Gaussian 09 GINC-KIMIK2021 CBGUSER 000035106 EM64L-G09RevD.01 8-May-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 258.03379999999987 0 1 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11565.inp" -scrdir="/scratch/" chk=000035106.chk nprocshared=4 mem=7GB #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 000035106 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 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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 R30 R31 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 15 15 15 14 7 8 9 9 12 12 13 28 9 14 12 14 10 16 17 11 18 19 20 21 22 23 24 25 15 26 27 29 30 31 1.9044 1.4573 1.4574 1.3949 1.3505 1.3429 1.4117 1.4294 1.0137 1.3504 1.3427 1.3427 1.3429 1.5165 1.0968 1.0971 1.5167 1.0967 1.0969 1.0954 1.0944 1.0946 1.0953 1.0944 1.0946 1.5166 1.0961 1.0963 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 7 7 8 9 12 12 13 9 12 2 2 2 10 10 16 2 2 2 11 11 18 2 2 3 7 7 7 20 20 21 8 8 8 23 23 24 3 3 4 4 4 4 15 15 26 1 1 5 13 13 13 29 29 30 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 9 9 12 13 28 28 14 14 10 16 17 16 17 17 11 18 19 18 19 19 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 4 6 6 15 26 27 26 27 27 5 6 6 29 30 31 30 31 31 118.1002 120.9551 120.9416 114.0112 122.8517 116.4742 120.674 114.0096 113.3718 110.1438 111.2658 110.2876 110.5064 108.9349 105.5902 110.1406 111.2857 110.2543 110.5072 108.9588 105.5819 117.334 117.3133 125.3527 111.0488 112.0083 110.1718 107.6857 107.9916 107.779 111.0547 111.9986 110.1737 107.6735 107.9885 107.7964 116.6954 126.6236 116.681 110.1473 110.3967 110.4386 109.0022 108.8908 107.9113 116.6897 116.6791 126.6312 111.078 111.0738 110.4356 107.7708 108.1837 108.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 9 9 13 13 28 28 12 12 12 28 28 28 14 14 9 9 14 14 12 12 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 14 14 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 16 17 10 16 17 11 18 19 11 18 19 3 5 3 5 2 5 4 6 3 6 3 6 15 26 27 15 26 27 2 3 1 6 3 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 99.722 -137.3787 -20.5491 -80.9032 41.9961 158.8257 98.4739 -138.6143 -21.8036 -80.9009 42.0108 158.8215 0.005 179.9733 179.362 -0.6698 179.9612 -0.0042 -179.9692 0.0043 -0.0126 -179.9888 -179.8871 0.1367 179.106 -60.4665 58.7905 -1.0246 119.4028 -121.3401 -179.9555 0.01 179.9972 -0.0171 -0.01 179.9635 -179.9973 0.017 -58.1221 62.3189 -177.7237 178.5345 -61.0245 58.9329 62.9615 -176.5975 -56.64 -58.2074 62.2155 -177.8102 178.4256 -61.1515 58.8229 62.8484 -176.7287 -56.7544 -59.9378 60.0001 -179.9719 178.7986 -61.2634 58.7646 61.3063 -178.7557 -58.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 7381 NPrTT= 36663 LenC2= 6889 LenP2D= 22662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.57D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00546 0.00547 0.00565 0.00935 0.01144 0.01256 0.01392 0.01541 0.01726 0.02065 0.02363 0.02440 0.02446 0.04288 0.04331 0.04504 0.04600 0.05354 0.05510 0.05575 0.05596 0.05628 0.05659 0.05750 0.05776 0.05802 0.06485 0.09169 0.09536 0.09633 0.12662 0.12765 0.12859 0.14438 0.15931 0.16000 0.16000 0.16000 0.16003 0.16005 0.16037 0.16056 0.16255 0.16748 0.21901 0.22012 0.22170 0.22510 0.23186 0.24570 0.25000 0.25000 0.25005 0.25017 0.25194 0.26234 0.30699 0.30777 0.31477 0.33984 0.34013 0.34040 0.34055 0.34103 0.34118 0.34197 0.34200 0.34210 0.34261 0.34283 0.34307 0.34314 0.34374 0.34885 0.36798 0.37321 0.40283 0.45297 0.45472 0.46259 0.51002 0.51708 0.52870 0.55770 0.56476 0.58843 RFO step: Lambda=-4.22867777D-07. 1 2 0.00101699 0.00000069 0.00000109 0.00000104 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 R30 R31 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 A49 A50 A51 A52 A53 A54 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 D65 3.73376 2.79868 2.80196 2.58555 2.60293 2.57914 2.57950 2.78115 1.93042 2.63389 2.53680 2.63853 2.53593 2.91718 2.08262 2.09009 2.91543 2.08174 2.09057 2.08872 2.08477 2.08930 2.08941 2.08469 2.08900 2.90501 2.09223 2.09152 2.08917 2.08933 2.08515 2.06781 2.10592 2.10945 2.01031 2.16279 2.02120 2.09920 1.98728 1.97108 1.96416 1.88781 1.87517 1.91377 1.92970 1.89120 1.96530 1.88794 1.87279 1.91219 1.93178 1.89177 2.07015 2.04899 2.16404 1.94519 1.92062 1.92484 1.89395 1.88578 1.89217 1.94832 1.92075 1.92224 1.89662 1.88571 1.88880 2.08019 2.18487 2.01811 1.92518 1.90868 1.90695 1.93124 1.93226 1.85822 2.01751 2.01698 2.24870 1.94240 1.94303 1.92094 1.89295 1.88151 1.88083 1.56876 -2.59755 -0.55943 -1.56898 0.54790 2.58601 1.56739 -2.60010 -0.56249 -1.57806 0.53764 2.57524 0.02564 -3.11764 -3.11201 0.02789 -3.13614 0.00727 3.13388 -0.01135 -0.00437 3.14051 3.13786 -0.00044 3.11959 -1.03585 0.99172 -0.02267 2.10507 -2.15054 -3.13687 0.00294 3.13447 -0.01143 0.00455 -3.14056 -3.13793 0.00796 -1.00881 1.09317 -3.10333 -3.11081 -1.00883 1.07786 1.08818 -3.09303 -1.00634 -0.99842 1.10905 -3.09315 -3.10023 -0.99276 1.08823 1.09775 -3.07796 -0.99697 -1.05815 1.05592 3.14026 3.11069 -1.05843 1.02591 1.05470 -3.11441 -1.03008 -0.00004 0.00003 0.00002 -0.00002 0.00015 0.00026 -0.00012 0.00003 0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00005 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 -0.00012 