Gaussian 09 GINC-KIMIK2065 CBGUSER 000292985 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 410.08839999999975 0 1 AuxInfo=1/0/N:26,25,24,23,21,20,18,22,13,14,19,17,11,12,10,15,16,1,9,6,7,8,5,4,3,2/E:(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:40BrOOOOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s10;s11;s10;s9s11;s3s12;s2s6s12;s4s15;s14s17;s5s13;s13;s19;s1s20;s21s22;s3;s4;s5;s10;s18;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30167.inp" -scrdir="/scratch/" chk=000292985.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292985 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 79 16 16 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 22 10 16 15 24 17 25 19 26 16 9 9 14 11 13 27 12 14 15 16 19 20 18 17 18 28 21 22 29 23 30 23 31 32 33 34 35 36 37 38 39 40 1.9056 1.4788 1.3933 1.345 1.4584 1.3784 1.4535 1.3685 1.4514 1.2024 1.2185 1.22 1.4736 1.5183 1.4978 1.1212 1.4253 1.3814 1.3935 1.4843 1.4195 1.3991 1.4236 1.4546 1.3795 1.0992 1.4052 1.3963 1.0933 1.3939 1.0867 1.3993 1.093 1.0969 1.0963 1.0957 1.0963 1.092 1.0978 1.0934 1.0992 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 17 19 7 7 8 2 2 2 11 11 13 10 10 12 11 11 15 10 10 19 9 9 11 3 3 12 2 2 6 4 4 15 14 14 17 5 5 13 13 13 22 19 19 23 1 1 20 21 21 22 3 3 3 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 24 25 26 8 14 14 11 13 27 13 27 27 12 14 14 15 16 16 19 20 20 11 18 18 12 17 17 6 12 12 15 18 18 17 28 28 13 21 21 22 29 29 23 30 30 20 23 23 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.1456 120.8753 116.221 118.3258 124.9326 117.469 117.592 103.5892 107.5134 104.6307 114.6711 112.7752 112.5654 109.0968 129.4964 121.4068 120.2862 107.5093 132.1839 119.8144 121.6943 118.4796 122.7086 118.1121 119.1779 129.9872 112.2805 117.7299 118.392 108.4867 133.1161 122.9533 115.5068 121.2251 120.1238 119.7037 120.1697 113.7547 124.9836 121.2571 119.9289 119.6663 120.4048 119.2699 121.0159 119.7136 119.2641 119.3444 121.3915 119.6479 119.7955 120.5564 101.2116 110.2073 110.2928 111.6559 112.0073 111.069 110.0703 110.5596 101.3176 111.9355 111.1153 111.3654 110.2313 101.3466 110.2504 111.0781 112.4929 110.9015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 24 24 15 15 15 25 25 17 17 17 26 26 19 19 19 7 7 8 8 2 2 13 13 27 27 2 2 11 11 27 27 10 10 14 14 10 10 12 12 11 11 16 16 11 11 15 15 10 10 20 20 10 10 19 19 9 9 11 11 3 3 12 12 4 4 15 15 5 5 13 13 13 13 29 29 19 19 30 30 1 1 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 16 16 15 15 24 24 24 17 17 25 25 25 19 19 26 26 26 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 13 27 6 12 12 17 32 33 34 15 18 35 36 37 13 21 38 39 40 11 18 11 18 12 14 12 14 12 14 19 20 19 20 19 20 15 16 15 16 9 18 9 18 3 17 3 17 2 6 2 6 5 21 5 21 22 29 22 29 17 28 17 28 4 18 4 18 14 28 14 28 23 30 23 30 1 23 1 23 22 31 22 31 21 31 21 31 4.1047 -117.6701 122.4455 177.9354 -2.7895 1.4325 -179.1541 179.0934 60.8093 -62.1828 -55.1157 131.264 69.3033 -54.8775 -173.034 -173.3435 7.4373 -64.7653 177.532 60.0236 164.7816 -15.6586 -16.0892 163.4705 -3.934 176.1901 112.9206 -66.9553 -116.4739 63.6502 -103.7428 74.9994 141.6702 -39.5877 10.9627 -170.2952 -179.0158 2.4387 0.872 -177.6735 -3.0564 177.3884 177.081 -2.4743 -179.8146 0.7986 -1.6868 178.9264 0.1536 179.2801 -178.1512 0.9752 1.4607 -179.2876 -177.3217 1.93 179.6887 -0.3311 -1.553 178.4273 -177.1808 2.2134 2.3949 -178.2109 6.3891 179.6543 -174.1186 -0.8534 173.002 -6.3894 -0.7384 179.8702 178.0307 -1.6771 -1.1333 179.1589 -179.5297 0.4214 0.4901 -179.5587 -0.0442 -179.9033 179.6674 -0.1916 -179.6467 0.2113 0.4022 -179.7398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 16836 NPrTT= 86893 LenC2= 14539 LenP2D= 45614. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 1.81D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00528 0.00765 0.00862 0.01002 0.01062 0.01277 0.01372 0.01510 0.01559 0.01595 0.01665 0.01850 0.01894 0.01945 0.01984 0.02058 0.02081 0.02096 0.02111 0.02116 0.02124 0.02140 0.02200 0.02263 0.03117 0.03289 0.04273 0.05451 0.06303 0.09017 0.09199 0.09944 0.10005 0.10244 0.10626 0.10674 0.10727 0.15744 0.15836 0.15978 0.15986 0.15997 0.15999 0.16001 0.16003 0.16014 0.16033 0.16057 0.16257 0.16508 0.16735 0.18136 0.21637 0.22322 0.22581 0.22911 0.23828 0.24166 0.24608 0.24794 0.24856 0.24965 0.24988 0.25000 0.25014 0.25041 0.25152 0.25386 0.26523 0.27236 0.30087 0.30978 0.31273 0.31808 0.32641 0.32808 0.33766 0.33790 0.33807 0.33948 0.34039 0.34131 0.34292 0.34372 0.34416 0.34429 0.34478 0.34561 0.34642 0.35213 0.37199 0.37663 0.37732 0.38236 0.40412 0.40649 0.41772 0.43396 0.44236 0.45024 0.45496 0.45840 0.46188 0.46961 0.47474 0.50513 0.51136 0.53715 0.60265 0.76495 0.95374 0.98517 1.01843 RFO step: Lambda=-4.17390212D-08. 1 2 3 0.00105355 0.00000137 0.00000000 0.00000115 0.00000003 0.00000003 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 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 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 3.71000 2.85986 2.66554 2.60599 2.81121 2.63526 2.80284 2.63704 2.77047 2.35587 2.44053 2.44932 2.77787 2.87029 2.86816 2.08199 2.67680 2.65894 2.69717 2.83174 2.69194 2.66667 2.67115 2.72738 2.65455 2.06478 2.67425 2.65977 2.06841 2.66866 2.06563 2.65982 2.06662 2.07793 2.08766 2.07693 2.08022 2.09020 2.07804 2.09157 2.07734 2.09046 1.93310 2.12146 2.07075 2.06335 2.16412 2.06754 2.05146 1.79802 1.89815 1.85671 2.02683 1.96565 1.90696 1.92139 2.27496 2.08628 2.11840 1.88849 2.27538 2.08919 2.11100 2.08258 2.11943 2.06764 2.09609 2.22558 2.00461 2.05297 2.11362 1.88111 2.28791 2.14914 2.03005 2.09732 2.10771 2.09410 2.08082 2.02008 2.16660 2.09650 2.09438 2.09095 2.09785 2.09702 2.11195 2.07422 2.08304 2.08718 2.11296 2.08284 2.09528 2.10506 1.81444 1.91283 1.92814 1.92590 1.95717 1.92261 1.93795 1.91911 1.82306 1.92733 1.93505 1.91891 1.94002 1.83258 1.93636 1.91446 1.92193 1.91659 0.04488 -2.11533 2.11576 3.04072 -0.06911 0.57485 -2.55867 2.83508 0.77635 -1.34527 -0.95412 2.31143 1.10863 -1.02963 -3.08788 -3.04943 0.09529 -1.11843 3.09592 1.02642 2.99566 -0.15256 -0.15715 2.97781 -0.00193 -3.10680 2.07066 -1.03421 -1.99514 1.18318 -1.80719 1.30327 2.45899 -0.71373 0.21272 -2.96000 -3.13863 -0.03852 -0.02920 3.07090 -0.10721 3.04111 3.07402 -0.06084 -3.01709 0.11623 0.17623 -2.97363 0.06676 -3.03874 -3.12132 0.05636 -0.01242 3.12618 -3.12339 0.01522 -3.11986 0.01896 -0.00929 3.12953 -3.07507 0.03054 0.05998 -3.11759 0.00495 3.01800 -3.12941 -0.11636 3.05231 -0.05358 0.03075 -3.07513 3.12736 -0.01538 -0.01098 3.12946 -3.13986 -0.00093 0.00452 -3.13973 0.00074 -3.14076 -3.13973 0.00196 -3.13900 0.00249 0.00526 -3.13643 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00008 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00004 0.00002 0.00001 0.00006 0.00009 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00014 0.00017 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00011 0.00004 -0.00014 0.00005 -0.00007 -0.00005 -0.00002 0.00006 -0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00010 -0.00009 0.00010 -0.00001 0.00010 -0.00005 -0.00006 0.00003 0.00001 -0.00004 0.00007 -0.00007 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0.00002 0.00004 -0.00008 -0.00077 -0.00044 0.00026 0.00024 0.00019 0.00060 0.00056 0.00076 0.00078 0.00078 0.00064 0.00066 -0.00054 -0.00053 -0.00056 0.00008 -0.00005 -0.00008 -0.00021 0.00006 0.00015 0.00002 0.00012 0.00008 0.00017 -0.00007 -0.00008 -0.00004 -0.00005 -0.00010 -0.00011 -0.00003 -0.00011 -0.00011 -0.00019 -0.00022 -0.00008 -0.00011 0.00002 0.00050 0.00016 0.00060 0.00026 0.00012 -0.00002 0.00003 -0.00011 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00006 0.00002 0.00005 0.00014 0.00019 0.00001 0.00006 -0.00046 -0.00042 -0.00016 -0.00012 0.00009 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00005 0.00005 0.00004 -0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00012 0.00020 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00008 0.00003 -0.00010 0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00004 0.00006 -0.00002 0.00003 0.00003 -0.00006 -0.00006 0.00010 -0.00005 0.00008 0.00000 -0.00009 0.00008 -0.00005 -0.00003 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00009 0.00000 -0.00004 -0.00002 0.00012 0.00000 0.00010 -0.00005 -0.00009 0.00006 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00009 0.00015 0.00018 -0.00026 -0.00018 -0.00072 -0.00022 0.00080 0.00088 0.00080 0.00167 0.00161 0.00164 0.00169 0.00167 0.00143 0.00150 -0.00118 -0.00115 -0.00118 -0.00003 -0.00008 -0.00008 -0.00013 0.00004 0.00031 0.00009 0.00036 -0.00003 0.00024 -0.00029 -0.00022 -0.00030 -0.00023 -0.00025 -0.00018 0.00010 -0.00015 -0.00014 -0.00038 -0.00041 -0.00036 -0.00012 -0.00007 0.00082 0.00032 0.00113 0.00062 0.00020 0.00029 -0.00007 0.00002 0.00016 0.00010 0.00009 0.00002 -0.00008 -0.00007 -0.00001 0.00000 0.00014 0.00017 0.00009 0.00011 -0.00079 -0.00074 -0.00035 -0.00029 0.00016 0.00013 0.00010 0.00007 -0.00009 -0.00004 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00001 3.71000 2.85985 2.66558 2.60589 2.81120 2.63526 2.80283 2.63703 2.77050 2.35590 2.44054 2.44936 2.77781 2.87034 2.86820 2.08195 2.67676 2.65893 2.69719 2.83172 2.69197 2.66666 2.67120 2.72743 2.65451 2.06478 2.67426 2.65980 2.06842 2.66866 2.06564 2.65985 2.06662 2.07793 2.08769 2.07695 2.08020 2.09021 2.07805 2.09158 2.07735 2.09046 1.93307 2.12133 2.07095 2.06330 2.16413 2.06755 2.05144 1.79803 1.89822 1.85674 2.02673 1.96572 1.90689 1.92137 2.27495 2.08631 2.11842 1.88851 2.27533 2.08915 2.11106 2.08256 2.11947 2.06767 2.09603 2.22552 2.00471 2.05293 2.11371 1.88111 2.28782 2.14923 2.02999 2.09729 2.10777 2.09404 2.08083 2.02013 2.16654 2.09651 2.09441 2.09096 2.09781 2.09702 2.11191 2.07425 2.08305 2.08719 2.11294 2.08285 2.09529 2.10505 1.81447 1.91274 1.92813 1.92586 1.95715 1.92273 1.93795 1.91921 1.82301 1.92723 1.93510 1.91891 1.94001 1.83260 1.93635 1.91443 1.92194 1.91661 0.04497 -2.11518 2.11594 3.04046 -0.06929 0.57413 -2.55889 2.83589 0.77723 -1.34447 -0.95245 2.31304 1.11027 -1.02794 -3.08621 -3.04800 0.09679 -1.11961 3.09476 1.02523 2.99563 -0.15265 -0.15723 2.97769 -0.00189 -3.10649 2.07076 -1.03384 -1.99517 1.18342 -1.80748 1.30305 2.45869 -0.71396 0.21247 -2.96018 -3.13853 -0.03867 -0.02934 3.07052 -0.10763 3.04075 3.07390 -0.06090 -3.01627 0.11655 0.17736 -2.97301 0.06697 -3.03845 -3.12139 0.05638 -0.01226 3.12628 -3.12330 0.01524 -3.11994 0.01888 -0.00929 3.12953 -3.07493 0.03071 0.06007 -3.11747 0.00416 3.01726 -3.12976 -0.11666 3.05247 -0.05345 0.03085 -3.07506 3.12727 -0.01542 -0.01100 3.12949 -3.13984 -0.00094 0.00453 -3.13975 0.00073 -3.14075 -3.13978 0.00192 -3.13901 0.00248 0.00529 -3.13642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006597 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047893e-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 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 22 10 16 15 24 17 25 19 26 16 9 9 14 11 13 27 12 14 15 16 19 20 18 17 18 28 21 22 29 23 30 23 31 32 33 34 35 36 37 38 39 40 1.9632 1.5134 1.4105 1.379 1.4876 1.3945 1.4832 1.3955 1.4661 1.2467 1.2915 1.2961 1.47 1.5189 1.5178 1.1017 1.4165 1.407 1.4273 1.4985 1.4245 1.4111 1.4135 1.4433 1.4047 1.0926 1.4152 1.4075 1.0946 1.4122 1.0931 1.4075 1.0936 1.0996 1.1047 1.0991 1.1008 1.1061 1.0997 1.1068 1.0993 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 15 17 19 7 7 8 2 2 2 11 11 13 10 10 12 11 11 15 10 10 19 9 9 11 3 3 12 2 2 6 4 4 15 14 14 17 5 5 13 13 13 22 19 19 23 1 1 20 21 21 22 3 3 3 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 24 25 26 8 14 14 11 13 27 13 27 27 12 14 14 15 16 16 19 20 20 11 18 18 12 17 17 6 12 12 15 18 18 17 28 28 13 21 21 22 29 29 23 30 30 20 23 23 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.7585 121.5505 118.6454 118.2211 123.9947 118.4616 117.5403 103.0188 108.7559 106.3816 116.1288 112.6236 109.2609 110.0873 130.3456 119.5353 121.3754 108.2025 130.3696 119.702 120.9514 119.3229 121.4346 118.4671 120.0972 127.5163 114.8555 117.6267 121.1017 107.7795 131.0875 123.1369 116.313 120.1677 120.7631 119.9829 119.2224 115.742 124.1371 120.1206 119.9993 119.8025 120.1981 120.1502 121.0056 118.8442 119.3496 119.5865 121.0638 119.3381 120.051 120.6109 103.9596 109.5971 110.474 110.3462 112.1374 110.1577 111.0366 109.9571 104.4538 110.4277 110.87 109.9456 111.1552 104.9991 110.9455 109.6903 110.1183 109.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 24 24 15 15 15 25 25 17 17 17 26 26 19 19 19 7 7 8 8 2 2 13 13 27 27 2 2 11 11 27 27 10 10 14 14 10 10 12 12 11 11 16 16 11 11 15 15 10 10 20 20 10 10 19 19 9 9 11 11 3 3 12 12 4 4 15 15 5 5 13 13 13 13 29 29 19 19 30 30 1 1 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 16 16 15 15 24 24 24 17 17 25 25 25 19 19 26 26 26 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 13 27 6 12 12 17 32 33 34 15 18 35 36 37 13 21 38 39 40 11 18 11 18 12 14 12 14 12 14 19 20 19 20 19 20 15 16 15 16 9 18 9 18 3 17 3 17 2 6 2 6 5 21 5 21 22 29 22 29 17 28 17 28 4 18 4 18 14 28 14 28 23 30 23 30 1 23 1 23 22 31 22 31 21 31 21 2.5714 -121.1993 121.2241 174.2202 -3.9599 32.9363 -146.6011 162.4383 44.4816 -77.0782 -54.6671 132.4351 63.52 -58.9933 -176.9226 -174.7193 5.4596 -64.0812 177.3829 58.8093 171.6386 -8.7412 -9.004 170.6162 -0.1105 -178.0063 118.6402 -59.2557 -114.313 67.7912 -103.5441 74.672 140.89 -40.8938 12.1881 -169.5957 -179.8301 -2.207 -1.6732 175.9499 -6.1429 174.243 176.1285 -3.4856 -172.8666 6.6596 10.0975 -170.3763 3.8253 -174.1071 -178.8385 3.2291 -0.7116 179.1171 -178.957 0.8718 -178.7549 1.0861 -0.532 179.3089 -176.1887 1.7501 3.4367 -178.6245 0.2838 172.9187 -179.3021 -6.6671 174.8843 -3.0699 1.762 -176.1923 179.1844 -0.8812 -0.6292 179.3051 -179.9005 -0.0531 0.2592 -179.8934 0.0424 -179.952 -179.8934 0.1123 -179.8514 0.1429 0.