Gaussian 09 GINC-KIMIK2161 CBGUSER 000151608 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.02779999999984 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18526.inp" -scrdir="/scratch/" chk=000151608.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151608 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 5 5 6 17 5 7 8 9 15 16 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 28 1.9687 1.2316 1.387 1.4445 1.0156 1.5333 1.5264 1.5301 1.5055 1.0965 1.096 1.0956 1.0959 1.0961 1.0962 1.0962 1.0967 1.388 1.388 1.3949 1.0859 1.3949 1.0864 1.3948 1.0862 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 5 5 6 1 1 1 5 5 7 2 2 3 3 3 3 9 9 15 4 4 4 18 18 19 4 4 4 21 21 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 17 17 5 7 8 7 8 8 3 4 4 9 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 122.6459 119.3671 117.9286 105.6828 108.8303 107.2098 113.2011 111.2618 110.3482 123.6421 121.9346 114.4233 111.8719 109.6524 107.4459 110.4043 110.5122 106.7837 112.2949 110.623 111.5519 107.0694 107.1728 107.8968 110.8684 111.6732 111.7433 107.6868 107.1998 107.447 119.5053 119.5042 120.9905 119.4974 121.2353 119.2668 119.511 121.0732 119.4157 120.0045 119.9939 120.0015 119.9901 120.0065 120.0033 120.0065 120.0011 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 5 17 17 17 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 3 3 15 15 16 16 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 2 4 9 15 16 9 15 16 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -0.0038 179.9361 177.1579 -2.9022 90.0026 -32.8362 -148.5345 -87.1978 149.9634 34.2651 -121.0397 59.0192 119.9422 -59.9989 -4.9991 175.0598 -57.6575 -177.2135 62.6765 59.5294 -60.0266 179.8634 -175.037 65.4071 -54.7029 179.5235 -60.3851 60.0021 64.4251 -175.4835 -55.0964 -62.1005 57.991 178.3781 -90.015 89.9948 32.3957 -147.5945 150.3077 -29.6825 -179.9883 -0.2584 0.0017 179.7316 179.9948 -0.139 0.0048 179.871 -0.0107 179.9348 -179.746 0.1995 -0.0023 179.9623 -179.8707 0.0939 0.0132 -179.9926 -179.9323 0.0619 -0.0067 179.9991 -179.9713 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 6216 NPrTT= 30949 LenC2= 5800 LenP2D= 19541. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.69D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00123 0.00338 0.00407 0.00545 0.01111 0.01620 0.02131 0.02156 0.02158 0.02159 0.02165 0.02178 0.02195 0.02217 0.02259 0.04214 0.04644 0.05335 0.05516 0.05559 0.05869 0.05891 0.06428 0.07883 0.08461 0.10020 0.13294 0.14201 0.15755 0.15829 0.15984 0.15992 0.16000 0.16008 0.16018 0.16050 0.16095 0.16226 0.16575 0.16683 0.17746 0.19621 0.21978 0.21998 0.22259 0.22897 0.23482 0.25043 0.25429 0.28222 0.29524 0.30217 0.32284 0.34022 0.34077 0.34098 0.34113 0.34139 0.34191 0.34314 0.34586 0.35235 0.35265 0.35277 0.35314 0.35869 0.36467 0.38574 0.42346 0.42825 0.45028 0.46480 0.46831 0.47538 0.48102 0.49623 0.83175 RFO step: Lambda=-1.09979409D-08. 1 2 3 0.00210235 0.00000198 0.00000000 0.00000113 0.00000002 0.00000002 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 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 A46 A47 A48 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 3.97078 2.40794 2.58796 2.78806 1.93572 2.93422 2.90982 2.91041 2.88205 2.09023 2.09147 2.08365 2.08868 2.08337 2.08904 2.08337 2.08400 2.68120 2.67573 2.66684 2.07248 2.67297 2.07391 2.67538 2.07084 2.67007 2.07071 2.07055 2.13162 2.06943 2.08189 1.95655 1.85029 1.85024 1.91819 1.91782 1.96968 2.15875 2.03048 2.09395 1.97109 1.84457 1.90733 1.93749 1.91881 1.88122 1.94798 1.88723 1.92848 1.89353 1.89866 1.90732 1.88698 1.92888 1.94825 1.90583 1.89544 1.89780 2.10172 2.10475 2.07655 2.10324 2.08442 2.09551 2.10554 2.08754 2.09011 2.09775 2.09210 2.09333 2.09516 2.09258 2.09544 2.08813 2.09733 2.09773 -0.00612 3.13967 3.11132 -0.02607 2.08430 -0.03709 -2.05724 -1.03298 3.12881 1.10866 3.12335 -0.02215 1.07037 -2.07512 -1.10718 2.03051 -1.05096 -3.13233 1.06416 1.06696 -1.01440 -3.10110 -3.06887 1.13295 -0.95376 3.12746 -1.07076 1.04373 1.00977 3.09474 -1.07396 -1.13778 0.94719 3.06167 -0.98096 2.18012 1.08706 -2.03504 -3.11619 0.04489 -3.12238 0.01407 0.00004 3.13649 3.12037 -0.02055 -0.00201 3.14025 0.00143 3.13855 -3.13499 0.00213 0.00252 -3.14152 -3.13974 -0.00060 -0.00093 3.14104 -3.13805 0.00392 -0.00103 3.14019 -3.14018 0.00105 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00001 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 -0.00001 0.00007 -0.00004 0.00005 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00003 0.00010 -0.00001 -0.00013 0.00004 -0.00003 0.00001 -0.00008 0.00007 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00006 0.00004 -0.00007 -0.00004 0.00010 0.00002 -0.00005 0.00002 -0.00003 -0.00009 0.00010 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00019 -0.00068 -0.00029 -0.00079 0.00010 0.00015 0.00013 0.00021 0.00026 0.00023 0.00145 0.00191 0.00139 0.00185 0.00148 0.00194 0.00048 0.00038 0.00051 0.00050 0.00040 0.00053 0.00044 0.00034 0.00047 0.00001 0.00012 0.00009 -0.00005 0.00007 0.00003 0.00011 0.00022 0.00019 0.00197 0.00209 0.00190 0.00203 0.00197 0.00209 0.00011 0.00006 -0.00002 -0.00006 -0.00013 -0.00012 -0.00001 0.00000 0.00002 0.00003 0.00006 0.00007 0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00007 -0.00002 -0.00006 0.00004 0.00002 0.00008 0.00008 -0.00003 -0.00010 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00016 0.00006 -0.00103 -0.00100 -0.00100 -0.00114 -0.00111 -0.00111 0.00004 0.00014 0.00008 0.00017 0.00005 0.00014 -0.00018 -0.00017 -0.00019 -0.00022 -0.00021 -0.00023 -0.00013 -0.00012 -0.00015 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00015 -0.00016 -0.00016 0.00056 0.00065 0.00064 0.00073 0.00054 0.00063 0.00011 0.00017 0.00002 0.00008 -0.00010 -0.00015 -0.00001 -0.00006 0.00000 0.00002 -0.00006 -0.00004 -0.00001 0.00002 0.00004 0.00007 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00008 -0.00005 0.00003 -0.00001 0.00000 0.00007 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00008 -0.00002 -0.00012 0.00011 -0.00005 -0.00005 -0.00004 0.00009 0.00011 0.00002 -0.00005 -0.00013 0.00001 0.00003 0.00009 -0.00008 -0.00002 0.00007 -0.00002 -0.00004 0.00000 -0.00003 -0.00007 0.00010 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00013 -0.00073 -0.00013 -0.00073 -0.00093 -0.00085 -0.00087 -0.00093 -0.00085 -0.00088 0.00149 0.00204 0.00146 0.00202 0.00153 0.00209 0.00030 0.00021 0.00032 0.00029 0.00019 0.00030 0.00031 0.00022 0.00033 -0.00010 0.00001 -0.00003 -0.00015 -0.00004 -0.00008 -0.00004 0.00007 0.00003 0.00253 0.00274 0.00255 0.00276 0.00251 0.00273 0.00021 0.00023 0.00000 0.00001 -0.00023 -0.00027 -0.00002 -0.00005 0.00001 0.00004 0.00000 0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00002 3.97074 2.40801 2.58791 2.78808 1.93571 2.93422 2.90990 2.91042 2.88207 2.09026 2.09146 2.08364 2.08870 2.08338 2.08900 2.08337 2.08400 2.68122 2.67574 2.66684 2.07247 2.67297 2.07392 2.67538 2.07085 2.67008 2.07072 2.07056 2.13159 2.06946 2.08189 1.95655 1.85037 1.85021 1.91808 1.91793 1.96963 2.15870 2.03044 2.09404 1.97119 1.84459 1.90728 1.93737 1.91883 1.88125 1.94806 1.88716 1.92846 1.89360 1.89864 1.90729 1.88698 1.92885 1.94818 1.90594 1.89542 1.89782 2.10173 2.10474 2.07656 2.10324 2.08439 2.09554 2.10552 2.08754 2.09012 2.09774 2.09211 2.09333 2.09518 2.09258 2.09543 2.08812 2.09734 2.09772 -0.00626 3.13894 3.11119 -0.02680 2.08337 -0.03794 -2.05812 -1.03391 3.12796 1.10779 3.12483 -0.02011 1.07184 -2.07310 -1.10564 2.03260 -1.05066 -3.13212 1.06447 1.06725 -1.01420 -3.10080 -3.06856 1.13317 -0.95343 3.12736 -1.07075 1.04370 1.00963 3.09470 -1.07403 -1.13782 0.94726 3.06170 -0.97843 2.18286 1.08961 -2.03228 -3.11368 0.04761 -3.12216 0.01430 0.00004 3.13650 3.12014 -0.02082 -0.00203 3.14020 0.00144 3.13859 -3.13499 0.00217 0.00254 -3.14152 -3.13969 -0.00057 -0.00094 3.14106 -3.13809 0.00391 -0.00104 3.14015 -3.14015 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.007660 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.934886e-08 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 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 4 5 5 6 17 5 7 8 9 15 16 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 28 2.1012 1.2742 1.3695 1.4754 1.0243 1.5527 1.5398 1.5401 1.5251 1.1061 1.1068 1.1026 1.1053 1.1025 1.1055 1.1025 1.1028 1.4188 1.4159 1.4112 1.0967 1.4145 1.0975 1.4158 1.0958 1.4129 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 5 5 6 1 1 1 5 5 7 2 2 3 3 3 3 9 9 15 4 4 4 18 18 19 4 4 4 21 21 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 17 17 5 7 8 7 8 8 3 4 4 9 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 122.1329 118.5695 119.2833 112.1021 106.0139 106.0107 109.9045 109.883 112.8544 123.6871 116.3377 119.9748 112.9349 105.686 109.282 111.0101 109.94 107.7862 111.6108 108.1306 110.4938 108.491 108.7854 109.2816 108.1163 110.5166 111.6267 109.1962 108.6009 108.7361 120.4199 120.5933 118.9776 120.507 119.4283 120.0641 120.6383 119.6075 119.7542 120.192 119.8683 119.9392 120.044 119.8958 120.06 119.641 120.1679 120.