Gaussian 09 GINC-KIMIK2026 CBGUSER 000144555 EM64L-G09RevD.01 19-Jul-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 216.0103999999999 0 1 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6566.inp" -scrdir="/scratch/" chk=000144555.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 000144555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 11 4 5 6 7 8 13 10 14 9 15 9 16 17 11 18 12 19 20 21 1.9003 1.2287 1.3947 1.3949 1.4585 1.3948 1.3949 1.0876 1.349 1.0874 1.395 1.0871 1.3948 1.0861 1.0861 1.4906 1.0848 1.5063 1.0928 1.0937 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 1 1 3 3 3 8 3 3 10 4 4 9 5 5 9 7 7 8 6 6 11 2 2 10 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 3 7 7 8 13 13 10 14 14 9 15 15 9 16 16 8 17 17 11 18 18 10 12 12 19 20 21 20 21 21 120.0011 122.4605 117.5384 122.1668 117.8313 120.0017 119.9969 121.0866 118.9165 124.9302 114.4673 120.6021 120.0016 121.1212 118.8772 120.0025 120.006 119.9915 119.9961 120.0142 119.9897 120.7977 121.2609 117.9402 122.2588 121.0936 116.6348 109.3075 109.1301 111.2851 109.9489 109.3346 107.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 16 6 6 18 18 2 2 2 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 1 7 1 7 8 13 8 13 10 14 10 14 9 15 9 15 9 16 9 16 11 18 11 18 8 17 8 17 7 17 7 17 2 12 2 12 19 20 21 19 20 21 -179.8605 0.004 0.1067 179.9712 -0.0031 179.9297 -179.9719 -0.0391 91.2512 -88.97 -88.7807 90.998 179.87 -0.0959 -0.0002 -179.9662 -0.0016 179.9812 -179.9358 0.0469 179.5207 -0.0704 -0.2454 -179.8365 -0.0044 -179.9924 179.9623 -0.0257 0.0053 179.9933 -179.9775 0.0105 -0.5156 -179.228 179.0887 0.3763 -77.8012 42.475 161.336 100.9274 -138.7965 -19.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3754 LenP2D= 13138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.19D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00060 0.00859 0.01839 0.01892 0.02026 0.02143 0.02155 0.02156 0.02157 0.02166 0.02168 0.02236 0.02340 0.02593 0.03416 0.06483 0.07295 0.13985 0.15443 0.15910 0.16002 0.16017 0.16035 0.16065 0.16277 0.16534 0.17680 0.20707 0.21514 0.22014 0.22638 0.23010 0.24020 0.24983 0.25312 0.28793 0.31792 0.32629 0.34190 0.34408 0.34556 0.35144 0.35168 0.35265 0.35291 0.35364 0.36523 0.39892 0.42826 0.43811 0.46020 0.47272 0.49254 0.49464 0.55690 0.84338 RFO step: Lambda=-5.03581785D-09. 1 2 3 0.00262501 0.00000399 0.00000000 0.00000262 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.72029 2.39641 2.69990 2.70295 2.77369 2.66418 2.65422 2.06882 2.58913 2.07583 2.66796 2.06628 2.67493 2.06895 2.06910 2.81964 2.07426 2.88187 2.09173 2.07943 2.09216 2.02913 2.13142 2.12264 2.11870 2.03042 2.13406 2.13254 2.06912 2.08152 2.22112 2.04530 2.01676 2.08830 2.09362 2.10126 2.09191 2.09422 2.09705 2.09042 2.08704 2.10572 2.11183 2.13618 2.03517 2.13361 2.12028 2.02929 1.93005 1.92130 1.92703 1.90927 1.86810 1.90722 -3.14118 0.00056 -0.00020 3.14154 -0.00068 3.13992 3.14153 -0.00107 3.12951 -0.01118 -0.01273 3.12976 -3.14151 0.00036 -0.00006 -3.14138 0.00029 3.14153 -3.14030 0.00094 -3.14152 -0.00174 -0.00081 3.13896 -0.00036 -3.14141 3.14095 -0.00010 0.00025 3.14130 -3.14099 0.00006 -0.00533 3.13444 3.13798 -0.00544 -2.13146 -0.01971 2.08753 1.01195 3.12370 -1.05225 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00007 0.00003 0.00001 -0.00017 0.00014 -0.00044 -0.00012 -0.00010 -0.00051 0.00016 -0.00024 -0.00358 -0.00338 -0.00386 -0.00366 0.00021 0.00019 -0.00009 -0.00011 0.00001 -0.00013 0.00043 0.00028 -0.00017 -0.00061 -0.00036 -0.00080 0.00000 0.00008 0.00001 0.00009 0.00004 -0.00004 0.00018 0.00010 -0.00036 -0.00037 0.00006 0.00005 0.00061 0.00051 0.00056 0.00062 0.00052 0.00057 -0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00001 0.00006 -0.00008 0.00000 0.00002 -0.00005 0.00007 -0.00005 0.00001 -0.00002 0.00004 -0.00006 0.00000 -0.00006 -0.00010 -0.00002 -0.00006 -0.00015 -0.00016 -0.00019 -0.00020 0.00006 0.00006 0.00000 0.00000 0.00004 0.00004 0.00008 0.00008 -0.00008 -0.00003 -0.00007 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00017 -0.00018 -0.00021 -0.00021 -0.00019 -0.00009 -0.00010 -0.00018 -0.00009 -0.00009 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00006 0.00006 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00020 0.00018 -0.00050 -0.00013 -0.00016 -0.00061 0.00014 -0.00030 -0.00373 -0.00355 -0.00405 -0.00387 0.00027 0.00025 -0.00009 -0.00010 0.00006 -0.00009 0.00050 0.00036 -0.00024 -0.00065 -0.00043 -0.00083 -0.00002 0.00008 -0.00001 0.00009 0.00004 -0.00006 0.00018 0.00008 -0.00052 -0.00054 -0.00014 -0.00016 0.00042 0.00042 0.00046 0.00044 0.00043 0.00048 3.72027 2.39637 2.69986 2.70298 2.77373 2.66418 2.65422 2.06881 2.58912 2.07584 2.66794 2.06629 2.67495 2.06896 2.06910 2.81967 2.07426 2.88186 2.09174 2.07943 2.09216 2.02915 2.13144 2.12259 2.11864 2.03048 2.13406 2.13251 2.06911 2.08156 2.22111 2.04532 2.01676 2.08830 2.09362 2.10126 2.09192 2.09424 2.09702 2.09043 2.08705 2.10570 2.11181 2.13620 2.03518 2.13361 2.12035 2.02922 1.93003 1.92132 1.92704 1.90927 1.86808 1.90724 -3.14137 0.00074 -0.00070 3.14142 -0.00084 3.13931 -3.14152 -0.00137 3.12578 -0.01473 -0.01678 3.12590 -3.14125 0.00061 -0.00015 -3.14148 0.00034 3.14144 -3.13980 0.00130 3.14142 -0.00239 -0.00124 3.13813 -0.00039 -3.14134 3.14094 -0.00001 0.00029 3.14124 -3.14080 0.00014 -0.00585 3.13390 3.13784 -0.00560 -2.13103 -0.01929 2.08799 1.01239 3.12413 -1.05178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009668 0.002625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.664446e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 4 11 4 5 6 7 8 13 10 14 9 15 9 16 17 11 18 12 19 20 21 1.9687 1.2681 1.4287 1.4303 1.4678 1.4098 1.4046 1.0948 1.3701 1.0985 1.4118 1.0934 1.4155 1.0948 1.0949 1.4921 1.0977 1.525 1.1069 1.1004 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 1 1 3 3 3 8 3 3 10 4 4 9 5 5 9 7 7 8 6 6 11 2 2 10 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 3 7 7 8 13 13 10 14 14 9 15 15 9 16 16 8 17 17 11 18 18 10 12 12 19 20 21 20 21 21 116.2605 122.1213 121.6182 121.3924 116.3348 122.2729 122.1856 118.5521 119.2623 127.2609 117.1871 115.5519 119.6509 119.9558 120.3933 119.8577 119.9901 120.1521 119.7723 119.5787 120.649 120.999 122.3943 116.6066 122.2467 121.4832 116.27 110.5837 110.0826 110.4107 109.3931 107.0342 109.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 16 6 6 18 18 2 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 1 7 1 7 8 13 8 13 10 14 10 14 9 15 9 15 9 16 9 16 11 18 11 18 8 17 8 17 7 17 7 17 2 12 2 12 19 20 21 19 20 -179.9761 0.0323 -0.0112 179.9971 -0.0387 179.904 -180.0038 -0.0611 179.3076 -0.6407 -0.7294 179.3223 -179.9955 0.0204 -0.0034 -179.9876 0.0164 179.9962 -179.926 0.0538 180.0043 -0.0998 -0.0467 179.8492 -0.0208 -179.9898 179.9633 -0.0057 0.0145 179.9832 -179.9653 0.0034 -0.3052 179.59 179.7931 -0.3117 -122.1235 -1.129 119.6065 57.9804 178.