Gaussian 09 GINC-KIMIK2064 CBGUSER 000179065 EM64L-G09RevD.01 8-Oct-2017 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 289.0396031999998 0 1 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9991.inp" -scrdir="/scratch/" chk=000179065.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179065 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 79 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 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 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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 14 14 15 15 17 17 17 9 16 13 5 7 9 10 13 17 23 11 12 9 10 13 18 14 19 15 20 16 21 16 22 24 25 26 1.8304 1.3326 1.22 1.37 1.4461 1.3907 1.3594 1.395 1.4762 1.0108 1.4062 1.406 1.398 1.4353 1.4767 1.0793 1.3949 1.0923 1.3953 1.0935 1.3997 1.0907 1.399 1.0909 1.1022 1.1023 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 13 13 17 4 4 11 9 9 10 1 1 4 5 5 8 7 7 14 7 7 15 3 3 6 11 11 16 12 12 16 2 2 14 6 6 6 24 24 25 4 4 4 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 17 17 17 7 9 9 10 17 23 23 11 12 12 10 13 13 4 8 8 8 18 18 14 19 19 15 20 20 6 8 8 16 21 21 16 22 22 14 15 15 24 25 26 25 26 26 120.4864 110.8705 128.6385 106.4252 120.5844 122.4586 116.8173 119.4173 118.8311 121.7473 105.1278 126.0602 128.759 118.2324 134.5031 107.2519 110.3187 122.3625 127.3095 119.2018 120.7453 120.052 119.2815 120.2395 120.4776 121.5501 123.9879 114.4619 118.2935 120.5422 121.1638 118.2186 120.5383 121.2431 118.3442 118.409 123.2466 111.0193 110.5957 110.3711 109.1998 107.7269 107.8265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 9 9 5 5 7 7 4 4 17 17 23 23 13 13 13 23 23 23 4 4 12 12 4 4 11 11 10 10 13 13 9 9 13 13 9 9 10 10 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 22 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 7 7 7 7 9 9 9 9 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 10 11 12 11 12 1 8 1 8 8 18 3 8 3 8 24 25 26 24 25 26 14 19 14 19 15 20 15 20 1 4 1 4 5 18 5 18 3 6 3 6 16 21 16 21 16 22 16 22 2 15 2 15 2 14 2 14 -179.938 -0.6538 -123.395 55.8639 57.4613 -123.2799 -178.0691 0.8244 1.1412 -179.9653 0.2326 179.1971 0.0002 -179.8746 -175.5648 4.5604 -116.6781 121.9388 2.7038 59.1293 -62.2538 178.5111 -179.5125 0.8371 1.251 -178.3993 179.8266 -0.6139 -0.9326 178.6269 177.9966 -0.6366 0.4586 -178.1746 0.2577 -178.6426 177.7054 -1.195 35.6427 -144.486 -141.309 38.5623 -0.6874 179.5953 178.9654 -0.7519 0.0669 -179.9685 -179.4915 0.4731 -179.9946 -0.167 -0.2791 179.5486 -179.6902 0.4822 0.3455 -179.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7140 NPrTT= 36684 LenC2= 6223 LenP2D= 20843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 6.16D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00656 0.00864 0.01126 0.01497 0.01602 0.01740 0.01777 0.01812 0.01995 0.02057 0.02084 0.02094 0.02107 0.02120 0.02128 0.02132 0.02145 0.04346 0.04747 0.05217 0.07142 0.07640 0.14371 0.15729 0.15888 0.15999 0.16001 0.16007 0.16022 0.16081 0.16226 0.17842 0.21487 0.22002 0.22114 0.23268 0.23708 0.23991 0.24778 0.24851 0.25002 0.25126 0.25358 0.28624 0.31463 0.32644 0.33439 0.33455 0.34418 0.34588 0.34716 0.34763 0.34784 0.35012 0.36153 0.38285 0.39494 0.40110 0.41834 0.42383 0.45015 0.45193 0.45769 0.45898 0.45941 0.46452 0.46750 0.48503 0.52520 0.54321 0.87617 RFO step: Lambda=-1.95280242D-07. 1 2 3 0.00143343 0.00000211 0.00000000 0.00000118 0.00000005 0.00000005 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 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 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 3.61847 2.65876 2.39927 2.65997 2.71649 2.63095 2.56969 2.63066 2.77131 1.92845 2.67347 2.67518 2.66431 2.70795 2.81774 2.05869 2.66580 2.06449 2.66242 2.06488 2.65524 2.06608 2.65732 2.06607 2.08997 2.08941 2.08188 2.05892 1.93739 2.28634 1.82077 2.12798 2.07729 2.07461 2.11230 2.06305 2.10712 1.81858 2.22410 2.23966 2.16123 2.24057 1.87978 1.96793 2.06884 2.24561 2.08951 2.10439 2.08915 2.09206 2.08173 2.10935 2.13640 2.15221 1.99452 2.06784 2.11847 2.09678 2.06603 2.11983 2.09733 2.06980 2.06994 2.14341 1.94524 1.94108 1.87433 1.90196 1.89640 1.90382 -3.13202 -0.02172 -2.39509 0.70605 0.78522 -2.39682 -3.06032 0.02496 0.04464 3.12992 0.01050 3.11283 0.02776 -3.10292 -3.02554 0.12696 -2.01715 2.13982 0.05801 1.03628 -1.08993 3.11144 3.13147 0.00778 0.03135 -3.09235 -3.12295 0.00877 -0.02168 3.11004 3.06478 -0.01714 -0.03543 -3.11735 0.00400 -3.09341 3.10371 0.00630 0.40004 -2.75258 -2.69042 0.44015 -0.01758 3.13926 3.10627 -0.02007 -0.00139 -3.13873 -3.13295 0.01289 -3.13938 -0.00570 -0.01284 3.12083 -3.13427 0.01524 0.00312 -3.13055 -0.00002 0.00006 0.00013 -0.00005 -0.00007 -0.00005 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00011 -0.00007 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00006 0.00007 -0.00001 0.00005 -0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00007 0.00005 0.00003 -0.00009 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00008 0.00026 0.00022 0.00030 0.00026 0.00007 0.00016 0.00003 0.00013 -0.00004 0.00010 -0.00005 0.00011 -0.00018 -0.00002 0.00002 0.00004 0.00003 0.00015 0.00016 0.00015 -0.00003 -0.00006 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00001 -0.00008 -0.00018 -0.00008 -0.00018 0.00014 -0.00002 0.00014 -0.00002 -0.00015 -0.00031 -0.00015 -0.00031 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00010 0.00001 0.00020 -0.00017 -0.00019 -0.00003 0.00002 -0.00012 -0.00009 -0.00001 -0.00003 -0.00001 0.00005 0.00010 0.00010 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00018 0.00027 -0.00045 -0.00026 0.00001 -0.00014 0.00016 -0.00014 0.00012 0.00003 -0.00015 -0.00008 0.00027 -0.00025 0.00033 -0.00007 0.00021 -0.00044 0.00021 0.00000 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00016 -0.00009 0.00025 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00002 -0.00001 0.00006 0.00002 -0.00009 -0.00004 -0.00001 0.00007 -0.00032 -0.00030 -0.00055 -0.00018 -0.00060 -0.00023 -0.00008 0.00000 -0.00003 0.00005 0.00049 0.00020 -0.00002 0.00005 -0.00047 -0.00041 0.00059 0.00059 0.00056 0.00103 0.00103 0.00100 0.00019 -0.00005 -0.00019 -0.00043 -0.00007 -0.00019 0.00029 0.00017 0.00034 0.00028 -0.00047 -0.00054 -0.00049 -0.00015 0.00032 0.00067 -0.00208 -0.00215 -0.00308 -0.00315 0.00004 -0.00001 0.00027 0.00023 -0.00023 -0.00014 -0.00011 -0.00002 0.00008 0.00002 0.00012 0.00007 0.00002 0.00007 -0.00006 -0.00001 0.00017 -0.00001 0.00025 -0.00021 -0.00021 -0.00001 0.00003 -0.00014 -0.00010 0.00000 -0.00003 0.00000 0.00007 0.00009 0.00013 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00004 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00028 0.00023 -0.00051 -0.00020 0.00004 -0.00023 0.00023 -0.00015 0.00015 0.00001 -0.00015 -0.00013 0.00031 -0.00027 0.00034 -0.00006 0.00018 -0.00043 0.00024 0.00001 -0.00005 0.00005 -0.00001 0.00005 -0.00005 -0.00013 -0.00011 0.00025 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00007 0.00006 -0.00001 -0.00005 0.00007 0.00002 -0.00012 -0.00005 0.00001 0.00008 -0.00036 -0.00037 -0.00029 0.00004 -0.00030 0.00003 -0.00001 0.00017 0.00000 0.00018 0.00045 0.00030 -0.00007 0.00016 -0.00065 -0.00043 0.00061 0.00063 0.00059 0.00118 0.00119 0.00115 0.00015 -0.00011 -0.00018 -0.00045 -0.00003 -0.00014 0.00029 0.00019 0.00027 0.00010 -0.00055 -0.00072 -0.00035 -0.00017 0.00046 0.00065 -0.00223 -0.00246 -0.00323 -0.00346 0.00001 -0.00001 0.00026 0.00024 -0.00022 -0.00013 -0.00011 -0.00002 0.00007 0.00007 0.00009 0.00009 0.00004 0.00004 -0.00005 -0.00005 3.61864 2.65875 2.39951 2.65977 2.71629 2.63093 2.56973 2.63052 2.77121 1.92845 2.67343 2.67518 2.66438 2.70803 2.81787 2.05870 2.66580 2.06453 2.66240 2.06491 2.65527 2.06609 2.65737 2.06608 2.08997 2.08941 2.08188 2.05920 1.93762 2.28583 1.82057 2.12802 2.07706 2.07484 2.11215 2.06320 2.10713 1.81843 2.22397 2.23997 2.16096 2.24091 1.87972 1.96811 2.06841 2.24585 2.08952 2.10433 2.08920 2.09206 2.08179 2.10930 2.13626 2.15210 1.99477 2.06785 2.11846 2.09677 2.06605 2.11987 2.09726 2.06986 2.06993 2.14336 1.94531 1.94110 1.87421 1.90190 1.89642 1.90391 -3.13238 -0.02210 -2.39538 0.70609 0.78492 -2.39679 -3.06033 0.02513 0.04464 3.13010 0.01094 3.11312 0.02769 -3.10276 -3.02620 0.12653 -2.01654 2.14044 0.05860 1.03746 -1.08874 3.11260 3.13163 0.00767 0.03116 -3.09279 -3.12298 0.00863 -0.02139 3.11023 3.06505 -0.01703 -0.03599 -3.11807 0.00365 -3.09358 3.10417 0.00695 0.39780 -2.75504 -2.69365 0.43669 -0.01757 3.13925 3.10654 -0.01983 -0.00161 -3.13885 -3.13306 0.01288 -3.13931 -0.00564 -0.01275 3.12092 -3.13423 0.01528 0.00307 -3.13060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.006832 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913113e-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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 14 14 15 15 17 17 17 9 16 13 5 7 9 10 13 17 23 11 12 9 10 13 18 14 19 15 20 16 21 16 22 24 25 26 1.9148 1.407 1.2696 1.4076 1.4375 1.3922 1.3598 1.3921 1.4665 1.0205 1.4147 1.4156 1.4099 1.433 1.4911 1.0894 1.4107 1.0925 1.4089 1.0927 1.4051 1.0933 1.4062 1.0933 1.106 1.1057 1.1017 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 7 4 13 13 17 4 4 11 9 9 10 1 1 4 5 5 8 7 7 14 7 7 15 3 3 6 11 11 16 12 12 16 2 2 14 6 6 6 24 24 25 4 4 4 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 17 17 17 7 9 9 10 17 23 23 11 12 12 10 13 13 4 8 8 8 18 18 14 19 19 15 20 20 6 8 8 16 21 21 16 22 22 14 15 15 24 25 26 25 26 26 117.9676 111.004 130.9977 104.3225 121.9244 119.02 118.8664 121.026 118.204 120.7288 104.197 127.4317 128.3232 123.8293 128.3752 107.7037 112.7543 118.5357 128.6641 119.7201 120.5725 119.6995 119.8663 119.2746 120.8567 122.4065 123.3125 114.2778 118.4785 121.3794 120.1364 118.3745 121.4571 120.168 118.591 118.5991 122.8084 111.454 111.2159 107.3914 108.974 108.656 109.0811 