Gaussian 09 GINC-KIMIK2125 CBGUSER 000063828 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 514.0616999999997 0 1 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12645.inp" -scrdir="/scratch/" chk=000063828.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063828 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 79 79 16 16 16 14 14 14 12 12 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 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 0 0 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 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 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 R47 R48 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 28 28 30 22 24 12 16 46 29 47 7 9 10 11 12 11 15 13 31 32 18 19 17 14 16 20 15 21 22 23 33 34 35 27 36 28 37 25 38 24 39 26 29 40 26 29 41 42 30 43 30 44 45 1.9012 1.8905 1.226 1.3625 0.9724 1.361 0.9726 1.3766 1.4463 1.3956 1.3812 1.3894 1.2973 1.4079 1.5035 1.0988 1.0968 1.4025 1.4024 1.5077 1.4812 1.3894 1.3897 1.4035 1.3984 1.3993 1.3949 1.0948 1.0918 1.0922 1.3948 1.0811 1.3948 1.0859 1.3948 1.081 1.3939 1.0872 1.3963 1.3948 1.0874 1.394 1.395 1.0867 1.0881 1.3949 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 16 29 7 7 9 6 6 11 11 6 6 6 13 13 31 6 6 18 7 7 8 3 3 7 9 9 16 12 12 15 8 8 14 4 4 13 11 11 11 33 33 34 10 10 27 10 10 28 13 13 25 14 14 24 1 1 15 16 16 29 2 2 21 20 20 29 22 22 24 18 18 30 19 19 30 5 5 23 27 27 28 4 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 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 30 30 30 46 47 9 10 10 11 12 12 15 13 31 32 31 32 32 18 19 19 8 17 17 7 14 14 16 20 20 15 21 21 14 22 22 13 23 23 33 34 35 34 35 35 27 36 36 28 37 37 25 38 38 24 39 39 15 26 26 29 40 40 21 26 26 29 41 41 24 42 42 30 43 43 30 44 44 23 25 25 28 45 45 109.1021 108.9313 116.5303 118.1147 124.7294 119.074 116.163 124.7631 117.9724 110.5295 110.9457 112.8139 108.3391 111.0859 102.8109 120.5121 120.5582 118.9297 122.6884 118.3375 118.974 126.0083 120.661 113.3306 120.3705 118.8722 120.7573 118.6558 120.3842 120.9601 122.5897 118.7638 118.6464 121.114 119.2618 119.6241 109.6887 111.3816 110.4758 107.8402 107.8054 109.5453 120.5362 123.1285 116.1517 120.5341 122.6657 116.8001 119.6236 122.9079 117.3972 119.5746 120.4592 119.9662 121.569 117.8384 120.5926 119.9997 120.0572 119.9431 119.954 119.9619 120.0841 119.9929 119.6995 120.3042 120.1422 120.0804 119.7775 119.9997 120.0555 119.9353 120.0047 120.0403 119.9549 120.0212 119.9762 120.0025 119.9956 119.9961 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 46 46 47 47 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 12 12 6 6 11 11 15 15 11 11 6 6 31 31 32 32 6 6 19 19 6 6 18 18 7 7 7 8 8 8 3 3 7 7 9 9 20 20 9 9 16 16 12 12 21 21 12 12 15 15 8 8 14 14 4 4 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 39 1 1 15 15 16 16 40 40 2 2 21 21 20 20 41 41 18 18 43 43 19 19 44 44 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 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 27 27 27 27 28 28 28 28 16 16 29 29 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 25 25 25 25 24 24 24 24 26 26 26 26 29 29 29 29 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 13 23 23 25 11 12 11 12 13 31 32 13 31 32 18 19 18 19 8 17 8 17 3 14 3 14 7 17 14 22 16 20 16 20 16 20 27 36 27 36 28 37 28 37 33 34 35 33 34 35 15 21 15 21 4 23 4 23 25 38 25 38 8 22 8 22 24 39 24 39 1 26 1 26 29 40 29 40 30 43 30 43 30 44 30 44 29 41 29 41 2 26 2 26 24 42 24 42 5 25 5 25 22 42 22 42 5 23 5 23 28 45 28 45 27 45 27 45 179.5341 -0.3896 0.0468 179.9808 81.3657 -98.6297 -90.002 90.0027 100.7531 -19.4515 -134.1969 -88.5164 151.279 36.5335 170.5969 -9.4473 0.001 179.9568 -179.9757 -0.0474 0.0192 179.9475 -0.0582 -179.9931 179.9467 0.0118 -0.0387 -179.9665 0.028 -179.9854 -90.0012 89.9994 31.7532 -148.2462 143.9739 -36.0255 179.9475 -5.169 -0.009 174.8745 -179.9475 0.1625 0.009 -179.8811 173.5583 54.2482 -67.7374 -6.5107 -125.8208 112.1936 -179.9597 0.0479 -0.0209 179.9867 0.0727 179.9961 -179.9279 -0.0045 179.9989 3.1525 -0.0004 -176.8469 0.0024 -179.9842 179.9948 0.0082 179.9895 0.0076 -0.0027 -179.9847 -0.0125 -179.9924 179.9746 -0.0052 179.9313 -0.0544 0.0065 -179.9793 0.0013 178.8829 -175.2261 3.6555 -0.0013 -179.9053 179.895 -0.0089 0.0034 -179.3287 177.0216 -2.3105 -179.9895 -0.0058 -0.0075 179.9763 -179.9837 0.0183 -0.0031 179.9989 179.9305 -0.0035 -0.0838 179.9822 179.9924 -0.0096 0.0087 -179.9933 -179.9355 -0.0014 -0.6075 179.3266 0.0066 179.7247 -178.8764 0.8418 -0.0066 -179.7247 179.8975 0.1794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 22578 NPrTT= 115132 LenC2= 19550 LenP2D= 60174. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 336 RedAO= T EigKep= 3.80D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00409 0.00885 0.01151 0.01384 0.01444 0.01619 0.01704 0.01757 0.01795 0.01833 0.01898 0.01986 0.01999 0.02042 0.02098 0.02112 0.02116 0.02125 0.02135 0.02139 0.02152 0.02153 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02165 0.02168 0.02171 0.02189 0.02196 0.02201 0.02223 0.02278 0.02496 0.03192 0.04687 0.06245 0.06853 0.07151 0.07326 0.10849 0.13908 0.15246 0.15964 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16007 0.16040 0.16083 0.16118 0.16357 0.18223 0.18690 0.21617 0.22006 0.22025 0.22445 0.23173 0.23537 0.23554 0.23757 0.24312 0.24689 0.24795 0.24877 0.24990 0.24992 0.24996 0.24999 0.25000 0.25009 0.25034 0.25280 0.25611 0.26260 0.30996 0.31619 0.32364 0.33550 0.33783 0.34202 0.34267 0.34502 0.34611 0.34977 0.35040 0.35114 0.35156 0.35230 0.35256 0.35261 0.35343 0.35444 0.35938 0.37928 0.39734 0.39965 0.41315 0.42121 0.42264 0.42334 0.42496 0.43545 0.44888 0.45645 0.45941 0.46113 0.46201 0.46386 0.46474 0.46502 0.46543 0.46632 0.46887 0.47157 0.47446 0.49001 0.49398 0.51913 0.52290 0.52829 0.52884 0.53699 0.65857 0.93838 RFO step: Lambda=-2.05120047D-07. 1 2 3 0.00200831 0.00000149 0.00000000 0.00000104 0.00000007 0.00000007 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 R47 R48 R49 R50 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 A79 A80 A81 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.68135 3.70158 2.37567 2.66686 1.86782 2.65326 1.86930 2.66775 2.81376 2.68436 2.67046 2.72655 2.50336 2.64265 2.87924 2.08640 2.08542 2.69077 2.69243 2.84643 2.79690 2.68076 2.67436 2.70887 2.67784 2.70168 2.66728 2.07721 2.08696 2.08752 2.66520 2.06509 2.66226 2.06697 2.66113 2.06999 2.64393 2.06635 2.65372 2.67425 2.07724 2.68085 2.66848 2.06502 2.06479 2.66938 2.07138 2.67138 2.07095 2.06839 1.94274 1.94374 2.02206 2.05752 2.18933 2.07374 2.06320 2.14586 2.07621 2.04474 1.85555 1.86526 1.89690 1.92261 1.87078 2.11231 2.10280 2.06692 2.14065 2.05583 2.08662 2.11981 2.18287 1.98050 2.09847 2.13929 2.04507 2.08783 2.06799 2.12732 2.13461 2.10294 2.04560 2.03542 2.11885 2.12891 1.88245 1.94083 1.95167 1.91615 1.90268 1.86991 2.10126 2.10996 2.07196 2.10262 2.09912 2.08140 2.13552 