Gaussian 09 GINC-KIMIK2023 CBGUSER 000290105 EM64L-G09RevD.01 12-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 352.1167999999997 0 1 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8578.inp" -scrdir="/scratch/" chk=000290105.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 000290105 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 79 16 16 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 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 13 12 22 22 5 6 12 24 7 13 25 8 9 26 10 11 27 10 14 11 15 16 17 28 29 30 31 18 32 19 33 20 34 21 35 20 36 21 37 38 39 23 40 41 42 1.9702 1.4591 1.3799 1.2085 1.5652 1.5648 1.5305 1.12 1.5675 1.5243 1.1184 1.5175 1.5185 1.1081 1.5187 1.5174 1.1088 1.4206 1.3876 1.421 1.3871 1.3874 1.3875 1.1048 1.1065 1.1063 1.1056 1.4063 1.0874 1.4065 1.0871 1.4064 1.0876 1.4064 1.0879 1.394 1.0886 1.3939 1.0886 1.0887 1.0887 1.4876 1.1021 1.1019 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 12 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 2 4 4 28 1 1 1 5 5 30 8 8 18 9 9 19 10 10 20 11 11 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 3 22 22 22 40 40 41 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 6 12 24 12 24 24 7 13 25 13 25 25 8 9 26 9 26 26 10 11 27 11 27 27 10 14 14 11 15 15 8 16 16 9 17 17 4 28 29 28 29 29 5 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 38 38 19 39 39 3 23 23 40 41 42 41 42 42 117.9232 109.9448 110.7322 109.5715 111.3799 107.2259 107.8879 109.3593 109.6017 109.4632 111.971 107.0937 109.2976 107.8901 105.5794 110.4552 106.4874 112.7808 113.235 105.615 107.8789 111.141 106.5514 112.6104 112.6397 113.3585 126.1843 120.4571 113.132 126.3591 120.5048 113.2796 126.2292 120.4888 113.4932 126.0629 120.4437 109.8569 108.5789 101.3316 112.2971 113.4564 110.6833 111.5868 106.2402 106.5045 111.7627 112.16 108.2556 118.883 120.9847 120.1318 118.8612 121.0337 120.1049 118.8743 120.9888 120.1367 118.8797 120.9527 120.1675 120.65 119.3733 119.9765 120.6493 119.372 119.9787 120.6465 119.3627 119.9907 120.6602 119.3503 119.9895 121.7204 108.907 129.3727 110.6754 112.5643 110.8047 107.7245 106.9811 107.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 22 22 22 12 12 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 4 4 9 9 26 26 4 4 8 8 26 26 5 5 11 11 27 27 5 5 10 10 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 7 7 8 8 7 7 9 9 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 14 14 36 36 15 15 37 37 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 12 12 12 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 4 28 29 3 23 7 13 25 7 13 25 7 13 25 8 9 26 8 9 26 8 9 26 2 28 29 2 28 29 2 28 29 10 11 27 10 11 27 10 11 27 1 30 31 1 30 31 1 30 31 10 14 10 14 10 14 11 15 11 15 11 15 8 16 8 16 8 16 9 17 9 17 9 17 7 16 7 16 18 32 18 32 7 17 7 17 19 33 19 33 20 34 20 34 21 35 21 35 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 40 41 42 40 41 42 -77.6749 45.484 162.0602 1.2292 -178.7508 5.5886 128.687 -111.4507 129.094 -107.8075 12.0548 -112.0159 11.0825 130.9448 52.6538 -60.8995 176.3414 -70.4723 175.9744 53.2153 171.7057 58.1524 -64.6067 166.7181 45.7727 -80.6735 -70.607 168.4476 42.0014 46.8148 -74.1306 159.4232 -60.8918 52.7463 176.6911 177.4276 -68.9342 55.0105 57.6332 171.2713 -64.7839 170.2791 51.4764 -70.3125 -68.1796 173.0176 51.2288 50.3156 -68.4872 169.724 -58.3958 121.4877 54.5501 -125.5664 179.3371 -0.7794 59.2031 -120.0588 -55.323 125.4152 -179.831 0.9072 59.6457 -119.7935 -54.9121 125.6488 -178.8835 1.6773 -58.8805 120.9508 54.1315 -126.0372 178.0849 -2.0838 0.5214 179.9964 -179.3695 0.1054 179.9697 0.2181 -0.1543 -179.906 0.8976 -178.9442 -179.7924 0.3658 179.1014 -1.0889 -0.1107 179.6989 179.4306 -0.7402 0.0285 179.8577 179.8363 -0.0533 -0.3431 179.7672 0.0723 -179.7761 179.8261 -0.0223 -0.1569 179.8013 -179.9684 -0.0102 -0.1109 179.7864 -179.9416 -0.0443 0.0761 -179.8153 179.9667 0.0753 0.0613 -179.8353 179.9089 0.0122 0.1769 -179.9324 -179.7811 0.1096 120.384 -0.2254 -121.1053 -59.5939 179.7966 58.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 15400 NPrTT= 77946 LenC2= 14043 LenP2D= 45165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.81D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00414 0.00456 0.00888 0.00926 0.01201 0.01216 0.01413 0.01459 0.01601 0.01843 0.02053 0.02054 0.02087 0.02087 0.02093 0.02093 0.02123 0.02130 0.02149 0.02158 0.02165 0.02171 0.02180 0.02214 0.03583 0.04203 0.04304 0.04466 0.04690 0.04746 0.04912 0.05027 0.05100 0.05235 0.05286 0.05379 0.05524 0.05599 0.07383 0.07634 0.08481 0.09260 0.09818 0.10411 0.10964 0.11658 0.13697 0.14135 0.15028 0.15697 0.15930 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16065 0.16353 0.16529 0.20368 0.22000 0.22000 0.22196 0.22605 0.22709 0.22903 0.23086 0.23499 0.24426 0.24594 0.24661 0.25076 0.26105 0.28350 0.28493 0.28868 0.29081 0.29270 0.30104 0.30653 0.31641 0.31751 0.32741 0.32812 0.32968 0.32999 0.33103 0.33186 0.33446 0.33495 0.33521 0.33851 0.34962 0.34970 0.34977 0.35016 0.35064 0.35097 0.35133 0.35212 0.35779 0.37133 0.38598 0.41599 0.41616 0.43398 0.43706 0.45463 0.45617 0.46634 0.46649 0.47518 0.48584 0.49937 0.90969 RFO step: Lambda=-1.17578929D-07. 1 2 3 0.00127872 0.00000106 0.00000000 0.00000096 0.00000062 0.00000062 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 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 A82 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.85705 2.82310 2.65004 2.36760 2.98416 2.98671 2.90338 2.09226 2.98571 2.89332 2.09274 2.88330 2.88509 2.08448 2.88579 2.88470 2.08326 2.68696 2.65992 2.68780 2.65918 2.65946 2.66021 2.08839 2.08266 2.08040 2.08096 2.67917 2.07173 2.67933 2.07182 2.67917 2.07163 2.67918 2.07167 2.67275 2.07068 2.67263 2.07070 2.07066 2.07054 2.85819 2.08596 2.07716 2.08605 2.02171 1.90810 1.91994 1.90641 1.97317 1.87258 1.88204 1.90301 1.89726 1.90981 1.98654 1.86889 1.89731 1.87800 1.83968 1.92102 1.88283 1.96818 1.96759 1.84230 1.87624 1.91999 1.88299 1.96587 1.96996 1.97347 2.20911 2.10061 1.97346 2.20912 2.10045 1.97519 2.20796 2.09994 1.97474 2.20867 2.09977 1.93707 1.89278 1.81603 1.93386 1.95014 1.93004 1.95290 1.81676 1.82563 1.96127 1.96452 1.93276 2.08373 2.09939 2.10006 2.08395 2.10036 2.09887 2.08390 2.09960 2.09968 2.08394 2.09896 2.10028 2.09878 2.09284 2.09156 2.09905 2.09276 2.09137 2.09940 2.09244 2.09134 2.09919 2.09224 2.09176 2.14574 1.93833 2.19909 1.90662 1.94434 1.91043 1.91408 1.86954 1.91728 -1.47893 0.64922 2.70424 0.00259 -3.13185 0.08684 2.26155 -1.95194 2.26331 -1.84517 0.22452 -1.95735 0.21735 2.28705 0.93917 -1.06672 3.09011 -1.20592 3.07137 0.94501 3.00460 0.99871 -1.12765 3.01898 0.91498 -1.24575 -1.12570 3.05349 0.89275 0.94147 -1.16253 2.95992 -1.06525 0.94128 3.09263 3.09660 -1.18005 0.97130 0.99940 3.00593 -1.12590 2.98714 0.95050 -1.24599 -1.17152 3.07502 0.87854 0.90960 -1.12705 