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 410.08839999999975 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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 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 1.21235 0.79256 1.35786 1.30580 1.01055 0.51910 0.50156 0.22839 0.02911 0.01908 0.01174 1.13245 0.85915 0.95738 0.90473 1.06910 1.11084 1.23080 0.22856 0.29318 0.41809 1.13224 0.85940 0.94194 0.88506 1.14276 1.07272 1.24928 0.31426 0.22585 0.42698 1.13229 0.85941 0.94213 0.90280 1.06122 1.19637 1.19060 0.23292 0.38168 0.36064 1.13226 0.85940 0.94078 0.89580 1.10897 1.26800 1.08090 0.27884 0.43066 0.27042 1.13242 0.85921 0.97078 0.84410 1.25339 1.08635 1.08132 0.38147 0.23716 0.35862 1.13259 0.85893 0.98208 0.90555 1.29844 1.02788 1.02544 0.40479 0.25489 0.28233 1.13259 0.85892 0.97986 0.91642 1.03312 1.27808 1.04230 0.24586 0.40029 0.29051 1.15948 0.83052 0.89932 0.56194 1.00569 1.00444 0.97813 0.18845 0.18777 0.16469 1.17436 0.81382 0.73677 0.70434 0.89540 0.75418 0.93354 0.01639 0.09402 0.22373 1.17431 0.81367 0.75106 0.43227 0.90019 0.90753 0.80458 -0.08998 -0.03721 0.12155 1.17417 0.81386 0.73662 0.48257 0.90813 0.89456 0.86871 -0.15140 0.02937 0.23241 1.17428 0.81388 0.75319 0.36170 0.89329 0.83406 0.90098 -0.18562 0.17233 -0.14855 1.17426 0.81374 0.75165 0.43499 0.85450 0.86750 0.89411 -0.05868 -0.05762 0.09682 1.17437 0.81372 0.77304 0.31464 0.84647 0.87733 0.83587 0.03994 0.05589 0.16991 1.17448 0.81382 0.80072 0.18160 0.81353 0.89311 0.79935 0.10442 0.10181 0.15340 1.17435 0.81387 0.76532 0.33860 0.81976 0.90533 0.83963 -0.05474 -0.00756 0.19060 1.17433 0.81391 0.75061 0.60035 0.89321 0.93797 0.80118 0.24344 0.20233 0.18588 1.17439 0.81380 0.77518 0.33986 0.96337 0.80785 0.78521 -0.00848 0.16314 0.01320 1.17432 0.81388 0.75148 0.54193 0.94532 0.79454 0.89965 0.17794 0.18056 -0.01440 1.17427 0.81407 0.74757 0.51600 0.93557 0.82133 0.90297 0.15483 0.24308 0.03927 1.17440 0.81399 0.74028 0.68613 0.94434 0.83913 0.79440 0.07160 0.23472 -0.02320 1.17437 0.81402 0.75450 0.53192 0.92452 0.78610 0.91401 0.03279 0.17919 0.07091 1.17437 0.81417 0.75809 0.69225 0.99206 0.70649 0.93847 0.18530 0.06924 0.17527 1.17433 0.81427 0.75103 0.68444 0.89161 0.90781 0.84961 0.16379 0.16058 0.12714 1.17433 0.81426 0.75211 0.68632 0.74706 0.95337 0.94922 0.07976 0.16942 0.20761 0.49476 0.18529 0.49915 0.19418 0.51415 0.22778 0.51686 0.23027 0.51306 0.23786 0.51591 0.26000 0.51127 0.22960 0.51168 0.23402 0.51062 0.22615 0.51849 0.26321 0.51524 0.24871 0.51681 0.25820 0.51288 0.23852 0.51512 0.25145 0.5992 0.6344 -0.0051 0.8727 -118.3908 -180.3654 -159.3403 6.4957 -13.9342 -8.0505 34.3080 -27.6665 -6.6415 6.4957 -13.9342 -8.0505 -28.1015 38.9422 116.9956 40.9359 36.3333 47.1397 24.1585 -17.4707 31.7535 9.3861 -6442.1573 -2886.2333 -2601.9553 443.0612 -375.5935 210.3800 25.5559 -194.1431 68.3237 -1727.8845 -1537.5392 -928.2680 51.0000 -59.8230 78.4899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.08839999999975 AuxInfo=1/0/N:26,25,24,23,21,20,18,22,13,14,19,17,11,12,10,15,16,1,9,6,7,8,5,4,3,2/E:(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:40BrOOOOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s10;s11;s10;s9s11;s3s12;s2s6s12;s4s15;s14s17;s5s13;s13;s19;s1s20;s21s22;s3;s4;s5;s10;s18;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.865752 0.000000 7.793406 4.567743 0.000000 7.946482 6.098258 2.786479 0.000000 6.168423 3.616142 7.685999 8.291082 0.000000 6.819348 2.315289 3.326544 5.698585 5.928139 0.000000 6.559400 5.827561 6.363458 4.952498 5.464838 7.208777 0.000000 6.100059 4.298848 6.422638 5.990037 3.214275 6.194806 2.284659 0.000000 6.070456 4.572277 5.685270 4.849149 4.363992 6.090004 1.291474 1.296124 0.000000 5.463236 1.513373 4.919975 5.734591 2.783347 3.586187 4.436844 2.793447 3.161125 0.000000 5.697592 2.373388 3.783088 4.229197 4.122345 3.581653 3.657305 2.809614 2.509587 1.518894 0.000000 6.174822 2.350736 2.517172 3.760027 5.181687 2.501036 4.813268 4.217566 3.797980 2.406533 1.416502 0.000000 4.249946 2.463942 5.991822 6.576486 2.388152 4.511897 4.576333 2.895462 3.437872 1.517764 2.577039 3.537461 0.000000 5.940635 3.763182 4.223157 3.688119 4.752344 4.863841 2.374499 2.367000 1.469984 2.655937 1.407050 2.439527 3.333433 0.000000 6.870612 3.748422 1.379033 2.495620 6.520168 3.246155 5.052173 5.063317 4.320556 3.766380 2.479681 1.427279 4.809911 2.853453 0.000000 6.225092 1.410545 3.244010 5.131575 4.940777 1.246674 6.012018 4.950571 4.863611 2.406891 2.361793 1.498491 3.467808 3.694436 2.655790 0.000000 6.975522 4.755070 2.378640 1.394521 6.922457 4.641756 4.171938 4.807396 3.776744 4.340722 2.838553 2.455722 5.213593 2.449997 1.443267 3.901856 0.000000 6.553147 4.750646 3.674689 2.377945 6.162653 5.284413 2.767229 3.634143 2.477840 3.906135 2.443874 2.815165 4.607202 1.413511 2.468589 4.289630 1.404725 0.000000 4.775855 3.429324 7.342199 7.864123 1.395459 5.648010 5.145031 3.151832 4.090168 2.544685 3.791537 4.845720 1.424514 4.394667 6.150315 4.660102 6.503826 5.754840 0.000000 2.923034 3.170941 5.944067 6.408384 3.686959 4.691100 4.812837 3.705647 3.883557 2.549119 3.051466 3.767024 1.411140 3.629369 4.826189 3.792896 5.143679 4.637232 2.447337 0.000000 4.248664 4.627412 8.429957 8.824512 2.483219 6.709122 5.830693 4.090562 4.973115 3.846633 4.964312 5.996954 2.460723 5.420454 7.240810 5.803430 7.509518 6.709141 1.415155 2.825817 0.000000 1.963248 4.427971 7.242950 7.558087 4.205677 5.918597 5.540042 4.524695 4.801857 3.838790 4.418973 5.159452 2.440999 4.818179 6.153684 5.125198 6.368174 5.779388 2.812616 1.407492 2.433761 0.000000 2.926456 5.039013 8.389928 8.692402 3.754959 6.828474 6.013214 4.697021 5.286839 4.356903 5.222425 6.130678 2.839362 5.602191 7.245709 6.000675 7.454361 6.723329 2.450409 2.450831 1.412196 1.407518 0.000000 8.672942 4.592179 1.487629 4.145504 7.937557 2.922901 7.431598 7.148022 6.608748 5.291886 4.460954 3.104871 6.506399 5.183218 2.502330 3.246704 3.705986 4.880443 7.767001 6.644496 8.937883 7.977362 9.033428 0.000000 8.066005 6.749617 2.904594 1.483201 9.264407 5.942869 6.155152 7.169783 6.045871 6.604062 5.171345 4.458959 7.330125 4.825446 3.116645 5.627314 2.475412 3.596520 8.695927 6.932230 9.561598 7.995118 9.252473 4.263912 0.000000 7.045339 5.020072 9.133609 9.650125 1.466070 7.313308 6.369144 4.159356 5.418740 4.244542 5.540810 6.635477 3.734485 6.038560 7.959911 6.373050 8.301279 7.450237 2.455916 4.901183 2.887771 5.116743 4.299112 9.352778 10.668400 0.000000 6.351319 2.108228 5.563913 6.305388 2.267704 4.239334 4.555172 2.603359 3.276302 1.101741 2.192790 3.133544 2.149570 3.082689 4.431745 3.115059 4.940824 4.393536 2.605695 3.437816 4.015772 4.587158 4.829103 5.795762 7.320181 3.633354 0.000000 7.011240 5.784310 4.532857 2.574103 6.824694 6.372432 2.431625 3.962570 2.682819 4.817456 3.432802 3.907785 5.375967 2.176123 3.454656 5.379899 2.160030 1.092633 6.415055 5.352623 7.268782 6.352749 7.244670 5.794222 3.809469 8.014953 5.220131 0.000000 3.018907 3.157756 5.082053 5.582406 4.560090 4.171984 4.829295 4.112905 3.961406 2.758363 2.775946 3.175973 2.173638 3.352184 4.042582 3.351248 4.382571 4.092225 3.441072 1.094554 3.920350 2.174597 3.440242 5.886122 5.966130 5.866990 3.806250 4.861928 0.000000 5.089125 5.496166 9.449671 9.822122 2.769970 7.637362 6.519910 4.716952 5.727899 4.731554 5.911993 6.984100 3.457937 6.325279 8.251743 