2.07841 2.06924 2.06959 2.07027 2.14332 2.09165 2.06994 2.12159 2.07673 2.10214 2.10424 2.09136 2.06911 2.12271 2.07556 2.12682 2.08078 2.07953 2.09929 2.10435 2.11344 2.07494 2.09478 2.11255 2.07545 2.09518 2.13894 2.03972 2.10450 2.06953 2.10674 2.10689 -3.11866 0.01979 0.05288 -3.09664 1.55907 -1.55330 -1.75326 1.41756 1.41891 -0.70494 -2.69877 -1.53729 2.62204 0.62822 -3.05390 0.14029 -0.10110 3.09308 -3.07460 0.08104 0.03630 -3.09124 -0.06497 3.08132 3.10713 -0.02976 -0.00883 3.11847 -0.02181 3.12917 -1.55022 1.62112 0.55199 -2.55985 2.59677 -0.51507 -3.07961 0.06677 0.01044 -3.12636 3.08437 -0.06788 -0.00598 3.12496 3.07777 0.97591 -1.11363 -0.05022 -2.15208 2.04156 -3.13656 0.01509 0.00014 -3.13140 0.02277 -3.11567 3.13617 -0.00226 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0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00006 0.00001 0.00002 0.00001 0.00005 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00017 -0.00012 0.00016 -0.00013 -0.00003 0.00004 -0.00016 -0.00016 0.00005 0.00009 0.00015 0.00003 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00008 0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00013 -0.00007 0.00005 -0.00017 0.00009 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00007 0.00007 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00118 0.00131 -0.00026 -0.00023 -0.00069 -0.00081 -0.00034 -0.00046 -0.00068 -0.00056 -0.00054 -0.00109 -0.00098 -0.00096 -0.00002 -0.00040 0.00038 0.00000 0.00007 0.00041 0.00019 0.00053 -0.00015 -0.00019 -0.00028 -0.00032 0.00012 -0.00022 -0.00028 -0.00030 0.00017 -0.00001 -0.00008 -0.00027 0.00009 -0.00010 -0.00023 -0.00029 0.00014 0.00008 0.00030 0.00007 -0.00006 -0.00029 -0.00144 -0.00156 -0.00171 -0.00111 -0.00123 -0.00138 0.00012 0.00014 0.00016 0.00017 0.00010 -0.00003 0.00027 0.00014 0.00007 0.00014 -0.00011 -0.00004 0.00013 0.00015 0.00012 0.00013 -0.00010 -0.00008 -0.00008 -0.00007 -0.00003 -0.00007 -0.00005 -0.00009 -0.00018 -0.00008 -0.00005 0.00005 -0.00023 0.00009 -0.00017 0.00015 0.00007 -0.00012 0.00030 0.00011 -0.00002 0.00002 -0.00009 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00004 -0.00005 -0.00009 -0.00015 -0.00019 0.00003 -0.00001 0.00006 0.00001 0.00009 0.00012 0.00005 0.00009 0.00024 0.00012 -0.00009 -0.00021 -0.00016 -0.00004 0.00004 0.00016 0.00000 -0.00005 -0.00011 0.00018 -0.00003 0.00008 -0.00004 -0.00025 0.00009 -0.00028 -0.00008 0.00004 -0.00014 -0.00018 -0.00015 -0.00004 -0.00006 -0.00001 -0.00004 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-0.00087 -0.00059 -0.00009 0.00020 -0.00059 -0.00053 -0.00059 -0.00148 -0.00142 -0.00148 0.00006 -0.00024 0.00092 0.00063 0.00066 0.00104 0.00036 0.00073 -0.00067 -0.00101 -0.00038 -0.00072 0.00032 -0.00007 -0.00057 -0.00061 -0.00045 -0.00067 -0.00057 -0.00080 -0.00038 -0.00060 -0.00002 0.00005 0.00028 0.00035 0.00007 -0.00010 -0.00022 -0.00039 -0.00309 -0.00353 -0.00369 -0.00272 -0.00316 -0.00333 0.00010 0.00023 0.00046 0.00059 0.00036 -0.00014 0.00057 0.00007 0.00003 0.00016 -0.00019 -0.00006 0.00015 0.00019 0.00002 0.00006 -0.00020 -0.00019 -0.00007 -0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00036 -0.00004 0.00016 0.00048 -0.00015 -0.00006 -0.00022 -0.00013 0.00005 -0.00008 0.00022 0.00009 0.00008 0.00022 -0.00005 0.00009 0.00007 0.00003 0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00013 -0.00028 -0.00045 -0.00060 -0.00002 -0.00006 0.00001 -0.00002 0.00002 0.00016 -0.00012 0.00002 -0.00003 -0.00007 -0.00012 -0.00017 0.00008 0.00012 0.00021 0.00025 3.68135 3.70153 2.37556 2.66703 1.86779 2.65333 1.86927 2.66751 2.81385 2.68408 2.67039 2.72659 2.50322 2.64247 2.87909 2.08635 2.08536 2.69076 2.69238 2.84638 2.79679 2.68060 2.67434 2.70880 2.67790 2.70168 2.66725 2.07720 2.08685 2.08759 2.66516 2.06508 2.66223 2.06696 2.66108 2.06995 2.64381 2.06632 2.65365 2.67420 2.07717 2.68085 2.66842 2.06501 2.06476 2.66936 2.07135 2.67133 2.07092 2.06838 1.94262 1.94361 2.02194 2.05779 2.18932 2.07392 2.06303 2.14583 2.07634 2.04430 1.85560 1.86534 1.89705 1.92280 1.87078 2.11233 2.10279 2.06692 2.14056 2.05583 2.08670 2.11977 2.18288 1.98053 2.09852 2.13916 2.04515 2.08777 2.06807 2.12730 2.13460 2.10297 2.04558 2.03545 2.11876 2.12897 1.88256 1.94113 1.95139 1.91630 1.90227 1.87003 2.10127 2.11002 2.07189 2.10263 2.09910 2.08141 2.13540 2.07850 2.06927 2.06959 2.07018 2.14341 2.09162 2.06991 2.12165 2.07662 2.10221 2.10428 2.09138 2.06904 2.12277 2.07559 2.12688 2.08070 2.07946 2.09935 2.10437 2.11340 2.07500 2.09476 2.11252 2.07550 2.09516 2.13884 2.03975 2.10457 2.06958 2.10672 2.10685 -3.11568 0.02327 0.05240 -3.09698 1.55820 -1.55388 -1.75335 1.41776 1.41831 -0.70548 -2.69936 -1.53877 2.62062 0.62674 -3.05384 0.14005 -0.10018 3.09371 -3.07394 0.08208 0.03666 -3.09050 -0.06564 3.08030 3.10676 -0.03048 -0.00851 3.11841 -0.02237 3.12857 -1.55067 1.62045 0.55141 -2.56065 2.59639 -0.51567 -3.07963 0.06682 0.01072 -3.12601 3.08443 -0.06798 -0.00621 3.12456 3.07468 0.97239 -1.11732 -0.05295 -2.15524 2.03823 -3.13646 0.01532 0.00060 -3.13081 0.02313 -3.11581 3.13675 -0.00219 3.12078 -0.02610 0.00786 -3.13902 0.02585 -3.12480 -3.12628 0.00625 3.12481 -0.01888 -0.00636 3.13314 -0.01102 3.13005 3.13945 -0.00266 3.13620 0.00766 -0.00818 -3.13671 -0.00682 -3.14084 3.13001 -0.00400 -0.00235 3.13614 -3.13323 0.00526 -0.00294 3.13276 -3.13927 -0.00357 -3.14029 0.00279 0.00349 -3.13661 3.14040 0.00146 -0.00068 -3.13961 -3.13638 0.01328 -0.00786 -3.14138 -3.13947 -0.00054 0.00065 3.13958 3.14133 -0.00789 0.00547 3.13944 -0.00181 -3.13497 3.13212 -0.00105 0.00639 3.13955 -3.13206 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000022 0.007957 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250480e-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 R47 R48 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 28 28 30 22 24 12 16 46 29 47 7 9 10 11 12 11 15 13 31 32 18 19 17 14 16 20 15 21 22 23 33 34 35 27 36 28 37 25 38 24 39 26 29 40 26 29 41 42 30 43 30 44 45 1.9481 1.9588 1.2572 1.4112 0.9884 1.404 0.9892 1.4117 1.489 1.4205 1.4131 1.4428 1.3247 1.3984 1.5236 1.1041 1.1036 1.4239 1.4248 1.5063 1.4801 1.4186 1.4152 1.4335 1.4171 1.4297 1.4115 1.0992 1.1044 1.1047 1.4104 1.0928 1.4088 1.0938 1.4082 1.0954 1.3991 1.0935 1.4043 1.4151 1.0992 1.4186 1.4121 1.0928 1.0926 1.4126 1.0961 1.4136 1.0959 1.0945 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A79 A80 A81 16 29 7 7 9 6 6 11 11 6 6 6 13 13 31 6 6 18 7 7 8 3 3 7 9 9 16 12 12 15 8 8 14 4 4 13 11 11 11 33 33 34 10 10 27 10 10 28 13 13 25 14 14 24 1 1 15 16 16 29 2 2 21 20 20 29 22 22 24 18 18 30 19 19 30 5 5 23 27 27 28 4 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 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 30 30 30 46 47 9 10 10 11 12 12 15 13 31 32 31 32 32 18 19 19 8 17 17 7 14 14 16 20 20 15 21 21 14 22 22 13 23 23 33 34 35 34 35 35 27 36 36 28 37 37 25 38 38 24 39 39 15 26 26 29 40 40 21 26 26 29 41 41 24 42 42 30 43 