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 9 5 5 9 9 5 5 7 7 4 4 17 17 23 23 13 13 13 23 23 23 4 4 12 12 4 4 11 11 10 10 13 13 9 9 13 13 9 9 10 10 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 7 7 7 7 9 9 9 9 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 10 11 12 11 12 1 8 1 8 8 18 3 8 3 8 24 25 26 24 25 26 14 19 14 19 15 20 15 20 1 4 1 4 5 18 5 18 3 6 3 6 16 21 16 21 16 22 16 22 2 15 2 15 2 14 2 -179.4514 -1.2447 -137.2287 40.4538 44.9897 -137.3278 -175.3434 1.43 2.5579 179.3313 0.6014 178.3517 1.5907 -177.7842 -173.3508 7.2743 -115.5744 122.6026 3.3236 59.3746 -62.4485 178.2726 179.4201 0.4457 1.7961 -177.1783 -178.9318 0.5026 -1.2422 178.1922 175.5991 -0.9818 -2.0303 -178.6111 0.2292 -177.2395 177.8296 0.3609 22.9203 -157.7112 -154.1497 25.2187 -1.0073 179.8665 177.9762 -1.15 -0.0795 -179.8359 -179.5048 0.7388 -179.8731 -0.3268 -0.7356 178.8106 -179.5807 0.8731 0.179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.0396031999998 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.312074 0.000000 3.466775 9.400032 0.000000 2.773645 5.523212 4.334498 0.000000 3.987373 6.329518 4.627618 1.369983 0.000000 4.788221 10.050305 2.283728 4.597337 4.335243 0.000000 3.196426 4.077123 5.578423 1.446112 2.445056 6.011932 0.000000 2.982021 7.714816 2.383924 2.245426 2.294168 2.415134 3.661933 0.000000 1.830432 6.483010 3.054899 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0.00286 0.00774 0.00046 -0.00539 -0.02536 -0.01463 0.01183 -0.02616 0.00659 0.01433 0.07342 -0.01577 -0.02860 0.02843 -0.00703 0.03009 -0.01874 0.01677 0.03532 -0.07706 -0.00895 -0.05162 -0.00100 0.00169 0.05157 0.01847 -0.04091 -0.04439 0.28987 0.16920 -0.02626 -0.13139 0.14396 0.06154 -0.01421 -0.09028 -0.21423 0.01270 0.08611 0.12537 0.02291 -0.07703 0.46993 0.30548 0.40414 -1.08581 0.30378 -0.01861 -0.05860 0.11404 -0.01448 0.25497 -0.04175 0.42664 0.02539 -0.01878 -0.03662 0.04738 0.00337 0.01048 0.00397 0.00879 0.00055 0.02101 0.00120 -0.00707 -0.00115 -0.00132 -0.00003 0.00310 -0.00019 0.00295 0.00797 0.00190 0.00260 0.00014 0.00000 -0.00017 0.00005 -0.00001 -0.00080 -0.00001 -0.00067 -0.00014 -0.00003 0.00022 -0.00001 -0.00001 -0.00001 -0.00001 0.00048 0.00376 0.00002 0.00012 0.00726 -0.00769 -0.00085 0.00055 0.00006 0.00222 -0.00064 0.00252 0.01207 0.00765 -0.00102 0.00729 0.00424 0.00071 0.00087 0.00427 -0.00843 -0.00654 -0.00181 -0.00917 0.02795 0.00065 0.03900 0.03477 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-0.21022 0.26501 -0.05346 0.03287 -0.06755 0.02709 -0.01043 0.03690 0.01432 -0.02401 -0.03698 -0.00289 0.04511 -0.00506 -0.01320 -0.00076 -0.16622 -0.01063 0.05079 0.00397 0.00512 0.00109 -0.01115 0.00123 0.01135 0.04292 0.01329 0.01038 -0.00017 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21291 0.80515 1.37118 1.00013 1.31371 0.45969 0.20626 0.46589 0.01955 0.01329 0.01551 1.13092 0.86136 1.02436 0.90505 1.13135 1.41092 1.40610 0.31561 0.48575 0.49205 1.13243 0.85926 0.96927 0.84576 1.28931 1.04640 1.07858 0.43063 0.30465 0.27469 1.15925 0.83090 0.83563 0.72104 0.99164 0.95569 1.11516 0.12039 0.12402 0.37875 1.16000 0.83008 0.90559 0.81244 0.99937 0.92689 0.91397 0.08775 0.12569 0.27439 1.15917 0.83121 0.82510 0.70084 0.95639 1.11756 1.03367 0.12322 0.40507 0.24217 1.17432 0.81411 0.76143 0.31198 0.79054 0.91988 0.88405 -0.12011 -0.03792 0.01139 1.17424 0.81402 0.74949 0.41916 0.90708 0.88782 0.85717 -0.10989 -0.15255 0.19722 1.17434 0.81404 0.73997 0.71229 0.88227 0.82141 0.87762 0.13814 -0.06898 0.21060 1.17434 0.81415 0.76303 0.52627 0.86116 0.92668 0.82699 0.14122 0.16650 0.23637 1.17437 0.81404 0.75640 0.52010 0.92968 0.87269 0.82189 0.06492 0.16607 0.18703 1.17438 0.81405 0.75741 0.53510 0.92110 0.88486 0.81535 0.07528 0.17379 0.18097 1.17444 0.81398 0.78971 0.21595 0.89634 0.80439 0.82952 0.08171 0.12738 0.07082 1.17431 0.81415 0.75027 0.53942 0.92022 0.88707 0.84088 0.06595 0.17898 0.19853 1.17431 0.81415 0.75065 0.53817 0.93130 0.87438 0.84119 0.08941 0.14966 0.20747 1.17445 0.81399 0.78701 0.27032 0.71060 0.92395 0.88955 0.02254 -0.00483 0.07760 1.17424 0.81446 0.73064 0.69516 0.77681 0.94166 0.97097 0.08476 0.19875 0.22680 0.51544 0.20690 0.51336 0.20693 0.51020 0.22038 0.51033 0.22578 0.51001 0.22559 0.50040 0.18956 0.51275 0.25997 0.51286 0.25987 0.49961 0.22380 -0.6068 0.8792 -2.6641 2.8703 -99.7996 -104.0137 -106.4803 -8.1083 14.3041 6.6034 3.6316 -0.5825 -3.0491 -8.1083 14.3041 6.6034 -104.0322 47.3991 -15.6148 23.7453 60.3307 -54.9323 20.5546 21.3644 -2.0365 13.3799 -6170.3385 -879.6275 -384.2117 -28.2803 178.5227 -50.7857 72.5990 -27.1635 78.0901 -1158.0305 -1098.4607 -201.4017 87.8016 2.8404 -24.0947 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 0 289.0396031999998 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749154 0.000000 3.280367 9.605107 0.000000 2.927990 5.626137 4.384417 0.000000 4.147480 6.384916 4.727682 1.407598 0.000000 4.849201 10.243343 2.333302 4.635594 