Gaussian 09 GINC-KIMIK2034 CBGUSER 000207062 EM64L-G09RevD.01 9-Nov-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 635.8416000000003 0 1 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21793.inp" -scrdir="/scratch/" chk=000207062.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207062 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 79 79 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 25 24 35 27 26 36 28 28 37 29 29 38 39 40 1.9021 1.9012 1.9114 1.9116 1.3597 0.9957 1.2079 1.2127 1.4219 1.4194 1.0285 1.4198 1.4202 1.0289 1.3991 1.4096 1.4956 1.3987 1.4094 1.4928 1.0966 1.4096 1.3895 1.0958 1.0875 1.4128 1.4076 1.4136 1.4068 1.3918 1.393 1.0997 1.3914 1.3935 1.0997 1.3982 1.399 1.0924 1.3976 1.3995 1.0925 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 24 2 2 19 19 19 26 3 3 21 20 20 28 4 4 23 22 22 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 25 25 24 35 35 19 27 27 26 36 36 21 28 28 28 37 37 23 29 29 29 38 38 25 39 39 27 40 40 112.9013 124.8147 117.6278 117.5217 125.1365 117.8307 117.0268 118.5379 119.1427 122.2871 120.1378 121.5068 118.3321 120.5218 119.0636 120.4137 116.2546 122.2868 121.4358 120.2946 119.322 120.3833 123.1358 125.981 110.8046 122.6156 124.4416 112.9301 118.9756 120.5605 120.463 117.4907 123.4397 119.0678 117.2618 123.581 119.157 117.3332 121.1831 121.4787 118.6178 119.9753 121.4043 117.3123 121.2919 121.3809 118.5731 120.0332 121.3908 118.8195 118.8113 122.3689 119.3922 120.6024 120.0046 118.7781 118.8343 122.3873 119.4381 120.5753 119.9857 119.0638 120.9792 119.9564 119.0534 121.0085 119.9373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 21 21 20 20 37 37 4 4 23 23 22 22 38 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 25 1 25 24 35 24 35 2 27 2 27 26 36 26 36 28 37 28 37 3 28 3 28 29 38 29 38 4 29 4 29 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 40 -176.5941 5.1209 4.6613 -172.2886 -173.1009 9.9491 161.4881 -18.0259 -20.7475 159.7385 -6.9304 174.3139 172.147 -6.6087 -164.1564 16.002 16.7595 -163.0821 1.8346 -177.8309 179.8147 0.1491 -177.6347 0.666 4.4522 -177.2471 -107.4014 69.4423 70.4995 -112.6568 -3.6837 175.9773 178.1014 -2.2376 3.0266 -177.0575 -178.7023 1.2135 138.2612 -43.0097 -39.9849 138.7441 176.8953 -3.4631 -1.302 178.3397 -0.5487 179.8092 179.5363 -0.1057 -1.5734 179.2258 177.9625 -1.2383 -179.5963 0.9841 0.897 -178.5225 2.7123 -178.6761 -177.4389 1.1727 178.944 -1.6696 -0.8948 178.4917 -178.4789 1.1908 0.6912 -179.6391 179.7568 -0.045 -0.8322 179.366 177.9904 -1.6636 -0.5659 179.7801 -179.7554 0.0441 0.8669 -179.3337 179.6938 -0.0484 -0.5044 179.7534 0.1786 179.9236 -179.4931 0.2518 -179.6371 0.041 0.5635 -179.7584 -0.2975 -179.9791 179.3586 -0.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 18915 NPrTT= 94980 LenC2= 15462 LenP2D= 47032. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 5.10D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00908 0.01024 0.01306 0.01415 0.01419 0.01444 0.01504 0.01523 0.01696 0.01754 0.01818 0.01849 0.01945 0.01973 0.01993 0.02035 0.02049 0.02059 0.02076 0.02080 0.02090 0.02096 0.02107 0.02111 0.02121 0.02124 0.02127 0.02132 0.02133 0.02147 0.02151 0.02157 0.02157 0.02190 0.02463 0.03273 0.04911 0.14737 0.15715 0.15844 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16116 0.17694 0.17831 0.17982 0.18129 0.20617 0.22016 0.22360 0.22378 0.22687 0.22806 0.23427 0.23510 0.23762 0.24102 0.24558 0.24688 0.24742 0.24878 0.24992 0.24998 0.25000 0.25000 0.25036 0.25089 0.26278 0.27300 0.29519 0.32530 0.32790 0.33724 0.33778 0.34065 0.34154 0.34520 0.34532 0.34736 0.34746 0.35084 0.37936 0.39860 0.40977 0.41106 0.41458 0.41858 0.42223 0.42237 0.42801 0.43004 0.43051 0.43595 0.43987 0.44512 0.44688 0.44735 0.45165 0.45322 0.46091 0.46156 0.46786 0.46914 0.47033 0.48473 0.49654 0.52590 0.55322 0.85099 0.99859 RFO step: Lambda=-2.02057802D-07. 1 2 3 0.00155751 0.00000186 0.00000000 0.00000077 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.72624 3.72781 3.70286 3.70397 2.62733 1.87068 2.38513 2.39899 2.65440 2.67064 1.93827 2.64733 2.66768 1.93604 2.67222 2.69186 2.85482 2.68118 2.68038 2.83947 2.07441 2.67922 2.65227 2.06796 2.07330 2.69433 2.69209 2.69542 2.69194 2.65419 2.65455 2.06211 2.65360 2.65430 2.06200 2.66338 2.67095 2.06602 2.66336 2.67146 2.06606 2.06462 2.06463 1.94870 2.23991 2.03118 2.01150 2.24117 2.04699 1.99451 2.07152 2.09793 2.11031 2.06865 2.17036 2.04367 2.12328 2.05011 2.10716 2.04813 2.13836 2.09632 2.10806 2.06138 2.11375 2.16391 2.14717 1.97146 2.14985 2.12102 2.01220 2.09804 2.09180 2.09333 2.08707 2.13771 2.05840 2.08191 2.14341 2.05786 2.09368 2.06274 2.12676 2.08390 2.06724 2.13204 2.09075 2.06524 2.12719 2.08376 2.06591 2.13350 2.06744 2.07628 2.13947 2.09421 2.09622 2.09275 2.06638 2.07643 2.14037 2.09428 2.09650 2.09240 2.06362 2.11885 2.10071 2.06289 2.11900 2.10130 -3.09037 0.08089 0.05382 -3.04997 -3.04857 0.13082 3.10595 -0.03534 -0.07447 3.06742 -0.07353 3.08359 3.03121 -0.09486 3.12240 -0.02273 0.01673 -3.12839 -0.00880 -3.07302 3.04474 -0.01948 -3.08766 0.02502 0.14263 -3.02787 -2.18551 0.91870 0.86605 -2.31293 -0.01811 3.04361 -3.12451 -0.06279 0.02937 -3.10849 3.13832 0.00046 2.81589 -0.34095 -0.29097 2.83538 3.09698 -0.03736 -0.01416 3.13468 -0.01356 3.12078 3.12419 -0.02466 -0.00226 3.14042 3.13905 -0.00146 3.13839 -0.00754 -0.00291 3.13435 -0.00904 3.13268 3.13591 -0.00555 -3.13166 0.01659 0.00645 -3.12849 -3.13640 0.00229 0.00413 -3.14037 -3.13848 0.00478 0.00761 -3.13231 -3.13988 0.00182 0.00159 -3.13990 3.14042 -0.00364 -0.00809 3.13103 3.14115 -0.00115 -0.00212 3.13876 -0.00233 3.13997 -3.14101 0.00128 3.13869 -0.00124 -0.00042 -3.14034 0.00146 3.14140 -3.14023 -0.00029 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00009 0.00006 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00012 0.00009 0.00012 0.00005 -0.00011 -0.00018 0.00002 0.00002 0.00005 0.00005 0.00012 -0.00001 0.00006 -0.00007 -0.00002 -0.00005 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00011 -0.00019 -0.00011 -0.00006 0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00016 0.00002 0.00007 -0.00007 -0.00009 0.00005 -0.00007 0.00007 0.00022 -0.00004 0.00014 0.00008 0.00000 0.00007 0.00000 0.00007 0.00045 -0.00018 0.00001 -0.00014 0.00002 0.00001 0.00019 -0.00005 0.00005 -0.00020 0.00008 0.00026 -0.00001 0.00014 -0.00018 -0.00004 0.00003 -0.00003 0.00005 -0.00015 0.00001 -0.00008 -0.00001 -0.00001 -0.00006 0.00003 -0.00001 -0.00007 0.00010 -0.00002 -0.00007 0.00008 -0.00001 -0.00004 -0.00004 -0.00013 0.00006 -0.00019 0.00013 0.00020 -0.00031 0.00012 -0.00004 0.00021 -0.00012 0.00003 0.00015 -0.00018 0.00005 -0.00016 0.00010 0.00033 -0.00025 -0.00007 -0.00006 0.00000 0.00006 -0.00024 0.00028 -0.00005 0.00009 -0.00027 0.00014 0.00012 -0.00025 0.00013 0.00006 0.00016 -0.00022 -0.00007 0.00006 0.00001 -0.00003 -0.00016 0.00019 0.00008 0.00020 -0.00028 -0.00012 0.00011 0.00001 0.00000 0.00023 -0.00023 -0.00013 0.00004 0.00009 -0.00001 -0.00003 0.00003 -0.00012 0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00013 0.00010 0.00003 -0.00006 0.00008 -0.00002 -0.00249 -0.00272 0.00018 