472 2.596344 6.308404 6.335304 0.000000 9.039914 1.216094 1.233368 5.988451 5.008196 2.935756 0.000000 10.519285 4.983564 6.023993 1.220603 1.219462 5.665806 4.919709 0.000000 7.023314 3.622695 2.822729 4.966668 4.990107 1.369380 2.544159 4.296566 0.000000 8.419892 2.298961 2.307734 4.727943 4.145565 2.441741 1.455562 3.774729 1.437820 0.000000 4.676018 5.588987 3.918524 7.031812 7.414838 1.444823 4.376204 6.591660 2.493361 3.800359 0.000000 6.842925 4.761607 4.250472 4.097674 4.720855 2.444633 3.825797 3.752050 1.436548 2.463244 2.938028 0.000000 9.424423 2.682276 3.557687 3.558159 2.735787 3.719673 2.443819 2.477753 2.465549 1.410630 4.957664 2.814924 0.000000 9.258688 4.070691 4.730779 2.300018 2.301818 4.198448 3.730154 1.467604 2.829138 2.428322 5.159675 2.421183 1.388479 0.000000 8.029220 4.940268 5.010538 2.728483 3.583739 3.694483 4.277761 2.494990 2.446322 2.823746 4.307189 1.370144 2.442274 1.424890 0.000000 4.168972 6.387177 4.543604 8.053789 8.449919 2.445443 5.184619 7.633818 3.566769 4.783384 1.405271 4.001056 5.978772 6.212475 5.345825 0.000000 4.168992 6.401985 4.904710 7.068294 7.699628 2.475602 5.233024 6.784711 3.154394 4.492300 1.404504 3.172203 5.468570 5.444768 4.430680 2.446854 0.000000 2.861907 7.758973 5.889782 8.986850 9.600389 3.725674 6.550059 8.699659 4.789101 6.089155 2.417446 4.975435 7.229717 7.320091 6.295280 1.396397 2.813949 0.000000 2.861694 7.771537 6.172634 8.116452 8.948002 3.745659 6.588719 7.965916 4.490857 5.863732 2.417089 4.337604 6.814502 6.681707 5.540074 2.813920 1.396588 2.439068 0.000000 1.904574 8.351925 6.574668 9.001901 9.809270 4.215327 7.138213 8.833340 5.147340 6.528968 2.771448 5.099401 7.575357 7.509356 6.364508 2.413878 2.413846 1.398577 1.398298 0.000000 6.614184 3.756608 1.835661 7.023651 6.765619 1.047655 2.569082 6.251962 2.093751 2.642816 2.122134 3.389087 4.044437 4.801382 4.536205 2.769055 3.225566 4.089819 4.411556 4.741214 0.000000 5.902978 5.740553 4.944061 4.758873 5.682081 2.684674 4.719550 4.627629 2.186268 3.452800 2.594795 1.092434 3.907025 3.413328 2.133912 3.546693 2.592182 4.279721 3.529853 4.258023 3.725080 0.000000 10.474619 2.342069 3.863132 3.914344 2.442867 4.615441 2.634941 2.705477 3.466356 2.178300 5.935152 3.921383 1.106484 2.168398 3.448451 6.920008 6.487273 8.214005 7.853571 8.608597 4.760529 5.013424 0.000000 8.182949 6.004526 6.098255 2.398392 3.894783 4.599344 5.375421 2.684318 3.452876 3.922309 4.977533 2.158029 3.423209 2.175732 1.099192 5.955918 4.908943 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21363 0.79166 1.01692 1.28034 1.37245 0.22756 0.46212 0.53340 0.01051 0.01791 0.02307 1.13260 0.85892 0.98283 0.90974 1.02246 1.27574 1.05306 0.21581 0.36646 0.34701 1.13255 0.85901 0.97310 0.91892 1.01302 1.27068 1.08157 0.21369 0.38978 0.38721 1.13259 0.85894 0.98147 0.90445 1.37841 0.92388 1.05007 0.43350 0.16855 0.35585 1.13259 0.85893 0.98196 0.90581 1.07493 1.22600 1.05037 0.25368 0.34512 0.35323 1.15909 0.83111 0.81551 0.77526 0.94603 1.01939 1.15746 0.09512 0.22141 0.46995 1.15947 0.83054 0.89830 0.55814 0.96682 1.02840 0.99604 0.03498 0.18945 0.29204 1.15948 0.83053 0.90018 0.55336 1.01859 0.98296 0.98908 0.15935 0.08436 0.29227 