2.95965 -1.03835 2.10067 0.93872 -2.20545 3.12305 -0.02111 1.04778 -2.07467 -0.95477 2.20596 -3.13946 0.02127 1.05179 -2.07496 -0.95008 2.20635 -3.13600 0.02043 -1.04553 2.09206 0.93377 -2.21183 3.11725 -0.02835 0.01161 3.13939 -3.12759 0.00019 3.13971 0.00197 -0.00463 3.14082 0.01551 -3.12235 3.13929 0.00143 3.12456 -0.02089 0.00337 3.14111 3.13032 -0.01398 0.00453 -3.13977 3.14102 0.00127 -0.00484 3.13860 0.00435 -3.13476 -3.14110 0.00298 -0.00473 3.13492 3.14071 -0.00283 -0.00481 3.13436 3.13949 -0.00453 0.00348 -3.13610 -3.13996 0.00365 0.00037 -3.13880 3.13948 0.00031 0.00131 3.14089 -3.13834 0.00124 2.11716 -0.00014 -2.12404 -1.01701 -3.13431 1.02498 0.00000 0.00010 0.00004 0.00008 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00006 0.00002 0.00004 0.00008 0.00004 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00003 0.00004 0.00005 0.00004 0.00005 0.00000 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00006 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00006 0.00027 0.00000 0.00009 0.00008 -0.00011 0.00011 -0.00007 -0.00005 -0.00003 -0.00007 0.00012 -0.00001 -0.00001 -0.00003 0.00014 -0.00002 0.00004 0.00006 0.00005 0.00005 0.00005 0.00005 0.00000 -0.00006 0.00001 0.00002 0.00007 0.00007 0.00008 0.00008 0.00007 0.00007 0.00008 0.00007 0.00010 0.00004 0.00009 0.00004 0.00004 0.00004 0.00018 0.00004 0.00004 0.00003 0.00010 -0.00001 -0.00021 -0.00003 0.00014 0.00011 0.00000 -0.00001 0.00014 0.00002 -0.00013 0.00008 -0.00010 0.00001 0.00005 0.00005 -0.00002 -0.00007 -0.00002 0.00008 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00004 0.00032 -0.00032 0.00001 0.00007 -0.00002 -0.00007 -0.00001 0.00008 0.00006 -0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00027 -0.00001 -0.00027 0.00006 -0.00010 0.00003 0.00007 -0.00001 -0.00003 0.00036 -0.00006 0.00020 0.00053 0.00057 0.00010 0.00003 -0.00001 0.00013 0.00006 0.00002 -0.00002 -0.00009 -0.00012 -0.00009 -0.00010 -0.00014 0.00008 0.00007 0.00004 -0.00007 -0.00008 -0.00011 0.00079 0.00100 0.00114 0.00073 0.00094 0.00108 0.00095 0.00116 0.00130 -0.00007 -0.00006 -0.00011 -0.00016 -0.00016 -0.00020 -0.00001 0.00000 -0.00005 0.00054 0.00060 0.00055 0.00055 0.00061 0.00056 0.00050 0.00055 0.00051 -0.00011 0.00012 -0.00006 0.00017 -0.00014 0.00009 -0.00008 0.00004 -0.00011 0.00001 0.00000 0.00012 -0.00015 -0.00015 -0.00015 -0.00015 -0.00012 -0.00011 -0.00010 0.00001 -0.00002 0.00008 -0.00005 0.00006 0.00020 0.00020 -0.00001 -0.00001 -0.00025 -0.00027 -0.00001 -0.00003 0.00017 0.00007 0.00006 -0.00004 -0.00009 -0.00003 0.00003 0.00010 0.00001 0.00012 0.00001 0.00013 -0.00010 -0.00004 0.00001 0.00007 0.00002 0.00003 0.00005 0.00005 0.00000 -0.00001 -0.00007 -0.00008 0.00000 0.00002 -0.00011 -0.00009 0.00002 0.00004 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00103 0.00098 0.00107 0.00106 0.00101 0.00110 0.00008 0.00033 -0.00006 0.00004 0.00013 -0.00011 0.00005 -0.00004 -0.00004 -0.00007 -0.00005 0.00009 -0.00003 -0.00002 -0.00005 0.00011 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00007 0.00003 0.00006 0.00003 0.00003 0.00003 0.00015 0.00003 0.00004 0.00002 0.00032 -0.00001 -0.00025 -0.00001 0.00015 0.00013 -0.00001 -0.00002 0.00017 -0.00001 -0.00014 0.00010 -0.00010 -0.00001 0.00005 0.00006 -0.00002 -0.00007 0.00000 0.00011 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00014 0.00001 0.00029 -0.00030 0.00005 0.00013 -0.00001 -0.00012 -0.00003 0.00010 0.00009 -0.00004 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00030 -0.00001 -0.00029 0.00008 -0.00007 0.00004 0.00003 -0.00002 -0.00007 0.00007 -0.00039 -0.00009 0.00074 0.00075 -0.00001 -0.00009 -0.00011 0.00001 -0.00007 -0.00010 -0.00016 -0.00024 -0.00026 -0.00002 -0.00002 -0.00008 0.00020 0.00020 0.00015 0.00004 0.00004 -0.00002 0.00127 0.00155 0.00157 0.00118 0.00147 0.00148 0.00143 0.00172 0.00173 0.00001 0.00002 -0.00004 -0.00009 -0.00009 -0.00014 0.00005 0.00005 0.00000 0.00057 0.00067 0.00058 0.00057 0.00067 0.00058 0.00054 0.00064 0.00055 -0.00012 0.00007 -0.00007 0.00012 -0.00014 0.00005 -0.00006 0.00006 -0.00007 0.00006 0.00004 0.00016 -0.00015 -0.00014 -0.00014 -0.00012 -0.00009 -0.00007 -0.00010 -0.00005 -0.00001 0.00004 -0.00006 -0.00001 0.00019 0.00018 0.00001 0.00000 -0.00022 -0.00026 -0.00002 -0.00006 0.00013 0.00009 0.00002 -0.00003 -0.00011 -0.00005 0.00003 0.00009 -0.00001 0.00009 0.00000 0.00011 -0.00005 0.00002 0.00000 0.00007 0.00003 0.00002 0.00007 0.00006 0.00000 -0.00001 -0.00006 -0.00007 0.00001 0.00002 -0.00010 -0.00008 0.00003 0.00005 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 0.00107 0.00102 0.00112 0.00108 0.00103 0.00113 3.85713 2.82343 2.64998 2.36763 2.98429 2.98660 2.90343 2.09222 2.98567 2.89325 2.09269 2.88339 2.88506 2.08447 2.88574 2.88481 2.08324 2.68697 2.65995 2.68783 2.65922 2.65949 2.66024 2.08837 2.08261 2.08040 2.08096 2.67921 2.07177 2.67937 2.07188 2.67921 2.07168 2.67922 2.07171 2.67282 2.07071 2.67269 2.07073 2.07069 2.07057 2.85834 2.08599 2.07720 2.08607 2.02203 1.90809 1.91969 1.90640 1.97332 1.87271 1.88203 1.90299 1.89743 1.90980 1.98640 1.86899 1.89721 1.87800 1.83973 1.92108 1.88281 1.96810 1.96758 1.84240 1.87619 1.91999 1.88297 1.96586 1.96994 1.97349 2.20905 2.10065 1.97344 2.20912 2.10046 1.97516 2.20799 2.09995 1.97474 2.20866 2.09978 1.93693 1.89278 1.81632 1.93356 1.95020 1.93017 1.95289 1.81664 1.82560 1.96137 1.96461 1.93272 2.08369 2.09939 2.10011 2.08394 2.10039 2.09886 2.08387 2.09965 2.09967 2.08393 2.09898 2.10028 2.09879 2.09283 2.09157 2.09906 2.09274 2.09139 2.09941 2.09242 2.09134 2.09919 2.09221 2.09178 2.14603 1.93832 2.19880 1.90671 1.94427 1.91048 1.91411 1.86952 1.91721 -1.47886 0.64883 2.70415 0.00332 -3.13110 0.08684 2.26146 -1.95205 2.26331 -1.84525 0.22442 -1.95751 0.21712 2.28679 0.93915 -1.06674 3.09003 -1.20572 3.07158 0.94516 3.00464 0.99875 -1.12767 3.02025 0.91654 -1.24419 -1.12452 3.05496 0.89423 0.94290 -1.16081 2.96165 -1.06523 0.94130 3.09259 3.09651 -1.18014 0.97115 0.99945 3.00598 -1.12591 2.98771 0.95116 -1.24541 -1.17095 3.07569 0.87911 0.91013 -1.12642 2.96020 -1.03847 2.10074 0.93864 -2.20534 3.12291 -0.02107 1.04772 -2.07460 -0.95484 2.20602 -3.13942 0.02144 1.05164 -2.07510 -0.95022 2.20623 -3.13609 0.02036 -1.04563 2.09200 0.93376 -2.21179 3.11720 -0.02835 0.01180 3.13956 -3.12757 0.00019 3.13949 0.00171 -0.00465 3.14076 0.01565 -3.12226 3.13931 0.00140 3.12445 -0.02093 0.00340 3.14120 3.13031 -0.01388 0.00454 -3.13966 3.14097 0.00129 -0.00484 3.13867 0.00438 -3.13474 -3.14103 0.00304 -0.00473 3.13491 3.14065 -0.00290 -0.00480 3.13439 3.13939 -0.00461 0.00351 -3.13605 -3.14000 0.00362 0.00034 -3.13884 3.13946 0.00027 0.00128 3.14084 -3.13836 0.00120 2.11823 0.00088 -2.12292 -1.01593 -3.13328 1.02611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.007223 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879654e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 