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 5 17 17 17 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 3 3 15 15 16 16 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 2 4 9 15 16 9 15 16 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -0.3509 179.89 178.2655 -1.4936 119.4213 -2.1254 -117.8714 -59.1855 179.2678 63.5218 178.9546 -1.269 61.3278 -118.8958 -63.4365 116.3399 -60.2158 -179.4691 60.9716 61.1326 -58.1207 -177.68 -175.8336 64.9131 -54.6462 179.1903 -61.3498 59.8013 57.8558 177.3157 -61.5332 -65.19 54.2699 175.421 -56.2051 124.9115 62.2841 -116.5993 -178.5447 2.572 -178.8991 0.8063 0.0021 179.7075 178.7841 -1.1774 -0.1152 179.9233 0.0818 179.8257 -179.6217 0.1222 0.1445 -179.9957 -179.8941 -0.0343 -0.053 179.9681 -179.7968 0.2243 -0.0593 179.9196 -179.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.02779999999984 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756247 0.000000 3.112418 2.309327 0.000000 1.968693 2.421868 2.456283 0.000000 2.803341 1.231552 1.386963 1.533309 0.000000 4.409348 2.854875 1.444503 3.829574 2.484307 0.000000 2.854046 3.505248 3.020812 1.526422 2.554430 4.379943 0.000000 2.828313 2.767974 3.781593 1.530074 2.528573 5.010645 2.509052 0.000000 4.666171 3.510144 2.444087 4.593324 3.301237 1.505537 5.437674 5.660421 0.000000 5.100716 3.409674 3.270330 4.968478 3.630389 2.500313 6.069036 5.714046 1.388007 0.000000 5.055564 4.766098 3.270116 5.409797 4.338284 2.500270 6.135641 6.606049 1.387971 2.415975 0.000000 5.842211 4.630798 4.499946 6.049838 4.848989 3.782075 7.239385 6.710437 2.403943 1.394899 2.789599 0.000000 5.802780 5.703871 4.499816 6.417183 5.399412 3.782129 7.295284 7.484572 2.404064 2.789859 1.394881 2.415948 0.000000 6.160925 5.647698 5.002495 6.696680 5.612297 4.281338 7.784623 7.530695 2.775802 2.415962 2.415863 1.394750 1.394856 0.000000 5.064399 2.573208 2.086696 4.117846 2.639081 1.096508 4.672273 5.078200 2.149435 2.651631 3.350174 4.018736 4.510374 4.775513 0.000000 4.994005 3.815906 2.058391 4.471589 3.301035 1.095961 4.703205 5.781934 2.150377 3.359826 2.641844 4.517935 4.012909 4.776907 1.759967 0.000000 2.807537 3.199785 1.015649 2.570942 2.082508 2.119536 2.818007 4.065494 2.964865 3.982996 3.395829 5.079312 4.633244 5.347864 2.952185 2.324789 0.000000 3.020264 3.949600 2.764863 2.190688 2.836819 4.048059 1.095576 3.479120 5.143369 5.998021 5.655703 7.159436 6.875172 7.543307 4.510414 4.144268 2.262352 0.000000 3.851417 3.499154 3.376591 2.170113 2.815410 4.555051 1.095914 2.803707 5.783051 6.361733 6.622427 7.628110 7.846822 8.290720 4.610067 4.843725 3.389213 1.762433 0.000000 3.056804 4.413198 4.025800 2.181885 3.509373 5.422562 1.096103 2.732090 6.397696 7.004320 7.012890 8.105213 8.112576 8.606306 5.755939 5.729648 3.705438 1.763761 1.772218 0.000000 3.834504 2.759800 4.132513 2.176658 2.821512 5.230364 2.781127 1.096230 6.044045 6.051722 7.119056 7.146913 8.070647 8.082778 5.081559 5.978175 4.549050 3.810225 2.629557 3.087046 0.000000 3.003027 3.856814 4.620903 2.186715 3.490966 5.940190 2.760454 1.096221 6.573535 6.681703 7.408646 7.612102 8.257480 8.349331 6.092838 6.643261 4.718803 3.757606 3.167069 2.527607 1.770201 0.000000 3.000532 2.702133 4.047394 2.187984 2.761479 5.125532 3.476711 1.096744 5.511757 5.323288 6.485775 6.172480 7.199074 7.059839 5.169633 6.030109 4.455256 4.342431 3.811818 3.749602 1.765109 1.767904 0.000000 5.230328 2.786328 3.358573 4.753373 3.355913 2.719530 5.901374 5.279734 2.160780 1.085917 3.404957 2.146161 3.875706 3.395001 2.474031 3.702745 4.243417 5.996684 6.052815 6.850640 5.463666 6.310503 4.846163 0.000000 5.144619 5.244749 3.353033 5.540568 4.612949 2.716835 6.016797 6.884877 2.159465 3.404354 1.086405 3.875963 2.148146 3.396443 3.686470 2.452308 3.199485 5.364340 6.527102 6.859725 7.406242 7.615851 6.921043 4.309626 0.000000 6.456634 5.016176 5.308718 6.608558 5.436296 4.652850 7.897678 7.056164 3.389474 2.154129 3.875753 1.086154 3.400232 2.154076 4.719826 5.463534 5.963891 7.935768 8.245215 8.737453 7.446491 7.959549 6.385432 2.468768 4.962113 0.000000 6.391890 6.699285 5.308002 7.197660 6.291159 4.652798 7.987858 8.325852 3.389478 3.875850 2.154112 3.400075 1.085991 2.154055 5.453020 4.710383 5.277800 7.474589 8.601896 8.748697 8.968785 9.030662 8.073075 4.961691 2.471572 4.297066 0.000000 6.962984 6.614377 6.055847 7.637471 6.614532 5.367411 8.771325 8.399905 3.861874 3.400176 3.400059 2.154004 2.154007 1.086073 5.840824 5.842263 6.367447 8.544497 9.313368 9.551346 8.988563 9.180082 7.851768 4.289916 4.291728 2.480907 2.480819 0.000000 0.9142937 0.2919929 0.2651789 -9.90814 -9.90675 -9.90110 -9.90068 -9.89948 -9.89858 -9.89478 -9.89166 -0.97442 -0.85980 -0.79218 -0.78239 -0.70493 -0.69538 -0.67886 -0.64168 -0.63601 -0.57294 -0.55269 -0.53027 -0.52798 -0.47273 -0.45912 -0.43486 -0.42456 -0.41441 -0.40910 -0.39445 -0.38317 -0.37823 -0.37027 -0.35791 -0.35070 -0.33991 -0.33474 -0.32540 -0.31902 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22.67367 22.69047 22.80652 31.50088 41.56282 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 