Gaussian 09 GINC-KIMIK2131 CBGUSER 000044267 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.25439999999975 0 1 AuxInfo=1/0/N:28,27,24,23,22,21,20,19,18,17,16,13,15,14,26,25,12,11,10,9,6,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:48OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s6;s1s7;s2s8;s12s13;s9;s10;s11;s12;s17;s18s21;s19;s20s23;s1s3;s2s4;s25;s26;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26868.inp" -scrdir="/scratch/" chk=000044267.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044267 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 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 1 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 1.0078250 0 0 0 0 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 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 R51 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 27 28 28 28 14 25 15 26 25 26 6 7 11 8 13 9 14 10 15 10 17 18 12 19 16 20 16 29 30 31 32 33 34 21 35 22 36 23 37 24 38 22 39 40 24 41 42 27 28 43 44 45 46 47 48 1.419 1.3686 1.4173 1.3695 1.2236 1.2235 1.4165 1.4185 1.4409 1.4058 1.3976 1.408 1.5017 1.4014 1.5068 1.4066 1.4057 1.4054 1.4194 1.4177 1.3965 1.4054 1.3907 1.0841 1.0928 1.0916 1.0947 1.0948 1.0886 1.3952 1.0827 1.3947 1.0843 1.3977 1.0681 1.3913 1.0886 1.3908 1.0862 1.0862 1.386 1.0867 1.0857 1.4987 1.4987 1.0929 1.0929 1.0938 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 15 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 5 5 12 11 11 16 6 6 16 1 1 1 7 7 30 2 2 2 8 8 32 12 12 13 9 9 21 10 10 22 11 11 23 12 12 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 3 2 2 4 25 25 25 43 43 44 26 26 26 46 46 47 1 2 5 5 5 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 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 25 26 7 11 11 8 13 13 9 14 14 10 15 15 10 17 17 9 18 18 12 19 19 16 20 20 16 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 34 21 35 35 22 36 36 23 37 37 24 38 38 22 39 39 21 40 40 24 41 41 23 42 42 3 27 27 4 28 28 43 44 45 44 45 45 46 47 48 47 48 48 115.9145 115.9628 116.6344 119.189 124.1767 120.6659 119.9316 119.4025 122.9298 123.3688 113.7014 121.703 119.6249 118.6721 119.1654 121.6657 119.169 118.9016 121.6449 119.4535 119.2156 124.2044 116.58 119.9134 120.6447 119.4419 120.9351 124.221 114.8072 109.0102 108.0197 118.6033 112.7396 114.084 93.3941 108.805 110.8014 110.3921 112.8704 112.4172 101.4224 120.8153 120.6502 118.533 120.8159 126.0322 113.0313 120.7048 123.7587 115.5066 122.217 128.2658 108.3287 121.026 120.5449 118.4289 119.935 120.1198 119.9376 119.9219 120.0653 120.0097 119.9815 120.1371 119.8288 119.5507 120.1705 120.2757 125.9451 109.9927 124.0622 125.8946 110.0515 124.0539 109.7878 109.7729 109.3843 110.6569 108.6041 108.6035 109.789 109.7856 109.3913 110.6427 108.5975 108.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 25 25 25 14 14 26 26 26 15 15 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 10 10 10 7 7 17 17 7 7 10 10 8 8 9 9 5 5 19 19 5 5 12 12 11 11 20 20 11 11 16 16 6 6 29 29 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 17 17 39 39 19 19 41 41 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 14 14 14 25 25 15 15 15 26 26 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 10 10 10 10 17 17 17 17 18 18 18 18 12 12 12 12 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 7 30 31 3 27 8 32 33 4 28 8 13 8 13 9 14 9 14 12 19 12 19 10 15 10 15 16 29 16 29 10 17 10 17 1 30 31 1 30 31 9 18 9 18 2 32 33 2 32 33 8 18 8 18 21 35 21 35 22 36 22 36 16 20 16 20 23 37 23 37 13 34 13 34 24 38 24 38 12 34 12 34 22 39 22 39 21 40 21 40 24 41 24 41 23 42 23 42 18 40 18 40 20 42 20 42 43 44 45 43 44 45 46 47 48 46 47 48 -179.9949 57.1849 -47.1918 -0.006 179.9787 179.9988 55.3493 -56.1958 -0.0058 179.9775 -0.0075 179.9955 179.9974 0.0004 0.0094 179.9443 -179.9957 -0.0609 0.0008 -179.9982 -179.994 0.0071 0.0092 179.9876 -179.9938 -0.0153 -0.0036 -177.6842 179.9993 2.3187 -0.0125 179.9982 -179.9531 0.0576 90.0559 -149.9995 -45.0685 -90.0038 29.9408 134.8718 -0.0119 -179.9973 -179.9906 0.024 -89.9833 33.4387 147.4246 89.9959 -146.5822 -32.5962 0.0133 179.999 -179.9971 -0.0114 179.9993 4.2792 0.01 -175.7101 179.9967 -2.0819 0.0114 177.9327 0.0013 -179.9934 -179.9996 0.0056 -179.994 -13.9554 0.007 166.0456 -0.0046 179.5335 179.9902 -0.4716 -0.012 -179.8637 179.9933 0.1415 0.0058 -179.5419 177.8931 -1.6547 -0.0083 -179.0097 176.2316 -2.7697 -0.0097 179.3432 -178.095 1.2579 -0.0136 177.345 -168.5027 8.8559 0.0055 -179.3575 179.8603 0.4974 0.0081 -179.3452 179.0112 -0.342 0.0071 179.3693 -177.3597 2.0026 60.8101 -61.0424 179.8887 -119.2049 118.9426 -0.1263 60.8673 -60.9766 179.9429 -119.1489 119.0072 -0.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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= 21736 NPrTT= 112276 LenC2= 18249 LenP2D= 56389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.11D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00208 0.00544 0.00775 0.00806 0.01133 0.01355 0.01549 0.01620 0.01770 0.01823 0.01853 0.01994 0.02003 0.02028 0.02048 0.02070 0.02074 0.02101 0.02105 0.02109 0.02140 0.02159 0.02170 0.02174 0.02191 0.02196 0.02200 0.02208 0.02227 0.02248 0.02478 0.02644 0.02683 0.04023 0.04303 0.04587 0.06779 0.07158 0.07268 0.07425 0.07475 0.07628 0.07913 0.08746 0.11928 0.12089 0.14034 0.14145 0.15057 0.15818 0.15937 0.15970 0.15983 0.15995 0.15996 0.16004 0.16011 0.16044 0.16100 0.16161 0.16228 0.16440 0.16567 0.16984 0.21325 0.21932 0.22051 0.22381 0.22552 0.22670 0.23240 0.24002 0.24289 0.24318 0.24549 0.24599 0.24807 0.25160 0.25397 0.25788 0.26596 0.27728 0.30643 0.31102 0.31769 0.31923 0.32665 0.33456 0.34222 0.34378 0.34393 0.34417 0.34457 0.34470 0.34489 0.34726 0.34921 0.34953 0.34974 0.35018 0.35115 0.35207 0.35255 0.35268 0.35323 0.35478 0.35699 0.36219 0.37464 0.37969 0.38093 0.39132 0.39987 0.40719 0.40834 0.41555 0.41957 0.43252 0.43732 0.43919 0.44665 0.44891 0.45303 0.45742 0.45834 0.45964 0.46226 0.46465 0.47273 0.48189 0.50022 0.52140 0.54584 0.60673 0.78235 0.91215 0.93894 RFO step: Lambda=-2.46475099D-09. 