43 30 44 44 23 25 25 28 45 45 111.3111 111.3684 115.8556 117.8873 125.4396 118.8163 118.2124 122.9488 118.9583 117.1552 106.3153 106.8716 108.6842 110.1572 107.1877 121.0263 120.4816 118.4255 122.6504 117.7903 119.5544 121.456 125.0693 113.4742 120.2334 122.5722 117.1737 119.6238 118.487 121.8865 122.3041 120.4897 117.2041 116.6209 121.4011 121.9777 107.8564 111.2015 111.8224 109.7872 109.0157 107.1381 120.3936 120.8915 118.7143 120.4713 120.2705 119.2554 122.3561 119.0843 118.5589 118.579 118.6179 122.803 119.8426 118.599 121.5584 118.9879 120.4438 120.5642 119.8262 118.5513 121.6224 118.9209 121.8581 119.2202 119.1486 120.2807 120.5706 121.0913 118.885 120.0222 121.0403 118.9144 120.0451 122.5523 116.8673 120.5789 118.5751 120.7073 120.7159 -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 = -0.0001|-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 = -0.0001|-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 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 46 46 47 47 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 12 12 6 6 11 11 15 15 11 11 6 6 31 31 32 32 6 6 19 19 6 6 18 18 7 7 7 8 8 8 3 3 7 7 9 9 20 20 9 9 16 16 12 12 21 21 12 12 15 15 8 8 14 14 4 4 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 39 1 1 15 15 16 16 40 40 2 2 21 21 20 20 41 41 18 18 43 43 19 19 44 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 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 27 27 27 27 28 28 28 16 16 29 29 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 25 25 25 25 24 24 24 24 26 26 26 26 29 29 29 29 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 13 23 23 25 11 12 11 12 13 31 32 13 31 32 18 19 18 19 8 17 8 17 3 14 3 14 7 17 14 22 16 20 16 20 16 20 27 36 27 36 28 37 28 37 33 34 35 33 34 35 15 21 15 21 4 23 4 23 25 38 25 38 8 22 8 22 24 39 24 39 1 26 1 26 29 40 29 40 30 43 30 43 30 44 30 44 29 41 29 41 2 26 2 26 24 42 24 42 5 25 5 25 22 42 22 42 5 23 5 23 28 45 28 45 27 45 27 -178.686 1.134 3.0299 -177.4246 89.3283 -88.9973 -100.4544 81.22 81.2973 -40.3903 -154.6281 -88.0805 150.2319 35.9941 -174.9755 8.0377 -5.7926 177.2206 -176.1616 4.6435 2.0801 -177.1148 -3.7227 176.5464 178.0255 -1.7054 -0.5059 178.6754 -1.2495 179.2883 -88.8212 92.8836 31.6266 -146.6687 148.7837 -29.5115 -176.4489 3.8256 0.5984 -179.1271 176.7212 -3.8892 -0.3427 179.0469 176.3431 55.9157 -63.8064 -2.8776 -123.3051 116.9728 -179.7116 0.8643 0.008 -179.4161 1.3044 -178.5145 179.6896 -0.1294 178.8059 -1.5046 0.4615 -179.849 1.4723 -179.0488 -179.1239 0.355 179.0499 -1.0712 -0.3605 179.5185 -0.633 179.3368 179.8781 -0.1521 179.7116 0.4414 -0.478 -179.7482 -0.3822 -179.9534 179.3492 -0.222 -0.1373 179.692 -179.5331 0.2962 -0.1729 179.481 -179.864 -0.2101 -179.9294 0.1581 0.197 -179.7155 179.9328 0.0829 -0.0373 -179.8872 -179.6939 0.7771 -0.4246 -179.9536 -179.8771 -0.0276 0.0365 179.8859 179.9836 -0.4614 0.3204 179.8754 -0.1021 -179.6169 179.4643 -0.0505 0.3615 179.8762 -179.4659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 514.0616999999997 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662134 0.000000 6.482893 5.464487 0.000000 6.989541 6.848762 3.122721 0.000000 11.514305 9.769243 5.659112 4.765966 0.000000 6.647404 7.692937 2.728034 3.438947 6.298297 0.000000 5.337116 6.535084 2.331584 3.322729 6.952572 1.376608 0.000000 3.096202 6.106260 4.100434 4.678341 9.008162 3.582401 2.350750 0.000000 7.336581 8.448758 3.503182 2.856680 5.643483 1.446266 2.401109 4.329188 0.000000 7.385535 8.360826 3.354267 4.727232 6.828295 1.395557 2.377658 4.379356 2.517732 0.000000 4.387879 6.837640 3.594170 4.121979 8.174426 2.377081 1.381164 1.297312 3.149435 3.208050 0.000000 5.368686 5.347727 1.226027 3.137896 6.570183 2.347758 1.389351 2.874416 3.264653 3.174281 2.454829 0.000000 8.271879 8.448568 3.356173 2.396575 4.140037 2.424354 3.293434 5.390854 1.503543 3.298420 4.336517 3.610752 0.000000 4.188139 4.161177 2.355679 3.882742 7.683658 3.661826 2.398799 2.465951 4.520878 4.463010 2.772655 1.481194 4.939920 0.000000 2.890998 4.698903 3.598940 4.560034 8.789081 4.080950 2.704843 1.407946 4.897145 4.895754 2.319223 2.481465 5.642953 1.403526 0.000000 8.079529 7.695125 3.183059 1.362537 3.658580 3.260841 3.647818 5.494681 2.510694 4.328599 4.687410 3.548165 1.389431 4.647431 5.470805 0.000000 5.197246 8.326705 4.812120 4.925967 8.766682 2.768546 2.481476 2.418934 3.222998 3.352707 1.507719 3.799931 4.674213 4.279912 3.713750 5.318705 0.000000 8.689685 9.689018 4.478411 5.474289 6.787282 2.429421 3.664199 5.647676 2.931641 1.402503 4.410196 4.476696 3.524599 5.827346 6.261393 4.795789 4.200583 0.000000 7.077668 7.924924 3.500906 5.602495 7.758691 2.429907 2.764488 4.343966 3.787035 1.402419 3.435117 3.270368 4.512440 4.295543 4.704169 5.354089 3.796866 2.415928 0.000000 9.540920 9.470800 4.178187 3.665636 3.658224 3.241504 4.358889 6.586856 2.491956 3.613255 5.453833 4.653550 1.389724 6.072220 6.855257 2.415950 5.642100 3.343968 4.842195 0.000000 4.694125 2.854552 2.817814 4.495284 7.858364 4.839975 3.696146 3.740597 5.647968 5.562537 4.170260 2.498965 5.788748 1.398414 2.438204 5.259150 5.677824 6.896968 5.283525 6.848665 0.000000 1.901164 4.163314 4.763180 5.625444 9.907143 5.479848 4.104009 2.415856 6.255804 6.259526 3.586519 3.760843 6.963638 2.410585 1.399287 6.659751 4.834359 7.633341 5.947478 8.202562 2.793898 0.000000 9.218219 8.086990 3.899993 2.379104 2.386898 4.483684 4.901289 6.769331 3.789372 5.372661 6.019459 4.563336 2.406691 5.599129 6.581030 1.394863 6.701290 5.693975 6.338081 2.789690 5.937645 7.691868 0.000000 4.151821 1.890461 4.209605 5.573585 9.096568 6.060966 4.810547 4.215927 6.853633 6.788348 4.978938 3.773739 7.079851 2.413056 2.808449 6.487466 6.455295 8.156712 6.411104 8.194986 1.393947 2.418211 7.152520 0.000000 10.522695 9.791995 4.747246 4.152251 2.386490 4.469650 5.451274 7.682419 3.776967 4.815005 6.633751 5.467264 2.406879 6.828229 7.770190 2.789790 6.960727 4.539101 5.912024 1.394794 7.382607 9.060681 2.416070 8.731044 0.000000 2.836096 2.854701 5.007905 6.064018 10.045422 6.327174 4.972942 3.701984 7.112395 7.084984 4.746789 4.264070 7.589679 2.782930 2.428262 7.100580 6.103276 8.477996 6.695234 8.793744 2.415451 1.396318 7.942886 1.393995 9.486990 0.000000 9.578923 10.510717 5.453489 6.808764 7.673705 3.705236 4.802560 6.642687 4.326471 2.429098 5.474831 5.521129 4.826739 6.807830 7.238875 6.080564 5.206298 1.394849 2.789722 4.427391 7.807812 8.561770 6.859278 9.041941 5.447717 9.376650 0.000000 8.144832 8.910796 4.684067 6.912245 8.544917 3.705522 4.156968 5.576635 4.946234 2.429001 4.724799 4.597513 5.588961 5.553381 5.943504 6.529908 4.886368 2.789637 1.394849 5.645023 6.427220 7.099877 7.402660 7.505117 6.635207 7.801992 2.415928 0.000000 10.377804 9.150560 4.627309 3.654028 1.360964 4.977515 5.676907 7.761272 4.282533 5.575784 6.873931 5.429041 2.779073 6.622902 7.650650 2.415936 7.415424 5.587805 6.581364 2.415927 6.976906 8.833794 1.394824 