6.748982 8.505324 7.645833 2.188871 3.918770 1.093082 3.418241 2.162990 9.907909 10.608479 2.579613 4.712113 8.156457 5.013269 0.000000 3.032086 6.094684 9.378610 9.605157 4.652536 7.814079 6.802855 5.622460 6.199675 5.450505 6.285651 7.178698 3.932960 6.593054 8.251813 7.039289 8.412423 7.661811 3.441290 3.442167 2.176473 2.178231 1.093606 10.051057 10.106526 4.954485 5.901434 8.113192 4.343386 2.487201 0.000000 9.538830 5.684104 2.052165 4.419504 9.032456 3.892790 8.244574 8.135017 7.515581 6.379945 5.482730 4.139987 7.580137 6.083135 3.321753 4.328329 4.311968 5.597156 8.856680 7.655697 10.013720 8.965484 10.065079 1.099596 4.302245 10.444787 6.875304 6.409490 6.842092 10.993697 11.067388 0.000000 9.069151 4.416984 2.129772 4.396847 7.543766 3.128805 7.208278 6.786835 6.342611 5.040031 4.282175 3.090141 6.403832 5.008371 2.715516 3.247429 3.847447 4.839261 7.560693 6.770158 8.826380 8.153268 9.090337 1.104740 4.838043 8.906085 5.344368 5.748218 6.145398 9.736462 10.147158 1.809500 0.000000 8.268484 4.159174 2.136532 4.916707 7.693518 2.119742 7.829468 7.310194 6.900066 5.118839 4.544186 3.150756 6.228252 5.489531 2.937178 2.811499 4.304924 5.390336 7.467762 6.317216 8.582963 7.598058 8.643169 1.099064 4.928693 9.104958 5.696131 6.382724 5.581711 9.548468 9.635406 1.824244 1.806991 0.000000 8.296382 6.504587 2.253409 2.140986 9.354193 5.353257 6.842562 7.568971 6.550739 6.605587 5.265549 4.292046 7.427232 5.203732 2.926387 5.250037 2.814001 4.139188 8.823729 7.067096 9.743927 8.189713 9.464980 3.447284 1.100803 10.793638 7.336657 4.572006 6.070152 10.803382 10.349301 3.352234 4.170002 4.083978 0.000000 7.256671 6.746973 3.430435 2.131480 9.145755 6.056783 6.030873 7.086639 5.962398 6.549814 5.180244 4.582790 7.057713 4.812374 3.424864 5.708452 2.768546 3.668134 8.426974 6.466285 9.156152 7.397308 8.701084 4.854483 1.106087 10.539337 7.370299 3.848842 5.464291 10.217084 9.483559 5.008615 5.508784 5.332188 1.812493 0.000000 8.996920 7.797089 3.810102 2.055071 10.221303 6.976562 6.720544 7.953713 6.771230 7.600814 6.132992 5.477957 8.340162 5.652253 4.107936 6.675946 3.334773 4.323295 9.682176 7.952896 10.542562 8.984920 10.230883 5.051975 1.099652 11.602539 8.262875 4.309015 7.003010 11.576439 11.065324 4.914236 5.575853 5.807350 1.812037 1.806239 0.000000 7.057036 5.355937 9.699405 10.400465 2.132047 7.575397 7.297398 5.106107 6.323850 4.815310 6.218406 7.206659 4.143183 6.844097 8.581332 6.755413 9.028101 8.254812 2.800968 5.169992 2.880357 5.198484 4.236654 9.854536 11.329379 1.106813 4.337742 8.872372 6.179003 2.353086 4.751519 10.951598 9.465154 9.493495 11.398091 11.149341 12.304093 0.000000 8.042179 5.313205 9.339721 9.907441 2.047431 7.553233 6.716417 4.490193 5.759401 4.608412 5.858528 6.905996 4.432076 6.362545 8.208659 6.635376 8.577635 7.753740 3.325371 5.717164 3.957256 6.091553 5.363410 9.445401 11.002284 1.099283 3.783678 8.319235 6.604609 3.673770 6.049856 10.518745 8.882815 9.247987 11.097037 10.978082 11.908273 1.803707 0.000000 6.999077 5.726080 9.588873 9.805256 2.128995 8.040359 6.042286 4.003266 5.269956 4.732438 5.864677 7.089194 4.063499 6.124035 8.338526 7.018498 8.501199 7.507872 2.760601 5.091105 2.875974 5.142203 4.212666 9.951200 10.857860 1.106226 4.183114 7.938761 6.089539 2.408310 4.746740 11.036853 9.526386 9.772084 11.090291 10.677839 11.750259 1.814125 1.804582 0.000000 0.2027118 0.1128213 0.1002304 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= 280 281 281 281 281 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16836 NPrTT= 86893 LenC2= 14436 LenP2D= 45137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 2.01D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1248.76392294018 -1248.80224566717 -0.038322726989 -1246.49111243562 2.311133231553 -1249.01356760934 -2.522455173721 -1249.12823367633 -0.114666066986 -1248.91258948795 0.215644188373 -1249.20714381064 -0.294554322686 -1249.23092499966 -0.023781189023 -1249.23468430518 -0.003759305521 -1249.23560964668 -0.000925341498 -1249.23567222496 -0.000062578278 -1249.23568124684 -0.000009021882 -1249.23568197477 -0.000000727933 -1249.23568301631 -0.000001041536 -1249.23568505803 -0.000002041721 -1249.23568694290 -0.000001884869 -1249.23568709354 -0.000000150638 -1249.23568710108 -0.000000007539 -1249.23568710229 -0.000000001211 -1249.23568710232 -0.000000000037 -1249.23568710271 -0.000000000390 -1249.23568710 21 1.236440902188e+03 -7.648815660878e+03 2.797035732522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 272661 IEndB= 272661 NGot= 402653184 MDV= 402480974 LenX= 402480974 LenY= 402397012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.35756336e-01 2.49595863e-01 -1.99258052e-03 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 35 8 8 8 8 8 8 8 7 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 0.004316104 0.007936573 -0.019852732 -0.007121601 0.002100580 0.004549682 0.010335557 0.004364616 0.002922901 -0.001174510 -0.003752511 0.004502946 0.001077929 -0.003424826 0.009989213 0.030399827 0.059747528 0.019403548 0.012775392 -0.075343067 -0.062731824 -0.078149499 0.015926028 0.060487850 0.054969245 0.051584888 0.001082719 0.000465065 -0.011537310 0.014613308 -0.003932409 0.010962855 0.011314032 -0.018714257 -0.005995566 0.000765884 -0.011336473 -0.004692020 -0.003829648 0.017319141 -0.003794608 -0.009544314 0.003645077 -0.025868476 -0.016043573 -0.024924385 -0.035611302 -0.009214689 -0.002460937 0.005512676 0.009181865 -0.020481277 -0.011917014 0.001399440 0.009777240 0.001690894 -0.002879757 0.008918708 -0.000330603 0.000440236 -0.002773695 -0.002702054 0.007327320 -0.003164934 -0.000883438 0.004502400 -0.005891459 0.003015768 -0.009959247 0.015422966 0.004788810 -0.001010597 0.019407346 -0.005697811 -0.000568535 0.010093630 -0.002639452 0.010780655 -0.000043100 0.003011555 -0.014285518 0.000605308 0.004061702 0.002645205 0.000670584 -0.000300863 -0.001387922 -0.004211778 -0.000621911 0.000765839 0.000010772 0.000260269 -0.000969908 0.001846887 0.006997912 0.002632535 0.000802328 0.002904630 0.000727195 0.000653392 0.003105147 0.001113828 0.002068688 0.002411129 -0.003924552 -0.003235784 0.003108357 -0.007839074 0.003887860 0.004118368 -0.006568364 -0.007934805 0.003914236 0.000831570 -0.008207147 -0.001718134 0.001591631 -0.005710997 -0.004693556 -0.002961548 0.078149499 0.017891424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.26863574437 -1249.26865574005 -0.000019995674 -1249.26865528195 0.000000458092 -1249.26865570874 -0.000000426789 -1249.26865586250 -0.000000153760 -1249.26865589000 -0.000000027496 -1249.26865589375 -0.000000003748 -1249.26865589396 -0.000000000212 -1249.26865589399 -0.000000000034 -1249.26865589397 0.000000000018 -1249.26865589 10 1.234863092749e+03 -7.580558859634e+03 2.764034583777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 272661 IEndB= 272661 NGot= 402653184 MDV= 402480974 LenX= 402480974 LenY= 402397012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830835 -18.816884 -18.810173 -18.807150 -18.805490 -18.804658 -18.774164 -14.216652 -10.047958 -10.020601 -10.002223 -9.993349 -9.990742 -9.985780 -9.970915 -9.966514 -9.964644 -9.963410 -9.962566 -9.955663 -9.949723 -9.940541 -9.932920 -9.932130 -9.927969 -1.114146 -1.020966 -1.009604 -0.988134 -0.979215 -0.958843 -0.953822 -0.837384 -0.811246 -0.762570 -0.759931 -0.745687 -0.723389 -0.692155 -0.691240 -0.673022 -0.652910 -0.640894 -0.626151 -0.606218 -0.574113 -0.562746 -0.549397 -0.526888 -0.503745 -0.498469 -0.491952 -0.486502 -0.477175 -0.475834 -0.466447 -0.455381 -0.443281 -0.439478 -0.433283 -0.426207 -0.425208 -0.420549 -0.418864 -0.415402 -0.400845 -0.395914 -0.391975 -0.387829 -0.384628 -0.376491 -0.366900 -0.360911 -0.351263 -0.336755 -0.330405 -0.327470 -0.319046 -0.312358 -0.300509 -0.297045 -0.277590 -0.271828 -0.266878 -0.265442 -0.259521 -0.257999 -0.257171 -0.248339 -0.242586 -0.239671 -0.223029 -0.204653 -0.143523 -0.105651 -0.068986 -0.062764 -0.049646 -0.046476 -0.015905 0.001400 0.026924 0.034401 0.037210 0.040514 0.051479 0.052934 0.056707 0.070283 0.080695 0.088231 0.094876 0.101463 0.106212 0.112980 0.116073 0.121784 0.129334 0.138727 0.142581 0.144183 0.151325 0.157354 0.160525 0.162830 0.164313 0.166337 0.168772 0.177604 0.180215 0.185872 0.192472 0.199185 0.200102 0.209046 0.217213 0.219218 0.220927 0.225049 0.231704 0.242574 0.244878 0.259444 0.264611 0.271332 0.275084 0.279818 0.282326 0.286496 0.288252 0.297927 0.304214 0.310175 0.313829 0.319998 0.326159 0.335868 0.340310 0.342386 0.346804 0.354215 0.360566 0.369241 0.370925 0.375221 0.380005 0.387818 0.389323 0.393629 0.397906 0.407925 0.412898 0.419914 0.425585 0.431627 0.440970 0.441717 0.449016 0.459235 0.462655 0.477983 0.480108 0.491555 0.498235 0.510557 0.527210 0.535571 0.541309 0.548860 0.553827 0.575540 0.582051 0.593333 0.603211 0.613259 0.615390 0.631846 0.640088 0.645226 0.664240 0.689868 0.693811 0.706671 0.724628 0.728024 0.742235 0.748953 0.766364 0.782205 0.791405 0.801244 0.811416 0.825240 0.828510 0.837252 0.845406 0.853299 0.868776 0.877246 0.881184 0.892059 0.904338 0.915938 0.922902 0.937303 0.948053 0.962307 0.979032 0.992652 1.004163 1.023837 1.027336 1.037591 1.042423 1.053506 1.055514 1.062631 1.078466 1.088544 1.097409 1.104224 1.124102 1.136836 1.146680 1.162570 1.173973 1.174268 1.209704 1.244774 1.261812 1.306926 1.323146 1.345060 1.394446 1.420205 1.501848 1.593547 1.666022 1.722385 1.741537 1.778514 1.790117 1.812118 7.654940 22.230468 22.338383 22.473027 22.497787 22.501471 22.506606 22.523713 22.541172 22.562688 22.578750 22.624075 22.660392 22.672337 22.680990 22.697933 22.768785 22.781108 31.349399 41.455295 41.498009 41.524582 41.539403 41.549717 41.557702 41.571728 29.116267 29.115334 29.116100 29.117049 29.116385 29.116715 29.116617 22.046592 15.955918 15.955380 15.955599 15.956773 15.952396 15.955339 15.951693 15.956720 15.951760 15.958185 15.957967 15.958422 15.952527 15.953593 15.954773 15.953168 15.954079 2.488882 2.427706 2.512738 2.537325 2.598643 2.807789 2.710813 1.690650 1.446326 1.471889 1.600606 1.586702 1.602795 1.548161 1.783913 1.732800 1.759202 1.668282 1.851096 1.622789 1.635694 1.798198 1.583280 2.066011 1.520947 1.560609 1.942272 1.864686 1.579875 1.691000 1.573149 1.976219 1.422134 1.752874 1.559205 1.289817 1.330372 1.262683 1.302420 1.605458 1.487319 1.390876 1.404152 1.647753 1.810791 1.595960 1.276673 1.131903 1.401213 1.442403 1.878752 2.182769 1.621444 1.324771 2.121409 2.012482 2.128890 2.214474 2.200338 2.310717 1.154792 1.116710 1.625369 1.956255 2.390178 2.127186 2.007716 1.606889 2.485784 1.936239 1.609503 1.955871 1.443380 1.646718 2.160068 2.092286 1.936422 2.240886 1.352919 1.026746 1.540067 1.414251 0.800716 1.911725 1.202955 1.860889 1.777773 1.747628 1.735689 1.707346 1.542638 2.099129 1.355310 1.714727 1.934202 1.619781 1.802213 1.408012 1.351323 1.452189 1.007751 1.838766 1.381493 1.979804 1.507450 1.837972 1.717867 2.092920 1.431879 1.780347 1.561020 2.018474 1.541512 1.322718 1.519572 2.104170 1.540239 1.736168 1.619859 1.389448 1.798566 2.026531 1.708150 1.771560 2.084871 1.380658 2.034183 1.594535 1.972106 1.680805 1.665795 1.751405 2.160728 1.714227 2.091936 1.894478 1.968878 1.734888 2.172251 1.954776 2.026909 2.182528 1.955606 1.831589 1.856032 1.963324 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57.391108 80.066770 105.850249 105.847441 105.841697 105.841527 105.839720 105.839807 105.838255 1.234863092749D+03 PT15651.600S 2018-04-24T11:37:14.000+02:00 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 Br O O O O O O O N 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 0.011909 -0.204265 -0.250488 -0.260040 -0.266026 -0.204822 -0.172927 -0.177960 0.019576 -0.346540 0.222031 0.010987 0.430461 0.228713 0.098838 0.163769 0.214846 -0.603227 0.172491 -0.265228 -0.348960 -0.275789 -0.182320 -0.505728 -0.524608 -0.533446 0.319954 0.306669 0.258063 0.252867 0.249078 0.224096 0.259138 0.254301 0.263223 0.218296 0.236054 0.224988 0.248597 0.233430 0.00000 -18.80466 -18.77416 -14.21665 -10.04796 -10.02060 -10.00222 -9.99335 -9.99074 -9.98578 -9.97092 -9.96651 -9.96464 -9.96341 -9.96257 -9.95566 -9.94972 -9.94054 -9.93292 -9.93213 -9.92797 -1.11415 -1.02097 -1.00960 -0.98813 -0.97921 -0.95884 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-0.09153 -0.34471 -0.16572 0.02525 -0.12822 0.33941 0.09459 0.09727 -0.18518 -0.37594 -0.08712 0.10326 -0.03188 -0.13435 -0.13465 0.12974 -0.14980 0.03934 0.15042 0.06699 -0.02104 0.02587 -0.00970 -0.14340 0.13272 0.44042 0.01402 0.00369 0.00464 -0.00976 0.01092 -0.17028 -0.00598 -0.04600 0.01422 0.01543 0.00359 0.00885 -0.00739 -0.00975 0.01711 -0.02261 0.00095 0.00150 0.00075 0.00370 0.00614 -0.00135 0.00151 0.02936 0.03705 -0.02523 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.21401 0.78647 1.36326 1.32880 0.96770 0.53370 0.53081 0.21093 0.02944 0.02028 0.01084 1.13250 0.85913 0.96012 0.91231 1.06243 1.08841 1.23509 0.24373 0.29189 0.42930 1.13228 0.85942 0.94072 0.89871 1.12650 1.17551 1.13670 0.31676 0.32773 0.35137 1.13231 0.85942 0.94204 0.90616 1.06021 1.19328 1.17801 0.24888 0.39161 0.36158 1.13230 0.85939 0.94167 0.90658 1.10681 1.28016 1.05057 0.29232 0.44719 0.25978 1.13252 0.85914 0.97552 0.86180 1.22821 1.08668 1.06398 0.39559 0.24812 0.38158 1.13276 0.85881 0.99169 0.92885 1.29972 0.96089 1.02516 0.42627 0.24904 0.32596 1.13276 0.85881 0.98912 0.94274 0.98502 1.28639 1.01545 0.25441 0.41699 0.32147 1.15965 0.83046 0.89192 0.65257 0.97799 0.97617 0.95922 0.17396 0.15416 0.21352 1.17441 0.81379 0.73878 0.70328 0.89159 0.71749 0.95767 0.01571 0.08159 0.23467 1.17433 0.81370 0.75152 0.44140 0.90330 0.90379 0.79533 -0.09361 -0.05558 0.13333 1.17424 0.81385 0.73894 0.51112 0.90134 0.88913 0.85167 -0.15734 -0.01349 0.23563 1.17431 0.81391 0.75226 0.38598 0.88324 0.82785 0.89880 -0.19167 0.19525 -0.17873 1.17429 0.81377 0.75325 0.43433 0.85585 0.85896 0.88601 -0.07323 -0.07368 0.11218 1.17443 0.81376 0.76903 0.35978 0.83556 0.85884 0.83413 0.06611 0.09637 0.13900 1.17458 0.81386 0.79870 0.23765 0.79869 0.89629 0.76488 0.11240 0.09302 0.15857 1.17440 0.81392 0.76581 