1 2 3 0.00070081 0.00000100 0.00000000 0.00000099 0.00000020 0.00000020 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 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.86163 2.64702 2.85673 2.64533 2.36683 2.36790 2.77121 2.69804 2.79859 2.68966 2.74957 2.72357 2.86056 2.70885 2.86075 2.74385 2.72331 2.72120 2.72553 2.70453 2.73215 2.69443 2.59849 2.06500 2.08167 2.07843 2.07715 2.07867 2.07153 2.63370 2.06557 2.63162 2.06641 2.65711 2.06284 2.64887 2.07206 2.70309 2.06990 2.07013 2.68271 2.07055 2.06986 2.85936 2.85899 2.08619 2.08523 2.07735 2.08709 2.08372 2.07749 2.05984 2.04763 2.06390 2.05895 2.15973 2.10405 2.07257 2.10577 2.09901 2.12705 2.05206 2.09713 2.11743 2.06764 2.09451 2.12671 2.06192 2.07929 2.12802 2.07515 2.08239 2.15856 2.04017 2.08598 2.10267 2.09164 2.12410 2.08752 2.07151 1.94615 1.87087 1.83745 1.95364 1.94732 1.90317 1.93766 1.88453 1.81310 1.97758 1.94209 1.90076 2.11539 2.06725 2.09780 2.11832 2.09846 2.06623 2.11649 2.08460 2.08150 2.12149 2.09706 2.06249 2.11167 2.06977 2.10128 2.09994 2.09089 2.09225 2.09289 2.09835 2.09194 2.10675 2.08348 2.09273 2.07632 2.10447 2.10152 2.15775 1.92134 2.20402 2.15749 1.92287 2.20279 1.91815 1.92517 1.91396 1.87331 1.91521 1.91769 1.91257 1.92868 1.91452 1.87396 1.90945 1.92419 2.22588 0.08202 -1.94280 -0.02739 3.12605 1.97179 -0.20586 -2.22235 0.03160 -3.10261 0.17408 -2.92511 -3.00373 0.18027 -0.22843 2.80254 2.95163 -0.30058 -0.24988 2.82033 2.85335 -0.35964 0.02463 -3.06840 3.12301 0.02998 0.00277 -3.12719 -3.09638 0.05685 0.08830 -3.04277 -2.94734 0.20479 1.70641 -2.48102 -0.34278 -1.54296 0.55280 2.69104 -0.16758 3.01548 2.92682 -0.17330 -1.71804 0.40610 2.55488 1.47131 -2.68773 -0.53895 0.11284 -3.06896 -3.03890 0.06249 3.08831 -0.03270 -0.04294 3.11924 3.06161 -0.11708 -0.03860 3.06589 0.13913 -3.08433 -2.93585 0.12387 3.10353 -0.10975 -0.10786 2.96205 0.04839 3.11064 -3.01186 0.05039 -0.05181 3.12210 3.00765 -0.10162 -0.12128 3.10103 3.00878 -0.05209 -0.00256 -3.12891 3.11882 -0.00753 -0.00729 3.12932 -3.11185 0.02476 0.01822 3.13678 -3.05306 0.06550 -0.04155 -3.13835 3.06715 -0.02965 0.02847 -3.10816 -3.12837 0.01819 0.05881 -3.12750 -3.05963 0.03725 1.06664 -0.99547 -3.10978 -2.06272 2.15835 0.04405 1.18938 -0.87222 -2.99727 -1.94458 2.27700 0.15195 -0.00001 0.00001 0.00000 0.00002 -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 0.00000 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 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0.00002 0.00003 0.00004 0.00008 0.00024 0.00025 0.00026 0.00005 0.00015 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00023 0.00021 0.00020 0.00022 0.00021 0.00019 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00055 0.00054 0.00050 0.00058 0.00058 0.00054 0.00276 0.00279 0.00255 0.00287 0.00289 0.00265 2.86161 2.64703 2.85672 2.64536 2.36683 2.36789 2.77120 2.69803 2.79859 2.68965 2.74957 2.72357 2.86057 2.70884 2.86074 2.74385 2.72330 2.72120 2.72552 2.70452 2.73215 2.69443 2.59849 2.06501 2.08167 2.07844 2.07716 2.07867 2.07153 2.63370 2.06557 2.63163 2.06642 2.65711 2.06284 2.64887 2.07206 2.70308 2.06990 2.07012 2.68270 2.07055 2.06986 2.85936 2.85898 2.08620 2.08522 2.07735 2.08714 2.08369 2.07749 2.05984 2.04763 2.06389 2.05895 2.15973 2.10405 2.07257 2.10577 2.09901 2.12705 2.05205 2.09713 2.11742 2.06765 2.09451 2.12671 2.06192 2.07929 2.12802 2.07515 2.08239 2.15855 2.04018 2.08598 2.10267 2.09164 2.12410 2.08752 2.07151 1.94614 1.87087 1.83746 1.95364 1.94732 1.90316 1.93764 1.88453 1.81313 1.97759 1.94210 1.90074 2.11539 2.06726 2.09780 2.11832 2.09847 2.06622 2.11649 2.08461 2.08150 2.12148 2.09706 2.06249 2.11167 2.06978 2.10128 2.09993 2.09089 2.09226 2.09289 2.09834 2.09194 2.10675 2.08348 2.09273 2.07633 2.10447 2.10152 2.15775 1.92134 2.20403 2.15749 1.92289 2.20278 1.91813 1.92519 1.91396 1.87331 1.91518 1.91771 1.91245 1.92874 1.91457 1.87397 1.90931 1.92432 2.22590 0.08204 -1.94277 -0.02735 3.12612 1.97204 -0.20561 -2.22208 0.03164 -3.10246 0.17410 -2.92509 -3.00372 0.18028 -0.22842 2.80255 2.95164 -0.30057 -0.24988 2.82033 2.85334 -0.35963 0.02460 -3.06844 3.12298 0.02994 0.00275 -3.12725 -3.09639 0.05679 0.08827 -3.04279 -2.94736 0.20476 1.70641 -2.48101 -0.34279 -1.54296 0.55281 2.69103 -0.16757 3.01551 2.92684 -0.17326 -1.71781 0.40631 2.55508 1.47153 -2.68753 -0.53876 0.11285 -3.06896 -3.03889 0.06249 3.08831 -0.03271 -0.04294 3.11922 3.06160 -0.11708 -0.03860 3.06591 0.13912 -3.08433 -2.93587 0.12386 3.10354 -0.10974 -0.10784 2.96206 0.04840 3.11067 -3.01185 0.05041 -0.05180 3.12210 3.00766 -0.10162 -0.12128 3.10101 3.00883 -0.05207 -0.00256 -3.12892 3.11883 -0.00753 -0.00730 3.12932 -3.11187 0.02475 0.01821 3.13677 -3.05307 0.06549 -0.04154 -3.13835 3.06715 -0.02965 0.02847 -3.10816 -3.12836 0.01819 0.05880 -3.12750 -3.05964 0.03725 1.06719 -0.99493 -3.10928 -2.06214 2.15894 0.04458 1.19214 -0.86944 -2.99473 -1.94172 2.27989 0.15460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.007170 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327026e-08 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 R51 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 27 28 28 28 14 25 15 26 25 26 6 7 11 8 13 9 14 10 15 10 17 18 12 19 16 20 16 29 30 31 32 33 34 21 35 22 36 23 37 24 38 22 39 40 24 41 42 27 28 43 44 45 46 47 48 1.5143 1.4007 1.5117 1.3998 1.2525 1.253 1.4665 1.4277 1.4809 1.4233 1.455 1.4413 1.5137 1.4335 1.5138 1.452 1.4411 1.44 1.4423 1.4312 1.4458 1.4258 1.3751 1.0928 1.1016 1.0999 1.0992 1.1 1.0962 1.3937 1.0931 1.3926 1.0935 1.4061 1.0916 1.4017 1.0965 1.4304 1.0953 1.0955 1.4196 1.0957 1.0953 1.5131 1.5129 1.104 1.1035 1.0993 1.1044 1.1027 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 15 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 5 5 12 11 11 16 6 6 16 1 1 1 7 7 30 2 2 2 8 8 32 12 12 13 9 9 21 10 10 22 11 11 23 12 12 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 3 2 2 4 25 25 25 43 43 44 26 26 26 46 46 47 1 2 5 5 5 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 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 25 26 7 11 11 8 13 13 9 14 14 10 15 15 10 17 17 9 18 18 12 19 19 16 20 20 16 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 34 21 35 35 22 36 36 23 37 37 24 38 38 22 39 39 21 40 40 24 41 41 23 42 42 3 27 27 4 28 28 43 44 45 44 45 45 46 47 48 47 48 48 118.02 117.3206 118.2525 117.9691 123.7433 120.5533 118.7496 120.6519 120.2645 121.871 117.5743 120.1567 121.3197 118.4668 120.0064 121.8514 118.1396 119.1347 121.9263 118.8973 119.3119 123.6761 116.8932 119.518 120.4741 119.8419 121.7022 119.606 118.6886 111.5059 107.1928 105.2781 111.9352 111.5731 109.0439 111.0199 107.9756 103.8832 113.3072 111.2736 108.9055 121.2029 118.445 120.1952 121.3707 120.233 118.3861 121.266 119.439 119.2614 121.5522 120.1527 118.1719 120.99 118.5892 120.3946 120.3176 119.7993 119.8774 119.9139 120.2263 119.8591 120.7076 119.3746 119.9046 118.9646 120.5772 120.408 123.63 110.0848 126.2813 123.615 110.1726 126.2108 109.9019 110.3043 109.6616 107.3327 109.7335 109.8754 109.5823 110.5053 109.6937 107.3697 109.4034 110.