1.17441 0.81395 0.77123 0.32495 0.86153 0.93526 0.77257 -0.07105 -0.07908 0.16842 1.17422 0.81390 0.75137 0.38392 0.93699 0.78111 0.90311 -0.14771 -0.03004 0.24166 1.17435 0.81408 0.76062 0.34245 0.82531 0.85855 0.90075 -0.04167 0.05870 -0.09511 1.17428 0.81406 0.74985 0.52873 0.95878 0.89149 0.80300 0.10680 0.01864 0.24217 1.17435 0.81395 0.75313 0.61778 0.95878 0.93880 0.72490 0.17958 0.17458 0.18722 1.17429 0.81398 0.76158 0.35635 0.81974 0.91625 0.87377 -0.10008 -0.26090 0.22830 1.17439 0.81397 0.75688 0.57772 0.91779 0.96943 0.72744 0.10369 0.15955 0.20506 1.17436 0.81404 0.75422 0.54369 0.90033 0.85726 0.87193 0.07727 0.23216 0.17229 1.17435 0.81402 0.75522 0.52540 0.91624 0.84302 0.87340 0.12617 0.15866 0.17828 1.17437 0.81407 0.75686 0.50892 0.91700 0.83244 0.87635 0.07012 0.06756 0.12583 1.17437 0.81406 0.75575 0.51481 0.89200 0.85737 0.87757 -0.05138 0.19817 0.12350 1.17446 0.81401 0.74774 0.66654 0.80276 0.85160 0.90762 -0.00100 0.15001 0.13877 0.45905 0.17289 0.51152 0.20861 0.49228 0.17931 0.50358 0.20678 0.51302 0.21979 0.51381 0.20607 0.51179 0.22908 0.51181 0.22851 -6.1580 -0.9296 -0.2950 6.2347 -152.9766 -138.8177 -117.8304 1.9686 2.6600 -5.9878 -16.4351 -2.2761 18.7112 1.9686 2.6600 -5.9878 42.5698 13.8865 20.0393 5.7017 68.6158 -6.2416 55.7511 19.9872 5.3083 9.6006 -10444.0366 -2350.6412 -297.7428 -218.1340 111.8691 -443.9103 -50.2046 4.8795 -31.2418 -2117.4961 -1560.6347 -377.0764 -85.6836 -12.6188 -150.3586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0500999999998 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.354419 0.000000 8.406541 2.276013 0.000000 10.997715 6.266736 7.175099 0.000000 11.922909 4.789308 6.309181 2.286473 0.000000 6.201131 4.225683 2.607706 6.403604 6.419802 0.000000 9.089421 1.285666 1.316614 6.060913 5.026940 2.945743 0.000000 10.865686 5.016465 6.104324 1.294463 1.291845 5.704633 4.919849 0.000000 7.184649 3.706409 2.872111 5.052481 5.072647 1.377202 2.553421 4.327486 0.000000 8.563902 2.376796 2.392106 4.792478 4.182057 2.463863 1.464580 3.772124 1.451366 0.000000 4.778118 5.628681 3.858263 7.198529 7.553544 1.425150 4.351819 6.693424 2.524752 3.822794 0.000000 7.140797 4.832571 4.299195 4.164657 4.806258 2.465385 3.825848 3.775218 1.437314 2.456887 3.043392 0.000000 9.642812 2.726793 3.638353 3.633852 2.771151 3.753964 2.442032 2.479548 2.498158 1.411361 5.016031 2.833098 0.000000 9.555716 4.124819 4.810001 2.368523 2.374843 4.231056 3.733402 1.473603 2.853930 2.424194 5.246914 2.432207 1.398397 0.000000 8.388473 5.008888 5.085577 2.773317 3.660325 3.736852 4.286568 2.501403 2.473435 2.823826 4.432262 1.391974 2.456662 1.422187 0.000000 4.241909 6.404892 4.354664 8.429787 8.734688 2.435524 5.136888 7.910066 3.690629 4.865871 1.419526 4.281310 6.137120 6.458026 5.664383 0.000000 4.243288 6.489658 4.965220 7.118268 7.786706 2.496887 5.265713 6.805820 3.148042 4.511932 1.419971 3.158729 5.497658 5.455417 4.440380 2.451288 0.000000 2.923239 7.783305 5.716769 9.424772 9.937163 3.736767 6.515432 9.029611 4.926543 6.188695 2.457209 5.288081 7.415340 7.606399 6.662458 1.409707 2.833211 0.000000 2.921726 7.854100 6.196576 8.265118 9.110392 3.775398 6.617982 8.073940 4.530737 