0.35548 0.81022 0.89460 0.83878 -0.04825 -0.01867 0.16892 1.17434 0.81393 0.75228 0.60058 0.88432 0.94629 0.79571 0.23754 0.19850 0.19071 1.17443 0.81384 0.77315 0.36573 0.96026 0.80637 0.77044 -0.02402 0.16982 0.00236 1.17435 0.81390 0.75174 0.55858 0.94213 0.78247 0.90195 0.16755 0.19956 -0.01530 1.17430 0.81409 0.74709 0.53278 0.92969 0.81025 0.90107 0.14693 0.26137 0.03098 1.17448 0.81400 0.74191 0.69027 0.94037 0.83312 0.76503 0.05241 0.25062 -0.01400 1.17439 0.81404 0.75518 0.54489 0.92508 0.77243 0.91324 0.04934 0.19320 0.04718 1.17439 0.81427 0.75290 0.70663 0.97465 0.88983 0.75994 0.19375 0.15273 0.10198 1.17438 0.81430 0.74974 0.69445 0.88741 0.90150 0.83685 0.16608 0.16364 0.12840 1.17435 0.81430 0.74901 0.69203 0.74599 0.95109 0.93756 0.08639 0.17460 0.20752 0.50177 0.17471 0.50055 0.18693 0.51230 0.22941 0.51418 0.23685 0.51208 0.23772 0.51314 0.25062 0.51115 0.26234 0.50288 0.19651 0.50871 0.22795 0.51217 0.26600 0.51321 0.24684 0.51152 0.26484 0.51236 0.23774 0.51061 0.25738 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 Br O O O O O O O N 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 0.003772 -0.214899 -0.265716 -0.273507 -0.276768 -0.233148 -0.199165 -0.203134 0.010361 -0.328974 0.232491 0.054912 0.438795 0.258268 0.052987 0.151345 0.244783 -0.594201 0.187633 -0.276939 -0.348537 -0.248203 -0.188984 -0.521082 -0.516740 -0.532849 0.323521 0.312516 0.258288 0.248968 0.250195 0.236241 0.226509 0.300602 0.263346 0.221825 0.239948 0.223634 0.249900 0.232005 0.00000 4.01049476e-01 2.51663642e-03 5.17042712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0194 0.0064 1.3142 1.6632 -114.0301 -186.8637 -153.8586 3.9929 -12.2525 -4.8588 37.5540 -35.2796 -2.2745 3.9929 -12.2525 -4.8588 8.3028 28.9706 158.7843 37.6611 28.0852 77.4034 43.7246 -9.8847 46.4267 15.9812 -6672.3070 -2767.1620 -2810.2108 381.8740 -459.7829 110.0509 -31.0896 -312.1921 17.1660 -1814.8272 -1574.8452 -919.2271 60.4131 -69.5368 76.1806 0 -1249.2686559 3.749E-9 1.645E-5 27.920515,-26.2294969,-1.6910181,2.9685887,-9.1094266,-3.612381 C01 [X(C17H14Br1N1O7)] 0.4010495 0.0025166 0.5170427 @ 0.000002153 -0.000001248 0.000000024 0.000023071 0.000042944 0.000014308 -0.000019505 -0.000030895 0.000017542 0.000014151 -0.000007046 -0.000007714 0.000001275 0.000028792 0.000003819 0.000041665 0.000038469 -0.000006094 0.000004259 -0.000004646 -0.000001775 -0.000026106 0.000012271 0.000027039 0.000017241 -0.000015183 -0.000019154 -0.000019466 -0.000052535 -0.000013027 0.000018316 -0.000003313 0.000012742 -0.000009291 -0.000008516 0.000027447 0.000023128 0.000005335 -0.000023661 -0.000010316 0.000031519 0.000002392 0.000045165 0.000042139 -0.000029148 -0.000054760 -0.000050629 -0.000016776 -0.000038814 -0.000007744 0.000000913 0.000024847 -0.000004776 0.000003905 -0.000005491 -0.000013291 0.000003576 -0.000006962 -0.000005324 0.000013223 0.000003404 0.000007194 -0.000000279 -0.000000028 0.000001226 -0.000004784 -0.000002171 -0.000000860 0.000003517 -0.000014123 -0.000000236 0.000011000 0.000004030 -0.000001146 0.000001169 -0.000007559 -0.000016688 -0.000001852 -0.000000850 0.000008285 -0.000001003 -0.000004864 -0.000001298 0.000000543 0.000000652 -0.000000206 -0.000004566 -0.000001585 0.000000888 0.000001575 0.000000395 -0.000000195 -0.000000797 0.000000001 0.000000995 -0.000002368 0.000001376 -0.000004461 -0.000002649 -0.000002380 0.000004014 -0.000006265 0.000000081 -0.000004478 -0.000001002 0.000001098 0.000003061 0.000000988 -0.000003109 -0.000006732 -0.000000327 0.000001302 0.000004812 0.000001044 0.000000553 0.000003316 -0.000000405 -0.000000780 0.000006182 -0.000003122 410.08839999999975 AuxInfo=1/0/N:26,25,24,23,21,20,18,22,13,14,19,17,11,12,10,15,16,1,9,6,7,8,5,4,3,2/E:(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:40BrOOOOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s10;s11;s10;s9s11;s3s12;s2s6s12;s4s15;s14s17;s5s13;s13;s19;s1s20;s21s22;s3;s4;s5;s10;s18;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292985 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H14BrNO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.08839999999975 0 1 AuxInfo=1/0/N:26,25,24,23,21,20,18,22,13,14,19,17,11,12,10,15,16,1,9,6,7,8,5,4,3,2/E:(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:40BrOOOOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s10;s11;s10;s9s11;s3s12;s2s6s12;s4s15;s14s17;s5s13;s13;s19;s1s20;s21s22;s3;s4;s5;s10;s18;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31360.inp" -scrdir="/scratch/" chk=000292985-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292985 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 79 16 16 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000045 0.044122 0.013318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.612245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.3925192064 289 675 289 93 93 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 40 40 40 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 0 410.08839999999975 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2.509586 1.518893 0.000000 6.174822 2.350737 2.517171 3.760026 5.181687 2.501036 4.813268 4.217566 3.797980 2.406533 1.416502 0.000000 4.249946 2.463943 5.991822 6.576486 2.388152 4.511898 4.576333 2.895462 3.437872 1.517765 2.577039 3.537461 0.000000 5.940635 3.763181 4.223156 3.688118 4.752344 4.863841 2.374499 2.367000 1.469984 2.655938 1.407050 2.439527 3.333433 0.000000 6.870612 3.748422 1.379032 2.495620 6.520168 3.246156 5.052173 5.063317 4.320556 3.766381 2.479682 1.427279 4.809912 2.853453 0.000000 6.225093 1.410546 3.244009 5.131575 4.940777 1.246674 6.012018 4.950571 4.863611 2.406891 2.361793 1.498491 3.467808 3.694436 2.655791 0.000000 6.975522 4.755071 2.378640 1.394521 6.922457 4.641757 4.171938 4.807396 3.776744 4.340722 2.838554 2.455723 5.213594 2.449997 1.443267 3.901857 0.000000 6.553147 4.750646 3.674690 2.377945 6.162653 5.284414 2.767228 3.634143 2.477839 3.906135 2.443875 2.815165 4.607202 1.413510 2.468589 4.289631 1.404726 0.000000 4.775855 3.429324 7.342198 7.864122 1.395459 5.648010 5.145031 3.151832 4.090168 2.544685 3.791537 4.845720 1.424514 4.394667 6.150316 4.660103 6.503827 5.754839 0.000000 2.923034 3.170942 5.944066 6.408384 3.686959 4.691100 4.812837 3.705647 3.883558 2.549119 3.051466 3.767025 1.411141 3.629369 4.826189 3.792897 5.143679 4.637232 2.447337 0.000000 4.248665 4.627412 8.429956 8.824512 2.483219 6.709122 5.830693 4.090562 4.973115 3.846633 4.964312 5.996954 2.460723 5.420454 7.240810 5.803431 7.509519 6.709141 1.415155 2.825817 0.000000 1.963248 4.427971 7.242950 7.558087 4.205677 5.918597 5.540042 4.524695 4.801857 3.838791 4.418973 5.159453 2.440999 4.818179 6.153685 5.125198 6.368175 5.779388 2.812617 1.407492 2.433762 0.000000 2.926456 5.039013 8.389928 8.692402 3.754959 6.828474 6.013214 4.697022 5.286839 4.356903 5.222425 6.130678 2.839362 5.602191 7.245709 6.000675 7.454362 6.723329 2.450409 2.450831 1.412197 1.407518 0.000000 8.672943 4.592179 1.487629 4.145505 7.937557 2.922901 7.431598 7.148022 6.608748 