Gaussian 09 GINC-KIMIK2025 CBGUSER 000192824 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 432.15839999999963 0 1 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29657.inp" -scrdir="/scratch/" chk=000192824.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 000192824 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 9 19 26 20 27 26 27 7 8 9 11 13 12 14 10 21 22 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 23 38 24 39 25 40 25 41 42 28 29 43 44 45 46 47 48 1.9188 1.4065 1.3961 1.4062 1.3963 1.2007 1.2008 1.4824 1.4847 1.3401 1.4044 1.4044 1.4043 1.4043 1.4701 1.4039 1.4039 1.396 1.0897 1.396 1.0897 1.396 1.0897 1.396 1.0897 1.3983 1.0874 1.3984 1.0875 1.3983 1.0874 1.3984 1.0875 1.397 1.0886 1.397 1.0886 1.3989 1.089 1.3989 1.089 1.0887 1.4875 1.4873 1.1023 1.1012 1.1023 1.1024 1.1013 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 7 7 8 6 6 11 6 6 12 1 1 6 9 9 21 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 10 10 23 10 10 24 21 21 25 22 22 25 23 23 24 2 2 4 3 3 5 26 26 26 43 43 44 27 27 27 46 46 47 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 8 9 9 11 13 13 12 14 14 6 10 10 21 22 22 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 15 17 17 16 18 18 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 4 28 28 5 29 29 43 44 45 44 45 45 46 47 48 47 48 48 119.8727 119.8796 114.8984 123.1914 121.9102 119.7269 119.7272 120.5447 119.7211 119.7204 120.5559 120.329 113.6052 126.0659 119.9046 119.9042 120.1904 120.137 119.9598 119.9009 120.1341 119.9591 119.9064 120.137 119.96 119.9007 120.134 119.9589 119.9067 118.0238 121.4577 120.5185 118.0316 121.4647 120.5035 118.0238 121.458 120.5182 118.0316 121.4651 120.5031 118.3315 118.3301 123.1283 118.3413 118.3373 123.1082 119.6861 119.9956 120.3181 119.6861 119.9954 120.3183 120.1973 119.8428 119.9598 120.1973 119.8429 119.9598 120.04 119.98 119.9799 122.1379 107.4318 130.4304 122.0989 107.4364 130.4647 111.5699 110.9029 111.5463 108.168 106.2994 108.1537 111.5827 110.9223 111.5584 108.1604 106.2673 108.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 19 19 27 27 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 1 1 6 6 9 9 22 22 9 9 21 21 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 10 10 38 38 10 10 39 39 21 21 40 40 22 22 41 41 2 2 2 4 4 4 3 3 3 5 5 5 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 19 19 26 26 20 20 27 27 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 15 17 4 28 16 18 5 29 11 13 11 13 12 14 12 14 1 10 1 10 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 21 22 21 22 23 38 23 38 24 39 24 39 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 43 44 45 43 44 45 46 47 48 46 47 48 92.5426 -92.5578 0.0115 -179.9807 92.5442 -92.5942 0.0152 -179.99 89.8475 -89.7674 -90.149 90.2361 89.7331 -89.686 -90.2703 90.3106 -0.0006 179.9962 -179.997 -0.0002 -179.3444 1.2131 0.2673 -179.1752 179.3449 -1.2117 -0.2667 179.1766 -179.2313 1.0039 0.1828 -179.5819 179.2319 -1.0028 -0.1823 179.5831 -89.8718 89.7938 90.1312 -90.2032 -179.7487 0.4067 0.5867 -179.2579 179.7483 -0.4075 -0.587 179.2571 0.2528 -179.7646 179.6956 -0.3218 0.2721 -179.8696 -179.963 -0.1048 -0.2538 179.7637 -179.6975 0.3201 -0.2732 179.8692 179.9613 0.1038 173.8285 -0.8098 -6.1542 179.2075 173.8379 -0.7622 -6.0218 179.3782 -173.8281 0.8103 6.1545 -179.2071 -173.8375 0.7627 6.0215 -179.3783 -0.2083 179.7243 179.6357 -0.4316 0.209 -179.7242 -179.6346 0.4322 -0.1681 179.7572 179.8993 -0.1754 0.1677 -179.7575 -179.8991 0.1756 -58.9438 -179.6002 59.7778 121.0649 0.4085 -120.2135 -58.9205 -179.5891 59.7772 121.0737 0.4051 -120.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 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 48 48 48 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= 22366 NPrTT= 114654 LenC2= 17621 LenP2D= 53766. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.29D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00931 0.00934 0.00967 0.00990 0.01119 0.01159 0.01601 0.01607 0.01668 0.01679 0.01729 0.01743 0.01744 0.01779 0.01991 0.02036 0.02049 0.02055 0.02067 0.02068 0.02078 0.02080 0.02080 0.02085 0.02090 0.02094 0.02103 0.02104 0.02111 0.02111 0.02112 0.02115 0.02117 0.02118 0.02122 0.02126 0.02127 0.02129 0.02273 0.02881 0.03159 0.07466 0.07487 0.07571 0.07589 0.08027 0.14691 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16158 0.16444 0.19672 0.21999 0.22000 0.22001 0.22004 0.22640 0.22978 0.23203 0.23503 0.23998 0.24642 0.24949 0.24964 0.24971 0.24977 0.24998 0.25000 0.25000 0.25000 0.25000 0.25003 0.25091 0.25370 0.25784 0.33415 0.33422 0.33430 0.33432 0.33455 0.33545 0.33556 0.33736 0.33785 0.34653 0.34849 0.34850 0.34851 0.34880 0.34929 0.34942 0.34967 0.34976 0.35037 0.35103 0.35109 0.35116 0.35233 0.35878 0.40622 0.41537 0.41632 0.41669 0.41766 0.41769 0.41844 0.44581 0.44915 0.45175 0.45191 0.45192 0.45441 0.45453 0.45878 0.45976 0.45992 0.46097 0.46257 0.46287 0.46516 0.49265 0.58074 0.93299 1.04440 RFO step: Lambda=-1.82534076D-06. 1 2 3 0.00169941 0.00000378 0.00000000 0.00000207 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.76704 2.71374 2.69144 2.71279 2.69171 2.34887 2.34895 2.84139 2.85606 2.57220 2.67993 2.67992 2.68020 2.68020 2.81128 2.68225 2.68225 2.66605 2.06970 2.66626 2.06998 2.66605 2.06970 2.66628 2.06998 2.65995 2.06789 2.65996 2.06788 2.65994 2.06788 2.65995 2.06787 2.66717 2.07062 2.66716 2.07062 2.67234 2.07010 2.67235 2.07010 2.07022 2.85721 2.85693 2.08542 2.07702 2.08559 2.08539 2.07703 2.08559 2.07209 2.07413 2.02277 2.17019 2.09023 2.10293 2.10294 2.07655 2.10340 2.10334 2.07546 2.08223 1.97376 2.22720 2.10095 2.10088 2.08129 2.10778 2.08813 2.08719 2.10836 2.08776 2.08705 2.10779 2.08817 2.08714 2.10837 2.08776 2.08705 2.07684 2.11391 2.09243 2.07714 2.11404 2.09201 2.07684 2.11393 2.09242 2.07714 2.11406 2.09199 2.08042 2.08044 2.12054 2.08074 2.08061 2.11988 2.09999 2.08434 2.09885 2.10000 2.08433 2.09885 2.09730 2.09054 2.09534 2.09730 2.09055 2.09534 2.09039 2.09640 2.09640 2.15277 1.90385 2.22657 2.15237 1.90384 2.22696 1.92067 1.91518 1.92030 1.91868 1.87068 1.91793 1.92063 1.91531 1.92044 1.91867 1.87053 1.91786 1.60273 -1.60197 -0.00073 -3.13909 1.60241 -1.60524 -0.00225 -3.13698 1.55209 -1.54694 -1.58935 1.59481 1.54782 -1.54573 -1.59393 1.59571 -0.00032 3.14130 3.14143 -0.00013 -3.10786 0.04797 -0.00819 -3.13555 3.10792 -0.04781 0.00826 3.13571 -3.09786 0.04808 -0.00355 -3.14080 3.09794 -0.04801 0.00363 3.14087 -1.56584 