5.912441 2.454245 4.421329 6.892240 6.770436 5.651211 2.827230 1.410188 2.456771 0.000000 1.957159 8.410649 6.502110 9.336741 10.090556 4.244153 7.141552 9.087405 5.251309 6.615926 2.820981 5.329720 7.726562 7.726576 6.641514 2.433559 2.437303 1.411229 1.411154 0.000000 6.721565 3.720808 1.742046 7.018566 6.717217 1.040311 2.467426 6.175183 2.021614 2.549904 2.129802 3.344732 3.955125 4.724200 4.491394 2.696034 3.337873 4.065814 4.517902 4.795666 0.000000 6.265773 5.814588 4.982806 4.812929 5.768753 2.705184 4.721836 4.649160 2.182568 3.448976 2.736942 1.091893 3.924136 3.421029 2.149755 3.896073 2.572220 4.677503 3.639292 4.556189 3.714358 0.000000 10.653206 2.364249 3.938164 3.986714 2.453038 4.634582 2.629065 2.703540 3.484946 2.173646 5.965884 3.926100 1.093010 2.171905 3.450405 7.029606 6.507045 8.349088 7.911803 8.722134 4.653725 5.017013 0.000000 8.610485 6.066530 6.164053 2.426910 3.979840 4.633891 5.378013 2.697436 3.469908 3.916274 5.113968 2.172122 3.433818 2.173750 1.093167 6.319043 4.910201 7.172386 5.959480 7.001212 5.467948 2.497478 4.336738 0.000000 5.094490 6.109603 3.968209 8.739456 8.829791 2.646606 4.893731 8.112811 3.903016 4.857927 2.181319 4.704542 6.175536 6.661604 6.034065 1.095275 3.444171 2.171470 3.922490 3.426548 2.545881 4.494440 6.971157 6.774753 0.000000 5.086047 6.270512 5.081658 6.383352 7.115382 2.757995 5.136768 6.119219 2.968276 4.227359 2.188998 2.753736 5.019335 4.851989 3.851146 3.447165 1.093918 3.925847 2.165090 3.423827 3.655487 2.299214 6.024888 4.275277 4.355132 0.000000 3.029881 8.485649 6.330529 10.386488 10.852620 4.609285 7.241090 9.972295 5.841052 7.037756 3.447662 6.262249 8.297909 8.544983 7.630598 2.175260 3.926573 1.093367 3.447827 2.181217 4.786170 5.663924 9.196740 8.143246 2.501233 5.019050 0.000000 3.025635 8.599251 7.082779 8.467510 9.486705 4.665532 7.403244 8.403356 5.246240 6.605728 3.444729 4.938059 7.460135 7.198690 6.022706 3.920660 2.173919 3.447200 1.093560 2.180232 5.455824 4.107337 8.487204 6.183351 5.015935 2.489678 4.351156 0.000000 0.5724917 0.0911267 0.0797164 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= 209 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9180 NPrTT= 47707 LenC2= 7948 LenP2D= 26016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 3.24D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -938.789297202176 -938.964375062719 -0.175077860543 -939.164290338457 -0.199915275738 -937.919158292740 1.245132045718 -939.103828023664 -1.184669730924 -939.272429658752 -0.168601635089 -939.281056939588 -0.008627280836 -939.282819366754 -0.001762427166 -939.283691223872 -0.000871857118 -939.283869436725 -0.000178212853 -939.283876692882 -0.000007256157 -939.283877463274 -0.000000770392 -939.283877654873 -0.000000191600 -939.283877663839 -0.000000008966 -939.283877665836 -0.000000001996 -939.283877665896 -0.000000000061 -939.283877665931 -0.000000000035 -939.283877665946 -0.000000000014 -939.283877666 18 9.275352677214e+02 -4.996847459580e+03 1.725835045454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086515. IVT= 162477 IEndB= 162477 NGot= 402653184 MDV= 122746677 LenX= 122746677 LenY= 122699147 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.42273025e+00 -3.65740456e-01 -1.16054749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018147760 -0.008995380 -0.000002394 0.087415190 0.045361724 0.008575724 -0.084668101 0.046750167 0.000164929 -0.001894821 -0.098265843 -0.010253463 0.080581634 0.056938109 0.008169747 -0.022320789 0.006553068 -0.000108848 -0.002090612 -0.071479255 -0.006683613 -0.062286516 0.034979523 0.001865580 -0.002855395 0.008535556 0.001624569 0.006311508 -0.022825346 -0.001831617 0.017389551 0.009009465 -0.001253896 -0.014334854 0.007127684 0.000146909 0.012070685 0.013418826 0.001405777 -0.018138831 -0.001329139 -0.000367189 0.018986759 -0.012938986 -0.001164253 0.002466377 0.004080560 -0.001365158 0.004036851 -0.001127000 0.002721028 -0.008886575 0.003981884 -0.008710029 -0.000978948 -0.008896817 0.009281422 0.002081574 0.001295695 -0.000612711 0.011208496 -0.013424450 -0.001717219 -0.000056033 0.001085336 0.000199067 -0.006879825 -0.004431583 -0.000692035 -0.000360081 0.003671915 0.000120545 0.001733540 0.001108155 -0.001067649 0.001296569 0.000588159 0.001416091 -0.000765884 -0.000600986 0.000101671 -0.000913712 -0.000171042 0.000037014 0.098265843 0.025162043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.314788910352 -939.314819285651 -0.000030375299 -939.314811813366 0.000007472285 -939.314819596327 -0.000007782961 -939.314819828629 -0.000000232302 -939.314819947792 -0.000000119163 -939.314819958844 -0.000000011052 -939.314819961276 -0.000000002432 -939.314819961338 -0.000000000062 -939.314819961342 -0.000000000004 -939.314819961 10 9.263118836162e+02 -4.953908312327e+03 1.705138330519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086515. IVT= 162477 IEndB= 162477 NGot= 402653184 MDV= 122746677 LenX= 122746677 LenY= 122699147 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822642 -18.821724 -18.807947 -18.807792 -14.233802 -14.220134 -14.079030 -10.025188 -10.007901 -9.996022 -9.994185 -9.991688 -9.969811 -9.966699 -9.960237 -9.953989 -9.953625 -9.953415 -9.952516 -1.129126 -1.117136 -0.974274 -0.961963 -0.928158 -0.849594 -0.827662 -0.788337 -0.774108 -0.752607 -0.725141 -0.708026 -0.681847 -0.657721 -0.612871 -0.600143 -0.578154 -0.566115 -0.536022 -0.520850 -0.507432 -0.491881 -0.490608 -0.482307 -0.477771 -0.463424 -0.459026 -0.451947 -0.441614 -0.436992 -0.424689 -0.422575 -0.414346 -0.402594 -0.380084 -0.372107 -0.358846 -0.357390 -0.340384 -0.304899 -0.292682 -0.288147 -0.282501 -0.276043 -0.274725 -0.272517 -0.266326 -0.263651 -0.259907 -0.246822 -0.225120 -0.160364 -0.146624 -0.088152 -0.082941 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2.691160 2.710672 2.886870 3.847529 3.871717 2.959960 3.096974 4.089423 4.836822 4.844486 5.355857 5.359160 3.357337 57.408810 57.407186 57.403374 57.411631 57.407470 57.405185 57.390274 57.397528 57.396679 57.400698 57.383924 57.381938 80.066161 80.066726 80.070343 105.851099 105.851677 105.838911 105.837556 9.263118836161D+02 PT3981.700S 2018-04-10T15:29:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.050415 -0.164622 -0.239524 -0.187708 -0.182617 -0.490320 0.045823 0.029847 0.327806 0.191476 0.401965 -0.287814 -0.523075 0.416712 -0.405911 -0.397554 -0.364765 -0.143517 -0.156205 -0.252504 0.368053 0.279874 0.328417 0.289635 0.267185 0.280121 0.259126 0.259682 0.00000 -14.22013 -14.07903 -10.02519 -10.00790 -9.99602 -9.99419 -9.99169 -9.96981 -9.96670 -9.96024 -9.95399 -9.95363 -9.95342 -9.95252 -1.12913 -1.11714 -0.97427 -0.96196 -0.92816 -0.84959 -0.82766 -0.78834 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82264 -18.82172 -18.80795 -18.80779 -14.23380 -14.22013 -14.07903 -10.02519 -10.00790 -9.99602 -9.99419 -9.99169 -9.96981 -9.96670 -9.96024 -9.95399 -9.95363 -9.95342 -9.95252 -1.12913 -1.11714 -0.97427 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0.51101 0.22984 0.51115 0.23046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.039073 -0.181710 -0.258427 -0.209258 -0.202473 -0.471886 0.025109 0.016862 0.332267 0.230455 0.434748 -0.309961 -0.500636 0.446961 -0.402654 -0.408981 -0.364229 -0.146060 -0.163425 -0.237637 0.356689 0.286683 0.337475 0.294872 0.259908 0.278694 0.259154 0.258389 0.00000 -2.38452155e+00 -5.37406981e-01 -2.25611782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0608 -1.3660 -0.5734 6.2393 -156.2658 -138.6613 -120.5281 1.7555 1.4567 -5.1475 -17.7808 -0.1762 17.9570 1.7555 1.4567 -5.1475 31.0254 -2.4246 12.8383 4.6325 79.6626 -17.5507 64.8809 17.8503 3.1898 15.8863 -11151.8924 -2325.3830 -258.3559 -151.2618 83.3427 -369.0384 32.4502 13.5088 40.3826 -2204.9274 -1683.0657 -363.8239 -62.1173 -15.5562 -131.2398 0 -939.31482 7.184E-9 6.014E-5 -13.2195693,-0.1310131,13.3505823,1.3052004,1.0829886,-3.827048 C01 [X(C12H8Br1N3O4)] -2.3845215 -0.537407 -0.2256118 @ 0.000022007 0.000010539 -0.000003395 0.000136030 0.000003952 0.000016293 0.000169698 -0.000143208 0.000010907 0.000011227 -0.000032945 -0.000016983 0.000056318 0.000035552 -0.000005128 -0.000006688 -0.000016541 -0.000008715 -0.000350319 0.000062466 -0.000010000 -0.000173434 0.000048302 0.000006619 0.000048067 -0.000029093 0.000010254 -0.000043588 -0.000088535 -0.000012109 0.000016233 0.000013218 0.000017825 -0.000018001 0.000022531 -0.000006444 0.000079456 0.000115233 0.000007407 0.000024445 -0.000084929 -0.000014396 0.000039534 0.000020649 0.000002063 -0.000019813 -0.000025163 0.000010237 -0.000016145 -0.000006511 -0.000011249 -0.000026778 -0.000024457 0.000002471 -0.000038823 -0.000010052 0.000003740 0.000073273 0.000034186 -0.000002962 -0.000010365 0.000110645 0.000003717 0.000002562 -0.000016913 0.000002072 0.000013903 -0.000003283 0.000003865 -0.000014271 -0.000000351 -0.000006437 0.000004411 0.000002151 0.000011658 0.000006782 -0.000001204 -0.000010841 0.000006335 -0.000001226 0.000013829 0.000007947 0.000004988 -0.000014296 330.0500999999998 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291924 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8BrN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.0500999999998 0 1 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13713.inp" -scrdir="/scratch/" chk=000291924-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291924 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 79 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000388 0.000074 0.023465 0.008622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.1432757776 