0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00005 -0.00003 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00002 0.00000 0.00008 0.00009 0.00015 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00010 0.00006 -0.00005 0.00006 0.00003 -0.00003 0.00005 0.00003 0.00005 0.00002 0.00002 0.00005 0.00001 0.00002 0.00009 0.00002 0.00003 0.00004 0.00003 0.00004 0.00021 -0.00010 -0.00010 0.00005 0.00003 -0.00004 0.00001 0.00007 0.00011 0.00009 0.00013 -0.00003 -0.00001 -0.00012 -0.00006 0.00010 0.00008 -0.00005 -0.00001 -0.00008 -0.00004 0.00004 0.00002 -0.00006 -0.00005 -0.00004 -0.00005 0.00007 0.00005 0.00003 -0.00004 -0.00007 -0.00004 0.00007 0.00006 0.00003 0.00005 -0.00009 0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00003 -0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00148 0.00161 0.00159 0.00118 0.00131 0.00129 0.00128 0.00139 0.00135 0.00158 0.00168 0.00165 -0.00085 0.00027 -0.00115 -0.00003 0.00075 -0.00045 0.00085 -0.00004 -0.00056 0.00025 -0.00055 0.00026 0.00021 0.00023 0.00019 0.00020 0.00022 0.00018 -0.00090 0.00029 -0.00101 0.00044 0.00063 -0.00023 0.00059 -0.00086 -0.00015 -0.00012 -0.00014 -0.00037 -0.00034 -0.00036 -0.00021 -0.00018 -0.00020 -0.00024 -0.00022 -0.00025 -0.00039 -0.00037 -0.00040 -0.00028 -0.00026 -0.00030 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00006 -0.00020 0.00000 -0.00001 -0.00011 0.00016 0.00031 -0.00027 0.00003 0.00005 -0.00004 -0.00004 -0.00008 -0.00005 0.00025 -0.00006 0.00001 0.00024 -0.00002 -0.00002 -0.00006 0.00001 -0.00002 -0.00007 -0.00001 0.00000 -0.00003 0.00007 0.00000 -0.00005 -0.00002 -0.00003 0.00013 -0.00011 -0.00002 -0.00047 0.00013 -0.00015 0.00002 0.00007 0.00004 0.00002 -0.00033 -0.00003 -0.00005 0.00016 0.00024 0.00002 -0.00021 0.00002 -0.00014 0.00010 0.00021 -0.00024 0.00001 0.00023 0.00008 0.00008 -0.00019 -0.00004 0.00001 0.00007 0.00014 -0.00007 -0.00016 -0.00002 0.00002 0.00010 -0.00028 0.00025 0.00004 -0.00005 0.00008 -0.00006 0.00001 0.00014 -0.00011 0.00008 0.00005 -0.00013 -0.00003 -0.00005 -0.00024 0.00014 0.00013 0.00006 -0.00124 -0.00152 -0.00143 -0.00118 -0.00146 -0.00136 -0.00070 -0.00100 -0.00086 -0.00077 -0.00106 -0.00092 -0.00038 0.00005 -0.00032 0.00012 0.00053 0.00006 -0.00011 -0.00034 -0.00027 -0.00006 -0.00006 0.00016 -0.00137 -0.00134 -0.00146 -0.00159 -0.00156 -0.00169 -0.00028 0.00018 -0.00024 -0.00019 0.00034 0.00011 0.00000 -0.00005 0.00038 0.00043 0.00044 0.00082 0.00087 0.00089 0.00046 0.00051 0.00052 0.00024 0.00026 0.00023 0.00058 0.00060 0.00057 0.00035 0.00037 0.00034 -0.00014 -0.00001 -0.00012 -0.00021 -0.00008 -0.00020 -0.00016 -0.00003 -0.00015 -0.00041 0.00002 0.00000 -0.00003 0.00026 0.00046 -0.00025 0.00000 0.00007 -0.00005 -0.00001 -0.00018 0.00001 0.00020 -0.00001 0.00004 0.00021 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00006 0.00009 0.00003 -0.00001 0.00001 0.00000 0.00034 -0.00021 -0.00012 -0.00042 0.00016 -0.00020 0.00003 0.00014 0.00016 0.00011 -0.00020 -0.00006 -0.00007 0.00004 0.00018 0.00012 -0.00013 -0.00003 -0.00015 0.00002 0.00016 -0.00020 0.00003 0.00017 0.00003 0.00004 -0.00025 0.00003 0.00005 0.00010 0.00010 -0.00014 -0.00020 0.00005 0.00007 0.00012 -0.00024 0.00016 0.00007 0.00001 0.00006 -0.00004 -0.00001 0.00011 -0.00015 0.00012 0.00008 -0.00020 -0.00003 -0.00007 -0.00024 0.00014 0.00014 0.00007 0.00024 0.00009 0.00016 0.00000 -0.00015 -0.00007 0.00058 0.00038 0.00050 0.00082 0.00062 0.00073 -0.00123 0.00032 -0.00148 0.00008 0.00128 -0.00039 0.00074 -0.00039 -0.00083 0.00019 -0.00061 0.00041 -0.00115 -0.00111 -0.00127 -0.00138 -0.00134 -0.00151 -0.00118 0.00047 -0.00125 0.00024 0.00097 -0.00012 0.00059 -0.00090 0.00022 0.00031 0.00030 0.00045 0.00053 0.00052 0.00025 0.00033 0.00032 0.00001 0.00004 -0.00002 0.00019 0.00023 0.00017 0.00007 0.00011 0.00004 -0.00012 -0.00001 -0.00012 -0.00020 -0.00009 -0.00020 -0.00009 0.00002 -0.00009 3.73335 2.79870 2.80196 2.58552 2.60319 2.57960 2.57925 2.78116 1.93049 2.63384 2.53678 2.63835 2.53594 2.91738 2.08261 2.09013 2.91564 2.08176 2.09058 2.08871 2.08480 2.08931 2.08939 2.08469 2.08902 2.90507 2.09233 2.09154 2.08916 2.08934 2.08516 2.06815 2.10571 2.10932 2.00989 2.16295 2.02100 2.09923 1.98742 1.97123 1.96427 1.88762 1.87511 1.91370 1.92974 1.89137 1.96542 1.88781 1.87276 1.91204 1.93180 1.89193 2.06995 2.04902 2.16422 1.94522 1.92066 1.92460 1.89398 1.88584 1.89226 1.94842 1.92061 1.92204 1.89667 1.88578 1.88893 2.07996 2.18503 2.01819 1.92519 1.90874 1.90691 1.93123 1.93237 1.85807 2.01763 2.01706 2.24849 1.94237 1.94295 1.92070 1.89309 1.88165 1.88091 1.56900 -2.59746 -0.55927 -1.56898 0.54775 2.58594 1.56797 -2.59971 -0.56200 -1.57724 0.53826 2.57598 0.02441 -3.11732 -3.11349 0.02797 -3.13486 0.00688 3.13462 -0.01173 -0.00520 3.14070 3.13725 -0.00003 3.11844 -1.03696 0.99044 -0.02405 2.10373 -2.15205 -3.13804 0.00341 3.13322 -0.01119 0.00552 -3.14068 -3.13734 0.00706 -1.00858 1.09347 -3.10303 -3.11036 -1.00830 1.07838 1.08843 -3.09270 -1.00601 -0.99841 1.10909 -3.09317 -3.10004 -0.99253 1.08839 1.09782 -3.07786 -0.99693 -1.05827 1.05591 3.14013 3.11048 -1.05852 1.02571 1.05461 -3.11439 -1.03017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000037 0.003347 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.078076e-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 