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 25 25 25 14 14 26 26 26 15 15 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 10 10 10 7 7 17 17 7 7 10 10 8 8 9 9 5 5 19 19 5 5 12 12 11 11 20 20 11 11 16 16 6 6 29 29 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 17 17 39 39 19 19 41 41 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 14 14 14 25 25 15 15 15 26 26 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 10 10 10 10 17 17 17 17 18 18 18 18 12 12 12 12 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 7 30 31 3 27 8 32 33 4 28 8 13 8 13 9 14 9 14 12 19 12 19 10 15 10 15 16 29 16 29 10 17 10 17 1 30 31 1 30 31 9 18 9 18 2 32 33 2 32 33 8 18 8 18 21 35 21 35 22 36 22 36 16 20 16 20 23 37 23 37 13 34 13 34 24 38 24 38 12 34 12 34 22 39 22 39 21 40 21 40 24 41 24 41 23 42 23 42 18 40 18 40 20 42 20 42 43 44 45 43 44 45 46 47 48 46 47 127.5334 4.6993 -111.3144 -1.5692 179.1093 112.9755 -11.7951 -127.3311 1.8103 -177.7662 9.974 -167.5964 -172.1012 10.3284 -13.0882 160.574 169.116 -17.2218 -14.3169 161.5927 163.4847 -20.6056 1.4114 -175.8065 178.9353 1.7175 0.1585 -179.175 -177.4095 3.2571 5.059 -174.3376 -168.87 11.7334 97.7699 -142.1519 -19.6397 -88.4049 31.6732 154.1855 -9.6018 172.7744 167.6946 -9.9292 -98.4364 23.2679 146.3839 84.3 -153.9957 -30.8796 6.465 -175.8385 -174.1162 3.5803 176.9473 -1.8734 -2.4602 178.7192 175.4175 -6.7082 -2.2118 175.6625 7.9717 -176.7191 -168.212 7.0971 177.8192 -6.288 -6.1798 169.713 2.7723 178.2265 -172.5669 2.8873 -2.9683 178.8834 172.3257 -5.8226 -6.9487 177.676 172.3907 -2.9846 -0.1464 -179.2734 178.6954 -0.4317 -0.4179 179.2966 -178.2959 1.4186 1.0438 179.7242 -174.9276 3.7528 -2.3805 -179.814 175.7345 -1.6989 1.6312 -178.0843 -179.2425 1.042 3.3695 -179.1926 -175.3039 2.134 61.1141 -57.0362 -178.177 -118.1852 123.6646 2.5238 68.1465 -49.9748 -171.7312 -111.4164 130.4622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 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6.577433 5.393759 7.533533 7.410697 5.281496 8.462446 3.669186 6.365851 7.488597 5.295792 8.814547 8.567303 7.412940 6.398430 9.799335 9.689786 9.850047 1.498660 10.079567 0.000000 6.551283 2.932641 8.539608 3.976438 3.446089 2.198326 4.607394 2.717676 4.895283 4.115903 3.897320 3.365116 1.084080 5.984130 2.514569 2.091501 6.278413 5.050196 5.310137 4.510904 6.917998 6.395616 6.095701 5.765981 7.855690 3.640343 8.561547 4.614708 0.000000 2.041335 6.899273 2.641088 8.891579 3.435225 4.553143 2.172144 4.747024 2.574264 3.960934 4.047395 5.453022 5.812662 1.092808 6.217759 6.182822 2.363774 4.849959 3.790774 6.361206 3.672325 4.738172 5.020792 6.186964 2.599122 8.242419 3.977100 9.020586 6.740131 0.000000 2.165186 7.062515 2.664120 9.046131 2.857904 4.205477 2.187389 4.854562 3.283934 4.509184 2.919619 4.290428 5.219712 1.091572 6.342955 5.254264 3.654480 5.678077 2.353502 4.997788 5.028081 5.892427 3.496595 4.686898 2.698209 8.412643 4.113143 9.215138 6.252706 1.589656 0.000000 7.000748 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0.000000 7.122171 5.534320 9.107894 4.382571 3.980952 3.466339 5.386901 4.645341 6.223754 5.918872 3.478096 2.191302 2.146790 6.300581 4.949061 1.096208 7.647604 7.155565 4.629394 2.691873 8.593854 8.379674 4.870923 4.086497 8.504622 5.193793 9.323063 6.335081 2.451500 7.125294 5.920651 4.309426 5.913736 0.000000 2.811619 6.696202 2.399893 8.439369 4.184049 4.963872 2.766476 4.682485 2.204059 3.480131 5.228402 6.576553 6.390330 2.558022 5.981512 7.041362 1.093055 3.921251 5.318991 7.682705 2.141405 3.430597 6.634675 7.715855 2.721014 7.904750 3.941529 8.687669 7.117423 2.046019 3.609822 6.772552 5.996026 8.129836 0.000000 6.685266 2.706613 7.372265 4.952670 4.965937 4.156549 4.692061 2.751130 3.480609 2.194812 6.395449 7.035665 5.143509 5.994716 2.572832 6.467964 3.921498 1.093500 7.401063 8.452914 3.432736 2.150288 8.738850 9.220051 7.320516 4.095209 8.255493 4.752575 5.043642 6.051087 6.796037 3.627192 2.077814 7.271907 5.013862 0.000000 2.112614 7.233722 4.359579 7.883796 2.817986 4.219878 2.846049 5.200859 4.153537 5.164239 2.193025 3.444068 4.941087 2.426242 6.644292 4.657202 4.859302 6.456736 1.091609 3.904271 6.192424 6.889441 2.148948 3.429154 3.399089 7.791243 3.914153 8.593236 6.007667 3.474477 2.164059 6.953160 7.348771 5.591068 4.603741 7.276426 0.000000 6.933700 7.599244 9.017335 6.680996 4.696096 4.923894 5.975559 6.318592 7.180874 7.327622 3.472508 2.175211 4.057552 6.383657 7.009739 2.688130 8.478260 8.709303 3.913166 1.096485 9.651614 9.756845 3.430851 2.173100 8.283869 7.357980 8.908638 8.346160 4.722758 7.310804 5.702568 6.541485 7.970532 2.428784 8.673257 9.048092 4.998703 0.000000 5.153359 6.721086 4.432252 8.852619 5.928127 6.214290 4.675039 5.379170 3.461652 3.948655 7.216813 8.447946 7.645874 4.931897 6.242442 8.599585 2.158579 3.432710 7.535006 9.697926 1.095343 2.192449 8.904884 9.908315 4.895121 8.082206 5.785542 8.666401 8.100638 4.392934 5.984728 7.212950 5.899631 9.648842 2.457724 4.331889 6.871892 10.614817 0.000000 6.713477 5.133226 6.640661 7.416608 6.233626 5.920016 5.400762 4.671221 3.961086 3.461900 7.683772 8.642750 7.169761 6.261509 4.942591 8.382449 3.437085 2.162250 8.378317 10.025412 2.192351 1.095463 9.782021 10.543501 6.867954 6.510089 7.734760 6.961901 7.288768 5.977240 7.255555 5.979922 4.362903 9.311282 4.324546 2.478690 7.952594 10.782566 2.521508 0.000000 4.312786 9.067177 6.264767 9.203830 4.730405 5.958514 5.149507 7.191827 6.535335 7.433058 3.460815 3.918413 6.172517 4.631083 8.503037 5.352416 7.293493 8.789562 2.165411 3.423805 8.642722 9.318664 1.095687 2.183312 5.316960 9.345852 