8.260134 1.394978 9.103901 6.588049 7.449358 0.000000 9.336502 10.160591 5.539203 7.434077 8.506476 4.200430 4.999203 6.612655 5.162784 2.804873 5.604581 5.570570 5.718808 6.692371 7.103649 6.840600 5.497471 2.415978 2.416006 5.472137 7.604766 8.329136 7.631453 8.755237 6.433443 9.078499 1.394886 1.394850 7.452339 0.000000 6.758671 8.246424 3.845108 2.489022 6.087188 2.106025 2.491676 3.911009 1.098832 3.372189 2.887167 3.375093 2.123142 4.366094 4.539948 2.628695 2.960863 3.931684 4.504494 3.328607 5.525623 5.811337 3.995316 6.603325 4.486877 6.724814 5.317042 5.753523 4.751124 6.090499 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3.414972 6.065261 3.079600 4.959027 1.095392 7.195038 8.648272 3.908424 8.549963 2.158192 9.214839 4.082897 5.625715 3.415942 5.280349 3.746321 2.543050 7.145262 5.941666 5.592037 2.272803 5.662646 0.000000 5.877440 3.066657 2.550831 4.445514 6.612812 5.053900 4.089743 4.643672 5.698495 5.610513 4.857425 2.668668 5.366270 2.165183 3.466785 4.767048 6.335888 6.758078 5.469823 6.138416 1.093463 3.929463 5.059112 2.193352 6.381648 3.465042 7.617161 6.506354 5.875886 7.524091 5.873497 6.730364 6.908549 6.697866 6.771283 7.176754 4.826771 6.836741 0.000000 8.559419 7.049913 4.410833 2.715916 2.739859 5.501759 5.420391 6.695261 4.735881 6.536654 6.329936 4.827438 3.467506 5.337672 6.239842 2.184678 7.271385 7.032457 7.444709 3.912298 5.376276 7.039589 1.099226 6.288722 3.453204 7.072716 8.273680 8.621083 2.189285 9.009983 4.753535 5.545392 8.047113 7.840735 6.899341 6.658640 7.404786 5.007646 5.011996 0.000000 11.352216 10.008493 5.335722 5.321055 2.597318 5.575223 6.426803 8.637425 4.767876 5.811669 7.686472 6.240652 3.468479 7.494156 8.559406 3.910302 8.171842 5.383026 6.930611 2.191260 7.823729 9.773043 3.438389 9.126054 1.092760 10.035158 6.196083 7.567271 2.166728 7.258590 5.536214 4.834674 9.225696 8.200605 7.707699 4.717029 7.494756 2.508883 7.205121 4.346204 0.000000 2.987823 3.013213 6.191374 6.602678 10.251174 7.524180 6.126632 4.624359 8.218683 8.310834 5.785899 5.393498 8.414906 3.913674 3.461527 7.672984 7.072167 9.704343 7.936203 9.594316 3.446588 2.171008 8.237984 2.187041 10.073652 1.092641 10.610752 9.032563 9.441853 10.327354 7.850339 9.247472 6.963106 7.739542 7.715994 10.191487 6.933285 10.291689 4.369378 7.913288 11.054708 0.000000 10.997368 11.518829 6.130781 7.652588 8.481170 4.637082 5.856476 7.935744 5.060540 3.444436 6.700058 6.497419 5.590555 7.879212 8.470072 6.939883 6.436590 2.164294 3.911974 5.149984 8.784720 9.858123 7.756437 10.098065 6.176480 10.599073 1.096126 3.428236 7.412246 2.178591 6.022697 4.471328 7.395009 5.623258 6.395298 2.464884 5.005608 4.212518 8.552232 8.808018 6.224061 11.665884 0.000000 8.485575 9.087783 5.185017 7.765350 9.937468 4.630490 4.841441 6.067871 6.001128 3.444714 5.342324 5.155819 6.772825 5.956174 6.353512 7.640014 5.537345 3.913051 2.163030 7.048468 6.717724 7.435821 8.616421 7.723193 8.082473 8.061031 3.428004 1.095897 8.803104 2.179600 6.675144 6.114212 6.183283 4.695736 6.227741 5.005499 2.473228 6.671710 6.715861 9.384463 8.512540 8.982780 4.342224 0.000000 10.623424 11.090272 6.384318 8.663767 9.971342 5.374050 6.162116 7.869412 6.360399 3.954840 6.853467 6.637868 7.024693 7.772869 8.296708 8.191023 6.738432 3.450580 3.449576 6.860242 8.574508 9.537388 9.067255 9.751637 7.861159 10.204989 2.184597 2.185644 8.905687 1.094546 7.235660 6.079130 7.534192 5.779368 7.098762 4.336046 4.341801 6.142630 8.398694 10.009958 8.014133 11.196401 2.519951 2.521413 0.000000 6.415147 6.320884 3.843595 0.988409 4.920516 4.390658 3.924059 4.626148 3.804887 5.697531 4.438541 3.605146 3.252786 3.830328 4.323171 1.995604 5.394786 6.526391 6.498237 4.410541 4.270955 5.116609 2.521988 5.059790 4.698493 5.451475 7.872580 7.847148 3.926251 8.472036 3.380191 4.789927 6.004176 6.162394 5.084732 6.312901 6.248627 5.374969 4.398859 2.349529 5.773463 6.310760 8.588309 8.546498 9.546599 0.000000 10.821410 8.494593 5.785659 4.929596 0.989192 7.033326 7.236150 8.844941 6.232532 7.764208 8.345869 6.570940 4.730762 7.261027 8.353111 3.939216 9.229406 7.924582 8.704120 4.414968 7.113129 9.184867 2.541083 8.082872 3.244448 9.076195 8.971510 9.658331 1.990462 9.797765 6.539214 6.807522 10.112004 9.630328 8.826150 7.442273 8.852452 5.365570 6.460759 2.385163 3.569919 9.904473 9.292607 10.450697 10.674985 4.720312 0.000000 0.1289161 0.0706981 0.0575582 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= 323 325 325 325 325 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22578 NPrTT= 115132 LenC2= 19512 LenP2D= 59902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 336 RedAO= T EigKep= 4.44D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 324 324 325 326 326 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1263.00825607845 -1262.80344377802 0.204812300430 -1263.37843007350 -0.574986295486 -1263.50988563698 -0.131455563480 -1263.56671756251 -0.056831925524 -1263.57401427223 -0.007296709724 -1263.57519677830 -0.001182506069 -1263.57532927723 -0.000132498931 -1263.57536189057 -0.000032613339 -1263.57536324333 -0.000001352761 -1263.57536354796 -0.000000304626 -1263.57536357751 -0.000000029558 -1263.57536358285 -0.000000005341 -1263.57536358300 -0.000000000147 -1263.57536358319 -0.000000000186 -1263.57536358304 0.000000000142 -1263.57536358 16 1.241844376069e+03 -8.541478648298e+03 3.232854645713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212280. IVT= 362036 IEndB= 362036 NGot= 4160749568 MDV= 2557673497 LenX= 2557673497 LenY= 2557560160 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.24905206e-01 5.46162389e-01 8.95502695e-01 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 35 35 8 8 8 7 7 7 6 6 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 1 1 1 1 1 0.009208103 -0.008702450 0.011796636 0.010658990 0.015279039 -0.015469209 -0.039488982 0.015444963 -0.026979983 0.025018965 -0.013435631 0.016016623 -0.025400065 0.011168019 -0.013401539 -0.006066448 -0.013956122 0.010602510 -0.012775366 -0.001403035 -0.001493884 0.025201819 0.006620573 -0.001668671 -0.005428319 0.015632126 0.013361982 -0.000054956 0.005914667 0.001571039 -0.001450349 -0.018729542 0.017906829 0.050241719 0.009969448 0.000333322 0.004567191 -0.025027038 0.018056414 -0.006951103 -0.001393738 -0.000113461 -0.002947149 -0.017284831 0.019505727 -0.020783340 0.010313366 -0.013766435 0.004262749 0.000043895 -0.002265415 -0.012304883 -0.006468857 0.006243056 0.012807785 -0.004139911 -0.009126753 -0.010916133 0.016231089 -0.003779917 -0.003227056 0.008619001 -0.010175261 0.011587402 0.007949701 -0.006836130 0.002709310 0.003806258 0.001148167 -0.013958328 -0.006486434 0.004974236 -0.018244633 -0.004874827 -0.006510126 0.015548011 -0.001889701 0.005120700 -0.001858360 -0.002307747 0.000188644 0.002476069 -0.001411075 -0.001689402 0.009728634 -0.012814091 0.005997592 -0.007490972 -0.013451561 -0.010997711 0.009204215 -0.000005938 -0.001945067 -0.004763157 -0.007838132 -0.003415078 0.005016007 0.001731007 -0.000223355 -0.007083023 -0.003938648 -0.002805888 -0.007077071 0.001702875 0.004939651 -0.001455095 0.007067107 0.004991702 0.004480906 0.005186794 0.002097108 0.000441338 -0.007754981 0.001063406 -0.005992789 -0.000075770 -0.001580268 0.004170732 0.008519401 -0.000729629 -0.004582639 0.002506386 -0.002868207 0.003775547 -0.000139500 0.000843911 -0.006050136 -0.001186959 0.001383631 0.004407859 -0.002016050 -0.003740780 -0.002370806 -0.004694417 -0.003926466 0.009262147 0.011985742 0.000083105 0.003945659 0.015735530 -0.002717356 0.050241719 0.011036493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.60744614333 -1263.60746608904 -0.000019945711 -1263.60746504014 0.000001048904 -1263.60746630912 -0.000001268982 -1263.60746634255 -0.000000033430 -1263.60746635211 -0.000000009556 -1263.60746635286 -0.000000000749 -1263.60746635292 -0.000000000067 -1263.60746635293 -0.000000000004 -1263.60746635 9 1.239871541681e+03 -8.475141795002e+03 3.200973399813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212280. IVT= 362036 IEndB= 362036 NGot= 4160749568 MDV= 2557673497 LenX= 2557673497 LenY= 2557560160 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= 56616 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.21463 0.79159 1.17659 1.31649 1.15982 0.37047 0.49306 0.36686 0.02655 0.02195 0.01551 1.21492 0.78820 1.32350 1.17451 1.15880 0.49345 0.39174 0.36905 0.02434 0.01466 0.01566 1.13252 0.85911 0.97433 0.87069 1.18027 1.11167 1.08289 0.31254 0.36833 0.31043 1.13228 0.85946 0.94314 0.91211 1.05816 1.13396 1.26695 0.30968 0.35066 0.49958 1.13231 0.85943 0.94929 0.89854 1.18494 0.99318 1.27559 0.41328 0.22305 0.49925 1.15911 0.83110 0.80590 0.76425 0.84019 1.07913 1.14744 0.04677 0.22773 0.25711 1.15927 0.83086 0.82371 0.77540 0.90103 1.08888 1.05848 0.11519 0.30644 0.19815 1.15970 0.83028 0.88462 0.74384 1.00981 0.93182 1.00641 0.05769 0.16398 0.21737 1.17427 0.81411 0.72541 0.73973 0.91014 0.87414 0.86852 0.19504 0.11329 0.17062 1.17442 0.81407 0.77099 0.29412 0.93694 0.80770 0.82178 -0.18059 0.02749 0.04173 1.17451 0.81409 0.78766 0.28946 0.86100 0.82717 0.82594 0.11299 0.06406 0.07857 1.17449 0.81379 0.78759 0.23331 0.91182 0.78284 0.80324 0.06651 0.15588 0.08960 1.17429 0.81397 0.74926 0.37031 0.89282 0.87422 0.84969 -0.10258 -0.18834 0.11541 1.17431 0.81377 0.75105 0.47334 0.88953 0.85564 0.87890 -0.07136 0.09120 -0.06363 1.17433 0.81382 0.76069 0.38192 0.91356 0.82913 0.84990 -0.16706 0.13752 0.12342 1.17446 0.81381 0.77226 0.37066 0.76065 0.96120 0.80227 0.02635 -0.02763 0.14702 1.17415 0.81427 0.72525 0.72384 0.95403 0.89627 0.89820 0.20658 0.17940 0.18617 1.17430 0.81410 0.74685 0.52899 0.89563 0.88135 0.86197 0.10926 0.13444 0.21689 1.17431 0.81411 0.74818 0.51902 0.92359 0.86741 0.84639 0.17069 0.11939 0.16157 1.17440 0.81402 0.75507 0.54351 0.89304 0.92842 0.78572 0.08474 0.15129 0.18034 1.17435 0.81394 0.75311 0.56159 0.91760 0.82536 0.88146 0.04608 0.14514 0.16517 1.17451 0.81382 0.73885 0.77888 0.85790 0.85063 0.81967 0.03943 0.19736 0.11002 1.17422 0.81415 0.73330 0.55046 0.89521 0.90649 0.86726 0.17320 0.18508 0.26470 1.17450 0.81397 0.74334 0.70737 0.92242 0.79744 0.81071 0.03841 0.14850 0.09304 1.17431 0.81413 0.74589 0.54738 0.91486 0.88945 0.83629 0.17626 0.06816 0.23246 1.17438 0.81399 0.75763 0.52080 0.94750 0.82602 0.84339 0.16915 0.09904 -0.00333 1.17442 0.81411 0.75528 0.53299 0.93357 0.84709 0.82136 0.13447 0.09295 0.12138 1.17442 0.81411 0.75581 0.53160 0.92197 0.85096 0.82793 0.03482 0.12698 0.18932 1.17449 0.81401 0.77782 0.31948 0.90067 0.81509 0.80458 -0.02096 -0.04792 0.13562 1.17438 0.81420 0.75122 0.52952 0.90229 0.86974 0.84379 0.00193 0.18858 0.19066 0.51159 0.24312 0.51372 0.25978 0.50575 0.22408 0.50360 0.23488 0.50666 0.25136 0.51954 0.27137 0.51654 0.24457 0.51690 0.26067 0.50491 0.19913 0.51127 0.27467 0.51071 0.23602 0.50835 0.21585 0.51647 0.26147 0.51615 0.25964 0.51570 0.25492 0.48211 0.15499 0.48488 0.16017 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 46 47 Br Br O O O N N N C C 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 H H H H H 0.046476 0.031159 -0.202775 -0.465979 -0.428861 -0.158727 -0.257413 -0.005513 -0.585286 0.491355 0.164551 0.180915 0.450956 0.207256 0.182776 0.198945 -0.758168 -0.363772 -0.344666 -0.310547 -0.283799 -0.381076 -0.564090 -0.249701 -0.399194 -0.148584 -0.227615 -0.227930 0.327138 -0.266313 0.245295 0.226501 0.270168 0.261522 0.241983 0.209089 0.238894 0.222430 0.295968 0.214065 0.253273 0.275801 0.222057 0.224214 0.229376 0.362898 0.354947 0.00000 -4.82314607e-01 6.14987277e-01 9.75504618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2259 1.5631 2.4795 3.1771 -198.9208 -169.0294 -195.8859 7.7438 -6.8117 4.7269 -10.9754 18.9160 -7.9406 7.7438 -6.8117 4.7269 -277.4216 33.3556 33.1431 -99.0828 -72.3119 -0.5107 -87.2784 -47.3407 -3.9221 0.4645 -11543.5860 -5584.7635 -2529.6534 -129.8028 38.0617 -676.4624 396.7187 22.0270 216.2332 -3094.8199 -2456.8379 -1381.9736 116.9683 55.4931 -156.3027 0 -1263.6074664 7.564E-9 4.052E-5 -8.1599733,14.0635886,-5.9036153,5.7573207,-5.0643372,3.5143605 C01 [X(C22H17Br2N3O3)] -0.4823146 0.6149873 0.9755046 @ -0.000007720 0.000006665 -0.000004389 -0.000005764 -0.000016441 0.000029388 0.000097421 -0.000050244 0.000085308 0.000051487 0.000014039 -0.000007605 0.000018327 0.000027383 -0.000004501 0.000128042 -0.000011383 -0.000179669 -0.000077030 -0.000095924 0.000132081 -0.000060146 0.000021739 -0.000047026 -0.000073836 0.000008927 0.000034553 0.000010996 0.000051764 0.000081361 0.000010674 0.000069761 -0.000026716 -0.000069431 0.000052674 -0.000100277 0.000090592 0.000123751 -0.000016196 -0.000018414 -0.000017186 0.000015461 -0.000031242 -0.000016982 0.000012039 -0.000091994 -0.000089693 -0.000003784 -0.000005192 -0.000036216 -0.000062972 0.000038836 0.000017602 -0.000018900 -0.000033345 0.000014325 0.000023880 -0.000014983 -0.000079794 -0.000003965 0.000053056 0.000016108 0.000009699 0.000009174 0.000012644 0.000002436 0.000014803 0.000029141 0.000000782 -0.000033033 0.000024910 -0.000035167 0.000041702 0.000012119 0.000007170 0.000007731 -0.000020937 0.000038600 -0.000022149 0.000000357 0.000014775 0.000016379 -0.000013308 -0.000005466 -0.000022211 -0.000037733 0.000002838 0.000017360 0.000025406 -0.000004598 -0.000004167 -0.000026912 0.000001665 0.000007827 0.000004861 0.000007612 -0.000013361 -0.000005922 0.000010094 0.000003871 0.000009631 0.000011981 0.000018337 0.000011171 0.000016234 -0.000013228 -0.000009131 -0.000005916 0.000006111 0.000000711 -0.000012283 0.000001125 0.000017322 -0.000001304 0.000000432 -0.000002579 0.000003035 -0.000009695 -0.000010700 -0.000005693 -0.000001978 0.000001474 -0.000002785 -0.000006376 0.000003050 0.000001888 0.000012855 -0.000000168 -0.000013409 -0.000008270 0.000006500 -0.000002743 0.000005340 -0.000003419 0.000000118 -0.000027114 -0.000013674 