Gaussian 09 GINC-KIMIK2029 CBGUSER 000146093 EM64L-G09RevD.01 21-Jul-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 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19001.inp" -scrdir="/scratch/" chk=000146093.chk nprocshared=4 mem=7GB #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 000146093 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 16 16 16 16 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 1 1 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 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 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 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 0 1 1 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 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 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 14 15 16 16 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 12 24 14 25 15 26 17 27 13 21 28 22 29 10 13 15 14 12 16 13 17 18 19 20 18 30 21 31 23 32 22 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3708 1.386 1.3782 1.4148 1.3636 1.4257 1.3621 1.4262 1.3626 1.4261 1.2237 1.3622 1.4264 1.3623 1.4262 1.393 1.4708 1.3972 1.3953 1.3455 1.474 1.4829 1.3949 1.3954 1.3958 1.3958 1.3955 1.0847 1.3949 1.088 1.3948 1.0872 1.395 1.3948 1.0867 1.0943 1.092 1.0958 1.0934 1.0946 1.0945 1.0956 1.0953 1.0955 1.0947 1.0946 1.0934 1.0946 1.0946 1.0933 1.0934 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 10 12 14 15 17 21 22 10 10 13 1 1 9 1 1 12 2 2 11 6 6 9 3 3 10 4 4 9 11 11 19 5 5 14 15 15 17 16 16 21 16 16 23 7 7 19 8 8 21 20 20 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 7 7 7 46 46 47 8 8 8 49 49 50 1 2 3 4 5 7 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 24 25 26 27 28 29 13 15 15 9 14 14 12 16 16 11 13 13 9 12 12 10 17 17 9 18 18 19 20 20 14 18 18 17 30 30 21 31 31 23 32 32 19 22 22 21 23 23 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.5149 110.8382 116.9764 117.0348 117.0161 117.0316 117.0257 118.9143 120.3381 120.7475 122.8464 117.1475 120.0061 124.5218 112.9407 122.5293 123.1118 118.0352 118.8484 121.8663 121.785 116.3487 120.3298 119.8365 119.8336 122.6327 117.8189 119.5484 120.0681 120.0472 119.8847 120.557 119.3403 120.1027 120.171 124.2208 115.6081 120.0548 120.3908 119.5543 120.0611 120.9046 119.0303 119.471 120.5363 119.9927 120.5445 119.4464 120.0091 119.9977 119.5987 120.4035 107.9158 112.835 111.0492 107.5995 107.5967 109.6341 108.2431 110.6503 110.616 108.6063 108.6135 110.0444 111.8115 106.8963 111.8233 106.5242 112.786 106.5262 110.5043 110.6366 108.2582 110.0873 108.6483 108.6419 110.6161 110.4933 108.2564 110.0941 108.6484 108.6692 108.2605 110.6279 110.5026 108.6407 108.6544 110.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 24 24 12 12 12 25 25 14 14 14 26 26 15 15 15 27 27 17 17 17 28 28 21 21 21 29 29 22 22 22 13 13 15 15 10 10 15 15 10 10 13 13 1 1 9 9 1 1 16 16 1 1 12 12 2 2 11 11 3 3 10 10 4 4 9 9 11 11 20 20 11 11 19 19 5 5 14 14 16 16 31 31 16 16 32 32 7 7 19 19 8 8 21 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 11 11 12 12 24 24 24 14 14 25 25 25 15 15 26 26 26 17 17 27 27 27 21 21 28 28 28 22 22 29 29 29 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 9 14 12 16 11 13 34 35 36 10 17 37 38 39 9 18 40 41 42 14 18 43 44 45 19 22 46 47 