5.477076 10.129573 7.220063 5.567958 3.935451 8.578820 9.324638 5.944159 6.972446 9.531721 2.459718 4.338668 9.304820 10.388271 0.000000 6.377142 9.264045 8.401985 8.760745 5.454933 6.257496 6.376223 7.663903 7.768724 8.329322 3.975161 3.455592 5.874865 6.249596 8.687682 4.654435 8.822943 9.752521 3.447438 2.174072 10.137487 10.559560 2.188414 1.095321 7.553910 9.219454 7.897018 10.083355 6.760720 7.199219 5.425841 8.450506 9.613231 4.781721 8.720623 10.305036 4.328179 2.513836 10.954162 11.634012 2.520545 0.000000 2.665610 8.720335 3.162936 10.167427 5.643717 6.803062 4.738078 7.047140 5.038869 6.222830 5.875574 7.245730 7.980370 4.109145 8.463882 8.181942 4.643842 6.859253 5.106083 7.864408 5.487932 6.550126 5.953962 7.322665 2.155343 9.599135 1.103966 10.002103 8.878750 4.421718 4.744105 9.203408 8.869406 9.205789 4.002364 7.805426 4.032876 8.940382 5.588967 7.325250 5.734327 8.076041 0.000000 2.640165 9.684195 3.194283 10.869547 5.877699 7.235601 5.108150 7.758502 5.799714 7.108874 5.738406 7.043879 8.269540 4.083102 9.249829 8.202355 5.571540 7.970899 4.651535 7.397311 6.642907 7.777010 5.184493 6.603152 2.160064 10.480613 1.103455 11.030134 9.275081 4.441935 4.327441 9.841404 9.725521 9.169763 4.783284 8.955037 3.601599 8.478915 6.789403 8.650090 4.715847 7.207827 1.778255 0.000000 3.333644 10.101965 2.624642 11.592703 6.724964 7.981637 5.653846 8.217924 5.955075 7.289440 6.925708 8.323230 9.195282 4.634466 9.668087 9.345907 5.291471 7.878683 6.053558 8.865437 6.101173 7.374183 6.789266 8.201940 2.148777 11.068747 1.099285 11.580464 10.137257 4.606977 5.152278 10.390049 9.963850 10.378619 4.370989 8.905876 4.970502 9.960626 5.961039 8.104389 6.425759 8.881381 1.801856 1.803007 0.000000 8.500115 2.718177 10.163523 3.123301 6.135659 5.096582 6.782899 4.646550 6.408819 5.316271 6.841548 6.839746 5.074280 8.219954 4.124885 6.019292 7.394357 5.401159 7.824492 7.893973 7.443142 6.512567 8.732554 8.792518 9.528660 2.151452 9.971235 1.104443 4.619923 8.871937 8.723932 4.474792 4.785576 6.362426 8.304507 4.838150 8.027709 8.147395 8.377488 6.868597 9.558238 9.669961 9.233008 10.298478 10.874093 0.000000 9.504913 2.592515 10.919687 3.226532 7.040847 5.824984 7.561087 5.031206 6.932433 5.622066 7.953867 7.956058 5.839313 9.052022 4.058955 6.968504 7.808680 5.342051 9.063759 9.115193 7.599727 6.425776 10.068111 10.116358 10.455636 2.161826 11.040111 1.102658 5.175227 9.543253 9.617460 4.403989 4.360261 7.277178 8.825611 4.488374 9.254845 9.330405 8.492857 6.559267 10.946596 11.036208 10.337423 11.484769 11.878582 1.778420 0.000000 9.918895 3.329899 11.610904 2.628332 7.169908 5.933178 7.986323 5.535671 7.664954 6.450532 7.788995 7.494632 5.534183 9.464395 4.622133 6.415311 8.745870 6.528328 8.911596 8.466736 8.783851 7.743507 9.714382 9.539045 11.022078 2.149067 11.564925 1.099361 4.777642 10.105203 9.857607 4.605327 5.218132 6.484766 9.699447 5.804600 9.278757 8.501942 9.754393 8.046612 10.623792 10.351427 10.887640 11.851084 12.496224 1.798647 1.806516 0.000000 0.2081410 0.1434313 0.0919560 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= 305 305 307 307 307 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 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 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 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 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 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 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 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 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= 21736 NPrTT= 112276 LenC2= 18237 LenP2D= 56179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.40D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 307 307 307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1225.37636568899 -1225.52927306654 -0.152907377547 -1225.61786404845 -0.088590981912 -1224.92592424800 0.691939800453 -1225.79041363466 -0.864489386660 -1225.84831645204 -0.057902817385 -1225.85108968387 -0.002773231832 -1225.85116033789 -0.000070654017 -1225.85121866563 -0.000058327740 -1225.85122910888 -0.000010443246 -1225.85109841829 0.000130690588 -1225.85109869795 -0.000000279659 -1225.85109875487 -0.000000056921 -1225.85109918000 -0.000000425133 -1225.85109919822 -0.000000018224 -1225.85109919983 -0.000000001602 -1225.85109920014 -0.000000000317 -1225.85109920020 -0.000000000054 -1225.85109920022 -0.000000000022 -1225.85109920 19 1.222076804857e+03 -7.845864603175e+03 2.904002283610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 4160749568 MDV= 2841468763 LenX= 2841468763 LenY= 2841365922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49319168e-01 -2.63734210e-02 -8.62904242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 0.001712532 -0.011073815 -0.019809067 0.002579937 0.002058466 -0.026857765 0.020349631 0.005112164 0.040329786 -0.018863990 -0.008572877 0.039789919 0.013197066 0.025841190 0.000279931 -0.019396643 0.017411128 0.001689747 0.024043532 -0.003549096 0.001127255 -0.017558410 -0.010802346 0.001887247 0.016600398 -0.003437385 0.000452073 -0.018144323 -0.008545451 0.000781441 0.016391652 0.009073419 0.000834004 0.017831100 -0.004441662 0.002732414 0.008862954 -0.053195475 -0.006045600 -0.011424020 0.008971723 0.052710198 0.013454140 0.001177336 0.041126233 -0.043648451 0.004923005 0.001688263 -0.008406961 0.037709083 -0.002326556 -0.015431567 0.029299665 0.000061937 0.019517016 -0.012574632 -0.015498698 0.010448556 -0.011167690 -0.001020428 0.022819401 0.003226340 -0.000266312 -0.024608301 -0.010313140 0.000975304 0.001483963 0.008024890 0.001365385 0.000437725 -0.023188890 0.001421039 0.000594196 0.002841951 -0.040975035 -0.002049958 0.002182659 -0.038824316 0.006159371 0.003329283 -0.002787290 -0.006523989 -0.001781719 -0.003053168 -0.006829700 0.004859281 0.000837669 -0.010444659 0.012660328 -0.001048457 0.008135498 -0.015310605 -0.010313547 0.001749674 -0.008160468 -0.000793642 -0.002811303 0.007876216 0.000674037 0.001469584 -0.005392308 -0.000344266 0.008184496 -0.006199498 0.000106425 -0.003807515 -0.007098759 -0.000151665 -0.006830187 0.014348965 0.002478050 -0.005102009 -0.003814244 -0.000470041 0.002471128 0.005794426 0.000316751 -0.005320206 