1.56291 1.57572 -1.57871 -3.13960 0.00391 0.01469 -3.12498 3.13960 -0.00392 -0.01469 3.12497 0.00469 -3.13597 3.13206 -0.00860 0.00301 -3.13925 3.14026 -0.00200 -0.00482 3.13586 -3.13227 0.00840 -0.00316 3.13917 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-0.00002 0.00004 -0.00004 0.00008 -0.00004 -0.00006 0.00009 -0.00003 -0.00004 0.00008 -0.00004 -0.00006 0.00009 -0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00006 0.00010 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00010 -0.00005 -0.00005 0.00008 -0.00003 -0.00004 0.00010 0.00014 0.00010 -0.00016 -0.00002 -0.00015 0.00012 0.00013 0.00011 -0.00017 -0.00003 -0.00016 0.00031 -0.00003 0.00005 -0.00006 -0.00041 -0.00038 0.00010 -0.00021 0.00052 0.00078 0.00054 0.00081 0.00077 -0.00019 0.00075 -0.00022 -0.00009 -0.00004 -0.00006 -0.00002 -0.00059 0.00018 -0.00085 -0.00008 0.00061 -0.00014 0.00087 0.00012 -0.00115 -0.00047 -0.00020 0.00048 0.00116 0.00050 0.00021 -0.00045 -0.00050 0.00003 -0.00054 -0.00001 -0.00017 0.00015 -0.00070 -0.00037 0.00017 -0.00016 0.00070 0.00037 0.00060 0.00031 -0.00017 -0.00046 0.00026 0.00017 -0.00042 -0.00051 -0.00063 -0.00033 0.00011 0.00042 -0.00028 -0.00016 0.00038 0.00050 -0.00070 -0.00035 -0.00042 -0.00007 -0.00031 -0.00033 -0.00022 -0.00024 0.00072 0.00037 0.00042 0.00007 0.00032 0.00035 0.00021 0.00023 0.00033 0.00037 0.00000 0.00004 -0.00033 -0.00037 0.00000 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00017 -0.00012 -0.00008 0.00003 0.00008 0.00013 -0.00030 -0.00025 -0.00020 -0.00079 -0.00062 0.00015 -0.00060 0.00016 -0.00018 -0.00018 0.00065 0.00004 0.00016 0.00009 0.00009 0.00010 0.00010 0.00068 0.00004 0.00004 0.00009 0.00007 0.00008 0.00006 0.00009 0.00007 0.00007 0.00006 0.00020 0.00007 0.00019 0.00007 0.00020 0.00007 0.00020 0.00007 0.00013 0.00010 0.00013 0.00010 0.00014 0.00006 0.00014 0.00006 0.00008 -0.00009 -0.00007 0.00006 0.00011 0.00005 0.00008 0.00010 0.00004 0.00089 0.00089 -0.00022 -0.00041 0.00063 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00079 0.00052 -0.00130 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00007 0.00003 -0.00001 -0.00003 0.00004 0.00009 0.00008 -0.00017 0.00009 0.00008 -0.00016 0.00010 0.00008 -0.00017 0.00009 0.00008 -0.00017 0.00009 0.00012 -0.00020 0.00008 0.00011 -0.00017 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00009 -0.00036 0.00028 0.00009 -0.00036 0.00029 0.00019 0.00034 0.00004 -0.00030 -0.00001 -0.00026 0.00029 0.00034 -0.00004 -0.00033 -0.00003 -0.00025 0.00001 0.00008 0.00123 -0.00164 -0.00038 -0.00011 0.00270 -0.00383 0.00029 0.00032 0.00030 0.00033 0.00026 0.00004 0.00025 0.00003 -0.00006 -0.00004 -0.00005 -0.00002 -0.00061 -0.00009 -0.00064 -0.00012 0.00062 0.00011 0.00064 0.00014 -0.00034 0.00013 -0.00012 0.00035 0.00033 -0.00010 0.00011 -0.00032 -0.00031 0.00008 -0.00034 0.00006 0.00005 0.00019 -0.00033 -0.00020 -0.00005 -0.00019 0.00034 0.00020 0.00047 0.00040 -0.00005 -0.00012 0.00022 0.00024 -0.00025 -0.00022 -0.00048 -0.00040 0.00002 0.00011 -0.00021 -0.00021 0.00022 0.00022 -0.00022 -0.00030 -0.00015 -0.00023 -0.00004 -0.00032 -0.00006 -0.00035 0.00023 0.00031 0.00015 0.00022 0.00003 0.00032 0.00003 0.00032 0.00016 0.00019 0.00002 0.00006 -0.00016 -0.00020 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00152 0.00155 0.00163 -0.00150 -0.00146 -0.00138 0.00355 0.00356 0.00367 -0.00333 -0.00333 -0.00321 3.76625 2.71312 2.69159 2.71220 2.69187 2.34869 2.34877 2.84205 2.85610 2.57236 2.68001 2.68000 2.68030 2.68029 2.81196 2.68228 2.68229 2.66614 2.06977 2.66634 2.07004 2.66614 2.06977 2.66635 2.07004 2.66015 2.06796 2.66016 2.06795 2.66015 2.06796 2.66015 2.06794 2.66730 2.07071 2.66729 2.07071 2.67248 2.07017 2.67249 2.07017 2.07030 2.85712 2.85685 2.08548 2.07713 2.08564 2.08546 2.07713 2.08562 2.07298 2.07502 2.02255 2.16977 2.09086 2.10296 2.10297 2.07648 2.10342 2.10334 2.07545 2.08301 1.97427 2.22590 2.10095 2.10087 2.08130 2.10782 2.08805 2.08722 2.10837 2.08773 2.08708 2.10782 2.08809 2.08718 2.10836 2.08773 2.08708 2.07693 2.11399 2.09226 2.07723 2.11411 2.09184 2.07693 2.11400 2.09225 2.07723 2.11414 2.09182 2.08051 2.08056 2.12035 2.08082 2.08071 2.11972 2.10001 2.08435 2.09882 2.10002 2.08435 2.09881 2.09728 2.09056 2.09534 2.09728 2.09056 2.09534 2.09038 2.09640 2.09640 2.15286 1.90349 2.22684 2.15246 1.90348 2.22725 1.92085 1.91552 1.92034 1.91838 1.87067 1.91767 1.92092 1.91565 1.92040 1.91834 1.87050 1.91761 1.60274 -1.60189 0.00049 -3.14072 1.60203 -1.60535 0.00045 -3.14081 1.55238 -1.54662 -1.58905 1.59514 1.54808 -1.54569 -1.59368 1.59574 -0.00038 3.14127 3.14138 -0.00015 -3.10847 0.04788 -0.00883 -3.13567 3.10854 -0.04770 0.00890 3.13585 -3.09820 0.04821 -0.00367 -3.14045 3.09827 -0.04811 0.00374 3.14055 -1.56615 1.56299 1.57539 -1.57866 -3.13955 0.00410 0.01435 -3.12518 3.13955 -0.00411 -0.01436 3.12517 0.00515 -3.13557 3.13200 -0.00872 0.00324 -3.13900 3.14001 -0.00223 -0.00530 3.13547 -3.13225 0.00851 -0.00337 3.13896 -3.14018 0.00215 3.07562 -0.00145 -0.06683 3.13929 3.07141 -0.00287 -0.06955 3.13936 -3.07554 0.00152 0.06687 -3.13926 -3.07134 0.00294 0.06952 -3.13939 -0.00583 3.13325 3.13369 -0.01042 0.00583 -3.13325 -3.13367 0.01043 -0.00285 3.13842 3.14127 -0.00065 0.00285 -3.13842 -3.14127 0.00065 -1.02209 -3.13550 1.03549 2.11990 0.00649 -2.10570 -1.02201 -3.13549 1.03545 2.11993 0.00645 -2.10580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000050 0.009936 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314431e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 9 19 26 20 27 26 27 7 8 9 11 13 12 14 10 21 22 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 23 38 24 39 25 40 25 41 42 28 29 43 44 45 46 47 48 1.9934 1.436 1.4242 1.4355 1.4244 1.243 1.243 1.5036 1.5114 1.3611 1.4182 1.4182 1.4183 1.4183 1.4877 1.4194 1.4194 1.4108 1.0952 1.4109 1.0954 1.4108 1.0952 1.4109 1.0954 1.4076 1.0943 1.4076 1.0943 1.4076 1.0943 1.4076 1.0943 1.4114 1.0957 1.4114 1.0957 1.4141 1.0955 1.4141 1.0955 1.0955 1.512 1.5118 1.1036 1.0991 1.1036 1.1035 1.0991 1.1036 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 20 7 7 8 6 6 11 6 6 12 1 1 6 9 9 21 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 10 10 23 10 10 24 21 21 25 22 22 25 23 23 24 2 2 4 3 3 5 26 26 26 43 43 44 27 27 27 46 46 47 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 8 9 9 11 13 13 12 14 14 6 10 10 21 22 22 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 15 17 17 16 18 18 