Gaussian 09 GINC-KIMIK2028 CBGUSER 000270680 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.0665999999998 0 1 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24041.inp" -scrdir="/scratch/" chk=000270680.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270680 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 16 18 14 18 27 18 28 29 6 8 19 20 7 10 9 11 9 12 13 14 21 15 22 16 23 17 24 15 25 17 26 1.9157 1.2187 1.4292 1.4213 1.0206 1.403 1.0099 1.0006 1.5115 1.5101 1.108 1.108 1.4302 1.3814 1.4657 1.3879 1.4331 1.3837 1.3869 1.4131 1.0954 1.4012 1.0888 1.406 1.0888 1.4077 1.0876 1.4101 1.0864 1.3915 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 18 18 18 28 6 6 6 8 8 19 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 3 3 10 11 11 14 1 1 12 13 13 16 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 27 27 28 29 29 8 19 20 19 20 20 7 10 10 9 11 11 9 12 12 8 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 12 17 17 16 26 26 3 4 4 124.9097 115.9073 119.183 118.0396 124.9422 117.0182 102.9915 111.7968 111.7969 112.058 112.058 106.2853 110.2121 128.3578 121.4301 108.3625 120.1888 131.4487 110.2055 128.873 120.9216 108.2284 131.2318 120.5399 117.7858 121.3246 120.8896 119.1195 120.8522 120.0283 117.3521 121.459 121.1889 118.7852 121.1252 120.0895 122.0628 116.6705 121.2667 120.2092 119.0095 120.7813 118.354 119.0031 122.6429 119.7583 119.4101 120.8316 124.7177 120.6491 114.6332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 27 27 14 14 27 27 28 28 29 29 8 8 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 10 10 1 1 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 10 15 10 15 2 4 2 4 2 3 2 3 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 21 14 21 8 13 8 13 15 22 15 22 7 13 7 13 16 23 16 23 17 24 17 24 3 15 3 15 14 25 14 25 1 17 1 17 16 26 16 26 11 25 11 25 13 26 13 26 0.0143 -179.9875 -179.997 0.0012 -0.0085 179.9924 -179.9968 0.0041 -0.0161 179.983 -179.9754 0.0238 -0.0004 179.9998 120.487 -59.5127 -120.4878 59.5124 0.0003 179.9999 -120.3079 59.6917 120.3086 -59.6918 0.0004 -179.9994 -179.9999 0.0003 179.9996 0.0004 -0.0001 -179.9993 -0.0002 -179.9999 179.9996 -0.0001 -0.0002 179.9995 -180.0 -0.0003 -0.0001 179.9997 -179.9998 0.0 -179.9998 0.0002 -0.0002 179.9998 -180.0 -0.0002 0.0003 -179.9999 179.9979 -0.0002 -0.0028 179.999 -0.0001 179.9997 -179.9998 0.0 -179.9998 0.0002 0.0002 -179.9998 -0.0004 179.9999 179.9998 0.0001 -179.9979 0.0023 0.0003 -179.9995 -179.9999 -0.0002 0.0002 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7430 LenP2D= 24702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.73D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00898 0.01305 0.01340 0.01359 0.01410 0.01513 0.01527 0.01578 0.01652 0.01652 0.01707 0.01754 0.01830 0.01984 0.02016 0.02058 0.02099 0.02107 0.02140 0.02141 0.02166 0.02174 0.02180 0.02197 0.04882 0.07072 0.08511 0.09302 0.13887 0.15579 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16157 0.17846 0.22194 0.22326 0.22584 0.23127 0.23422 0.23993 0.24286 0.24607 0.24705 0.24999 0.25011 0.25532 0.30171 0.30534 0.32817 0.32845 0.33923 0.34765 0.34866 0.34964 0.35040 0.35162 0.35416 0.36034 0.36717 0.38801 0.40415 0.41292 0.41730 0.42874 0.43304 0.44213 0.44288 0.45053 0.45863 0.46302 0.46700 0.47409 0.47759 0.48059 0.51466 0.56122 0.80372 RFO step: Lambda=-4.67056270D-07. 1 2 0.00038926 0.00000016 0.00000013 0.00000000 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 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.72052 2.39297 2.68686 2.65558 1.93107 2.63887 1.92144 1.92318 2.88189 2.88091 2.09266 2.09266 2.69773 2.64999 2.78207 2.66903 2.70161 2.65534 2.66922 2.69045 2.06294 2.66086 2.06999 2.67169 2.06752 2.67370 2.06997 2.69495 2.07520 2.66922 2.06684 2.23137 2.00432 2.04750 2.03016 2.17650 2.07653 1.79569 1.95188 1.95188 1.95391 1.95391 1.85904 1.91764 2.23826 2.12728 1.89866 2.08820 2.29632 1.91975 2.25189 2.11154 1.89304 2.29267 2.09748 2.06346 2.13786 2.08187 2.07804 2.11552 2.08963 2.05513 2.12170 2.10636 2.08353 2.11609 2.08357 2.14721 2.03957 2.09641 2.11297 2.08611 2.08410 2.07216 2.07489 2.13614 2.08255 2.10391 2.09673 2.17608 2.12283 1.98427 0.00001 -3.14159 3.14157 -0.00002 0.00002 -3.14148 -3.14155 0.00014 0.00007 3.14158 -3.14140 0.00010 0.00000 -3.14159 2.09990 -1.04169 -2.09990 1.04169 0.00000 -3.14159 -2.09850 1.04310 2.09850 -1.04309 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00002 0.00012 0.00023 0.00004 -0.00007 0.00021 0.00006 0.00000 0.00001 -0.00002 0.00002 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.72055 2.39318 2.68746 2.65552 1.93094 2.63922 1.92151 1.92314 2.88188 2.88081 2.09270 2.09270 2.69805 2.64988 2.78222 2.66887 2.70172 2.65543 2.66924 2.69050 2.06293 2.66106 2.07004 2.67183 2.06750 2.67370 2.06996 2.69493 2.07510 2.66936 2.06687 2.23125 2.00399 2.04795 2.02987 2.17708 2.07624 1.79570 1.95187 1.95187 1.95400 1.95400 1.85887 1.91765 2.23831 2.12722 1.89858 2.08830 2.29631 1.91985 2.25190 2.11144 1.89300 2.29257 2.09761 2.06336 2.13798 2.08185 2.07803 2.11528 2.08987 