0.003537263 0.000479771 0.005158144 0.003118690 0.000116468 0.004148972 -0.005699384 -0.000471850 -0.006015062 0.000682986 -0.005817030 -0.004109643 -0.004025735 -0.005913788 0.003946799 0.001738239 0.000145705 0.005615943 -0.000507224 -0.006126792 0.004091277 0.004308411 -0.005769613 -0.004127790 -0.001254702 0.000277877 0.053195475 0.014349271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.90784329785 -1225.90810554155 -0.000262243702 -1225.90811308042 -0.000007538873 -1225.90811164153 0.000001438889 -1225.90811384466 -0.000002203126 -1225.90811389866 -0.000000053997 -1225.90811397938 -0.000000080722 -1225.90811398225 -0.000000002875 -1225.90811398244 -0.000000000188 -1225.90811398250 -0.000000000059 -1225.90811398258 -0.000000000080 -1225.90811398 11 1.219915793796e+03 -7.792030488636e+03 2.878770221917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 4160749568 MDV= 2841468763 LenX= 2841468763 LenY= 2841365922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810723 -18.807793 -18.768308 -18.765534 -10.038092 -10.035396 -9.959167 -9.958440 -9.931713 -9.928289 -9.928140 -9.925532 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0.683867 0.690046 0.697582 0.712173 0.717151 0.723007 0.730583 0.737946 0.750751 0.796241 0.809384 0.823529 0.829197 0.836480 0.854085 0.858421 0.860767 0.874797 0.885230 0.894756 0.906786 0.920586 0.924898 0.936388 0.948282 0.970022 0.976424 0.982993 0.990550 1.002279 1.010954 1.018997 1.050266 1.051209 1.055220 1.060207 1.069999 1.076829 1.088986 1.091120 1.112794 1.124025 1.136847 1.147525 1.159383 1.163856 1.171257 1.183418 1.189230 1.218966 1.231707 1.240317 1.252366 1.263397 1.264363 1.287821 1.321027 1.322539 1.333173 1.372260 1.406222 1.434781 1.480995 1.495761 1.572902 1.653098 1.664974 1.751331 1.782269 22.272270 22.359744 22.360427 22.433349 22.480846 22.534157 22.562536 22.574735 22.586057 22.600718 22.604241 22.604770 22.607378 22.642175 22.652994 22.684892 22.690610 22.709558 22.748691 22.781486 22.784957 22.790850 22.802647 22.837438 41.500321 41.506708 41.521618 41.526361 29.115870 29.115965 29.117027 29.117124 15.958342 15.958487 15.956893 15.956733 15.953643 15.953221 15.953694 15.953143 15.952785 15.952644 15.953560 15.953082 15.954848 15.955050 15.955284 15.954916 15.955112 15.953798 15.954141 15.955414 15.953188 15.953367 15.953318 15.952726 2.489222 2.488186 2.810650 2.811978 1.476950 1.483795 1.510406 1.556762 1.548959 1.552855 1.586428 1.568162 1.625336 1.665571 1.660799 1.555181 1.697230 1.506584 1.521323 1.455379 1.505166 1.693414 1.803314 1.512854 1.486789 1.240046 1.187145 1.458643 1.361093 1.464995 1.372478 1.519194 1.439408 1.541942 1.457477 1.500172 1.646043 1.296995 1.472358 1.311320 1.475527 1.272287 1.185810 1.361497 1.327786 1.377111 1.451097 1.422140 1.273479 1.086490 1.459230 1.411388 1.548430 1.584610 1.435141 1.880425 1.476773 1.768469 1.657178 1.533880 1.268798 1.810865 1.915594 1.935232 1.379212 2.269781 2.391573 1.199174 1.249670 1.333273 1.481631 1.427534 2.253064 2.230585 1.499694 1.497426 1.579439 1.611344 1.924868 1.849789 1.942381 1.443563 1.454469 1.372454 1.240693 1.299273 1.471482 1.284784 1.326664 1.415032 1.347313 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2.629958 2.493814 2.140815 2.541482 2.407174 2.568515 2.653407 2.628947 2.514585 2.913933 2.656207 2.784665 2.834333 2.668642 2.680765 2.857189 2.678465 2.866002 2.866405 2.926698 2.878225 2.856724 2.888869 2.779461 2.792716 2.586624 2.726027 2.807857 2.722019 2.772397 2.758475 2.631995 2.713119 2.860054 2.859918 2.893192 2.710151 2.690794 2.703554 2.702253 3.049423 2.947519 3.000542 3.048407 2.985087 2.917534 2.998521 3.024153 3.046449 2.971597 3.079109 3.200934 3.122045 2.972211 2.952016 2.999129 3.017602 3.176112 5.092993 5.031640 4.981597 4.960707 57.411876 57.405406 57.405611 57.407314 57.408377 57.407828 57.404442 57.400926 57.404642 57.393081 57.389035 57.392898 57.396871 57.411002 57.406281 57.399881 57.403967 57.408010 57.402874 57.391429 57.392913 57.386968 57.396180 57.387235 105.847560 105.845454 105.845753 105.846243 1.219915793796D+03 PT32575.500S 2017-05-11T11:26:09.000+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 41 42 43 44 45 46 47 48 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 H -0.196393 -0.203839 -0.224812 -0.228996 0.114392 0.374248 0.157824 -0.014382 0.275666 0.344973 0.138198 0.504187 -0.475600 -0.710290 -0.559470 -0.591229 -0.390513 -0.422500 -0.272827 -0.476069 -0.306909 -0.286718 -0.347743 -0.245102 0.282492 0.280894 -0.761576 -0.758571 0.245603 0.276493 0.306224 0.258389 0.258253 0.244650 0.243238 0.246624 0.241920 0.247558 0.237214 0.237394 0.239767 0.236725 0.247910 0.249999 0.244086 0.247391 0.247344 0.243881 0.00000 -10.03540 -9.95917 -9.95844 -9.93171 -9.92829 -9.92814 -9.92553 -9.92517 -9.92433 -9.92433 -9.92002 -9.91353 -9.91204 -9.91094 -9.91083 -9.91050 -9.90957 -9.90943 -9.90909 -9.90843 -9.90680 -9.90486 -9.90403 -1.00991 -1.00749 -0.93483 -0.93200 -0.81418 -0.79104 -0.76114 -0.74627 -0.72943 -0.70354 -0.69656 -0.69290 -0.68051 -0.66185 -0.65567 -0.65447 -0.60947 -0.58511 -0.57351 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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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0.00000 -9.12694904e-04 6.38973600e-02 -7.99239596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0023 0.1624 -2.0315 2.0379 -145.7459 -158.8223 -159.5627 -14.0876 -4.6035 -4.7224 8.9644 -4.1120 -4.8524 -14.0876 -4.6035 -4.7224 1.3011 -33.1192 1.7287 8.6045 9.2390 -75.1722 -12.5378 1.1790 -13.4941 -35.1454 -7614.7045 -5854.1729 -802.9226 -587.1459 6.7812 -739.9970 -159.0572 60.7608 -58.1022 -2520.0217 -1342.1005 -1231.9641 -40.9337 -106.0282 -6.0878 0 -1225.908114 6.797E-9 4.52E-6 6.6648445,-3.0571858,-3.6076587,-10.4738027,-3.4225887,-3.5109554 C01 [X(C24H20O4)] -0.0009127 0.0638974 -0.7992396 @ -0.000008579 -0.000003936 0.000011386 0.000009743 0.000009758 0.000007413 -0.000005040 0.000000180 -0.000003686 -0.000002790 0.000007629 -0.000007291 0.000001478 0.000004986 -0.000000755 -0.000000990 0.000000454 -0.000000272 -0.000002023 -0.000004811 -0.000000543 0.000001351 -0.000006207 0.000000101 -0.000003086 0.000003155 0.000000946 -0.000002073 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0.000000828 