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 4 28 28 5 29 29 43 44 45 44 45 45 46 47 48 47 48 48 118.7221 118.8392 115.8963 124.3425 119.7612 120.4889 120.4897 118.9773 120.5159 120.5126 118.9153 119.3027 113.0879 127.6094 120.3754 120.3717 119.2489 120.767 119.6409 119.5871 120.8003 119.62 119.5792 120.7674 119.6431 119.5846 120.8005 119.6201 119.5789 118.9942 121.1184 119.8874 119.0116 121.1253 119.8631 118.994 121.1191 119.8869 119.0114 121.1266 119.862 119.1993 119.2005 121.4983 119.2179 119.2101 121.4603 120.3208 119.4237 120.2554 120.3212 119.4235 120.2552 120.1666 119.7792 120.054 120.1662 119.7796 120.054 119.7707 120.1146 120.1147 123.3445 109.0823 127.5729 123.3214 109.0817 127.5955 110.046 109.7318 110.025 109.9321 107.1822 109.8894 110.0438 109.7391 110.0332 109.9315 107.1734 109.8851 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 19 19 27 27 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 1 1 6 6 9 9 22 22 9 9 21 21 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 10 10 38 38 10 10 39 39 21 21 40 40 22 22 41 41 2 2 2 4 4 4 3 3 3 5 5 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 19 19 26 26 20 20 27 27 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 15 17 4 28 16 18 5 29 11 13 11 13 12 14 12 14 1 10 1 10 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 21 22 21 22 23 38 23 38 24 39 24 39 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 43 44 45 43 44 45 46 47 48 46 47 91.8297 -91.786 -0.0419 -179.8563 91.8115 -91.9736 -0.1287 -179.736 88.9283 -88.6331 -91.0628 91.3759 88.6833 -88.564 -91.3252 91.4275 -0.0186 179.9834 179.9907 -0.0073 -178.067 2.7483 -0.4692 -179.6539 178.0708 -2.7395 0.473 179.6627 -177.4944 2.7549 -0.2036 -179.9544 177.4989 -2.7506 0.208 179.9586 -89.7158 89.5483 90.2823 -90.4536 -179.886 0.2242 0.8417 -179.0482 179.8857 -0.2247 -0.8419 179.0477 0.2685 -179.6777 179.4536 -0.4925 0.1726 -179.8657 179.9235 -0.1148 -0.2759 179.6717 -179.4661 0.4815 -0.1813 179.8613 -179.932 0.1106 176.2326 -0.0657 -3.8206 179.8811 175.9808 -0.1459 -3.9814 179.8919 -176.2289 0.0694 3.8229 -179.8788 -175.9768 0.1502 3.9811 -179.8919 -0.3432 179.5106 179.5458 -0.6004 0.3436 -179.5106 -179.5451 0.6008 -0.1641 179.8171 179.9825 -0.0363 0.1639 -179.8173 -179.9824 0.0364 -58.6484 -179.7397 59.2355 121.5472 0.456 -120.5688 -58.7601 -179.8539 59.1166 121.6541 0.5603 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.15839999999963 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.289128 0.000000 8.364615 9.310672 0.000000 5.936489 2.274724 10.961835 0.000000 8.693517 10.961452 2.274501 12.349675 0.000000 2.841538 5.642027 5.644074 6.352635 6.354649 0.000000 3.148075 4.160646 6.371091 4.974110 7.457557 1.482403 0.000000 4.251745 6.371963 4.160500 7.458681 4.973150 1.484682 2.501000 0.000000 1.918766 6.504285 6.486058 6.807014 6.783522 1.340087 2.483622 2.470523 0.000000 2.846409 7.960710 6.390659 8.255542 6.185604 2.505349 3.873304 2.991228 1.470130 0.000000 3.714267 3.673189 6.904026 4.519725 8.108406 2.496935 1.404435 3.339766 3.351784 4.702541 0.000000 5.078023 6.903699 3.673191 8.108360 4.519215 2.498708 3.338862 1.404269 3.337988 3.637883 4.406661 0.000000 3.715672 3.673177 6.902743 4.519772 8.107501 2.496936 1.404432 3.339080 3.352406 4.703056 2.439198 3.669142 0.000000 5.078151 6.902896 3.673159 8.108188 4.519582 2.498699 3.338449 1.404269 3.338269 3.638462 3.669506 2.439049 4.405436 0.000000 4.646507 2.408336 7.857098 3.430582 9.270955 3.780309 2.426920 4.573605 4.622731 6.029116 1.395996 5.476608 2.819075 4.897809 0.000000 6.419987 7.856673 2.408304 9.270869 3.430199 3.782301 4.572633 2.426780 4.606407 4.670781 5.476668 1.396042 4.897399 2.819021 6.490994 0.000000 4.647633 2.408317 7.855970 3.430637 9.270164 3.780311 2.426919 4.573104 4.623184 6.029520 2.819074 4.897804 1.395998 5.475381 2.459159 6.006208 0.000000 6.420087 7.855969 2.408255 9.270724 3.430679 3.782295 4.572332 2.426780 4.606610 4.671229 4.898115 2.819021 5.475288 1.396042 6.006574 2.459133 6.489627 0.000000 5.020824 1.406496 8.258145 2.742908 9.764796 4.240497 2.758162 5.039707 5.106165 6.558262 2.395463 5.642554 2.395463 5.641847 1.398281 6.684022 1.398280 6.683427 0.000000 6.960231 8.258389 1.406198 9.765460 2.742340 4.242879 5.039163 2.758288 5.088713 5.079527 5.643149 2.395701 5.641983 2.395702 6.684665 1.398399 6.683680 1.398400 7.112393 0.000000 3.632786 8.741273 6.579613 9.029529 6.132105 3.378803 4.713216 3.649008 2.488044 1.403944 5.767849 3.778790 5.228402 4.496810 7.034291 4.704504 6.595513 5.303137 7.353971 5.365185 0.000000 3.631981 8.741315 6.581096 9.029590 6.133553 3.379289 4.713494 3.650037 2.488041 1.403946 5.228126 4.497274 5.768499 3.780750 6.595244 5.303908 7.034780 4.706499 7.354063 5.366620 2.434032 0.000000 4.833648 10.117604 6.928478 10.403197 6.009932 4.648715 6.045323 4.683942 3.767222 2.421826 7.037793 4.711141 6.604935 5.302189 8.345132 5.349183 7.980446 5.880540 8.724333 5.881383 1.396978 2.801830 0.000000 4.833047 10.117638 6.929874 10.403250 6.011397 4.649064 6.045537 4.684736 3.767219 2.421827 6.604663 5.302368 7.038370 4.712934 7.980178 5.881041 8.345582 5.351127 8.724408 5.882680 2.801831 1.396976 2.423430 0.000000 5.334619 10.740294 7.095928 11.026879 5.947122 5.168426 6.611970 5.123760 4.266040 2.795913 7.397280 5.394589 7.397698 5.395385 8.761074 5.901230 8.761429 5.901953 9.334861 6.122801 2.423693 2.423693 1.398886 1.398888 0.000000 6.610567 1.396124 10.621734 1.200714 12.185962 6.527000 5.065041 7.445869 7.192913 8.662614 4.550314 8.025208 4.550389 8.024674 3.280306 9.071274 3.280406 9.070804 2.425587 9.517356 9.441093 9.441100 10.827151 10.827155 11.458112 0.000000 9.088585 10.621933 1.396261 12.186572 1.200807 6.529514 7.445292 5.064930 7.172088 6.798976 8.025837 4.550482 8.024664 4.550729 9.071965 3.280483 9.070927 3.280825 9.517312 2.425533 6.839697 6.841241 6.906832 6.908348 6.939458 11.908271 0.000000 8.097426 2.325091 11.562697 2.443551 13.271400 7.883069 6.404064 8.687846 8.625826 10.095589 5.838875 9.201065 5.839107 9.200240 4.493882 10.147050 4.494183 10.146303 3.664207 10.555950 10.863907 10.863780 12.252209 12.252096 12.890928 1.487493 12.895599 0.000000 10.515580 11.562677 2.325081 13.271766 2.443756 7.885239 8.686979 6.403809 8.605499 8.281041 9.201408 5.838895 9.200048 5.839111 10.147500 4.493906 10.146265 4.494187 10.555697 3.663904 8.307349 8.308956 8.346624 8.348210 8.365458 12.895388 1.487265 13.778781 0.000000 3.862141 4.559067 