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.0103999999999 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.142172 0.000000 2.894606 4.297676 0.000000 1.900330 5.187746 1.394749 0.000000 4.191423 5.088246 1.394924 2.415941 0.000000 3.211584 2.839664 1.458494 2.501229 2.440140 0.000000 2.834033 6.540308 2.415855 1.394815 2.789678 3.769892 0.000000 4.689230 6.461763 2.416032 2.789713 1.394913 3.729729 2.415934 0.000000 4.149879 7.085012 2.789746 2.416044 2.415963 4.247355 1.394969 1.394766 0.000000 3.798963 2.384685 2.490013 3.397409 3.311395 1.349012 4.652908 4.590572 5.139610 0.000000 4.785622 1.228705 3.849394 4.733453 4.634631 2.469991 6.054346 5.977497 6.581664 1.490600 0.000000 5.801206 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0.13588 -0.11061 -0.05975 -0.00813 -0.01158 -0.01326 0.01533 -0.14103 -0.01376 0.03286 0.00211 -0.00391 0.01506 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21284 0.79604 1.32044 0.99923 1.35631 0.47114 0.21283 0.53824 0.02270 0.01592 0.02032 1.13248 0.85921 0.97561 0.84597 1.32359 0.96122 1.10732 0.42780 0.34330 0.21951 1.17428 0.81385 0.75736 0.37201 0.92190 0.92083 0.79763 -0.09773 -0.27036 0.16423 1.17442 0.81384 0.73760 0.75121 0.92300 0.81032 0.84043 0.13524 -0.04001 0.28322 1.17436 0.81400 0.75439 0.52663 0.92683 0.92829 0.77663 0.08866 0.14520 0.23423 1.17441 0.81388 0.76248 0.52954 0.92432 0.70596 0.97071 0.01767 0.20919 0.14699 1.17436 0.81403 0.75718 0.49578 0.90849 0.94777 0.77479 0.00285 0.09633 0.21309 1.17438 0.81413 0.75674 0.50376 0.91924 0.94343 0.76277 0.00358 0.11938 0.22744 1.17438 0.81413 0.75695 0.51317 0.94264 0.91475 0.76826 0.15614 -0.03736 0.23264 1.17443 0.81399 0.76268 0.49030 0.90288 0.77050 0.94144 0.03181 0.25199 0.12791 1.17460 0.81394 0.79706 0.30845 0.93273 0.66975 0.87815 0.07267 0.16036 0.00022 1.17416 0.81427 0.73032 0.69553 0.91992 0.93497 0.90483 0.19067 0.23326 0.17625 0.51717 0.22317 0.51152 0.20039 0.51601 0.22989 0.51946 0.24020 0.51884 0.23907 0.51805 0.23373 0.50709 0.24171 0.50776 0.23753 0.51395 0.25959 -2.1565 1.8324 -2.5218 3.7905 -74.8285 -76.2676 -82.4228 -0.7790 -8.5469 0.3822 3.0111 1.5720 -4.5832 -0.7790 -8.5469 0.3822 -39.2020 78.8509 4.6479 0.6156 28.6126 -43.5614 3.9510 23.0714 2.9405 -2.0924 -2708.4185 -944.7008 -245.4020 -56.2233 -76.9391 -80.4691 6.8758 12.7396 3.5129 -599.5530 -576.5080 -219.1646 -0.2390 11.5169 -15.2717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040527 0.000000 2.974440 4.341289 0.000000 1.968694 5.192563 1.428727 0.000000 4.279105 5.283215 1.430338 2.428063 0.000000 3.264090 2.876165 1.467776 2.534894 2.530117 0.000000 2.885458 6.582244 2.485937 1.409821 2.815823 3.834436 0.000000 4.778998 6.649153 2.481706 2.812162 1.404554 3.825890 2.445730 0.000000 4.223513 7.210745 2.871204 2.439305 2.440502 4.338972 1.411822 1.415512 0.000000 4.609948 2.419432 2.542967 3.825845 3.049870 1.370108 5.026072 4.453922 5.279933 0.000000 5.349700 1.268128 3.892648 5.018243 4.539663 2.491839 6.323598 5.942643 6.714492 1.492087 0.000000 6.854071 2.440042 5.105358 6.360164 5.442333 3.835853 7.588070 6.825932 7.789515 2.562470 1.525019 0.000000 5.150006 5.127191 2.177442 3.422957 1.094772 2.738299 3.910571 2.162069 3.428845 2.724697 4.174270 4.806262 0.000000 2.721709 2.486983 2.198721 2.739291 3.494903 1.098484 4.145937 4.678384 4.940741 2.093371 2.628195 4.135365 3.823656 0.000000 2.944757 7.313922 3.469412 2.173169 