0.000011327 -0.000011802 -0.000025691 0.000011038 514.0616999999997 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000063828 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H17Br2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 514.0616999999997 0 1 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25568.inp" -scrdir="/scratch/" chk=000063828-Freq.chk nprocshared=8 mem=31GB #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 000063828 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 79 79 16 16 16 14 14 14 12 12 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 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 0 0 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 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 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| 0.000330 0.000068 0.066206 0.025146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2770.6893441428 336 778 336 104 104 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 47 47 47 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 0 0 514.0616999999997 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783050 0.000000 6.621966 5.588942 0.000000 6.435786 6.712113 3.339450 0.000000 11.006294 8.914577 5.573964 4.932054 0.000000 6.780882 7.848123 2.772573 3.456702 6.604744 0.000000 5.444976 6.653711 2.356962 3.155229 6.985207 1.411714 0.000000 3.146214 6.200378 4.169984 4.211330 8.795279 3.662459 2.402463 0.000000 7.468376 8.478859 3.446392 2.818818 5.775084 1.488977 2.458329 4.452029 0.000000 7.631152 8.473849 3.251262 4.782195 7.223255 1.420504 2.426254 4.555813 2.586066 0.000000 4.463174 6.954202 3.649731 3.774255 8.161664 2.431682 1.413149 1.324719 3.287739 3.357995 0.000000 5.450902 5.402176 1.257151 3.075649 6.429052 2.449593 1.442827 2.914455 3.298051 3.211436 2.509312 0.000000 8.151546 8.197523 3.215910 2.407930 4.251647 2.570860 3.281876 5.333870 1.523626 3.481442 4.358403 3.511048 0.000000 4.256595 4.239753 2.430870 3.620471 7.299180 3.748433 2.444091 2.480527 4.541662 4.535424 2.806497 1.480056 4.758253 0.000000 2.934424 4.802200 3.694494 4.122945 8.410286 4.173399 2.764436 1.398429 4.964938 5.040309 2.346138 2.518501 5.497899 1.433471 0.000000 7.693525 7.348167 3.207352 1.411240 3.741156 3.420877 3.593219 5.240172 2.551567 4.527490 4.561994 3.442243 1.418597 4.365660 5.146898 0.000000 5.267429 8.442120 4.855127 4.634057 8.950925 2.799443 2.500134 2.447888 3.451229 3.522649 1.506265 3.856837 4.837653 4.311918 3.735420 5.314482 0.000000 9.013796 9.717904 4.273333 5.578701 7.238674 2.475960 3.741895 5.905045 3.020311 1.423893 4.649586 4.479127 3.739892 5.876560 6.433398 5.032305 4.549676 0.000000 7.325926 8.140451 3.501868 5.668424 8.221060 2.470039 2.808977 4.486343 3.872277 1.424772 3.521483 3.357821 4.716935 4.423243 4.870303 5.577826 3.822653 2.447213 0.000000 9.492139 9.063470 3.914497 3.691725 3.689927 3.482576 4.418715 6.632823 2.577974 3.936285 5.599351 4.533953 1.415211 5.870671 6.751312 2.418460 5.993122 3.728632 5.194708 0.000000 4.784245 2.918992 2.886435 4.320357 7.280512 4.931791 3.749082 3.777559 5.638811 5.609629 4.223224 2.489836 5.546113 1.417055 2.491769 4.940604 5.728737 6.881408 5.416163 6.512910 0.000000 1.948086 4.233142 4.871783 5.144904 9.364436 5.602485 4.193906 2.455274 6.341184 6.444782 3.655595 3.806357 6.792706 2.443889 1.429669 6.269909 4.902757 7.847636 6.163841 8.054630 2.836438 0.000000 8.658874 7.468388 3.902699 2.461608 2.472285 4.702166 4.853625 6.446351 3.862844 5.658255 5.880014 4.413250 2.474963 5.207913 6.145271 1.411465 6.713073 6.033052 6.662091 2.813084 5.445509 7.129537 0.000000 4.226860 1.958790 4.282961 5.283698 8.368485 6.153018 4.864636 4.241913 6.847171 6.865768 5.026505 3.767586 6.807673 2.421238 2.843594 6.084942 6.502097 8.185820 6.572486 7.835761 1.399109 2.434188 6.530526 0.000000 10.310041 9.180924 4.506004 4.228313 2.399452 4.744846 5.498629 7.635169 3.879769 5.185811 6.725774 5.317443 2.473663 6.535571 7.556051 2.817663 7.267765 4.976578 6.334722 1.408208 6.919710 8.759418 2.455578 8.205559 0.000000 2.895871 2.916449 5.119342 5.656510 9.357743 6.452610 5.062663 3.745479 7.166004 7.241385 4.819317 4.300912 7.367325 2.821045 2.473353 6.684137 6.174781 8.627394 6.911692 8.537871 2.459968 1.404288 7.308804 1.418645 9.055586 0.000000 9.952474 10.539130 5.241416 6.942163 8.234249 3.761980 4.885123 6.923027 4.430494 2.459402 5.722273 5.524651 5.074491 6.866216 7.433329 6.358108 5.555351 1.410365 2.815929 4.865650 7.794422 8.807249 7.266762 9.082376 5.979099 9.551305 0.000000 8.465745 9.112731 4.635149 7.011956 9.100179 3.757547 4.217702 5.769965 5.045026 2.459771 4.857583 4.666286 5.824998 5.679591 6.139923 6.792538 4.983741 2.817249 1.408807 6.052633 6.543938 7.357131 7.790112 7.668600 7.138509 8.045299 2.429807 0.000000 9.925026 8.419699 4.488202 3.740165 1.404042 5.235501 5.668266 7.543876 4.372072 5.921810 6.834235 5.254021 2.848785 6.235604 7.280766 2.435344 7.567376 5.996373 6.980159 2.429070 6.428832 8.336643 1.415150 7.599848 1.412097 8.488237 7.089844 7.930135 0.000000 9.726271 10.281742 5.411487 7.582296 9.123815 4.279587 5.095179 6.884470 5.289510 2.860297 5.827073 5.621036 5.993304 6.801744 7.326938 7.146739 5.756015 2.458069 2.457017 5.933436 7.665709 8.611089 8.075049 8.871395 7.001646 9.311601 1.412574 1.413634 7.997150 0.000000 6.869268 8.416439 3.945249 2.438517 6.209324 2.087983 2.552911 3.999195 1.104073 3.386780 2.959662 3.501786 2.149000 4.472407 4.633736 2.670119 3.037861 3.977506 4.527087 3.400882 5.641919 5.928263 4.053074 6.708046 4.575052 6.848712 5.371695 5.787229 4.824400 6.156815 0.000000 8.320807 9.553482 4.369382 3.817729 6.236359 2.094916 3.321713 5.256225 1.103555 2.721997 4.005357 4.287848 2.167506 5.566462 5.919892 3.406197 3.786269 2.665582 4.111866 2.729771 6.692289 7.309123 4.596646 7.910368 4.112564 8.197046 4.014548 5.084190 4.867645 5.064181 1.776765 0.000000 4.767304 8.696483 5.727691 5.351900 9.892217 3.881331 3.395455 2.499598 4.488429 4.562551 2.119548 4.624464 5.843839 4.781901 3.895991 6.196204 1.099212 5.591342 4.686612 7.045924 6.168465 4.817002 7.581185 6.738080 8.298095 6.181498 6.515907 5.766393 8.522134 6.608255 3.940352 4.813079 0.000000 6.028892 8.955272 5.005355 5.327141 9.258125 2.745592 2.785154 3.199988 3.632531 3.004876 2.166025 4.156188 5.079625 4.797902 4.387818 5.787369 1.104372 3.923746 3.158887 6.053253 6.188083 5.597804 7.173315 7.050108 7.389714 6.818325 4.741691 4.138694 7.867321 4.849033 3.523611 3.757708 1.802724 0.000000 5.948192 8.987247 5.110045 4.281019 8.521522 2.796199 2.849094 3.171460 2.947658 3.703043 2.173981 4.232608 4.369458 4.840545 4.382453 4.895351 1.104669 4.499404 4.362851 5.519342 6.237125 5.568523 6.303504 7.072787 6.805330 6.807308 5.633605 5.527656 7.129898 6.090842 2.351998 3.145867 1.794393 1.777336 0.000000 9.476610 10.175709 4.631468 5.357308 6.705334 2.732394 4.128058 6.335340 2.689364 2.195326 5.043091 4.889291 3.266926 6.325078 