R30 R31 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 15 15 15 14 7 8 9 9 12 12 13 28 9 14 12 14 10 16 17 11 18 19 20 21 22 23 24 25 15 26 27 29 30 31 1.9758 1.481 1.4827 1.3682 1.3774 1.3648 1.365 1.4717 1.0215 1.3938 1.3424 1.3963 1.342 1.5437 1.1021 1.106 1.5428 1.1016 1.1063 1.1053 1.1032 1.1056 1.1057 1.1032 1.1054 1.5373 1.1072 1.1068 1.1055 1.1056 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 7 7 8 9 12 12 13 9 12 2 2 2 10 10 16 2 2 2 11 11 18 2 2 3 7 7 7 20 20 21 8 8 8 23 23 24 3 3 4 4 4 4 15 15 26 1 1 5 13 13 13 29 29 30 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 9 9 12 13 28 28 14 14 10 16 17 16 17 17 11 18 19 18 19 19 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 4 6 6 15 26 27 26 27 27 5 6 6 29 30 31 30 31 31 118.4769 120.6604 120.8623 115.1824 123.9186 115.8062 120.2752 113.863 112.9343 112.5384 108.1637 107.4392 109.6507 110.5637 108.3575 112.6033 108.1708 107.303 109.5603 110.6829 108.3905 118.6109 117.3985 123.9905 111.4513 110.0436 110.2854 108.5156 108.0474 108.4131 111.6304 110.0507 110.1365 108.6683 108.043 108.2205 119.1863 125.1841 115.6293 110.3046 109.359 109.2601 110.6519 110.7102 106.4682 115.5946 115.5642 128.8408 111.2915 111.3271 110.0619 108.4581 107.8025 107.7638 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 9 9 13 13 28 28 12 12 12 28 28 28 14 14 9 9 14 14 12 12 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 14 14 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 10 16 17 10 16 17 11 18 19 11 18 19 3 5 3 5 2 5 4 6 3 6 3 6 15 26 27 15 26 27 2 3 1 6 3 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 89.8836 -148.8284 -32.0531 -89.8959 31.3921 148.1674 89.8049 -148.9745 -32.2284 -90.4161 30.8045 147.5506 1.4691 -178.6278 -178.3051 1.598 -179.6875 0.4163 179.5579 -0.6501 -0.2504 179.9381 179.7863 -0.0252 178.7395 -59.35 56.8211 -1.2988 120.6118 -123.2171 -179.7292 0.1682 179.5918 -0.6548 0.2606 -179.9408 -179.7903 0.4563 -57.8005 62.6337 -177.8076 -178.2362 -57.8019 61.7567 62.3482 -177.2175 -57.6589 -57.2054 63.5438 -177.2244 -177.6303 -56.8811 62.3507 62.8966 -176.3542 -57.1224 -60.6275 60.4999 179.9234 178.2293 -60.6434 58.7802 60.4299 -178.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 258.03379999999987 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121830 0.000000 4.585424 2.345053 0.000000 5.121886 4.689760 2.345140 0.000000 2.779655 2.344770 2.399532 4.092911 0.000000 2.779646 4.092809 2.399522 2.344838 2.399568 0.000000 6.460767 1.457269 2.764986 4.934333 3.693317 5.001152 0.000000 5.280437 1.457432 3.693547 6.005483 2.764367 5.000811 2.499699 0.000000 4.020380 1.394866 1.350452 3.550780 1.350423 2.697944 2.482012 2.481990 0.000000 7.023719 2.438368 3.227860 5.112351 4.372437 5.426642 1.516530 3.377238 3.192690 0.000000 5.415192 2.438559 4.368447 6.563093 3.233373 5.426917 3.365609 1.516658 3.192649 4.589292 0.000000 4.008201 3.538152 1.342891 1.411725 2.681187 1.342749 4.107157 4.740908 2.258973 4.464391 5.294939 0.000000 6.450851 4.970534 2.790441 1.429445 5.014323 3.680690 4.785720 6.401682 4.139911 4.812454 7.020315 2.495126 0.000000 1.904365 3.537790 2.681059 3.538009 1.342711 1.342892 4.740756 4.106361 2.258778 5.297663 4.468180 2.244315 4.739167 0.000000 7.503439 6.486916 4.282713 2.415925 6.406705 4.743554 6.247776 7.917254 5.625193 6.174581 8.510451 3.767727 1.516576 5.952449 0.000000 6.656991 2.118018 2.539888 4.432983 3.994969 4.870234 1.096795 3.330303 2.697454 2.160599 3.886832 3.819902 4.114221 4.846035 5.526323 0.000000 7.204273 2.106156 3.803112 5.976632 4.433444 5.971783 1.097082 2.570110 3.363645 2.140843 3.208980 5.137392 5.776965 5.589888 7.210461 1.747376 0.000000 4.721979 2.118344 3.997528 6.185974 2.535850 4.869650 3.336091 1.096715 2.697746 3.910002 2.160661 4.847745 6.756185 3.816685 8.248933 4.192788 3.556808 0.000000 6.314227 2.105780 4.434387 6.773514 3.800874 5.970990 2.573606 1.096944 3.363222 3.223634 2.141159 5.590427 7.003775 5.135285 8.512794 3.556345 2.288786 1.747106 0.000000 7.121716 2.693779 3.915699 5.882313 4.539058 5.881660 2.166353 3.201192 3.579372 1.095410 4.581107 5.097947 5.729894 5.560232 7.093764 3.076280 2.508391 3.544837 2.828462 0.000000 6.611382 2.740276 2.722298 4.303325 4.156234 4.786114 2.177487 3.882058 2.999137 1.094391 5.125083 3.782217 4.026924 4.850650 5.346590 2.532792 3.069024 4.229520 3.961782 1.768050 0.000000 8.068005 3.387735 4.019362 5.675974 5.408927 6.314101 2.154740 4.282006 4.170143 1.094612 5.378398 5.235526 5.111525 6.297800 6.346458 2.492370 2.454053 4.908993 3.974947 1.771671 1.768456 0.000000 6.220156 2.694650 4.534646 6.695568 3.923662 5.883711 3.183491 2.166489 3.580428 4.570466 1.095344 5.557906 6.970878 5.104453 8.433772 3.514712 2.807985 3.076287 2.508101 4.725659 5.216809 5.184586 0.000000 4.587502 2.739500 4.149318 6.139619 2.730727 4.785808 3.867841 2.177516 2.998071 5.122437 1.094436 4.845448 6.767343 3.787997 8.212597 4.201370 3.945933 2.533559 3.069226 5.225547 5.469705 5.977160 1.767895 0.000000 5.907304 3.388000 5.405431 7.599325 4.022781 6.313311 4.273352 2.154893 4.169713 5.384222 1.094635 6.294898 8.094459 5.237517 9.588297 4.888170 3.962100 2.491802 2.455236 5.202738 5.986086 6.150547 1.771600 1.768706 0.000000 6.732900 