3.909226 4.706935 1.093430 3.440142 2.179651 5.973649 7.191266 8.522675 5.003984 4.830382 0.000000 5.873697 7.426018 3.467642 3.906993 2.169968 4.699145 3.439264 1.094842 2.181567 5.108293 6.593789 7.292932 2.486955 5.633399 4.348162 0.000000 5.055482 8.305085 3.966099 3.429641 3.436645 5.433873 2.172140 2.186938 1.094919 6.356401 7.801094 8.846248 4.337290 6.016803 2.505513 2.523617 0.000000 5.399534 3.360943 2.857040 4.271265 2.813985 2.166437 5.272539 4.165771 5.230579 1.097652 2.213182 2.686557 2.121739 3.097221 6.305613 4.608436 6.249659 0.000000 7.246426 3.173832 5.265996 6.578945 5.417030 4.138003 7.726602 6.752011 7.802165 2.832348 2.176659 1.106895 4.677835 4.582241 8.700402 7.119583 8.826323 2.680831 0.000000 7.440682 2.565674 6.009298 7.180396 6.469462 4.648314 8.468342 7.864655 8.769174 3.491949 2.165403 1.100385 5.883415 4.738431 9.353532 8.369798 9.840155 3.762039 1.801371 0.000000 7.231993 3.158692 5.278206 6.581570 5.445260 4.144154 7.733658 6.780269 7.820273 2.846654 2.174635 1.107122 4.719247 4.577288 8.702308 7.155960 8.845632 2.711585 1.780145 1.800250 0.000000 0.8634911 0.4047250 0.2760506 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3743 LenP2D= 13047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.10D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -474.184435562765 -474.195862018129 -0.011426455365 -474.333779868725 -0.137917850595 -474.380243507436 -0.046463638711 -474.411047481362 -0.030803973926 -474.412593329151 -0.001545847789 -474.412883530439 -0.000290201288 -474.412914167335 -0.000030636896 -474.412918447902 -0.000004280567 -474.412918667348 -0.000000219446 -474.412918694686 -0.000000027338 -474.412918698152 -0.000000003466 -474.412918698399 -0.000000000247 -474.412918698430 -0.000000000031 -474.412918698440 -0.000000000011 -474.412918698 15 4.638663921517e+02 -2.276559813889e+03 7.495381632643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.48436684e-01 7.20934541e-01 -9.92140776e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011215319 -0.019018119 0.001083437 0.014577832 -0.005009213 0.051140648 0.012344914 0.000245916 -0.002825402 -0.012526512 0.004146022 -0.001167014 -0.008179124 0.013039228 -0.000529035 0.003564210 -0.004795301 0.005928964 -0.011387354 -0.008727638 -0.002550524 -0.005301448 0.011449528 0.000072915 -0.009587810 0.002126846 -0.001786432 0.006499146 0.002271150 0.001743688 -0.014192365 0.005132924 -0.037664929 -0.001566103 -0.008044490 -0.006355301 0.005876294 0.001611924 0.001141086 0.009970672 -0.001806612 0.007539895 -0.000870220 -0.005509489 -0.000637442 -0.002535454 0.005776878 -0.000160499 -0.006008925 -0.000578630 -0.001183079 -0.002919995 0.000034834 -0.007583702 0.005137350 0.006420355 -0.001141661 0.007582855 -0.000144292 0.002063393 -0.001693281 0.001378178 -0.007129007 0.051140648 0.010405009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.431761409710 -474.431791440501 -0.000030030791 -474.431791649447 -0.000000208946 -474.431791661011 -0.000000011564 -474.431791692190 -0.000000031178 -474.431791692284 -0.000000000094 -474.431791692536 -0.000000000253 -474.431791692545 -0.000000000009 -474.431791692549 -0.000000000004 -474.431791693 9 4.631611436588e+02 -2.254991651188e+03 7.391171669567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 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 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 -18.749213 -9.988495 -9.978639 -9.949350 -9.934577 -9.934197 -9.933632 -9.931758 -9.930398 -9.920252 -9.899510 -0.942302 -0.817264 -0.759371 -0.744903 -0.698924 -0.685714 -0.666099 -0.597137 -0.564904 -0.538786 -0.482147 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-0.23441 -0.24648 -0.11458 -0.27132 -0.04052 0.08698 -0.46335 -0.24869 -0.35210 0.04951 0.08282 0.10566 -0.00885 0.22500 -0.12044 -0.15161 -1.45809 0.03260 -0.42386 -0.18784 -0.19627 -0.20907 0.25723 -1.87983 0.49645 0.87243 -0.22447 0.11291 -0.23319 0.37384 0.64888 0.24088 -0.22714 0.11913 0.04546 -0.10805 -0.05627 -0.05184 -0.02954 -0.01093 0.05293 -0.10734 -0.03388 -0.00271 -0.00495 -0.00629 -0.00360 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21515 0.78810 1.36012 1.00535 1.29268 0.52101 0.24742 0.49747 0.02354 0.00788 0.01672 1.13255 0.85915 0.97753 0.86817 1.32950 1.04878 0.98212 0.44433 0.24629 0.33764 1.17436 0.81390 0.75596 0.42316 0.91270 0.88553 0.80683 -0.12809 -0.29704 0.10043 1.17455 0.81384 0.74389 0.74324 0.93896 0.76864 0.80407 0.13744 0.02866 0.22861 1.17439 0.81399 0.75403 0.55949 0.93666 0.89034 0.78026 0.10719 0.12998 0.21983 1.17443 0.81388 0.76220 0.55225 0.90977 0.93257 0.74845 -0.01450 0.16128 0.18999 1.17439 0.81407 0.75686 0.51932 0.91268 0.90736 0.79467 0.03366 0.07940 0.20102 1.17440 0.81412 0.75445 0.53085 0.91370 0.91164 0.78508 -0.01078 0.14945 0.21908 1.17443 0.81414 0.75908 0.52968 0.94441 0.88170 0.77117 0.14394 0.01683 0.19143 1.17440 0.81398 0.75334 0.54601 0.90571 0.90360 0.79920 0.02612 0.13291 0.23501 1.17466 0.81393 0.79249 0.34165 0.92257 0.82672 0.70114 0.06868 0.03337 0.14377 1.17421 0.81427 0.72727 0.71890 0.90986 0.91132 0.91305 0.20715 0.20596 0.20364 0.51683 0.25130 0.50447 0.21761 0.51205 0.23334 0.51470 0.24930 0.51413 0.24483 0.51610 0.26756 0.50438 0.26142 0.50609 0.23652 0.50402 0.26064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O C C C C C C C C C C H H H H H H H H H 0.024545 -0.226060 0.552273 -0.381902 -0.366155 -0.230320 -0.193424 -0.241982 -0.226809 -0.290277 0.181009 -0.785627 0.231865 0.277919 0.254616 0.236005 0.241045 0.216336 0.234200 0.257396 0.235349 0.00000 -1.04555250e+00 1.65915393e+00 -6.73337666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6575 4.2171 -1.7115 5.2703 -73.4005 -79.6205 -81.7390 7.3909 -3.9630 -2.6488 4.8529 -1.3672 -3.4856 7.3909 -3.9630 -2.6488 -23.0068 111.2322 -23.8362 -0.7982 75.1983 -21.2022 20.3891 34.8587 -10.9767 5.9658 -2849.5265 -1057.7676 -319.9242 7.5470 89.8812 -101.1315 187.9868 153.1184 220.1488 -719.7554 -577.9862 -228.3584 60.9747 59.0618 -31.9059 0 -474.4317917 5.159E-9 9.604E-6 3.6079866,-1.0164999,-2.5914867,5.4949624,-2.9463718,-1.9693146 C01 [X(C10H9Br1O1)] -1.0455525 1.6591539 -0.6733377 @ 0.000002500 -0.000000165 -0.000015052 -0.000013828 0.000018404 -0.000010620 -0.000025278 -0.000019486 0.000008449 0.000001828 0.000007333 -0.000002488 0.000002977 0.000016396 -0.000010062 0.000018166 -0.000005774 -0.000005132 -0.000000962 0.000005849 -0.000010190 0.000006006 0.000003432 0.000003464 -0.000002659 -0.000003612 -0.000000784 -0.000004369 0.000006678 0.000000341 0.000024925 -0.000035274 0.000019567 -0.000003444 -0.000003722 0.000006995 0.000002629 0.000001742 0.000008965 -0.000002821 -0.000004037 -0.000003352 -0.000003150 0.000000278 -0.000008223 -0.000000199 0.000004732 0.000003289 0.000000640 0.000005173 -0.000003083 -0.000001251 0.000000391 0.000003255 -0.000001001 -0.000000502 