2.05519 2.12129 2.10670 2.08343 2.11579 2.08397 2.14720 2.03933 2.09665 2.11280 2.08617 2.08422 2.07251 2.07465 2.13603 2.08267 2.10400 2.09651 2.17595 2.12235 1.98488 0.00001 -3.14158 3.14156 -0.00004 0.00017 3.14151 -3.14137 -0.00003 -0.00008 -3.14143 3.14158 0.00023 0.00000 -3.14159 2.10001 -1.04158 -2.10001 1.04158 0.00000 -3.14159 -2.09854 1.04305 2.09855 -1.04305 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000042 0.002960 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.271896e-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 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 16 18 14 18 27 18 28 29 6 8 19 20 7 10 9 11 9 12 13 14 21 15 22 16 23 17 24 15 25 17 26 1.9688 1.2663 1.4218 1.4053 1.0219 1.3964 1.0168 1.0177 1.525 1.5245 1.1074 1.1074 1.4276 1.4023 1.4722 1.4124 1.4296 1.4051 1.4125 1.4237 1.0917 1.4081 1.0954 1.4138 1.0941 1.4149 1.0954 1.4261 1.0981 1.4125 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 18 18 18 28 6 6 6 8 8 19 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 3 3 10 11 11 14 1 1 12 13 13 16 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 27 27 28 29 29 8 19 20 19 20 20 7 10 10 9 11 11 9 12 12 8 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 12 17 17 16 26 26 3 4 4 127.848 114.8389 117.313 116.3193 124.7042 118.9764 102.8852 111.8344 111.8345 111.9508 111.9509 106.5151 109.8726 128.243 121.8844 108.7854 119.6451 131.5695 109.9935 129.024 120.9825 108.4634 131.3601 120.1765 118.2276 122.4902 119.2822 119.063 121.2103 119.7267 117.75 121.5644 120.6855 119.3775 121.2429 119.3796 123.0259 116.8587 120.1154 121.0645 119.5256 119.4099 118.7258 118.8823 122.392 119.3215 120.5449 120.1336 124.6805 121.6293 113.6902 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 18 18 27 27 14 14 27 27 28 28 29 29 8 8 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 10 10 1 1 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 10 15 10 15 2 4 2 4 2 3 2 3 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 21 14 21 8 13 8 13 15 22 15 22 7 13 7 13 16 23 16 23 17 24 17 24 3 15 3 15 14 25 14 25 1 17 1 17 16 26 16 26 11 25 11 25 13 26 13 0.0003 -179.9999 179.9988 -0.0014 0.001 180.0064 -179.9975 0.0079 0.0042 -180.0009 180.0111 0.006 -0.0001 -180.0 120.3151 -59.6847 -120.3155 59.6847 0.0001 -179.9999 -120.235 59.765 120.2353 -59.7647 0.0001 -179.9998 180.0 0.0001 -180.0001 0.0005 0.0001 -179.9994 0.0 -180.0001 179.9998 -0.0002 -0.0002 179.9999 -180.0001 0.0 0.0 180.0 180.0 0.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 179.9996 -0.0002 -0.0009 179.9993 0.0002 -179.9999 -179.9999 0.0 -180.0 0.0 0.0 -180.0 0.0 -180.0 -180.0 0.0 -179.9998 0.0003 0.0 -179.9999 180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0665999999998 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.439917 0.000000 10.178583 2.340646 0.000000 12.253470 2.279695 2.377154 0.000000 5.475521 4.970803 5.084363 6.896469 0.000000 6.506113 4.128412 3.721482 5.753565 1.511458 0.000000 6.122877 5.227758 4.213374 6.496166 2.413267 1.430243 0.000000 4.148257 6.339263 6.071154 8.105272 1.510098 2.364554 2.348642 0.000000 4.681800 6.456502 5.658283 7.899964 2.414341 2.348337 1.465705 1.433087 0.000000 7.871134 2.798285 2.486702 4.382338 2.604630 1.381381 2.452409 3.722970 3.664415 0.000000 7.249468 5.308234 3.713418 6.090149 3.725374 2.442977 1.387882 3.713641 2.601464 2.848549 0.000000 2.864434 7.577502 7.445026 9.433283 2.611093 3.727172 3.664124 1.383707 2.450784 5.060053 4.981335 0.000000 4.184491 7.777866 6.773810 9.086922 3.727364 3.711232 2.598358 2.448910 1.386907 4.979771 3.298533 2.848874 0.000000 8.772995 2.938301 1.429221 3.736928 3.847069 2.392685 2.786085 4.696437 4.229124 1.413083 2.437215 6.078288 5.358725 0.000000 8.507297 4.329035 2.416673 4.779760 4.284823 2.788967 2.404622 4.698146 3.825743 2.460411 1.401181 6.050525 4.677152 1.410110 0.000000 1.915677 8.720822 8.304625 10.433775 3.839690 4.682553 4.209872 2.383112 2.766184 6.061805 5.341690 1.406000 2.421233 6.889004 6.591620 0.000000 2.862027 8.827154 8.039936 10.303003 4.287072 4.698871 3.826563 2.792940 2.405241 6.050953 4.682770 2.454363 1.407660 6.612226 6.041974 1.391538 0.000000 10.860828 1.218739 1.421329 1.402986 5.493553 4.370870 5.199623 6.712937 6.567647 2.992929 4.957673 8.034072 7.797979 2.527433 3.762000 9.053397 8.972758 0.000000 5.745224 4.975508 5.386017 7.003988 1.107963 2.180764 3.178476 2.182808 3.181048 2.971522 4.419607 2.984666 4.424539 4.273098 4.858613 4.274477 4.865133 5.624602 0.000000 5.745223 4.975621 5.386006 7.004056 1.107964 2.180765 3.178482 2.182808 3.181052 2.971522 4.419617 2.984665 4.424545 4.273103 4.858623 4.274478 4.865137 5.624665 1.773033 0.000000 8.365207 2.074791 2.747540 4.074171 2.899562 2.163628 3.452624 4.271836 4.510007 1.095351 3.943889 5.503282 5.874321 2.187660 3.454235 6.654889 6.829038 2.690441 3.011327 3.011329 0.000000 7.301751 6.342342 4.578311 6.940911 4.571777 3.437732 2.159097 4.252449 2.921084 3.937373 1.088831 5.370565 3.142675 3.423923 2.162363 5.452620 4.543545 5.900151 