13 12 22 22 5 6 12 24 7 13 25 8 9 26 10 11 27 10 14 11 15 16 17 28 29 30 31 18 32 19 33 20 34 21 35 20 36 21 37 38 39 23 40 41 42 2.0411 1.4939 1.4023 1.2529 1.5791 1.5805 1.5364 1.1072 1.58 1.5311 1.1074 1.5258 1.5267 1.1031 1.5271 1.5265 1.1024 1.4219 1.4076 1.4223 1.4072 1.4073 1.4077 1.1051 1.1021 1.1009 1.1012 1.4178 1.0963 1.4178 1.0964 1.4178 1.0963 1.4178 1.0963 1.4144 1.0958 1.4143 1.0958 1.0957 1.0957 1.5125 1.1038 1.0992 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A82 12 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 2 4 4 28 1 1 1 5 5 30 8 8 18 9 9 19 10 10 20 11 11 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 3 22 22 22 40 40 41 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 6 12 24 12 24 24 7 13 25 13 25 25 8 9 26 9 26 26 10 11 27 11 27 27 10 14 14 11 15 15 8 16 16 9 17 17 4 28 29 28 29 29 5 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 20 36 36 21 37 37 18 38 38 19 39 39 3 23 23 40 41 42 41 42 42 115.8355 109.3259 110.0046 109.2294 113.0543 107.2909 107.833 109.0343 108.7052 109.4239 113.8203 107.0797 108.7079 107.6016 105.406 110.0662 107.8781 112.7682 112.7344 105.5557 107.5006 110.0072 107.8875 112.6358 112.8702 113.0713 126.5727 120.3559 113.0708 126.5731 120.3471 113.1699 126.5069 120.3178 113.1445 126.5474 120.3077 110.986 108.4482 104.0509 110.8022 111.735 110.5829 111.8929 104.0927 104.6008 112.3725 112.5589 110.739 119.3887 120.2862 120.3247 119.4016 120.3418 120.2562 119.3986 120.2984 120.3028 119.4012 120.2613 120.3373 120.2513 119.9109 119.8377 120.2668 119.9064 119.8267 120.2867 119.8881 119.8251 120.2747 119.8765 119.8488 122.9417 111.0584 125.9985 109.2415 111.4027 109.4598 109.6686 107.1165 109.8518 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 22 22 22 12 12 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 4 4 9 9 26 26 4 4 8 8 26 26 5 5 11 11 27 27 5 5 10 10 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 7 7 8 8 7 7 9 9 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 14 14 36 36 15 15 37 37 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 12 12 12 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 4 28 29 3 23 7 13 25 7 13 25 7 13 25 8 9 26 8 9 26 8 9 26 2 28 29 2 28 29 2 28 29 10 11 27 10 11 27 10 11 27 1 30 31 1 30 31 1 30 31 10 14 10 14 10 14 11 15 11 15 11 15 8 16 8 16 8 16 9 17 9 17 9 17 7 16 7 16 18 32 18 32 7 17 7 17 19 33 19 33 20 34 20 34 21 35 21 35 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 40 41 42 40 41 -84.7364 37.1975 154.9418 0.1482 -179.4418 4.9758 129.5772 -111.8381 129.6779 -105.7207 12.8641 -112.1479 12.4535 131.0383 53.8108 -61.1183 177.05 -69.0942 175.9767 54.1451 172.1511 57.222 -64.6097 172.9749 52.4248 -71.3765 -64.4978 174.9521 51.1509 53.9422 -66.6079 169.5909 -61.0342 53.9314 177.1948 177.4223 -67.6121 55.6513 57.2614 172.227 -64.5096 171.1507 54.4595 -71.3897 -67.1232 176.1856 50.3364 52.116 -64.5752 169.5756 -59.4929 120.3596 53.7844 -126.3631 178.9379 -1.2096 60.0336 -118.8697 -54.7044 126.3923 -179.878 1.2188 60.2631 -118.8866 -54.4358 126.4145 -179.6795 1.1708 -59.9044 119.866 53.5013 -126.7282 178.6055 -1.6241 0.6653 179.8736 -179.1974 0.0109 179.892 0.1129 -0.2653 179.9557 0.8887 -178.8976 179.8681 0.0817 179.0239 -1.1967 0.1932 179.9726 179.3541 -0.8009 0.2596 -179.8953 179.9671 0.0729 -0.2775 179.8283 0.2491 -179.6085 -179.972 0.1705 -0.2711 179.6176 179.9493 -0.162 -0.2755 179.5857 179.8794 -0.2594 0.1993 -179.6852 -179.9065 0.209 0.0213 -179.84 179.8789 0.0177 0.0753 179.9599 -179.8134 0.0711 121.3044 -0.0083 -121.6985 -58.2703 -179.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.1167999999997 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.313775 0.000000 5.762074 2.262373 0.000000 4.307198 2.447143 3.129817 0.000000 2.900889 3.820177 4.121798 1.565178 0.000000 5.365260 3.069358 4.308642 1.564845 2.563100 0.000000 3.395665 4.908879 5.518600 2.556052 1.567499 2.622540 0.000000 5.587682 3.875273 5.421606 2.492115 2.872497 1.517535 2.455594 0.000000 5.203002 4.357104 5.092326 2.455809 2.914432 1.518511 2.457803 2.432445 0.000000 4.680489 4.796555 5.990580 2.905895 2.458668 2.455720 1.518697 1.420614 2.815514 0.000000 4.200365 5.183685 5.679913 2.863195 2.493972 2.453680 1.517376 2.819321 1.421010 2.433479 0.000000 5.072780 1.459068 2.711314 1.530539 2.547232 2.556859 3.715493 3.073053 3.838486 3.663030 4.314340 0.000000 1.970222 4.573420 4.070518 2.524698 1.524314 3.698702 2.562905 4.310383 3.649912 3.841067 3.065152 3.496295 0.000000 6.851252 4.311127 6.223825 3.626570 4.149578 2.591236 3.759641 1.387551 3.596029 2.437579 4.121289 3.761629 5.630188 0.000000 6.261736 5.098842 5.686447 3.581988 4.203835 2.593738 3.760864 3.595924 1.387123 4.113709 2.438134 4.900318 4.682095 4.524810 0.000000 5.329322 5.873557 7.188286 4.195425 3.582057 3.759441 2.592623 2.437793 4.114100 1.387352 3.597681 4.697917 4.907835 2.827857 5.329881 0.000000 4.517438 6.455323 6.699041 4.138443 3.623643 3.757995 2.589627 4.122625 2.437687 3.599090 1.387467 5.631835 3.751074 5.346009 2.828156 4.529929 0.000000 7.305373 5.489267 7.390689 4.723708 4.895487 3.848529 4.298206 2.405872 4.682537 2.786957 4.895426 4.775906 6.404527 1.406346 5.655894 2.433092 6.008554 0.000000 6.471776 6.395949 6.712063 4.666040 4.955237 3.850212 4.297715 4.686667 2.405404 4.888931 2.787376 6.098154 5.152645 5.664130 1.406542 5.993329 2.433192 6.642890 0.000000 6.650776 6.162800 7.810479 4.950639 4.669556 4.297518 3.849733 2.787269 4.888152 2.405628 4.687390 5.168881 6.104737 2.433100 5.991469 1.406385 5.668092 1.394021 6.783516 0.000000 5.710150 6.973143 7.156621 4.887069 4.723371 4.297446 3.847531 4.896101 2.786743 4.684936 2.405797 6.401390 4.761261 6.007025 2.433194 5.660332 1.406389 6.794548 1.393943 6.645915 0.000000 6.514241 1.379918 1.208524 3.114635 4.411422 3.962994 5.662579 5.026868 4.970392 5.846227 5.785692 2.432847 4.733562 5.608205 5.517574 7.013984 6.917649 6.824225 6.704097 7.437834 7.315260 0.000000 7.979696 2.334008 2.440196 4.391792 5.804463 4.901894 6.939411 5.978866 5.891630 6.990292 6.905521 3.707936 6.159403 6.337579 6.188020 8.141624 8.004336 7.598051 7.405243 8.403057 8.217626 1.487637 0.000000 4.451414 2.575841 2.529370 1.120013 2.208773 2.177436 3.243805 3.445272 2.634896 3.875992 3.164116 2.156396 2.492480 4.572997 3.429948 5.214528 4.223916 5.755269 4.427928 6.018332 4.753188 2.731825 3.976447 0.000000 2.976377 3.960096 4.401712 2.206140 1.118375 3.243311 2.176782 3.165518 3.878181 2.630800 3.443709 2.521360 2.168191 4.228414 5.217229 3.423172 4.569057 4.755241 6.018987 4.424710 5.752920 4.663565 6.084451 3.005670 0.000000 6.346419 2.720117 4.215605 2.211056 3.531578 1.108149 3.730641 2.198454 2.204894 3.421844 3.424265 2.763607 4.569659 2.767587 2.779834 4.620075 4.624993 4.161546 4.173426 4.905624 4.914344 3.606079 4.248355 