6.890677 4.662757 4.864866 1.092800 3.448429 3.069082 7.328532 8.319808 5.608021 8.652391 4.349778 9.107408 2.159700 3.909660 5.467580 3.435373 3.671896 2.058311 5.926605 4.385514 4.562378 0.000000 6.361336 7.290016 3.267143 5.510696 8.481064 2.712132 2.462474 3.706455 4.199054 2.190319 2.984346 2.853934 5.032254 3.633264 3.981402 5.652316 3.569017 3.445188 1.093794 5.716920 4.631395 5.196460 6.750163 5.679537 6.799974 5.936769 3.909538 2.165007 7.249364 3.439524 4.661079 4.654145 4.296372 3.085977 4.310109 4.366285 0.000000 10.024030 9.838680 4.438478 4.573687 4.555938 3.550632 4.726530 7.027243 2.787306 3.663774 5.875095 5.034627 2.170209 6.458822 7.283491 3.414972 6.065261 3.079600 4.959027 1.095392 7.195038 8.648272 3.908423 8.549964 2.158192 9.214839 4.082897 5.625715 3.415942 5.280349 3.746321 2.543050 7.145262 5.941666 5.592037 2.272803 5.662647 0.000000 5.877440 3.066658 2.550830 4.445514 6.612812 5.053900 4.089742 4.643672 5.698494 5.610512 4.857425 2.668668 5.366270 2.165182 3.466785 4.767048 6.335888 6.758077 5.469822 6.138416 1.093463 3.929463 5.059112 2.193353 6.381647 3.465042 7.617160 6.506353 5.875886 7.524090 5.873497 6.730363 6.908549 6.697865 6.771283 7.176754 4.826771 6.836740 0.000000 8.559419 7.049913 4.410833 2.715916 2.739860 5.501759 5.420391 6.695261 4.735881 6.536654 6.329937 4.827438 3.467507 5.337672 6.239843 2.184678 7.271385 7.032457 7.444709 3.912298 5.376276 7.039589 1.099227 6.288722 3.453204 7.072716 8.273681 8.621083 2.189286 9.009983 4.753535 5.545392 8.047113 7.840735 6.899340 6.658641 7.404787 5.007647 5.011995 0.000000 11.352216 10.008494 5.335722 5.321056 2.597318 5.575223 6.426803 8.637425 4.767876 5.811669 7.686473 6.240652 3.468478 7.494156 8.559406 3.910303 8.171842 5.383026 6.930611 2.191260 7.823729 9.773043 3.438389 9.126055 1.092761 10.035158 6.196084 7.567270 2.166728 7.258590 5.536214 4.834674 9.225696 8.200606 7.707699 4.717029 7.494756 2.508883 7.205120 4.346205 0.000000 2.987823 3.013214 6.191374 6.602678 10.251175 7.524180 6.126632 4.624359 8.218683 8.310833 5.785899 5.393498 8.414906 3.913674 3.461527 7.672984 7.072167 9.704344 7.936204 9.594316 3.446588 2.171008 8.237985 2.187042 10.073652 1.092641 10.610752 9.032563 9.441854 10.327354 7.850339 9.247472 6.963106 7.739542 7.715994 10.191488 6.933285 10.291689 4.369379 7.913288 11.054708 0.000000 10.997368 11.518829 6.130781 7.652588 8.481170 4.637082 5.856477 7.935744 5.060540 3.444436 6.700057 6.497419 5.590554 7.879212 8.470072 6.939883 6.436590 2.164293 3.911973 5.149983 8.784720 9.858123 7.756436 10.098064 6.176480 10.599073 1.096126 3.428236 7.412246 2.178591 6.022697 4.471329 7.395008 5.623258 6.395298 2.464884 5.005608 4.212518 8.552231 8.808018 6.224061 11.665884 0.000000 8.485574 9.087783 5.185017 7.765350 9.937468 4.630489 4.841440 6.067870 6.001128 3.444714 5.342323 5.155818 6.772824 5.956173 6.353511 7.640014 5.537344 3.913051 2.163030 7.048468 6.717724 7.435821 8.616420 7.723192 8.082473 8.061031 3.428004 1.095898 8.803104 2.179601 6.675144 6.114212 6.183282 4.695735 6.227740 5.005500 2.473228 6.671710 6.715860 9.384463 8.512540 8.982780 4.342224 0.000000 10.623423 11.090272 6.384318 8.663767 9.971341 5.374049 6.162116 7.869412 6.360399 3.954840 6.853466 6.637867 7.024692 7.772869 8.296708 8.191024 6.738431 3.450580 3.449575 6.860242 8.574508 9.537388 9.067254 9.751637 7.861159 10.204990 2.184596 2.185644 8.905687 1.094546 7.235660 6.079131 7.534192 5.779368 7.098762 4.336046 4.341801 6.142630 8.398693 10.009959 8.014132 11.196402 2.519950 2.521414 0.000000 6.415147 6.320885 3.843595 0.988408 4.920516 4.390658 3.924059 4.626148 3.804887 5.697530 4.438542 3.605146 3.252786 3.830329 4.323172 1.995603 5.394786 6.526391 6.498237 4.410541 4.270955 5.116609 2.521988 5.059791 4.698492 5.451475 7.872580 7.847147 3.926251 8.472036 3.380190 4.789926 6.004176 6.162394 5.084732 6.312901 6.248627 5.374968 4.398859 2.349528 5.773462 6.310761 8.588309 8.546498 9.546598 0.000000 10.821411 8.494593 5.785660 4.929597 0.989192 7.033327 7.236150 8.844942 6.232532 7.764208 8.345869 6.570940 4.730763 7.261027 8.353111 3.939216 9.229407 7.924582 8.704120 4.414968 7.113129 9.184867 2.541084 8.082873 3.244449 9.076195 8.971511 9.658331 1.990462 9.797765 6.539214 6.807523 10.112004 9.630328 8.826151 7.442273 8.852453 5.365570 6.460759 2.385164 3.569920 9.904473 9.292607 10.450698 10.674985 4.720312 0.000000 C22H17Br2N3O3 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 0 0 514.0616999999997 AuxInfo=1/0/N:17,30,27,28,18,19,20,25,21,26,23,9,11,13,24,10,29,14,22,16,15,12,2,1,8,6,7,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,30.1/rA:47BrBrO1OONNN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s6;s7s8;s3s7;s9;s12;s8s14;s4s13;s11;s10;s10;s13;s14;s1s15;s16;s2s21;s20;s22s24;s18;s19;s5s23s25;s27s28;s9;s9;s17;s17;s17;s18;s19;s20;s21;s23;s25;s26;s27;s28;s30;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1289161 0.0706981 0.0575582 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= 22578 NPrTT= 115132 LenC2= 19512 LenP2D= 59902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 336 RedAO= T EigKep= 4.44D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 323 323 323 323 323 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1263.06378474707 -1262.70493908718 0.358845659893 -1263.38485898599 -0.679919898814 -1263.52227769761 -0.137418711620 -1263.59348211572 -0.071204418108 -1263.60480657345 -0.011324457730 -1263.60716136056 -0.002354787105 -1263.60738101090 -0.000219650338 -1263.60743977735 -0.000058766450 -1263.60744177678 -0.000001999432 -1263.60744237468 -0.000000597907 -1263.60744243180 -0.000000057119 -1263.60744244508 -0.000000013275 -1263.60744244636 -0.000000001276 -1263.60744244659 -0.000000000231 -1263.60744244657 0.000000000014 -1263.60744245 16 1.239871731571e+03 -8.475142111816e+03 3.200973593655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212828. IVT= 362584 IEndB= 362584 NGot= 4160749568 MDV= 2557672949 LenX= 2557672949 LenY= 2557559612 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748758 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621864536. 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 142 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 8.87D+02 1.55D+01. AX will form 142 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.41D+02 1.99D+00. 141 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.31D+00 2.02D-01. 141 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.04D-03 5.32D-03. 122 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 4.79D-07 6.23D-05. 25 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 8.47D-11 7.46D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 1.65D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 715 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.119 -24.948 327.146 30.162 21.527 224.922 743.927 -21.851 612.253 79.083 91.855 428.