6.819702 5.296246 7.883985 2.705646 2.165257 3.405824 3.387368 4.553727 1.089673 4.675900 3.424315 3.364990 2.157037 5.645586 3.908657 4.609229 3.389383 5.580309 5.780151 4.785026 6.937270 6.136596 7.089880 5.372093 7.858722 6.619153 9.048879 0.000000 4.894280 6.814558 4.558984 7.880026 5.298101 2.706695 3.402479 2.165111 3.379071 3.752807 4.673121 1.089686 3.360794 3.424163 5.641786 2.157149 4.604387 3.908649 5.575311 3.389652 3.620668 4.861373 4.645985 5.662420 5.572066 7.853585 5.373399 9.043662 6.619770 5.126196 0.000000 3.864552 4.559046 6.817387 5.296324 7.882328 2.705652 2.165255 3.404626 3.388470 4.554680 3.424316 3.363651 1.089672 4.674299 3.908657 4.607413 2.157036 5.643577 3.389381 5.578208 4.785729 5.781176 6.137245 6.938208 7.090661 5.372207 7.856589 6.619515 9.046415 4.320498 2.757361 0.000000 4.894516 6.813101 4.558940 7.879699 5.298666 2.706677 3.401751 2.165109 3.379567 3.753812 3.360454 3.424162 4.671804 1.089686 4.603628 3.908650 5.640277 2.157152 5.574028 3.389655 4.861539 3.623076 5.662914 4.648272 5.573446 7.852603 5.373777 9.042157 6.620111 2.758008 4.320320 5.124804 0.000000 5.378681 2.637773 8.467674 3.537128 9.918423 4.666251 3.422026 5.394903 5.447315 6.804448 2.171546 6.385676 3.906231 5.497887 1.087391 7.319884 3.436819 6.553153 2.163761 7.358054 7.904617 7.208583 9.175951 8.586301 9.478329 3.316516 9.685338 4.341725 10.708195 2.506738 6.642103 4.995834 5.042800 0.000000 7.187172 8.465703 2.637593 9.917088 3.538103 4.668246 5.393420 3.422026 5.431979 5.430677 6.385042 2.171748 5.496611 3.906290 7.318827 1.087497 6.551557 3.436869 7.356125 2.163796 5.220403 6.147243 5.758248 6.606621 6.428953 9.683181 3.317250 10.706076 4.341984 6.645366 2.507045 5.046095 4.995953 8.186092 0.000000 5.380391 2.637739 8.465842 3.537215 9.917131 4.666258 3.422028 5.394163 5.447994 6.805082 3.906233 5.497520 2.171553 6.384151 3.436819 6.552263 1.087394 7.318035 2.163758 7.356489 7.209126 7.905290 8.586830 9.176594 9.478911 3.316683 9.683637 4.342267 10.706146 4.995837 5.043307 2.506742 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8.576722 6.874966 8.792090 6.550041 3.476220 4.649693 3.811330 2.729840 2.177920 5.885342 3.693062 4.903401 4.925401 7.061676 4.727440 6.262457 5.746687 7.203025 5.646768 1.095723 3.440479 2.179704 3.921264 3.443227 9.222563 7.190576 10.666799 8.642286 6.095621 3.227394 4.280938 5.412853 8.017223 5.101896 6.744030 6.698628 0.000000 3.732944 8.576327 6.881484 8.792917 6.558894 3.478141 4.650627 3.815672 2.729763 2.177921 4.902158 4.928630 5.887424 3.700316 6.261107 5.751113 7.063064 4.735042 7.202956 5.653010 3.440478 1.095724 3.921258 2.179699 3.443227 9.222865 7.197619 10.665177 8.652571 4.278004 5.414302 6.099028 3.235940 6.741599 6.702378 8.019194 5.110470 4.342953 0.000000 5.702948 11.006759 7.476159 11.216735 6.335123 5.550806 6.919383 5.504309 4.695126 3.445978 8.031721 5.303539 7.342314 6.226319 9.317307 5.858769 8.726867 6.709635 9.605966 6.530957 2.174368 3.921016 1.095451 3.440266 2.179785 11.674537 7.302964 13.131877 8.678953 8.018483 5.084948 6.742187 6.691271 10.199856 6.082485 9.232236 7.474703 2.507581 5.016703 0.000000 5.700850 11.006450 7.482150 11.217387 6.344275 5.552010 6.920011 5.507316 4.695084 3.445982 7.341133 6.228193 8.033566 5.309386 8.725602 6.712824 9.318636 5.865588 9.605913 6.536351 3.921023 2.174368 3.440265 1.095451 2.179791 11.674776 7.309895 13.130559 8.689194 6.739632 6.691295 8.021654 5.091883 9.229965 7.477113 10.201853 6.090839 5.016709 2.507580 4.347130 0.000000 6.469539 12.044947 7.765862 12.256310 6.231688 6.344328 7.816569 6.185817 5.421774 3.934109 8.615683 6.385073 8.617195 6.386924 10.002915 6.763480 10.004214 6.765155 10.610959 6.937665 3.441651 3.441650 2.180485 2.180492 1.095511 12.730451 7.364675 14.210150 8.704716 8.277330 6.565383 8.280187 6.568650 10.705701 7.211042 10.707843 7.213818 4.348648 4.348649 2.512414 2.512422 0.000000 8.679573 2.642825 11.799127 3.182255 13.578476 8.283401 6.790210 9.038508 9.120369 10.598942 6.370187 9.405305 6.022961 9.629276 5.063231 10.297209 4.616365 10.503305 4.013851 10.800873 11.284633 11.473827 12.693244 12.861557 13.425897 2.155866 13.158094 1.103556 14.079897 7.233374 9.183815 6.683736 9.587535 5.062656 10.755829 4.242227 11.101992 10.807230 11.154888 13.295906 13.580270 14.517859 0.000000 8.623239 3.344147 12.852247 2.641449 14.488023 8.753761 7.276968 9.714793 9.399668 10.881286 6.693320 10.272408 6.692684 10.271923 5.373815 11.291401 5.372996 11.291023 4.587031 11.752286 11.660288 11.660662 13.060992 13.061322 13.711827 2.148540 14.171857 1.099112 15.189451 7.430886 10.068279 7.429875 10.067350 5.179915 11.854972 5.178395 11.854345 11.256826 11.257507 13.720513 13.721073 14.805400 1.803572 0.000000 8.673986 2.647175 11.806076 3.177375 13.583797 8.283278 6.790447 9.040741 9.118049 10.596508 6.020389 9.636410 6.373614 9.404498 4.613625 10.511721 5.068142 10.298494 4.015734 10.806495 11.473314 11.280161 12.860755 12.688917 13.423304 2.155669 13.164476 1.103649 14.088380 6.679084 9.597028 7.238206 9.178844 4.236142 11.113262 5.070615 10.755145 11.156053 10.801110 13.580660 13.290345 14.515227 1.776362 1.803177 0.000000 11.024077 11.795885 2.643602 13.568276 3.182819 8.294007 9.033831 6.793137 9.056773 8.805946 9.399640 6.371332 9.620083 6.025667 10.291295 5.063738 10.494114 4.618856 10.793547 4.014804 8.984249 8.745791 9.084914 8.849415 9.017690 13.152805 2.155694 14.080593 1.103539 9.185729 7.234364 9.582722 6.687110 10.751765 5.062080 11.092393 4.245204 9.278555 8.865353 9.442248 9.036124 9.326457 14.012915 15.112302 13.909597 0.000000 11.326709 12.851851 3.344229 14.480119 2.641858 8.770356 9.715183 7.283000 9.333528 8.831493 10.272297 6.695686 10.266757 6.698074 11.290295 5.373974 11.285281 5.376930 11.748740 4.587900 8.761607 8.766897 8.613178 8.618551 8.539130 14.168792 2.148504 15.191342 1.099115 10.075758 7.434368 10.065638 7.438205 11.855749 5.177635 11.847348 5.183033 9.065582 9.074656 8.799565 8.808911 8.669879 15.113062 16.194423 15.120776 1.803555 0.000000 11.019303 11.796702 2.646298 13.566781 3.177083 8.290756 9.031821 6.790399 9.052219 8.800259 9.626332 6.018785 9.390348 6.373327 10.500661 4.611645 10.283688 5.067897 10.793505 4.014291 8.732578 8.984998 8.835433 9.084736 9.010283 13.152609 2.155639 14.081851 1.103645 9.594694 6.677277 9.169486 7.238586 11.103938 4.233240 10.739606 5.070973 8.847325 9.284716 9.016822 9.446761 9.318611 13.902418 15.112313 14.025054 1.776244 