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 -18.74339 -14.02724 -10.00707 -9.97454 -9.93545 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2.531790 4.827999 0.000000 2.927865 2.983591 3.556872 1.540124 2.531712 4.814355 2.566154 0.000000 5.226933 3.966676 2.501274 4.861221 3.570339 1.525113 6.026445 5.461590 0.000000 5.413221 4.093486 3.072040 4.928487 3.798019 2.555453 6.270869 5.116644 1.418832 0.000000 6.157075 5.289810 3.630916 6.091736 4.846151 2.555176 7.202474 6.784602 1.415937 2.442238 0.000000 6.459360 5.464847 4.408824 6.184620 5.166540 3.854711 7.591047 6.212440 2.457146 1.411231 2.821301 0.000000 7.099035 6.414127 4.819234 7.150881 5.983754 3.858072 8.381617 7.649629 2.459051 2.824258 1.414473 2.445274 0.000000 7.234717 6.490520 5.136931 7.193666 6.119689 4.368438 8.554589 7.405182 2.843472 2.450604 2.449152 1.415751 1.412938 0.000000 5.149599 2.347044 2.069452 4.054798 2.504973 1.106104 4.818106 4.838694 2.181531 2.891038 3.265059 4.214361 4.482363 4.866096 0.000000 4.931049 3.599359 2.116616 4.511826 3.189057 1.106758 5.203296 5.623528 2.168449 3.463227 2.629732 4.625311 4.042115 4.859533 1.787813 0.000000 2.496757 3.228798 1.024339 2.672657 2.065549 2.168970 3.773743 3.726316 2.844988 3.411675 3.748834 4.587743 4.848134 5.199483 3.002117 2.557675 0.000000 3.074362 3.327470 3.543553 2.199411 2.803675 4.695967 1.102619 3.526951 6.015682 6.501095 7.053567 7.849523 8.317190 8.669818 4.770125 4.834961 3.673432 0.000000 3.936227 2.648391 3.962176 2.156826 2.726653 5.014205 1.105283 2.830789 6.260524 6.449576 7.502639 7.798472 8.693937 8.826461 4.754696 5.443281 4.402553 1.791775 0.000000 3.065754 3.971090 4.496709 2.185211 3.497871 5.830558 1.102472 2.784772 6.949467 7.107327 8.117403 8.369334 9.247156 9.361820 5.878651 6.211427 4.535428 1.792797 1.800513 0.000000 3.936423 2.666347 3.941496 2.157048 2.724149 4.997092 2.833026 1.105470 5.696750 5.290607 7.085372 6.413044 7.963085 7.675535 4.772556 5.855419 4.358241 3.846901 2.649044 3.163641 0.000000 3.070196 3.982613 4.483337 2.185776 3.497908 5.820640 2.782409 1.102473 6.471525 6.123073 7.754367 7.154852 8.597215 8.335643 5.895540 6.566340 4.499280 3.787972 3.155956 2.545814 1.799715 0.000000 3.070609 3.360040 3.513278 2.200027 2.807126 4.675896 3.526960 1.102805 5.016586 4.460933 6.311120 5.405617 7.015427 6.628810 4.810603 5.582767 3.590636 4.373649 3.847033 3.787732 1.793315 1.792397 0.000000 5.045142 3.402982 2.896934 4.264449 3.229343 2.753572 5.624171 4.236182 2.178286 1.096709 3.435402 2.178314 3.920956 3.444447 2.843738 3.821232 3.369310 6.010880 5.718836 6.422729 4.306648 5.261279 3.583417 0.000000 6.383327 5.619990 3.882106 6.402882 5.154201 2.757854 7.347058 7.297688 2.178251 3.437801 1.097467 3.918764 2.178521 3.441632 3.495956 2.366317 3.955863 7.033974 7.672946 8.283623 7.620423 8.242700 6.948645 4.343002 0.000000 6.891170 5.903554 5.112981 6.554341 5.674966 4.729642 8.007161 6.322299 3.447927 2.175494 3.917138 1.095844 3.438821 2.180325 4.978437 5.594078 5.295954 8.395356 8.174555 8.713049 6.469849 7.210117 5.419618 2.506388 5.014603 0.000000 7.927188 7.407435 5.730794 8.112560 6.954646 4.732544 9.300594 8.679716 3.448992 3.920024 2.178649 3.440022 1.095774 2.179032 5.377326 4.720917 5.689824 9.157442 9.644811 10.165403 9.023836 9.608042 8.054438 5.016720 2.505286 4.346684 0.000000 8.142107 7.523865 6.201598 8.178870 7.161140 5.464112 9.575812 8.293421 3.939161 3.443491 3.443195 2.182654 2.180368 1.095690 5.940104 5.934723 6.216726 9.720989 9.855640 10.349653 8.568386 9.188334 7.448721 4.349653 4.347524 2.513294 2.512825 0.000000 0.9176617 0.2389541 0.2203494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 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 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= 6216 NPrTT= 30949 LenC2= 5737 LenP2D= 19197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.90D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.886040574894 -569.751311662875 0.134728912019 -570.019326501710 -0.268014838835 -570.039335349065 -0.020008847355 -570.175374970562 -0.136039621497 -570.189237588019 -0.013862617457 -570.190582444006 -0.001344855987 -570.190881724270 -0.000299280264 -570.190891009501 -0.000009285231 -570.190892873411 -0.000001863910 -570.190893087117 -0.000000213706 -570.190893097123 -0.000000010006 -570.190893097989 -0.000000000866 -570.190893098119 -0.000000000131 -570.190893098137 -0.000000000018 -570.190893098 15 5.592277497471e+02 -3.000096781649e+03 1.031705044467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105747541. IVT= 107331 IEndB= 107331 NGot= 2818572288 MDV= 2715281163 LenX= 2715281163 LenY= 2715252161 