48 21 23 49 50 51 1 14 1 14 6 12 6 12 4 18 4 18 3 17 3 17 2 13 2 13 19 20 19 20 6 9 6 9 5 18 5 18 17 30 17 30 21 31 21 31 23 32 23 32 15 30 15 30 7 22 7 22 22 33 22 33 8 23 8 23 20 33 20 33 -0.3383 179.6756 0.8694 179.8444 -89.9974 89.2149 179.2121 60.4661 -63.0868 -90.0055 89.9875 179.8335 60.9362 -61.2805 -179.9943 0.0042 -63.8146 179.9707 63.7472 89.9957 -90.0002 61.5758 -60.6098 -179.5518 89.9533 -89.9984 60.7339 -61.4389 179.6707 -89.994 90.0623 179.5969 60.6601 -61.5229 -0.1189 179.8668 179.9871 -0.0272 -179.8328 0.1144 0.0607 -179.992 -179.9913 0.0103 0.1167 -179.8817 0.006 -179.987 -179.9805 0.0265 178.3371 -0.8691 -0.5433 -179.7495 90.9539 -88.9944 -90.0478 90.004 1.0529 -178.8944 -179.7004 0.3523 0.002 179.9979 179.9951 -0.009 -179.9913 0.1056 0.0072 -179.8959 -179.9512 -0.0453 -0.0028 179.903 179.9547 0.6927 0.0064 -179.2557 179.9881 -0.1007 -0.0078 179.9034 -179.9632 -0.0113 0.1302 -179.9179 0.0042 -179.9083 179.28 -0.6325 0.0299 179.9732 -179.9215 0.0218 179.9257 -0.1625 -0.0183 179.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18934 LenP2D= 57194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.24D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00529 0.00935 0.01273 0.01316 0.01344 0.01348 0.01353 0.01369 0.01757 0.01851 0.01858 0.01973 0.01992 0.02059 0.02113 0.02143 0.02147 0.02150 0.02152 0.02154 0.02157 0.02161 0.02165 0.02167 0.02180 0.02191 0.02194 0.02247 0.02324 0.02378 0.02439 0.02642 0.02682 0.03533 0.03746 0.09898 0.10170 0.10187 0.10201 0.10259 0.10339 0.10724 0.10745 0.10763 0.10795 0.10833 0.10903 0.13624 0.15022 0.15678 0.15845 0.15983 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16013 0.16015 0.16024 0.16027 0.16051 0.16083 0.16125 0.16151 0.16286 0.20639 0.21775 0.22458 0.23595 0.23673 0.24384 0.24615 0.24748 0.24895 0.24955 0.24972 0.24979 0.24988 0.24991 0.25073 0.25121 0.25351 0.25519 0.25875 0.29102 0.31757 0.33359 0.33822 0.33907 0.34080 0.34178 0.34181 0.34245 0.34262 0.34279 0.34283 0.34291 0.34299 0.34369 0.34373 0.34419 0.34428 0.34432 0.34467 0.34580 0.34815 0.35003 0.35172 0.35206 0.35484 0.36189 0.36727 0.38618 0.39284 0.40581 0.41544 0.41606 0.41804 0.42158 0.42677 0.43019 0.43668 0.44642 0.45302 0.45584 0.46024 0.46223 0.46348 0.47012 0.47147 0.48297 0.48488 0.48931 0.49911 0.52024 0.52269 0.52985 0.53789 0.57625 0.60624 0.61094 0.91695 RFO step: Lambda=-1.19163250D-07. 1 2 3 0.00114519 0.00000125 0.00000000 0.00000113 0.00000004 0.00000004 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 R52 R53 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 A87 A88 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 2.63584 2.66455 2.64025 2.80926 2.66834 2.80364 2.62591 2.77320 2.64351 2.80154 2.41264 2.67946 2.79984 2.66382 2.80379 2.68724 2.80338 2.72563 2.68755 2.62834 2.78392 2.81758 2.67394 2.66099 2.69019 2.69806 2.67940 2.06338 2.65754 2.06153 2.65637 2.06561 2.69483 2.67055 2.06841 2.07982 2.09051 2.07834 2.08033 2.08580 2.09029 2.09177 2.07707 2.09260 2.09081 2.08002 2.07917 2.08949 2.09098 2.07990 2.07945 2.08610 2.09047 2.12376 2.06265 2.00059 2.05575 2.06764 1.98820 2.01666 2.08013 2.03146 2.17128 2.12227 1.99444 2.16586 2.07826 1.93625 2.26853 2.05164 2.08899 2.13855 2.17113 2.09991 2.01211 2.11736 2.11414 2.05108 2.03874 2.14404 2.10009 2.13297 