Gaussian 09 GINC-KIMIK2031 CBGUSER 000293242 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.11949999999973 0 1 AuxInfo=1/0/N:20,21,15,14,12,18,19,22,23,11,17,10,9,6,16,24,8,13,7,1,4,5,2,3/E:(1,2)(6,7)(8,9)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45BrO1O1NNC3C3C3C3C3C3CC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s7;s8;s9s10;s6;s1s8;s9;s10;s4;s13;s16;s16;s17;s17;s18;s19;s5s22s23;s11;s4;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29584.inp" -scrdir="/scratch/" chk=000293242.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 000293242 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 79 16 16 14 14 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 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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 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 R44 R45 R46 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 13 5 5 7 16 26 24 7 8 12 9 10 13 11 14 11 15 25 27 28 29 17 30 31 32 33 34 35 18 19 20 21 22 36 23 37 38 39 40 41 42 43 24 44 24 45 1.9279 1.2248 1.2241 1.4443 1.3832 1.0154 1.4562 1.4115 1.4121 1.4909 1.4147 1.4117 1.4652 1.3977 1.4925 1.4012 1.4917 1.0892 1.0969 1.1048 1.1002 1.3441 1.1018 1.0991 1.0988 1.1041 1.0967 1.1001 1.4262 1.4235 1.493 1.4965 1.3826 1.0861 1.3807 1.09 1.1021 1.0968 1.1019 1.0996 1.0996 1.0995 1.4106 1.0967 1.4131 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 16 2 2 3 7 7 8 4 4 6 6 6 10 7 7 11 8 8 11 9 9 10 6 6 6 27 27 28 1 1 8 9 9 9 30 30 31 10 10 10 33 33 34 4 4 18 13 13 20 16 16 22 16 16 23 17 17 17 38 38 39 17 17 17 41 41 42 18 18 24 19 19 24 5 5 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 26 26 3 24 24 8 12 12 6 9 9 10 13 13 11 14 14 11 15 15 10 25 25 27 28 29 28 29 29 8 17 17 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 21 21 22 36 36 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 24 45 45 22 23 23 123.3009 116.0649 120.3517 123.8632 118.0115 118.1253 118.7879 121.8065 119.399 120.1679 118.7959 121.0303 120.4607 119.8441 119.6745 118.9985 120.8521 120.1494 119.6139 120.2978 120.0864 121.1008 119.4807 119.4132 113.9957 110.2 111.7137 106.8993 107.1905 106.4448 112.5158 120.4735 127.0105 111.4643 111.5594 112.6417 107.2346 106.6567 106.9577 110.5807 113.2378 111.5117 107.2081 106.4552 107.5123 118.4021 121.815 119.78 122.6377 121.4144 115.9479 119.7258 120.3445 119.9295 119.8518 119.7418 120.4064 111.4415 113.0632 111.4519 107.0656 106.3545 107.0933 113.1445 110.9522 111.0099 107.0838 107.1132 107.2475 120.1647 120.8095 119.0258 120.1297 120.8932 118.9771 119.8105 119.8417 120.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 26 26 7 7 26 26 2 2 3 3 8 8 12 12 7 7 12 12 7 7 7 8 8 8 4 4 6 6 6 6 13 13 6 6 10 10 7 7 14 14 7 7 7 11 11 11 8 8 15 15 8 8 8 11 11 11 1 1 8 8 4 4 19 19 4 4 18 18 13 13 13 21 21 21 13 13 13 20 20 20 16 16 36 36 16 16 37 37 18 18 44 44 19 19 45 45 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 7 7 7 7 16 16 16 16 24 24 24 24 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 9 6 9 18 19 18 19 22 23 22 23 4 9 4 9 10 13 10 13 27 28 29 27 28 29 11 14 11 14 11 15 11 15 1 17 1 17 10 25 10 25 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 20 21 20 21 22 36 22 36 23 37 23 37 38 39 40 38 39 40 41 42 43 41 42 43 24 44 24 44 24 45 24 45 5 23 5 23 5 22 5 22 -80.9024 99.9742 105.1962 -73.9272 -177.922 2.6999 -4.2715 176.3504 0.0608 -179.9143 -179.9511 0.0738 -178.5675 0.536 2.3796 -178.5169 -0.638 -178.9775 178.4382 0.0987 -11.4963 108.6906 -133.197 169.4565 -70.3567 47.7557 178.511 -1.5274 -0.6045 179.3571 0.8138 -178.6861 179.1562 -0.3438 88.0221 -92.1205 -90.3306 89.5268 0.7802 179.9364 -179.1817 -0.0255 -52.0887 67.7572 -171.938 127.8725 -112.2817 8.0231 -0.8889 179.9544 178.6121 -0.5446 61.2344 -178.4249 -57.0097 -118.2631 2.0775 123.4928 -0.0519 -179.9847 -179.899 0.1682 -179.1723 0.646 0.2188 -179.9629 179.1694 -0.7363 -0.2003 179.894 -59.2472 -179.9038 59.3961 120.6891 0.0324 -120.6677 -0.4881 119.8949 -120.9507 179.5748 -60.0422 59.1122 -0.1312 179.9102 -179.9502 0.0911 0.0944 -179.9572 179.9994 -0.0521 -179.9502 0.0248 0.0092 179.9842 179.9691 -0.0059 0.0196 -179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 17205 NPrTT= 86872 LenC2= 14570 LenP2D= 45540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 2.67D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00301 0.00796 0.00823 0.00873 0.00882 0.00949 0.01224 0.01396 0.01519 0.01545 0.01557 0.01616 0.01641 0.01756 0.01768 0.01816 0.01852 0.01918 0.01968 0.01992 0.01996 0.02051 0.02084 0.02101 0.02104 0.02172 0.02181 0.02263 0.02917 0.03368 0.07048 0.07180 0.07202 0.07217 0.07229 0.07239 0.07275 0.07286 0.07325 0.07430 0.10356 0.13815 0.15362 0.15929 0.15941 0.15995 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16008 0.16024 0.16041 0.16064 0.16125 0.16146 0.16516 0.20395 0.22003 0.22291 0.22989 0.23484 0.24726 0.24895 0.24953 0.24964 0.24997 0.24999 0.25000 0.25001 0.25029 0.25034 0.25103 0.25442 0.25764 0.27559 0.31937 0.32654 0.33024 0.33193 0.33219 0.33259 0.33310 0.33434 0.33457 0.33493 0.33560 0.33643 0.33672 0.33726 0.33736 0.33764 0.33799 0.33884 0.34036 0.34046 0.34050 0.34066 0.34323 0.34896 0.35002 0.35280 0.36499 0.37149 0.38859 0.39360 0.40564 0.40863 0.41788 0.42902 0.43187 0.44409 0.44894 0.45199 0.45838 0.46521 0.47705 0.48958 0.50766 0.58603 0.71162 0.93429 RFO step: Lambda=-1.60784915D-07. 