4.736888 2.787833 2.082541 5.064912 4.048656 4.407523 6.166516 4.075792 4.688301 6.620315 2.811263 1.096132 4.962637 2.141042 3.553104 5.291182 6.679675 6.742306 5.696427 4.114877 4.900543 6.417229 6.396113 7.712975 0.000000 6.725140 4.710792 2.766342 2.083178 5.047520 4.042641 4.378475 6.145184 4.053991 4.092717 6.968216 2.801026 1.096291 4.951465 2.139731 3.851313 5.385593 6.478075 6.620015 4.974887 3.216327 4.330251 6.949984 6.863316 8.014270 1.772709 0.000000 5.111170 5.562953 3.244300 1.013655 4.634428 2.483805 5.913844 6.810141 4.328766 6.081852 7.312110 2.072759 2.132884 3.813245 2.529948 5.428008 6.955944 6.898104 7.633775 6.805518 5.234449 6.662778 7.500914 6.786252 8.320608 2.849116 2.858861 0.000000 7.532610 6.950543 4.710192 2.691681 6.676864 4.854771 6.809609 8.349939 6.009518 6.566366 9.056183 4.042084 2.166735 6.106122 1.095380 6.215264 7.826462 8.556737 8.952281 7.388300 5.625738 6.791707 9.089075 8.744833 10.108692 3.062372 2.496962 2.554928 0.000000 7.541268 6.969530 4.724023 2.692059 6.691608 4.861278 6.829279 8.367067 6.025630 6.953364 8.793269 4.050469 2.166617 6.116809 1.095292 6.036158 7.762881 8.711644 9.044277 7.892292 6.183401 7.168707 8.690560 8.385374 9.873507 2.498176 3.061364 2.544839 1.769713 0.000000 8.486549 6.937549 4.903024 3.364886 7.171462 5.709367 6.473222 8.392437 6.250675 6.310049 9.009688 4.622861 2.157983 6.854882 1.094452 5.693936 7.360643 8.813632 8.882099 7.276253 5.548144 6.291814 8.831909 8.810990 10.093905 2.472119 2.470261 3.606761 1.773673 1.773572 0.000000 0.4325250 0.3214857 0.1939469 -10.01262 -10.00927 -10.00781 -9.93144 -9.93028 -9.92865 -9.89519 -9.88213 -9.87844 -0.97205 -0.89522 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-0.00505 0.00929 0.00260 -0.00630 -0.01009 -0.00991 0.01674 -0.00829 0.01921 0.01535 -0.04413 0.00245 -0.00510 -0.19482 0.00337 -0.00867 0.00595 0.00535 -0.00249 0.01616 0.01733 -0.00673 -0.00244 0.01278 0.00005 -0.00004 0.01872 -0.00176 0.00108 -0.00093 0.00127 0.00875 -0.13549 0.31505 -0.03527 0.09186 0.82101 -0.35490 0.01078 -0.19110 -0.04069 0.13573 -0.12531 -0.16966 -0.51981 0.03627 0.62975 0.17064 -0.77023 -0.33412 -0.47446 0.64973 0.30076 -0.16901 0.13156 -0.94154 0.72543 0.55463 -0.82497 -0.21641 -0.29332 0.05850 0.01019 -0.15584 0.00966 -0.04773 -0.51790 0.03732 -0.26800 0.40928 -0.12970 0.23432 -0.16167 0.07948 0.30801 0.08576 0.28342 0.64935 -0.13303 0.00088 -0.09093 -0.10082 -0.07725 -0.14051 -0.04010 -0.10858 0.21796 0.00116 0.21160 0.13173 -0.02126 0.05443 -0.53656 -0.00965 -0.24800 0.03608 -0.19549 -0.09436 -0.28151 -0.60156 0.07228 -0.80007 0.17787 0.48580 -0.06772 0.02979 -0.01469 -0.38146 0.56590 -0.30304 -0.01393 -0.83332 0.30218 0.08673 -0.57249 -0.66464 0.10148 0.19826 0.18108 -0.31095 0.47647 -0.01901 0.69950 -0.04367 2.12115 -0.83874 0.09601 0.41153 -0.12668 -0.59170 0.10303 -0.36762 0.21098 -0.28065 -0.26143 -0.15367 0.12611 -0.18872 0.21371 0.01699 -0.21284 -0.03023 -0.00407 -0.00828 -0.01141 -0.03461 0.05126 0.05319 -0.11375 0.00179 0.00099 0.00675 0.00218 0.01447 -0.01988 0.00560 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21541 0.78508 1.37090 0.96933 1.33525 0.50796 0.18518 0.53709 0.03009 0.01761 0.01654 1.15913 0.83111 0.81798 0.69460 0.95696 0.95723 1.18046 0.04251 0.04731 0.41158 1.15956 0.83042 0.87480 0.71481 0.93072 1.12463 0.94272 -0.09125 0.25944 0.32555 1.15911 0.83121 0.82276 0.70012 0.95444 0.97760 1.19248 0.14560 0.08825 0.46881 1.15960 0.83039 0.87759 0.71726 1.13032 0.92420 0.92941 0.22653 -0.11827 0.30799 1.15961 0.83042 0.87978 0.71087 1.03607 1.01597 0.92983 0.06088 0.06208 0.29798 1.17427 0.81426 0.73729 0.60708 0.96395 0.77074 0.92435 0.17349 0.07310 0.13211 1.17426 0.81426 0.73700 0.60989 0.77112 0.96096 0.92759 0.07431 0.17303 0.13333 1.17433 0.81431 0.78212 0.21478 0.88691 0.88169 0.80379 0.06378 0.06617 0.19194 1.17421 0.81434 0.72815 0.66591 0.93211 0.91990 0.87745 0.22870 0.20716 0.13172 1.17421 0.81433 0.72812 0.66733 0.92443 0.93083 0.87470 0.21674 0.21831 0.12824 1.17436 0.81428 0.78410 0.21352 0.87650 0.89298 0.79320 0.03638 0.19110 0.18675 1.17423 0.81434 0.73596 0.57753 0.90012 0.80389 0.96683 0.05289 0.06819 0.21866 1.17438 0.81426 0.76567 0.56523 0.89484 0.85423 0.79477 0.26917 -0.02890 0.23140 1.17419 0.81432 0.72383 0.68831 0.86981 0.93384 0.93124 0.11955 0.25457 0.21754 0.51472 0.23908 0.51915 0.26386 0.51412 0.22969 0.51934 0.26629 0.51420 0.27018 0.51217 0.23277 0.51452 0.27193 0.51460 0.27496 0.51193 0.22514 0.51427 0.26978 0.51788 0.25497 0.51767 0.25543 0.49426 0.17582 0.51377 0.26179 0.51392 0.26236 0.51289 0.25580 0.7319 -4.6515 0.4778 4.7329 -84.0529 -104.7413 -100.5510 2.0250 0.7428 0.3992 12.3955 -8.2929 -4.1026 2.0250 0.7428 0.3992 44.6755 -113.1478 8.3219 -0.9914 -47.1039 4.7803 5.7638 -27.9622 6.4356 -0.4294 -2961.6113 -2682.2610 -320.7426 95.9780 20.4223 45.9695 16.8596 4.0419 27.5246 -978.9564 -595.5996 -515.2217 10.3400 2.4994 25.0328 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 0 0 0 258.03379999999987 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185034 0.000000 4.684080 2.360973 0.000000 5.161386 4.712668 2.354354 0.000000 2.828000 2.360042 2.446736 4.102769 0.000000 2.827195 4.125487 2.451188 2.336998 2.421264 0.000000 6.551975 1.480998 2.783970 4.983255 