5.291886 4.460955 3.104871 6.506399 5.183218 2.502330 3.246704 3.705986 4.880444 7.767002 6.644496 8.937883 7.977362 9.033428 0.000000 8.066006 6.749617 2.904595 1.483202 9.264407 5.942870 6.155152 7.169783 6.045872 6.604062 5.171346 4.458959 7.330126 4.825446 3.116645 5.627314 2.475412 3.596521 8.695928 6.932230 9.561599 7.995119 9.252474 4.263913 0.000000 7.045338 5.020072 9.133608 9.650124 1.466070 7.313307 6.369144 4.159356 5.418739 4.244542 5.540809 6.635477 3.734485 6.038560 7.959911 6.373051 8.301279 7.450237 2.455915 4.901182 2.887770 5.116743 4.299112 9.352778 10.668401 0.000000 6.351320 2.108228 5.563913 6.305388 2.267703 4.239335 4.555172 2.603359 3.276302 1.101741 2.192789 3.133544 2.149570 3.082689 4.431745 3.115059 4.940825 4.393536 2.605695 3.437817 4.015772 4.587158 4.829103 5.795763 7.320182 3.633354 0.000000 7.011240 5.784310 4.532857 2.574103 6.824693 6.372432 2.431625 3.962570 2.682819 4.817456 3.432802 3.907785 5.375968 2.176123 3.454656 5.379900 2.160030 1.092633 6.415055 5.352623 7.268783 6.352749 7.244670 5.794222 3.809469 8.014953 5.220131 0.000000 3.018907 3.157756 5.082053 5.582405 4.560090 4.171985 4.829294 4.112905 3.961405 2.758363 2.775946 3.175973 2.173639 3.352184 4.042582 3.351248 4.382571 4.092225 3.441073 1.094554 3.920350 2.174597 3.440242 5.886123 5.966130 5.866990 3.806251 4.861928 0.000000 5.089126 5.496167 9.449671 9.822122 2.769970 7.637362 6.519910 4.716953 5.727899 4.731554 5.911993 6.984101 3.457937 6.325279 8.251744 6.748983 8.505325 7.645833 2.188871 3.918771 1.093082 3.418241 2.162991 9.907909 10.608480 2.579612 4.712114 8.156458 5.013270 0.000000 3.032085 6.094684 9.378609 9.605156 4.652535 7.814079 6.802855 5.622460 6.199675 5.450505 6.285650 7.178697 3.932959 6.593053 8.251813 7.039289 8.412423 7.661810 3.441290 3.442166 2.176473 2.178231 1.093605 10.051057 10.106526 4.954484 5.901434 8.113192 4.343386 2.487201 0.000000 9.538831 5.684104 2.052165 4.419504 9.032455 3.892791 8.244574 8.135017 7.515581 6.379945 5.482730 4.139987 7.580138 6.083135 3.321752 4.328329 4.311968 5.597156 8.856680 7.655697 10.013720 8.965484 10.065080 1.099596 4.302245 10.444787 6.875304 6.409490 6.842093 10.993697 11.067387 0.000000 9.069151 4.416983 2.129771 4.396847 7.543766 3.128805 7.208277 6.786835 6.342610 5.040031 4.282175 3.090141 6.403832 5.008371 2.715516 3.247429 3.847448 4.839261 7.560693 6.770157 8.826379 8.153268 9.090337 1.104739 4.838043 8.906084 5.344368 5.748218 6.145398 9.736462 10.147157 1.809500 0.000000 8.268484 4.159173 2.136532 4.916707 7.693517 2.119742 7.829468 7.310193 6.900065 5.118838 4.544186 3.150755 6.228252 5.489530 2.937178 2.811498 4.304924 5.390336 7.467762 6.317216 8.582963 7.598058 8.643169 1.099063 4.928693 9.104957 5.696130 6.382724 5.581712 9.548468 9.635405 1.824244 1.806990 0.000000 8.296383 6.504587 2.253410 2.140986 9.354193 5.353258 6.842562 7.568970 6.550738 6.605587 5.265550 4.292046 7.427232 5.203731 2.926387 5.250037 2.814000 4.139188 8.823729 7.067096 9.743927 8.189713 9.464980 3.447285 1.100803 10.793638 7.336657 4.572006 6.070152 10.803382 10.349301 3.352235 4.170003 4.083979 0.000000 7.256671 6.746973 3.430436 2.131480 9.145755 6.056783 6.030873 7.086638 5.962398 6.549814 5.180245 4.582790 7.057713 4.812373 3.424864 5.708452 2.768545 3.668135 8.426974 6.466285 9.156152 7.397308 8.701084 4.854483 1.106088 10.539337 7.370299 3.848843 5.464291 10.217084 9.483558 5.008615 5.508784 5.332188 1.812493 0.000000 8.996920 7.797089 3.810102 2.055071 10.221303 6.976563 6.720544 7.953712 6.771230 7.600814 6.132993 5.477957 8.340163 5.652252 4.107935 6.675946 3.334773 4.323295 9.682176 7.952896 10.542562 8.984920 10.230883 5.051976 1.099652 11.602539 8.262875 4.309015 7.003010 11.576439 11.065324 4.914236 5.575854 5.807350 1.812037 1.806240 0.000000 7.057037 5.355937 9.699404 10.400465 2.132047 7.575397 7.297398 5.106107 6.323850 4.815310 6.218405 7.206659 4.143182 6.844097 8.581332 6.755413 9.028101 8.254812 2.800968 5.169992 2.880357 5.198484 4.236654 9.854536 11.329379 1.106813 4.337742 8.872372 6.179003 2.353086 4.751519 10.951598 9.465153 9.493494 11.398091 11.149340 12.304093 0.000000 8.042179 5.313205 9.339721 9.907441 2.047432 7.553233 6.716417 4.490194 5.759401 4.608412 5.858528 6.905996 4.432076 6.362545 8.208659 6.635376 8.577635 7.753740 3.325371 5.717165 3.957256 6.091554 5.363410 9.445401 11.002285 1.099284 3.783678 8.319235 6.604610 3.673770 6.049856 10.518745 8.882814 9.247987 11.097037 10.978082 11.908273 1.803707 0.000000 6.999077 5.726080 9.588872 9.805255 2.128996 8.040359 6.042285 4.003266 5.269956 4.732438 5.864676 7.089194 4.063499 6.124035 8.338526 7.018498 8.501199 7.507871 2.760601 5.091105 2.875974 5.142204 4.212666 9.951200 10.857860 1.106226 4.183114 7.938760 6.089538 2.408310 4.746740 11.036853 9.526385 9.772084 11.090291 10.677839 11.750259 1.814126 1.804582 0.000000 C17H14BrNO7 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 0 410.08839999999975 AuxInfo=1/0/N:26,25,24,23,21,20,18,22,13,14,19,17,11,12,10,15,16,1,9,6,7,8,5,4,3,2/E:(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1/rA:40BrOOOOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s2;s10;s11;s10;s9s11;s3s12;s2s6s12;s4s15;s14s17;s5s13;s13;s19;s1s20;s21s22;s3;s4;s5;s10;s18;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2027118 0.1128213 0.1002304 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= 16836 NPrTT= 86893 LenC2= 14436 LenP2D= 45137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 2.01D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1248.78519500686 -1248.82340081091 -0.038205804045 -1246.49802995555 2.325370855355 -1248.99852488373 -2.500494928182 -1249.13655493585 -0.138030052115 -1248.93279320180 0.203761734050 -1249.20933067938 -0.276537477584 -1249.24975674939 -0.040426070004 -1249.26477975403 -0.015023004644 -1249.26830759511 -0.003527841078 -1249.26855585594 -0.000248260832 -1249.26857956371 -0.000023707765 -1249.26858135999 -0.000001796280 -1249.26858538533 -0.000004025342 -1249.26859356948 -0.000008184151 -1249.26859975570 -0.000006186222 -1249.26860000212 -0.000000246418 -1249.26860003729 -0.000000035168 -1249.26860004029 -0.000000003001 -1249.26860004047 -0.000000000180 -1249.26860004064 -0.000000000173 -1249.26860004065 -0.000000000010 -1249.26860004 22 1.234863218475e+03 -7.580559171785e+03 2.764034834064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 273133 IEndB= 273133 NGot= 402653184 MDV= 402480502 LenX= 402480502 LenY= 402396540 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652491 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 7.93D+02 1.41D+01. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 4.64D+02 5.10D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.50D+00 1.53D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.40D-03 3.01D-03. 106 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.35D-07 5.81D-05. 26 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.25D-11 9.90D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.38D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 616 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.913 -41.431 232.249 23.713 3.393 214.547 570.338 -128.412 452.641 73.884 9.842 497.