4.319148 0.000000 3.439186 4.189077 5.632802 1.437506 2.438365 6.062483 0.000000 3.001043 7.856841 2.432024 2.262726 2.325925 2.422422 3.679006 0.000000 1.914813 6.641735 3.076526 1.392237 2.307488 3.744539 2.575001 1.409890 0.000000 4.128534 7.648767 3.742221 2.185740 1.359823 3.001241 3.541294 1.432984 2.243265 0.000000 3.417793 3.700776 6.149629 2.482811 3.635798 6.781697 1.414738 4.475987 3.202921 4.603381 0.000000 4.637322 3.699104 6.642129 2.448266 2.897609 6.959019 1.415646 4.614756 3.702436 4.165095 2.460135 0.000000 3.519557 9.231033 1.269637 3.715655 3.766627 1.392084 5.095041 1.491082 2.601286 2.631859 5.758833 6.061285 0.000000 4.588148 2.417832 7.498043 3.766661 4.798412 8.185690 2.443429 5.858062 4.574316 5.894410 1.410683 2.837733 7.152543 0.000000 5.563373 2.418882 7.910245 3.743492 4.261532 8.332457 2.444473 5.964831 4.939201 5.555457 2.840267 1.408890 7.399313 2.468359 0.000000 5.507643 1.406955 8.248418 4.219218 5.014745 8.838279 2.782137 6.452317 5.255256 6.256563 2.419626 2.417724 7.836230 1.405091 1.406194 0.000000 5.871341 11.644842 2.853422 6.057012 5.778045 1.466516 7.475012 3.809183 5.059540 4.448253 8.135639 8.387825 2.499535 9.543874 9.759588 10.242802 0.000000 5.164562 8.491818 4.253252 3.217389 2.109810 2.949801 4.496335 2.278352 3.311047 1.089414 5.605326 4.941832 3.054937 6.854379 6.318323 7.124165 4.283644 0.000000 2.951595 4.583930 5.720812 2.726943 3.942904 6.423413 2.183400 4.285736 3.027210 4.659680 1.092479 3.450849 5.404619 2.170405 3.932314 3.412202 7.701913 5.687838 0.000000 5.083367 4.595008 6.595296 2.648011 2.628481 6.725814 2.170446 4.512491 3.881320 3.839194 3.442185 1.092689 5.934144 3.930146 2.181310 3.418864 8.141142 4.449149 4.343246 0.000000 5.044149 2.643285 8.098422 4.666800 5.751367 8.879034 3.444433 6.625168 5.312608 6.777869 2.188966 3.930740 7.833539 1.093323 3.449887 2.170756 10.189836 7.757010 2.521367 5.023208 0.000000 6.542376 2.645058 8.758344 4.633904 4.954354 9.115760 3.445690 6.790039 5.857513 6.255445 3.933304 2.188153 8.225483 3.449980 1.093315 2.172080 10.542438 6.912524 5.025244 2.539913 4.337586 0.000000 5.286248 10.088483 3.230779 4.521646 3.952017 1.020491 5.934646 2.547262 3.898839 2.646802 6.710519 6.762050 2.087490 8.094378 8.134716 8.688988 2.153384 2.353038 6.412083 6.484990 8.819114 8.885045 0.000000 6.371891 12.127490 3.565673 6.608336 6.343584 2.135478 7.998959 4.436402 5.623303 5.053082 8.538418 8.996621 3.209802 9.946909 10.342547 10.735523 1.105963 4.882445 8.004003 8.823570 10.519664 11.170254 2.551075 0.000000 6.720815 12.275548 3.649956 6.652523 6.194863 2.132309 8.087872 4.436021 5.769363 4.835844 8.878383 8.868194 3.247336 10.276063 10.266243 10.869080 1.105667 4.452737 8.538662 8.494950 10.988535 10.972099 2.564221 1.800231 0.000000 5.574909 11.737777 2.359285 6.251452 6.184470 2.080914 7.626324 4.009452 5.096676 4.910317 8.218040 8.579191 2.536111 9.611245 9.923220 10.350708 1.101686 4.926269 7.747374 8.384497 10.217881 10.727923 3.003218 1.793426 1.797948 0.000000 0.8361269 0.1825083 0.1547934 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7140 NPrTT= 36684 LenC2= 6195 LenP2D= 20718. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 6.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 183 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -776.024557114725 -775.375319478640 0.649237636085 -776.001343968340 -0.626024489699 -776.264388371287 -0.263044402948 -776.278679152983 -0.014290781696 -776.286884557450 -0.008205404467 -776.288855579549 -0.001971022099 -776.289302396039 -0.000446816490 -776.289488624967 -0.000186228927 -776.289500934679 -0.000012309712 -776.289509915628 -0.000008980949 -776.289510758021 -0.000000842394 -776.289510779910 -0.000000021889 -776.289510791150 -0.000000011240 -776.289510791313 -0.000000000163 -776.289510791382 -0.000000000069 -776.289510791390 -0.000000000008 -776.289510791 17 7.645684301492e+02 -3.967505203586e+03 1.347463377632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.38726835e-01 3.45891055e-01 -1.04814888e+00 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 35 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003051686 -0.038311395 0.016271717 0.057694404 -0.009955585 0.002769044 -0.012721043 -0.043462557 0.054370633 0.001708147 -0.004980428 0.000443671 0.002640413 0.029850713 -0.008546354 -0.013997788 -0.006390886 0.006927947 -0.014054857 0.004561781 -0.001235473 -0.001046850 0.002562345 -0.002007065 0.005609565 0.023173057 -0.008879251 0.005576796 -0.018518467 0.004014978 -0.006630220 -0.000710151 -0.002834683 -0.008084446 0.005076854 0.001527297 0.005317265 0.036538081 -0.049047211 0.001671230 -0.004334376 -0.002723658 0.002424300 0.004098633 0.002579057 -0.037422833 0.006033320 -0.001841498 0.000357594 -0.000144584 0.003238356 -0.000138521 0.007099919 -0.001639529 -0.000783051 0.000620302 -0.000295121 -0.001417393 -0.000701637 -0.000556859 0.003179089 -0.000516663 -0.000129655 0.003067059 -0.000519535 0.000182213 0.007061583 0.004028216 -0.005418015 -0.000823180 -0.000741317 -0.002456678 -0.002077446 0.001786664 -0.000763663 0.005941869 0.003857693 -0.003950198 0.057694404 0.015365159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.305858703448 -776.305873908053 -0.000015204606 -776.305873566906 0.000000341147 -776.305874004963 -0.000000438057 -776.305874029660 -0.000000024697 -776.305874040302 -0.000000010642 -776.305874040602 -0.000000000299 -776.305874040630 -0.000000000028 -776.305874040660 -0.000000000029 -776.305874041 9 7.638774798363e+02 -3.943060622200e+03 1.335665371510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 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 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 -24.285190 -18.734211 -14.109130 -14.047692 -14.033676 -10.011962 -10.007722 -10.006726 -9.977985 -9.949941 -9.940652 -9.938594 -9.937242 -9.936669 -9.935917 -9.930376 -1.114125 -0.992300 -0.947904 -0.846938 -0.828360 -0.799643 -0.777947 -0.726757 -0.711728 -0.696746 -0.654425 -0.601101 -0.596184 -0.574398 -0.542815 -0.533938 -0.502691 -0.494932 -0.474733 -0.461259 -0.433218 -0.425318 -0.418681 -0.413739 -0.407580 -0.404073 -0.401423 -0.385354 -0.379467 -0.362956 -0.358718 -0.347864 -0.341911 -0.334479 -0.320551 -0.301140 -0.284941 -0.270500 -0.258989 -0.255697 -0.230354 -0.227724 -0.218886 -0.206252 -0.079634 -0.066683 -0.063108 -0.052325 -0.037157 0.033271 0.040130 0.042369 0.048981 0.053859 0.059520 0.071289 0.086783 0.099761 0.113019 0.121345 0.124973 0.136042 0.137142 0.142702 0.145551 0.159135 0.163989 0.173604 0.183832 0.196813 0.204740 0.222626 0.229687 0.233156 0.244153 0.258498 0.261606 0.270717 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15.954644 15.954638 15.958096 3.669486 1.897434 2.450958 2.115726 1.669420 1.244879 1.588221 1.473228 1.633968 1.850464 1.636573 1.671718 1.658827 1.656387 1.590651 1.535769 1.515671 1.853122 1.834965 1.470202 1.333403 1.369938 1.431193 1.518855 1.196881 1.778382 1.543452 1.325899 1.779220 1.617205 1.859308 1.529785 1.856263 1.576625 2.403450 0.940129 1.262525 1.603949 1.578077 1.135176 1.376688 1.705679 1.901606 2.360661 1.780087 1.409505 1.574836 1.917929 1.940555 1.749771 1.092405 1.561388 1.273585 0.790932 0.638001 1.947571 1.809056 1.536901 1.512109 1.668333 1.669003 1.379034 1.466548 1.243694 1.168174 1.539378 1.471206 1.006906 1.322218 1.680398 1.435753 1.506822 1.503919 1.724255 1.591477 1.724746 1.366763 1.416145 1.749212 1.277737 1.783327 1.313128 1.388606 1.687924 1.707937 1.650933 1.796712 1.695570 1.896477 1.796909 1.547175 1.951909 1.811578 1.800317 1.736253 2.089809 1.996780 2.029306 1.898169 2.466796 2.419141 1.492301 1.976486 1.745627 2.220497 1.890928 2.236455 2.472859 2.004292 2.127103 2.540544 2.242404 2.217901 2.722254 2.710062 2.431054 2.067307 2.173937 2.347354 2.164694 2.083017 2.174769 2.417619 2.406430 2.619354 2.778944 2.695096 2.810548 2.778784 3.070587 2.861123 2.979134 2.910333 2.898605 2.938347 2.865588 2.913072 2.880492 2.950657 2.865169 2.867632 2.568668 3.181949 2.661865 2.753333 2.803098 2.635062 2.732230 2.913660 2.709792 3.755207 3.423614 3.938816 3.466567 5.169206 6.412392 3.621407 57.403930 57.407799 57.406467 57.394726 57.407325 57.394693 57.396112 57.394364 57.396515 57.388965 57.383201 80.070522 80.087412 80.052712 105.844002 135.434612 7.638774798363D+02 PT1966.100S Sun Oct 8 08:51:33 2017 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 Br F O N N N C C C C C C C C C C C H H H H H H H H H 0.116712 -0.163470 -0.230976 -0.232462 -0.036177 -0.394406 0.490337 0.256261 -0.301698 -0.436714 -0.307196 -0.332283 0.195743 -0.369769 -0.370710 0.334823 -0.614253 0.277655 0.279705 0.269424 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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 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 -24.28519 -18.73421 -14.10913 -14.04769 -14.03368 -10.01196 -10.00772 -10.00673 -9.97799 -9.94994 -9.94065 -9.93859 -9.93724 -9.93667 -9.93592 -9.93038 -1.11412 -0.99230 -0.94790 -0.84694 -0.82836 -0.79964 -0.77795 -0.72676 -0.71173 -0.69675 -0.65443 -0.60110 -0.59618 -0.57440 -0.54282 -0.53394 -0.50269 -0.49493 -0.47473 -0.46126 -0.43322 -0.42532 -0.41868 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-0.11808 0.13838 0.07470 0.09129 -0.24905 0.16765 -0.29535 -0.77795 -0.67959 -0.11153 -0.35734 -0.05590 0.66315 -0.38357 -0.41179 0.16638 -0.33442 0.07056 0.09332 0.23842 0.24703 -0.09081 -0.71379 -0.41012 -0.42346 2.40279 -0.24357 0.05355 -0.00026 0.16252 -0.17749 0.02625 0.09600 0.06306 -0.04848 -0.02170 -0.05009 -0.00210 0.01383 -0.00723 -0.01418 -0.00048 -0.15583 -0.00258 0.08164 -0.00567 0.00977 0.00021 -0.01372 -0.00167 0.03867 -0.01704 0.02748 0.00980 -0.00013 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21639 0.79542 1.39421 0.94210 1.31707 0.48752 0.19296 0.48931 0.01913 0.01125 