3.735052 5.059198 0.000000 5.320733 1.482734 3.732857 6.039862 2.770660 5.034053 2.546745 0.000000 4.118163 1.368215 1.377413 3.576475 1.393795 2.757486 2.476289 2.480295 0.000000 7.261493 2.515751 3.432008 5.384826 4.542814 5.680529 1.543704 3.383880 3.329751 0.000000 5.663169 2.517358 4.545542 6.755774 3.424760 5.656578 3.383683 1.542780 3.338729 4.560920 0.000000 4.112718 3.572780 1.364821 1.365013 2.738523 1.396251 4.148046 4.794798 2.315130 4.707316 5.519309 0.000000 6.553599 5.068305 2.851971 1.471722 5.099796 3.733147 4.897649 6.519383 4.227707 5.133146 7.262456 2.504244 0.000000 1.975819 3.542901 2.708277 3.518834 1.342414 1.341955 4.769305 4.111851 2.293167 5.488980 4.680270 2.282680 4.785875 0.000000 7.578997 6.604688 4.358333 2.469682 6.489518 4.779299 6.394521 8.051659 5.724590 6.533889 8.774261 3.779242 1.537266 5.988353 0.000000 6.656917 2.103692 2.406669 4.334720 3.952613 4.797576 1.102073 3.396960 2.596053 2.177570 4.011019 3.707133 4.079148 4.765727 5.539094 0.000000 7.224498 2.097251 3.770815 5.968769 4.413155 5.961093 1.106028 2.613133 3.303011 2.192202 3.073252 5.118474 5.845594 5.552305 7.319916 1.790433 0.000000 4.595551 2.104945 3.942185 6.098098 2.383698 4.751154 3.396860 1.101609 2.598973 4.011560 2.175252 4.781309 6.776065 3.665139 8.274624 4.195942 3.652601 0.000000 6.295921 2.097166 4.411153 6.747748 3.755149 5.938791 2.612262 1.106282 3.302572 3.071564 2.193094 5.576516 7.067752 5.079014 8.597718 3.652092 2.470090 1.790635 0.000000 7.404431 2.785305 4.156985 6.202000 4.747815 6.188929 2.202888 3.179702 3.751325 1.105304 4.473300 5.394368 6.093764 5.802722 7.501049 3.105727 2.569182 3.697946 2.575610 0.000000 6.885193 2.799893 2.984851 4.657982 4.350073 5.101601 2.183455 3.865253 3.164974 1.103212 5.158494 4.094443 4.420968 5.083685 5.769141 2.502039 3.102892 4.267697 3.742833 1.792550 0.000000 8.300861 3.464828 4.199089 5.947369 5.568712 6.556065 2.188342 4.310983 4.289229 1.105613 5.327865 5.458048 5.432969 6.476861 6.724144 2.532405 2.521984 5.038428 3.895221 1.789207 1.791646 0.000000 6.526735 2.785259 4.752433 6.952229 4.150761 6.175869 3.179712 2.204598 3.755751 4.476039 1.105668 5.833486 7.265214 5.366200 8.760113 3.694586 2.579532 3.105546 2.576616 4.517621 5.215499 5.050092 0.000000 4.912730 2.808603 4.360432 6.369699 2.983371 5.078008 3.874884 2.182704 3.183354 5.165933 1.103172 5.119861 7.031064 4.075808 8.494237 4.279381 3.754872 2.493839 3.103230 5.218608 5.602980 5.981746 1.794532 0.000000 6.138992 3.464845 5.569854 7.779690 4.191374 6.525198 4.306404 2.185504 4.298971 5.322371 1.105450 6.506447 8.330489 5.433822 9.846097 5.034599 3.890475 2.531557 2.517355 5.040823 5.968905 6.074667 1.789319 1.789308 0.000000 6.839570 4.828249 2.837675 2.114722 5.146266 4.101378 4.504617 6.287027 4.151895 4.968081 6.853207 2.816033 1.107163 5.007570 2.188505 3.537087 5.322744 6.698833 6.837623 6.000062 4.468286 5.172142 6.710402 6.630544 7.949646 0.000000 6.826389 4.791649 2.800398 2.113178 5.122957 4.091228 4.474034 6.243475 4.120077 4.402705 7.168810 2.798497 1.106782 4.990395 2.188958 3.779328 5.472831 6.510118 6.645121 5.340190 3.587587 4.653963 7.181468 7.093276 8.204267 1.773564 0.000000 5.104750 5.574165 3.253326 1.021536 4.617175 2.437381 5.961151 6.824737 4.344835 6.359438 7.499131 2.029987 2.173801 3.764271 2.581675 5.335249 6.941868 6.774815 7.587592 7.133676 5.593451 6.946466 7.761860 7.014755 8.493093 2.889297 2.900159 0.000000 7.595970 7.056851 4.781294 2.751557 6.750299 4.885974 6.949225 8.465254 6.102827 6.927820 9.309906 4.055841 2.195367 6.135881 1.105540 6.204908 7.945100 8.568174 8.995995 7.813424 6.041396 7.179570 9.399876 9.032436 10.348536 3.113335 2.551414 2.618150 0.000000 7.605401 7.081867 4.802940 2.751131 6.766819 4.892316 6.969774 8.497440 6.123877 7.305239 9.065885 4.066628 2.195879 6.148015 1.105625 6.059516 7.842019 8.713327 9.140717 8.284338 6.609438 7.531093 9.040871 8.668782 10.145031 2.552665 3.113949 2.603215 1.794052 0.000000 8.582360 7.084591 4.992076 3.424676 7.277840 5.761259 6.649476 8.561246 6.368248 6.683596 9.287332 4.645660 2.178177 6.909071 1.103415 5.747635 7.512629 8.886380 9.010008 7.695816 5.970220 6.692287 9.165894 9.096372 10.369747 2.520571 2.522783 3.665903 1.784842 1.784471 0.000000 0.4084235 0.3137272 0.1859758 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7381 NPrTT= 36663 LenC2= 6851 LenP2D= 22442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.74D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -638.538179929825 -638.658791005068 -0.120611075243 -638.844139174851 -0.185348169782 -638.849980763407 -0.005841588556 -638.866071834581 -0.016091071174 -638.867715677573 -0.001643842992 -638.867819255758 -0.000103578186 -638.867837175786 -0.000017920028 -638.867839286555 -0.000002110769 -638.867839471184 -0.000000184628 -638.867839477297 -0.000000006113 -638.867839477770 -0.000000000473 -638.867839477817 -0.000000000047 -638.867839477825 -0.000000000008 -638.867839478 14 6.277554147548e+02 -3.476570950438e+03 1.212526525156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969801. IVT= 121275 IEndB= 121275 NGot= 939524096 MDV= 797668956 LenX= 797668956 LenY= 797635026 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.87967932e-01 -1.83004437e+00 