0.00029 0.00007 0.00018 -0.00060 -0.00123 -0.00050 -0.00113 -0.00158 0.00154 -0.00129 0.00183 0.00070 0.00115 0.00041 0.00087 -0.00016 -0.00004 0.00034 0.00046 -0.00080 -0.00058 -0.00132 -0.00110 0.00070 0.00059 0.00122 0.00110 0.00090 0.00076 0.00089 0.00076 -0.00092 -0.00044 -0.00090 -0.00043 0.00135 -0.00171 0.00134 -0.00172 0.00080 0.00061 0.00056 0.00037 0.00020 0.00039 -0.00029 -0.00009 -0.00025 -0.00022 0.00036 0.00039 0.00040 0.00042 -0.00022 -0.00020 0.00021 0.00016 -0.00023 -0.00027 -0.00024 -0.00003 0.00021 0.00042 -0.00020 -0.00022 -0.00023 -0.00025 -0.00043 -0.00010 -0.00045 -0.00012 0.00004 0.00015 0.00009 0.00020 0.00023 0.00003 0.00002 -0.00019 0.00059 0.00048 0.00027 0.00015 -0.00010 0.00001 -0.00008 0.00003 -0.00042 -0.00014 -0.00021 0.00007 0.00015 -0.00013 0.00004 -0.00024 0.00018 -0.00002 0.00010 0.00005 0.00002 0.00006 0.00002 0.00009 0.00033 -0.00013 0.00001 -0.00011 0.00005 0.00001 0.00013 -0.00006 0.00002 -0.00015 0.00005 0.00017 -0.00001 0.00010 -0.00015 -0.00003 0.00002 -0.00003 0.00005 -0.00011 0.00003 -0.00007 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00006 0.00007 -0.00002 -0.00007 0.00005 -0.00001 -0.00004 -0.00003 -0.00013 0.00014 -0.00018 0.00005 0.00028 -0.00028 0.00000 -0.00003 0.00017 -0.00012 0.00003 0.00015 -0.00018 0.00003 -0.00015 0.00011 0.00025 -0.00019 -0.00005 -0.00004 0.00000 0.00005 -0.00012 0.00014 -0.00001 0.00013 -0.00035 0.00017 0.00008 -0.00019 0.00010 0.00002 0.00018 -0.00020 -0.00009 0.00012 -0.00003 -0.00004 -0.00014 0.00018 0.00005 0.00015 -0.00021 -0.00011 0.00006 0.00004 -0.00001 0.00017 -0.00017 -0.00012 0.00002 0.00009 -0.00002 -0.00001 0.00003 -0.00011 0.00008 0.00003 0.00002 -0.00002 0.00001 -0.00012 0.00009 0.00003 -0.00006 0.00008 -0.00002 -0.00205 -0.00227 0.00046 0.00009 0.00030 -0.00007 -0.00038 -0.00084 -0.00023 -0.00069 -0.00200 0.00168 -0.00181 0.00187 0.00047 0.00070 0.00029 0.00051 -0.00004 0.00001 0.00028 0.00033 -0.00069 -0.00049 -0.00103 -0.00083 0.00036 0.00072 0.00070 0.00106 0.00059 0.00053 0.00073 0.00067 -0.00063 -0.00028 -0.00076 -0.00041 0.00166 -0.00194 0.00179 -0.00181 0.00067 0.00054 0.00045 0.00032 0.00012 0.00025 -0.00024 -0.00011 -0.00017 -0.00017 0.00027 0.00027 0.00033 0.00041 -0.00013 -0.00005 0.00011 0.00003 -0.00010 -0.00018 -0.00012 0.00002 0.00010 0.00024 -0.00017 -0.00019 -0.00018 -0.00020 -0.00031 -0.00011 -0.00039 -0.00019 0.00002 0.00011 0.00010 0.00019 0.00018 0.00006 0.00004 -0.00008 0.00040 0.00037 0.00020 0.00017 -0.00006 -0.00002 -0.00004 0.00000 -0.00026 -0.00012 -0.00015 0.00000 0.00007 -0.00008 -0.00002 -0.00017 3.72642 3.72778 3.70296 3.70402 2.62735 1.87074 2.38516 2.39907 2.65473 2.67051 1.93828 2.64722 2.66772 1.93604 2.67235 2.69180 2.85484 2.68104 2.68044 2.83965 2.07440 2.67931 2.65212 2.06793 2.07332 2.69430 2.69214 2.69531 2.69197 2.65412 2.65454 2.06210 2.65355 2.65432 2.06199 2.66332 2.67103 2.06601 2.66329 2.67151 2.06606 2.06459 2.06460 1.94857 2.24005 2.03100 2.01155 2.24145 2.04671 1.99451 2.07150 2.09810 2.11019 2.06868 2.17051 2.04349 2.12331 2.04997 2.10727 2.04838 2.13816 2.09627 2.10801 2.06137 2.11379 2.16379 2.14731 1.97144 2.14998 2.12067 2.01237 2.09813 2.09161 2.09343 2.08709 2.13789 2.05820 2.08182 2.14353 2.05783 2.09364 2.06260 2.12694 2.08396 2.06739 2.13183 2.09065 2.06531 2.12723 2.08375 2.06608 2.13333 2.06732 2.07630 2.13956 2.09419 2.09621 2.09279 2.06628 2.07650 2.14040 2.09430 2.09648 2.09241 2.06350 2.11894 2.10074 2.06283 2.11907 2.10128 -3.09242 0.07862 0.05427 -3.04988 -3.04828 0.13075 3.10557 -0.03618 -0.07470 3.06673 -0.07553 3.08526 3.02940 -0.09299 3.12287 -0.02203 0.01703 -3.12788 -0.00884 -3.07301 3.04502 -0.01914 -3.08835 0.02454 0.14160 -3.02870 -2.18514 0.91942 0.86675 -2.31187 -0.01752 3.04414 -3.12377 -0.06212 0.02873 -3.10878 3.13756 0.00005 2.81755 -0.34289 -0.28917 2.83357 3.09765 -0.03682 -0.01371 3.13500 -0.01344 3.12103 3.12395 -0.02477 -0.00243 3.14025 3.13932 -0.00119 3.13872 -0.00713 -0.00304 3.13430 -0.00893 3.13271 3.13581 -0.00574 -3.13177 0.01661 0.00655 -3.12825 -3.13657 0.00209 0.00395 -3.14057 -3.13879 0.00467 0.00722 -3.13250 -3.13986 0.00193 0.00169 -3.13971 3.14060 -0.00358 -0.00806 3.13095 3.14155 -0.00078 -0.00192 3.13893 -0.00238 3.13995 -3.14105 0.00128 3.13843 -0.00135 -0.00057 -3.14034 0.00153 3.14132 -3.14026 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000018 0.006079 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.803821e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 25 24 35 27 26 36 28 28 37 29 29 38 39 40 1.9718 1.9727 1.9595 1.9601 1.3903 0.9899 1.2622 1.2695 1.4046 1.4132 1.0257 1.4009 1.4117 1.0245 1.4141 1.4245 1.5107 1.4188 1.4184 1.5026 1.0977 1.4178 1.4035 1.0943 1.0971 1.4258 1.4246 1.4264 1.4245 1.4045 1.4047 1.0912 1.4042 1.4046 1.0912 1.4094 1.4134 1.0933 1.4094 1.4137 1.0933 1.0926 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 24 2 2 19 19 19 26 3 3 21 20 20 28 4 4 23 22 22 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 25 25 24 35 35 19 27 27 26 36 36 21 28 28 28 37 37 23 29 29 29 38 38 25 39 39 27 40 40 111.6523 128.3374 116.378 115.2503 128.4096 117.2839 114.2768 118.6896 120.2023 120.9117 118.5251 124.3523 117.0937 121.6552 117.4628 120.7313 117.3493 122.5188 120.1101 120.7827 118.1082 121.1088 123.9828 123.0237 112.9562 123.1775 121.5255 115.2908 120.2089 119.8511 119.9387 119.5806 122.4817 117.9377 119.2845 122.8083 117.9069 119.9591 118.1864 121.8544 119.3987 118.4441 122.1567 119.7913 118.3297 121.8789 119.3906 118.3679 122.2404 118.4555 118.9621 122.5823 119.9894 120.1045 119.9059 118.395 118.9706 122.6342 119.9934 120.1206 119.886 118.2367 121.4012 120.362 118.195 121.4095 120.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 21 21 20 20 37 37 4 4 23 23 22 22 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 25 1 25 24 35 24 35 2 27 2 27 26 36 26 36 28 37 28 37 3 28 3 28 29 38 29 38 4 29 4 29 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 -177.065 4.6344 3.0836 -174.7505 -174.6704 7.4955 177.9578 -2.025 -4.2669 175.7503 -4.2132 176.6765 173.6755 -5.4349 178.9004 -1.3021 0.9588 -179.2436 -0.5041 -176.071 174.4509 -1.116 -176.91 1.4336 8.1721 -173.4844 -125.2203 52.6376 49.6211 -132.521 -1.0376 174.386 -179.021 -3.5974 1.6826 -178.1036 179.8125 0.0264 161.3385 -19.535 -16.6713 162.4552 177.4438 -2.1407 -0.8113 179.6042 -0.7768 178.8073 179.0029 -1.413 -0.1293 179.9328 179.8543 -0.0837 179.8165 -0.4318 -0.1666 179.5851 -0.5182 179.4893 179.6744 -0.3182 -179.4306 0.9507 0.3695 -179.2492 -179.7022 0.1311 0.2368 -179.9299 -179.8219 0.2739 0.436 -179.4681 -179.9017 0.1041 0.0909 -179.9032 179.933 -0.2085 -0.4636 179.3948 179.9746 -0.0659 -0.1217 179.8377 -0.1332 179.9069 -179.9669 0.0732 179.8336 -0.0708 -0.024 -179.9284 0.0838 179.9892 -179.