1.803130 0.000000 0.1742530 0.0784589 0.0574985 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= 302 304 304 306 306 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22366 NPrTT= 114654 LenC2= 17452 LenP2D= 53082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.87D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 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= 302 302 303 303 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1238.08178975729 -1238.04111048598 0.040679271309 -1238.38506221922 -0.343951733241 -1238.46541152083 -0.080349301608 -1238.60525826860 -0.139846747772 -1238.60988608638 -0.004627817783 -1238.61041749314 -0.000531406756 -1238.61067906581 -0.000261572671 -1238.61069356569 -0.000014499876 -1238.61069453421 -0.000000968520 -1238.61069474658 -0.000000212370 -1238.61069477141 -0.000000024836 -1238.61069477252 -0.000000001107 -1238.61069477273 -0.000000000207 -1238.61069477280 -0.000000000073 -1238.61069477285 -0.000000000047 -1238.61069477 16 1.225192405679e+03 -7.789065036935e+03 2.872165459272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347317 IEndB= 347317 NGot= 939524096 MDV= 939301990 LenX= 939301990 LenY= 939193308 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. -4.86281932e-01 1.54908940e+00 5.88474099e-04 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 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017308655 -0.015462254 -0.000001984 -0.003004663 0.020173203 0.000013116 0.009691492 0.017990614 -0.000004831 0.009062944 -0.069300010 -0.000043296 -0.031713014 -0.062117539 -0.000007566 0.006964013 0.010732540 -0.000002323 -0.003281750 -0.003903138 0.000001858 0.000220320 -0.007814750 -0.000004999 -0.009943364 -0.003630087 0.000006408 0.003988686 0.002616581 -0.000000781 -0.002231236 -0.000660949 0.005324399 0.001365742 -0.001430937 -0.005471530 -0.002235743 -0.000653786 -0.005321676 0.001374437 -0.001430412 0.005470997 0.001311255 0.000398457 0.001021014 -0.000946412 0.001122935 -0.000950155 0.001313153 0.000399253 -0.001024372 -0.000947814 0.001124376 0.000951535 0.000873798 0.002594793 0.000010044 0.000067408 0.002709126 -0.000011061 0.001187736 0.000305720 -0.004881810 0.001193234 0.000298440 0.004880602 -0.004378978 -0.002222115 -0.009316826 -0.004371286 -0.002231872 0.009318828 -0.009465366 -0.004485592 -0.000000216 -0.002503335 0.051790677 0.000008855 0.019576134 0.047832824 0.000047476 0.022102332 0.006570640 -0.000082818 -0.018652122 0.013750363 0.000076092 -0.002073256 -0.001140132 0.002864514 0.001550549 -0.001788624 -0.002873262 -0.002074509 -0.001133811 -0.002866528 0.001552411 -0.001785748 0.002873609 0.002712359 0.001733407 0.003166556 -0.001999352 0.002472777 -0.003068200 0.002710009 0.001736950 -0.003163405 -0.001997519 0.002474144 0.003066022 0.002655632 0.001204520 -0.003711717 0.002657247 0.001200727 0.003710986 -0.002172843 -0.000894854 -0.003892648 -0.002170583 -0.000898905 0.003893219 -0.004234038 -0.002061300 0.000000165 -0.002613398 -0.000355869 -0.001166616 -0.000847131 -0.001382627 0.000026618 -0.002576746 -0.000344656 0.001234189 0.002337037 -0.001270825 0.001132740 0.000355388 -0.001591480 -0.000030037 0.002302485 -0.001240792 -0.001201183 0.069300010 0.011414302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.62830865526 -1238.62833741233 -0.000028757063 -1238.62833656960 0.000000842728 -1238.62833771883 -0.000001149238 -1238.62833778281 -0.000000063975 -1238.62833780409 -0.000000021283 -1238.62833780501 -0.000000000915 -1238.62833780503 -0.000000000018 -1238.62833780501 0.000000000014 -1238.62833781 9 1.223655185706e+03 -7.712196428848e+03 2.834661631367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347317 IEndB= 347317 NGot= 939524096 MDV= 939301990 LenX= 939301990 LenY= 939193308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.17437 0.81404 0.75239 0.54349 0.85127 0.84372 0.92725 0.15290 0.17559 0.12372 1.17437 0.81405 0.75275 0.54144 0.89833 0.79659 0.92709 0.10477 0.22006 0.12510 1.17437 0.81404 0.75240 0.54349 0.85121 0.84374 0.92729 0.15269 0.17566 0.12389 1.17445 0.81401 0.77186 0.33987 0.75656 0.81036 0.96082 -0.03033 0.13716 -0.15027 1.17445 0.81401 0.77162 0.34169 0.79078 0.77638 0.96099 0.05832 0.04848 -0.14922 1.17441 0.81399 0.75447 0.55674 0.89221 0.78583 0.92711 0.07102 0.20711 0.17023 1.17441 0.81399 0.75446 0.55680 0.89228 0.78577 0.92709 0.07129 0.20699 0.17017 1.17441 0.81414 0.75612 0.52069 0.88799 0.78285 0.93403 0.06031 0.20157 0.08992 1.17441 0.81414 0.75612 0.52068 0.88794 0.78288 0.93404 0.05987 0.20184 0.09007 1.17443 0.81416 0.75701 0.53608 0.90477 0.78359 0.91056 0.15931 0.22112 -0.03223 1.17473 0.81404 0.81458 0.24223 0.83513 0.86498 0.71044 0.08973 0.06016 0.16142 1.17473 0.81404 0.81456 0.24281 0.79208 0.90795 0.71014 0.09277 0.05825 0.16129 1.17417 0.81433 0.72778 0.71113 0.88633 0.91992 0.93948 0.16166 0.19168 0.21309 1.17417 0.81433 0.72774 0.71119 0.92335 0.88281 0.93974 0.19119 0.16149 0.21334 0.51503 0.25419 0.51501 0.25569 0.51503 0.25435 0.51500 0.25571 0.51178 0.24284 0.51186 0.24166 0.51178 0.24282 0.51185 0.24162 0.51488 0.25111 0.51488 0.25100 0.51569 0.25464 0.51570 0.25465 0.51554 0.25323 0.50265 0.24608 0.50527 0.24630 0.50258 0.24609 0.50260 0.24569 0.50527 0.24648 0.50251 0.24561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.023241 -0.310691 -0.309745 -0.202908 -0.203981 0.169846 0.295046 0.365237 -0.474023 0.439566 -0.328658 -0.353267 -0.328783 -0.353398 -0.354543 -0.358742 -0.354558 -0.358774 0.415505 0.412503 -0.353114 -0.353252 -0.222037 -0.222002 -0.228814 0.232561 0.231375 -0.739576 -0.739347 0.230788 0.229295 0.230623 0.229283 0.245377 0.246483 0.245396 0.246526 0.234009 0.234116 0.229666 0.229659 0.231225 0.251267 0.248430 0.251333 0.251713 0.248255 0.251889 0.00000 -5.90598276e-01 1.57796333e+00 2.88451748e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5012 4.0108 0.0073 4.2825 -163.8036 -174.3327 -155.5982 11.3691 0.1070 -0.0729 0.7746 -9.7545 8.9800 11.3691 0.1070 -0.0729 60.4485 161.4729 0.0853 -125.4652 216.9792 0.3962 -17.1119 36.6254 0.0138 -0.0162 -13862.1724 -6109.4407 -855.9465 656.4145 5.0950 -157.6515 -0.3371 1.1424 0.3420 -2873.7608 -2521.9528 -1088.1773 -1.0095 0.2635 55.8778 0 -1238.6283378 5.539E-9 1.054E-4 0.575862,-7.2522522,6.6763903,8.4526621,0.0795792,-0.0541669 C01 [X(C24H19Br1O4)] -0.5905983 1.5779633 0.0028845 @ -0.000013140 -0.000007855 -0.000000234 -0.000114058 -0.000143260 -0.000074726 0.000050040 -0.000164672 0.000187430 0.000006480 0.000052332 -0.000129861 0.000011556 0.000055865 0.000292624 -0.000278912 -0.000057163 -0.000004992 0.000113863 0.000009571 0.000005539 0.000007792 0.000042834 -0.000010338 0.000347717 -0.000091240 0.000008561 -0.000150529 -0.000009300 -0.000000942 -0.000012583 0.000034951 0.000011940 0.000027682 0.000006861 -0.000017898 -0.000016020 0.000041596 -0.000011997 0.000027157 0.000003841 0.000025845 -0.000014269 -0.000031034 0.000039398 -0.000004119 -0.000021958 -0.000040994 -0.000026752 -0.000039705 -0.000038128 0.000019957 -0.000038866 0.000036108 0.000200596 0.000186677 -0.000022645 -0.000106818 0.000229347 0.000041337 0.000009533 0.000026596 0.000011751 0.000011965 0.000021258 -0.000011467 -0.000011428 -0.000006885 -0.000045719 -0.000010511 -0.000006768 0.000047193 -0.000039759 -0.000013383 -0.000000751 0.000026423 -0.000045639 0.000363068 -0.000034674 -0.000038119 -0.000832533 -0.000101192 -0.000017962 -0.000119606 0.000088206 -0.000046606 0.000274458 -0.000017950 -0.000013068 0.000015447 0.000004158 -0.000017551 -0.000016638 -0.000018966 -0.000010366 -0.000017248 0.000007402 -0.000017099 0.000016903 0.000027251 0.000004305 0.000012473 -0.000020838 0.000015238 -0.000011391 0.000027990 0.000004987 -0.000011657 -0.000020325 0.000019580 0.000010418 0.000014127 0.000009715 -0.000031189 0.000014429 0.000009423 0.000031261 -0.000011245 -0.000006582 -0.000020503 -0.000011168 -0.000007019 0.000020708 -0.000029683 -0.000013617 0.000000016 0.000045067 0.000021161 -0.000020155 0.000048919 0.000013411 -0.000011443 -0.000000628 -0.000011867 0.000014561 -0.000052538 0.000068221 0.000022305 -0.000038052 0.000034141 0.000025893 0.000017845 -0.000034327 -0.000012181 432.15839999999963 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000192824 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H19BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.15839999999963 0 1 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30293.inp" -scrdir="/scratch/" chk=000192824-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 000192824 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 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 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 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| 0.000832 0.000115 0.029891 0.008135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.817215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2415.2512565393 329 767 329 101 101 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.15839999999963 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.441493 0.000000 8.544995 9.508934 0.000000 5.991587 2.349388 11.157663 0.000000 8.811279 11.167569 2.349299 12.523449 0.000000 2.912464 5.755404 5.763110 6.415669 6.438334 0.000000 3.223543 4.253180 6.508104 5.020946 7.571468 1.503601 0.000000 4.339860 6.513530 4.253701 7.562987 5.031070 1.511363 2.555392 0.000000 1.993430 6.654787 6.590992 6.895923 6.829501 1.361148 2.534305 2.485811 0.000000 2.917662 8.129673 6.498117 8.358753 6.217313 2.556834 3.946367 3.022201 1.487665 0.000000 3.811957 3.738529 7.041416 4.558512 8.235038 2.536880 1.418155 3.404807 3.428354 4.800531 0.000000 5.189647 7.047271 3.738339 8.226405 4.563861 2.544153 3.404180 1.418303 3.377533 3.689941 4.474627 0.000000 3.816693 3.738533 7.036681 4.558484 8.230557 2.536886 1.418151 3.402300 3.430550 4.802396 2.443559 3.745288 0.000000 5.190211 7.045127 3.738271 8.226578 4.566876 2.544109 3.403121 1.418299 3.378248 3.691319 3.747219 2.443034 4.470558 0.000000 4.766309 2.452705 7.992465 3.485898 9.406753 3.835869 2.459375 4.649839 4.721192 6.146308 1.410815 5.552298 2.827057 4.980896 0.000000 6.548611 7.997015 2.452513 9.398152 3.487555 3.843766 4.647392 2.460007 4.662656 4.741324 5.550311 1.410926 4.976291 2.826693 6.565646 0.000000 4.770070 2.452718 7.988327 3.485812 9.402850 3.835875 2.459375 4.648019 4.722778 6.147758 2.827063 4.980185 1.410814 5.548393 2.456201 6.085600 0.000000 6.549053 7.995184 2.452408 9.398357 3.491458 3.843744 4.646647 2.460011 4.663162 4.742360 4.979421 2.826699 5.545597 1.410932 6.087559 2.455754 6.561157 0.000000 5.163181 1.436048 8.410533 2.806301 9.922140 4.321716 2.818589 5.140737 5.230944 6.700546 2.428343 5.744591 2.428338 5.742707 1.407585 6.781135 1.407582 6.779590 0.000000 7.113403 8.415445 1.435548 9.915402 2.808204 4.330475 5.138309 2.819860 5.168694 5.171644 5.742435 2.428663 5.738107 2.428658 6.781148 1.407593 6.777513 1.407584 7.226560 0.000000 3.709815 8.928072 6.693145 9.148258 6.159895 3.448614 4.804587 3.697418 2.522554 1.419383 5.880523 3.848257 5.349346 4.561248 7.166101 4.792207 6.734754 5.384406 7.513556 5.468414 0.000000 3.707998 8.927861 6.696917 9.148710 6.165201 3.449708 4.805099 3.699942 2.522510 1.419387 5.347855 4.562494 5.882473 3.853032 6.733376 5.386483 7.167508 4.797091 7.513521 5.472046 2.449091 0.000000 4.918582 10.320266 7.051793 10.534844 6.037584 4.737796 6.154326 4.751458 3.818045 2.455492 7.169360 4.796484 6.741204 5.385232 8.494304 5.455560 8.134268 5.982309 8.899394 6.001842 1.411407 2.825568 0.000000 4.917213 10.320079 7.055366 10.535233 6.042989 4.738589 6.154722 4.753416 3.818014 2.455495 6.739800 5.385836 7.171159 4.800810 8.132942 5.983789 8.495660 5.460262 8.899361 6.005144 2.825574 1.411402 2.446537 0.000000 5.426344 10.953707 7.226223 11.167891 5.976983 5.268974 6.732049 5.202284 4.326274 2.838609 7.541585 5.488610 7.543163 5.490425 8.922644 6.016182 8.923975 6.017771 9.520504 6.253779 2.449048 2.449046 1.414142 1.414149 0.000000 6.709763 1.424250 10.825135 1.242968 12.382576 6.613314 5.130869 7.569860 7.310694 8.797538 4.597722 8.158061 4.597496 8.157179 3.323857 9.208735 3.323519 9.208011 2.460996 9.675040 9.593100 9.593267 10.993909 10.994050 11.635106 0.000000 9.236742 10.828641 1.424393 12.376763 1.243010 6.628964 7.571019 5.136601 7.244812 6.864717 8.158717 4.600902 8.154313 4.601785 9.209627 3.325264 9.205756 3.326457 9.674700 2.462175 6.906341 6.910472 6.977893 6.981975 7.014631 12.114171 0.000000 8.220830 2.392187 11.854782 2.474458 13.556351 8.026349 6.527794 8.881713 8.788402 10.276059 5.940614 9.406964 5.941953 9.404582 4.587134 10.364161 4.588867 10.362056 3.745900 10.795017 11.062199 11.061320 12.465717 12.464933 13.114663 1.511969 13.193343 0.000000 10.710368 11.851950 2.392170 13.545743 2.474596 8.038715 8.878314 6.531251 8.722649 8.376003 9.402773 5.941660 9.396270 5.944854 10.359434 