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.82928360e-01 -9.33101014e-01 -6.09835621e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007883427 -0.019518649 0.027430775 0.009073144 0.046728503 -0.009762581 -0.020385110 0.004863142 -0.000893600 -0.019406566 0.014207160 -0.007400848 0.002389405 -0.044006366 0.001129695 0.006420058 0.000650975 -0.010151049 0.000059554 -0.007918553 -0.004424453 0.000291122 0.006200908 0.003868667 -0.015124402 -0.001720953 -0.017638029 0.002766610 0.016165942 0.003981072 0.007170909 -0.011477311 0.003096412 0.002258271 0.010642241 0.004835741 0.006586083 -0.010931166 0.003630775 0.010486325 0.001234310 0.008164332 -0.003315518 0.005142203 -0.000485830 0.002111595 -0.005002929 -0.004383705 -0.000753623 -0.003278352 0.003995770 0.002750412 -0.004857828 -0.002064565 -0.001531249 0.005536922 -0.004637646 -0.003149142 0.000026528 0.004174962 -0.000141467 0.002410265 -0.006018687 -0.002800980 -0.005360343 0.001742838 0.003488533 0.001888423 0.000549825 -0.005920151 0.002992790 -0.002833411 -0.002432437 -0.005865407 -0.004022038 0.001587244 0.005929995 0.002425964 0.004156405 -0.005294122 0.001689362 0.005481549 0.000611673 0.004000250 0.046728503 0.010319686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.207783443132 -570.207852692663 -0.000069249532 -570.207852734615 -0.000000041951 -570.207852818223 -0.000000083608 -570.207852957255 -0.000000139032 -570.207852962856 -0.000000005601 -570.207852962950 -0.000000000094 -570.207852962969 -0.000000000019 -570.207852962986 -0.000000000017 -570.207852963 9 5.583986836753e+02 -2.952744427335e+03 1.008374586531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105747541. IVT= 107331 IEndB= 107331 NGot= 2818572288 MDV= 2715281163 LenX= 2715281163 LenY= 2715252161 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= 14365 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 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 -18.745098 -14.038331 -10.014108 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-0.53565 -0.34959 -0.00173 -0.34580 0.19729 -0.67504 0.33930 -0.19052 0.43878 0.59602 -0.00986 0.00250 0.02189 -0.00095 0.01124 0.00229 0.00041 0.00609 -0.00270 -0.00309 -0.00110 -0.00124 0.01283 -0.00020 -0.00007 0.00005 -0.00002 -0.00018 -0.00008 0.00088 -0.00089 0.00169 -0.00194 0.00236 0.00058 -0.00039 0.00003 0.00002 -0.00240 -0.00150 -0.00566 -0.00069 0.00061 -0.00083 0.00009 -0.00894 -0.00226 -0.00285 0.00058 -0.00643 -0.00046 0.05504 0.04306 0.00934 -0.06205 -0.01239 -0.01643 0.00262 0.10583 0.01870 0.02269 0.03865 0.03977 -0.07238 -0.01305 0.04211 0.06207 0.12935 0.06362 0.00728 0.00255 -0.00285 -0.00427 0.00135 -0.00001 0.00378 -0.00325 -0.00518 -0.00023 -0.00778 0.01861 0.05920 -0.06556 0.01735 -0.17738 0.64034 -0.09393 0.13287 -0.27126 -0.08047 -0.39460 0.33202 0.08395 -0.34346 0.43072 -0.42335 -0.16105 -0.09991 -0.19717 0.14837 -0.19295 -0.00735 -0.07388 -0.02872 -1.11833 -0.48897 0.14267 -0.10357 0.12172 0.31992 -0.16086 0.31816 -0.08941 -0.33687 0.33442 -0.48494 0.06336 0.30653 0.00170 0.64485 -1.63508 -2.29717 0.07816 0.53155 -0.08527 0.32910 -0.06819 -0.26289 -0.28314 0.33242 0.14408 -0.29373 0.19031 -0.16601 -0.27671 -0.05836 -0.06847 0.12026 -0.06778 -0.65010 0.38338 -3.33446 -0.40860 -0.29581 1.58141 0.78661 0.70381 0.73707 -0.26713 0.37921 -0.35509 -0.16421 0.20414 -0.01205 -0.18823 -0.18048 -0.73572 0.17943 -0.02612 0.05194 0.64848 -0.76611 0.73775 0.07562 0.19861 0.20262 -0.97141 1.17934 1.35998 1.50501 0.77948 0.07457 1.03308 -0.75724 2.48619 -1.58445 0.84824 -1.30982 -1.85228 -0.04739 0.00254 -0.09123 0.01061 -0.11404 -0.02300 -0.00465 -0.05034 0.01710 0.02388 0.06531 0.03313 -0.03917 0.00136 -0.00420 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21476 0.76924 1.33784 1.16061 1.15563 0.55468 0.39771 0.39602 0.03265 0.03065 0.02741 1.13253 0.85917 0.97284 0.86371 1.26319 1.05460 1.05624 0.44637 0.32210 0.30376 1.15917 0.83112 0.82717 0.70481 0.97968 1.07621 1.05254 0.14583 0.29069 0.27778 1.17472 0.81380 0.73572 0.72088 0.89288 0.78176 0.77041 0.13817 0.11513 0.11088 1.17454 0.81406 0.78884 0.23518 0.86709 0.79357 0.82220 0.05043 0.08501 0.05732 1.17426 0.81418 0.72726 0.71308 0.80518 0.97106 0.88204 0.05511 0.25558 0.13306 1.17425 0.81430 0.72774 0.69215 0.86522 0.93788 0.90790 0.14131 0.22119 0.16487 1.17425 0.81430 0.72778 0.69267 0.93547 0.85433 0.92089 0.22168 0.11108 0.19509 1.17441 0.81402 0.75709 0.38400 0.88761 0.87858 0.81445 -0.12647 -0.14747 0.06756 1.17439 0.81404 0.75226 0.55758 0.91887 0.87805 0.81539 0.15395 0.14179 0.15463 1.17440 0.81407 0.75205 0.55376 0.89962 0.88926 0.82171 0.08467 0.21905 0.23150 1.17442 0.81413 0.75594 0.52324 0.89501 0.89157 0.81647 -0.01464 0.16829 0.20300 1.17442 0.81416 