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.8416000000003 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834599 0.000000 6.573621 9.273791 0.000000 10.163340 6.573456 15.069641 0.000000 6.260385 7.732782 7.557451 11.311575 0.000000 5.211145 6.699995 5.064523 11.196543 3.193196 0.000000 7.377886 5.221620 11.386695 5.059275 6.404850 6.770724 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8.0628 -5.1809 -10.6339 48.8443 288.5692 -26.2661 53.9554 -24.9025 -56.8261 9.0588 73.7005 -71.6109 2.8958 -23355.3195 -4813.8242 -1238.0755 532.1358 -117.0738 639.3611 -288.4771 -75.2157 -88.6282 -4279.1281 -4087.5062 -1216.9676 -48.7959 -133.0607 136.5619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.8416000000003 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184734 0.000000 6.713359 9.384659 0.000000 10.560062 6.714157 15.139770 0.000000 6.649746 8.134365 7.704669 11.455450 0.000000 5.484204 7.094718 5.118828 11.472199 2.962986 0.000000 7.665883 5.465445 11.592487 5.115118 6.454822 7.071007 0.000000 3.144866 5.303817 5.388258 10.610742 3.949208 2.355410 6.630033 0.000000 5.689523 3.134092 10.159832 5.390482 6.493941 6.323692 2.349592 5.262269 0.000000 5.010561 5.803737 7.240833 9.536904 2.404544 2.439993 4.880811 2.431159 4.337758 0.000000 5.934659 5.041188 9.414845 7.238306 4.231607 4.769955 2.421604 4.363244 2.453335 2.473567 0.000000 4.883202 4.678572 8.012089 8.155383 3.693504 3.545825 3.707815 2.986702 2.932517 1.414078 1.418822 0.000000 6.158275 7.017826 8.091332 10.065770 1.390326 3.086201 5.085089 3.617889 5.144714 1.424469 2.842849 2.441869 0.000000 6.933177 6.410501 10.056654 7.943407 3.732480 5.102848 2.838482 5.106866 3.714212 2.838689 1.418398 2.438642 2.445894 0.000000 4.503735 6.048436 5.733594 10.579991 2.845654 1.262157 6.210852 1.404646 5.296001 1.510703 3.849772 2.535970 2.553884 4.345221 0.000000 6.428740 4.487428 10.428731 5.741114 5.732830 6.060792 1.269490 5.419700 1.400906 3.876426 1.502585 2.583949 4.343503 2.492182 5.117481 0.000000 7.028818 7.272020 9.475433 9.342082 2.462198 4.422887 4.235952 4.813720 4.889742 2.462826 2.453442 2.814770 1.417780 1.403518 3.849865 3.798362 0.000000 2.954476 5.743995 4.244059 11.570143 5.069190 2.987948 7.902276 1.413243 6.329714 3.804548 5.714041 4.319866 4.944302 6.513341 2.536331 6.665559 6.197543 0.000000 6.405459 2.953286 11.114309 4.243783 7.904999 7.598124 2.974045 6.434909 1.411673 5.723279 3.820409 4.314585 6.553881 4.996844 6.589984 2.532324 6.244055 7.364268 0.000000 1.971841 5.371017 4.741834 11.681624 6.240813 4.399098 8.441845 2.453460 6.603498 4.847928 6.421969 5.107340 6.025747 7.342399 3.796338 7.174910 7.176449 1.425777 7.464431 0.000000 4.275072 6.930623 2.904445 12.616951 5.407696 2.886308 8.881131 2.487793 7.439570 4.532054 6.656338 5.242634 5.533842 7.353296 3.051491 7.684957 6.882586 1.424590 8.483355 2.442443 0.000000 5.974345 1.972672 10.951127 4.741716 8.690611 8.033274 4.384796 6.585304 2.448910 6.392602 4.872735 5.040695 7.405593 6.156304 7.006051 3.789764 7.298915 7.285426 1.426357 7.139655 8.432172 0.000000 7.813620 4.274365 12.399362 2.903989 8.759995 8.679358 2.877234 7.717902 2.490230 6.724805 4.537020 5.323403 7.374875 5.474859 7.728045 3.055604 6.832503 8.708826 1.424514 8.870508 9.787698 2.442479 0.000000 4.753919 7.626845 1.959468 13.619983 6.746730 4.237170 10.144708 3.753897 8.554606 5.921523 7.978283 6.560238 6.929288 8.730863 4.452480 8.927035 8.280622 2.442826 9.492178 2.782374 1.404729 9.274621 10.832033 0.000000 2.911565 6.271000 4.233412 12.774427 7.434815 5.388431 9.774928 3.751362 7.856109 6.176995 7.796066 6.466130 7.334753 8.730788 5.003384 8.505988 8.533054 2.473725 8.612662 1.404537 2.835235 8.139584 10.028016 2.422616 0.000000 8.645345 4.754118 13.364514 1.960056 10.140321 9.923746 4.228954 8.863417 3.754528 8.052814 5.928274 6.641543 8.759099 6.876798 8.974967 4.456100 8.236400 9.749403 2.442543 9.782331 10.833052 2.781673 1.404595 11.787779 10.848047 0.000000 7.052686 2.914162 12.051344 4.233997 10.088506 9.377082 5.375161 7.915029 3.747672 7.789702 6.199103 6.430951 8.793431 7.436505 8.375855 4.999199 8.632844 8.522163 2.474257 8.268277 9.644632 1.404227 2.835476 10.394922 9.154721 2.422311 0.000000 4.246256 7.368310 2.915561 13.721517 7.669566 5.336571 10.575413 4.276181 8.768964 6.648345 8.506130 7.112532 7.742637 9.369427 5.284828 9.320409 9.039466 2.863521 9.580444 2.440285 2.468193 9.173821 10.970698 1.409399 1.413408 11.823850 10.201065 0.000000 8.347692 4.248605 13.236911 2.916207 10.766218 10.265925 5.326236 8.983081 4.275120 8.547863 6.663405 7.143702 9.416858 7.764494 9.291742 5.285334 9.064692 9.700749 2.864253 9.550269 10.802009 2.440301 2.468678 11.623085 10.490195 1.409388 1.413678 11.508787 0.000000 4.310092 3.801583 7.613551 7.940988 4.555515 3.713952 4.067650 2.765067 2.671211 2.153222 2.193138 1.097731 3.423507 3.441544 2.700813 2.844013 3.910212 3.899909 3.904652 4.537881 4.876579 4.380451 5.075612 6.091639 5.840819 6.285157 5.756540 6.530468 6.603511 0.000000 7.824470 6.931576 11.142051 7.502810 4.636360 6.169632 2.479491 6.176497 4.000259 3.932631 2.161472 3.422129 3.445183 1.094318 5.438032 2.644677 2.180477 7.581449 5.103454 8.361503 8.441751 6.387889 5.304629 9.815772 9.755609 6.670978 7.563938 10.432762 7.701347 4.337627 0.000000 7.976558 8.320845 10.201380 9.982933 2.720544 5.156779 4.885798 5.745629 5.844848 3.455912 3.445523 3.911901 2.182273 2.170389 4.731540 4.662432 1.097141 7.098746 7.156320 8.104457 7.708209 8.271303 7.623703 9.100302 9.443002 9.020701 9.577683 9.905919 9.929046 5.007236 2.516612 0.000000 2.545902 4.649439 6.268240 10.018816 4.216097 3.230831 6.143741 1.025688 4.661649 2.499032 3.972150 2.719884 3.677006 4.796380 2.074915 4.912049 4.680319 2.070258 5.809746 2.574858 3.372065 5.933607 7.118312 4.512388 3.975919 8.247644 7.269111 4.784665 8.346835 2.485446 5.811571 5.642419 0.000000 4.681378 2.512173 9.296897 6.260103 6.143453 5.715373 3.234454 4.402331 1.024506 3.869077 2.554278 2.527686 4.872525 3.923074 4.627750 2.080378 4.889652 5.397134 2.057106 5.597517 6.558928 2.549593 3.365481 7.632134 6.843599 4.499646 3.951155 7.787292 4.765435 2.018105 4.440163 5.917732 3.761713 0.000000 5.122630 7.453835 3.026523 12.716378 4.832940 2.142605 8.747972 2.713301 7.550731 4.232734 6.486584 5.110678 5.082231 7.044322 2.731455 7.618379 6.454787 2.168199 8.673696 3.427631 1.091223 8.781106 9.902430 2.189916 3.926358 11.014618 10.035108 3.462688 11.106488 4.896603 8.130848 7.213035 3.720662 6.759305 0.000000 8.332842 5.120451 12.688732 3.026816 8.433037 8.633244 2.137164 7.900854 2.717349 6.584296 4.226564 5.239281 7.044256 4.935055 7.730689 2.739527 6.328707 9.005946 2.167244 9.309944 10.044134 3.427227 1.091164 11.175949 10.536000 2.190610 3.926514 11.428763 3.463497 5.201951 4.593278 7.018254 7.340439 3.721696 10.052960 0.000000 2.991106 6.338855 5.091307 12.994489 8.339249 6.425269 10.302529 4.622468 8.268161 7.012473 8.445323 7.179822 8.182386 9.431511 5.945331 9.036463 9.317656 3.459933 8.899959 2.169890 3.928504 8.280811 10.322708 3.418433 1.093291 11.043510 9.189052 2.175748 10.566337 6.505667 10.419120 10.238668 4.664768 7.246111 5.019592 10.911638 0.000000 7.039978 2.995254 12.086295 5.091998 10.751659 9.846582 6.411437 8.246925 4.617923 8.416154 7.038331 7.112698 9.505487 8.324050 8.851826 5.939695 9.458493 8.692051 3.460574 8.279513 9.803020 2.169801 3.928768 10.422013 9.027983 3.418135 1.093313 10.095617 2.175794 6.340359 8.523959 10.434963 7.606568 