0.01603 1.13099 0.86132 1.02631 0.91672 1.09665 1.41840 1.40095 0.34489 0.49828 0.50463 1.13252 0.85918 0.97249 0.86857 1.29323 1.02994 1.05161 0.44814 0.27645 0.33435 1.15928 0.83089 0.83513 0.74398 0.99112 0.93809 1.11891 0.12556 0.09881 0.39333 1.16012 0.82994 0.91464 0.83043 0.99113 0.89770 0.91830 0.08197 0.11956 0.29043 1.15916 0.83122 0.82430 0.70147 0.95616 1.06430 1.08704 0.10722 0.31671 0.33798 1.17433 0.81414 0.76307 0.30800 0.79117 0.93412 0.86439 -0.11368 -0.10829 0.08135 1.17426 0.81404 0.74895 0.42996 0.90340 0.88377 0.85350 -0.10720 -0.18791 0.22181 1.17443 0.81408 0.73678 0.73858 0.87321 0.79518 0.86265 0.14386 -0.06680 0.20951 1.17434 0.81414 0.76323 0.53020 0.86400 0.93370 0.81354 0.12269 0.16223 0.23793 1.17438 0.81407 0.75513 0.53104 0.92131 0.89493 0.80057 0.08128 0.14524 0.20453 1.17438 0.81407 0.75650 0.54649 0.91767 0.90644 0.78929 0.07095 0.15540 0.20298 1.17451 0.81402 0.78780 0.23971 0.88428 0.81997 0.79043 0.08633 0.09172 0.10919 1.17434 0.81415 0.75104 0.54779 0.91601 0.90095 0.81569 0.06563 0.15153 0.21489 1.17434 0.81415 0.75094 0.54949 0.92510 0.89256 0.81432 0.08013 0.12977 0.22243 1.17454 0.81399 0.78323 0.32370 0.67908 0.93961 0.86330 0.01609 -0.04430 0.12715 1.17423 0.81446 0.73176 0.69517 0.77008 0.95847 0.96488 0.07683 0.20701 0.21482 0.51256 0.22117 0.51212 0.21322 0.50941 0.21485 0.50862 0.22857 0.50853 0.22867 0.49734 0.19146 0.51092 0.26142 0.51110 0.26181 0.50250 0.21925 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 Br F O N N N C C C C C C C C C C C H H H H H H H H H 0.118616 -0.199146 -0.266484 -0.235099 -0.034218 -0.385557 0.491405 0.265428 -0.281472 -0.416005 -0.322463 -0.334170 0.202032 -0.352034 -0.353235 0.323619 -0.607698 0.266268 0.274658 0.275748 0.262814 0.262797 0.311196 0.227658 0.227094 0.278247 0.00000 -5.31700958e-01 7.86396170e-01 -8.75949839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3514 1.9988 -2.2264 3.2831 -103.4546 -103.3250 -107.4878 -12.6251 11.2068 5.4501 1.3012 1.4308 -2.7320 -12.6251 11.2068 5.4501 -132.3769 74.1869 -1.4349 36.2427 84.5987 -46.3056 14.5045 28.6406 -0.0890 12.6244 -6497.1507 -1019.1116 -294.5516 -198.7988 123.2493 -127.9626 72.3718 -58.7789 71.3058 -1223.6927 -1124.8909 -220.0864 82.9264 -0.2423 -42.0934 0 -776.305874 5.548E-9 4.14E-5 0.9673805,1.0637804,-2.0311609,-9.3864248,8.332012,4.0520062 C01 [X(C11H9Br1F1N3O1)] -0.531701 0.7863962 -0.8759498 @ 0.000035133 0.000018783 -0.000011955 0.000062364 -0.000001485 0.000000795 -0.000041110 -0.000103419 0.000072183 -0.000063657 0.000041209 -0.000071879 0.000073353 0.000055113 0.000044938 -0.000032507 -0.000041527 0.000036695 -0.000026915 0.000006231 -0.000002551 -0.000020033 -0.000007207 0.000061545 0.000032823 -0.000023793 0.000052461 -0.000009670 -0.000086475 -0.000059466 0.000006896 0.000005828 0.000002217 -0.000015019 -0.000035010 0.000000061 0.000016768 0.000148904 -0.000153198 0.000006987 -0.000021772 -0.000013275 0.000022698 0.000023937 0.000004289 -0.000102108 0.000008036 0.000009898 0.000027150 0.000012117 0.000009446 0.000040492 0.000015461 -0.000007083 -0.000024356 -0.000012077 0.000007388 0.000000252 0.000009380 0.000002074 -0.000002805 0.000002108 0.000004115 0.000003565 -0.000003311 -0.000008269 0.000012822 -0.000002763 0.000018766 -0.000004360 -0.000006464 0.000004146 -0.000001565 0.000001092 -0.000007959 0.000002801 -0.000002897 0.000004619 289.0396031999998 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000179065 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9BrFN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.0396031999998 0 1 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17424.inp" -scrdir="/scratch/" chk=000179065-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179065 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 79 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 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 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| 0.000150 0.000047 0.019530 0.005948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.2119000161 189 439 189 60 60 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 26 26 26 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 0 289.0396031999998 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749153 0.000000 3.280367 9.605106 0.000000 2.927990 5.626137 4.384417 0.000000 4.147480 6.384916 4.727682 1.407597 0.000000 4.849201 10.243343 2.333302 4.635594 4.319148 0.000000 3.439186 4.189077 5.632802 1.437506 2.438365 6.062484 0.000000 3.001042 7.856840 2.432024 2.262726 2.325925 2.422423 3.679006 0.000000 1.914812 6.641735 3.076526 1.392237 2.307489 3.744540 2.575002 1.409890 0.000000 4.128533 7.648767 3.742220 2.185740 1.359823 3.001241 3.541294 1.432984 2.243266 0.000000 3.417793 3.700776 6.149630 2.482811 3.635798 6.781697 1.414738 4.475987 3.202921 4.603381 0.000000 4.637321 3.699104 6.642129 2.448266 2.897609 6.959020 1.415646 