2.08237 2.06784 2.17060 2.01316 2.09792 2.11849 2.12929 2.03540 2.10688 2.10139 2.07490 2.10502 2.08341 2.09474 2.06016 2.12086 2.10169 2.14591 2.06024 2.07590 2.10786 2.11495 2.06034 1.81957 1.92032 1.92034 1.92199 1.94755 1.93119 1.83733 1.92919 1.92726 1.92101 1.92219 1.92520 1.94178 1.82456 1.94322 1.91849 1.91554 1.91852 1.91512 1.93947 1.82630 1.91743 1.92000 1.94377 1.93827 1.92097 1.84147 1.91530 1.92840 1.91836 1.83672 1.93951 1.91518 1.93511 1.91910 1.91688 0.09272 -3.08479 -0.08448 3.07409 -2.38222 0.85298 3.07179 1.01127 -1.12090 -1.24670 1.93298 -3.07574 1.13365 -1.00155 3.13987 -0.02874 -1.05543 -3.12526 1.08732 0.82146 -2.37931 1.09367 -1.03038 -3.13016 1.99157 -1.18315 1.02306 -1.10148 3.11292 -1.04274 2.15072 3.07610 0.98039 -1.14304 0.01953 -3.08252 3.13533 0.03327 3.00523 -0.12647 -0.10836 3.04314 3.12535 0.01005 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0.00011 -0.00004 0.00001 -0.00010 0.00009 0.00005 -0.00002 -0.00003 0.00000 0.00011 -0.00011 -0.00006 -0.00002 0.00009 0.00010 -0.00010 0.00000 0.00021 -0.00023 0.00003 -0.00014 0.00000 0.00015 0.00002 0.00001 -0.00002 -0.00027 0.00017 0.00010 -0.00014 -0.00016 0.00030 0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00006 -0.00006 0.00007 -0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00009 -0.00006 0.00000 0.00018 0.00007 -0.00005 -0.00004 -0.00015 0.00000 0.00008 0.00000 0.00001 -0.00001 -0.00007 0.00001 -0.00003 0.00000 0.00004 -0.00006 0.00006 0.00002 -0.00002 0.00010 0.00012 -0.00009 -0.00013 0.00011 0.00005 0.00003 -0.00009 -0.00004 -0.00006 0.00009 0.00009 0.00013 -0.00012 -0.00006 -0.00011 -0.00006 -0.00005 -0.00009 0.00005 -0.00065 -0.00074 -0.00152 -0.00155 -0.00153 0.00017 0.00022 -0.00032 -0.00037 -0.00034 -0.00007 0.00006 0.00009 0.00006 0.00002 0.00169 0.00162 0.00189 0.00174 0.00185 0.00030 0.00006 -0.00014 -0.00013 -0.00010 0.00014 -0.00003 0.00018 0.00022 0.00022 0.00019 0.00017 0.00020 0.00018 -0.00047 -0.00015 -0.00049 -0.00017 -0.00003 -0.00015 -0.00002 -0.00014 0.00002 -0.00004 0.00004 -0.00002 0.00005 0.00013 -0.00013 -0.00005 -0.00068 -0.00083 -0.00052 -0.00066 0.00040 0.00009 0.00031 0.00000 -0.00030 -0.00023 -0.00025 -0.00018 -0.00016 0.00000 -0.00004 0.00013 -0.00018 -0.00026 -0.00004 -0.00011 0.00011 0.00001 -0.00003 -0.00014 0.00029 0.00014 0.00021 0.00006 -0.00023 0.00001 -0.00016 0.00008 0.00013 0.00012 0.00024 0.00022 0.00016 0.00034 -0.00009 0.00009 0.00001 0.00002 -0.00016 -0.00015 2.63601 2.66462 2.64032 2.80906 2.66821 2.80353 2.62598 2.77323 2.64370 2.80140 2.41272 2.67951 2.79967 2.66384 2.80351 2.68730 2.80313 2.72566 2.68749 2.62829 2.78395 2.81752 2.67390 2.66096 2.69016 2.69810 2.67929 2.06335 2.65752 2.06152 2.65634 2.06560 2.69471 2.67054 2.06840 2.07986 2.09046 2.07832 2.08030 2.08579 2.09029 2.09178 2.07704 2.09261 2.09082 2.08005 2.07916 2.08947 2.09098 2.07989 2.07944 2.08614 2.09048 2.12360 2.06272 2.00072 2.05570 2.06743 1.98831 2.01662 2.08014 2.03136 2.17137 2.12233 1.99442 2.16583 2.07825 1.93636 2.26842 2.05158 2.08896 2.13864 2.17123 2.09981 2.01211 2.11757 2.11391 2.05111 2.03859 2.14404 2.10024 2.13299 2.08238 2.06782 2.17033 2.01332 2.09801 2.11835 2.12914 2.03569 2.10689 2.10136 2.07491 2.10503 2.08335 2.09481 2.06010 2.12093 2.10168 2.14586 2.06025 2.07595 2.10783 2.11504 2.06028 