4.637542 10.289539 5.019764 8.947946 0.000000 5.090604 8.170654 3.030100 14.607786 8.704815 6.344401 11.619643 5.368692 9.761219 7.737059 9.582746 8.191092 8.821057 10.460252 6.359964 10.363086 10.126804 3.956071 10.509617 3.432017 3.458188 10.018024 11.902952 2.187390 2.180019 12.697390 10.972823 1.092552 12.305781 7.579056 11.522338 10.984371 5.858214 8.774946 4.368576 12.403409 2.510748 10.785770 0.000000 9.217682 5.093884 14.116917 3.030858 11.858058 11.309310 6.334620 10.001089 5.367617 9.631680 7.751758 8.229425 10.509086 8.835980 10.345873 6.360968 10.146723 10.661152 3.956804 10.444988 11.751071 3.432199 3.458540 12.514528 11.317447 2.187468 2.180619 12.341994 1.092553 7.665073 8.735553 10.998588 9.365355 5.838314 12.085220 4.369381 11.330704 2.511248 13.093107 0.000000 7.546453 8.939545 8.533371 11.832194 0.989919 3.866352 6.745584 4.929971 7.082612 3.252791 4.710479 4.420513 1.982066 3.927515 3.828469 6.179354 2.534182 6.044747 8.487319 7.199701 6.347312 9.368634 9.234509 7.664552 8.386077 10.632219 10.755031 8.606247 11.348921 5.367006 4.664106 2.366917 5.146564 6.834591 5.730521 8.808241 9.280564 11.469644 9.627930 12.440691 0.000000 0.1399438 0.0340388 0.0301403 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= 304 304 304 304 304 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 94980 LenC2= 15336 LenP2D= 46476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 4.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1156.12102555635 -1155.94043748840 0.180588067941 -1156.41570681194 -0.475269323537 -1156.50290473650 -0.087197924558 -1156.60200865540 -0.099103918900 -1156.60559919150 -0.003590536105 -1156.60604845244 -0.000449260935 -1156.60618756229 -0.000139109851 -1156.60620411736 -0.000016555072 -1156.60620492525 -0.000000807884 -1156.60620515740 -0.000000232153 -1156.60620517504 -0.000000017642 -1156.60620517730 -0.000000002256 -1156.60620517761 -0.000000000309 -1156.60620517764 -0.000000000039 -1156.60620517771 -0.000000000065 -1156.60620518 16 1.116957302133e+03 -7.346942186835e+03 2.737290266932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325820 IEndB= 325820 NGot= 939524096 MDV= 939316359 LenX= 939316359 LenY= 939214794 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. Fock matrices will be formed incrementally for 20 cycles. 3.42105991e-01 7.35311216e-02 -1.86332393e+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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 35 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018514118 -0.010957916 -0.017401858 0.021046453 -0.017291523 -0.005745812 0.014348855 0.001957596 0.010249368 -0.016238681 0.006231312 0.003920978 0.026933259 0.016761806 -0.006739724 0.042824220 0.019682522 0.059040151 -0.056333872 0.042835478 0.026508434 0.007537450 0.009288234 0.008876859 -0.006206487 0.010080170 0.003526387 -0.002979300 0.003253771 0.000763709 -0.011331719 0.002249556 0.000418013 0.002024705 -0.010489793 -0.001576971 -0.009702588 -0.002374486 0.001587169 -0.011742663 0.002868925 0.000252244 -0.034561092 -0.024663423 -0.060767607 0.049494582 -0.044889394 -0.028189805 0.002924546 0.000367319 0.001631256 -0.013295552 0.008735383 -0.004446243 0.017436275 0.006862961 -0.002838340 0.007380454 0.003570309 0.004808061 0.003236429 0.013630625 0.007405288 -0.007901883 0.005407847 0.001256438 -0.004252796 0.015294881 0.001639638 -0.001650826 -0.002353776 -0.001800694 -0.002362668 -0.008735635 -0.006221820 0.002208581 -0.002720737 -0.000350362 0.002258713 -0.010315831 -0.001803481 0.007699502 -0.008935088 0.000779696 -0.008842263 -0.008205163 0.000909245 -0.000110311 -0.000000288 -0.000262408 0.000081701 -0.001271600 0.000431780 0.001123497 0.005504182 -0.002851357 0.000746512 -0.001077636 0.005741703 -0.003734806 0.001265164 0.004448457 -0.001800390 -0.005575860 -0.004054724 0.002257085 -0.006690765 -0.001336164 -0.000425464 -0.000582191 -0.000366450 0.000379429 -0.000704308 0.000018786 0.001088113 -0.001132242 0.000344387 -0.001406537 -0.000885266 0.000295204 0.000363651 -0.005995119 0.001900568 0.060767607 0.015203213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.63258473746 -1156.63263649628 -0.000051758819 -1156.63263654267 -0.000000046388 -1156.63263668144 -0.000000138767 -1156.63263677960 -0.000000098158 -1156.63263679285 -0.000000013259 -1156.63263679303 -0.000000000171 -1156.63263679314 -0.000000000113 -1156.63263679307 0.000000000071 -1156.63263679 9 1.115741508454e+03 -7.277401940121e+03 2.703099173621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325820 IEndB= 325820 NGot= 939524096 MDV= 939316359 LenX= 939316359 LenY= 939214794 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.978038 -9.953313 -9.952722 -9.947734 -9.945133 -9.943649 -9.942728 -9.941572 -9.938120 -9.936735 -9.933099 -9.931638 -1.007914 -0.977116 -0.975070 -0.894169 -0.893262 -0.824667 -0.820989 -0.813606 -0.788048 -0.786484 -0.752508 -0.750995 -0.736748 -0.727996 -0.707444 -0.703888 -0.679485 -0.678063 -0.630630 -0.625154 -0.608007 -0.589996 -0.578863 -0.567978 -0.554699 -0.544643 -0.530601 -0.516867 -0.500890 -0.491246 -0.467575 -0.465854 -0.460855 -0.447359 -0.442376 -0.437175 -0.426664 -0.416547 -0.415420 -0.411458 -0.405771 -0.401715 -0.395809 -0.392987 -0.391090 -0.378349 -0.372002 -0.369095 -0.362171 -0.360686 -0.358736 -0.354579 -0.339059 -0.337474 -0.331051 -0.325000 -0.319322 -0.315432 -0.299200 -0.294266 -0.290297 -0.285601 -0.271686 -0.270225 -0.266551 -0.261402 -0.260695 -0.238043 -0.235826 -0.233372 -0.231928 -0.223657 -0.220744 -0.218360 -0.101681 -0.095412 -0.079265 -0.070373 -0.068209 -0.067215 -0.065687 -0.056230 -0.054335 -0.053669 -0.027663 -0.000731 0.006095 0.009767 0.016693 0.024421 0.034936 0.040187 0.045391 0.047385 0.048330 0.049881 0.055454 0.057830 0.065734 0.068448 0.073233 0.079173 0.083766 0.084792 0.092599 0.107978 0.114775 0.120607 0.132998 0.133194 0.144082 0.146066 0.155537 0.160091 0.168045 0.169028 0.174410 0.180942 0.184621 0.187778 0.194089 0.198469 0.203497 0.205329 0.213893 0.223218 0.226758 0.238855 0.244550 0.256332 0.258225 0.267767 0.273462 0.278853 0.281563 0.284454 0.287835 0.292710 0.296401 0.301269 0.311182 0.314050 0.317864 0.319517 0.326082 0.330749 0.334982 0.342776 0.343983 0.345360 0.350425 0.353348 0.355382 0.357589 0.361002 0.363479 0.365118 0.367148 0.368561 0.371649 0.372350 0.375960 0.377623 0.384388 0.385985 0.389880 0.391122 0.395718 0.398453 0.402508 0.405812 0.412485 0.419789 0.422781 0.426500 0.433504 0.438886 0.444738 0.449951 0.453235 0.455573 0.463947 0.468199 0.473852 0.476710 0.481634 0.485988 0.490552 0.496947 0.499797 0.504458 0.507718 0.520600 0.541049 0.552536 0.560322 0.564170 0.576886 0.581226 0.586967 0.590654 0.598499 0.612027 0.621328 0.630754 0.640953 0.644466 0.668645 0.676439 0.683213 0.690284 0.704515 0.706332 0.713320 0.726853 0.740102 0.741428 0.759803 0.771401 0.788630 0.793407 0.825767 0.839691 0.866777 0.876524 0.881504 0.896046 0.909359 0.918976 0.924940 0.930828 0.939968 0.943358 0.947416 0.958812 0.961364 0.973229 0.992729 1.017753 1.028370 1.067579 1.074301 1.084572 1.100742 1.108435 1.117144 1.131626 