217 507 217 70 70 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0500999999998 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.354419 0.000000 8.406540 2.276013 0.000000 10.997714 6.266736 7.175099 0.000000 11.922909 4.789308 6.309182 2.286473 0.000000 6.201131 4.225683 2.607706 6.403603 6.419802 0.000000 9.089421 1.285666 1.316615 6.060912 5.026940 2.945743 0.000000 10.865686 5.016465 6.104324 1.294464 1.291845 5.704633 4.919848 0.000000 7.184649 3.706409 2.872112 5.052481 5.072646 1.377202 2.553421 4.327485 0.000000 8.563902 2.376796 2.392108 4.792477 4.182056 2.463864 1.464580 3.772123 1.451366 0.000000 4.778118 5.628682 3.858263 7.198529 7.553545 1.425150 4.351819 6.693424 2.524752 3.822794 0.000000 7.140797 4.832572 4.299196 4.164657 4.806258 2.465385 3.825848 3.775218 1.437314 2.456887 3.043393 0.000000 9.642812 2.726793 3.638354 3.633851 2.771150 3.753965 2.442032 2.479547 2.498158 1.411360 5.016032 2.833099 0.000000 9.555716 4.124819 4.810001 2.368523 2.374843 4.231056 3.733401 1.473602 2.853930 2.424193 5.246915 2.432207 1.398396 0.000000 8.388473 5.008888 5.085577 2.773316 3.660325 3.736852 4.286568 2.501403 2.473434 2.823825 4.432262 1.391974 2.456662 1.422187 0.000000 4.241909 6.404892 4.354664 8.429786 8.734688 2.435524 5.136887 7.910066 3.690630 4.865872 1.419526 4.281310 6.137120 6.458026 5.664383 0.000000 4.243287 6.489658 4.965221 7.118267 7.786707 2.496888 5.265713 6.805820 3.148042 4.511932 1.419970 3.158729 5.497659 5.455417 4.440380 2.451288 0.000000 2.923239 7.783305 5.716768 9.424771 9.937163 3.736767 6.515431 9.029610 4.926543 6.188695 2.457208 5.288080 7.415340 7.606398 6.662458 1.409706 2.833211 0.000000 2.921726 7.854100 6.196576 8.265118 9.110393 3.775398 6.617981 8.073940 4.530738 5.912442 2.454245 4.421329 6.892241 6.770437 5.651212 2.827229 1.410188 2.456772 0.000000 1.957159 8.410649 6.502109 9.336741 10.090556 4.244152 7.141551 9.087405 5.251308 6.615926 2.820980 5.329719 7.726562 7.726576 6.641514 2.433558 2.437302 1.411229 1.411153 0.000000 6.721565 3.720808 1.742046 7.018565 6.717217 1.040311 2.467426 6.175183 2.021615 2.549904 2.129803 3.344732 3.955126 4.724200 4.491394 2.696034 3.337873 4.065813 4.517902 4.795665 0.000000 6.265772 5.814588 4.982805 4.812929 5.768753 2.705183 4.721835 4.649160 2.182568 3.448976 2.736942 1.091892 3.924136 3.421029 2.149755 3.896072 2.572220 4.677503 3.639292 4.556188 3.714358 0.000000 10.653206 2.364249 3.938165 3.986714 2.453038 4.634582 2.629065 2.703540 3.484946 2.173646 5.965884 3.926100 1.093010 2.171905 3.450405 7.029606 6.507046 8.349087 7.911804 8.722133 4.653726 5.017013 0.000000 8.610485 6.066530 6.164053 2.426910 3.979840 4.633890 5.378012 2.697435 3.469908 3.916274 5.113968 2.172122 3.433817 2.173750 1.093167 6.319042 4.910201 7.172386 5.959481 7.001212 5.467948 2.497478 4.336737 0.000000 5.094490 6.109603 3.968208 8.739455 8.829790 2.646605 4.893731 8.112810 3.903016 4.857927 2.181319 4.704542 6.175536 6.661604 6.034064 1.095275 3.444170 2.171470 3.922490 3.426547 2.545881 4.494439 6.971157 6.774753 0.000000 5.086047 6.270512 5.081658 6.383351 7.115382 2.757995 5.136768 6.119218 2.968276 4.227359 2.188998 2.753736 5.019335 