4.614756 3.702437 4.165095 2.460135 0.000000 3.519557 9.231033 1.269637 3.715655 3.766627 1.392084 5.095041 1.491082 2.601286 2.631858 5.758833 6.061285 0.000000 4.588147 2.417832 7.498044 3.766662 4.798412 8.185691 2.443429 5.858061 4.574316 5.894410 1.410683 2.837733 7.152543 0.000000 5.563373 2.418881 7.910245 3.743493 4.261533 8.332458 2.444473 5.964831 4.939201 5.555458 2.840267 1.408890 7.399314 2.468359 0.000000 5.507643 1.406955 8.248419 4.219218 5.014746 8.838280 2.782138 6.452317 5.255256 6.256564 2.419626 2.417724 7.836230 1.405091 1.406194 0.000000 5.871341 11.644842 2.853422 6.057011 5.778045 1.466515 7.475012 3.809183 5.059539 4.448252 8.135638 8.387825 2.499534 9.543874 9.759588 10.242802 0.000000 5.164562 8.491818 4.253252 3.217389 2.109810 2.949801 4.496335 2.278353 3.311048 1.089414 5.605327 4.941832 3.054937 6.854380 6.318324 7.124166 4.283644 0.000000 2.951594 4.583930 5.720813 2.726943 3.942904 6.423413 2.183400 4.285736 3.027211 4.659680 1.092478 3.450848 5.404619 2.170405 3.932314 3.412202 7.701913 5.687838 0.000000 5.083367 4.595007 6.595295 2.648011 2.628480 6.725815 2.170446 4.512490 3.881320 3.839194 3.442185 1.092689 5.934144 3.930146 2.181310 3.418864 8.141142 4.449149 4.343246 0.000000 5.044149 2.643285 8.098423 4.666801 5.751367 8.879035 3.444433 6.625168 5.312609 6.777870 2.188967 3.930741 7.833539 1.093323 3.449887 2.170756 10.189836 7.757011 2.521367 5.023209 0.000000 6.542376 2.645057 8.758343 4.633904 4.954354 9.115760 3.445690 6.790038 5.857513 6.255445 3.933303 2.188153 8.225483 3.449980 1.093315 2.172080 10.542437 6.912524 5.025243 2.539913 4.337586 0.000000 5.286248 10.088483 3.230779 4.521646 3.952017 1.020491 5.934646 2.547262 3.898840 2.646802 6.710519 6.762050 2.087490 8.094379 8.134717 8.688988 2.153383 2.353038 6.412083 6.484990 8.819114 8.885045 0.000000 6.371892 12.127489 3.565674 6.608336 6.343584 2.135477 7.998959 4.436402 5.623303 5.053082 8.538418 8.996621 3.209802 9.946910 10.342547 10.735523 1.105962 4.882445 8.004004 8.823570 10.519664 11.170254 2.551074 0.000000 6.720815 12.275547 3.649956 6.652522 6.194863 2.132308 8.087872 4.436021 5.769363 4.835843 8.878383 8.868194 3.247335 10.276063 10.266243 10.869080 1.105667 4.452737 8.538662 8.494949 10.988535 10.972099 2.564220 1.800230 0.000000 5.574909 11.737776 2.359285 6.251452 6.184470 2.080914 7.626324 4.009452 5.096676 4.910316 8.218040 8.579191 2.536111 9.611245 9.923220 10.350708 1.101686 4.926269 7.747375 8.384497 10.217881 10.727923 3.003218 1.793426 1.797948 0.000000 C11H9BrFN3O 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 0 289.0396031999998 AuxInfo=1/0/N:17,14,15,11,12,10,16,7,8,9,13,1,2,6,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s11;s12;s2s14s15;s6;s10;s11;s12;s14;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8361270 0.1825083 0.1547935 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= 7140 NPrTT= 36684 LenC2= 6195 LenP2D= 20718. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 6.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -776.040921727477 -775.326097464886 0.714824262591 -776.027076549898 -0.700979085012 -776.273972711916 -0.246896162018 -776.295178759568 -0.021206047652 -776.302225591848 -0.007046832280 -776.304744178388 -0.002518586540 -776.305564059288 -0.000819880900 -776.305881718795 -0.000317659507 -776.305892652455 -0.000010933660 -776.305898709917 -0.000006057462 -776.305899366038 -0.000000656121 -776.305899428399 -0.000000062361 -776.305899446800 -0.000000018401 -776.305899447198 -0.000000000398 -776.305899447304 -0.000000000106 -776.305899447308 -0.000000000004 -776.305899447 17 7.638773899034e+02 -3.943060297733e+03 1.335665108366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757736. IVT= 128341 IEndB= 128341 NGot= 402653184 MDV= 241324854 LenX= 241324854 LenY= 241288692 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164637385. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 4.56D+02 1.34D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 1.54D+02 3.34D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.02D+00 2.05D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 7.68D-04 2.19D-03. 68 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 2.37D-07 3.90D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 1.91D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 2.45D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.698 11.397 155.638 -4.224 9.290 86.152 399.050 20.376 344.649 -7.890 20.934 153.