1.135957 1.151410 1.158616 1.162636 1.188618 1.203361 1.288677 1.317202 1.336846 1.381499 1.388510 1.417471 1.452093 1.463273 1.689934 1.705374 1.723115 7.505157 7.628668 8.206223 8.345948 22.231728 22.271412 22.302098 22.475268 22.495265 22.505805 22.520471 22.548143 22.550529 22.567979 22.596471 22.625573 22.631464 22.651995 22.661821 22.669230 22.690213 22.752771 22.754106 22.762711 31.483460 31.493161 41.488261 41.539471 41.548121 29.116281 29.116741 29.117138 22.044067 22.043968 15.956317 15.956574 15.955860 15.956440 15.956461 15.956235 15.956166 15.956848 15.956844 15.952234 15.953538 15.953226 15.954862 15.954822 15.953908 15.954341 15.954871 15.954861 15.953206 15.953199 2.571320 2.464976 2.426484 2.061371 2.066494 1.464140 1.429837 1.520374 0.835789 0.836173 0.840826 0.812457 1.596678 1.640587 1.703554 1.744609 1.429724 1.438656 1.715446 1.700110 1.518725 1.506513 1.390979 1.586415 1.642346 1.660034 1.446177 1.603452 1.429275 1.368895 1.405408 1.192251 1.388319 1.518786 1.459697 1.487620 1.289413 1.239455 1.297730 1.315855 1.368164 1.536469 1.108209 1.113672 1.268326 2.146961 1.746988 1.194292 1.457192 1.456686 1.648532 1.602586 1.243088 1.237791 1.909863 1.427144 0.944544 1.044337 1.356963 1.500297 0.804936 0.830385 0.842376 0.845917 1.275705 0.758138 0.754743 1.687445 1.243566 1.701860 2.114463 2.266082 1.410089 1.436984 1.809218 1.709450 1.430070 1.505191 1.469613 1.455550 1.529276 1.589295 1.478112 1.476581 1.953199 2.044390 1.314415 0.876564 0.437043 0.346364 0.453047 0.459454 0.336293 0.357333 0.352915 0.443344 0.339597 0.410319 0.475896 1.356697 1.600334 1.618604 1.453542 1.625244 1.146004 1.671962 1.477235 1.583394 1.664221 1.739354 1.715348 1.755631 1.537521 1.302557 1.547449 1.565948 2.072745 1.884949 1.102818 1.088818 1.500359 1.491379 1.482004 1.138570 1.473087 1.744653 1.106964 1.299144 1.556288 1.516983 1.370172 1.310821 1.402818 1.312356 1.618260 1.326230 1.410797 1.934473 1.665439 1.500994 1.527852 1.450239 1.428870 1.485560 1.757783 1.370595 1.497375 1.969476 1.685594 1.915407 1.581822 1.573386 1.592584 1.429440 1.901671 1.731725 1.817497 1.802267 1.617282 1.629051 1.555466 1.765895 1.828639 1.795624 1.849162 1.783417 1.980786 1.852821 2.026252 1.735383 1.963920 1.826375 2.149605 1.748550 2.192840 2.272859 1.697660 1.274604 1.248118 1.238995 1.502328 2.072795 1.675017 1.576352 1.967970 1.577960 1.537920 2.039905 1.823617 2.242952 2.259021 1.681322 1.698844 2.460362 2.577612 2.457440 2.330896 2.970696 3.266298 2.562490 3.078492 2.239241 2.381665 2.026030 2.219013 2.051664 2.167652 2.180150 2.086087 2.254615 2.416567 2.245200 2.380284 2.283713 2.237904 2.380009 2.151993 2.406482 2.263602 2.403245 2.561358 2.755451 2.760499 2.827584 2.767133 2.740071 2.687366 2.718334 2.674630 2.720161 3.010109 2.869435 2.933296 2.875368 2.935283 2.877508 2.760504 2.873367 3.019641 2.915307 2.874173 2.937696 2.889357 2.927167 2.935104 2.952209 2.816161 2.780638 2.684836 2.774393 2.816443 2.907338 2.887678 2.822373 2.856417 2.823082 3.176587 3.137857 3.247660 3.481060 3.628906 5.024100 5.103136 5.128294 3.385389 3.414598 3.579349 3.630433 57.399886 57.403664 57.408741 57.410181 57.397120 57.397240 57.401207 57.406582 57.406443 57.399503 57.403898 57.384823 57.386723 57.393387 57.393707 57.391274 57.395249 57.380336 57.380376 57.384349 80.072094 80.071336 105.846414 105.844285 105.843457 1.115741508454D+03 PT8024.500S Thu Nov 9 13:00:00 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br Br Br O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.045412 0.051657 0.033835 0.030372 -0.395722 -0.173170 -0.203342 -0.499482 -0.509557 0.134762 0.301724 -0.508508 0.162265 -0.355002 0.114918 0.085335 -0.401329 0.667430 0.681081 -0.497948 -0.226863 -0.522647 -0.232531 -0.231865 -0.173382 -0.227424 -0.166255 -0.225995 -0.231390 0.286394 0.269874 0.238641 0.318208 0.312896 0.323966 0.325789 0.254444 0.252567 0.259720 0.259123 0.371999 0.00000 -10.03449 -10.03210 -10.00987 -9.99382 -9.99275 -9.98689 -9.98495 -9.97928 -9.97804 -9.95331 -9.95272 -9.94773 -9.94513 -9.94365 -9.94273 -9.94157 -9.93812 -9.93674 -9.93310 -9.93164 -1.00791 -0.97712 -0.97507 -0.89417 -0.89326 -0.82467 -0.82099 -0.81361 -0.78805 -0.78648 -0.75251 -0.75099 -0.73675 -0.72800 -0.70744 -0.70389 -0.67948 -0.67806 -0.63063 -0.62515 -0.60801 -0.59000 -0.57886 -0.56798 -0.55470 -0.54464 -0.53060 -0.51687 -0.50089 -0.49125 -0.46758 -0.46585 -0.46086 -0.44736 -0.44238 -0.43718 -0.42666 -0.41655 -0.41542 -0.41146 -0.40577 -0.40171 -0.39581 -0.39299 -0.39109 -0.37835 -0.37200 -0.36909 -0.36217 -0.36069 -0.35874 -0.35458 -0.33906 -0.33747 -0.33105 -0.32500 -0.31932 -0.31543 -0.29920 -0.29427 -0.29030 -0.28560 -0.27169 -0.27022 -0.26655 -0.26140 -0.26069 -0.23804 -0.23583 -0.23337 -0.23193 -0.22366 -0.22074 -0.21836 -0.10168 -0.09541 -0.07927 -0.07037 -0.06821 -0.06721 -0.06569 -0.05623 -0.05434 -0.05367 -0.02766 -0.00073 0.00610 0.00977 0.01669 0.02442 0.03494 0.04019 0.04539 0.04738 0.04833 0.04988 0.05545 0.05783 0.06573 0.06845 0.07323 0.07917 0.08377 0.08479 0.09260 0.10798 0.11478 0.12061 0.13300 0.13319 0.14408 0.14607 0.15554 0.16009 0.16805 0.16903 0.17441 0.18094 0.18462 0.18778 0.19409 0.19847 0.20350 0.20533 0.21389 0.22322 0.22676 0.23885 0.24455 0.25633 0.25823 0.26777 0.27346 0.27885 0.28156 0.28445 0.28783 0.29271 0.29640 0.30127 0.31118 0.31405 0.31786 0.31952 0.32608 0.33075 0.33498 0.34278 0.34398 0.34536 0.35042 0.35335 0.35538 0.35759 0.36100 0.36348 0.36512 0.36715 0.36856 0.37165 0.37235 0.37596 0.37762 0.38439 0.38599 0.38988 0.39112 0.39572 0.39845 0.40251 0.40581 0.41248 0.41979 0.42278 0.42650 0.43350 0.43889 0.44474 0.44995 0.45324 0.45557 0.46395 0.46820 0.47385 0.47671 0.48163 0.48599 0.49055 0.49695 0.49980 0.50446 0.50772 0.52060 0.54105 0.55254 0.56032 0.56417 0.57689 0.58123 0.58697 0.59065 0.59850 0.61203 0.62133 0.63075 0.64095 0.64447 0.66864 0.67644 0.68321 0.69028 0.70452 0.70633 0.71332 0.72685 0.74010 0.74143 0.75980 0.77140 0.78863 0.79341 0.82577 0.83969 0.86678 0.87652 0.88150 0.89605 0.90936 0.91898 0.92494 0.93083 0.93997 0.94336 0.94742 0.95881 0.96136 0.97323 0.99273 1.01775 1.02837 1.06758 1.07430 1.08457 1.10074 1.10844 1.11714 1.13163 1.13596 1.15141 1.15862 1.16264 1.18862 1.20336 1.28868 1.31720 1.33685 1.38150 1.38851 1.41747 1.45209 1.46327 1.68993 1.70537 1.72312 7.50516 7.62867 8.20622 8.34595 22.23173 22.27141 22.30210 22.47527 22.49526 22.50580 22.52047 22.54814 22.55053 22.56798 22.59647 22.62557 22.63146 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-0.00189 -0.00455 0.00975 -0.00381 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21493 0.78972 1.11521 1.35550 1.18973 0.33402 0.52879 0.40048 0.00918 0.01827 0.01517 1.21553 0.79067 1.02081 1.29510 1.34361 0.24733 0.47205 0.54023 0.00800 0.01663 0.01924 1.21474 0.78759 1.10054 1.37060 1.18654 0.32258 0.53626 0.39992 0.01435 0.02482 0.01537 1.21466 0.78743 1.00143 1.31799 1.33862 0.23413 0.48932 0.53738 0.01242 0.02364 0.01935 1.13231 0.85942 0.95152 0.89501 1.11092 1.05380 1.29115 0.35096 0.24371 0.49823 1.13253 0.85914 0.97605 0.86940 1.11591 1.22912 1.02789 0.30186 0.39919 0.30028 