2.546672 4.138131 0.000000 2.919524 5.880858 6.313009 3.532797 2.222648 3.731070 1.108792 3.421079 3.422697 2.197879 2.197070 4.598609 2.798417 4.619289 4.619465 2.766764 2.762974 4.904772 4.902828 4.160762 4.157147 6.581647 7.918173 4.148595 2.557822 4.839078 0.000000 4.694199 2.092080 2.517032 2.201456 2.714648 3.526815 4.126805 3.971764 4.651441 4.279380 4.903481 1.104848 3.337338 4.698884 5.745149 5.210114 6.145890 5.560368 6.842158 5.780972 7.010969 2.613641 3.998957 2.616571 2.417699 3.832520 4.826828 0.000000 5.617446 1.996898 3.729564 2.216992 3.011208 2.722911 3.868286 2.702740 4.160233 3.380772 4.621574 1.106479 4.237558 3.048377 5.283837 4.185019 5.998406 3.918433 6.528382 4.405745 6.825654 3.251983 4.306127 3.090525 2.743533 2.893486 4.732419 1.818944 0.000000 2.514912 4.234939 3.285580 2.718837 2.190404 4.141612 3.533957 4.906391 4.316041 4.646056 4.000530 3.327642 1.106289 6.146026 5.259124 5.729710 4.731473 7.002320 5.833354 6.826327 5.605000 4.137297 5.572309 2.441813 2.585186 4.831353 3.852751 2.919130 4.230391 0.000000 2.518303 5.003656 4.396704 2.878987 2.194836 3.757471 2.772580 4.573632 3.294949 4.177320 2.702417 4.124454 1.105620 5.946975 4.080603 5.334913 3.088571 6.810503 4.337413 6.555928 3.911206 5.053026 6.371112 2.558026 3.103234 4.586264 3.034565 4.150044 4.912424 1.792367 0.000000 7.643594 4.098537 6.175542 3.971124 4.820143 2.858301 4.614489 2.158988 3.963874 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4.926022 6.030641 7.744895 7.544426 6.816088 5.297246 6.737113 2.516595 7.599511 4.353319 8.444727 0.000000 7.435149 7.113979 8.925681 6.040547 5.648568 5.434367 4.793966 3.916773 6.008888 3.432539 5.713282 6.185589 7.057153 3.446738 7.120326 2.181500 6.617658 2.177759 7.863346 1.095745 7.642191 8.456616 9.421091 7.107813 5.292003 6.028351 4.922642 6.817672 5.316618 7.763233 7.561743 4.353183 7.595111 2.516924 6.741994 2.504516 8.800173 0.000000 6.295111 8.133263 8.373995 5.976713 5.696549 5.435599 4.794031 6.022677 3.917179 5.712926 3.432800 7.509713 5.582190 7.141428 3.447005 6.612746 2.181323 7.879055 2.177906 7.645757 1.095682 8.509403 9.411135 5.777429 6.699322 6.029123 4.927482 8.025943 7.945733 6.459168 4.672929 7.623312 4.352802 6.727084 2.517279 8.819929 2.504640 8.448451 0.000000 8.766631 3.143439 2.797934 5.344663 6.681618 5.982189 7.911116 6.929196 7.047511 7.913538 8.007146 4.431327 6.973986 7.189320 7.400300 8.994851 9.145645 8.371531 8.626299 9.198655 9.421689 2.146275 1.103840 5.002803 6.813435 5.360742 8.837838 4.445402 5.037155 6.304995 7.290509 6.687568 6.924685 9.822023 9.953146 8.797599 9.101344 10.155560 10.404043 0.000000 8.731959 2.434270 3.342433 4.705920 6.211779 4.892683 7.170415 5.758975 6.032362 6.936761 7.158555 3.927617 6.822096 5.827093 6.322292 7.991236 8.346944 7.054985 7.647799 8.040242 8.558944 2.170072 1.099188 4.548430 6.430060 4.069118 8.195295 4.385074 4.345582 6.412872 7.072435 5.170414 5.730780 8.927173 9.242258 7.403780 8.105916 9.008582 9.583769 1.800955 0.000000 8.495614 3.148260 2.803968 4.858451 6.315650 5.247895 7.370247 6.450498 6.043544 7.495320 7.139415 4.441478 6.541093 6.849698 6.115835 8.721247 8.141222 8.179636 7.265994 9.022124 8.194484 2.149108 1.103892 4.292488 6.729405 4.524095 8.354996 4.703288 5.203577 6.020315 6.598694 6.323497 5.530858 9.570775 9.039185 8.687968 7.609866 10.057137 9.128036 1.776035 1.803023 0.000000 0.2014711 0.1722936 0.1432734 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= 262 262 264 264 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15400 NPrTT= 77946 LenC2= 13989 LenP2D= 44864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 4.11D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 262 263 263 263 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -935.785106893694 -935.832275966765 -0.047169073071 -936.029194755626 -0.196918788861 -935.276905954001 0.752288801625 -936.073861627751 -0.796955673749 -936.148051709874 -0.074190082123 -936.149158082201 -0.001106372327 -936.149278632100 -0.000120549900 -936.149303983891 -0.000025351791 -936.149311404455 -0.000007420564 -936.149311461985 -0.000000057530 -936.149311475061 -0.000000013076 -936.149311476410 -0.000000001349 -936.149311476686 -0.000000000276 -936.149311476729 -0.000000000044 -936.149311477 15 9.235053118159e+02 -5.957246974798e+03 2.205703447858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488080. IVT= 238945 IEndB= 238945 NGot= 939524096 MDV= 279877382 LenX= 279877382 LenY= 279804580 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.50701542e-01 -3.88354187e-01 -1.18418819e+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 35 8 8 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 1 1 0.008572234 -0.000869830 0.016430368 -0.007680720 -0.015117927 -0.016217188 0.016178295 0.046121992 0.049564700 -0.001658368 0.006231710 0.000812367 -0.000412734 -0.004746018 0.004966990 0.001448646 -0.000481478 -0.004743194 0.004143317 -0.004904264 0.000349751 0.001411515 0.008852070 0.004977218 -0.005124286 -0.005147519 0.007422470 -0.002394326 0.010118412 -0.001045346 -0.009845290 -0.003168496 0.002503719 -0.001152210 -0.004942923 0.004490405 -0.012251248 0.011213310 -0.011524504 -0.003852471 -0.004025210 -0.004549436 -0.000145827 0.003367571 -0.006150353 0.003250968 -0.005272545 0.003682922 0.007028709 0.002151962 0.002043799 -0.006460475 -0.006764572 -0.008302691 -0.000765473 0.005429949 -0.011102960 0.005685959 -0.008945468 0.006335898 0.011617906 0.003299407 0.003611669 -0.013446363 -0.033323053 -0.037173610 -0.013888957 0.006209884 -0.014669262 0.000919201 -0.008055816 0.002645342 0.002834473 0.004931479 -0.003482953 0.002361730 0.000105754 0.002198410 -0.003671222 0.000759645 -0.002427657 0.002167856 0.000084279 0.001680378 0.006099004 0.001176699 0.005524244 0.001782755 -0.002337149 0.000894859 -0.000033335 -0.002726671 0.000864739 -0.003770650 0.001324804 -0.004407690 -0.004286215 0.000424682 -0.004321828 0.003517718 -0.000017860 0.004449498 0.002973132 -0.000948105 0.004527075 -0.001414484 -0.004445735 -0.002064282 0.002050319 0.002813927 -0.003791588 0.001025478 -0.004878748 0.000827094 0.004338191 0.002294320 -0.000788549 -0.000419837 0.001939965 0.002085376 0.002370506 -0.000551197 0.002990654 0.000896578 0.002818763 0.000883146 0.049564700 0.009449319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.160923694689 -936.160981378199 -0.000057683510 -936.160975783187 0.000005595012 -936.160982070549 -0.000006287362 -936.160982228026 -0.000000157477 -936.160982245952 -0.000000017927 -936.160982248840 -0.000000002888 -936.160982248916 -0.000000000075 -936.160982248953 -0.000000000037 -936.160982248930 0.000000000022 -936.160982249 10 9.225692108949e+02 -5.910496038277e+03 2.182852555595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488080. IVT= 238945 IEndB= 238945 NGot= 939524096 MDV= 