0.000007300 -0.000000653 -0.000003179 0.000003914 -0.000000054 0.000005341 0.000003450 216.0103999999999 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144555 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-821.inp" -scrdir="/scratch/" chk=000144555-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 000144555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000060 0.000023 0.072799 0.019446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.647521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.2815747450 139 319 139 42 42 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 21 21 21 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 0 216.0103999999999 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040527 0.000000 2.974440 4.341289 0.000000 1.968695 5.192563 1.428727 0.000000 4.279105 5.283215 1.430337 2.428063 0.000000 3.264090 2.876164 1.467777 2.534894 2.530117 0.000000 2.885458 6.582245 2.485937 1.409822 2.815824 3.834436 0.000000 4.778998 6.649152 2.481706 2.812162 1.404554 3.825890 2.445730 0.000000 4.223513 7.210744 2.871203 2.439305 2.440502 4.338972 1.411822 1.415512 0.000000 4.609948 2.419432 2.542968 3.825845 3.049870 1.370109 5.026073 4.453923 5.279933 0.000000 5.349699 1.268128 3.892648 5.018242 4.539662 2.491839 6.323598 5.942642 6.714491 1.492086 0.000000 6.854070 2.440041 5.105358 6.360163 5.442333 3.835853 7.588070 6.825931 7.789515 2.562469 1.525019 0.000000 5.150005 5.127191 2.177441 3.422956 1.094771 2.738299 3.910571 2.162069 3.428845 2.724697 4.174269 4.806262 0.000000 2.721708 2.486983 2.198722 2.739291 3.494904 1.098484 4.145937 4.678385 4.940740 2.093371 2.628195 4.135365 3.823656 0.000000 2.944757 7.313922 3.469412 2.173169 3.909227 4.706936 1.093430 3.440142 2.179651 5.973650 7.191266 8.522675 5.003985 4.830382 0.000000 5.873697 7.426017 3.467641 3.906992 2.169967 4.699145 3.439264 1.094842 2.181567 5.108293 6.593788 7.292931 2.486954 5.633399 4.348163 0.000000 5.055482 8.305085 3.966098 3.429641 3.436646 5.433873 2.172140 2.186939 1.094920 6.356402 7.801093 8.846248 4.337290 6.016803 2.505513 2.523618 0.000000 5.399533 3.360943 2.857039 4.271265 2.813985 2.166436 5.272539 4.165771 5.230579 1.097652 2.213182 2.686557 2.121739 3.097221 6.305613 4.608436 6.249659 0.000000 7.246426 3.173832 5.265996 6.578944 5.417029 4.138002 7.726602 6.752011 7.802164 2.832347 2.176659 1.106895 4.677835 4.582241 8.700402 7.119582 8.826323 2.680830 0.000000 7.440681 2.565674 6.009298 7.180396 6.469462 4.648314 8.468342 7.864655 8.769174 3.491948 2.165403 1.100385 5.883415 4.738431 9.353532 8.369797 9.840155 3.762038 1.801371 0.000000 7.231992 3.158691 5.278206 6.581569 5.445260 4.144153 7.733658 6.780269 7.820273 2.846653 2.174635 1.107121 4.719246 4.577288 8.702308 7.155959 8.845632 2.711584 1.780145 1.800249 0.000000 C10H9BrO 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 0 216.0103999999999 AuxInfo=1/0/N:12,8,9,5,7,10,6,11,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8634911 0.4047251 0.2760507 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= 4005 NPrTT= 20164 LenC2= 3743 LenP2D= 13047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.10D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 136 136 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -474.218039355604 -473.602999789548 0.615039566056 -474.150667065773 -0.547667276225 -474.365694067529 -0.215027001756 -474.408891706795 -0.043197639266 -474.429483623835 -0.020591917040 -474.431381040441 -0.001897416606 -474.431655981360 -0.000274940919 -474.431772115581 -0.000116134221 -474.431786518983 -0.000014403402 -474.431791754896 -0.000005235913 -474.431792171713 -0.000000416817 -474.431792229695 -0.000000057982 -474.431792233604 -0.000000003909 -474.431792234014 -0.000000000410 -474.431792234091 -0.000000000078 -474.431792234082 0.000000000009 -474.431792234 17 4.631611686444e+02 -2.254991802133e+03 7.391172665100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 939524096 MDV= 892104331 LenX= 892104331 LenY= 892084569 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719673. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.17D-15 1.52D-09 XBig12= 6.79D+02 2.27D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.17D-15 1.52D-09 XBig12= 1.38D+02 2.67D+00. 63 vectors produced by pass 2 Test12= 6.17D-15 1.52D-09 XBig12= 7.35D-01 1.10D-01. 63 vectors produced by pass 3 Test12= 6.17D-15 1.52D-09 XBig12= 3.61D-04 2.69D-03. 44 vectors produced by pass 4 Test12= 6.17D-15 1.52D-09 XBig12= 5.18D-08 3.25D-05. 9 vectors produced by pass 5 Test12= 6.17D-15 1.52D-09 XBig12= 5.97D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 6.17D-15 1.52D-09 XBig12= 8.33D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.627 13.739 156.577 -0.016 0.126 52.385 404.990 39.030 325.379 0.234 0.547 76.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.200S 2017-07-19T01:18:57.000+02:00 -18.74921 -9.98849 -9.97864 -9.94935 -9.93458 -9.93420 -9.93363 -9.93176 -9.93040 -9.92025 -9.89951 -0.94230 -0.81726 -0.75937 -0.74490 -0.69892 -0.68571 -0.66610 -0.59714 -0.56490 -0.53879 -0.48215 -0.47738 -0.43914 -0.43098 -0.41606 -0.40073 -0.39529 -0.39241 -0.36771 -0.36680 -0.35137 -0.33889 -0.33124 -0.31994 -0.31924 -0.28977 -0.28389 -0.26062 -0.23688 -0.22122 -0.20010 -0.11641 -0.06263 -0.05552 -0.04290 0.01457 0.04492 0.05436 0.05611 0.08196 0.08888 0.09240 0.11084 0.11516 0.12118 0.13570 0.14610 0.17146 0.17884 0.18247 0.18944 0.19477 0.20842 0.23355 0.24699 0.25384 0.25657 0.26412 0.26549 0.27967 0.28662 0.30931 0.32242 0.33069 0.33286 0.33831 0.34531 0.35070 0.35087 0.36267 0.37162 0.38158 0.38811 0.40102 0.41182 0.41742 0.42689 0.43169 0.44315 0.45570 0.47077 0.50236 0.50428 0.52539 0.53390 0.54805 0.58423 0.59249 0.60751 0.62543 0.68432 0.71172 0.73031 0.75128 0.75330 0.81945 0.83178 0.87850 0.90135 0.90423 0.91680 0.95402 0.98434 1.00321 1.04571 1.08315 1.09418 1.12047 1.12427 1.20273 1.22969 1.24705 1.32810 1.39182 1.45348 1.64390 7.93030 22.26063 22.44209 22.49547 22.54194 22.57230 22.61486 22.63720 22.67010 22.73087 22.76254 41.53594 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 Br O C C C C C C C C C C H H H H H H H H H 0.024629 -0.226046 0.552312 -0.381973 -0.366279 -0.230359 -0.193367 -0.242007 -0.226801 -0.290205 0.180946 -0.785578 0.231879 0.277962 0.254593 0.236028 0.241040 0.216315 0.234191 0.257381 0.235337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C 0.024629 -0.226046 0.552312 -0.381973 -0.134401 0.047603 0.061227 -0.005979 0.014240 -0.073890 0.180946 -0.058667 0.00000 5.25894186e-01 2.00557404e+00 1.84502931e-02 2.08626776e+02 1.37392441e+01 1.56577469e+02 -1.57153188e-02 1.25931438e-01 5.23845208e+01 -6.6793 -3.5561 0.0003 0.0005 0.0005 2.5269 18.2995 72.9268 76.1069 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 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