1 2 3 0.00169716 0.00000155 0.00000000 0.00000138 0.00000015 0.00000015 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 R44 R45 R46 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.80073 2.45291 2.45146 2.72001 2.63683 1.93226 2.76733 2.69320 2.70051 2.86323 2.69322 2.69989 2.80975 2.66924 2.86721 2.67183 2.86727 2.07201 2.08425 2.09153 2.08272 2.57133 2.08836 2.09483 2.08352 2.08885 2.08456 2.08983 2.70477 2.70151 2.87130 2.87684 2.64429 2.07255 2.64808 2.06666 2.08911 2.08485 2.09022 2.08164 2.09291 2.09359 2.67762 2.06563 2.67545 2.06603 2.20256 2.03929 2.02882 2.15512 2.06323 2.06484 2.07232 2.10663 2.10414 2.10186 2.06308 2.11771 2.10539 2.09572 2.08197 2.06532 2.10971 2.10807 2.07263 2.11561 2.09495 2.13224 2.07431 2.07635 1.93979 1.94496 1.93304 1.86916 1.90788 1.86634 1.96125 2.06842 2.25328 1.94367 1.95474 1.93596 1.86728 1.88920 1.86940 1.94086 1.93811 1.94712 1.89005 1.86083 1.88374 2.07874 2.12917 2.07519 2.16242 2.09480 2.02596 2.10827 2.08541 2.08950 2.10036 2.08857 2.09395 1.94434 1.93502 1.94089 1.89202 1.85887 1.88994 1.96825 1.92079 1.92254 1.89149 1.89524 1.86215 2.08221 2.12288 2.07809 2.08967 2.11565 2.07784 2.08426 2.08826 2.11065 -1.18516 1.99108 2.13295 -0.97398 3.10715 -0.04903 -0.21004 2.91697 0.00641 -3.12929 -3.13582 0.01167 3.14060 -0.03675 -0.01590 3.08993 0.01559 -3.11054 -3.11112 0.04594 -0.50677 1.57663 -2.63118 2.61964 -1.58014 0.49523 3.13079 -0.02471 0.02418 -3.13132 0.01723 -3.12346 -3.13971 0.00278 1.43359 -1.73231 -1.69274 1.42455 0.01024 3.12632 -3.11746 -0.00138 -0.86012 1.23010 -2.96545 2.26722 -1.92574 0.16190 -0.03064 3.13649 3.11007 -0.00599 0.93349 3.03946 -1.14154 -2.20719 -0.10123 2.00096 0.00037 -3.14002 -3.11565 0.02715 3.12784 -0.01769 0.00038 3.13803 -3.12903 -0.01409 -0.00199 3.11294 -0.99013 -3.09884 1.08060 2.15029 0.04159 -2.06215 -0.00123 2.11311 -2.12162 3.14148 -1.02736 1.02109 0.00400 -3.14150 -3.13365 0.00404 -0.00081 3.13295 -3.11567 0.01810 3.14067 -0.00689 0.00289 3.13851 3.14092 0.00531 0.00699 -3.12862 0.00007 -0.00007 -0.00008 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 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-0.00026 -0.00123 -0.00124 -0.00174 -0.00175 0.00082 0.00077 0.00131 0.00126 0.00015 0.00019 -0.00031 -0.00027 -0.00003 -0.00002 0.00007 0.00008 0.00006 0.00019 -0.00005 0.00008 0.00032 0.00035 0.00035 0.00042 0.00045 0.00045 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00012 -0.00016 -0.00025 0.00013 0.00028 0.00026 0.00040 0.00006 0.00011 0.00003 0.00008 0.00013 0.00013 0.00015 0.00016 0.00016 0.00019 -0.00003 -0.00008 0.00006 0.00001 -0.00059 -0.00057 -0.00059 -0.00068 -0.00066 -0.00068 0.00019 0.00027 0.00005 0.00012 0.00006 0.00011 0.00011 0.00017 0.00000 -0.00001 -0.00006 -0.00006 0.00094 0.00088 0.00093 0.00087 0.00081 0.00085 -0.00030 -0.00038 -0.00026 -0.00022 -0.00031 -0.00019 -0.00008 -0.00001 -0.00013 -0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00007 0.00002 0.00006 -0.00002 0.00002 0.00027 -0.00007 -0.00008 0.00003 -0.00006 0.00001 0.00019 0.00005 0.00006 -0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00003 0.00005 0.00005 -0.00001 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00006 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00008 0.00005 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00012 0.00004 -0.00009 -0.00001 -0.00008 -0.00008 0.00001 0.00007 0.00009 0.00001 0.00001 0.00000 -0.00008 -0.00004 0.00011 0.00002 -0.00002 -0.00002 -0.00001 -0.00009 0.00007 0.00002 -0.00009 0.00005 -0.00009 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00005 -0.00006 0.00015 0.00002 -0.00002 0.00003 -0.00008 -0.00013 0.00000 -0.00001 0.00009 -0.00005 -0.00004 0.00000 0.00006 -0.00008 0.00002 0.00010 -0.00008 -0.00002 0.00007 0.00006 -0.00013 -0.00030 -0.00074 -0.00019 -0.00063 0.00003 0.00036 -0.00008 0.00025 -0.00005 -0.00009 0.00008 0.00004 -0.00043 0.00002 -0.00032 0.00013 0.00016 0.00010 0.00005 0.00000 -0.00092 -0.00095 -0.00094 -0.00081 -0.00084 -0.00083 0.00035 0.00030 -0.00010 -0.00014 -0.00026 -0.00014 -0.00021 -0.00009 -0.00010 -0.00041 -0.00016 -0.00047 -0.00001 -0.00001 0.00004 0.00003 0.00073 0.00081 0.00077 0.00068 0.00076 0.00072 0.00019 0.00019 0.00007 0.00007 -0.00182 -0.00176 -0.00187 -0.00170 -0.00164 -0.00175 -0.00017 -0.00053 0.00015 -0.00021 0.00022 0.00022 -0.00011 -0.00011 -0.00024 -0.00011 0.00010 0.00023 0.00256 0.00240 0.00256 0.00291 0.00275 0.00290 0.00002 -0.00006 0.00000 -0.00032 -0.00039 -0.00034 0.00005 0.00002 0.00005 0.00002 -0.00003 0.00003 -0.00016 -0.00010 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00003 -0.00006 -0.00009 0.00059 -0.00001 -0.00002 0.00012 -0.00020 0.00000 -0.00039 -0.00003 0.00004 -0.00006 -0.00004 0.00005 -0.00014 0.00001 -0.00007 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00005 0.00009 0.00001 -0.00017 0.00004 -0.00010 0.00000 -0.00008 0.00000 -0.00003 0.00001 0.00007 0.00004 0.00000 -0.00002 0.00012 0.00003 0.00012 0.00003 -0.00009 -0.00002 0.00016 -0.00011 0.00005 0.00006 0.00000 0.00006 -0.00007 -0.00003 -0.00004 0.00008 -0.00007 0.00005 0.00002 -0.00007 0.00001 0.00005 0.00004 -0.00006 0.00002 0.00002 0.00000 -0.00002 0.00011 0.00010 0.00006 -0.00011 -0.00010 -0.00008 -0.00033 -0.00011 0.00044 0.00009 -0.00001 0.00007 0.00002 -0.00014 -0.00004 0.00010 0.00010 -0.00002 -0.00004 0.00000 -0.00014 0.00005 0.00009 -0.00014 0.00019 -0.00023 0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00007 -0.00008 0.00020 0.00006 -0.00004 0.00003 -0.00011 -0.00017 -0.00002 0.00001 0.00011 -0.00012 -0.00006 0.00008 0.00021 -0.00010 -0.00011 0.00026 -0.00009 -0.00017 0.00021 0.00018 -0.00039 -0.00154 -0.00198 -0.00194 -0.00238 0.00085 0.00113 0.00123 0.00151 0.00010 0.00010 -0.00023 -0.00023 -0.00045 0.00000 -0.00025 0.00021 0.00022 0.00029 0.00001 0.00008 -0.00060 -0.00060 -0.00059 -0.00039 -0.00039 -0.00038 0.00031 0.00030 -0.00013 -0.00014 -0.00029 -0.00027 -0.00037 -0.00034 0.00003 -0.00014 0.00010 -0.00006 0.00005 0.00010 0.00006 0.00011 0.00086 0.00093 0.00092 0.00084 0.00092 0.00091 0.00016 0.00011 0.00013 0.00008 -0.00240 -0.00232 -0.00245 -0.00238 -0.00230 -0.00243 0.00002 -0.00026 0.00020 -0.00008 0.00028 0.00033 0.00000 0.00005 -0.00024 -0.00012 0.00004 0.00017 0.00351 0.00328 0.00348 0.00378 0.00355 0.00375 -0.00028 -0.00043 -0.00027 -0.00054 -0.00069 -0.00053 -0.00003 0.00001 -0.00008 -0.00005 -0.00006 0.00005 -0.00018 -0.00008 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00008 -0.00007 3.80132 2.45290 2.45143 2.72013 2.63663 1.93226 2.76694 2.69317 2.70055 2.86316 2.69318 2.69994 2.80961 2.66925 2.86714 2.67183 2.86721 2.07200 2.08425 2.09153 2.08274 2.57126 2.08836 2.09483 2.08354 2.08883 2.08458 2.08988 2.70486 2.70153 2.87113 2.87688 2.64419 2.07255 2.64800 2.06666 2.08908 2.08486 2.09029 2.08168 2.09291 2.09357 2.67773 2.06566 2.67557 2.06605 2.20247 2.03927 2.02898 2.15500 2.06329 2.06490 2.07232 2.10669 2.10408 2.10183 2.06304 2.11779 2.10532 2.09577 2.08199 2.06525 2.10972 2.10813 2.07267 2.11555 2.09496 2.13226 2.07431 2.07634 1.93990 1.94507 1.93310 1.86906 1.90778 1.86626 1.96092 2.06830 2.25372 1.94377 