279877382 LenX= 279877382 LenY= 279804580 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= 36315 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 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 -18.813092 -18.767232 -10.038029 -9.960569 -9.951977 -9.931510 -9.928245 -9.923638 -9.922239 -9.915207 -9.915082 -9.914945 -9.914611 -9.914373 -9.909141 -9.909079 -9.908882 -9.908798 -9.908678 -9.908472 -9.908280 -9.907909 -1.013370 -0.936329 -0.825781 -0.776464 -0.765902 -0.742259 -0.721369 -0.708588 -0.691423 -0.678219 -0.673005 -0.662375 -0.632269 -0.610982 -0.573396 -0.548884 -0.545886 -0.542028 -0.536966 -0.506468 -0.488001 -0.467688 -0.462875 -0.455602 -0.436825 -0.429329 -0.422985 -0.416617 -0.408000 -0.402670 -0.398617 -0.398014 -0.390093 -0.382199 -0.378216 -0.368833 -0.364639 -0.362788 -0.353558 -0.349850 -0.342063 -0.335112 -0.331195 -0.320206 -0.319783 -0.316237 -0.303835 -0.301347 -0.297234 -0.284964 -0.278417 -0.262134 -0.240755 -0.238457 -0.235272 -0.226888 -0.226649 -0.226572 -0.212252 -0.056127 -0.050334 -0.048374 -0.045541 -0.032091 -0.028936 0.034317 0.037613 0.046707 0.059298 0.082136 0.086514 0.092218 0.094455 0.100339 0.103553 0.106373 0.110253 0.114899 0.119525 0.124420 0.128827 0.132081 0.133659 0.135848 0.138522 0.141021 0.146280 0.151253 0.153815 0.162213 0.164259 0.172452 0.175948 0.178151 0.188908 0.191174 0.195508 0.196568 0.206095 0.215857 0.220120 0.227187 0.237517 0.242567 0.249917 0.252443 0.262426 0.271017 0.271975 0.275778 0.282338 0.286083 0.287914 0.302308 0.306580 0.310268 0.313946 0.317697 0.329178 0.333702 0.343223 0.345509 0.348844 0.353467 0.359822 0.361406 0.367619 0.368220 0.371782 0.375241 0.386883 0.393180 0.394436 0.397917 0.406014 0.410749 0.413373 0.418625 0.431062 0.434201 0.444096 0.450236 0.456359 0.459885 0.473238 0.477885 0.483813 0.487325 0.490807 0.491764 0.502707 0.509909 0.515212 0.527533 0.539781 0.543179 0.554711 0.567104 0.575023 0.583549 0.593668 0.599608 0.612475 0.619523 0.626583 0.627824 0.636151 0.652531 0.671484 0.682303 0.685217 0.700407 0.715723 0.723515 0.736880 0.756074 0.766511 0.771955 0.781920 0.831225 0.837452 0.860326 0.868498 0.883504 0.900969 0.921961 0.931705 0.933032 0.935936 0.939953 0.956483 0.962398 0.977172 1.013114 1.028003 1.038607 1.043003 1.052771 1.064927 1.078856 1.111805 1.120896 1.124873 1.130332 1.143428 1.144659 1.162182 1.200760 1.206222 1.223794 1.238297 1.270908 1.296449 1.307965 1.313140 1.323795 1.332677 1.400571 1.405945 1.488905 1.490393 1.635444 1.697719 1.743910 6.726129 22.295827 22.358807 22.410447 22.487954 22.542245 22.546595 22.573338 22.585405 22.593823 22.598046 22.641323 22.672194 22.678346 22.703293 22.708260 22.710681 22.714574 22.767977 22.805940 22.815821 41.502850 41.516149 29.115869 29.117194 15.958221 15.957634 15.957517 15.957927 15.957403 15.955451 15.955492 15.952633 15.954976 15.953012 15.952431 15.952692 15.954530 15.955487 15.954433 15.955851 15.956103 15.955193 15.955695 15.955007 2.482872 2.815092 1.346079 1.494539 1.291337 1.072741 1.483663 1.429680 1.419528 1.620415 1.642176 1.519776 1.582307 1.480186 1.565743 1.308365 1.392813 1.518392 1.441626 1.709130 1.402613 1.083079 1.088134 1.254784 1.212662 1.636118 1.356832 1.280408 1.351842 1.328505 1.350097 1.309813 1.263981 1.193669 1.313987 1.362121 1.222565 1.301452 1.349850 1.224032 1.406316 1.336102 1.399519 1.217915 1.080385 1.574085 1.450987 1.412658 1.447426 1.653343 1.458020 2.186299 0.787933 0.829833 2.316703 1.230592 1.209839 1.180191 1.262704 1.848626 1.668921 1.526715 1.395810 1.444965 1.495025 1.003895 0.414034 1.406893 0.520942 1.569685 1.169173 1.339863 1.302819 1.335978 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|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 1.21286 0.76733 1.25971 1.34682 1.04902 0.47367 0.55870 0.29162 0.03103 0.03022 0.02410 1.13244 0.85925 0.95469 0.89106 1.14000 1.09500 1.17232 0.35987 0.25805 0.39172 1.13253 0.85917 0.97531 0.85926 1.13805 1.16075 1.07819 0.39458 0.35915 0.29070 1.17437 0.81399 0.72504 0.58998 0.84739 0.91617 0.83948 0.02662 0.19907 0.01973 1.17438 0.81400 0.72389 0.58521 0.85592 0.87320 0.87059 0.05516 0.03230 0.12369 1.17426 0.81383 0.71182 0.75831 0.88732 0.86556 0.89292 0.12276 0.10336 0.24860 1.17426 0.81383 0.71284 0.75571 0.88140 0.86555 0.89873 0.20440 0.13263 0.12958 1.17436 0.81378 0.75145 0.39501 0.83435 0.90234 0.85998 0.05274 -0.10797 -0.06275 1.17436 0.81373 0.75200 0.39980 0.87696 0.81893 0.89794 -0.12247 0.10552 -0.12228 1.17436 0.81374 0.75220 0.40017 0.82808 0.91228 0.85354 0.03449 -0.11833 -0.04180 1.17436 0.81377 0.75155 0.39814 0.90852 0.81529 0.87214 -0.14173 0.10924 -0.09537 1.17443 0.81402 0.74545 0.66982 0.80847 0.94814 0.82402 0.08209 0.20365 0.14211 1.17449 0.81400 0.72714 0.86744 0.90364 0.91796 0.75370 0.28542 0.16191 0.16755 1.17437 0.81401 0.75018 0.56927 0.83817 0.91624 0.86518 0.24118 0.07628 0.23208 1.17437 0.81401 0.74972 0.57258 0.90430 0.81665 0.89901 0.16173 0.20028 0.19229 1.17437 0.81401 0.75014 0.57396 0.83607 0.91587 0.86741 0.23543 0.07515 0.23388 1.17437 0.81400 0.75035 0.57418 0.90469 0.81374 0.90073 0.15445 0.19831 0.18561 1.17441 0.81416 0.75414 0.53355 0.82478 0.92593 0.85249 0.15290 0.08609 0.11858 1.17442 0.81415 0.75437 0.53318 0.89038 0.81496 0.89738 0.01955 0.21096 0.12693 1.17442 0.81415 0.75437 0.53386 0.82127 0.93336 0.84819 0.14097 0.12811 0.08794 1.17441 0.81416 0.75416 0.53429 0.91268 0.81182 0.87886 0.14852 0.19146 0.01780 1.17470 0.81404 0.81461 0.22164 0.79141 0.77797 0.85133 0.10839 0.07445 0.06963 1.17417 0.81435 0.72765 0.71586 0.90284 0.95064 0.89387 0.18618 0.21978 0.17527 0.51513 0.19348 0.51537 0.20176 0.51435 0.22076 0.51368 0.20962 0.50977 0.24240 0.51340 0.22861 0.50998 0.18390 0.50894 0.18784 0.51617 0.23625 0.51656 0.23764 0.51600 0.23609 0.51556 0.23484 0.51596 0.25760 0.51594 0.25821 0.51587 0.25767 0.51585 0.25657 0.50238 0.24657 0.50642 0.24119 0.50273 0.25047 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 Br O O 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 H H -0.045090 -0.254414 -0.247687 -0.151830 -0.108356 -0.578737 -0.568913 0.386701 0.405510 0.391276 0.394082 -0.412196 -0.773258 -0.476968 -0.484936 -0.476303 -0.470452 -0.237035 -0.236296 -0.236630 -0.238157 0.301829 -0.760606 0.291392 0.282865 0.264888 0.276700 0.247829 0.257981 0.306126 0.303221 0.247583 0.245795 0.247911 0.249597 0.226442 0.225852 0.226457 0.227580 0.251053 0.252387 0.246806 0.00000 -4.92686368e-01 -4.42133021e-01 -1.25649448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2523 -1.1238 -3.1937 3.6098 -135.2640 -142.8668 -149.4445 2.2171 6.7221 -12.1902 7.2611 -0.3417 -6.9194 2.2171 6.7221 -12.1902 -60.6277 -122.5577 -182.4893 3.0587 1.7092 -65.5708 -31.0038 -30.4720 -68.6819 -4.4583 -3937.3844 -3184.6327 -3041.4655 169.5910 -50.7602 214.0979 -223.3684 -211.4812 -294.5280 -1287.1201 -1186.2749 -1038.2093 -205.1373 9.9308 60.3366 0 -936.1609822 3.654E-9 2.534E-5 5.3984407,-0.2540615,-5.1443792,1.6483913,4.9976919,-9.0631261 C01 [X(C20H19Br1O2)] -0.4926864 -0.442133 -1.2564945 @ 0.000000719 0.000005602 -0.000005564 -0.000016821 0.000044551 -0.000076877 -0.000023093 0.000089860 0.000041972 0.000022966 0.000011800 -0.000085001 -0.000010362 -0.000015042 0.000013514 -0.000006994 0.000058709 0.000024609 -0.000031447 -0.000018790 0.000028371 0.000002411 -0.000021118 0.000024121 -0.000014336 -0.000018425 -0.000013267 0.000016219 0.000018692 0.000008956 0.000005390 0.000019374 -0.000015558 -0.000022008 -0.000117589 0.000074107 0.000015222 -0.000021599 0.000011476 -0.000005827 0.000007447 -0.000010160 -0.000009165 -0.000011826 0.000000796 0.000012146 0.000010987 0.000000443 -0.000005899 -0.000004427 0.000010337 -0.000002866 -0.000008148 -0.000002294 0.000003323 0.000006734 -0.000011436 0.000006002 -0.000007441 0.000013544 0.000011250 0.000006925 -0.000007503 0.000045861 -0.000096194 -0.000015792 -0.000053605 0.000032093 -0.000013414 0.000002714 -0.000009819 0.000010612 0.000005495 0.000025040 -0.000004215 0.000003096 -0.000009781 -0.000003276 -0.000001609 0.000006324 -0.000001702 0.000024419 0.000013817 -0.000005200 0.000024115 0.000010343 0.000024249 0.000000275 0.000007828 0.000000660 -0.000004633 0.000011157 -0.000007262 -0.000013987 -0.000000627 -0.000005826 -0.000011907 0.000002635 -0.000018441 0.000009243 -0.000005239 0.000021135 0.000014731 0.000001528 0.000009736 -0.000003606 -0.000008236 -0.000000992 -0.000003069 0.000001398 -0.000015641 0.000006965 -0.000007430 0.000013307 0.000010040 0.000000509 0.000000110 -0.000008922 0.000014090 0.000000276 0.000002870 -0.000019238 -0.000000573 0.000004685 -0.000006473 -0.000012336 352.1167999999997 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290105 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H19BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.1167999999997 0 1 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9206.inp" -scrdir="/scratch/" chk=000290105-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 000290105 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 79 16 16 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 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 3 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 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 (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| 0.000227 0.000061 0.138627 0.026713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.254384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.9133173456 269 623 269 81 81 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 42 42 42 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 0 352.1167999999997 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465244 0.000000 6.050661 2.333899 0.000000 4.387935 2.497276 3.302247 0.000000 2.973319 3.882854 4.334907 1.579147 0.000000 5.448156 3.090602 4.472120 1.580500 2.577527 0.000000 3.483369 4.946965 5.741137 2.572437 1.579971 2.620690 0.000000 5.680134 3.843866 5.548232 2.506876 2.890167 1.525777 2.462194 0.000000 5.270798 4.404771 5.305090 2.472026 2.926045 1.526722 2.461716 2.467612 0.000000 4.772112 4.786785 6.154102 2.922024 2.474350 2.459684 1.527092 1.421875 2.843845 0.000000 4.264825 5.239580 5.922723 2.883053 2.505421 2.460848 1.526518 2.853125 1.422324 2.468659 0.000000 5.131247 1.493920 2.750341 1.536405 2.552301 2.600071 3.732705 3.103984 3.874614 3.683476 4.343245 0.000000 2.041064 4.650384 4.300867 2.527584 1.531078 3.715954 2.606621 4.338848 3.668825 3.878664 3.096721 3.472739 0.000000 6.959180 4.241440 6.301451 3.653507 4.182641 2.620789 3.785682 1.407567 3.655611 2.454761 4.178679 3.801364 5.671682 0.000000 6.328023 5.160441 5.896081 3.608066 4.228391 2.621305 3.784824 3.655437 1.407180 4.166948 2.454707 4.949302 4.704446 4.612621 0.000000 5.426785 5.853653 7.340950 4.225546 3.610134 3.782995 2.621006 2.454082 4.166368 1.407324 3.656236 4.724045 4.960415 2.843628 5.410813 0.000000 4.567259 6.536661 6.972843 4.173579 3.648545 3.784416 2.621304 4.179966 2.454692 3.658874 1.407720 5.674241 3.793135 5.429810 2.843682 4.616514 0.000000 7.425131 5.421267 7.471387 4.763377 4.941316 3.889674 4.341509 2.439237 4.757325 2.821897 4.972106 4.819868 6.462745 1.417757 5.761493 2.456219 6.114837 0.000000 6.535859 6.478723 6.956224 4.706070 4.992461 3.890428 4.340893 4.763245 2.439133 4.963831 2.821860 6.155072 5.190416 5.770528 1.417837 6.099135 2.456020 6.772048 0.000000 6.759438 6.122416 7.929269 4.992949 4.711230 4.339249 3.890398 2.821048 4.961466 2.439152 4.762650 5.209845 6.164686 2.455783 6.096745 1.417759 5.772652 1.414357 6.913468 0.000000 5.759447 7.069383 7.434600 4.932833 4.759230 4.340541 3.890463 4.973295 2.821513 4.760595 2.439527 6.458458 4.804603 6.114172 2.455988 5.765492 1.417760 6.924728 1.414295 6.773996 0.000000 6.745677 1.402340 1.252879 3.220129 4.547049 4.044101 5.787266 5.057402 5.095301 5.909906 5.931765 2.454444 4.893792 5.585885 5.648982 7.064113 7.095633 6.801340 6.866979 7.453688 7.504603 0.000000 8.231770 2.403837 2.466764 4.518338 5.957663 5.002149 7.076147 6.024687 6.030628 7.066827 7.062890 3.786737 6.336916 6.323573 6.333293 8.202064 8.193210 7.577372 7.579550 8.425355 8.419077 1.512491 0.000000 4.514905 2.671386 2.765273 1.107173 2.207082 2.182666 3.247771 3.449670 2.638021 3.880193 3.169280 2.151338 2.482644 4.591664 3.441020 5.233995 4.243193 5.785257 4.452321 6.050277 4.783798 2.905687 4.165091 0.000000 3.042312 4.003273 4.564868 2.209807 1.107430 3.252276 2.179563 3.175789 3.883190 2.637905 3.447308 2.520117 2.158305 4.253506 5.236456 3.440661 4.586360 4.793470 6.049667 4.457065 5.780975 4.763016 6.207965 2.993832 0.000000 6.422250 2.728988 4.331903 2.216089 3.540638 1.103059 3.723693 2.201682 2.202105 3.421371 3.422267 2.812999 4.574827 2.793741 2.793844 4.638952 4.639989 4.198504 4.198780 4.944359 4.945165 3.652844 4.322207 2.546939 4.145993 0.000000 2.991308 5.909924 6.531202 3.535836 2.214381 3.723017 1.102412 3.421750 3.423241 2.200722 2.203097 4.595994 2.833870 4.639063 4.640923 2.791028 2.795784 4.943511 4.946661 4.196018 4.200527 6.702062 8.051566 4.141575 2.541492 4.825963 0.000000 4.751857 2.120849 2.431022 2.188119 2.737882 3.559024 4.176121 4.043891 4.659135 4.358923 4.922909 1.105129 3.281070 4.793492 5.742563 5.317172 6.166833 5.683080 6.844234 5.910157 7.025064 2.570984 4.021454 2.541089 2.487270 3.854321 4.863443 0.000000 5.537117 2.060553 3.752405 2.197554 2.907516 2.804727 3.796591 2.743336 4.216034 3.334787 4.615963 1.102098 4.114921 3.138772 5.385495 4.128058 6.005958 3.972694 6.620055 4.399694 6.880274 3.287893 4.435706 3.081593 2.589807 3.044807 4.617370 1.814473 0.000000 2.544048 4.348896 3.542186 2.745538 2.199846 4.187042 3.572219 4.938468 4.368824 4.673319 