1.87969094e-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 29 30 31 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004636418 0.018603787 -0.001888508 0.014909907 0.015951219 -0.000560456 0.004555984 -0.015614028 0.001705631 -0.040049050 0.027792861 -0.004738299 -0.010126281 0.028125189 -0.003300524 -0.002975799 0.033807205 -0.003111604 0.006052172 -0.005697267 0.002065584 -0.006608415 0.006514414 -0.002075033 -0.031491549 -0.043797760 0.002100762 0.004026778 -0.009020040 -0.008194970 -0.008393004 0.004550864 0.008397760 0.059810412 -0.032525658 0.006533855 0.005875618 -0.015163462 0.001493598 0.001449074 -0.009962921 0.000535410 0.006885163 0.000316117 0.000277391 0.005855987 0.003385532 0.001587830 -0.007568298 0.002327353 0.002449369 0.003512469 0.005561408 -0.001620894 0.001804967 -0.007802908 -0.002489733 -0.005376349 0.000253231 -0.004089774 0.004670617 0.003597353 0.000447213 0.001518022 -0.008065115 -0.000689306 0.000219050 -0.005523692 0.004445864 0.003483921 0.004694088 -0.001031479 -0.007712231 0.001930032 0.000970279 -0.005707556 -0.004475373 0.004378017 -0.005545861 -0.004924171 -0.003710721 0.002622474 0.005941570 -0.000393596 0.003517252 0.001529783 -0.006072813 0.003158899 0.002685425 0.005992667 0.002262045 -0.004995037 0.000586481 0.059810412 0.012669568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.882410780999 -638.882437987735 -0.000027206736 -638.882437900870 0.000000086865 -638.882438060688 -0.000000159818 -638.882438065025 -0.000000004337 -638.882438069377 -0.000000004353 -638.882438069447 -0.000000000070 -638.882438069456 -0.000000000008 -638.882438069 8 6.270039071254e+02 -3.445005367418e+03 1.197200893762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969801. IVT= 121275 IEndB= 121275 NGot= 939524096 MDV= 797668956 LenX= 797668956 LenY= 797635026 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= 16836 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 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 -14.038652 -14.032004 -14.001606 -14.000743 -13.998960 -10.013002 -10.011662 -10.009003 -9.943794 -9.938308 -9.934781 -9.905133 -9.893025 -9.888297 -0.955105 -0.895749 -0.869567 -0.818432 -0.805009 -0.728473 -0.703649 -0.698524 -0.682222 -0.611049 -0.604598 -0.586263 -0.563604 -0.543186 -0.507382 -0.487655 -0.454732 -0.438086 -0.431190 -0.422671 -0.408648 -0.398401 -0.389935 -0.376191 -0.373523 -0.351272 -0.349769 -0.342342 -0.341639 -0.335590 -0.328228 -0.314805 -0.311032 -0.307770 -0.304491 -0.302707 -0.241936 -0.234412 -0.215304 -0.213169 -0.210274 -0.199650 -0.056003 -0.042296 -0.037250 0.056139 0.058984 0.060794 0.073563 0.078672 0.081089 0.085339 0.091729 0.093592 0.100067 0.108581 0.111175 0.120001 0.141608 0.143381 0.152488 0.154184 0.156695 0.166326 0.168068 0.177019 0.184715 0.186964 0.192895 0.195884 0.201870 0.204913 0.210937 0.217005 0.230245 0.240557 0.254243 0.261912 0.264899 0.266956 0.275661 0.281558 0.283047 0.286946 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0.51258 0.25679 0.51237 0.25550 0.48889 0.17369 0.50919 0.26562 0.50928 0.26651 0.50892 0.26058 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 29 30 31 Br N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.008675 -0.113425 -0.115080 -0.332556 -0.021544 -0.025285 -0.352595 -0.354390 0.143281 -0.662670 -0.661195 0.063877 -0.307266 -0.304522 -0.714277 0.251796 0.211359 0.265833 0.207234 0.212483 0.244736 0.215389 0.206187 0.253238 0.217999 0.230624 0.232130 0.337421 0.225188 0.224209 0.230496 0.00000 4.29620322e-01 -2.23773817e+00 2.10365812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0920 -5.6878 0.5347 5.8163 -80.7122 -107.8039 -100.9099 1.6875 0.8527 0.7146 15.7631 -11.3286 -4.4346 1.6875 0.8527 0.7146 48.2251 -134.6755 6.5214 -0.8173 -50.7844 5.7562 3.6138 -31.3074 5.6875 -0.8440 -3047.9791 -2842.5978 -316.9549 45.0561 16.2735 16.6218 19.8462 -1.5436 25.4052 -1025.0485 -617.9934 -534.8709 8.5236 1.9193 15.6050 0 -638.8824381 8.531E-9 7.471E-5 11.7194948,-8.4225139,-3.296981,1.2546435,0.63399,0.531308 C01 [X(C9H16Br1N5)] 0.4296203 -2.2377382 0.2103658 @ 0.000012643 -0.000043016 -0.000034491 -0.000014399 -0.000001240 0.000043359 -0.000008633 -0.000353986 0.000036759 -0.000167126 -0.000033767 -0.000066990 0.000027689 0.000015287 0.000005234 -0.000005356 -0.000064818 -0.000099010 0.000040073 -0.000043279 0.000072119 -0.000017416 0.000022183 -0.000065948 -0.000137023 0.000075561 -0.000223458 0.000007191 -0.000026731 -0.000089887 -0.000038565 0.000006241 0.000102156 0.000248463 0.000315524 0.000130513 0.000067012 -0.000008530 -0.000009994 -0.000036417 0.000062489 0.000152297 0.000063287 0.000032860 -0.000020667 0.000014124 0.000023921 -0.000025156 -0.000017834 0.000006868 -0.000006739 0.000021044 0.000016366 0.000013775 0.000012043 -0.000020423 0.000013480 0.000008446 0.000001713 0.000003327 0.000009722 0.000007938 0.000002362 -0.000005392 0.000001976 0.000029735 -0.000000832 0.000007924 -0.000009559 0.000012693 -0.000001513 -0.000021114 -0.000004660 -0.000005778 -0.000031140 -0.000009898 -0.000013436 0.000027499 -0.000037384 -0.000005612 0.000016152 0.000010756 0.000033120 0.000026986 -0.000015397 -0.000001356 0.000004104 -0.000015316 0.000001011 0.000013264 -0.000023538 -0.000007495 0.000011029 