5.285534 5.285548 5.032705 0.000000 2.976826 7.792727 7.971188 9.796061 2.910169 4.279496 4.509020 2.161646 3.447464 5.506822 5.874324 1.088814 3.937632 6.672172 6.829707 2.178971 3.438641 8.394329 3.031818 3.031816 5.753493 6.359545 0.000000 5.029496 8.128654 6.828913 9.195350 4.573646 4.250381 2.920160 3.443290 2.160010 5.371306 3.145510 3.936407 1.087556 5.472101 4.539540 3.406890 2.167795 7.986914 5.289285 5.289294 6.363205 2.637887 5.025136 0.000000 9.397611 4.857007 2.630176 4.799517 5.369656 3.875369 3.384453 5.719473 4.734148 3.445597 2.149425 7.048543 5.409431 2.176390 1.086405 7.487649 6.808768 4.051430 5.929444 5.929457 4.353706 2.472930 7.867817 5.082300 0.000000 2.972616 9.847232 8.935406 11.239160 5.376436 5.726710 4.743153 3.883440 3.392189 7.056600 5.424975 3.440030 2.162977 7.517447 6.818044 2.163608 1.090548 9.934543 5.939844 5.939848 7.874426 5.096955 4.335800 2.488447 7.487245 0.000000 10.804432 3.226622 1.020619 2.533070 5.918527 4.480285 4.713971 6.770249 6.179667 3.371619 3.930029 8.153807 7.167173 2.087820 2.531302 8.903243 8.498871 2.115774 6.268840 6.268819 3.752344 4.610900 8.759746 7.070756 2.298320 9.322775 0.000000 12.853721 2.503937 3.296738 1.009884 7.417437 6.406306 7.278154 8.716632 8.639426 5.025321 6.983917 10.004017 9.876506 4.579519 5.713400 11.079226 11.043555 2.078535 7.439178 7.439218 4.525276 7.874892 10.275853 10.050923 5.792366 12.011611 3.539844 0.000000 12.759621 3.199738 2.611460 1.000589 7.521189 6.263653 6.823545 8.627875 8.269647 4.936764 6.220939 9.986417 9.371065 4.040680 4.842066 10.899830 10.649864 2.139536 7.692139 7.692099 4.808718 6.958430 10.431308 9.365103 4.634794 11.534000 2.354432 1.714383 0.000000 1.3900596 0.1025417 0.0955543 -9.95171 -9.91539 -9.91174 -9.91126 -9.91106 -9.90998 -9.90843 -9.90841 -9.90831 -9.90701 -9.90470 -9.89418 -0.98981 -0.87111 -0.83121 -0.81764 -0.78803 -0.75408 -0.72463 -0.69719 -0.68443 -0.64927 -0.63379 -0.59417 -0.56161 -0.55324 -0.52942 -0.52430 -0.51075 -0.48769 -0.47116 -0.45167 -0.43588 -0.41280 -0.40617 -0.40126 -0.39923 -0.39435 -0.38696 -0.37199 -0.37072 -0.36047 -0.34046 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1.396428 5.603603 4.457537 5.271338 6.823763 6.654387 3.061169 4.994790 8.170597 7.899807 2.539346 3.774769 9.190663 9.095144 0.000000 5.833375 5.125150 5.429624 7.122147 1.107390 2.192771 3.181085 2.193764 3.184526 2.999061 4.444034 3.014620 4.451362 4.312546 4.884507 4.312547 4.908412 5.741488 0.000000 5.833374 5.125154 5.429623 7.122108 1.107389 2.192771 3.181088 2.193764 3.184529 2.999061 4.444039 3.014620 4.451364 4.312547 4.884510 4.312547 4.908413 5.741486 1.774775 0.000000 8.503959 2.178202 2.743101 4.147366 2.945742 2.191530 3.474525 4.326684 4.547756 1.091659 3.958573 5.582138 5.935720 2.176943 3.453063 6.739726 6.909509 2.760461 3.060375 3.060380 0.000000 7.421209 6.441468 4.596820 6.909308 4.607530 3.457895 2.190453 4.290154 2.961428 3.962437 1.095390 5.426738 3.193497 3.455675 2.170748 5.520315 4.600882 5.928790 5.318646 5.318651 5.053774 0.000000 3.022277 7.982828 8.051180 9.941492 2.948555 4.327219 4.540022 2.186533 3.467145 5.574401 5.928745 1.094087 3.957010 6.752514 6.889603 2.185088 3.463921 8.545413 3.068764 3.068762 5.841715 6.420490 0.000000 5.098049 8.287607 6.895249 9.239232 4.610739 4.288478 2.958251 3.464875 2.190883 5.430209 3.192408 3.958338 1.095381 5.548193 4.593851 3.430635 2.173094 8.080840 5.322998 5.323001 6.425159 2.690937 5.052263 0.000000 9.532172 4.902558 2.626303 4.712940 5.409661 3.900615 3.426589 5.767839 4.783386 3.459609 2.170855 7.117861 5.476188 2.185810 1.098147 7.569196 6.883438 4.029152 5.966691 5.966694 4.352145 2.492413 7.941509 5.153297 0.000000 3.014643 10.034455 9.020587 11.324514 5.426881 5.782385 4.794114 3.918740 3.437434 7.133592 5.490338 3.459931 2.184252 7.611272 6.889766 2.177726 1.093727 10.060824 5.986026 5.986028 7.960061 5.169069 4.356100 2.508124 7.575974 0.000000 10.919128 3.245322 1.021878 2.463305 5.948214 4.495668 4.731533 6.803165 6.203681 3.376405 3.925333 8.208247 7.207945 2.070384 2.519114 8.964135 8.550915 2.082514 6.300762 6.300767 3.745241 4.601628 8.822884 7.112733 2.266823 9.384450 0.000000 13.056341 2.516855 3.263332 1.016782 7.540356 6.488159 7.330057 8.831286 8.712526 5.085976 6.984964 10.151139 9.957949 4.566189 5.687259 11.217538 11.153366 2.059834 7.580271 7.580229 4.608484 7.857937 10.450083 10.113873 5.715120 12.120575 3.476105 0.000000 12.885339 3.261275 2.580057 1.017706 7.590858 6.296223 6.818628 8.678307 8.277893 4.966368 6.159997 10.064586 9.379075 3.999527 4.765282 10.964087 10.681457 2.145687 7.781164 7.781086 4.866273 6.870519 10.537665 9.352382 4.499068 11.563102 2.269081 1.752761 0.000000 1.3921132 0.0993246 0.0927639 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7403 LenP2D= 24550. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.96D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 195 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -736.964130119092 -736.921933171701 0.042196947391 -737.182230128682 -0.260296956981 -737.164836803956 0.017393324726 -737.262075939791 -0.097239135835 -737.288316586052 -0.026240646260 -737.289007450887 -0.000690864835 -737.289172689041 -0.000165238154 -737.289184400935 -0.000011711895 -737.289185187031 -0.000000786096 -737.289185285400 -0.000000098368 -737.289185295531 -0.000000010132 -737.289185296766 -0.000000001235 -737.289185296984 -0.000000000218 -737.289185297018 -0.000000000034 -737.289185297014 0.000000000005 -737.289185297 16 7.254927202106e+02 -3.991513507668e+03 1.388892117437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.17083901e+00 -1.36123346e+00 -4.41370291e-04 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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018429399 0.006485718 -0.000000348 -0.023428822 0.060763765 0.000007048 0.001841690 0.009819838 0.000006483 -0.008253483 -0.000360768 -0.000002727 0.001818260 0.006603040 -0.000000984 -0.010663155 -0.007047309 0.000001011 -0.008986977 0.016456465 -0.000000846 0.008699821 -0.007279078 0.000000727 0.013222639 0.012609170 0.000000005 0.006248693 0.011609390 -0.000000501 0.002970413 -0.012178613 0.000000455 -0.004788086 0.005510599 -0.000000449 -0.007210118 -0.007893186 -0.000000218 0.020666681 -0.000677756 -0.000003230 -0.004160465 -0.002553967 0.000000037 0.001140671 0.005805426 -0.000000368 -0.002436561 -0.015290239 0.000001081 0.026244304 -0.058379878 -0.000009827 -0.000079917 0.000078508 -0.000183124 -0.000079922 0.000078513 0.000183348 0.000086673 -0.004646167 0.000000017 -0.001341771 -0.004547834 0.000000134 -0.001493843 0.003327365 -0.000000178 -0.000254380 -0.005274033 0.000000223 0.005672930 -0.004943248 0.000000202 -0.002933472 -0.000202513 -0.000000066 0.001117475 0.000539035 0.000001113 0.000107251 0.007586516 0.000003678 0.004702868 -0.015998757 -0.000002695 0.060763765 0.011559310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.297708991042 -737.297713267270 -0.000004276229 -737.297711608437 0.000001658834 -737.297714347683 -0.000002739246 -737.297714450368 -0.000000102686 -737.297714457402 -0.000000007033 -737.297714459393 -0.000000001991 -737.297714459480 -0.000000000087 -737.297714459519 -0.000000000039 -737.297714460 9 7.248237331487e+02 -3.968120228813e+03 1.377535186189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736819 -14.048676 -14.029578 -10.041768 -9.961283 -9.958847 -9.921039 -9.917647 -9.917450 -9.917062 -9.915971 -9.915011 -9.914492 -9.913406 -9.912290 -9.911157 -9.900438 -0.967363 -0.873730 -0.832978 -0.814225 -0.782035 -0.749412 -0.721947 -0.695702 -0.682025 -0.652036 -0.633291 -0.597682 -0.561810 -0.553426 -0.530933 -0.523310 -0.511919 -0.490793 -0.470660 -0.453146 -0.434943 -0.412255 -0.405156 -0.401900 -0.396791 -0.393561 -0.386286 -0.371920 -0.367821 -0.358187 -0.337704 -0.334617 -0.334429 -0.321616 -0.304148 -0.299424 -0.293418 -0.263685 -0.249890 -0.236292 -0.233194 -0.224921 -0.223642 -0.219380 -0.182115 -0.065089 -0.050624 -0.042396 -0.034535 -0.015605 0.017173 0.021208 0.046206 0.055168 0.059643 0.067016 0.078551 0.084598 0.095017 0.100587 0.109668 0.122239 0.133386 0.136600 0.146357 0.150193 0.160275 0.168127 0.175554 0.189579 0.200234 0.207980 0.218019 0.218103 0.227357 0.246353 0.252486 0.253903 0.265824 0.272760 0.279666 0.289153 0.293334 0.294357 0.302935 0.303564 0.315453 0.327432 0.334035 0.334505 0.343428 0.345906 0.352773 0.358146 0.366065 0.382940 0.383252 0.385544 0.390180 0.396922 0.398061 0.407460 0.409738 0.416909 0.418877 0.429735 0.439931 0.441359 0.451926 0.454376 0.460319 0.461304 0.484487 0.493265 0.498797 0.514661 0.517293 0.526254 0.532962 0.539327 0.553589 0.568147 0.594777 0.595171 0.607462 0.609487 0.637685 0.651023 0.661241 0.699524 0.726036 0.738322 0.754547 0.776405 0.781034 0.786978 0.797615 0.829201 0.834777 0.865840 0.894225 0.919169 0.930928 0.938991 0.949069 0.957848 0.964898 0.989433 1.005225 1.010489 1.022313 1.060853 1.098913 1.133392 1.147299 1.158871 1.181170 1.195610 1.222071 1.233249 1.298638 1.314121 1.370799 1.391892 1.438668 1.445140 1.485694 1.698909 7.577265 22.263915 22.378157 22.439216 22.522999 22.572903 22.589511 22.621307 22.643304 22.675048 22.711105 22.729513 22.749172 22.789914 22.818940 31.434472 31.492674 41.542665 29.117797 22.045042 22.046414 15.960847 15.957157 15.957435 15.953090 15.955116 15.952278 15.953724 15.952864 15.954805 15.954809 15.954597 15.955498 15.952243 15.952727 2.348412 2.166658 1.991413 1.468822 1.343666 1.205760 1.297488 1.544743 1.633500 1.654987 1.546809 1.653709 1.556750 1.482091 1.580549 1.462229 1.473046 1.479040 1.129372 1.540432 1.383160 1.333127 0.948871 1.309114 1.267159 1.411712 1.285254 1.428319 1.482030 2.131040 0.963629 1.102380 1.579705 1.385446 1.438908 1.472949 1.152210 1.072559 0.760140 1.864410 1.267097 1.210806 1.186768 2.392001 1.447149 1.517580 1.347375 1.428263 1.474890 1.846008 1.997556 1.294022 0.297834 0.410312 0.373691 1.386027 1.489535 1.273852 1.302393 1.171821 1.106529 1.164799 1.858524 0.960229 1.991966 1.624956 1.375350 1.259825 1.414869 1.475398 1.502274 1.137193 1.103995 1.687132 