4.586948 10.353558 4.591087 10.788492 3.746150 8.394073 8.400041 8.420888 8.426827 8.436167 13.187886 1.511821 14.174025 0.000000 3.949028 4.620537 6.962968 5.325979 8.015330 2.744838 2.178770 3.471028 3.457272 4.649872 1.095238 4.745522 3.437008 3.449751 2.171588 5.724442 3.922270 4.700542 3.421295 5.687040 5.890655 4.905804 7.069421 6.273345 7.235668 5.414094 7.996572 6.713427 9.251410 0.000000 5.005958 6.962684 4.620268 8.000913 5.333924 2.749991 3.468114 2.178801 3.421321 3.804161 4.742915 1.095389 3.444247 3.436706 5.722262 2.171728 4.696502 3.922085 5.684131 3.421646 3.687997 4.925309 4.725799 5.742767 5.660718 7.989670 5.418625 9.248190 6.714946 5.196697 0.000000 3.957284 4.620520 6.954368 5.325979 8.007090 2.744886 2.178791 3.466634 3.461227 4.653369 3.437026 3.444306 1.095241 4.739880 3.922267 4.693391 2.171562 5.717229 3.421275 5.679196 4.908927 5.894046 6.276215 7.072620 7.238655 5.413762 7.988509 6.715526 9.239572 4.343476 2.847131 0.000000 5.007014 6.958773 4.620166 8.001190 5.338538 2.749918 3.466239 2.178797 3.422601 3.806586 3.444150 3.436706 4.738814 1.095388 4.695035 3.922079 5.717747 2.171729 5.680696 3.421639 4.925619 3.693827 5.743797 4.731265 5.663911 7.988020 5.419970 9.243828 6.719977 2.850595 4.343399 5.192022 0.000000 5.499427 2.671875 8.596464 3.605919 10.052036 4.722088 3.456201 5.469180 5.546483 6.922370 2.187138 6.459256 3.921234 5.577707 1.094280 7.390446 3.441624 6.629710 2.171127 7.448512 8.037454 7.347374 9.326373 8.739305 9.640471 3.364685 9.819017 4.433338 10.917740 2.517178 6.722591 5.016424 5.131022 0.000000 7.315629 8.599110 2.671625 10.041732 3.604442 4.729486 5.465843 3.456760 5.489885 5.503725 6.456173 2.187305 5.571612 3.920864 7.388851 1.094273 6.625813 3.441139 7.446636 2.170867 5.310217 6.233161 5.868451 6.714272 6.548797 9.816445 3.364505 10.920650 4.431621 6.723904 2.517332 5.128204 5.016233 8.253064 0.000000 5.505161 2.671888 8.589699 3.605742 10.045611 4.722099 3.456201 5.466462 5.548861 6.924639 3.921236 5.575616 2.187142 6.454198 3.441618 6.625753 1.094277 7.384146 2.171116 7.442693 7.349716 8.039560 8.741576 9.328462 9.642643 3.364075 9.812631 4.436488 10.907924 5.016423 5.131468 2.517146 6.717297 4.334868 7.017150 0.000000 7.316336 8.596111 2.671440 10.042080 3.611092 4.729462 5.464733 3.456770 5.490651 5.505306 5.574275 3.920868 6.450997 2.187323 6.627098 3.441131 7.383524 1.094272 7.444163 2.170847 6.231784 5.315908 6.713601 5.874280 6.551376 9.815255 3.366570 10.917132 4.439162 5.135327 5.016238 6.716461 2.517353 7.020599 4.334301 8.245799 0.000000 3.736152 8.576722 6.874965 8.792089 6.550040 3.476219 4.649693 3.811329 2.729840 2.177919 5.885342 3.693062 4.903401 4.925401 7.061676 4.727440 6.262457 5.746687 7.203025 5.646768 1.095722 3.440479 2.179704 3.921264 3.443227 9.222564 7.190575 10.666799 8.642285 6.095621 3.227393 4.280937 5.412853 8.017223 5.101896 6.744030 6.698627 0.000000 3.732943 8.576327 6.881484 8.792917 6.558895 3.478140 4.650627 3.815671 2.729762 2.177921 4.902158 4.928630 5.887423 3.700316 6.261106 5.751113 7.063064 4.735042 7.202955 5.653010 3.440478 1.095723 3.921259 2.179699 3.443227 9.222865 7.197619 10.665176 8.652571 4.278003 5.414302 6.099027 3.235940 6.741599 6.702378 8.019194 5.110469 4.342952 0.000000 5.702947 11.006759 7.476159 11.216735 6.335123 5.550806 6.919383 5.504309 4.695126 3.445977 8.031721 5.303539 7.342314 6.226319 9.317307 5.858769 8.726867 6.709636 9.605966 6.530958 2.174369 3.921016 1.095451 3.440266 2.179785 11.674537 7.302965 13.131877 8.678954 8.018483 5.084948 6.742186 6.691271 10.199857 6.082486 9.232236 7.474703 2.507581 5.016704 0.000000 5.700850 11.006450 7.482149 11.217386 6.344275 5.552009 6.920010 5.507314 4.695083 3.445981 7.341133 6.228193 8.033565 5.309385 8.725602 6.712824 9.318635 5.865587 9.605913 6.536350 3.921022 2.174367 3.440264 1.095450 2.179791 11.674775 7.309894 13.130558 8.689193 6.739631 6.691295 8.021653 5.091882 9.229965 7.477113 10.201852 6.090838 5.016708 2.507580 4.347130 0.000000 6.469540 12.044948 7.765861 12.256311 6.231688 6.344328 7.816570 6.185817 5.421774 3.934110 8.615684 6.385074 8.617195 6.386925 10.002916 6.763480 10.004215 6.765155 10.610960 6.937666 3.441652 3.441650 2.180485 2.180492 1.095511 12.730452 7.364675 14.210150 8.704717 8.277330 6.565384 8.280187 6.568651 10.705702 7.211043 10.707843 7.213818 4.348648 4.348649 2.512415 2.512422 0.000000 8.679573 2.642826 11.799126 3.182255 13.578476 8.283402 6.790209 9.038508 9.120370 10.598942 6.370187 9.405304 6.022962 9.629276 5.063231 10.297209 4.616364 10.503305 4.013851 10.800874 11.284632 11.473827 12.693244 12.861557 13.425897 2.155866 13.158095 1.103556 14.079897 7.233374 9.183815 6.683736 9.587535 5.062656 10.755829 4.242227 11.101992 10.807230 11.154887 13.295905 13.580270 14.517860 0.000000 8.623239 3.344147 12.852247 2.641450 14.488023 8.753761 7.276968 9.714793 9.399668 10.881286 6.693320 10.272408 6.692684 10.271923 5.373815 11.291401 5.372995 11.291023 4.587031 11.752287 11.660288 11.660662 13.060992 13.061322 13.711827 2.148539 14.171857 1.099112 15.189452 7.430885 10.068279 7.429876 10.067349 5.179915 11.854972 5.178395 11.854345 11.256826 11.257507 13.720512 13.721073 14.805400 1.803573 0.000000 8.673985 2.647175 11.806076 3.177375 13.583797 8.283278 6.790446 9.040741 9.118049 10.596508 6.020388 9.636409 6.373613 9.404498 4.613625 10.511721 5.068141 10.298494 4.015735 10.806495 11.473313 11.280161 12.860755 12.688917 13.423304 2.155669 13.164476 1.103649 14.088380 6.679084 9.597028 7.238206 9.178844 4.236141 11.113262 5.070615 10.755144 11.156053 10.801110 13.580659 13.290344 14.515227 1.776362 1.803177 0.000000 11.024077 11.795884 2.643602 13.568276 3.182819 8.294007 9.033831 6.793137 9.056773 8.805947 9.399640 6.371332 9.620082 6.025666 10.291295 5.063738 10.494114 4.618856 10.793547 4.014804 8.984249 8.745791 9.084914 8.849415 9.017690 13.152805 2.155694 14.080593 1.103539 9.185728 7.234364 9.582722 6.687111 10.751765 5.062080 11.092393 4.245205 9.278555 8.865354 9.442249 9.036124 9.326457 14.012915 15.112302 13.909597 0.000000 11.326709 12.851850 3.344229 14.480119 2.641858 8.770356 9.715183 7.283000 9.333528 8.831493 10.272297 6.695686 10.266757 6.698074 11.290295 5.373973 11.285281 5.376930 11.748740 4.587899 8.761607 8.766897 8.613178 8.618551 8.539130 14.168792 2.148503 15.191342 1.099114 10.075758 7.434368 10.065638 7.438205 11.855749 5.177635 11.847348 5.183034 9.065582 9.074657 8.799566 8.808911 