0.000004023 -0.000000052 0.000005910 0.000001435 -0.000002317 -0.000005060 -0.000000941 0.000002368 -0.000005045 -0.000003648 0.000002142 0.000002394 0.000005250 -0.000001595 0.000004945 0.000004256 -0.000002033 -0.000003435 0.000006817 0.000000939 -0.000003413 0.000005921 -0.000000043 -0.000003642 0.000005958 0.000000938 0.000005873 -0.000007447 -0.000001994 -0.000001666 -0.000006313 0.000006133 -0.000001755 -0.000004028 -0.000005154 352.25439999999975 AuxInfo=1/0/N:28,27,24,23,22,21,20,19,18,17,16,13,15,14,26,25,12,11,10,9,6,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:48OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s6;s1s7;s2s8;s12s13;s9;s10;s11;s12;s17;s18s21;s19;s20s23;s1s3;s2s4;s25;s26;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044267 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:28,27,24,23,22,21,20,19,18,17,16,13,15,14,26,25,12,11,10,9,6,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:48OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s6;s1s7;s2s8;s12s13;s9;s10;s11;s12;s17;s18s21;s19;s20s23;s1s3;s2s4;s25;s26;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30883.inp" -scrdir="/scratch/" chk=000044267-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044267 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 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 1 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 1.0078250 0 0 0 0 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 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| 0.000198 0.000046 0.198405 0.025046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2467.4364263087 320 752 320 98 98 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 0 352.25439999999975 AuxInfo=1/0/N:28,27,24,23,22,21,20,19,18,17,16,13,15,14,26,25,12,11,10,9,6,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:48OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s6;s1s7;s2s8;s12s13;s9;s10;s11;s12;s17;s18s21;s19;s20s23;s1s3;s2s4;s25;s26;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.421503 0.000000 2.339665 8.789667 0.000000 8.622983 2.339192 10.294348 0.000000 3.447447 4.725598 5.284146 5.418943 0.000000 4.795199 3.433716 6.477243 4.016450 1.466460 0.000000 2.503047 5.222860 3.993992 6.388902 1.427741 2.484172 0.000000 5.277209 2.493743 6.614901 3.807497 2.509650 1.423306 2.874112 0.000000 3.317044 4.634702 4.208623 6.249220 2.487935 2.863294 1.441252 2.487920 0.000000 4.668822 3.275671 5.638149 5.066804 2.889149 2.475989 2.505702 1.433461 1.451983 0.000000 3.684543 5.808038 5.775816 6.043384 1.480948 2.526024 2.565276 3.835311 3.864950 4.360353 0.000000 5.114822 5.939900 7.185056 5.603437 2.522847 2.892589 3.838634 4.315597 5.008467 5.200684 1.442286 0.000000 5.945987 3.692749 7.763404 3.347317 2.513985 1.455011 3.797424 2.500892 4.314287 3.811810 2.870469 2.457849 0.000000 1.514310 6.733795 2.821331 7.852315 2.571414 3.871254 1.513745 4.363034 2.527535 3.862410 3.073298 4.445230 5.034907 0.000000 6.787526 1.511716 8.044220 2.803677 3.906528 2.560776 4.378289 1.513845 3.855966 2.532832 5.085453 5.249012 2.952555 5.850512 0.000000 6.073869 5.001826 8.045139 4.322535 2.885279 2.471971 4.294816 3.762808 5.157651 4.947153 2.495054 1.445794 1.375063 5.243606 4.325870 0.000000 3.396304 5.680223 3.470226 7.517325 3.815435 4.303677 2.519159 3.788724 1.441114 2.481687 5.070975 6.320868 5.753857 2.916640 4.997365 6.574632 0.000000 5.691157 3.344724 6.282949 5.504393 4.323843 3.802709 3.809809 2.512291 2.490508 1.439999 5.789152 6.606611 5.011339 5.014611 2.926907 6.245671 2.828633 0.000000 3.091162 7.022506 5.279820 7.363141 2.567484 3.846873 3.096952 5.039677 4.491354 5.296244 1.431174 2.448633 4.279979 2.975940 6.385203 3.769244 5.431088 6.679097 0.000000 5.848117 7.253690 7.949083 6.674291 3.834151 4.316418 5.034878 5.738658 6.306940 6.601548 2.489789 1.425833 3.744501 5.356987 6.627277 2.484938 7.549976 8.013858 2.817426 0.000000 4.697825 5.700504 4.456197 7.786479 4.956385 5.145135 3.793773 4.284276 2.471903 2.853344 6.305034 7.478030 6.568240 4.308987 5.179424 7.555638 1.393694 2.443808 6.755524 8.768529 0.000000 5.709276 4.672472 5.808248 6.883709 5.165059 4.944322 4.306134 3.783577 2.865965 2.468705 6.611445 7.603648 6.255948 5.196953 4.309143 7.415805 2.449719 1.392595 7.298822 8.975612 1.430412 0.000000 4.199986 8.138769 6.288409 8.181689 3.851589 4.988324 4.487548 6.281989 5.893336 6.660321 2.476157 2.823879 5.108922 4.221724 7.537261 4.261002 6.814127 8.055740 1.406082 2.430529 8.150135 8.703481 0.000000 5.485762 8.259612 7.568389 7.899014 4.359983 5.191328 5.304596 6.589727 6.686153 7.234454 2.880009 2.460884 4.907362 5.273096 7.655319 3.771373 7.769572 8.658415 2.455822 1.401720 9.071002 9.469591 1.419627 0.000000 1.400741 8.425543 1.252474 9.821184 4.751725 6.032483 3.615598 6.324659 4.066788 5.480331 5.073875 6.500720 7.260406 2.499633 7.806767 7.450200 3.625818 6.267264 4.417041 7.194147 4.740982 5.972141 5.393607 6.733931 0.000000 8.297081 1.399848 9.874842 1.253040 5.372150 4.021352 6.139637 3.491505 5.784424 4.516754 6.188400 6.020512 3.780275 7.644833 2.487443 4.912798 6.933357 4.733826 7.431826 7.191378 7.052230 6.061513 8.381642 8.297560 9.405285 0.000000 2.388991 9.240842 2.470037 10.626795 5.738550 7.016869 4.765520 7.346300 5.208502 6.528502 5.880548 7.268550 8.185217 3.812042 8.815660 8.299276 4.767207 7.248231 5.003668 7.815076 5.728845 6.915321 5.777239 7.183307 1.513111 10.146096 0.000000 9.061091 2.389382 10.656786 2.469585 6.435048 5.219065 7.124138 4.664116 6.694319 5.458962 7.201732 7.087668 5.060050 8.611827 3.804297 6.085885 7.717530 5.467221 8.316165 8.178600 7.707112 6.658456 9.235092 9.199118 10.110281 1.512910 10.679600 0.000000 6.930843 3.188308 8.672939 2.378696 3.505648 2.209561 4.681267 2.734984 4.956297 4.162791 3.959563 3.437099 1.092753 6.001473 2.577865 2.127805 6.368766 5.142690 5.360657 4.602752 7.007174 6.481209 6.151956 5.850050 8.212602 3.028113 9.141001 4.399229 0.000000 2.119609 7.173675 2.300107 8.451566 3.412994 4.533281 2.179609 4.781262 2.678580 4.061350 4.074762 5.383451 5.759177 1.101571 6.198773 6.077967 2.615002 5.014405 4.035119 6.315226 3.922124 4.968685 5.218280 6.249632 2.506489 8.204434 3.997954 9.203120 6.653940 0.000000 2.092982 