1.13251 0.85918 0.97181 0.86941 1.13596 1.21767 1.02471 0.28976 0.37571 0.38222 1.15914 0.83108 0.82356 0.75750 1.04271 1.00461 1.07406 0.28417 0.18085 0.31005 1.15911 0.83110 0.82080 0.75798 0.99466 0.98105 1.15220 0.18385 0.13484 0.46046 1.17427 0.81384 0.74521 0.47608 0.90748 0.89603 0.82449 -0.09235 -0.10430 0.21941 1.17431 0.81389 0.74833 0.46839 0.89152 0.91433 0.81534 -0.14340 -0.18709 0.20704 1.17436 0.81386 0.74708 0.60200 0.91308 0.92888 0.77368 0.05197 0.22162 0.23537 1.17447 0.81383 0.77529 0.35835 0.81047 0.91359 0.79813 0.02784 0.01093 0.16737 1.17441 0.81398 0.75713 0.56952 0.95398 0.91503 0.73261 0.11191 0.10619 0.19762 1.17450 0.81392 0.78447 0.29447 0.86931 0.82841 0.79480 0.08637 0.12573 0.11308 1.17451 0.81392 0.78731 0.26462 0.90871 0.83543 0.74837 0.05765 0.13222 0.17041 1.17431 0.81410 0.74408 0.55309 0.90567 0.92521 0.80852 0.02412 0.16802 0.26792 1.17436 0.81406 0.76507 0.28315 0.85797 0.84785 0.87354 -0.06434 -0.13507 -0.06333 1.17436 0.81406 0.76510 0.28059 0.87236 0.88257 0.82435 -0.15769 -0.27835 0.16456 1.17446 0.81393 0.73531 0.74629 0.80535 0.92090 0.81334 0.14603 0.18276 0.14324 1.17433 0.81399 0.75256 0.55459 0.84418 0.94120 0.84784 -0.00372 0.14519 0.17167 1.17446 0.81393 0.73405 0.76265 0.78213 0.89941 0.85838 0.09336 0.10425 0.27760 1.17433 0.81399 0.75266 0.55366 0.86925 0.98105 0.78309 -0.07598 0.19030 0.20269 1.17452 0.81395 0.74528 0.69715 0.80102 0.92394 0.80161 0.05311 0.06866 0.13720 1.17439 0.81409 0.75824 0.50857 0.85974 0.90871 0.84737 0.01337 0.13234 0.15242 1.17452 0.81395 0.74545 0.69452 0.79441 0.92196 0.81013 -0.02882 0.02615 0.25901 1.17439 0.81408 0.75834 0.50713 0.89329 0.94715 0.77557 -0.05913 0.14361 0.20963 1.17437 0.81410 0.75464 0.52745 0.88603 0.90196 0.83101 0.13534 0.11280 0.09554 1.17437 0.81410 0.75437 0.52908 0.92293 0.90886 0.78743 0.10105 0.03026 0.21527 0.51504 0.24116 0.50808 0.20956 0.51156 0.25580 0.48584 0.19447 0.48861 0.20987 0.49827 0.16476 0.49827 0.16368 0.51103 0.23282 0.51104 0.23425 0.51086 0.22791 0.51091 0.22805 0.48109 0.14970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br Br Br O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.029016 0.030807 0.026695 0.023612 -0.387023 -0.211379 -0.258934 -0.467736 -0.476036 0.139853 0.297347 -0.461896 0.149738 -0.332383 0.114950 0.106860 -0.385028 0.646732 0.658090 -0.481619 -0.241828 -0.500214 -0.245019 -0.216438 -0.169245 -0.211275 -0.164048 -0.233261 -0.237725 0.243801 0.282362 0.232643 0.319692 0.301524 0.336970 0.338047 0.256157 0.254710 0.261232 0.261040 0.369206 0.00000 2.32416670e-01 -2.36193034e-01 -1.31795836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5907 -0.6003 -3.3499 3.4542 -233.0777 -169.5132 -211.6124 7.3659 -7.2325 -6.3735 -28.3432 35.2212 -6.8780 7.3659 -7.2325 -6.3735 42.2027 310.8106 -9.1958 54.5598 -55.9076 -42.0375 8.2753 74.2771 -54.9699 1.9269 -23901.7142 -5040.3735 -1379.6511 559.9357 -162.1998 702.6261 -223.9095 -41.6088 -65.5126 -4422.5733 -4196.1332 -1322.4077 -9.5107 -151.3979 137.3831 0 -1156.6326368 5.586E-9 3.302E-5 -21.0724989,26.1861303,-5.1136313,5.4763326,-5.3771763,-4.7385145 C01 [X(C20H12Br4N2O3)] 0.2324167 -0.236193 -1.3179584 @ -0.000013764 0.000002789 -0.000003141 0.000001545 0.000004199 -0.000005465 0.000002387 -0.000001186 0.000006647 -0.000001313 0.000008720 -0.000002767 0.000031614 0.000000247 0.000053746 0.000003733 0.000034039 0.000031693 -0.000044825 0.000092273 -0.000080912 0.000027800 -0.000013744 -0.000010312 -0.000023981 0.000042511 -0.000052873 0.000014713 0.000019381 0.000009439 -0.000002654 0.000026771 -0.000065949 -0.000021034 0.000012621 0.000009914 -0.000009302 -0.000054739 -0.000017805 0.000006930 -0.000000761 0.000004264 -0.000031136 -0.000018129 -0.000049552 0.000109504 -0.000128674 0.000193793 -0.000016687 0.000007709 0.000012824 -0.000058261 0.000008811 -0.000022607 0.000033272 -0.000021474 -0.000015132 0.000047728 -0.000004531 0.000043640 0.000045841 -0.000011646 0.000015004 -0.000030860 0.000007095 0.000015901 -0.000042182 0.000013175 0.000000065 -0.000023770 -0.000017268 -0.000024128 -0.000025386 -0.000004783 -0.000021897 0.000016517 -0.000024695 -0.000012043 0.000013941 -0.000001273 -0.000006957 0.000018964 0.000008219 0.000023896 -0.000015691 0.000024911 -0.000004384 0.000019550 0.000003422 -0.000005811 0.000001499 -0.000001381 -0.000000528 0.000008857 -0.000006295 -0.000005091 -0.000007591 -0.000002428 0.000000829 -0.000015838 -0.000002091 -0.000011883 -0.000004207 -0.000013421 0.000011629 0.000002036 -0.000004897 0.000003700 -0.000003160 0.000001126 0.000006261 -0.000002905 0.000006635 0.000000503 -0.000007480 -0.000004359 0.000005610 0.000001526 0.000003771 -0.000000516 -0.000005931 0.000009348 -0.000029604 635.8416000000003 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000207062 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H12Br4N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 635.8416000000003 0 1 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22541.inp" -scrdir="/scratch/" chk=000207062-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 000207062 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 79 79 79 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000057 0.048698 0.012782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.691217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.9285800402 318 724 318 99 99 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.8416000000003 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184733 0.000000 6.713358 9.384659 0.000000 10.560062 6.714157 15.139770 0.000000 6.649745 8.134365 7.704668 11.455451 0.000000 5.484204 7.094718 5.118827 11.472200 2.962986 0.000000 7.665883 5.465445 11.592487 5.115118 6.454822 7.071007 0.000000 3.144866 5.303816 5.388257 10.610743 3.949208 2.355410 6.630034 0.000000 5.689523 3.134092 10.159832 5.390482 6.493941 6.323692 2.349592 5.262269 0.000000 5.010560 5.803736 7.240833 9.536904 2.404544 2.439993 4.880811 2.431159 4.337758 0.000000 5.934659 5.041187 9.414845 7.238306 4.231608 4.769955 2.421604 4.363245 2.453335 2.473567 0.000000 4.883201 4.678572 8.012088 8.155384 3.693504 3.545825 3.707815 2.986701 2.932517 1.414078 1.418822 0.000000 6.158275 7.017826 8.091333 10.065771 1.390326 3.086202 5.085089 3.617889 5.144714 1.424469 2.842849 2.441869 0.000000 6.933177 6.410501 10.056654 7.943408 3.732480 5.102848 2.838482 5.106866 3.714212 2.838689 1.418398 2.438643 2.445893 0.000000 4.503735 6.048435 5.733594 10.579991 2.845654 1.262158 6.210853 1.404645 5.296001 1.510704 3.849772 2.535970 2.553884 4.345221 0.000000 6.428740 4.487428 10.428731 5.741114 5.732831 6.060793 1.269489 5.419700 1.400906 3.876426 1.502585 2.583950 4.343503 2.492182 5.117481 0.000000 7.028818 7.272020 9.475433 9.342082 2.462198 4.422887 4.235952 4.813720 4.889742 2.462826 2.453442 2.814771 1.417780 1.403518 3.849865 3.798362 0.000000 2.954475 5.743994 4.244059 11.570143 5.069189 2.987948 7.902275 1.413243 6.329713 3.804548 5.714041 4.319865 4.944302 6.513340 2.536330 6.665559 6.197542 0.000000 6.405458 2.953285 11.114308 4.243783 7.904999 7.598124 2.974045 