1.95473 1.93603 1.86729 1.88907 1.86936 1.94096 1.93821 1.94710 1.89001 1.86083 1.88360 2.07879 2.12926 2.07505 2.16262 2.09457 2.02600 2.10833 2.08538 2.08948 2.10037 2.08864 2.09386 1.94455 1.93508 1.94085 1.89205 1.85876 1.88977 1.96823 1.92080 1.92265 1.89137 1.89518 1.86222 2.08242 2.12278 2.07798 2.08993 2.11556 2.07768 2.08447 2.08844 2.11026 -1.18670 1.98911 2.13102 -0.97636 3.10800 -0.04790 -0.20881 2.91848 0.00650 -3.12919 -3.13605 0.01144 3.14014 -0.03675 -0.01615 3.09014 0.01580 -3.11025 -3.11111 0.04602 -0.50737 1.57604 -2.63177 2.61925 -1.58053 0.49485 3.13110 -0.02441 0.02405 -3.13146 0.01694 -3.12373 -3.14007 0.00244 1.43362 -1.73244 -1.69264 1.42448 0.01029 3.12642 -3.11740 -0.00126 -0.85927 1.23103 -2.96453 2.26807 -1.92482 0.16281 -0.03048 3.13660 3.11020 -0.00591 0.93109 3.03713 -1.14399 -2.20957 -0.10353 1.99854 0.00039 -3.14028 -3.11545 0.02707 3.12812 -0.01736 0.00038 3.13809 -3.12927 -0.01421 -0.00195 3.11311 -0.98663 -3.09556 1.08408 2.15407 0.04514 -2.05840 -0.00151 2.11268 -2.12189 3.14094 -1.02806 1.02056 0.00397 -3.14150 -3.13373 0.00399 -0.00087 3.13299 -3.11585 0.01801 3.14069 -0.00687 0.00287 3.13849 3.14095 0.00534 0.00692 -3.12869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.006934 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.202586e-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 R44 R45 R46 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 13 5 5 7 16 26 24 7 8 12 9 10 13 11 14 11 15 25 27 28 29 17 30 31 32 33 34 35 18 19 20 21 22 36 23 37 38 39 40 41 42 43 24 44 24 45 2.0113 1.298 1.2973 1.4394 1.3954 1.0225 1.4644 1.4252 1.429 1.5152 1.4252 1.4287 1.4869 1.4125 1.5173 1.4139 1.5173 1.0965 1.1029 1.1068 1.1021 1.3607 1.1051 1.1085 1.1026 1.1054 1.1031 1.1059 1.4313 1.4296 1.5194 1.5224 1.3993 1.0967 1.4013 1.0936 1.1055 1.1033 1.1061 1.1016 1.1075 1.1079 1.4169 1.0931 1.4158 1.0933 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 16 2 2 3 7 7 8 4 4 6 6 6 10 7 7 11 8 8 11 9 9 10 6 6 6 27 27 28 1 1 8 9 9 9 30 30 31 10 10 10 33 33 34 4 4 18 13 13 20 16 16 22 16 16 23 17 17 17 38 38 39 17 17 17 41 41 42 18 18 24 19 19 24 5 5 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 26 26 3 24 24 8 12 12 6 9 9 10 13 13 11 14 14 11 15 15 10 25 25 27 28 29 28 29 29 8 17 17 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 21 21 22 36 36 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 24 45 45 22 23 23 126.1972 116.843 116.2429 123.4791 118.2145 118.3064 118.7352 120.7008 120.5585 120.4274 118.206 121.336 120.6302 120.0757 119.2882 118.3341 120.8772 120.7838 118.7528 121.2155 120.0316 122.1684 118.8494 118.9664 111.142 111.4383 110.7549 107.0952 109.3135 106.9337 112.3713 118.5116 129.1032 111.3642 111.9984 110.9226 106.9871 108.2434 107.1089 111.2033 111.0456 111.562 108.2921 106.6179 107.9306 119.103 121.9922 118.8997 123.8978 120.0232 116.079 120.7952 119.485 119.7194 120.3417 119.6664 119.9743 111.4027 110.8683 111.2046 108.4048 106.5054 108.2857 112.7724 110.0534 110.1534 108.3743 108.5892 106.6931 119.3019 121.632 119.0658 119.7293 121.2177 119.0516 119.4194 119.6485 120.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 16 16 26 26 7 7 26 26 2 2 3 3 8 8 12 12 7 7 12 12 7 7 7 8 8 8 4 4 6 6 6 6 13 13 6 6 10 10 7 7 14 14 7 7 7 11 11 11 8 8 15 15 8 8 8 11 11 11 1 1 8 8 4 4 19 19 4 4 18 18 13 13 13 21 21 21 13 13 13 20 20 20 16 16 36 36 16 16 37 37 18 18 44 44 19 19 45 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 7 7 7 7 16 16 16 16 24 24 24 24 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 9 6 9 18 19 18 19 22 23 22 23 4 9 4 9 10 13 10 13 27 28 29 27 28 29 11 14 11 14 11 15 11 15 1 17 1 17 10 25 10 25 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 20 21 20 21 22 36 22 36 23 37 23 37 38 39 40 38 39 40 41 42 43 41 42 43 24 44 24 44 24 45 24 45 5 23 5 23 5 22 5 -67.9048 114.0807 122.2093 -55.8052 178.0265 -2.8094 -12.0342 167.1298 0.3672 -179.2952 -179.6691 0.6685 179.9429 -2.1057 -0.9113 177.0401 0.893 -178.2209 -178.2541 2.632 -29.0358 90.3344 -150.7555 150.0944 -90.5354 28.3747 179.381 -1.4157 1.3854 -179.4113 0.9874 -178.9613 -179.8919 0.1595 82.1388 -99.2538 -96.9869 81.6204 0.5866 179.1252 -178.6175 -0.0789 -49.2814 70.4794 -169.9077 129.9024 -110.3369 9.2761 -1.7555 179.7075 178.1937 -0.3432 53.4852 174.148 -65.4052 -126.4628 -5.8 114.6468 0.021 -179.9097 -178.5134 1.5558 179.2118 -1.0137 0.0216 179.7961 -179.2799 -0.8074 -0.1142 178.3584 -56.7305 -177.5505 61.9141 123.2027 2.3827 -118.1527 -0.0703 121.0725 -121.5602 179.9937 -58.8635 58.5039 0.229 -179.9948 -179.5449 0.2312 -0.0466 179.5047 -178.5145 1.0368 179.9472 -0.3948 0.1653 179.8233 179.9616 0.3044 0.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 368.11949999999973 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8.908363 7.438936 1.105509 3.345059 9.624942 8.281410 9.332796 7.493498 8.011172 5.451994 4.738546 3.655748 9.087116 9.057539 9.179422 4.981860 6.438258 5.026761 9.366081 6.747886 0.000000 4.308980 12.694519 11.812185 7.971039 11.710524 5.611217 6.926434 4.744125 7.452996 5.474564 6.796585 5.484176 3.435204 8.931949 5.230280 8.673134 2.172581 9.809423 8.548319 1.103256 2.603977 10.699266 9.554766 10.576084 7.497031 8.494553 6.247988 5.931007 4.517311 9.557565 9.224854 9.365872 5.066476 6.234465 4.557336 10.114612 7.854030 1.791504 0.000000 3.125401 12.400204 11.244908 7.887444 11.303344 5.406304 6.716889 4.321626 7.121233 4.905945 6.316214 5.490341 2.901039 8.623511 4.437486 8.477922 2.178962 9.743715 8.100081 1.106097 3.311385 10.546480 9.048146 10.224494 6.952263 8.560169 6.457220 5.705928 4.723375 9.173426 9.120197 8.952986 3.932679 5.421046 4.010835 10.207094 7.249310 1.772120 1.790637 0.000000 4.641412 11.073307 10.604494 5.203065 10.198553 3.274795 4.109085 2.611253 4.371786 3.012028 3.872599 3.846613 2.634574 5.685937 3.431454 6.307193 2.197550 7.420502 6.642971 3.537445 1.101559 8.604844 7.943235 8.828496 4.580239 5.464444 4.341139 4.779884 3.388127 6.484030 5.774026 6.134016 4.049224 4.273049 2.868759 7.493676 6.083146 4.225973 3.691819 4.199611 0.000000 4.965046 11.648629 11.183183 6.311887 10.809044 4.337146 5.413321 3.834515 5.963710 4.582500 5.576910 4.306624 3.226008 7.304923 4.854761 7.246925 2.168052 8.247865 7.528525 2.842858 1.107519 