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6662.300S Thu Jun 1 06:40:44 2017 -18.80954 -18.80231 -18.75648 -14.10043 -14.06442 -14.01420 -10.02523 -10.00862 -9.98419 -9.98209 -9.98203 -9.98069 -9.97764 -9.95720 -9.95366 -9.95066 -9.94775 -9.93926 -9.92149 -9.91835 -9.91720 -9.91158 -9.90707 -9.90614 -9.90602 -9.90580 -9.90351 -9.89778 -0.99384 -0.98532 -0.98014 -0.94359 -0.89553 -0.82702 -0.80558 -0.78706 -0.77713 -0.76445 -0.75850 -0.72045 -0.71390 -0.70044 -0.68750 -0.67706 -0.67321 -0.66546 -0.64169 -0.61189 -0.59404 -0.58906 -0.56200 -0.56014 -0.55705 -0.54082 -0.52436 -0.51166 -0.50562 -0.49303 -0.48062 -0.47156 -0.45183 -0.44606 -0.43952 -0.43874 -0.42628 -0.42326 -0.40288 -0.40050 -0.40003 -0.39544 -0.39430 -0.38942 -0.37891 -0.37753 -0.37500 -0.36883 -0.36584 -0.36469 -0.35978 -0.35309 -0.34754 -0.34338 -0.33961 -0.33412 -0.33156 -0.32530 -0.31866 -0.30831 -0.30407 -0.30111 -0.28735 -0.27809 -0.27014 -0.26862 -0.25993 -0.25718 -0.24005 -0.23342 -0.22906 -0.22595 -0.22239 -0.21625 -0.19831 -0.18023 -0.09834 -0.08923 -0.07052 -0.04564 -0.03991 -0.03816 -0.03377 -0.03048 -0.02387 -0.00415 0.00876 0.02365 0.03414 0.04273 0.04981 0.05176 0.05382 0.05695 0.05884 0.06534 0.07419 0.08525 0.08714 0.10241 0.10440 0.10640 0.10746 0.11271 0.12324 0.13054 0.13292 0.13753 0.14127 0.14472 0.14538 0.15218 0.15564 0.16182 0.16486 0.16948 0.17865 0.18189 0.18362 0.19109 0.19974 0.20153 0.20765 0.21911 0.22059 0.22579 0.22931 0.23415 0.23779 0.24615 0.25161 0.25457 0.25719 0.26740 0.26957 0.27723 0.28007 0.28611 0.29316 0.30005 0.30090 0.30451 0.30719 0.31269 0.31792 0.32238 0.32579 0.33274 0.33611 0.34178 0.34356 0.34785 0.35553 0.35604 0.36272 0.36667 0.36726 0.37131 0.37352 0.37524 0.37791 0.38127 0.38454 0.38599 0.38731 0.39477 0.39713 0.40239 0.40550 0.40696 0.40979 0.41349 0.41480 0.41706 0.42224 0.42517 0.43191 0.43622 0.44172 0.44769 0.45468 0.45755 0.46161 0.47145 0.47529 0.47687 0.48281 0.48755 0.49791 0.50387 0.50797 0.52242 0.52662 0.53543 0.54805 0.56413 0.56951 0.57231 0.57945 0.58927 0.59399 0.60232 0.60922 0.61649 0.62165 0.62843 0.63998 0.64834 0.65664 0.66303 0.68171 0.68250 0.68783 0.68950 0.69496 0.71101 0.71419 0.72723 0.73923 0.75237 0.76715 0.78216 0.79267 0.81138 0.82915 0.84289 0.85255 0.86431 0.87320 0.87790 0.88890 0.89955 0.90990 0.91247 0.92907 0.93456 0.94699 0.94975 0.96392 0.96733 0.97309 0.98276 0.99006 0.99941 1.00441 1.01676 1.03329 1.05048 1.05855 1.07039 1.07301 1.08197 1.09065 1.11467 1.13196 1.14521 1.15456 1.16485 1.18249 1.18887 1.21211 1.23099 1.23876 1.26314 1.27628 1.29092 1.32629 1.35560 1.38842 1.39779 1.44753 1.46968 1.51355 1.55273 1.60136 1.71227 1.75403 1.83445 7.51813 8.20989 22.25913 22.29805 22.31961 22.42790 22.48867 22.51442 22.53992 22.55797 22.56061 22.58089 22.61001 22.61673 22.62937 22.63881 22.66245 22.67733 22.68171 22.68501 22.69768 22.76207 22.77842 22.78129 31.50403 31.53423 31.56430 41.50142 41.52954 41.59170 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 46 47 Br Br O O O N N N C C 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 H H H H H 0.046438 0.031158 -0.202700 -0.465997 -0.428855 -0.158643 -0.257312 -0.005603 -0.585306 0.491373 0.164578 0.180759 0.450908 0.207138 0.182908 0.198821 -0.758180 -0.363889 -0.344499 -0.310325 -0.284020 -0.380981 -0.564212 -0.249685 -0.399192 -0.148544 -0.227616 -0.228001 0.327200 -0.266254 0.245333 0.226504 0.270172 0.261534 0.241994 0.209103 0.238839 0.222379 0.296034 0.214114 0.253264 0.275786 0.222046 0.224252 0.229340 0.362898 0.354942 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 30 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C C C C 0.046438 0.031158 -0.202700 -0.103099 -0.073913 -0.158643 -0.257312 -0.005603 -0.113469 0.491373 0.164578 0.180759 0.450908 0.207138 0.182908 0.198821 0.015520 -0.154786 -0.105659 -0.087946 0.012015 -0.380981 -0.350099 -0.249685 -0.145929 0.127242 -0.005570 -0.003749 0.327200 -0.036914 0.00000 3.78089383e-01 3.72937885e-01 -1.13170398e+00 4.02118526e+02 -2.49481276e+01 3.27146496e+02 3.01618735e+01 2.15271699e+01 2.24922049e+02 -5.2835 -2.2755 -0.0005 -0.0004 0.0003 2.2097 8.2141 16.3409 23.0317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6166 16.3311 23.0266 29.6441 36.6506 63.8673 68.5095 77.7903 95.3636 106.1373 119.9173 123.7388 147.2086 152.0411 171.5551 185.9049 188.1167 190.7818 220.2876 222.2590 254.5901 282.2423 307.3437 324.3232 325.4228 336.0193 348.7087 356.2334 368.1504 374.1109 396.5059 404.9919 415.2221 437.1346 470.0103 486.7741 497.3970 500.9817 512.8022 530.8886 548.0343 552.7631 568.6005 585.0702 614.1528 615.1487 638.0150 644.1098 671.2311 689.4312 703.1453 717.4905 729.2065 733.8947 749.8584 771.2188 788.4165 797.1725 800.1604 813.7895 826.3219 842.0778 874.9797 887.6800 914.9769 929.4737 941.0629 946.3624 957.4033 977.6518 980.1171 981.2586 994.0997 1024.6957 1041.3106 1047.5621 1062.6484 1081.2232 1082.6576 1101.1720 1130.8778 1148.4496 1155.1314 1173.4039 1181.8205 1196.9816 1199.0942 1207.3652 1213.5916 1233.3742 1255.8634 1297.8815 1302.8120 1308.3802 1326.5309 1337.7310 1370.3061 1374.2755 1382.6434 1388.8742 1396.8631 1407.4881 1418.3445 1430.7027 1444.4151 1447.6578 1460.6803 1462.2894 1487.8477 1518.0577 1527.4861 1568.1005 1581.1906 1586.2777 1608.3009 1614.7261 1629.3385 1633.4096 2997.9894 3017.6702 3073.3536 3077.8388 3102.8340 3127.6013 3134.7145 3134.9854 3142.4780 3157.4563 3165.2604 3173.0655 3174.9731 3179.7128 3182.4204 3583.9300 3592.5724 8.3599 11.7879 6.4280 6.1851 4.9312 4.7826 5.5789 6.7605 9.7018 12.2027 11.0335 8.2738 1.1931 7.0672 5.5306 5.0282 4.6909 3.1791 10.8301 5.9038 5.0505 8.4277 3.0661 3.4430 2.7160 1.1282 1.8918 6.2324 6.4183 4.4661 7.1174 3.0041 3.0577 2.7067 4.2378 4.5939 4.9093 4.6535 4.7242 5.8436 5.8926 4.6013 7.3765 5.6305 5.7213 4.0636 4.5391 5.1949 5.0298 1.9371 6.2457 5.2672 6.7738 6.2007 1.7812 2.1584 4.5339 4.7300 2.7672 1.3211 1.7180 5.2938 1.4412 1.4259 3.7015 1.4168 1.4720 3.6221 1.3703 3.1750 1.5517 3.3860 2.6033 3.2416 2.3468 1.5898 3.3089 2.2464 1.8572 1.8119 1.5546 2.9732 1.3520 1.0481 1.4105 1.3030 2.3025 2.3027 2.1367 1.8894 3.0019 3.4472 3.5158 1.7234 1.3651 1.6360 9.4029 1.5989 6.2108 4.0904 1.3974 4.1804 3.1605 3.2534 1.1945 2.2025 1.1201 1.0544 2.4272 2.8688 9.0205 7.2027 8.1979 6.3075 6.6807 6.4556 11.5994 6.8736 1.0382 1.0597 1.1033 1.0968 1.0915 1.0849 1.0892 1.0989 1.0895 1.0922 1.0942 1.0929 1.0988 1.0932 1.0955 1.0662 1.0662 0.0003 0.0019 0.0020 0.0032 0.0039 0.0115 0.0154 0.0241 0.0520 0.0810 0.0935 0.0746 0.0152 0.0963 0.0959 0.1024 0.0978 0.0682 0.3096 0.1718 0.1929 0.3956 0.1706 0.2134 0.1695 0.0751 0.1355 0.4660 0.5125 0.3683 0.6593 0.2903 0.3106 0.3047 0.5516 0.6413 0.7156 0.6881 0.7319 0.9704 1.0427 0.8283 1.4051 1.1356 1.2714 0.9060 1.0886 1.2698 1.3352 0.5425 1.8194 1.5976 2.1222 1.9677 0.5901 0.7564 1.6605 1.7710 1.0439 0.5155 0.6912 2.2117 0.6501 0.6620 1.8258 0.7211 0.7680 1.9113 0.7400 1.7880 0.8783 1.9209 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