0.75615 0.52024 0.91249 0.88092 0.80929 0.12739 0.08232 0.13973 1.17443 0.81417 0.75608 0.53116 0.91209 0.87194 0.81698 0.11770 0.05465 0.18986 0.50285 0.23144 0.51347 0.25713 0.48334 0.20465 0.50891 0.24682 0.50369 0.23929 0.50875 0.24923 0.50380 0.23986 0.50866 0.24839 0.50895 0.24853 0.51490 0.24219 0.51600 0.25258 0.51587 0.25632 0.51593 0.25627 0.51566 0.25361 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 N C C C C C C C C C C C H H H H H H H H H H H H H H -0.077208 -0.274503 -0.345024 -0.254343 0.311768 -0.530809 -0.646802 -0.647543 0.496222 -0.360948 -0.440079 -0.227427 -0.217105 -0.239082 0.265703 0.229396 0.312003 0.244270 0.257017 0.242020 0.256333 0.242951 0.242516 0.242907 0.231416 0.227814 0.227806 0.230730 0.00000 4.12120280e-01 -2.41348504e-01 2.20146914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0475 -0.6134 0.5596 1.3367 -83.8798 -91.3507 -99.1574 -3.7624 1.4815 9.4324 7.5828 0.1119 -7.6948 -3.7624 1.4815 9.4324 118.6185 74.9813 -28.1362 53.7762 28.7394 -0.3426 53.0950 22.1375 -7.8505 -3.3200 -4326.4542 -711.5097 -755.0227 -265.7445 180.4318 -196.0235 51.5646 61.8544 47.4549 -905.5922 -943.4443 -232.6655 87.4918 28.5055 -48.3333 0 -570.207853 4.813E-9 1.055E-5 5.6376465,0.0832244,-5.720871,-2.7972546,1.1014829,7.0127632 C01 [X(C11H14Br1N1O1)] 0.4121203 -0.2413485 0.2201469 @ 0.000001479 -0.000007531 0.000009049 0.000000443 0.000024349 -0.000026262 -0.000003621 0.000011670 0.000003484 0.000010034 0.000027874 -0.000032379 -0.000001962 -0.000025848 0.000054438 -0.000002888 -0.000002011 -0.000003122 0.000012441 0.000009345 0.000006999 -0.000008790 0.000004841 0.000007520 0.000003639 0.000003387 0.000000488 -0.000004539 -0.000004727 0.000003876 -0.000007544 0.000000928 -0.000015056 -0.000002233 -0.000000583 0.000000535 0.000000143 -0.000004336 0.000001793 0.000006889 -0.000011405 0.000000398 0.000006178 -0.000000485 -0.000008211 -0.000001745 -0.000005593 0.000007213 -0.000008643 -0.000009114 -0.000011568 -0.000012033 0.000004466 -0.000005529 -0.000002440 0.000007142 -0.000004337 -0.000003964 0.000004979 -0.000002679 0.000005436 0.000000935 0.000000949 0.000002838 0.000002746 0.000001175 0.000003026 0.000000464 0.000001324 0.000004094 -0.000003644 0.000004147 -0.000002537 -0.000005388 0.000001505 0.000004886 -0.000007033 0.000003746 -0.000000088 -0.000007014 -0.000001054 0.000001503 -0.000008413 0.000001558 242.02779999999984 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151608 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18944.inp" -scrdir="/scratch/" chk=000151608-Freq.chk nprocshared=12 mem=21GB #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 000151608 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000031 0.076164 0.032630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251344e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.7632973467 169 387 169 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 242.02779999999984 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.242662 0.000000 3.121800 2.331297 0.000000 2.101244 2.406282 2.532049 0.000000 3.046537 1.274226 1.369488 1.552725 0.000000 4.556855 2.867228 1.475375 3.913541 2.490298 0.000000 2.927698 2.965700 3.575974 1.539812 2.531790 4.827998 0.000000 2.927865 2.983591 3.556873 1.540125 2.531712 4.814355 2.566155 0.000000 5.226933 3.966677 2.501274 4.861222 3.570339 1.525113 6.026445 5.461590 0.000000 5.413222 4.093486 3.072040 4.928487 3.798019 2.555453 6.270869 5.116645 1.418832 0.000000 6.157076 5.289811 3.630916 6.091736 4.846151 2.555177 7.202475 6.784603 1.415936 2.442238 0.000000 6.459361 5.464847 4.408824 6.184621 5.166540 3.854712 7.591047 6.212441 2.457146 1.411231 2.821301 0.000000 7.099035 6.414128 4.819234 7.150881 5.983754 3.858073 8.381617 7.649629 2.459051 2.824257 1.414472 2.445274 0.000000 7.234717 6.490521 5.136931 7.193666 6.119689 4.368439 8.554589 7.405183 2.843472 2.450604 2.449152 1.415752 1.412937 0.000000 5.149598 2.347043 2.069451 4.054797 2.504972 1.106104 4.818106 4.838694 2.181531 2.891037 3.265059 4.214361 4.482363 4.866096 0.000000 4.931049 3.599359 2.116615 4.511825 3.189056 1.106758 5.203296 5.623528 2.168449 3.463226 2.629732 4.625311 4.042115 4.859533 1.787813 0.000000 2.496757 3.228798 1.024339 2.672657 2.065549 2.168969 3.773743 3.726316 2.844988 3.411675 3.748835 4.587743 4.848134 5.199483 3.002117 2.557674 0.000000 3.074362 3.327470 3.543553 2.199411 2.803675 4.695967 1.102619 3.526952 6.015682 6.501094 7.053567 7.849523 8.317189 8.669818 4.770125 4.834960 3.673432 0.000000 3.936227 2.648391 3.962177 2.156826 2.726654 5.014205 1.105283 2.830790 6.260524 6.449577 7.502640 7.798472 8.693937 8.826461 4.754696 5.443281 4.402553 1.791775 0.000000 