9.329686 8.699067 9.525445 6.339316 6.595113 4.748256 5.156744 3.448541 8.015128 7.343375 7.847387 5.207540 5.795721 4.170385 8.321754 7.034061 3.387239 2.586087 3.783576 1.791417 0.000000 4.969444 12.619569 11.982268 6.936315 11.688515 4.801148 5.772307 3.825887 5.932848 4.061561 5.153466 5.244726 3.230155 7.266752 3.801923 7.973204 2.169599 9.127451 8.152002 2.841898 1.107880 10.255592 9.397182 10.370188 5.678663 7.248922 5.868594 6.033001 4.557283 8.096688 7.420404 7.570886 4.185566 4.625251 2.867815 9.249510 7.482135 3.811917 2.612106 3.328496 1.794132 1.777329 0.000000 9.068443 2.428396 3.975238 4.615263 2.686431 6.607916 5.952604 7.988001 6.868002 8.698334 8.187128 6.158281 8.892382 6.708549 10.181306 3.461992 9.845602 2.181112 3.931700 10.906767 10.124117 1.093085 3.444946 2.169660 8.964223 4.687437 5.451870 5.872015 7.104922 5.914678 6.704946 7.672329 10.441207 10.654606 10.774901 2.516392 5.025055 10.555209 11.616326 11.542470 9.496773 10.166632 11.168414 0.000000 6.038193 3.978829 2.436935 4.643827 2.689844 5.206303 5.083180 6.126008 5.936617 6.840400 6.745440 4.929407 6.719678 6.373482 8.023812 3.455445 7.934777 3.922405 2.178767 8.743986 8.796290 3.445199 1.093294 2.168645 7.542809 5.485318 5.048629 4.060717 5.827769 5.644531 7.021407 7.110778 7.855423 8.549857 8.816205 5.019147 2.514426 8.320848 9.711160 9.039899 8.426058 9.135885 9.754684 4.330653 0.000000 0.3070500 0.0983148 0.0839990 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= 271 271 271 271 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17205 NPrTT= 86872 LenC2= 14498 LenP2D= 45173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 2.99D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 271 271 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1007.98169088103 -1008.19535133564 -0.213660454615 -1008.50498552933 -0.309634193690 -1008.53636538983 -0.031379860503 -1008.54861982984 -0.012254440007 -1008.54985243996 -0.001232610121 -1008.55202615272 -0.002173712759 -1008.55208608669 -0.000059933966 -1008.55209338899 -0.000007302299 -1008.55209433525 -0.000000946265 -1008.55209444496 -0.000000109712 -1008.55209446692 -0.000000021955 -1008.55209446845 -0.000000001532 -1008.55209446884 -0.000000000388 -1008.55209446888 -0.000000000048 -1008.55209447 15 9.959857156991e+02 -6.228635927408e+03 2.281011294050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819192704. IVT= 262303 IEndB= 262303 NGot= 939524096 MDV= 131784403 LenX= 131784403 LenY= 131703873 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.34715639e+00 1.54843773e+00 -1.73388354e+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 42 43 44 45 35 8 8 7 7 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 1 1 1 1 1 1 1 1 1 0.004182447 -0.013627373 0.019076526 0.076824653 0.002596693 -0.059331464 -0.003772821 -0.035285390 0.090684376 -0.012412536 0.000853253 0.008421038 -0.057440935 0.025764431 -0.024939889 0.002818085 0.003168540 -0.002251353 0.003337298 -0.000232966 -0.003649679 0.002470517 0.005030589 -0.000062985 0.002388067 0.001208597 -0.001466247 -0.002150787 0.003984683 0.001110521 -0.002442372 0.000481344 0.001927184 0.004779619 -0.013200579 -0.005443104 0.002106690 0.007700875 -0.005440832 0.009667113 0.008562785 0.001003264 -0.010974866 -0.001459402 0.007706840 0.000048534 0.002942523 -0.009602829 -0.007365848 -0.004517266 -0.003502125 -0.006980665 0.000314917 0.003474249 -0.012090204 0.004934685 -0.004815305 -0.007553464 -0.012532969 0.003886612 0.003147366 0.011027406 -0.007788868 0.017692437 -0.003722111 -0.001883969 0.014267888 -0.008042731 0.011231130 -0.013359652 0.004821065 -0.003128295 -0.001031825 0.003806046 0.001783067 0.005311739 0.001462807 -0.004564689 0.002906561 0.003544149 -0.000682812 0.000064732 -0.002026253 0.000668653 -0.003043273 -0.000999406 0.000084338 0.002864281 -0.000870378 -0.001154844 0.001908293 0.002063640 -0.004959156 -0.003434801 0.000996935 0.001616145 -0.001330424 -0.001397941 0.001362466 0.001515436 0.004636052 0.000226445 -0.003112303 -0.001440987 -0.001378341 -0.001370731 0.002684059 -0.005952612 -0.001891957 0.000341763 0.001077976 0.001711509 -0.002570832 0.001118972 -0.002191282 0.001854010 -0.004541054 -0.000827341 -0.000388347 0.003200486 0.001960856 0.001514550 0.000653316 -0.001108245 -0.004036014 -0.003723237 -0.005621412 -0.000188466 0.000062655 -0.001026080 -0.000406830 0.001784946 0.000559703 0.000649841 -0.001897513 0.090684376 0.014211596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.57342976871 -1008.57348377998 -0.000054011271 -1008.57348267751 0.000001102476 -1008.57348408937 -0.000001411865 -1008.57348404646 0.000000042911 -1008.57348413721 -0.000000090748 -1008.57348414357 -0.000000006366 -1008.57348414365 -0.000000000076 -1008.57348414370 -0.000000000046 -1008.57348414372 -0.000000000020 -1008.57348414 10 9.946855635390e+02 -6.177301910902e+03 2.256129671010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819192704. IVT= 262303 IEndB= 262303 NGot= 939524096 MDV= 131784403 LenX= 131784403 LenY= 131703873 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776114 -18.776007 -14.188335 -14.048358 -9.978912 -9.958520 -9.957407 -9.956431 -9.936802 -9.936130 -9.935966 -9.932807 -9.931583 -9.930553 -9.929195 -9.927130 -9.922287 -9.915438 -9.911913 -9.909032 -9.902608 -9.900810 -9.896467 -1.083400 -0.927505 -0.892734 -0.810597 -0.798252 -0.772671 -0.734117 -0.727839 -0.722507 -0.711946 -0.700622 -0.657450 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-1.14286 -0.98540 -0.33971 -2.48656 -0.80374 0.30613 0.17585 0.19802 1.11526 -0.17930 -0.23199 -3.00854 -0.54433 -0.14597 0.04760 -0.10247 -0.05530 0.01815 -0.00874 0.12187 0.13635 0.02136 0.01293 -0.03158 -0.00198 -0.01269 -0.00151 0.00306 0.00803 0.00578 0.02410 0.00410 -0.01292 -0.08111 -0.00363 -0.05414 -0.05146 0.02519 0.01597 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21468 0.78041 1.32307 1.23952 1.09119 0.52077 0.44073 0.33497 0.03813 0.03259 0.02410 1.13275 0.85885 0.98872 0.93006 1.01371 1.14418 1.13082 0.27743 0.40576 0.35217 1.13275 0.85885 0.98904 0.92984 1.34374 1.03570 0.90904 0.45377 0.34663 0.23144 1.15905 0.83119 0.80794 0.77707 0.96687 1.11639 1.04744 0.14197 0.34919 0.29473 1.15966 0.83048 0.89276 0.64745 0.98656 