7.256441 3.456081 8.084581 2.705533 4.078686 2.173810 4.845713 3.422667 4.617164 2.721109 3.966781 4.997573 1.099861 6.292847 4.935995 3.967776 5.874967 2.463407 4.684034 5.352358 6.179300 3.514419 4.504218 3.109789 8.038784 4.314873 9.083874 6.026929 1.792710 0.000000 7.348209 2.125817 8.707504 2.305740 4.172123 2.733284 4.891394 2.194694 4.618612 3.438186 5.139097 5.012077 2.585507 6.315855 1.099182 3.877692 5.849550 3.976229 6.528576 6.312587 6.145547 5.340378 7.551514 7.470705 8.454288 2.512239 9.496917 4.002803 1.917224 6.712252 6.587491 0.000000 7.228058 2.072012 8.196229 3.586025 4.623685 3.412074 4.831151 2.170264 4.051523 2.676147 5.911769 6.173507 3.935945 6.231123 1.099984 5.292199 4.964052 2.606254 7.174418 7.567939 4.902852 3.881901 8.383656 8.567031 8.113377 3.185156 9.193190 4.367293 3.562906 6.396280 6.752455 1.789322 0.000000 7.122171 5.534320 9.107894 4.382571 3.980952 3.466339 5.386902 4.645341 6.223754 5.918872 3.478097 2.191302 2.146790 6.300581 4.949060 1.096208 7.647603 7.155566 4.629394 2.691873 8.593854 8.379674 4.870923 4.086497 8.504622 5.193793 9.323063 6.335081 2.451500 7.125294 5.920650 4.309426 5.913736 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9.017335 6.680995 4.696095 4.923893 5.975559 6.318592 7.180873 7.327621 3.472508 2.175210 4.057551 6.383657 7.009738 2.688129 8.478259 8.709302 3.913166 1.096486 9.651613 9.756844 3.430852 2.173101 8.283869 7.357979 8.908638 8.346159 4.722757 7.310804 5.702567 6.541485 7.970532 2.428783 8.673257 9.048091 4.998703 0.000000 5.153359 6.721085 4.432252 8.852619 5.928128 6.214290 4.675039 5.379170 3.461653 3.948655 7.216813 8.447946 7.645874 4.931897 6.242442 8.599586 2.158580 3.432709 7.535006 9.697927 1.095344 2.192449 8.904884 9.908316 4.895121 8.082207 5.785543 8.666401 8.100638 4.392934 5.984729 7.212950 5.899632 9.648843 2.457725 4.331889 6.871893 10.614817 0.000000 6.713477 5.133226 6.640661 7.416608 6.233626 5.920016 5.400761 4.671222 3.961086 3.461900 7.683771 8.642750 7.169761 6.261509 4.942591 8.382450 3.437086 2.162250 8.378317 10.025412 2.192351 1.095464 9.782021 10.543501 6.867954 6.510089 7.734761 6.961900 7.288767 5.977241 7.255555 5.979922 4.362904 9.311282 4.324547 2.478690 7.952595 10.782566 2.521508 0.000000 4.312787 9.067177 6.264768 9.203830 4.730405 5.958514 5.149507 7.191828 6.535336 7.433058 3.460815 3.918412 6.172517 4.631084 8.503036 5.352416 7.293492 8.789562 2.165412 3.423805 8.642722 9.318664 1.095687 2.183312 5.316960 9.345852 5.477076 10.129572 7.220063 5.567958 3.935451 8.578820 9.324639 5.944159 6.972447 9.531721 2.459717 4.338668 9.304821 10.388271 0.000000 6.377142 9.264044 8.401985 8.760744 5.454933 6.257496 6.376223 7.663903 7.768723 8.329321 3.975161 3.455591 5.874865 6.249596 8.687681 4.654434 8.822942 9.752521 3.447438 2.174071 10.137486 10.559559 2.188414 1.095320 7.553910 9.219453 7.897018 10.083355 6.760720 7.199219 5.425840 8.450505 9.613231 4.781720 8.720623 10.305035 4.328178 2.513836 10.954163 11.634012 2.520544 0.000000 2.665610 8.720335 3.162936 10.167426 5.643717 6.803062 4.738078 7.047140 5.038869 6.222830 5.875574 7.245729 7.980370 4.109145 8.463882 8.181942 4.643842 6.859253 5.106083 7.864408 5.487932 6.550125 5.953961 7.322665 2.155343 9.599135 1.103965 10.002103 8.878750 4.421718 4.744105 9.203407 8.869407 9.205789 4.002364 7.805426 4.032876 8.940382 5.588967 7.325251 5.734328 8.076041 0.000000 2.640165 9.684195 3.194283 10.869548 5.877699 7.235601 5.108151 7.758503 5.799715 7.108874 5.738406 7.043879 8.269541 4.083103 9.249829 8.202355 5.571540 7.970899 4.651536 7.397311 6.642907 7.777010 5.184493 6.603152 2.160064 10.480614 1.103455 11.030134 9.275081 4.441936 4.327441 9.841404 9.725522 9.169764 4.783285 8.955037 3.601599 8.478915 6.789404 8.650090 4.715848 7.207827 1.778255 0.000000 3.333644 10.101965 2.624642 11.592702 6.724964 7.981637 5.653845 8.217924 5.955075 7.289440 6.925707 8.323229 9.195282 4.634466 9.668087 9.345907 5.291471 7.878683 6.053558 8.865436 6.101173 7.374183 6.789265 8.201939 2.148776 11.068747 1.099286 11.580464 10.137257 4.606976 5.152278 10.390049 9.963850 10.378619 4.370989 8.905876 4.970502 9.960625 5.961039 8.104389 6.425759 8.881380 1.801856 1.803006 0.000000 8.500116 2.718178 10.163524 3.123301 6.135659 5.096583 6.782899 4.646551 6.408819 5.316272 6.841548 6.839746 5.074280 8.219955 4.124885 6.019292 7.394358 5.401159 7.824492 7.893973 7.443143 6.512567 8.732555 8.792518 9.528660 2.151453 9.971235 1.104443 4.619924 8.871937 8.723932 4.474792 4.785576 6.362426 8.304508 4.838151 8.027710 8.147394 8.377488 6.868597 9.558238 9.669961 9.233008 10.298479 10.874094 0.000000 9.504912 2.592515 10.919687 3.226532 7.040847 5.824985 7.561086 5.031206 6.932433 5.622066 7.953867 7.956058 5.839312 9.052022 4.058955 6.968504 7.808680 5.342052 9.063758 9.115193 7.599728 6.425776 10.068111 10.116358 10.455636 2.161826 11.040110 1.102657 5.175227 9.543252 9.617460 4.403989 4.360261 7.277178 8.825612 4.488375 9.254846 9.330404 8.492857 6.559267 10.946596 11.036207 10.337423 11.484769 11.878582 1.778419 0.000000 9.918895 3.329899 11.610905 2.628332 7.169908 5.933179 7.986323 5.535671 7.664954 6.450532 7.788995 7.494632 5.534183 9.464395 4.622133 6.415311 8.745870 6.528328 8.911596 8.466736 8.783852 7.743506 9.714382 9.539045 11.022078 2.149067 11.564924 1.099362 4.777643 10.105203 9.857607 4.605327 5.218132 6.484767 9.699447 5.804600 9.278758 8.501941 9.754393 8.046612 10.623792 10.351426 10.887640 11.851084 12.496224 1.798647 1.806515 0.000000 C24H20O4 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 0 352.25439999999975 AuxInfo=1/0/N:28,27,24,23,22,21,20,19,18,17,16,13,15,14,26,25,12,11,10,9,6,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:48OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s11;s6;s1s7;s2s8;s12s13;s9;s10;s11;s12;s17;s18s21;s19;s20s23;s1s3;s2s4;s25;s26;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2081410 0.1434314 0.0919560 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= 21736 NPrTT= 112276 LenC2= 18237 LenP2D= 56179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.40D-05 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 307 307 307 307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1225.46662152549 -1225.59715570110 -0.130534175612 -1225.62506365530 -0.027907954195 -1225.21398662979 0.411077025506 -1225.87720624153 -0.663219611736 -1225.90502908197 -0.027822840438 -1225.90769127888 -0.002662196918 -1225.90790651376 -0.000215234880 -1225.90795516750 -0.000048653740 -1225.90797256353 -0.000017396024 -1225.90802857217 -0.000056008642 -1225.90802769784 0.000000874334 -1225.90802939488 -0.000001697049 -1225.90802951225 -0.000000117364 -1225.90802964334 -0.000000131089 -1225.90802964709 -0.000000003748 -1225.90802964772 -0.000000000631 -1225.90802964783 -0.000000000114 -1225.90802964784 -0.000000000009 -1225.90802965 19 1.219916273610e+03 -7.792031679956e+03 2.878770950389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819254. IVT= 330854 IEndB= 330854 NGot= 4160749568 MDV= 2841468235 LenX= 2841468235 LenY= 2841365394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335502674. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.55D+03 2.30D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 3.04D+02 2.70D+00. 144 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.98D+00 9.27D-02. 144 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 6.63D-04 1.63D-03. 113 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.16D-07 1.78D-05. 15 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.31D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 6.43D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.410 14.324 432.360 15.252 4.056 151.753 667.818 28.921 961.700 47.298 11.377 259.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5457.500S 2017-05-11T11:37:56.000+02:00 -18.81072 -18.80779 -18.76830 -18.76553 -10.03809 -10.03539 -9.95917 -9.95844 -9.93171 -9.92827 -9.92813 -9.92551 -9.92515 -9.92433 -9.92431 -9.92003 -9.91353 -9.91203 -9.91094 -9.91083 -9.91049 -9.90956 -9.90943 -9.90908 -9.90843 -9.90679 -9.90485 -9.90403 -1.00991 -1.00749 -0.93483 -0.93200 -0.81417 -0.79103 -0.76113 -0.74627 -0.72942 -0.70354 -0.69656 -0.69289 -0.68050 -0.66185 -0.65567 -0.65447 -0.60947 -0.58511 -0.57350 -0.55329 -0.54090 -0.53602 -0.51486 -0.50364 -0.49755 -0.47740 -0.46610 -0.45438 -0.44915 -0.44413 -0.43655 -0.42999 -0.42728 -0.42215 -0.41512 -0.41147 -0.40419 -0.39765 -0.39161 -0.39041 -0.38389 -0.37684 -0.37036 -0.36693 -0.36625 -0.36280 -0.35920 -0.35833 -0.35136 -0.34306 -0.33993 -0.33357 -0.33282 -0.31974 -0.31019 -0.30749 -0.30413 -0.30081 -0.29406 -0.28648 -0.27507 -0.26676 -0.26093 -0.25696 -0.24333 -0.23552 -0.23365 -0.22836 -0.20617 -0.18611 -0.10126 -0.07088 -0.05221 -0.04914 -0.04193 -0.03058 -0.02312 0.00299 0.03888 0.05889 0.07682 0.08716 0.09023 0.10051 0.10167 0.10872 0.10995 0.11241 0.11738 0.12271 0.12535 0.12936 0.13195 0.13521 0.14152 0.14587 0.14989 0.15134 0.15550 0.15922 0.16332 0.16717 0.16837 0.17238 0.17404 0.17792 0.18107 0.18944 0.19940 0.20253 0.20713 0.21870 0.22227 0.22437 0.22936 0.23210 0.23353 0.24242 0.24454 0.24739 0.25215 0.25524 0.25967 0.26128 0.26320 0.27040 0.27159 0.27389 0.28160 0.28464 0.28866 0.29811 0.30485 0.30989 0.31189 0.32300 0.32859 0.33115 0.33502 0.33789 0.34358 0.34758 0.35282 0.35909 0.36230 0.36445 0.36741 0.37240 0.37593 0.37747 0.38069 0.38384 0.38797 0.39132 0.39174 0.39668 0.40504 0.40640 0.41036 0.41553 0.41679 0.42524 0.42889 0.43046 0.43531 0.45324 0.46106 0.47063 0.47370 0.47918 0.48443 0.49526 0.50339 0.50734 0.51168 0.52227 0.53298 0.53934 0.54815 0.55351 0.55913 0.57034 0.57597 0.58707 0.59268 0.60348 0.61227 0.61467 0.62112 0.62843 0.63878 0.64692 0.65335 0.65828 0.66284 0.68385 0.69003 0.69758 0.71218 0.71713 0.72303 0.73054 0.73796 0.75074 0.79625 0.80940 0.82351 0.82921 0.83647 0.85410 0.85840 0.86077 0.87480 0.88522 0.89475 0.90679 0.92059 0.92489 0.93637 0.94829 0.97003 0.97648 0.98301 0.99054 1.00229 1.01101 1.01898 1.05027 1.05124 1.05521 1.06022 1.06999 1.07682 1.08898 1.09113 1.11280 1.12397 1.13684 1.14752 1.15939 1.16384 1.17127 1.18338 1.18918 1.21900 1.23174 1.24030 1.25232 1.26343 1.26434 1.28782 1.32100 1.32254 1.33323 1.37224 1.40624 1.43479 1.48096 1.49575 1.57291 1.65311 1.66498 1.75134 1.78227 22.27228 22.35975 22.36043 22.43336 22.48085 22.53416 22.56254 22.57474 22.58606 22.60072 22.60424 22.60477 22.60738 22.64219 22.65300 22.68490 22.69061 22.70957 22.74870 22.78150 22.78496 22.79086 22.80265 22.83745 41.50032 41.50671 41.52162 41.52637 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 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 H -0.266630 -0.246013 -0.257897 -0.261434 0.149905 0.314981 0.148909 0.050286 0.231448 0.262621 0.111409 0.420752 -0.457038 -0.632493 -0.559575 -0.539151 -0.400787 -0.411286 -0.388101 -0.451922 -0.287428 -0.261502 -0.265873 -0.251637 0.305410 0.309806 -0.747748 -0.745783 0.279541 0.286587 0.285912 0.265674 0.242941 0.241462 0.281191 0.266456 0.313681 0.244083 0.234047 0.230753 0.228674 0.231067 0.254025 0.246796 0.246552 0.253984 0.247969 0.245372 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 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 -0.266630 -0.246013 -0.257897 -0.261434 0.149905 0.314981 0.148909 0.050286 0.231448 0.262621 0.111409 0.420752 -0.177497 -0.059994 -0.050960 -0.297689 -0.119595 -0.144830 -0.074420 -0.207839 -0.053382 -0.030749 -0.037199 -0.020570 0.305410 0.309806 -0.000375 0.001543 0.00000 1.99875032e-02 -4.62259650e-02 8.00021175e-01 3.42410265e+02 1.43237414e+01 4.32359530e+02 1.52517336e+01 4.05568278e+00 1.51752708e+02 -8.1306 -5.0576 -0.0004 0.0002 0.0004 1.0159 11.2275 18.8164 28.6738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6648 18.8115 28.6563 33.5285 39.4662 54.2515 59.8682 71.5555 75.3750 83.8604 115.7375 130.8380 156.1496 175.1096 186.6735 193.6419 205.5032 220.5237 237.6324 295.3028 310.5741 345.5208 362.0809 382.4930 401.9966 407.2381 435.3455 445.0841 458.8653 475.7372 512.3389 520.3206 522.0702 544.3361 558.5296 564.5341 571.1007 585.0245 592.2571 606.8175 614.2015 634.2076 652.8578 687.4375 706.3946 731.0191 759.0939 764.0326 769.2993 780.0105 789.8272 812.0147 816.0865 830.7878 856.4065 876.5518 885.9791 894.7420 899.6355 906.5409 922.7350 969.7717 973.1551 989.4444 990.8719 993.5806 997.1540 1000.1139 1014.0759 1026.0196 1041.9756 1042.5414 1045.9539 1053.9846 1071.2990 1087.1830 1114.3433 1152.6002 1182.7273 1187.0584 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