4.851988 3.851145 3.447165 1.093918 3.925847 2.165091 3.423827 3.655488 2.299213 6.024888 4.275276 4.355132 0.000000 3.029881 8.485649 6.330528 10.386487 10.852620 4.609284 7.241090 9.972295 5.841052 7.037756 3.447662 6.262249 8.297909 8.544983 7.630598 2.175260 3.926572 1.093367 3.447827 2.181216 4.786170 5.663924 9.196740 8.143246 2.501233 5.019050 0.000000 3.025635 8.599251 7.082779 8.467510 9.486705 4.665532 7.403244 8.403356 5.246240 6.605728 3.444729 4.938059 7.460135 7.198690 6.022706 3.920660 2.173919 3.447200 1.093560 2.180232 5.455824 4.107337 8.487205 6.183351 5.015934 2.489678 4.351156 0.000000 C12H8BrN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0500999999998 AuxInfo=1/0/N:18,19,16,17,15,12,13,20,11,14,9,10,1,6,8,7,4,5,2,3/E:(1,2)(3,4)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:28BrO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s7s9;s6;s9;s10;s8s13;s12s14;s11;s11;s16;s17;s1s18s19;s6;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5724917 0.0911268 0.0797164 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= 9180 NPrTT= 47707 LenC2= 7948 LenP2D= 26016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 3.24D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 209 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -938.777291466372 -938.855124337852 -0.077832871480 -936.647143767915 2.207980569937 -938.872095320621 -2.224951552705 -939.159222061243 -0.287126740623 -939.060572920272 0.098649140971 -939.209918683029 -0.149345762757 -939.268214207657 -0.058295524629 -939.276512778605 -0.008298570948 -939.311357876422 -0.034845097816 -939.313773784847 -0.002415908425 -939.314548134606 -0.000774349759 -939.314791377977 -0.000243243371 -939.314810919757 -0.000019541780 -939.314812346107 -0.000001426350 -939.314812603904 -0.000000257797 -939.314812619648 -0.000000015744 -939.314812627117 -0.000000007469 -939.314812628114 -0.000000000998 -939.314812628329 -0.000000000215 -939.314812628394 -0.000000000065 -939.314812628373 0.000000000021 -939.314812628 22 9.263117462792e+02 -4.953907858322e+03 1.705138023636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086867. IVT= 162829 IEndB= 162829 NGot= 402653184 MDV= 122746325 LenX= 122746325 LenY= 122698795 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284932736. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 1.81D+03 3.03D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 1.43D+03 9.40D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 4.86D+00 4.52D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 7.42D-03 1.49D-02. 78 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 2.41D-06 1.55D-04. 24 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 2.57D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 5.09D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.791 5.072 207.620 10.318 8.621 83.129 858.530 -5.900 541.951 46.469 17.210 145.