0.97153 0.95230 0.15753 0.26653 0.11834 1.17442 0.81371 0.75435 0.44084 0.87647 0.90210 0.78961 -0.01195 -0.04354 0.13259 1.17432 0.81388 0.74792 0.41656 0.80934 0.93916 0.83801 0.07152 -0.00403 0.16079 1.17432 0.81378 0.74640 0.45752 0.89156 0.88526 0.83314 -0.01970 -0.13610 0.13082 1.17441 0.81384 0.75631 0.40509 0.89462 0.89586 0.78615 -0.07325 -0.15569 0.12492 1.17443 0.81381 0.75653 0.42809 0.87720 0.90933 0.78054 -0.01710 -0.18447 0.10316 1.17436 0.81394 0.74844 0.57724 0.88786 0.92463 0.81263 0.23434 0.24115 0.26243 1.17416 0.81423 0.71964 0.74335 0.93905 0.88234 0.92062 0.22302 0.17920 0.21959 1.17454 0.81372 0.73311 0.75030 0.89904 0.83419 0.77410 0.17625 0.15046 0.15351 1.17418 0.81429 0.72156 0.73095 0.92330 0.88914 0.92215 0.23325 0.18796 0.24019 1.17417 0.81425 0.72040 0.75636 0.88244 0.93916 0.91527 0.17747 0.24844 0.21134 1.17445 0.81402 0.77145 0.33064 0.85399 0.80021 0.90043 -0.09577 0.10004 -0.13453 1.17447 0.81401 0.75522 0.37512 0.84528 0.85579 0.84306 -0.00501 -0.01239 -0.04749 1.17431 0.81411 0.74326 0.56119 0.89406 0.84248 0.89971 0.06513 0.24641 0.18545 1.17431 0.81408 0.74885 0.53027 0.93316 0.82740 0.87714 0.14229 0.18832 0.09875 1.17420 0.81428 0.72321 0.74241 0.91017 0.88495 0.93311 0.21900 0.16811 0.23432 1.17422 0.81426 0.72353 0.74450 0.92458 0.91773 0.88042 0.23433 0.22177 0.18035 1.17439 0.81404 0.75634 0.55520 0.94246 0.78484 0.88346 0.14755 0.17288 0.11891 1.17439 0.81401 0.75531 0.57165 0.89332 0.79731 0.91927 0.07883 0.20660 0.17158 1.17433 0.81406 0.76234 0.35703 0.82243 0.85627 0.91412 -0.08419 0.13016 -0.12773 0.51668 0.23842 0.49605 0.20401 0.50924 0.24910 0.50593 0.22584 0.50891 0.24214 0.50671 0.24307 0.50812 0.26427 0.51124 0.24957 0.50634 0.24006 0.51261 0.25635 0.50867 0.24817 0.51431 0.25281 0.51296 0.20805 0.50519 0.23638 0.51145 0.26108 0.50502 0.23873 0.51015 0.23880 0.50697 0.25763 0.50702 0.26271 0.50716 0.20843 0.50691 0.20753 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 42 43 44 45 Br O O N N 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 H H H H H H H H H -0.040152 -0.234449 -0.230802 -0.491836 0.016874 0.171391 0.032528 0.223003 0.377741 0.358498 -0.677015 -0.815222 -0.459234 -0.836972 -0.839307 0.485067 0.401952 -0.426093 -0.334581 -0.803769 -0.815687 -0.350074 -0.382263 0.381180 0.244904 0.299934 0.241663 0.268237 0.248949 0.250220 0.227616 0.239190 0.253598 0.231043 0.243161 0.232877 0.278989 0.258428 0.227471 0.256251 0.251050 0.235402 0.230274 0.284410 0.285554 0.00000 -3.40773204e+00 2.00709883e+00 -1.74257194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6616 5.1015 -4.4292 10.9848 -185.3906 -147.6320 -148.9718 18.2551 -7.1941 3.2912 -24.7258 13.0328 11.6930 18.2551 -7.1941 3.2912 -311.6317 116.4443 -62.5753 -0.3956 125.5597 -91.4222 47.0293 42.7977 -27.9816 -7.2532 -13370.6484 -2742.4859 -1233.9077 867.0971 -77.4280 68.8280 260.5845 98.5123 202.6983 -2541.6393 -2172.2676 -680.3355 253.5415 -6.8886 68.6105 0 -1008.5734841 6.181E-9 2.971E-5 -18.3830541,9.6895713,8.6934829,13.5722368,-5.3486576,2.4468963 C01 [X(C19H21Br1N2O2)] -3.407732 2.0070988 -1.7425719 @ 0.000028415 -0.000034861 0.000059675 -0.000057813 0.000005705 0.000039230 0.000005956 0.000045533 -0.000074675 0.000037180 -0.000036625 0.000028020 0.000086520 -0.000070660 0.000035343 0.000035974 -0.000002877 -0.000033834 -0.000020327 0.000005454 -0.000019916 0.000003505 -0.000046811 0.000051553 0.000014405 0.000039585 -0.000004856 -0.000031594 0.000017556 0.000013130 0.000007574 -0.000004761 -0.000015166 -0.000017244 0.000053664 0.000025930 -0.000007114 0.000055986 -0.000095075 -0.000003727 -0.000053278 -0.000002521 0.000046396 -0.000019178 -0.000010389 -0.000072201 0.000050016 0.000004812 -0.000041170 -0.000067605 0.000016402 0.000046916 -0.000014392 -0.000007020 -0.000000471 0.000004310 -0.000005746 0.000064237 0.000039462 -0.000037127 -0.000018230 -0.000003024 0.000043936 -0.000063750 0.000023568 -0.000003319 -0.000031106 0.000038179 -0.000047499 0.000071304 -0.000038251 0.000027584 -0.000003110 0.000003321 0.000002321 -0.000007379 0.000008945 -0.000001643 0.000002515 -0.000012388 -0.000001310 -0.000005180 -0.000027240 -0.000010891 -0.000006400 -0.000017311 -0.000010999 0.000008764 0.000015070 0.000003928 -0.000010132 0.000018687 -0.000012332 0.000008348 0.000013993 0.000012680 -0.000012473 -0.000004576 0.000003871 -0.000007949 0.000006338 0.000018039 -0.000020074 0.000008794 -0.000002964 -0.000003616 0.000007525 -0.000009036 0.000005461 -0.000006585 0.000008744 -0.000007561 -0.000009500 0.000032234 -0.000003146 -0.000015982 -0.000006511 -0.000030297 -0.000003083 0.000012975 0.000004045 0.000013835 -0.000007836 0.000004385 0.000000211 -0.000009759 -0.000004245 0.000010377 -0.000001404 0.000002028 0.000004726 -0.000010737 0.000002381 -0.000001853 0.000002158 368.11949999999973 AuxInfo=1/0/N:20,21,15,14,12,18,19,22,23,11,17,10,9,6,16,24,8,13,7,1,4,5,2,3/E:(1,2)(6,7)(8,9)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45BrO1O1NNC3C3C3C3C3C3CC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s7;s8;s9s10;s6;s1s8;s9;s10;s4;s13;s16;s16;s17;s17;s18;s19;s5s22s23;s11;s4;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000293242 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.11949999999973 0 1 AuxInfo=1/0/N:20,21,15,14,12,18,19,22,23,11,17,10,9,6,16,24,8,13,7,1,4,5,2,3/E:(1,2)(6,7)(8,9)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45BrO1O1NNC3C3C3C3C3C3CC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s7;s8;s9s10;s6;s1s8;s9;s10;s4;s13;s16;s16;s17;s17;s18;s19;s5s22s23;s11;s4;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30520.inp" -scrdir="/scratch/" chk=000293242-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 000293242 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 79 16 16 14 14 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 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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 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| 0.000318 0.000068 0.096852 0.025631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.9132037822 283 655 283 86 86 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 45 45 45 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 0 0 0 0 368.11949999999973 