3.065754 3.971090 4.496710 2.185211 3.497872 5.830558 1.102472 2.784772 6.949468 7.107328 8.117404 8.369335 9.247156 9.361821 5.878650 6.211427 4.535428 1.792798 1.800513 0.000000 3.936424 2.666347 3.941496 2.157049 2.724149 4.997091 2.833027 1.105470 5.696750 5.290607 7.085373 6.413044 7.963084 7.675535 4.772555 5.855419 4.358241 3.846901 2.649045 3.163642 0.000000 3.070196 3.982613 4.483338 2.185777 3.497907 5.820639 2.782408 1.102473 6.471526 6.123073 7.754367 7.154853 8.597215 8.335643 5.895540 6.566340 4.499279 3.787972 3.155956 2.545813 1.799715 0.000000 3.070610 3.360040 3.513279 2.200028 2.807127 4.675895 3.526961 1.102806 5.016586 4.460933 6.311121 5.405617 7.015427 6.628810 4.810603 5.582767 3.590636 4.373650 3.847034 3.787733 1.793316 1.792398 0.000000 5.045143 3.402983 2.896934 4.264449 3.229342 2.753572 5.624171 4.236183 2.178287 1.096709 3.435402 2.178314 3.920955 3.444447 2.843738 3.821231 3.369309 6.010880 5.718836 6.422730 4.306648 5.261279 3.583416 0.000000 6.383327 5.619990 3.882105 6.402882 5.154201 2.757855 7.347058 7.297688 2.178250 3.437801 1.097466 3.918763 2.178521 3.441632 3.495956 2.366317 3.955863 7.033974 7.672946 8.283624 7.620423 8.242700 6.948645 4.343002 0.000000 6.891171 5.903554 5.112982 6.554342 5.674967 4.729642 8.007162 6.322300 3.447927 2.175495 3.917138 1.095844 3.438821 2.180325 4.978437 5.594078 5.295954 8.395356 8.174556 8.713050 6.469850 7.210118 5.419618 2.506388 5.014603 0.000000 7.927188 7.407435 5.730794 8.112560 6.954646 4.732545 9.300594 8.679717 3.448992 3.920024 2.178649 3.440022 1.095774 2.179032 5.377327 4.720917 5.689824 9.157441 9.644811 10.165403 9.023836 9.608042 8.054437 5.016720 2.505286 4.346684 0.000000 8.142108 7.523865 6.201598 8.178870 7.161140 5.464112 9.575812 8.293421 3.939161 3.443491 3.443195 2.182654 2.180368 1.095689 5.940104 5.934723 6.216726 9.720989 9.855640 10.349653 8.568386 9.188334 7.448720 4.349653 4.347524 2.513293 2.512825 0.000000 C11H14BrNO 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 0 242.02779999999984 AuxInfo=1/0/N:7,8,14,12,13,10,11,6,9,5,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1/rA:28BrO1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s6;s9;s9;s10;s11;s12s13;s6;s6;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9176617 0.2389541 0.2203494 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= 6216 NPrTT= 30949 LenC2= 5737 LenP2D= 19197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 9.90D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.920069977376 -569.522902363868 0.397167613508 -569.991809275622 -0.468906911754 -570.196850181278 -0.205040905656 -570.204085010440 -0.007234829162 -570.207512165517 -0.003427155076 -570.207701203740 -0.000189038224 -570.207795183064 -0.000093979324 -570.207822477513 -0.000027294449 -570.207827038370 -0.000004560857 -570.207827282201 -0.000000243831 -570.207827322789 -0.000000040588 -570.207827327562 -0.000000004773 -570.207827327993 -0.000000000432 -570.207827328023 -0.000000000030 -570.207827328025 -0.000000000002 -570.207827328 16 5.583986886044e+02 -2.952744085100e+03 1.008374271821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105747821. IVT= 107611 IEndB= 107611 NGot= 2818572288 MDV= 2715280883 LenX= 2715280883 LenY= 2715251881 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= 14365 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= 2818571835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648595. 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= 14365 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. 85 vectors produced by pass 0 Test12= 6.92D-15 1.15D-09 XBig12= 2.25D+02 7.02D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.92D-15 1.15D-09 XBig12= 1.23D+02 2.76D+00. 84 vectors produced by pass 2 Test12= 6.92D-15 1.15D-09 XBig12= 5.31D-01 9.99D-02. 84 vectors produced by pass 3 Test12= 6.92D-15 1.15D-09 XBig12= 1.48D-04 1.05D-03. 53 vectors produced by pass 4 Test12= 6.92D-15 1.15D-09 XBig12= 1.79D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 6.92D-15 1.15D-09 XBig12= 1.89D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 6.92D-15 1.15D-09 XBig12= 5.21D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.495 -20.714 130.471 -2.479 6.592 127.049 254.963 -49.625 272.897 -7.261 27.715 238.