1.81957 1.92050 1.92041 1.92194 1.94751 1.93104 1.83733 1.92927 1.92725 1.92102 1.92218 1.92513 1.94179 1.82453 1.94322 1.91853 1.91548 1.91857 1.91513 1.93945 1.82639 1.91754 1.91992 1.94364 1.93838 1.92102 1.84151 1.91521 1.92837 1.91830 1.83681 1.93960 1.91531 1.93499 1.91903 1.91677 0.09265 -3.08484 -0.08457 3.07414 -2.38286 0.85225 3.07027 1.00971 -1.12244 -1.24653 1.93320 -3.07606 1.13328 -1.00188 3.13980 -0.02868 -1.05533 -3.12520 1.08734 0.82316 -2.37768 1.09555 -1.02864 -3.12831 1.99187 -1.18309 1.02292 -1.10160 3.11282 -1.04260 2.15069 3.07628 0.98062 -1.14282 0.01972 -3.08236 3.13553 0.03345 3.00475 -0.12662 -0.10884 3.04297 3.12532 0.00990 -0.04356 3.12420 0.01293 3.11770 3.11760 -0.06081 -3.08021 -0.03499 0.04052 3.08574 2.86120 -0.27815 -0.26086 2.88297 0.04860 -3.10276 -2.99462 0.13720 -0.05414 -3.13378 3.12418 0.04455 -3.13787 0.00033 -0.02408 3.11412 -3.13220 0.01632 0.00717 -3.12750 3.11526 -0.02329 -0.02417 3.12047 -3.08919 0.05563 -0.00419 3.14062 3.14044 0.03183 -0.00798 -3.11659 0.00204 -3.13003 3.14057 0.00850 0.03271 3.12217 3.14015 -0.05358 3.12872 -0.02210 0.03670 -3.11413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.007985 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878074e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 14 15 16 16 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 12 24 14 25 15 26 17 27 13 21 28 22 29 10 13 15 14 12 16 13 17 18 19 20 18 30 21 31 23 32 22 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3948 1.41 1.3972 1.4866 1.412 1.4836 1.3896 1.4675 1.3989 1.4825 1.2767 1.4179 1.4816 1.4096 1.4837 1.422 1.4835 1.4423 1.4222 1.3909 1.4732 1.491 1.415 1.4081 1.4236 1.4278 1.4179 1.0919 1.4063 1.0909 1.4057 1.0931 1.426 1.4132 1.0946 1.1006 1.1063 1.0998 1.1009 1.1038 1.1061 1.1069 1.0991 1.1074 1.1064 1.1007 1.1002 1.1057 1.1065 1.1006 1.1004 1.1039 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A87 A88 10 12 14 15 17 21 22 10 10 13 1 1 9 1 1 12 2 2 11 6 6 9 3 3 10 4 4 9 11 11 19 5 5 14 15 15 17 16 16 21 16 16 23 7 7 19 8 8 21 20 20 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 7 7 7 46 46 47 8 8 8 49 49 50 1 2 3 4 5 7 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 24 25 26 27 28 29 13 15 15 9 14 14 12 16 16 11 13 13 9 12 12 10 17 17 9 18 18 19 20 20 14 18 18 17 30 30 21 31 31 23 32 32 19 22 22 21 23 23 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 121.6822 118.1809 114.6251 117.7856 118.4673 113.9155 115.5462 119.1826 116.3939 124.4054 121.5974 114.2731 124.0949 119.0753 110.9389 129.9769 117.5505 119.6901 122.5299 124.3964 120.3158 115.2854 121.316 121.1314 117.5183 116.8109 122.8444 120.3265 122.2103 119.3111 118.4785 124.3662 115.3453 120.2019 121.3805 121.9996 116.6196 120.7151 120.4008 118.8829 120.6089 119.3709 120.02 118.0385 121.5162 120.4179 122.9516 118.0431 118.9401 120.7715 121.1775 118.0488 104.2538 110.0262 110.0272 110.1219 111.5864 110.6488 105.2711 110.5344 110.4238 110.0655 110.1332 110.3058 111.2556 104.5394 111.3383 109.9215 109.7523 109.9229 109.728 111.1234 104.6391 109.8606 110.0081 111.3699 111.0548 110.0634 105.5087 109.7388 110.4894 109.9139 105.2363 111.1259 109.7316 110.8736 109.956 109.