AuxInfo=1/0/N:20,21,15,14,12,18,19,22,23,11,17,10,9,6,16,24,8,13,7,1,4,5,2,3/E:(1,2)(6,7)(8,9)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45BrO1O1NNC3C3C3C3C3C3CC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s7;s8;s9s10;s6;s1s8;s9;s10;s4;s13;s16;s16;s17;s17;s18;s19;s5s22s23;s11;s4;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.647198 0.000000 8.296906 2.285930 0.000000 5.873125 6.394591 6.409600 0.000000 8.467119 1.298021 1.297255 5.684863 0.000000 3.629241 7.973346 7.405087 2.486104 7.024159 0.000000 4.842578 7.522338 7.182036 1.439367 6.657973 1.425178 0.000000 2.921008 9.237528 8.454104 3.780639 8.212468 1.429049 2.455931 0.000000 5.424772 8.444797 8.071422 2.458064 7.581951 2.484940 1.425191 2.853974 0.000000 3.779665 10.003765 9.214992 4.281397 8.975506 2.482723 2.842285 1.428721 2.474012 0.000000 4.959814 9.631795 9.030185 3.743545 8.679514 2.837030 2.436637 2.446155 1.412501 1.413871 0.000000 3.725105 7.412518 6.905261 2.928429 6.515299 1.515154 2.555732 2.557255 3.871670 3.871596 4.351618 0.000000 2.011261 9.959293 9.013022 5.012215 8.896357 2.526374 3.821955 1.486855 4.340711 2.516031 3.804878 2.945164 0.000000 6.865198 8.396872 8.269484 2.884527 7.669260 3.875681 2.559829 4.371199 1.517260 3.860671 2.547733 5.113681 5.857866 0.000000 4.006737 11.388993 10.443573 5.798109 10.310675 3.879288 4.359183 2.567174 3.853835 1.517295 2.539394 5.123869 2.942449 5.083396 0.000000 6.105497 5.035182 5.036407 1.395351 4.289966 3.263200 2.528041 4.598729 3.553245 5.236533 4.791239 3.279832 5.666892 3.840514 6.723645 0.000000 2.917069 11.005540 10.153774 5.950703 9.995391 3.526373 4.813977 2.571825 5.310429 3.398549 4.703476 3.711708 1.360687 6.806470 3.492358 6.704432 0.000000 7.420070 4.174298 4.802358 2.436883 3.766653 4.565234 3.803875 5.949405 4.747079 6.599917 6.072131 4.351540 6.975995 4.729986 8.102776 1.431304 7.928877 0.000000 5.386229 4.807941 4.182208 2.470702 3.773016 3.379979 3.003783 4.521547 3.970698 5.209537 4.963473 3.344021 5.418338 4.461432 6.581109 1.429580 6.596920 2.463749 0.000000 3.208320 11.878900 10.886982 7.302803 10.845351 4.872452 6.227165 3.965825 6.777794 4.769451 6.131794 4.783463 2.542879 8.285340 4.593494 7.920623 1.519427 9.114375 7.672432 0.000000 4.361349 11.564607 10.972794 6.008566 10.652980 3.862093 4.920098 3.064778 5.288224 3.625291 4.709619 4.171686 2.498390 6.672252 3.762363 6.990136 1.522360 8.118108 7.182452 2.580692 0.000000 8.020594 2.775560 3.653854 3.721592 2.488099 5.611000 4.985621 6.965986 5.931003 7.675765 7.209136 5.224751 7.876794 5.894589 9.144301 2.461185 8.878969 1.399298 2.839020 9.951256 9.220590 0.000000 6.184765 3.654646 2.781343 3.741754 2.490013 4.695362 4.404035 5.792728 5.329313 6.518180 6.303286 4.417840 6.535567 5.681277 7.827188 2.455866 7.711292 2.829512 1.401303 8.648193 8.407450 2.464637 0.000000 7.469998 2.372063 2.372550 4.220511 1.464408 5.656078 5.219222 6.892055 6.167375 7.634258 7.301916 5.242935 7.677735 6.296112 9.017391 2.825558 8.775111 2.430321 2.436347 9.733396 9.342460 1.416934 1.415786 0.000000 5.772240 10.408622 9.805242 4.620937 9.469085 3.933485 3.429127 3.438091 2.166092 2.168598 1.096459 5.448043 4.681830 2.739656 2.727374 5.658356 5.494357 6.882644 5.834274 6.875735 5.414666 8.011738 7.131333 8.114842 0.000000 6.766193 6.729664 7.045583 1.022507 6.186625 3.227546 2.108658 4.450786 2.784028 4.820935 4.123540 3.659911 5.714187 2.832597 6.317264 2.062591 6.524543 2.575211 3.356275 7.921746 6.359673 3.965815 4.511006 4.745968 4.885212 0.000000 4.822932 6.936038 6.767360 2.563575 6.190914 2.172012 2.707084 3.425522 4.102000 4.613623 4.848373 1.102935 3.957252 5.120820 5.959339 2.880080 4.582736 3.677321 3.333507 5.664583 4.779487 4.619242 4.347481 4.892158 5.923213 3.100804 0.000000 3.460106 6.791968 6.045951 3.322989 5.803963 2.178651 3.096132 3.098693 4.396097 4.391393 4.886599 1.106788 3.324240 5.580804 5.582295 3.231079 4.242513 4.292561 2.862321 5.111535 4.987852 4.902688 3.710939 4.648456 5.964868 4.196451 1.777394 0.000000 3.503633 8.313296 7.764066 3.935745 7.429212 2.166541 3.420860 2.696954 4.608584 4.098589 4.844088 1.102128 2.558998 5.944787 5.132751 4.366046 2.977455 5.368591 4.406243 3.899549 3.465070 6.215902 5.403820 6.222172 5.919205 4.565691 1.798672 1.774893 0.000000 7.097443 7.493397 7.395787 2.739665 6.788724 4.190690 2.818177 4.881819 2.178305 4.546389 3.334401 5.258673 6.342075 1.105113 5.821133 3.320618 7.402928 4.093992 3.875025 8.838182 7.420619 5.118002 4.944227 5.475920 3.596351 2.777313 5.200907 5.542375 6.212902 0.000000 7.573213 8.626208 8.768746 3.008973 8.031033 4.292830 2.967966 4.900516 2.188828 4.484947 3.232203 5.400214 6.366000 1.108534 5.716874 4.092787 7.170832 4.745375 5.001235 8.680020 6.824995 6.007208 6.211465 6.638162 3.417600 2.575065 5.214746 6.002270 6.186555 1.779309 0.000000 7.303174 9.266545 9.040300 3.964868 8.514162 4.651623 3.466916 4.871625 2.170823 4.055995 2.646481 6.003552 6.328980 1.102550 5.023907 4.866346 7.261071 5.763506 5.340803 8.724015 7.112966 6.865665 6.515164 7.190081 2.378791 3.928144 6.116896 6.453152 6.774808 1.788790 1.778647 0.000000 3.355013 11.436482 10.290407 6.281517 10.292047 4.207223 4.864469 2.849377 4.525798 2.176517 3.308884 5.292413 2.831971 5.799448 1.105373 7.032825 3.468221 8.450236 6.670263 4.300327 4.135963 9.373571 7.806120 9.083597 3.556392 6.928034 6.248163 5.560820 5.250311 6.401067 6.536335 5.764446 0.000000 4.969800 11.886466 10.959012 6.260342 10.819397 4.653479 4.853765 3.478325 4.040508 2.172816 2.630706 6.011979 4.029630 5.015581 1.103102 7.215664 4.574834 8.572790 7.106578 5.647134 4.704881 9.629222 8.350374 9.525558 2.353552 6.702855 6.781737 6.463787 6.123860 5.793545 5.675277 4.717963 1.789997 0.000000 4.357558 12.082340 11.215650 6.309456 11.036336 4.275100 4.891794 2.933000 4.494038 2.181398 3.245001 5.379158 2.993387 5.742365 1.105889 7.325970 3.084984 8.663573 7.295190 4.115899 3.068038 9.762967 8.571409 9.716151 3.443325 6.746063 6.179616 5.965418 5.186948 6.570414 6.217185 5.727109 1.773143 1.786325 0.000000 8.111338 4.832067 5.773860 2.663023 4.649537 4.961996 4.101564 6.351415 4.952159 6.943113 6.325328 4.791345 7.428785 4.776359 8.460089 2.190151 8.269462 1.096747 3.457425 9.511244 8.260917 2.163916 