1.393076 1.725013 1.178429 1.595182 1.367620 1.229686 1.365050 2.090807 1.156058 1.656614 1.447222 1.264227 1.511860 1.474420 1.500765 1.388483 1.635238 1.399698 1.889510 1.824740 1.970515 1.724337 1.512483 2.122327 1.529541 2.220303 1.340750 2.369864 1.955407 2.160826 1.975689 1.957274 2.462050 1.567760 2.389806 1.279625 1.573472 2.121106 2.836942 1.362784 2.526623 1.802180 1.568257 2.181636 2.118920 1.620583 2.376203 2.010799 2.745791 1.915448 2.634053 2.800684 2.630788 2.901823 2.555870 2.176898 2.674209 2.350106 2.469454 2.656731 2.512032 2.212080 2.837166 2.586067 2.419263 2.586078 2.621375 3.174097 2.900378 2.929165 2.958958 2.886074 2.911186 2.872952 2.977789 2.963163 2.770944 2.613929 2.598930 2.719505 2.862736 2.796243 2.851189 2.762824 3.039928 3.029726 2.943853 3.284338 3.029900 2.892716 2.968910 3.395136 3.267476 4.943212 3.383279 57.407349 57.394599 57.404944 57.409391 57.407182 57.399794 57.411216 57.412915 57.395280 57.390489 57.393806 57.403918 57.386827 57.383208 80.073195 80.073318 105.846762 7.248237331487D+02 PT1254S 2018-03-16T17:42:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.002578 -0.255724 -0.505221 -0.664251 -0.702465 0.336249 0.186963 0.291258 0.209183 -0.569335 -0.395492 -0.377924 -0.404195 0.520422 -0.502145 -0.233591 -0.190873 0.264821 0.251086 0.251084 0.324000 0.242153 0.264540 0.248072 0.223862 0.247775 0.292437 0.343453 0.301279 0.00000 -9.95885 -9.92104 -9.91765 -9.91745 -9.91706 -9.91597 -9.91501 -9.91449 -9.91341 -9.91229 -9.91116 -9.90044 -0.96736 -0.87373 -0.83298 -0.81422 -0.78204 -0.74941 -0.72195 -0.69570 -0.68202 -0.65204 -0.63329 -0.59768 -0.56181 -0.55343 -0.53093 -0.52331 -0.51192 -0.49079 -0.47066 -0.45315 -0.43494 -0.41225 -0.40516 -0.40190 -0.39679 -0.39356 -0.38629 -0.37192 -0.36782 -0.35819 -0.33770 -0.33462 -0.33443 -0.32162 -0.30415 -0.29942 -0.29342 -0.26369 -0.24989 -0.23629 -0.23319 -0.22492 -0.22364 -0.21938 -0.18212 -0.06509 -0.05062 -0.04240 -0.03453 -0.01560 0.01717 0.02121 0.04621 0.05517 0.05964 0.06702 0.07855 0.08460 0.09502 0.10059 0.10967 0.12224 0.13339 0.13660 0.14636 0.15019 0.16027 0.16813 0.17555 0.18958 0.20023 0.20798 0.21802 0.21810 0.22736 0.24635 0.25249 0.25390 0.26582 0.27276 0.27967 0.28915 0.29333 0.29436 0.30294 0.30356 0.31545 0.32743 0.33403 0.33450 0.34343 0.34591 0.35277 0.35815 0.36606 0.38294 0.38325 0.38554 0.39018 0.39692 0.39806 0.40746 0.40974 0.41691 0.41888 0.42973 0.43993 0.44136 0.45193 0.45438 0.46032 0.46130 0.48449 0.49326 0.49880 0.51466 0.51729 0.52625 0.53296 0.53933 0.55359 0.56815 0.59478 0.59517 0.60746 0.60949 0.63768 0.65102 0.66124 0.69952 0.72604 0.73832 0.75455 0.77641 0.78103 0.78698 0.79761 0.82920 0.83478 0.86584 0.89423 0.91917 0.93093 0.93899 0.94907 0.95785 0.96490 0.98943 1.00523 1.01049 1.02231 1.06085 1.09891 1.13339 1.14730 1.15887 1.18117 1.19561 1.22207 1.23325 1.29864 1.31412 1.37080 1.39189 1.43867 1.44514 1.48569 1.69891 7.57727 22.26392 22.37816 22.43922 22.52300 22.57290 22.58951 22.62131 22.64330 22.67505 22.71110 22.72951 22.74917 22.78991 22.81894 31.43447 31.49267 41.54266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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0.00010 0.00071 1.02798 -0.00078 -0.00004 -0.04533 -0.38637 0.00006 -0.79326 -0.96700 -1.00761 0.38546 -0.19018 0.00003 0.24416 -0.22771 0.20951 0.36910 0.01090 0.09152 -0.22291 0.25345 0.06666 -0.01764 0.00001 0.33368 0.28894 0.00002 -0.00551 -0.51031 -0.00002 -0.27008 -0.29583 -0.00031 -1.02700 0.24206 -0.00045 -0.06251 -0.44759 0.23794 0.00025 0.06999 -0.00010 -0.24156 -0.12086 -0.02111 -0.10237 -0.00006 0.23374 -0.00007 0.22195 0.00026 -0.13290 -0.14438 0.09249 -0.16509 0.02804 -0.22296 -0.00013 -0.14662 0.00008 0.00010 -0.12737 -0.01936 -0.00002 0.04892 0.00006 0.00002 -0.12365 -0.06533 -0.00003 0.07233 -0.43851 0.21055 -0.00057 -0.16128 0.20465 -0.54427 0.12762 -0.18268 0.67167 0.00023 -0.09956 0.19425 -0.00207 1.11875 0.84213 -1.54378 -0.09051 0.00478 -0.97636 0.69234 1.26747 -0.61101 0.26189 -0.42311 -0.40461 0.25428 0.19318 0.26779 0.10261 -0.13786 0.28955 0.00000 -0.10448 0.20183 0.31625 -0.04190 0.00452 -0.14511 0.11370 -0.46668 0.61194 -0.20987 0.15333 0.05364 -0.42220 -0.16464 -0.14149 -0.05521 -0.02211 0.01996 0.00510 -0.00324 0.00184 -0.00330 0.00548 -0.00129 -0.01019 -0.00382 0.00431 -0.02176 0.01336 0.00592 -0.00785 0.00402 -0.00626 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21376 0.78307 0.98215 1.32296 1.35554 0.22066 0.50403 0.56167 0.01218 0.02827 0.02240 1.13250 0.85923 0.97112 0.85530 1.27722 1.03515 1.07523 0.43858 0.23677 0.40917 1.15909 0.83120 0.81865 0.74059 0.96551 0.97059 1.19648 0.16534 0.13737 0.49770 1.15908 0.83137 0.81958 0.72849 0.95014 0.98456 1.21688 0.19504 0.21002 0.56623 1.17420 0.81413 0.72042 0.69316 0.85548 0.91303 0.93413 0.18325 0.15812 0.24691 1.17439 0.81370 0.75256 0.44735 0.92957 0.89564 0.75665 -0.13797 -0.16764 0.21781 1.17431 0.81375 0.75041 0.46079 0.90330 0.92274 0.79581 -0.06879 -0.16490 0.22299 1.17439 0.81375 0.75479 0.42871 0.91155 0.90693 0.76271 -0.07367 -0.15666 