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8031.200S 2018-04-24T12:11:02.000+02:00 -18.83084 -18.81687 -18.81017 -18.80714 -18.80550 -18.80466 -18.77415 -14.21666 -10.04795 -10.02061 -10.00221 -9.99335 -9.99075 -9.98577 -9.97092 -9.96651 -9.96465 -9.96341 -9.96257 -9.95566 -9.94972 -9.94054 -9.93292 -9.93213 -9.92797 -1.11415 -1.02096 -1.00961 -0.98813 -0.97921 -0.95885 -0.95381 -0.83738 -0.81124 -0.76257 -0.75993 -0.74569 -0.72339 -0.69216 -0.69124 -0.67302 -0.65291 -0.64090 -0.62615 -0.60622 -0.57411 -0.56274 -0.54940 -0.52689 -0.50374 -0.49847 -0.49195 -0.48650 -0.47718 -0.47583 -0.46645 -0.45538 -0.44328 -0.43948 -0.43328 -0.42621 -0.42521 -0.42055 -0.41886 -0.41540 -0.40084 -0.39591 -0.39197 -0.38783 -0.38462 -0.37649 -0.36690 -0.36091 -0.35126 -0.33675 -0.33041 -0.32747 -0.31905 -0.31236 -0.30051 -0.29705 -0.27759 -0.27183 -0.26687 -0.26544 -0.25952 -0.25798 -0.25716 -0.24834 -0.24258 -0.23966 -0.22303 -0.20466 -0.14353 -0.10565 -0.06899 -0.06276 -0.04965 -0.04648 -0.01591 0.00140 0.02693 0.03441 0.03718 0.04050 0.05142 0.05292 0.05665 0.07029 0.08071 0.08823 0.09488 0.10146 0.10622 0.11297 0.11607 0.12179 0.12934 0.13873 0.14258 0.14419 0.15132 0.15735 0.16052 0.16284 0.16432 0.16633 0.16878 0.17761 0.18022 0.18587 0.19251 0.19919 0.20008 0.20903 0.21725 0.21924 0.22094 0.22503 0.23168 0.24257 0.24488 0.25945 0.26462 0.27138 0.27508 0.27981 0.28232 0.28650 0.28826 0.29794 0.30423 0.31017 0.31384 0.31998 0.32617 0.33588 0.34032 0.34239 0.34679 0.35421 0.36060 0.36927 0.37092 0.37524 0.38006 0.38784 0.38937 0.39366 0.39789 0.40794 0.41288 0.41995 0.42561 0.43163 0.44096 0.44170 0.44900 0.45925 0.46264 0.47799 0.48013 0.49157 0.49822 0.51052 0.52721 0.53559 0.54135 0.54885 0.55381 0.57555 0.58205 0.59334 0.60324 0.61324 0.61539 0.63185 0.64012 0.64525 0.66425 0.68994 0.69382 0.70664 0.72463 0.72803 0.74224 0.74897 0.76635 0.78220 0.79140 0.80123 0.81141 0.82522 0.82853 0.83726 0.84541 0.85331 0.86878 0.87725 0.88116 0.89206 0.90432 0.91594 0.92289 0.93729 0.94806 0.96230 0.97901 0.99265 1.00417 1.02385 1.02736 1.03761 1.04242 1.05351 1.05551 1.06264 1.07845 1.08855 1.09743 1.10424 1.12415 1.13685 1.14671 1.16258 1.17398 1.17431 1.20969 1.24477 1.26180 1.30693 1.32314 1.34507 1.39444 1.42019 1.50187 1.59357 1.66604 1.72238 1.74153 1.77853 1.79012 1.81213 7.65500 22.23047 22.33838 22.47303 22.49778 22.50146 22.50661 22.52372 22.54118 22.56269 22.57875 22.62408 22.66039 22.67234 22.68099 22.69794 22.76879 22.78111 31.34939 41.45529 41.49802 41.52458 41.53941 41.54972 41.55771 41.57173 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 Br O O O O O O O N 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 0.003748 -0.214932 -0.265666 -0.273595 -0.276755 -0.233174 -0.199176 -0.203118 0.010378 -0.328981 0.232634 0.054512 0.438959 0.258134 0.053299 0.151539 0.245206 -0.594610 0.187589 -0.277032 -0.348706 -0.248137 -0.189031 -0.521091 -0.516748 -0.532898 0.323540 0.312525 0.258361 0.249000 0.250208 0.236239 0.226515 0.300584 0.263365 0.221804 0.239940 0.223643 0.249898 0.232030 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 Br O O O O O O O N C C C C C C C C C C C C C C C C C 0.003748 -0.214932 -0.265666 -0.273595 -0.276755 -0.233174 -0.199176 -0.203118 0.010378 -0.005441 0.232634 0.054512 0.438959 0.258134 0.053299 0.151539 0.245206 -0.282086 0.187589 -0.018672 -0.099706 -0.248137 0.061177 0.242247 0.208361 0.172673 0.00000 -4.78448047e-01 -4.12064247e-01 -1.71794950e-01 3.06912619e+02 -4.14312218e+01 2.32248926e+02 2.37127766e+01 3.39324667e+00 2.14546693e+02 -5.9405 -4.5668 -4.3935 -0.0005 -0.0004 -0.0002 17.8928 22.7084 35.8392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8392 22.6675 35.8286 53.8168 63.1778 70.2343 81.0542 86.6542 96.2510 114.3926 124.3019 139.5444 144.5986 149.5003 160.0752 171.8475 187.2711 218.0437 229.3860 236.2718 249.1997 263.4521 276.9335 302.4124 313.7356 316.7740 346.5254 350.2015 393.8592 406.4786 433.6501 470.6828 474.9478 513.8524 520.4178 541.8278 555.7236 593.9810 608.6864 625.0093 629.8206 682.8421 694.4514 697.6637 710.5768 739.3097 746.6184 761.3177 780.1742 806.7841 843.9741 863.0337 864.7249 899.1383 913.7259 920.9308 926.8486 939.7923 968.0519 988.0881 1044.7765 1066.6395 1078.9461 1108.7197 1112.7112 1115.5677 1117.6043 1150.3017 1152.7523 1156.4043 1174.7618 1190.3519 1200.4463 1232.6101 1242.8122 1252.3187 1258.6073 1282.3990 1295.8620 1347.5195 1375.7713 1378.1351 1396.6089 1405.0528 1423.2180 1436.0365 1440.0496 1450.5860 1457.0265 1467.4499 1469.9364 1474.8857 1476.7489 1480.5026 1481.5458 1581.8124 1584.4832 1590.0487 1597.2189 1672.6530 2969.8331 2988.9277 2999.1702 3062.9578 3073.6713 3099.9051 3115.9502 3133.5382 3141.1055 3149.9356 3152.7389 3159.1583 3178.4411 3190.0821 6.9651 7.8438 5.9931 5.2627 4.2259 3.7411 2.6921 8.0278 2.2969 1.6806 4.5522 5.2969 2.9131 4.0930 4.1168 2.7857 6.1204 3.3795 1.3914 5.6345 5.1048 6.4160 5.4328 5.8061 5.3771 4.8563 6.0700 6.9596 6.5546 10.3497 6.0342 5.1145 4.8494 6.0314 5.1582 4.9631 6.5924 6.5032 7.3404 7.1983 8.0303 5.4658 10.9202 7.1382 9.4008 4.5494 6.2328 7.5831 7.6726 1.5192 7.8653 6.4963 6.4321 1.6793 6.5981 4.8490 1.6836 1.3502 6.7690 8.8690 4.0404 6.7067 2.1260 1.2359 1.2658 2.3330 1.2385 1.3875 1.3586 1.3845 1.5742 1.4201 11.1467 4.1937 3.7818 1.6321 1.5398 3.7458 1.7080 9.7579 6.4601 5.8943 4.8948 3.5428 1.5416 1.2128 1.4467 1.0736 1.0968 1.2268 1.0968 1.6653 1.2016 1.7249 1.1708 8.7805 8.8805 8.7405 6.8086 11.6688 1.0325 1.0335 1.0311 1.1045 1.0844 1.0991 1.1018 1.1001 1.1050 1.1068 1.0923 1.0881 1.0967 1.0920 0.0013 0.0024 0.0045 0.0090 0.0099 0.0109 0.0104 0.0355 0.0125 0.0130 0.0414 0.0608 0.0359 0.0539 0.0622 0.0485 0.1265 0.0947 0.0431 0.1853 0.1868 0.2624 0.2455 0.3128 0.3118 0.2871 0.4294 0.5029 0.5991 1.0075 0.6686 0.6676 0.6445 0.9383 0.8231 0.8585 1.1995 1.3518 1.6024 1.6567 1.8768 1.5016 3.1029 2.0471 2.7966 1.4651 2.0470 2.5896 2.7515 0.5826 3.3008 2.8508 2.8337 0.7999 3.2456 2.4230 0.8521 0.7026 3.7374 5.1017 2.5985 4.4957 1.4582 0.8951 0.9234 1.7107 0.9114 1.0817 1.0637 1.0909 1.2800 1.1856 9.4641 3.7540 3.4416 1.5081 1.4371 3.6294 1.6899 10.4394 7.2041 6.5958 5.6251 4.1209 1.8398 1.4736 1.7676 1.3310 1.3719 1.5566 1.3963 2.1343 1.5440 2.2275 1.5142 12.9443 13.1360 13.0199 10.2338 19.2349 5.3656 5.4401 5.4643 6.1051 6.0359 6.2226 6.3029 6.3645 6.4235 6.4700 6.3968 6.3984 6.5280 6.5474 1.0119 1.6326 2.8336 0.0831 3.4018 1.8194 2.7751 0.7749 7.0861 2.2187 3.8274 1.3692 4.1682 0.6180 3.5376 6.4345 1.6679 3.7704 0.1378 5.3160 0.3075 4.8780 7.2989 9.9916 2.3479 2.2009 0.3447 3.0396 1.6619 1.1556 3.7140 3.2673 7.8456 21.7044 12.9306 2.2347 5.0509 36.8960 11.1111 6.9276 14.9559 2.8931 21.8010 1.9098 8.9004 1.0755 3.4789 9.4060 0.8782 40.4613 18.7836 27.1206 24.8078 10.8018 128.2990 22.1003 30.5478 0.5497 164.0433 34.1409 56.3789 47.3630 7.4750 9.2426 0.7946 60.5111 10.4633 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