6.434909 1.411673 5.723279 3.820409 4.314585 6.553881 4.996845 6.589984 2.532325 6.244055 7.364268 0.000000 1.971841 5.371016 4.741834 11.681624 6.240813 4.399098 8.441845 2.453460 6.603498 4.847928 6.421969 5.107339 6.025747 7.342399 3.796338 7.174910 7.176449 1.425778 7.464431 0.000000 4.275071 6.930624 2.904444 12.616951 5.407695 2.886309 8.881132 2.487793 7.439570 4.532055 6.656338 5.242634 5.533842 7.353297 3.051491 7.684958 6.882586 1.424591 8.483355 2.442443 0.000000 5.974345 1.972671 10.951127 4.741717 8.690611 8.033274 4.384796 6.585304 2.448910 6.392602 4.872735 5.040694 7.405593 6.156305 7.006050 3.789764 7.298915 7.285426 1.426357 7.139654 8.432172 0.000000 7.813619 4.274364 12.399362 2.903990 8.759995 8.679359 2.877234 7.717901 2.490230 6.724804 4.537020 5.323403 7.374875 5.474860 7.728045 3.055604 6.832503 8.708825 1.424514 8.870507 9.787698 2.442480 0.000000 4.753918 7.626844 1.959468 13.619983 6.746730 4.237170 10.144708 3.753896 8.554606 5.921523 7.978284 6.560238 6.929288 8.730863 4.452480 8.927035 8.280623 2.442826 9.492178 2.782374 1.404728 9.274620 10.832033 0.000000 2.911564 6.271000 4.233412 12.774426 7.434815 5.388431 9.774928 3.751362 7.856109 6.176995 7.796066 6.466129 7.334754 8.730788 5.003384 8.505988 8.533054 2.473725 8.612662 1.404537 2.835235 8.139583 10.028015 2.422616 0.000000 8.645345 4.754118 13.364514 1.960056 10.140321 9.923746 4.228954 8.863417 3.754528 8.052814 5.928273 6.641543 8.759099 6.876799 8.974967 4.456100 8.236400 9.749403 2.442543 9.782331 10.833053 2.781673 1.404595 11.787780 10.848046 0.000000 7.052686 2.914163 12.051344 4.233997 10.088507 9.377083 5.375161 7.915029 3.747673 7.789702 6.199103 6.430951 8.793431 7.436505 8.375855 4.999200 8.632845 8.522163 2.474257 8.268277 9.644633 1.404227 2.835476 10.394922 9.154721 2.422311 0.000000 4.246256 7.368310 2.915561 13.721517 7.669566 5.336571 10.575413 4.276181 8.768964 6.648345 8.506130 7.112532 7.742638 9.369427 5.284828 9.320410 9.039466 2.863521 9.580444 2.440285 2.468193 9.173821 10.970698 1.409398 1.413408 11.823850 10.201066 0.000000 8.347692 4.248604 13.236910 2.916208 10.766218 10.265925 5.326237 8.983081 4.275120 8.547862 6.663405 7.143702 9.416858 7.764494 9.291742 5.285334 9.064692 9.700748 2.864253 9.550269 10.802009 2.440301 2.468678 11.623085 10.490194 1.409388 1.413677 11.508787 0.000000 4.310092 3.801582 7.613552 7.940988 4.555515 3.713953 4.067650 2.765068 2.671210 2.153222 2.193138 1.097730 3.423507 3.441544 2.700813 2.844013 3.910212 3.899909 3.904651 4.537881 4.876580 4.380451 5.075611 6.091640 5.840819 6.285156 5.756540 6.530468 6.603510 0.000000 7.824470 6.931576 11.142051 7.502810 4.636360 6.169632 2.479491 6.176497 4.000259 3.932631 2.161472 3.422130 3.445183 1.094318 5.438032 2.644677 2.180476 7.581449 5.103455 8.361503 8.441751 6.387889 5.304629 9.815772 9.755609 6.670978 7.563938 10.432762 7.701347 4.337627 0.000000 7.976557 8.320845 10.201380 9.982933 2.720545 5.156780 4.885797 5.745629 5.844848 3.455912 3.445523 3.911902 2.182273 2.170388 4.731541 4.662431 1.097141 7.098746 7.156320 8.104457 7.708209 8.271303 7.623703 9.100302 9.443002 9.020701 9.577683 9.905919 9.929046 5.007236 2.516612 0.000000 2.545901 4.649439 6.268241 10.018816 4.216097 3.230832 6.143741 1.025688 4.661648 2.499032 3.972150 2.719884 3.677007 4.796380 2.074915 4.912050 4.680319 2.070258 5.809745 2.574858 3.372065 5.933606 7.118311 4.512388 3.975919 8.247644 7.269111 4.784665 8.346834 2.485446 5.811571 5.642420 0.000000 4.681378 2.512173 9.296897 6.260103 6.143453 5.715373 3.234454 4.402331 1.024506 3.869077 2.554277 2.527685 4.872525 3.923075 4.627749 2.080379 4.889652 5.397134 2.057107 5.597516 6.558928 2.549593 3.365481 7.632134 6.843599 4.499646 3.951156 7.787292 4.765435 2.018104 4.440164 5.917731 3.761712 0.000000 5.122630 7.453835 3.026522 12.716379 4.832940 2.142605 8.747972 2.713301 7.550732 4.232735 6.486584 5.110678 5.082232 7.044322 2.731455 7.618380 6.454787 2.168199 8.673696 3.427631 1.091223 8.781106 9.902430 2.189916 3.926358 11.014619 10.035108 3.462687 11.106488 4.896603 8.130848 7.213035 3.720662 6.759304 0.000000 8.332842 5.120451 12.688732 3.026817 8.433037 8.633244 2.137164 7.900854 2.717349 6.584295 4.226563 5.239281 7.044256 4.935055 7.730688 2.739526 6.328707 9.005945 2.167244 9.309944 10.044134 3.427227 1.091164 11.175949 10.536000 2.190610 3.926515 11.428763 3.463497 5.201951 4.593278 7.018254 7.340439 3.721696 10.052960 0.000000 2.991106 6.338854 5.091307 12.994489 8.339248 6.425269 10.302529 4.622468 8.268161 7.012473 8.445322 7.179821 8.182386 9.431511 5.945330 9.036463 9.317656 3.459933 8.899958 2.169890 3.928504 8.280810 10.322707 3.418432 1.093291 11.043510 9.189052 2.175748 10.566336 6.505667 10.419119 10.238668 4.664767 7.246110 5.019591 10.911638 0.000000 7.039978 2.995254 12.086295 5.091997 10.751659 9.846582 6.411436 8.246925 4.617923 8.416153 7.038330 7.112697 9.505487 8.324050 8.851826 5.939695 9.458493 8.692051 3.460573 8.279512 9.803020 2.169801 3.928767 10.422013 9.027982 3.418135 1.093312 10.095617 2.175793 6.340359 8.523958 10.434962 7.606568 4.637542 10.289539 5.019764 8.947946 0.000000 5.090603 8.170653 3.030100 14.607786 8.704815 6.344402 11.619643 5.368692 9.761219 7.737059 9.582746 8.191091 8.821057 10.460252 6.359964 10.363086 10.126804 3.956072 10.509617 3.432017 3.458188 10.018023 11.902952 2.187390 2.180019 12.697390 10.972823 1.092552 12.305780 7.579056 11.522338 10.984371 5.858214 8.774945 4.368576 12.403409 2.510747 10.785770 0.000000 9.217683 5.093885 14.116917 3.030858 11.858058 11.309311 6.334620 10.001090 5.367617 9.631679 7.751758 8.229425 10.509086 8.835980 10.345873 6.360968 10.146724 10.661151 3.956804 10.444988 11.751072 3.432200 3.458540 12.514528 11.317447 2.187468 2.180619 12.341995 1.092553 7.665073 8.735553 10.998588 9.365354 5.838314 12.085220 4.369381 11.330703 2.511248 13.093107 0.000000 7.546453 8.939544 8.533371 11.832194 0.989919 3.866351 6.745584 4.929970 7.082612 3.252790 4.710478 4.420513 1.982066 3.927514 3.828469 6.179354 2.534182 6.044746 8.487319 7.199701 6.347312 9.368634 9.234508 7.664552 8.386077 10.632219 10.755031 8.606247 11.348920 5.367005 4.664106 2.366917 5.146564 6.834591 5.730521 8.808241 9.280563 11.469643 9.627930 12.440691 0.000000 C20H12Br4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.8416000000003 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41BrBrBrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1399438 0.0340388 0.0301403 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= 18915 NPrTT= 94980 LenC2= 15336 LenP2D= 46476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 4.