3.926242 3.426199 7.089994 2.365524 3.961328 4.948122 5.736387 4.251576 4.535628 5.824058 8.926336 8.897841 8.937322 0.000000 4.454184 5.776863 4.839079 2.720184 4.653514 2.836200 2.683931 3.738068 3.535967 4.379196 4.280308 3.064668 4.602329 4.281398 5.662275 2.188003 5.863127 3.455878 1.093629 6.922736 6.569458 3.932401 2.165869 3.429140 5.156444 3.715619 3.404523 2.552644 4.058966 3.852658 4.989081 5.044811 5.664340 6.201697 6.427645 4.362974 0.000000 3.051656 11.376681 10.343071 7.333616 10.352923 4.984289 6.399407 4.313481 7.137315 5.333113 6.656641 4.586628 2.872489 8.647601 5.355519 7.778507 2.180996 8.908363 7.438936 1.105509 3.345059 9.624941 8.281410 9.332795 7.493498 8.011171 5.451994 4.738546 3.655747 9.087115 9.057538 9.179422 4.981860 6.438258 5.026761 9.366080 6.747885 0.000000 4.308980 12.694519 11.812185 7.971040 11.710525 5.611218 6.926434 4.744126 7.452996 5.474565 6.796585 5.484177 3.435205 8.931950 5.230280 8.673135 2.172582 9.809423 8.548320 1.103256 2.603978 10.699266 9.554766 10.576084 7.497032 8.494553 6.247988 5.931008 4.517311 9.557565 9.224855 9.365873 5.066477 6.234465 4.557336 10.114613 7.854031 1.791504 0.000000 3.125402 12.400204 11.244909 7.887445 11.303345 5.406305 6.716889 4.321626 7.121233 4.905946 6.316214 5.490342 2.901040 8.623512 4.437486 8.477922 2.178963 9.743715 8.100081 1.106098 3.311385 10.546480 9.048146 10.224494 6.952264 8.560170 6.457221 5.705929 4.723376 9.173426 9.120198 8.952987 3.932679 5.421046 4.010836 10.207095 7.249311 1.772121 1.790637 0.000000 4.641413 11.073307 10.604495 5.203065 10.198553 3.274796 4.109084 2.611254 4.371785 3.012029 3.872599 3.846613 2.634575 5.685937 3.431454 6.307194 2.197551 7.420502 6.642972 3.537446 1.101559 8.604844 7.943235 8.828497 4.580239 5.464444 4.341139 4.779884 3.388127 6.484030 5.774026 6.134016 4.049225 4.273049 2.868759 7.493676 6.083146 4.225973 3.691820 4.199612 0.000000 4.965045 11.648629 11.183182 6.311888 10.809044 4.337146 5.413320 3.834515 5.963710 4.582500 5.576910 4.306625 3.226008 7.304923 4.854760 7.246925 2.168052 8.247865 7.528525 2.842858 1.107520 9.329686 8.699067 9.525445 6.339316 6.595112 4.748256 5.156744 3.448541 8.015127 7.343375 7.847388 5.207539 5.795720 4.170385 8.321754 7.034061 3.387239 2.586088 3.783576 1.791417 0.000000 4.969444 12.619569 11.982268 6.936316 11.688515 4.801148 5.772307 3.825887 5.932848 4.061561 5.153466 5.244726 3.230155 7.266752 3.801923 7.973204 2.169599 9.127451 8.152002 2.841897 1.107880 10.255591 9.397181 10.370187 5.678663 7.248922 5.868594 6.033001 4.557282 8.096688 7.420404 7.570886 4.185566 4.625251 2.867816 9.249510 7.482135 3.811916 2.612106 3.328496 1.794132 1.777329 0.000000 9.068442 2.428396 3.975238 4.615263 2.686431 6.607915 5.952604 7.988000 6.868002 8.698334 8.187128 6.158280 8.892381 6.708549 10.181306 3.461992 9.845601 2.181112 3.931700 10.906767 10.124117 1.093086 3.444946 2.169660 8.964223 4.687437 5.451869 5.872014 7.104922 5.914678 6.704946 7.672329 10.441206 10.654606 10.774901 2.516392 5.025055 10.555208 11.616326 11.542470 9.496773 10.166631 11.168413 0.000000 6.038193 3.978829 2.436935 4.643828 2.689845 5.206303 5.083180 6.126008 5.936618 6.840400 6.745441 4.929407 6.719678 6.373482 8.023812 3.455445 7.934776 3.922405 2.178767 8.743987 8.796290 3.445198 1.093294 2.168645 7.542810 5.485318 5.048629 4.060717 5.827769 5.644531 7.021407 7.110779 7.855423 8.549857 8.816204 5.019147 2.514426 8.320848 9.711160 9.039899 8.426059 9.135885 9.754684 4.330653 0.000000 C19H21BrN2O2 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 0 0 0 0 368.11949999999973 AuxInfo=1/0/N:20,21,15,14,12,18,19,22,23,11,17,10,9,6,16,24,8,13,7,1,4,5,2,3/E:(1,2)(6,7)(8,9)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45BrO1O1NNC3C3C3C3C3C3CC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s7;s8;s9s10;s6;s1s8;s9;s10;s4;s13;s16;s16;s17;s17;s18;s19;s5s22s23;s11;s4;s12;s12;s12;s14;s14;s14;s15;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3070500 0.0983148 0.0839990 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= 17205 NPrTT= 86872 LenC2= 14498 LenP2D= 45173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 2.99D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1008.01257267185 -1008.21745723747 -0.204884565621 -1008.49165691199 -0.274199674513 -1008.01238599630 0.479270915686 -1008.48994331755 -0.477557321250 -1008.25411783159 0.235825485958 -1008.55605407920 -0.301936247612 -1008.56482607070 -0.008771991495 -1008.57327909605 -0.008453025347 -1008.57343589766 -0.000156801615 -1008.57344613332 -0.000010235657 -1008.57344750393 -0.000001370617 -1008.57344781451 -0.000000310573 -1008.57344783995 -0.000000025440 -1008.57344784744 -0.000000007493 -1008.57344784796 -0.000000000520 -1008.57344784798 -0.000000000018 -1008.57344784795 0.000000000028 -1008.57344785 18 9.946857428756e+02 -6.177301925633e+03 2.256129531127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=819193172. IVT= 262771 IEndB= 262771 NGot= 939524096 MDV= 131783935 LenX= 131783935 LenY= 131703405 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523359 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=818943814. 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.16D+03 2.59D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 4.98D+02 5.09D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.74D+00 1.69D-01. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.62D-03 3.93D-03. 89 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.10D-07 5.39D-05. 16 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.32D-11 1.24D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.54D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.836 31.735 262.082 -0.550 15.352 187.964 703.141 102.621 549.609 -14.252 89.432 383.