4.051170 3.304218 1.100901 6.184826 5.322819 5.758159 4.793472 7.044742 5.910259 6.862338 5.679925 4.338047 5.796524 2.485515 2.556204 4.871845 3.869501 2.824008 4.102693 0.000000 2.551813 5.094823 4.651917 2.889980 2.202375 3.786056 2.821967 4.617865 3.326432 4.228066 2.746497 4.112867 1.101197 6.007603 4.111874 5.403317 3.139817 6.888548 4.383386 6.634708 3.962770 5.236304 6.571950 2.556852 3.092380 4.601163 3.075949 4.081074 4.830676 1.811961 0.000000 7.749389 4.002966 6.208318 3.989980 4.850163 2.883080 4.639080 2.177066 4.016940 3.449908 4.832389 3.965716 6.276086 1.096314 4.743835 3.939941 6.078240 2.186659 6.008915 3.450140 6.579652 5.319563 5.811412 4.791358 4.981325 2.613511 5.579217 5.024257 3.375227 6.672338 6.561633 0.000000 7.194463 4.974449 5.808747 3.955046 4.895014 2.884411 4.638935 4.012444 2.177352 4.818552 3.450371 5.084080 5.425633 4.736571 1.096363 6.055614 3.940045 5.991704 2.186038 6.555687 3.449861 5.396610 5.832201 3.712718 5.848419 2.614477 5.581185 5.945615 5.531798 5.892107 4.893330 4.610764 0.000000 5.142028 6.696744 7.978607 4.889177 3.952754 4.636478 2.882652 3.449420 4.818610 2.176935 4.013748 5.445754 5.098950 3.939889 6.056774 1.096263 4.741879 3.450254 6.559680 2.186384 5.997518 7.836734 9.060723 5.842802 3.706182 5.578881 2.610163 5.883616 4.911238 5.957950 5.554192 5.036202 6.817750 0.000000 4.214705 7.296135 7.632411 4.839464 3.981994 4.637529 2.882785 4.834484 3.449823 4.021235 2.176909 6.282240 3.962771 6.079875 3.939957 4.749759 1.096278 6.582557 3.450342 6.013458 2.186768 7.858148 9.046486 4.968317 4.782861 5.579683 2.615208 6.653816 6.564987 5.020847 3.382977 6.843277 5.036320 4.618447 0.000000 8.485284 6.022799 8.196196 5.702683 5.986452 4.793828 5.436670 3.432841 5.709072 3.917631 6.020980 5.597612 7.514401 2.181752 6.607554 3.447143 7.141210 1.095755 7.642377 2.177902 7.877838 7.419213 8.045162 6.705598 5.789129 4.925963 6.027386 6.466549 4.683373 8.047184 7.953431 2.517691 6.719765 4.353156 7.625520 0.000000 7.519501 7.210102 7.612129 5.644082 6.040186 4.794428 5.436050 5.714050 3.432638 6.011412 3.917604 7.044544 6.164257 6.615501 2.181785 7.122941 3.446927 7.640133 1.095766 7.863452 2.177738 7.496118 8.049461 5.288089 7.107472 4.926022 6.030641 7.744895 7.544425 6.816088 5.297246 6.737113 2.516595 7.599511 4.353318 8.444727 0.000000 7.435150 7.113979 8.925681 6.040547 5.648568 5.434367 4.793966 3.916773 6.008888 3.432539 5.713283 6.185589 7.057153 3.446738 7.120326 2.181500 6.617658 2.177759 7.863346 1.095745 7.642190 8.456616 9.421090 7.107813 5.292003 6.028351 4.922642 6.817672 5.316618 7.763232 7.561743 4.353183 7.595112 2.516924 6.741994 2.504516 8.800173 0.000000 6.295111 8.133263 8.373995 5.976712 5.696549 5.435600 4.794031 6.022677 3.917180 5.712926 3.432799 7.509714 5.582190 7.141428 3.447005 6.612746 2.181324 7.879055 2.177907 7.645758 1.095683 8.509403 9.411134 5.777429 6.699322 6.029123 4.927483 8.025943 7.945733 6.459168 4.672929 7.623312 4.352803 6.727084 2.517279 8.819929 2.504640 8.448451 0.000000 8.766632 3.143439 2.797935 5.344664 6.681619 5.982189 7.911117 6.929197 7.047511 7.913539 8.007147 4.431327 6.973987 7.189321 7.400301 8.994852 9.145646 8.371532 8.626299 9.198655 9.421689 2.146276 1.103841 5.002803 6.813436 5.360743 8.837838 4.445402 5.037156 6.304996 7.290509 6.687568 6.924685 9.822024 9.953146 8.797599 9.101345 10.155561 10.404043 0.000000 8.731959 2.434270 3.342434 4.705920 6.211779 4.892682 7.170415 5.758976 6.032362 6.936761 7.158556 3.927617 6.822096 5.827094 6.322292 7.991236 8.346945 7.054985 7.647799 8.040242 8.558944 2.170072 1.099188 4.548430 6.430060 4.069118 8.195294 4.385074 4.345582 6.412872 7.072435 5.170414 5.730780 8.927174 9.242258 7.403780 8.105917 9.008582 9.583769 1.800955 0.000000 8.495614 3.148259 2.803968 4.858451 6.315650 5.247894 7.370247 6.450498 6.043544 7.495320 7.139415 4.441478 6.541093 6.849697 6.115834 8.721246 8.141221 8.179636 7.265993 9.022124 8.194483 2.149108 1.103892 4.292488 6.729405 4.524095 8.354996 4.703288 5.203577 6.020315 6.598693 6.323497 5.530857 9.570775 9.039184 8.687968 7.609866 10.057137 9.128036 1.776036 1.803023 0.000000 C20H19BrO2 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 0 352.1167999999997 AuxInfo=1/0/N:23,20,21,18,19,16,17,14,15,13,12,22,10,11,8,9,5,4,7,6,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:42BrOO1CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s8;s7s9;s2s4;s1s5;s8;s9;s10;s11;s14;s15;s16s18;s17s19;s2s3;s22;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014711 0.1722936 0.1432734 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= 15400 NPrTT= 77946 LenC2= 13989 LenP2D= 44864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 4.11D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 262 262 262 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -935.811264349060 -935.806619943281 0.004644405778 -935.999938036081 -0.193318092799 -935.477288603163 0.522649432918 -936.115925652075 -0.638637048913 -936.158381728333 -0.042456076258 -936.160821808727 -0.002440080395 -936.160909204090 -0.000087395362 -936.160929932192 -0.000020728102 -936.160934957991 -0.000005025799 -936.160934998512 -0.000000040521 -936.160935021146 -0.000000022634 -936.160935024562 -0.000000003416 -936.160935024667 -0.000000000105 -936.160935024730 -0.000000000063 -936.160935025 15 9.225693863969e+02 -5.910496596530e+03 2.182852957763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488524. IVT= 239389 IEndB= 239389 NGot= 939524096 MDV= 279876938 LenX= 279876938 LenY= 279804136 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523403 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669261717. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 127 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.26D+02 7.72D+00. AX will form 127 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.46D+02 2.94D+00. 126 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.29D-01 6.38D-02. 126 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.52D-04 1.10D-03. 89 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.38D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 5.16D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.14D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.643 -14.422 198.032 -8.031 -18.828 227.223 481.287 -50.314 326.582 -40.042 -41.312 404.