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316.300S Sun Oct 8 08:58:44 2017 -24.28519 -18.73421 -14.10914 -14.04769 -14.03368 -10.01196 -10.00773 -10.00673 -9.97799 -9.94994 -9.94066 -9.93860 -9.93725 -9.93667 -9.93592 -9.93037 -1.11413 -0.99230 -0.94790 -0.84694 -0.82836 -0.79964 -0.77795 -0.72676 -0.71173 -0.69675 -0.65443 -0.60110 -0.59619 -0.57440 -0.54282 -0.53394 -0.50269 -0.49493 -0.47473 -0.46126 -0.43322 -0.42532 -0.41868 -0.41374 -0.40758 -0.40408 -0.40142 -0.38535 -0.37947 -0.36295 -0.35872 -0.34786 -0.34191 -0.33448 -0.32056 -0.30114 -0.28495 -0.27050 -0.25899 -0.25570 -0.23035 -0.22773 -0.21889 -0.20625 -0.07964 -0.06668 -0.06311 -0.05232 -0.03716 0.03326 0.04014 0.04236 0.04896 0.05387 0.05953 0.07129 0.08678 0.09976 0.11301 0.12134 0.12496 0.13603 0.13714 0.14270 0.14554 0.15913 0.16399 0.17355 0.18382 0.19680 0.20473 0.22263 0.22965 0.23312 0.24415 0.25849 0.26158 0.27071 0.27776 0.28809 0.29273 0.30468 0.31367 0.32099 0.32591 0.33112 0.33680 0.34347 0.34870 0.35719 0.36690 0.37292 0.37549 0.38077 0.39032 0.39915 0.40151 0.41183 0.42001 0.42968 0.43375 0.44012 0.46668 0.47078 0.47448 0.47815 0.49939 0.50508 0.50749 0.52163 0.54301 0.56592 0.57188 0.59299 0.59824 0.61781 0.62584 0.63512 0.65753 0.66301 0.68891 0.70364 0.75719 0.77887 0.79550 0.82108 0.86955 0.87282 0.87756 0.88343 0.88844 0.89265 0.89822 0.92564 0.93497 0.95288 0.96782 1.00453 1.02532 1.02727 1.04745 1.06053 1.09706 1.10945 1.13222 1.14714 1.16835 1.17383 1.20033 1.31085 1.34137 1.41821 1.43449 1.44589 1.70498 1.92654 8.53462 22.24212 22.30840 22.47339 22.53347 22.54378 22.56286 22.56927 22.58987 22.65674 22.68446 22.73995 31.45738 31.46465 31.47743 41.56596 52.98046 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 Br F O N N N C C C C C C C C C C C H H H H H H H H H 0.118629 -0.199141 -0.266443 -0.235267 -0.034207 -0.385448 0.491642 0.265475 -0.281556 -0.415929 -0.322542 -0.334181 0.201920 -0.352062 -0.353233 0.323611 -0.607754 0.266249 0.274648 0.275747 0.262810 0.262796 0.311196 0.227669 0.227101 0.278271 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 Br F O N N N C C C C C C C C C C C 0.118629 -0.199141 -0.266443 -0.235267 -0.034207 -0.074252 0.491642 0.265475 -0.281556 -0.149679 -0.047894 -0.058434 0.201920 -0.089252 -0.090438 0.323611 0.125286 0.00000 -5.16572813e-01 -9.76692075e-01 6.68644816e-01 2.45698264e+02 1.13974840e+01 1.55637653e+02 -4.22375051e+00 9.29047889e+00 8.61519044e+01 -5.1043 -0.0007 -0.0006 -0.0004 3.1560 4.4305 33.1855 37.8128 39.2720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1508 37.8032 39.2702 65.4009 100.4976 109.0490 125.8306 151.0121 190.2407 213.7934 237.0518 257.5874 289.3974 335.9346 355.6920 401.3083 414.9937 420.8738 475.4438 506.8222 545.2733 560.9527 613.6914 617.5792 639.6238 649.0061 713.0606 743.2984 777.7989 798.9183 810.1533 834.7586 844.8718 923.2013 942.7597 955.1181 962.6745 1002.4246 1031.1879 1084.4587 1108.2460 1121.9586 1134.1647 1157.9572 1166.5111 1193.4603 1204.8064 1237.8701 1292.8270 1323.7272 1378.6390 1385.1288 1392.0206 1415.9812 1418.5880 1453.6149 1487.3297 1499.0396 1503.0091 1532.4239 1605.0430 1608.2962 1615.5667 2978.5727 3057.5865 3110.0360 3169.9195 3172.0600 3187.6073 3191.6166 3211.7548 3562.6239 5.5070 6.6579 5.5659 5.7621 5.3287 1.1749 4.2926 6.5532 6.2545 6.1363 9.4342 7.8062 6.7980 5.5064 8.0727 5.9896 3.5051 5.4930 5.6606 4.5743 1.6304 1.9440 7.0773 8.2936 5.4025 9.2698 4.0732 5.7586 4.2278 6.4170 1.2452 1.6085 1.4315 5.5425 1.3709 1.4210 4.9821 3.2346 4.3533 5.3198 1.3169 1.2905 1.6235 1.3800 2.8532 2.0348 2.8547 2.2651 1.2894 5.8630 5.1534 9.0324 6.3351 3.3264 1.2184 1.3569 1.0513 2.3877 2.1303 3.1911 8.0959 7.1916 6.5206 1.0349 1.1024 1.0980 1.0891 1.0893 1.0974 1.0981 1.0973 1.0776 0.0036 0.0056 0.0051 0.0145 0.0317 0.0082 0.0400 0.0880 0.1334 0.1653 0.3123 0.3052 0.3354 0.3661 0.6018 0.5683 0.3557 0.5733 0.7539 0.6923 0.2856 0.3604 1.5704 1.8637 1.3022 2.3005 1.2202 1.8745 1.5069 2.4132 0.4815 0.6604 0.6020 2.7832 0.7179 0.7638 2.7203 1.9150 2.7274 3.6861 0.9530 0.9571 1.2304 1.0902 2.2875 1.7076 2.4414 2.0450 1.2697 6.0529 5.7709 10.2101 7.2326 3.9296 1.4446 1.6893 1.3702 3.1612 2.8354 4.4152 12.2882 10.9600 10.0273 5.4098 6.0723 6.2572 6.4477 6.4579 6.5696 6.5903 6.6691 8.0584 1.4505 8.0003 0.1592 0.6987 1.8535 0.7428 0.2710 0.5677 1.9303 1.9429 0.9241 0.8781 6.5637 23.2776 6.9179 0.8338 0.2031 0.4184 1.4620 17.7334 90.9284 31.4718 23.7780 5.1093 4.9830 5.1781 0.5036 12.5331 12.7891 7.4645 0.1213 86.6408 23.2942 68.3500 3.5216 3.6936 27.3359 9.3764 2.6478 0.2762 9.7569 0.2643 65.1944 55.0924 13.8087 59.7858 21.6832 86.0215 2.5533 28.1361 13.8685 15.6800 50.4996 1.2242 35.1582 106.1894 16.5356 197.5525 70.8736 292.1243 10.4080 139.3440 11.8264 88.0307 36.4536 1.5790 4.5256 2.2126 0.8902 0.1400 1.6350 18.2956 35 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.06 0.00 -0.03 0.22 -0.05 -0.04 -0.03 0.00 0.00 -0.14 0.01 0.00 -0.18 0.05 0.03 0.18 0.00 0.01 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.13 -0.04 -0.05 0.02 0.04 0.06 -0.09 0.00 0.00 0.02 -0.04 -0.06 0.11 0.04 0.05 0.00 0.00 -0.01 0.11 0.04 0.03 0.32 0.00 0.00 -0.15 -0.08 -0.09 0.02 0.07 0.10 -0.17 -0.07 -0.10 0.19 0.07 0.08 0.00 0.10 0.07 0.22 0.16 0.13 0.36 -0.02 -0.01 0.46 -0.02 -0.01 0.25 -0.01 -0.01 0.10 -0.01 0.04 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