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.700S 2018-04-10T15:38:26.000+02:00 -18.82264 -18.82172 -18.80795 -18.80779 -14.23380 -14.22014 -14.07903 -10.02519 -10.00790 -9.99603 -9.99419 -9.99169 -9.96982 -9.96670 -9.96024 -9.95399 -9.95363 -9.95342 -9.95252 -1.12913 -1.11714 -0.97427 -0.96196 -0.92816 -0.84959 -0.82767 -0.78834 -0.77411 -0.75261 -0.72514 -0.70803 -0.68185 -0.65772 -0.61287 -0.60015 -0.57816 -0.56612 -0.53603 -0.52085 -0.50743 -0.49188 -0.49061 -0.48231 -0.47777 -0.46343 -0.45903 -0.45195 -0.44162 -0.43699 -0.42469 -0.42258 -0.41435 -0.40260 -0.38009 -0.37211 -0.35885 -0.35739 -0.34039 -0.30490 -0.29268 -0.28815 -0.28250 -0.27604 -0.27473 -0.27252 -0.26633 -0.26365 -0.25991 -0.24682 -0.22512 -0.16037 -0.14662 -0.08816 -0.08295 -0.07436 -0.06715 -0.05062 0.02322 0.02871 0.03445 0.04374 0.04776 0.05778 0.06085 0.06481 0.07392 0.09692 0.11110 0.11871 0.12090 0.12597 0.13195 0.13857 0.14006 0.14892 0.14907 0.16934 0.17477 0.19131 0.19851 0.20608 0.21224 0.22872 0.23810 0.25257 0.25453 0.26609 0.26726 0.27628 0.28512 0.29028 0.29760 0.30197 0.31463 0.31770 0.32315 0.32771 0.33061 0.33532 0.34120 0.35070 0.35297 0.35510 0.36234 0.36475 0.37262 0.37937 0.38580 0.38912 0.39800 0.41344 0.41571 0.42414 0.43482 0.44557 0.45293 0.46499 0.48366 0.48685 0.48968 0.50454 0.51714 0.52935 0.53321 0.54159 0.55092 0.56038 0.57201 0.57498 0.59268 0.59463 0.61149 0.61465 0.62622 0.65429 0.65647 0.66723 0.67204 0.68116 0.71177 0.71446 0.72347 0.73393 0.78598 0.79489 0.82188 0.84166 0.86924 0.87495 0.88732 0.89847 0.90935 0.91374 0.93279 0.93747 0.95938 0.99216 1.00044 1.00787 1.05426 1.06705 1.10673 1.14755 1.17516 1.17781 1.21358 1.28038 1.31971 1.33247 1.37492 1.41425 1.42031 1.49155 1.54377 1.56328 1.71351 1.75994 7.45953 22.21017 22.27338 22.47501 22.51337 22.52457 22.53507 22.58102 22.60692 22.64334 22.66344 22.72250 22.73016 31.31794 31.34406 31.50131 41.43261 41.44129 41.52704 41.55618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.039068 -0.181716 -0.258421 -0.209243 -0.202484 -0.471778 0.025164 0.016876 0.332060 0.230433 0.434683 -0.309787 -0.500510 0.446783 -0.402585 -0.408970 -0.364178 -0.146033 -0.163515 -0.237635 0.356674 0.286638 0.337457 0.294855 0.259934 0.278642 0.259143 0.258442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O N N N C C C C C C C C C C C C 0.039068 -0.181716 -0.258421 -0.209243 -0.202484 -0.115104 0.025164 0.016876 0.332060 0.230433 0.434683 -0.023148 -0.163053 0.446783 -0.107730 -0.149037 -0.085536 0.113110 0.094928 -0.237635 0.00000 2.43048922e+00 -2.25200782e-01 2.60051682e-01 4.09790711e+02 5.07195926e+00 2.07619852e+02 1.03182601e+01 8.62079609e+00 8.31285059e+01 -3.5790 -2.1056 -0.0007 -0.0005 0.0000 7.2440 28.1940 32.7854 47.0830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1797 32.7842 47.0675 59.4263 74.1227 113.7509 130.0705 150.4527 168.6774 175.3684 209.1902 280.5666 299.8830 310.7679 332.3811 370.2056 380.3047 408.8908 426.6152 445.1296 497.9662 506.5398 514.7940 571.0788 617.1916 628.8214 648.8517 665.9442 678.8248 705.3976 708.1137 723.3905 752.8885 793.4483 813.7393 821.3467 838.4049 848.4222 860.7682 898.1373 955.3829 966.8294 968.1858 993.1492 1002.7082 1050.8719 1062.6054 1104.5618 1115.8412 1145.6249 1162.0105 1187.6329 1205.6508 1231.9109 1246.9547 1295.1909 1308.6741 1344.4032 1359.6739 1364.1547 1382.9210 1406.6367 1448.6872 1474.1565 1489.4462 1526.0655 1574.7224 1591.4386 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