0.21240 1.17435 0.81374 0.75390 0.45257 0.91610 0.91766 0.77693 -0.07075 -0.16469 0.22039 1.17428 0.81393 0.74165 0.62048 0.92310 0.94290 0.78013 0.10902 0.22953 0.23194 1.17435 0.81403 0.74859 0.54809 0.91620 0.93856 0.76539 0.09573 0.14500 0.24126 1.17434 0.81398 0.74848 0.56836 0.90745 0.94361 0.78130 -0.00880 0.21456 0.22453 1.17436 0.81404 0.74975 0.54651 0.90852 0.94132 0.76910 0.04958 0.19303 0.24640 1.17440 0.81407 0.76589 0.30369 0.80397 0.95627 0.80492 -0.09995 -0.23965 0.19889 1.17433 0.81411 0.74443 0.56054 0.92302 0.90245 0.80375 0.17848 0.10890 0.27371 1.17454 0.81400 0.74903 0.65819 0.76714 0.92467 0.82725 -0.00688 0.03520 0.27383 1.17439 0.81409 0.75456 0.52023 0.93497 0.90550 0.77296 0.06588 0.01853 0.22975 1.17450 0.81445 0.79390 0.12646 0.84743 0.85980 0.77887 0.09776 0.08912 0.15280 0.50462 0.24353 0.50462 0.24353 0.50425 0.17429 0.51626 0.24507 0.51272 0.22572 0.51532 0.24181 0.51575 0.27022 0.51273 0.24018 0.49973 0.20866 0.48659 0.16491 0.49383 0.20068 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.006689 -0.290268 -0.482515 -0.661381 -0.692828 0.317943 0.189587 0.265092 0.209804 -0.566960 -0.387212 -0.367796 -0.392599 0.517495 -0.483702 -0.216956 -0.190870 0.264888 0.251847 0.251847 0.321460 0.238668 0.261557 0.242869 0.214034 0.247095 0.291603 0.348498 0.305486 0.00000 2.16446437e+00 -1.53586807e+00 -7.77593209e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5015 -3.9038 -0.0002 6.7458 -94.9038 -103.9269 -120.0327 -13.4438 -0.0018 -0.0008 11.3840 2.3609 -13.7449 -13.4438 -0.0018 -0.0008 527.7722 -52.1408 -0.0146 38.3443 -108.4382 -0.0141 56.6592 -3.0745 -0.0040 -0.0019 -8245.1799 -1005.6050 -142.2613 25.0026 -0.1720 121.6475 0.0085 -0.0980 0.0174 -1743.8685 -1786.0895 -214.7515 -0.0030 -0.0318 68.8155 0 -737.2977145 8.555E-9 6.956E-5 8.463725,1.7552763,-10.2190013,-9.9951019,-0.0013585,-0.0006275 C01 [X(C14H11Br1N2O1)] 2.1644644 -1.5358681 -0.0000778 @ -0.000026469 -0.000030982 -0.000000007 -0.000012592 0.000128780 0.000005375 0.000263755 -0.000027118 0.000003179 0.000103446 -0.000053572 0.000002946 -0.000051484 -0.000044817 0.000000077 0.000062295 0.000142266 -0.000000030 0.000040221 -0.000198874 0.000000019 0.000119015 0.000097640 -0.000000003 -0.000059565 -0.000024784 0.000000022 -0.000015916 0.000044127 0.000000332 -0.000096727 0.000048280 -0.000000275 -0.000014963 -0.000004915 -0.000000026 -0.000050593 -0.000075877 -0.000000017 -0.000290137 -0.000017977 0.000000386 0.000183778 -0.000035532 0.000000130 -0.000098036 0.000050523 -0.000000001 0.000043706 -0.000028406 0.000000039 -0.000150006 -0.000121497 -0.000013307 0.000006737 0.000024100 0.000000778 0.000006752 0.000024079 -0.000000839 0.000001294 -0.000001477 -0.000000167 -0.000038163 -0.000015920 0.000000018 0.000048675 0.000012773 0.000000010 0.000044730 -0.000003768 0.000000005 -0.000018837 0.000012928 0.000000028 -0.000022533 -0.000004229 -0.000000004 -0.000089140 0.000035553 0.000000251 0.000045144 0.000039669 0.000000222 0.000065614 0.000029027 0.000000860 292.0665999999998 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270680 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0665999999998 0 1 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24486.inp" -scrdir="/scratch/" chk=000270680-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 000270680 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000249 0.000076 0.012021 0.003102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.158437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.4635494221 203 471 203 62 62 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 29 29 29 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 0 292.0665999999998 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.682013 0.000000 10.313580 2.367149 0.000000 12.427644 2.325556 2.345576 0.000000 5.569114 5.119666 5.127701 6.998466 0.000000 6.609945 4.261958 3.752854 5.819596 1.525030 0.000000 6.216616 5.353304 4.249655 6.532769 2.417400 1.427580 0.000000 4.231686 6.497860 6.122407 8.196854 1.524512 2.384692 2.354650 0.000000 4.768260 6.597772 5.702013 7.953688 2.420408 2.357750 1.472211 1.429632 0.000000 7.995217 2.905954 2.501026 4.434497 2.634337 1.402311 2.473723 3.763575 3.696196 0.000000 7.362809 5.409317 3.733067 6.077265 3.752152 2.455086 1.412388 3.743399 2.630901 2.867130 0.000000 2.924148 7.759635 7.518130 9.554119 2.645027 3.769118 3.691337 1.405143 2.467078 5.122253 5.030844 0.000000 4.252999 7.940203 6.837634 9.147579 3.757990 3.745157 2.628828 2.463551 1.412490 5.035132 3.342731 2.863023 0.000000 8.913160 2.999295 1.421828 3.718273 3.889933 2.425295 2.830069 4.751176 4.280195 1.423723 2.467540 6.154449 5.431277 0.000000 8.626131 4.402268 2.426427 4.743611 4.312594 2.802522 2.430973 4.732146 3.857978 2.469459 1.408066 6.105337 4.727454 1.426107 0.000000 1.968812 8.909297 8.386163 10.546198 3.882329 4.733265 4.250572 2.413135 2.799485 6.133272 5.402207 1.413797 2.440146 6.976274 6.657320 0.000000 2.925373 9.009303 8.115903 10.388543 4.333895 4.747889 3.866327 2.825195 