258.03379999999987 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035106 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.03379999999987 0 1 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12125.inp" -scrdir="/scratch/" chk=000035106-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035106 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 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000349 0.000083 0.091280 0.026128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.691496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.9181379387 183 419 183 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 0 0 258.03379999999987 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185034 0.000000 4.684080 2.360973 0.000000 5.161386 4.712669 2.354354 0.000000 2.827999 2.360042 2.446736 4.102769 0.000000 2.827195 4.125487 2.451188 2.336998 2.421263 0.000000 6.551975 1.480998 2.783970 4.983255 3.735053 5.059197 0.000000 5.320733 1.482734 3.732857 6.039862 2.770661 5.034052 2.546745 0.000000 4.118163 1.368215 1.377413 3.576475 1.393796 2.757486 2.476289 2.480295 0.000000 7.261492 2.515750 3.432008 5.384826 4.542814 5.680528 1.543703 3.383881 3.329751 0.000000 5.663169 2.517358 4.545542 6.755774 3.424760 5.656578 3.383683 1.542780 3.338729 4.560920 0.000000 4.112718 3.572780 1.364821 1.365013 2.738523 1.396250 4.148046 4.794797 2.315129 4.707315 5.519309 0.000000 6.553599 5.068306 2.851972 1.471723 5.099797 3.733148 4.897650 6.519383 4.227708 5.133146 7.262456 2.504245 0.000000 1.975819 3.542901 2.708278 3.518834 1.342414 1.341954 4.769305 4.111851 2.293167 5.488980 4.680270 2.282680 4.785875 0.000000 7.578997 6.604688 4.358333 2.469682 6.489518 4.779299 6.394521 8.051659 5.724590 6.533889 8.774261 3.779243 1.537266 5.988353 0.000000 6.656917 2.103692 2.406669 4.334720 3.952613 4.797576 1.102073 3.396960 2.596053 2.177570 4.011019 3.707133 4.079148 4.765728 5.539095 0.000000 7.224498 2.097252 3.770815 5.968769 4.413155 5.961092 1.106027 2.613133 3.303011 2.192202 3.073252 5.118474 5.845595 5.552306 7.319916 1.790433 0.000000 4.595551 2.104945 3.942185 6.098098 2.383699 4.751154 3.396859 1.101609 2.598972 4.011559 2.175251 4.781308 6.776065 3.665139 8.274624 4.195942 3.652600 0.000000 6.295921 2.097166 4.411152 6.747747 3.755149 5.938790 2.612262 1.106282 3.302572 3.071563 2.193094 5.576515 7.067753 5.079014 8.597717 3.652091 2.470090 1.790635 0.000000 7.404431 2.785304 4.156984 6.202000 4.747815 6.188928 2.202887 3.179702 3.751325 1.105304 4.473300 5.394367 6.093764 5.802722 7.501049 3.105727 2.569182 3.697945 2.575610 0.000000 6.885194 2.799894 2.984851 4.657983 4.350074 5.101601 2.183455 3.865254 3.164974 1.103212 5.158494 4.094443 4.420968 5.083685 5.769141 2.502039 3.102892 4.267697 3.742833 1.792550 0.000000 8.300862 3.464829 4.199089 5.947369 5.568713 6.556064 2.188343 4.310984 4.289229 1.105613 5.327866 5.458048 5.432969 6.476862 6.724144 2.532406 2.521985 5.038428 3.895221 1.789207 1.791646 0.000000 6.526735 2.785259 4.752433 6.952230 4.150761 6.175868 3.179712 2.204598 3.755751 4.476039 1.105668 5.833486 7.265215 5.366201 8.760113 3.694586 2.579532 3.105546 2.576616 4.517621 5.215499 5.050093 0.000000 4.912730 2.808603 4.360432 6.369699 2.983372 5.078008 3.874884 2.182703 3.183355 5.165933 1.103172 5.119861 7.031064 4.075808 8.494237 4.279381 3.754872 2.493838 3.103230 5.218608 5.602981 5.981747 1.794531 0.000000 6.138992 3.464846 5.569855 7.779690 4.191374 6.525198 4.306405 2.185504 4.298972 5.322372 1.105450 6.506447 8.330489 5.433822 9.846097 5.034599 3.890476 2.531557 2.517356 5.040824 5.968906 6.074668 1.789319 1.789308 0.000000 6.839570 4.828250 2.837675 2.114722 5.146266 4.101378 4.504618 6.287027 4.151895 4.968081 6.853207 2.816033 1.107163 5.007570 2.188505 3.537087 5.322744 6.698833 6.837622 6.000062 4.468286 5.172142 6.710402 6.630544 7.949646 0.000000 6.826389 4.791650 2.800398 2.113179 5.122957 4.091228 4.474034 6.243475 4.120077 4.402705 7.168810 2.798497 1.106783 4.990396 2.188958 3.779328 5.472831 6.510118 6.645120 5.340190 3.587587 4.653962 7.181469 7.093277 8.204268 1.773565 0.000000 5.104750 5.574165 3.253326 1.021536 4.617175 2.437381 5.961152 6.824737 4.344835 6.359438 7.499131 2.029987 2.173801 3.764271 2.581675 5.335250 6.941868 6.774815 7.587592 7.133676 5.593451 6.946466 7.761860 7.014756 8.493093 2.889297 2.900159 0.000000 7.595970 7.056851 4.781294 2.751557 6.750299 4.885973 6.949225 8.465254 6.102827 6.927819 9.309906 4.055841 2.195366 6.135881 1.105541 6.204908 7.945100 8.568174 8.995995 7.813423 6.041395 7.179569 9.399877 9.032436 10.348536 3.113335 2.551414 2.618150 0.000000 7.605400 7.081867 4.802939 2.751131 6.766819 4.892316 6.969774 8.497440 6.123877 7.305239 9.065884 4.066628 2.195879 6.148015 1.105625 6.059516 7.842018 8.713326 9.140716 8.284337 6.609437 7.531093 9.040871 8.668782 10.145031 2.552665 3.113949 2.603214 1.794052 0.000000 8.582360 7.084591 4.992075 3.424676 7.277839 5.761259 6.649476 8.561246 6.368248 6.683595 9.287331 4.645660 2.178176 6.909071 1.103414 5.747636 7.512629 8.886380 9.010008 7.695816 5.970220 6.692287 9.165894 9.096372 10.369747 2.520571 2.522784 3.665902 1.784843 1.784470 0.000000 C9H16BrN5 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 0 0 0 258.03379999999987 