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5610.500S 2018-04-12T17:38:35.000+02:00 -18.81308 -18.76724 -10.03803 -9.96056 -9.95198 -9.93151 -9.92825 -9.92364 -9.92223 -9.91519 -9.91508 -9.91494 -9.91461 -9.91437 -9.90913 -9.90908 -9.90888 -9.90879 -9.90868 -9.90847 -9.90828 -9.90791 -1.01337 -0.93633 -0.82578 -0.77646 -0.76590 -0.74225 -0.72137 -0.70859 -0.69142 -0.67822 -0.67300 -0.66237 -0.63227 -0.61098 -0.57339 -0.54888 -0.54588 -0.54203 -0.53696 -0.50646 -0.48800 -0.46769 -0.46287 -0.45560 -0.43682 -0.42933 -0.42298 -0.41662 -0.40800 -0.40267 -0.39862 -0.39801 -0.39009 -0.38220 -0.37821 -0.36883 -0.36463 -0.36279 -0.35356 -0.34985 -0.34206 -0.33511 -0.33119 -0.32020 -0.31978 -0.31623 -0.30383 -0.30134 -0.29723 -0.28496 -0.27842 -0.26213 -0.24075 -0.23844 -0.23528 -0.22689 -0.22665 -0.22657 -0.21225 -0.05613 -0.05033 -0.04837 -0.04554 -0.03209 -0.02894 0.03434 0.03762 0.04673 0.05929 0.08213 0.08653 0.09223 0.09446 0.10035 0.10355 0.10638 0.11026 0.11490 0.11953 0.12443 0.12883 0.13209 0.13367 0.13585 0.13853 0.14102 0.14629 0.15126 0.15382 0.16222 0.16427 0.17246 0.17596 0.17816 0.18891 0.19118 0.19553 0.19658 0.20609 0.21586 0.22014 0.22720 0.23754 0.24257 0.24992 0.25245 0.26244 0.27105 0.27198 0.27580 0.28236 0.28608 0.28795 0.30233 0.30659 0.31028 0.31397 0.31771 0.32918 0.33372 0.34323 0.34552 0.34885 0.35348 0.35982 0.36137 0.36761 0.36823 0.37177 0.37524 0.38689 0.39321 0.39445 0.39793 0.40600 0.41073 0.41340 0.41862 0.43106 0.43421 0.44411 0.45019 0.45635 0.45988 0.47325 0.47788 0.48382 0.48732 0.49080 0.49179 0.50274 0.50990 0.51523 0.52765 0.53978 0.54317 0.55471 0.56712 0.57501 0.58352 0.59368 0.59961 0.61247 0.61953 0.62659 0.62782 0.63614 0.65254 0.67151 0.68232 0.68520 0.70041 0.71571 0.72352 0.73688 0.75609 0.76654 0.77197 0.78191 0.83123 0.83746 0.86034 0.86848 0.88350 0.90098 0.92197 0.93174 0.93305 0.93597 0.93995 0.95650 0.96240 0.97720 1.01311 1.02800 1.03862 1.04302 1.05277 1.06493 1.07886 1.11180 1.12090 1.12488 1.13036 1.14344 1.14468 1.16219 1.20077 1.20624 1.22381 1.23831 1.27095 1.29645 1.30800 1.31317 1.32379 1.33271 1.40060 1.40596 1.48891 1.49038 1.63546 1.69774 1.74393 6.72612 22.29583 22.35880 22.41045 22.48796 22.54225 22.54660 22.57334 22.58541 22.59383 22.59804 22.64133 22.67219 22.67835 22.70330 22.70826 22.71069 22.71458 22.76798 22.80594 22.81583 41.50286 41.51614 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 Br O O 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 H H -0.045092 -0.254390 -0.247704 -0.151910 -0.108766 -0.578812 -0.568409 0.386658 0.405536 0.391350 0.394067 -0.412064 -0.773151 -0.476910 -0.485021 -0.476463 -0.470392 -0.237178 -0.236300 -0.236578 -0.238171 0.301805 -0.760596 0.291387 0.282929 0.264900 0.276675 0.247816 0.257951 0.306126 0.303206 0.247586 0.245805 0.247903 0.249574 0.226501 0.225866 0.226428 0.227584 0.251059 0.252376 0.246818 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 Br O O C C C C C C C C C C C C C C C C C C C C -0.045092 -0.254390 -0.247704 0.139477 0.174163 -0.313912 -0.291734 0.386658 0.405536 0.391350 0.394067 0.093703 -0.163819 -0.229324 -0.239216 -0.228561 -0.220817 -0.010676 -0.010433 -0.010151 -0.010588 0.301805 -0.010342 0.00000 -1.09370158e+00 8.62896474e-01 2.77270284e-01 2.50642788e+02 -1.44218784e+01 1.98032366e+02 -8.03072250e+00 -1.88282802e+01 2.27223169e+02 -27.4535 -7.4182 -5.3243 -0.0007 -0.0004 0.0003 2.6542 20.3593 31.9895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.2126 20.2560 31.9442 41.2912 52.6462 61.9723 71.8294 96.5837 132.6955 141.5840 144.0315 171.9056 207.2560 237.7123 265.5114 309.3643 334.2382 347.3658 368.5750 391.1915 411.8099 439.0137 456.2323 469.6314 501.8868 508.4889 550.5213 578.6781 595.9568 600.4454 618.0480 625.8974 641.4368 646.1138 698.0680 755.6436 756.2762 760.8459 772.8475 781.2694 785.1812 796.0006 835.1975 855.0996 864.6656 881.4411 897.5803 911.6557 932.4714 945.7446 947.5601 967.2078 986.4510 986.7828 996.9946 1008.0272 1023.8125 1024.6582 1046.6218 1054.5363 1058.5921 1084.2702 1100.5668 1119.9230 1141.9270 1171.0111 1171.7101 1173.0512 1177.0510 1191.5812 1199.3945 1202.1177 1210.3756 1220.0517 1222.7576 1234.1668 1237.3538 1258.6511 1287.1374 1298.9786 1312.8405 1335.2901 1338.5978 1343.5929 1366.2203 1383.8817 1392.9352 1395.8689 1438.1283 1444.6993 1445.5967 1451.7894 1455.9548 1457.3010 1464.2011 1480.8858 1593.1595 1598.7262 1612.7740 1621.0669 1642.9728 2999.6094 3007.0943 3008.6614 3020.6118 3048.3294 3056.7421 3062.8849 3096.3381 3100.7062 3120.5021 3120.8458 3126.9456 3127.2049 3133.7590 3139.9024 3140.8271 3141.1297 3160.8474 3161.3237 1.0409 6.3024 7.2413 6.7345 6.2160 5.0205 5.0055 5.0795 4.4780 4.7723 3.9175 3.9883 6.5173 3.9033 4.8418 2.6458 3.9683 4.0450 4.3008 4.2093 3.2364 3.6024 3.7240 3.9399 4.8345 4.4043 3.6187 3.4013 4.4875 4.0133 3.8352 4.8509 5.7409 4.9850 4.7947 1.6475 2.8875 1.6584 2.9403 3.7328 3.7114 2.6074 2.3817 2.6233 1.8326 1.4844 3.3026 2.8155 3.7362 1.4190 1.4440 3.0259 1.3216 1.3216 1.9826 2.4564 2.2310 2.3307 1.6414 3.1258 2.2435 2.5149 2.1804 1.6699 1.3792 1.0771 1.0729 2.9646 2.0250 3.3909 1.3666 1.3637 1.4101 1.7153 1.5051 1.5090 1.6461 1.4509 1.3724 1.3469 1.3138 1.3851 1.3965 1.3166 1.3169 1.2305 7.0781 5.8657 1.1034 2.0996 1.1699 2.4122 1.0751 1.0462 2.3312 2.8491 6.1563 7.1088 6.9629 7.1551 9.7274 1.0844 1.0827 1.0366 1.0604 1.0566 1.0870 1.0879 1.0971 1.1065 1.0860 1.0857 1.0896 1.0896 1.1108 1.1012 1.0941 1.0941 1.1003 1.1003 0.0005 0.0015 0.0044 0.0068 0.0102 0.0114 0.0152 0.0279 0.0465 0.0564 0.0479 0.0694 0.1649 0.1300 0.2011 0.1492 0.2612 0.2876 0.3442 0.3795 0.3234 0.4091 0.4567 0.5120 0.7175 0.6710 0.6462 0.6711 0.9390 0.8525 0.8631 1.1196 1.3917 1.2261 1.3766 0.5542 0.9730 0.5656 1.0347 1.3424 1.3481 0.9734 0.9788 1.1301 0.8073 0.6795 1.5677 1.3787 1.9141 0.7478 0.7639 1.6678 0.7577 0.7582 1.1611 1.4706 1.3778 1.4418 1.0594 2.0480 1.4812 1.7420 1.5560 1.2340 1.0596 0.8702 0.8679 2.4035 1.6530 2.8367 1.1583 1.1611 1.2171 1.5043 1.3258 1.3542 1.4849 1.3543 1.3396 1.3391 1.3342 1.4551 1.4743 1.4004 1.4482 1.3884 8.0915 6.7338 1.3445 2.5819 1.4404 2.9955 1.3427 1.3091 2.9447 3.6814 9.2064 10.7052 10.6705 11.0782 15.4706 5.7489 5.7681 5.5284 5.7004 5.7848 5.9841 6.0133 6.1973 6.2681 6.2303 6.2302 6.2768 6.2782 6.4271 6.3966 6.3590 6.3603 6.4770 6.4786 1.1478 0.1535 0.2531 0.9627 1.7879 1.2388 1.1694 0.4909 2.7069 0.3000 1.4119 2.7839 1.5287 1.1147 2.9098 8.3595 0.7082 1.9448 0.0480 3.6218 10.6770 1.4953 13.9558 2.7823 11.5069 4.5888 24.1692 7.1809 16.6950 6.5380 23.5243 10.2883 0.6245 10.6454 4.8573 16.9115 10.2182 113.2726 7.9394 4.2165 2.9299 2.1808 1.3508 0.9411 0.1612 0.7722 1.7828 0.2103 45.6578 1.2109 0.5777 35.1802 0.0148 0.1052 54.5650 14.3024 7.9412 4.6527 14.7083 15.5620 18.9890 0.1579 5.9948 3.9999 2.7642 0.1001 0.0871 7.8212 6.1264 362.2020 2.0128 7.7031 3.9440 6.6071 5.4383 10.7931 16.9224 40.4852 23.9565 3.4625 0.3083 1.5278 0.3584 0.2402 1.5730 53.7477 0.0435 0.4179 10.8025 16.2118 8.8668 0.0406 14.8186 17.2212 36.2847 7.8932 1.3529 0.0181 0.1005 0.1318 156.4738 10.3474 10.8094 2.6407 24.0224 8.2303 24.8357 3.1372 6.0160 6.0337 1.5099 5.1567 3.6735 1.7537 2.8420 7.7760 1.6471 52.0182 52.4700 20.1535 35 8 8 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 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 0.00 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