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5688.100S 2018-04-24T02:47:47.000+02:00 -18.77611 -18.77601 -14.18834 -14.04837 -9.97893 -9.95852 -9.95740 -9.95644 -9.93679 -9.93612 -9.93595 -9.93280 -9.93157 -9.93056 -9.92921 -9.92714 -9.92230 -9.91543 -9.91191 -9.90903 -9.90260 -9.90081 -9.89646 -1.08340 -0.92751 -0.89274 -0.81059 -0.79825 -0.77267 -0.73412 -0.72784 -0.72250 -0.71195 -0.70063 -0.65745 -0.64748 -0.64453 -0.63756 -0.61407 -0.60252 -0.57931 -0.54635 -0.54084 -0.52873 -0.50542 -0.50262 -0.47007 -0.45911 -0.45041 -0.44620 -0.43426 -0.42160 -0.41627 -0.41374 -0.40810 -0.40001 -0.39935 -0.39748 -0.39260 -0.38203 -0.37805 -0.37448 -0.37299 -0.37175 -0.36904 -0.35797 -0.35631 -0.35026 -0.34262 -0.33592 -0.32675 -0.32474 -0.31907 -0.31454 -0.30556 -0.29122 -0.27637 -0.25426 -0.25191 -0.24269 -0.23659 -0.23427 -0.22653 -0.21612 -0.21422 -0.19774 -0.11582 -0.07676 -0.05710 -0.05183 -0.03662 -0.02778 -0.01938 0.02877 0.03248 0.03632 0.05148 0.07124 0.07346 0.08158 0.08365 0.09031 0.09363 0.10440 0.10715 0.11053 0.11606 0.12024 0.12601 0.13388 0.13579 0.14026 0.14499 0.14595 0.15007 0.15122 0.15551 0.15759 0.15897 0.16189 0.16891 0.17123 0.17721 0.18201 0.18417 0.18764 0.19414 0.20573 0.21203 0.21599 0.21684 0.22325 0.22990 0.23414 0.24560 0.24731 0.25285 0.26090 0.27191 0.27429 0.27995 0.28242 0.28422 0.29086 0.29131 0.30156 0.30871 0.31415 0.31907 0.32249 0.33229 0.33544 0.33628 0.33966 0.34005 0.34699 0.36140 0.36609 0.37094 0.37547 0.37910 0.38531 0.38889 0.39238 0.39673 0.40410 0.40911 0.41371 0.42024 0.43081 0.43114 0.43866 0.44159 0.45507 0.45629 0.46402 0.46981 0.47446 0.47737 0.48766 0.49294 0.49908 0.50546 0.51303 0.51633 0.52194 0.53669 0.54933 0.55375 0.55895 0.56698 0.58854 0.59203 0.60189 0.61053 0.61260 0.62248 0.63433 0.64450 0.65184 0.65916 0.69249 0.69700 0.70382 0.72174 0.73413 0.75039 0.75779 0.79597 0.81585 0.82374 0.82954 0.84216 0.86159 0.87667 0.88946 0.90421 0.91618 0.91704 0.93126 0.94010 0.95524 0.96976 0.97813 0.99427 1.00702 1.02495 1.02693 1.03319 1.04541 1.05697 1.07037 1.07771 1.09587 1.10054 1.10689 1.11677 1.13859 1.14693 1.15683 1.16888 1.17083 1.18476 1.21004 1.21949 1.23528 1.25225 1.26999 1.27501 1.29910 1.31420 1.33306 1.35500 1.39268 1.40117 1.47209 1.54130 1.58229 1.76416 7.81673 22.27352 22.32268 22.49548 22.53500 22.55732 22.57740 22.59943 22.60624 22.61106 22.62396 22.62898 22.64196 22.64231 22.69097 22.70204 22.72006 22.73307 22.75629 22.83067 31.36943 31.54342 41.47169 41.57776 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 42 43 44 45 Br O O N N 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 H H H H H H H H H -0.040130 -0.234438 -0.230811 -0.491748 0.016875 0.171423 0.032394 0.223067 0.377797 0.358530 -0.677198 -0.815157 -0.459367 -0.837005 -0.839280 0.484801 0.402229 -0.426125 -0.334347 -0.803781 -0.815865 -0.350128 -0.382125 0.381136 0.244934 0.299946 0.241657 0.268202 0.248922 0.250239 0.227604 0.239188 0.253587 0.231044 0.243154 0.232920 0.278998 0.258413 0.227467 0.256234 0.251064 0.235429 0.230296 0.284442 0.285514 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 Br O O N N C C C C C C C C C C C C C C C C C C C -0.040130 -0.234438 -0.230811 -0.191802 0.016875 0.171423 0.032394 0.223067 0.377797 0.358530 -0.432264 -0.056376 -0.459367 -0.119974 -0.111495 0.484801 0.402229 -0.193205 -0.055349 -0.061667 -0.099076 -0.065686 -0.096611 0.381136 0.00000 3.25728501e+00 2.63113458e+00 1.06909708e+00 3.85835891e+02 3.17351744e+01 2.62081796e+02 -5.49639232e-01 1.53523444e+01 1.87964430e+02 -34.1682 -6.1674 -0.5283 -0.0004 0.0001 0.0003 4.2688 20.0797 21.3227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.6178 19.9778 21.1734 26.9323 41.4180 45.2102 58.3573 82.0346 87.0678 103.8953 106.5238 116.2786 134.5195 144.3273 149.2883 152.1987 185.8444 201.2807 214.6238 252.9612 258.3256 273.7920 298.4571 314.8538 324.4618 347.8649 349.9436 369.9034 378.5930 410.8560 420.2387 446.4320 466.8746 495.9248 500.6997 514.6060 533.4921 558.4175 561.8272 581.4984 588.3742 627.1844 641.8709 664.3021 666.5616 729.2708 745.5953 773.9514 790.2389 822.4119 828.7432 848.3079 851.0558 877.5260 881.0755 944.1537 960.1277 977.3809 977.8861 991.0693 992.1080 1012.9501 1026.6091 1036.3979 1040.7903 1044.1809 1046.3441 1049.3763 1075.7829 1098.2759 1114.3066 1134.5566 1178.0692 1226.5754 1230.1022 1235.5409 1242.7555 1279.0477 1307.0737 1323.1416 1344.2448 1346.8140 1379.0929 1384.7830 1395.6148 1397.4849 1399.1128 1401.1628 1404.2224 1436.2691 1446.6487 1458.7093 1460.0603 1462.8517 1464.8221 1466.7127 1469.6167 1470.0059 1472.9627 1475.5484 1481.6278 1484.4673 1506.4191 1566.2984 1586.7609 1604.4001 1620.8975 1678.2061 2965.9335 2968.9104 2980.9636 2981.4403 2983.8908 3039.1629 3047.8150 3059.7562 3062.7149 3064.5710 3087.5128 3089.6328 3092.1231 3101.3253 3102.1006 3125.2424 3127.5819 3159.1450 3181.3032 3183.7890 3520.0033 1.1348 4.5104 2.6120 1.5707 4.7947 4.4889 4.7709 4.9919 4.7004 3.6321 1.6475 1.7465 3.3740 2.7951 1.4239 2.6123 5.0116 2.6101 1.1600 4.5447 4.0335 5.1600 3.1279 4.3235 3.3464 3.0755 3.2523 3.1049 3.8193 5.7549 2.9859 3.1609 1.4854 3.4559 4.3529 4.0730 3.1685 4.5563 4.1278 5.4506 4.8818 6.8257 4.9275 6.6273 4.9664 4.9565 4.4606 7.3082 6.5948 1.5559 3.0138 3.2518 1.8047 2.1351 1.5329 2.3800 1.2546 1.3240 1.3835 1.7227 1.9814 1.7358 1.9466 1.6877 1.6134 1.6911 1.5708 1.6912 1.6200 3.1253 1.4039 2.5233 1.4130 4.9091 3.0280 2.5429 2.9154 1.5287 1.9753 4.4415 6.2274 6.3422 4.2627 1.2180 1.3067 1.4734 1.2178 1.2426 2.3049 1.9277 3.8357 1.1093 1.0829 1.0510 1.0500 1.0945 1.0605 1.0972 1.1562 1.2604 1.4582 1.5998 2.8369 6.6997 5.7671 5.9066 6.5046 8.1934 1.0377 1.0413 1.0367 1.0371 1.0400 1.0972 1.0926 1.0968 1.0972 1.0921 1.0995 1.0999 1.0989 1.0978 1.0999 1.0915 1.0902 1.0890 1.0946 1.0959 1.0753 0.0008 0.0011 0.0007 0.0007 0.0048 0.0054 0.0096 0.0198 0.0210 0.0231 0.0110 0.0139 0.0360 0.0343 0.0187 0.0357 0.1020 0.0623 0.0315 0.1713 0.1586 0.2279 0.1642 0.2525 0.2076 0.2193 0.2347 0.2503 0.3225 0.5724 0.3107 0.3712 0.1908 0.5008 0.6430 0.6355 0.5313 0.8371 0.7677 1.0859 0.9957 1.5819 1.1961 1.7231 1.3001 1.5531 1.4610 2.5792 2.4264 0.6200 1.2196 1.3788 0.7701 0.9687 0.7011 1.2500 0.6814 0.7452 0.7795 0.9969 1.1491 1.0494 1.2088 1.0681 1.0297 1.0864 1.0132 1.0972 1.1046 2.2211 1.0270 1.9137 1.1554 4.3515 2.6995 2.2871 2.6529 1.4735 1.9883 4.5813 6.6300 6.7781 4.7766 1.3761 1.4996 1.6953 1.4046 1.4374 2.6778 2.3429 4.7295 1.3907 1.3601 1.3252 1.3275 1.3873 1.3494 1.3969 1.4780 1.6168 1.8860 2.0770 3.7931 9.6840 8.5552 8.9581 10.0689 13.5958 5.3783 5.4078 5.4275 5.4317 5.4555 5.9712 5.9796 6.0497 6.0641 6.0430 6.1754 6.1863 6.1906 6.2209 6.2361 6.2812 6.2830 6.4035 6.5271 6.5450 7.8501 0.8368 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