AuxInfo=1/0/N:15,10,11,13,7,8,14,12,9,1,4,6,5,3,2/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:31BrNN2NN2N2CCC3CCC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2s3s5;s7;s8;s3s4s6;s4;s1s5s6;s13;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4084235 0.3137272 0.1859758 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= 7381 NPrTT= 36663 LenC2= 6851 LenP2D= 22442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.74D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -638.578683882967 -638.688696880565 -0.110012997598 -638.854459276598 -0.165762396033 -638.866279016940 -0.011819740342 -638.880515854798 -0.014236837858 -638.882414339472 -0.001898484674 -638.882480584156 -0.000066244684 -638.882489834190 -0.000009250035 -638.882490848064 -0.000001013874 -638.882491208041 -0.000000359977 -638.882491216112 -0.000000008071 -638.882491224340 -0.000000008228 -638.882491224469 -0.000000000129 -638.882491224474 -0.000000000005 -638.882491224 14 6.270036694769e+02 -3.445004803611e+03 1.197200504971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970105. IVT= 121579 IEndB= 121579 NGot= 939524096 MDV= 797668652 LenX= 797668652 LenY= 797634722 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144857819. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 7.41D-15 1.04D-09 XBig12= 3.57D+02 9.91D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.41D-15 1.04D-09 XBig12= 1.79D+02 2.67D+00. 93 vectors produced by pass 2 Test12= 7.41D-15 1.04D-09 XBig12= 7.17D-01 2.24D-01. 93 vectors produced by pass 3 Test12= 7.41D-15 1.04D-09 XBig12= 1.09D-03 4.60D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.04D-09 XBig12= 1.52D-07 5.89D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.04D-09 XBig12= 1.24D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.04D-09 XBig12= 1.18D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.311 -0.792 191.668 -1.144 -0.559 89.165 333.950 -5.836 340.817 -9.428 -3.566 138.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.500S Mon May 8 12:45:30 2017 -14.03866 -14.03201 -14.00162 -14.00075 -13.99899 -10.01301 -10.01166 -10.00901 -9.94380 -9.93831 -9.93478 -9.90514 -9.89302 -9.88829 -0.95511 -0.89575 -0.86957 -0.81844 -0.80502 -0.72848 -0.70365 -0.69853 -0.68222 -0.61105 -0.60460 -0.58626 -0.56361 -0.54319 -0.50739 -0.48766 -0.45473 -0.43809 -0.43119 -0.42267 -0.40865 -0.39840 -0.38993 -0.37619 -0.37353 -0.35127 -0.34977 -0.34234 -0.34164 -0.33559 -0.32822 -0.31480 -0.31103 -0.30777 -0.30450 -0.30271 -0.24195 -0.23442 -0.21532 -0.21318 -0.21028 -0.19966 -0.05601 -0.04230 -0.03726 0.05619 0.05896 0.06091 0.07354 0.07873 0.08109 0.08533 0.09174 0.09359 0.10005 0.10858 0.11114 0.12000 0.14161 0.14340 0.15249 0.15419 0.15669 0.16633 0.16809 0.17702 0.18471 0.18696 0.19289 0.19589 0.20185 0.20491 0.21093 0.21695 0.23020 0.24055 0.25423 0.26191 0.26489 0.26695 0.27565 0.28156 0.28305 0.28694 0.29551 0.30770 0.31174 0.32202 0.33097 0.33515 0.35238 0.36010 0.37068 0.38485 0.39087 0.39698 0.41079 0.42623 0.42767 0.43987 0.44795 0.45427 0.47543 0.48602 0.48782 0.50123 0.50830 0.51817 0.55897 0.57347 0.59297 0.59955 0.62435 0.64390 0.69437 0.71204 0.71850 0.72645 0.74462 0.74858 0.78088 0.81422 0.82776 0.84669 0.87103 0.87900 0.89002 0.90491 0.93183 0.96181 0.97547 0.98556 1.02957 1.05514 1.05959 1.07511 1.07960 1.08772 1.08826 1.09974 1.10812 1.11443 1.12996 1.14961 1.16678 1.20770 1.26033 1.28852 1.35400 1.40289 1.42697 1.45586 1.52460 1.53824 7.70288 22.39973 22.44302 22.44979 22.51526 22.52606 22.53116 22.61303 22.61922 22.64348 31.47532 31.49560 31.51965 31.56375 31.57482 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 29 30 31 Br N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.008689 -0.113614 -0.115037 -0.332557 -0.021552 -0.025203 -0.352633 -0.354527 0.143575 -0.662643 -0.661103 0.063812 -0.307348 -0.304562 -0.714315 0.251795 0.211367 0.265865 0.207270 0.212489 0.244728 0.215380 0.206168 0.253205 0.217987 0.230648 0.232148 0.337415 0.225205 0.224221 0.230507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br N N N N N C C C C C C C C C -0.008689 -0.113614 -0.115037 0.004857 -0.021552 -0.025203 0.110529 0.118608 0.143575 0.009953 0.016257 0.063812 0.155447 -0.304562 -0.034382 0.00000 -2.20516727e+00 5.98507496e-01 1.19325231e-01 2.02311369e+02 -7.91550267e-01 1.91668204e+02 -1.14433084e+00 -5.59056775e-01 8.91652073e+01 -1.3313 0.0003 0.0006 0.0007 4.9435 9.6789 33.4986 45.6695 49.0706 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 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|A|A|A|A|A|A|A|A|A 33.2393 45.6391 49.0543 64.4340 78.1813 89.6435 99.2482 137.2875 168.0197 178.6239 203.6317 211.3242 219.4635 240.4725 265.9699 276.8410 306.3265 315.6750 374.2086 441.1393 498.2115 536.4972 537.6650 563.5940 632.2552 650.1534 700.4415 755.6108 776.8556 786.4542 787.5968 798.2394 864.5502 884.2708 937.1439 939.7007 992.2595 1041.7463 1075.5305 1079.8332 1086.0272 1099.5548 1143.1338 1145.3139 1172.4536 1188.2791 1230.2570 1242.7808 1259.9455 1309.2566 1310.1776 1328.8735 1350.6139 1361.7702 1375.3725 1382.8768 1385.5738 1400.3934 1422.8784 1456.6664 1458.2151 1467.3946 1469.2957 1478.3472 1480.9575 1481.6045 1483.3021 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