2.440841 6.120685 4.735663 2.476602 1.414860 6.696232 6.101432 1.412493 0.000000 11.055351 1.266304 1.405274 1.396428 5.603603 4.457537 5.271338 6.823764 6.654387 3.061169 4.994790 8.170597 7.899807 2.539347 3.774769 9.190664 9.095144 0.000000 5.833375 5.125149 5.429624 7.122147 1.107389 2.192770 3.181085 2.193764 3.184527 2.999060 4.444035 3.014621 4.451362 4.312545 4.884507 4.312547 4.908413 5.741488 0.000000 5.833374 5.125154 5.429623 7.122108 1.107389 2.192771 3.181088 2.193765 3.184529 2.999061 4.444039 3.014620 4.451364 4.312547 4.884511 4.312547 4.908414 5.741485 1.774775 0.000000 8.503958 2.178203 2.743102 4.147367 2.945741 2.191530 3.474524 4.326684 4.547756 1.091660 3.958573 5.582137 5.935719 2.176943 3.453063 6.739726 6.909509 2.760461 3.060374 3.060380 0.000000 7.421208 6.441468 4.596820 6.909308 4.607531 3.457895 2.190453 4.290154 2.961428 3.962436 1.095390 5.426738 3.193496 3.455675 2.170748 5.520315 4.600882 5.928791 5.318645 5.318651 5.053774 0.000000 3.022277 7.982828 8.051181 9.941492 2.948555 4.327219 4.540022 2.186532 3.467145 5.574400 5.928745 1.094087 3.957010 6.752514 6.889603 2.185088 3.463921 8.545413 3.068765 3.068762 5.841715 6.420490 0.000000 5.098049 8.287607 6.895249 9.239232 4.610740 4.288478 2.958252 3.464876 2.190884 5.430209 3.192409 3.958338 1.095381 5.548193 4.593851 3.430636 2.173094 8.080840 5.322998 5.323001 6.425159 2.690937 5.052263 0.000000 9.532172 4.902559 2.626303 4.712940 5.409661 3.900616 3.426588 5.767839 4.783386 3.459609 2.170854 7.117861 5.476187 2.185810 1.098147 7.569196 6.883438 4.029153 5.966691 5.966694 4.352145 2.492413 7.941509 5.153297 0.000000 3.014643 10.034454 9.020586 11.324514 5.426882 5.782385 4.794114 3.918740 3.437433 7.133592 5.490338 3.459931 2.184252 7.611271 6.889766 2.177726 1.093726 10.060824 5.986026 5.986028 7.960060 5.169069 4.356100 2.508124 7.575974 0.000000 10.919128 3.245323 1.021877 2.463305 5.948214 4.495668 4.731533 6.803166 6.203681 3.376406 3.925333 8.208247 7.207945 2.070384 2.519114 8.964135 8.550915 2.082515 6.300761 6.300767 3.745242 4.601628 8.822885 7.112733 2.266823 9.384449 0.000000 13.056341 2.516855 3.263332 1.016782 7.540355 6.488159 7.330057 8.831287 8.712526 5.085976 6.984964 10.151139 9.957948 4.566190 5.687259 11.217538 11.153366 2.059833 7.580271 7.580229 4.608484 7.857937 10.450083 10.113873 5.715120 12.120574 3.476105 0.000000 12.885339 3.261275 2.580056 1.017706 7.590859 6.296223 6.818628 8.678307 8.277894 4.966369 6.159997 10.064587 9.379074 3.999527 4.765282 10.964087 10.681457 2.145687 7.781164 7.781086 4.866274 6.870519 10.537665 9.352383 4.499068 11.563101 2.269081 1.752762 0.000000 C14H11BrN2O 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 0 292.0665999999998 AuxInfo=1/0/N:17,15,13,11,5,12,10,8,6,16,14,9,7,18,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29BrO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s3s10;s11s14;s1s12;s13s16;s2s3s4;s5;s5;s10;s11;s12;s13;s15;s17;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3921131 0.0993246 0.0927639 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= 8385 NPrTT= 42882 LenC2= 7403 LenP2D= 24550. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.96D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 195 195 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -736.983291416343 -736.882079001815 0.101212414529 -737.179558682470 -0.297479680655 -737.178965480727 0.000593201743 -737.244707098106 -0.065741617379 -737.296834808196 -0.052127710090 -737.297487520366 -0.000652712170 -737.297685480351 -0.000197959985 -737.297745470843 -0.000059990493 -737.297747216154 -0.000001745310 -737.297747474413 -0.000000258259 -737.297747500208 -0.000000025795 -737.297747503460 -0.000000003251 -737.297747503906 -0.000000000447 -737.297747503942 -0.000000000035 -737.297747503948 -0.000000000007 -737.297747504 16 7.248235752342e+02 -3.968119816267e+03 1.377534944107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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=218633185. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 9.71D-15 1.11D-09 XBig12= 9.13D+02 2.50D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.71D-15 1.11D-09 XBig12= 1.41D+02 2.86D+00. 87 vectors produced by pass 2 Test12= 9.71D-15 1.11D-09 XBig12= 1.10D+00 1.66D-01. 87 vectors produced by pass 3 Test12= 9.71D-15 1.11D-09 XBig12= 1.60D-03 5.97D-03. 74 vectors produced by pass 4 Test12= 9.71D-15 1.11D-09 XBig12= 2.19D-07 4.09D-05. 18 vectors produced by pass 5 Test12= 9.71D-15 1.11D-09 XBig12= 2.57D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 9.71D-15 1.11D-09 XBig12= 3.60D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.958 4.423 175.557 0.000 0.000 71.946 622.759 15.013 392.616 -0.011 -0.006 109.