8.669879 15.113062 16.194423 15.120776 1.803555 0.000000 11.019303 11.796702 2.646298 13.566782 3.177082 8.290757 9.031822 6.790399 9.052219 8.800260 9.626333 6.018785 9.390348 6.373326 10.500662 4.611645 10.283689 5.067897 10.793505 4.014291 8.732578 8.984998 8.835433 9.084736 9.010283 13.152610 2.155639 14.081851 1.103645 9.594693 6.677278 9.169486 7.238587 11.103939 4.233240 10.739607 5.070973 8.847325 9.284716 9.016823 9.446761 9.318611 13.902418 15.112313 14.025054 1.776244 1.803129 0.000000 C24H19BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.15839999999963 AuxInfo=1/0/N:28,29,25,23,24,21,22,11,13,12,14,15,17,16,18,26,27,7,8,10,19,20,6,9,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:48BrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s8;s7;s8;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s10;s21;s22;s23s24;s2s4;s3s5;s26;s27;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1742530 0.0784589 0.0574985 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= 22366 NPrTT= 114654 LenC2= 17452 LenP2D= 53082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.87D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 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= 305 305 305 305 305 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1238.11226683075 -1237.95838870733 0.153878123425 -1238.37315748375 -0.414768776420 -1238.34547134534 0.027686138403 -1238.56249232663 -0.217020981291 -1238.62645906825 -0.063966741612 -1238.62718136835 -0.000722300107 -1238.62822230586 -0.001040937502 -1238.62826767983 -0.000045373971 -1238.62827049387 -0.000002814041 -1238.62827136135 -0.000000867481 -1238.62827148767 -0.000000126319 -1238.62827150452 -0.000000016850 -1238.62827150754 -0.000000003026 -1238.62827150812 -0.000000000573 -1238.62827150812 -0.000000000003 -1238.62827151 16 1.223655695494e+03 -7.712197645752e+03 2.834662422211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 347857 IEndB= 347857 NGot= 939524096 MDV= 939301450 LenX= 939301450 LenY= 939192768 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523283 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= 650000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 5.93D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.54D+02 3.81D+00. 144 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 8.09D-01 7.12D-02. 144 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 9.48D-04 2.23D-03. 121 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.79D-07 3.19D-05. 23 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.10D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 4.92D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 723 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.190 10.255 263.607 -0.098 0.074 225.994 592.085 18.480 461.974 -0.288 0.163 506.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9101.300S 2017-10-18T16:41:15.000+02:00 -18.81491 -18.81230 -18.77152 -18.76891 -10.04179 -10.03913 -9.97504 -9.97215 -9.96553 -9.93567 -9.93251 -9.92941 -9.92850 -9.92109 -9.92106 -9.92076 -9.92075 -9.91833 -9.91831 -9.91791 -9.91790 -9.91606 -9.91379 -9.91339 -9.91337 -9.91217 -9.91152 -9.91145 -1.01689 -1.01425 -0.94665 -0.94398 -0.80798 -0.78901 -0.78815 -0.76123 -0.72748 -0.70981 -0.69864 -0.69270 -0.68937 -0.68900 -0.68045 -0.67242 -0.64603 -0.59050 -0.58051 -0.57134 -0.56343 -0.55382 -0.55123 -0.52335 -0.51919 -0.50267 -0.47292 -0.46218 -0.44559 -0.44375 -0.44257 -0.43466 -0.42961 -0.42085 -0.41700 -0.41375 -0.40944 -0.40858 -0.40816 -0.40310 -0.39839 -0.39108 -0.38667 -0.38239 -0.37983 -0.37912 -0.36795 -0.36591 -0.35006 -0.34624 -0.34254 -0.33832 -0.33312 -0.32735 -0.32411 -0.32034 -0.31980 -0.31222 -0.31088 -0.30007 -0.28079 -0.26986 -0.26716 -0.25003 -0.24229 -0.24165 -0.23825 -0.23663 -0.23109 -0.22963 -0.22764 -0.21869 -0.21350 -0.07322 -0.05843 -0.05439 -0.05355 -0.05230 -0.04648 -0.04278 -0.03622 -0.03609 -0.01571 0.04412 0.04776 0.06106 0.06314 0.06399 0.07421 0.08193 0.09156 0.09531 0.09978 0.10300 0.10871 0.11344 0.11746 0.12716 0.12842 0.13019 0.13235 0.13807 0.13957 0.14010 0.14311 0.14749 0.15270 0.16000 0.16084 0.16512 0.16669 0.16919 0.17575 0.18216 0.18932 0.19130 0.19133 0.20119 0.21242 0.21744 0.22076 0.22606 0.22865 0.23403 0.23673 0.24225 0.24491 0.24564 0.25309 0.26141 0.26592 0.26639 0.27563 0.28002 0.28495 0.28555 0.28783 0.29277 0.30015 0.30527 0.30565 0.31309 0.31790 0.32009 0.32465 0.33917 0.33952 0.34187 0.34527 0.34803 0.35425 0.35747 0.35898 0.36287 0.36533 0.36907 0.37235 0.37408 0.38090 0.38632 0.39214 0.39235 0.39528 0.39849 0.40296 0.41155 0.41224 0.41686 0.41932 0.42496 0.42651 0.43259 0.44075 0.44702 0.44771 0.45123 0.46780 0.47243 0.48284 0.48870 0.48946 0.49190 0.49486 0.49521 0.51183 0.52505 0.53038 0.54554 0.54781 0.55316 0.55418 0.56449 0.58464 0.60150 0.60193 0.61464 0.61643 0.61839 0.61939 0.63182 0.63527 0.63636 0.64303 0.65087 0.66623 0.66690 0.67870 0.68557 0.68994 0.69860 0.70057 0.70517 0.71848 0.71951 0.73480 0.73661 0.75201 0.75412 0.78716 0.80667 0.82293 0.83775 0.85760 0.85904 0.86860 0.87506 0.88929 0.89337 0.90995 0.92303 0.92488 0.92670 0.93478 0.93718 0.94651 0.96123 0.96991 0.98452 0.99466 1.00803 1.01325 1.02445 1.03390 1.04117 1.04985 1.05136 1.05251 1.05772 1.08894 1.09045 1.09903 1.12032 1.15317 1.16836 1.17094 1.20847 1.21549 1.22531 1.24137 1.25716 1.28515 1.30010 1.32446 1.37955 1.38716 1.46197 1.50314 1.52833 1.63290 1.63601 1.73821 1.74931 7.58996 22.25288 22.35265 22.35530 22.38153 22.39765 22.47851 22.53850 22.54815 22.55746 22.56823 22.56894 22.57738 22.60005 22.60251 22.62047 22.64672 22.66483 22.68100 22.68413 22.70639 22.74663 22.75800 22.77873 22.79838 41.51160 41.51448 41.53748 41.54204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.023379 -0.310804 -0.309770 -0.203043 -0.203993 0.169616 0.295244 0.365256 -0.474061 0.439952 -0.328757 -0.353274 -0.328880 -0.353399 -0.354623 -0.358770 -0.354630 -0.358801 0.415632 0.412575 -0.353236 -0.353370 -0.222071 -0.222037 -0.228862 0.232805 0.231438 -0.739575 -0.739363 0.230826 0.229304 0.230659 0.229292 0.245379 0.246484 0.245399 0.246527 0.233995 0.234103 0.229666 0.229660 0.231243 0.251261 0.248432 0.251327 0.251716 0.248259 0.251892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O O C C C C C C C C C C C C C C C C C C C C C C C C 0.023379 -0.310804 -0.309770 -0.203043 -0.203993 0.169616 0.295244 0.365256 -0.474061 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