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.800S Sat Sep 2 16:14:00 2017 -18.74511 -14.03833 -10.01412 -9.98851 -9.94498 -9.92302 -9.91290 -9.91260 -9.91221 -9.91178 -9.91028 -9.90488 -9.90388 -0.95869 -0.85708 -0.78327 -0.77029 -0.70531 -0.69736 -0.68014 -0.64019 -0.63956 -0.56994 -0.55282 -0.53820 -0.52948 -0.47293 -0.45363 -0.43615 -0.42254 -0.40936 -0.40471 -0.40426 -0.38090 -0.38024 -0.37411 -0.36219 -0.35636 -0.33750 -0.33299 -0.32554 -0.32064 -0.30898 -0.30767 -0.30408 -0.25881 -0.24855 -0.23669 -0.23260 -0.22170 -0.21366 -0.07170 -0.04752 -0.04465 -0.03196 0.03190 0.04084 0.04756 0.07623 0.08872 0.09102 0.10135 0.10791 0.11874 0.12245 0.12555 0.12990 0.13602 0.14195 0.14884 0.15205 0.16243 0.16844 0.18140 0.18502 0.18911 0.19333 0.21096 0.21116 0.22588 0.23847 0.24398 0.26222 0.27255 0.27655 0.29288 0.29552 0.29759 0.30768 0.31907 0.32701 0.33530 0.33936 0.34010 0.35087 0.36015 0.36913 0.37501 0.38398 0.39721 0.40055 0.40476 0.40759 0.40935 0.42500 0.42938 0.44333 0.46236 0.47105 0.47225 0.48426 0.49121 0.49400 0.51642 0.52527 0.56768 0.59814 0.60882 0.62148 0.63164 0.64091 0.65391 0.67876 0.70983 0.73323 0.77693 0.79320 0.82326 0.86011 0.89238 0.90044 0.91227 0.92871 0.94348 0.95771 0.97892 1.00198 1.01213 1.04927 1.05715 1.07580 1.09392 1.10352 1.13146 1.13822 1.15324 1.16039 1.18501 1.21826 1.24966 1.28309 1.33550 1.45125 1.48516 1.71184 7.21189 22.30143 22.39830 22.52360 22.54928 22.56322 22.60556 22.61135 22.62062 22.65335 22.67604 22.77025 31.48371 41.55834 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 N C C C C C C C C C C C H H H H H H H H H H H H H H -0.077265 -0.274414 -0.344986 -0.254203 0.311562 -0.530746 -0.646823 -0.647566 0.496148 -0.360927 -0.440029 -0.227370 -0.217147 -0.239094 0.265743 0.229379 0.311993 0.244267 0.257027 0.242018 0.256351 0.242954 0.242509 0.242910 0.231388 0.227767 0.227822 0.230734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O N C C C C C C C C C C C -0.077265 -0.274414 -0.032993 -0.254203 0.311562 -0.035624 0.096489 0.094248 0.496148 -0.118017 -0.208641 0.000397 0.010674 -0.008360 0.00000 3.57563271e-01 -3.75980219e-01 -8.56108955e-02 1.71495259e+02 -2.07135593e+01 1.30471456e+02 -2.47878212e+00 6.59206551e+00 1.27049115e+02 -15.2581 -5.6694 -0.6317 0.0003 0.0006 0.0007 2.5801 21.8278 37.7881 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 -9.5897 21.4169 37.7262 41.0851 131.6992 169.3524 222.0580 230.4869 244.4404 254.1392 269.7990 278.8639 295.5460 312.4487 328.4845 395.3647 403.1247 464.8989 530.0614 585.3821 615.0378 619.2338 679.3371 705.4061 717.6251 753.7694 794.8522 834.6404 854.3422 902.1102 918.0363 939.1975 977.8496 990.3762 995.9579 1003.0803 1007.4823 1026.3274 1052.5987 1087.9540 1112.8444 1172.9785 1173.9233 1183.1147 1188.1882 1214.0545 1232.1356 1255.7297 1322.4583 1353.5785 1374.0245 1386.3007 1389.9227 1441.8163 1450.1826 1461.7616 1467.2744 1469.7552 1479.8256 1485.7851 1499.1588 1589.4373 1596.3487 1615.3789 2992.3902 2993.0500 2995.9796 3050.8747 3093.0476 3097.5507 3109.7900 3113.9808 3116.3152 3123.6343 3135.5408 3147.2139 3164.3492 3498.3471 4.0968 4.2645 5.3901 6.3930 6.1014 3.7025 5.6535 1.7142 1.5472 3.2567 3.0412 1.2012 2.4719 3.7522 4.5549 2.7591 2.7959 3.2550 4.0082 3.4749 4.4755 4.0157 1.2069 1.7855 7.0365 1.9295 3.5409 3.3400 1.2500 2.6843 1.4102 1.4307 1.3947 6.0774 1.4019 2.0209 1.2991 2.2102 3.8826 1.5586 1.7570 1.0544 4.1374 2.0262 1.1703 2.4728 1.3445 1.9978 1.3034 1.3960 1.1817 5.5089 1.2046 2.1510 1.0480 1.0498 1.0699 1.1666 1.0961 2.0308 1.7887 8.4735 6.1533 6.0381 1.0600 1.0349 1.0352 1.1018 1.0991 1.0989 1.1018 1.1012 1.0875 1.0863 1.0912 1.0961 1.1015 1.0781 0.0002 0.0012 0.0045 0.0064 0.0624 0.0626 0.1642 0.0537 0.0545 0.1239 0.1304 0.0550 0.1272 0.2158 0.2896 0.2541 0.2677 0.4145 0.6635 0.7016 0.9974 0.9072 0.3282 0.5235 2.1350 0.6459 1.3180 1.3709 0.5376 1.2870 0.7003 0.7436 0.7858 3.5121 0.8193 1.1980 0.7769 1.3717 2.5346 1.0869 1.2820 0.8547 3.3594 1.6710 0.9735 2.1474 1.2026 1.8561 1.3430 1.5069 1.3144 6.2378 1.3711 2.6345 1.2985 1.3216 1.3571 1.4848 1.4142 2.6413 2.3686 12.6125 9.2388 9.2832 5.5922 5.4625 5.4744 6.0421 6.1955 6.2123 6.2782 6.2914 6.2222 6.2448 6.3211 6.3966 6.4986 7.7739 0.0562 0.4564 2.6900 4.9133 2.5659 2.1048 5.0924 4.6365 1.1560 1.6863 5.2434 2.7605 3.6237 3.2993 11.3266 12.4396 0.3981 5.4531 31.3245 6.7835 21.2862 20.5046 101.1231 51.0837 5.0406 46.2231 4.0356 8.7110 0.1462 12.6566 4.1184 0.7655 0.0782 0.0501 3.2826 6.4954 0.4411 10.0223 2.5997 15.3336 103.5498 0.1132 5.4426 43.2145 1.8092 1.8540 35.0786 20.9862 7.3627 8.6452 21.9023 8.3675 18.3529 21.2747 9.7097 0.4351 8.9926 27.2026 14.6214 1.9691 266.6411 167.7391 15.8779 5.1514 36.8491 8.9443 9.0108 9.4215 8.8401 10.5316 8.4128 28.6161 8.7050 2.0013 11.9951 39.4619 21.2410 56.7296 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 0.06 -0.07 0.04 -0.05 0.00 0.04 0.05 -0.04 0.02 -0.05 -0.03 0.03 -0.01 0.00 0.05 0.07 -0.01 -0.06 -0.15 -0.13 0.11 -0.07 0.00 0.00 0.02 -0.04 -0.19 0.03 0.05 0.14 -0.03 -0.03 -0.23 -0.01 0.06 0.10 -0.08 0.02 -0.08 -0.06 0.01 0.04 0.12 0.00 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