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1865.400S 2018-03-16T17:50:09.000+01:00 -18.73683 -14.04867 -14.02958 -10.04177 -9.96128 -9.95885 -9.92104 -9.91765 -9.91745 -9.91707 -9.91598 -9.91502 -9.91450 -9.91341 -9.91229 -9.91116 -9.90044 -0.96736 -0.87373 -0.83298 -0.81423 -0.78204 -0.74941 -0.72195 -0.69570 -0.68203 -0.65204 -0.63329 -0.59768 -0.56181 -0.55342 -0.53094 -0.52331 -0.51192 -0.49079 -0.47066 -0.45315 -0.43495 -0.41226 -0.40516 -0.40190 -0.39679 -0.39356 -0.38629 -0.37192 -0.36782 -0.35819 -0.33771 -0.33462 -0.33443 -0.32162 -0.30415 -0.29943 -0.29342 -0.26369 -0.24989 -0.23629 -0.23319 -0.22492 -0.22364 -0.21939 -0.18212 -0.06509 -0.05062 -0.04240 -0.03454 -0.01561 0.01717 0.02121 0.04622 0.05520 0.05964 0.06702 0.07855 0.08460 0.09501 0.10059 0.10967 0.12224 0.13338 0.13660 0.14636 0.15019 0.16027 0.16813 0.17555 0.18958 0.20023 0.20797 0.21802 0.21810 0.22736 0.24634 0.25248 0.25391 0.26581 0.27276 0.27965 0.28915 0.29332 0.29435 0.30293 0.30352 0.31545 0.32744 0.33402 0.33450 0.34342 0.34590 0.35278 0.35817 0.36607 0.38295 0.38326 0.38553 0.39019 0.39693 0.39805 0.40747 0.40976 0.41692 0.41888 0.42965 0.43993 0.44137 0.45191 0.45437 0.46031 0.46131 0.48449 0.49326 0.49881 0.51465 0.51730 0.52626 0.53295 0.53931 0.55360 0.56817 0.59478 0.59518 0.60748 0.60949 0.63769 0.65104 0.66123 0.69953 0.72605 0.73832 0.75455 0.77641 0.78104 0.78700 0.79762 0.82922 0.83478 0.86585 0.89422 0.91917 0.93093 0.93899 0.94907 0.95783 0.96489 0.98942 1.00522 1.01048 1.02229 1.06084 1.09891 1.13338 1.14726 1.15885 1.18117 1.19561 1.22206 1.23324 1.29864 1.31413 1.37078 1.39189 1.43868 1.44514 1.48569 1.69891 7.57725 22.26391 22.37816 22.43921 22.52300 22.57290 22.58951 22.62130 22.64330 22.67504 22.71110 22.72951 22.74917 22.78991 22.81894 31.43447 31.49268 41.54265 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.006689 -0.290261 -0.482478 -0.661372 -0.692760 0.317911 0.189470 0.264849 0.209965 -0.567064 -0.387218 -0.367744 -0.392565 0.517654 -0.483777 -0.216940 -0.190901 0.264870 0.251848 0.251847 0.321517 0.238676 0.261567 0.242876 0.214034 0.247113 0.291599 0.348490 0.305483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N N C C C C C C C C C C C C C C -0.006689 -0.290261 -0.190878 -0.007399 -0.189065 0.317911 0.189470 0.264849 0.209965 -0.245546 -0.148541 -0.106178 -0.149690 0.517654 -0.269743 -0.216940 0.056212 0.264870 0.00000 2.25766154e+00 1.39527139e+00 7.68886816e-05 3.77958076e+02 4.42313721e+00 1.75556571e+02 -2.88053711e-04 3.14084518e-04 7.19457606e+01 -3.6489 -0.0008 -0.0002 0.0010 3.7509 7.5385 32.2583 47.0624 66.4341 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 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 32.2523 47.0570 66.4322 80.3215 127.0916 156.1472 162.1202 188.7953 232.4977 242.1617 272.8554 295.7830 328.3959 355.7253 376.2167 422.9202 439.2566 481.7880 494.3721 507.0768 520.8484 554.8738 578.9954 586.9566 598.0079 654.0725 664.2240 703.4491 712.2791 738.7754 757.4921 775.9277 815.8193 830.9941 841.4707 871.5559 920.3976 920.6582 941.0311 953.7475 974.4008 980.6441 999.3320 1043.1121 1055.6197 1109.8500 1134.2978 1136.8457 1156.8090 1180.0815 1202.5037 1226.1400 1269.7000 1275.0622 1306.8224 1314.2850 1369.6122 1377.9627 1413.3946 1425.7364 1447.4589 1455.3366 1492.8630 1513.9212 1576.3504 1589.3322 1609.1350 1614.0433 1632.4461 1660.2316 2988.2588 3033.2593 3108.5293 3137.3859 3144.9278 3155.8716 3169.0702 3181.1485 3528.9174 3543.4176 3698.1906 5.7437 5.3168 5.4873 8.3999 4.2701 7.9664 4.3036 10.3512 2.1240 2.7355 6.6900 1.6036 5.6611 5.7606 4.5781 2.6984 3.0849 4.8358 1.1519 4.0705 3.0374 6.2224 4.3002 1.5636 1.9230 6.8201 6.6460 3.7145 7.7344 5.8198 3.1662 5.0447 1.4294 1.6497 5.2135 1.4228 1.4902 3.5653 1.3941 1.3740 1.8448 4.2471 4.6444 1.9099 2.0533 2.3315 1.1475 1.7297 1.4638 2.0756 1.6788 1.6241 1.5659 1.4754 3.8965 2.2111 4.4616 5.8129 3.2339 1.2428 3.2407 3.7920 4.0387 2.3272 7.8273 3.7575 4.7427 1.6326 6.9643 3.6076 1.0610 1.0993 1.0883 1.0895 1.0954 1.0929 1.0959 1.0933 1.0726 1.0492 1.1039 0.0035 0.0069 0.0143 0.0319 0.0406 0.1144 0.0666 0.2174 0.0676 0.0945 0.2935 0.0827 0.3597 0.4295 0.3818 0.2844 0.3507 0.6613 0.1659 0.6167 0.4855 1.1287 0.8493 0.3174 0.4052 1.7191 1.7276 1.0830 2.3119 1.8715 1.0704 1.7895 0.5605 0.6712 2.1750 0.6368 0.7438 1.7805 0.7274 0.7364 1.0320 2.4064 2.7327 1.2244 1.3481 1.6921 0.8698 1.3171 1.1541 1.7030 1.4303 1.4386 1.4873 1.4132 3.9206 2.2503 4.9310 6.5031 3.8063 1.4884 4.0004 4.7320 5.3032 3.1426 11.4595 5.5921 7.2353 2.5058 10.9347 5.8588 5.5824 5.9593 6.1962 6.3185 6.3833 6.4130 6.4848 6.5187 7.8702 7.7616 8.8951 2.6664 16.6419 0.9579 2.0487 0.0402 4.9174 0.2315 2.6539 0.9315 11.5935 7.6606 25.9532 9.0158 2.2795 2.2913 24.5710 0.6869 0.3588 299.2984 1.4180 3.0997 1.4143 16.0250 44.9414 26.1345 0.8886 1.4759 22.7051 15.2208 6.1515 0.2601 9.1389 110.4650 1.9177 30.5028 12.5105 2.1472 2.2778 1.5366 0.8772 28.8143 13.4897 1.6305 38.2115 26.0976 24.1811 0.0661 17.9295 5.1760 14.5825 4.8870 13.2870 37.1134 102.0288 8.2610 206.6354 39.2317 121.7937 107.4538 44.1987 43.3623 202.3015 284.6639 491.3286 7.6016 143.5969 25.4950 4.9034 65.1316 255.7239 9.3146 5.6159 29.3798 5.3191 18.9229 3.3066 8.2866 7.3628 11.2047 79.3679 44.9179 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 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