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 304 304 304 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1156.15183988764 -1155.30004550502 0.851794382618 -1156.05263078795 -0.752585282935 -1156.42433402895 -0.371703241000 -1156.58450246058 -0.160168431626 -1156.62009592590 -0.035593465317 -1156.63064504747 -0.010549121577 -1156.63244067165 -0.001795624175 -1156.63259223399 -0.000151562345 -1156.63261845182 -0.000026217831 -1156.63261955875 -0.000001106922 -1156.63261997268 -0.000000413933 -1156.63261998852 -0.000000015841 -1156.63261999297 -0.000000004447 -1156.63261999334 -0.000000000372 -1156.63261999333 0.000000000007 -1156.63261999336 -0.000000000024 -1156.63261999 17 1.115741543399e+03 -7.277401974539e+03 2.703099231107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326332 IEndB= 326332 NGot= 939524096 MDV= 939315847 LenX= 939315847 LenY= 939214282 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 9.94D+02 1.44D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 3.83D+02 3.49D+00. 123 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.49D+00 1.67D-01. 123 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.05D-03 4.64D-03. 117 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 4.84D-07 5.29D-05. 26 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 4.66D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 8.58D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.169 3.394 352.575 22.026 -2.061 170.437 832.034 14.498 690.180 51.063 -27.663 295.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7748.500S Thu Nov 9 13:32:31 2017 -18.82453 -18.76260 -18.76014 -14.06785 -14.06674 -10.03448 -10.03210 -10.00987 -9.99383 -9.99274 -9.98689 -9.98495 -9.97929 -9.97803 -9.95331 -9.95272 -9.94773 -9.94514 -9.94365 -9.94273 -9.94157 -9.93813 -9.93673 -9.93311 -9.93163 -1.00791 -0.97711 -0.97507 -0.89417 -0.89326 -0.82467 -0.82099 -0.81361 -0.78805 -0.78649 -0.75251 -0.75100 -0.73675 -0.72800 -0.70745 -0.70389 -0.67948 -0.67806 -0.63063 -0.62516 -0.60801 -0.58999 -0.57886 -0.56798 -0.55470 -0.54464 -0.53060 -0.51687 -0.50089 -0.49125 -0.46758 -0.46586 -0.46085 -0.44736 -0.44238 -0.43718 -0.42667 -0.41655 -0.41542 -0.41146 -0.40577 -0.40171 -0.39581 -0.39298 -0.39109 -0.37835 -0.37200 -0.36909 -0.36217 -0.36069 -0.35873 -0.35458 -0.33906 -0.33747 -0.33105 -0.32500 -0.31932 -0.31543 -0.29920 -0.29427 -0.29029 -0.28560 -0.27168 -0.27023 -0.26655 -0.26141 -0.26068 -0.23804 -0.23583 -0.23337 -0.23192 -0.22365 -0.22074 -0.21836 -0.10168 -0.09542 -0.07926 -0.07037 -0.06821 -0.06721 -0.06569 -0.05623 -0.05434 -0.05367 -0.02766 -0.00073 0.00610 0.00975 0.01666 0.02436 0.03495 0.04014 0.04538 0.04735 0.04831 0.04990 0.05545 0.05777 0.06573 0.06844 0.07322 0.07918 0.08375 0.08478 0.09261 0.10798 0.11476 0.12062 0.13300 0.13319 0.14408 0.14606 0.15553 0.16010 0.16803 0.16903 0.17441 0.18096 0.18462 0.18777 0.19408 0.19848 0.20350 0.20531 0.21389 0.22322 0.22677 0.23885 0.24457 0.25632 0.25823 0.26776 0.27349 0.27881 0.28157 0.28448 0.28787 0.29271 0.29640 0.30125 0.31118 0.31404 0.31786 0.31951 0.32608 0.33071 0.33497 0.34278 0.34399 0.34537 0.35043 0.35334 0.35539 0.35758 0.36099 0.36348 0.36512 0.36715 0.36856 0.37165 0.37234 0.37595 0.37762 0.38436 0.38601 0.38989 0.39111 0.39573 0.39846 0.40250 0.40581 0.41245 0.41979 0.42273 0.42650 0.43350 0.43888 0.44473 0.44994 0.45321 0.45557 0.46393 0.46818 0.47386 0.47668 0.48164 0.48600 0.49054 0.49693 0.49978 0.50443 0.50768 0.52063 0.54103 0.55253 0.56030 0.56415 0.57688 0.58123 0.58697 0.59066 0.59848 0.61203 0.62134 0.63076 0.64094 0.64447 0.66864 0.67642 0.68321 0.69028 0.70452 0.70634 0.71330 0.72685 0.74012 0.74142 0.75983 0.77140 0.78863 0.79337 0.82574 0.83968 0.86677 0.87654 0.88151 0.89603 0.90936 0.91899 0.92495 0.93083 0.93997 0.94335 0.94742 0.95880 0.96136 0.97326 0.99273 1.01777 1.02837 1.06756 1.07430 1.08456 1.10076 1.10843 1.11716 1.13161 1.13597 1.15140 1.15863 1.16263 1.18864 1.20336 1.28868 1.31720 1.33684 1.38149 1.38850 1.41749 1.45210 1.46328 1.68994 1.70536 1.72312 7.50520 7.62871 8.20624 8.34599 22.23173 22.27141 22.30210 22.47527 22.49526 22.50581 22.52047 22.54813 22.55053 22.56798 22.59647 22.62557 22.63146 22.65199 22.66182 22.66923 22.69021 22.75276 22.75411 22.76271 31.48346 31.49316 41.48826 41.53948 41.54813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br Br Br O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028979 0.030889 0.026700 0.023652 -0.387029 -0.211476 -0.258899 -0.467670 -0.476050 0.139964 0.297384 -0.462021 0.149617 -0.332405 0.115101 0.106867 -0.384996 0.646643 0.658116 -0.481618 -0.241949 -0.500249 -0.245010 -0.216318 -0.169282 -0.211351 -0.164009 -0.233296 -0.237717 0.243832 0.282371 0.232654 0.319682 0.301515 0.336985 0.338009 0.256171 0.254705 0.261251 0.261043 0.369214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Br Br Br O O O N N C C C C C C C C C C C C C C C C C C C C 0.028979 0.030889 0.026700 0.023652 -0.017815 -0.211476 -0.258899 -0.147989 -0.174534 0.139964 0.297384 -0.218189 0.149617 -0.050034 0.115101 0.106867 -0.152341 0.646643 0.658116 -0.481618 0.095036 -0.500249 0.092999 -0.216318 0.086890 -0.211351 0.090696 0.027954 0.023326 0.00000 -2.27062964e-01 -3.39133559e-01 1.29598160e+00 4.98169245e+02 3.39351051e+00 3.52575270e+02 2.20258899e+01 -2.06079216e+00 1.70437177e+02 -2.8567 -1.4804 -0.0004 0.0004 0.0006 1.9277 7.8355 11.1397 16.1239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 7.7007 11.1210 16.1093 31.4912 39.4885 45.2625 69.2158 70.3467 73.5695 85.4215 89.0181 105.2831 110.5103 131.7286 138.6898 172.8339 201.7581 202.0246 208.4610 226.3751 234.5344 249.8303 264.9579 282.5419 292.6929 300.4483 322.8410 364.6856 372.2460 376.1618 381.2204 406.9973 435.1443 440.9226 445.8448 447.4024 470.9309 476.0822 528.6085 572.9433 577.2919 580.8056 604.0686 630.4259 659.9677 671.6971 679.5333 681.0585 688.2653 712.4317 721.7613 725.9642 749.9988 766.8176 799.1870 799.5082 801.2174 835.2540 836.8356 874.0534 875.9492 915.5765 923.7969 927.3639 932.1400 944.8986 946.4745 979.5432 991.0823 992.6624 1054.5848 1074.8755 1077.2413 1090.7039 1111.6545 1137.5723 1139.7519 1163.1810 1219.4711 1238.1542 1238.8604 1258.3834 1263.8300 1267.2054 1278.5257 1309.0559 1356.6240 1360.9818 1384.8343 1397.4662 1400.8842 1405.7903 1428.1857 1432.8139 1487.6375 1495.2607 1507.3743 1559.3408 1561.8840 1580.5968 1591.6172 1592.8519 1602.9769 1611.3663 1623.6972 3115.8202 3127.3858 3165.3285 3165.6231 3168.8950 3185.5721 3185.9273 3187.9873 3188.8596 3475.3039 3482.8863 3574.3088 32.0124 28.8883 17.8738 10.8203 12.2942 8.7075 8.0839 7.9948 17.3302 7.7771 7.0194 10.7252 8.8786 12.3358 6.4155 7.8757 61.2873 64.3602 6.2968 6.8605 6.5141 7.5336 9.0530 6.8967 8.6183 5.5280 6.3448 7.1470 5.0890 5.4715 1.2501 7.3467 5.1077 4.6149 3.2925 3.6927 5.3434 4.6869 4.8917 5.2972 5.1568 4.4742 5.6714 7.5080 3.3592 1.5605 5.1784 4.5693 1.9720 5.8139 3.6293 3.0309 6.0453 4.1270 1.3267 1.3393 6.3578 1.6508 5.9299 5.0745 6.8465 1.9806 3.9946 1.3897 1.3717 1.3533 1.3575 1.3644 7.2064 7.2901 3.3498 2.2707 1.9173 2.5481 1.9255 1.4461 1.4606 1.1564 2.4651 1.6931 1.7131 1.9729 2.1512 1.7324 2.4999 1.4308 5.9541 6.8373 4.9807 4.1196 3.9381 5.8742 2.4314 2.5717 2.6006 2.6527 2.7878 5.2451 5.2352 5.4886 7.3931 7.6148 5.8997 5.3367 6.2591 1.0909 1.0901 1.0891 1.0891 1.0949 1.0970 1.0964 1.0943 1.0936 1.0766 1.0758 1.0663 0.0011 0.0021 0.0027 0.0063 0.0113 0.0105 0.0228 0.0233 0.0553 0.0334 0.0328 0.0700 0.0639 0.1261 0.0727 0.1386 1.4699 1.5477 0.1612 0.2071 0.2111 0.2770 0.3745 0.3244 0.4350 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