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 24 24 12 12 12 25 25 14 14 14 26 26 15 15 15 27 27 17 17 17 28 28 21 21 21 29 29 22 22 22 13 13 15 15 10 10 15 15 10 10 13 13 1 1 9 9 1 1 16 16 1 1 12 12 2 2 11 11 3 3 10 10 4 4 9 9 11 11 20 20 11 11 19 19 5 5 14 14 16 16 31 31 16 16 32 32 7 7 19 19 8 8 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 11 11 12 12 24 24 24 14 14 25 25 25 15 15 26 26 26 17 17 27 27 27 21 21 28 28 28 22 22 29 29 29 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 9 14 12 16 11 13 34 35 36 10 17 37 38 39 9 18 40 41 42 14 18 43 44 45 19 22 46 47 48 21 23 49 50 51 1 14 1 14 6 12 6 12 4 18 4 18 3 17 3 17 2 13 2 13 19 20 19 20 6 9 6 9 5 18 5 18 17 30 17 30 21 31 21 31 23 32 23 32 15 30 15 30 7 22 7 22 22 33 22 33 8 23 8 23 20 33 20 5.3122 -176.7455 -4.8401 176.1324 -136.4911 48.8723 176.0006 57.9415 -64.2229 -71.4304 110.7518 -176.227 64.9536 -57.3844 179.9013 -1.6464 -60.4715 -179.0645 62.2988 47.0664 -136.3244 62.6625 -59.0364 -179.3451 114.1083 -67.7895 58.617 -63.1099 178.3574 -59.7447 123.2275 176.2476 56.1723 -65.4912 1.1192 -176.6156 179.641 1.9063 172.1867 -7.246 -6.2084 174.3589 179.0693 0.5757 -2.4949 179.0115 0.7397 178.6335 178.6232 -3.483 -176.4854 -2.0122 2.3293 176.8025 163.974 -15.889 -14.9168 165.2201 2.7621 -177.7802 -171.597 7.8608 -3.0853 -179.5394 179.0168 2.5627 -179.7773 0.019 -1.3776 178.4187 -179.4514 0.9496 0.4128 -179.1862 178.4852 -1.3345 -1.383 178.7973 -177.014 3.1793 -0.2524 179.9409 179.947 1.8231 -0.4481 -178.572 0.1092 -179.3445 179.9278 0.4741 1.8652 178.8677 179.9228 -3.0748 179.2619 -1.2677 2.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2829087 0.0881808 0.0740894 -18.77498 -18.77330 -18.72380 -9.98208 -9.98133 -9.97685 -9.97077 -9.96860 -9.96171 -9.96080 -9.95839 -9.95794 -9.94866 -9.94522 -9.94060 -9.93820 -9.93504 -9.93061 -9.92330 -9.92022 -9.91267 -9.91081 -9.90968 -9.90524 -1.04239 -0.99932 -0.99381 -0.99129 -0.98496 -0.97137 -0.97108 -0.94618 -0.80707 -0.79677 -0.74993 -0.72327 -0.70457 -0.69805 -0.69564 -0.66324 -0.65397 -0.64814 -0.64056 -0.62637 -0.61151 -0.60161 -0.57675 -0.56439 -0.54200 -0.52994 -0.51918 -0.49799 -0.49200 -0.48397 -0.47505 -0.46620 -0.46246 -0.46028 -0.45143 -0.43962 -0.43845 -0.42650 -0.42409 -0.42046 -0.41580 -0.40578 -0.40224 -0.39998 -0.39889 -0.39650 -0.39343 -0.39224 -0.38871 -0.38599 -0.37630 -0.36721 -0.36080 -0.35557 -0.34807 -0.34019 -0.33737 -0.33318 -0.32319 -0.30930 -0.30234 -0.30016 -0.29552 -0.28982 -0.28235 -0.26278 -0.23686 -0.23386 -0.23253 -0.22901 -0.22394 -0.21954 -0.21663 -0.21472 -0.21259 -0.19094 -0.17705 -0.07367 -0.04954 -0.04700 -0.04047 -0.01958 0.03172 0.04200 0.04762 0.04974 0.07166 0.07450 0.08188 0.08293 0.08952 0.09309 0.10356 0.11088 0.11487 0.11964 0.12064 0.12786 0.12990 0.13742 0.14394 0.14733 0.15028 0.15712 0.15832 0.16326 0.16373 0.16512 0.16980 0.17443 0.17489 0.17642 0.17717 0.17955 0.18350 0.18641 0.19222 0.19453 0.20483 0.20770 0.21104 0.21399 0.21545 0.22024 0.22676 0.22800 0.23456 0.23512 0.23677 0.24099 0.24596 0.25145 0.25716 0.25947 0.26645 0.26828 0.27849 0.28223 0.28914 0.29232 0.29441 0.29686 0.30575 0.31519 0.31835 0.32340 0.32535 0.33026 0.33782 0.33987 0.34701 0.34858 0.35030 0.36138 0.36758 0.37243 0.37447 0.38735 0.38899 0.39013 0.39455 0.40216 0.40930 0.41098 0.41764 0.42932 0.43289 0.43679 0.44004 0.44661 0.44756 0.46637 0.47073 0.47405 0.47994 0.48451 0.48563 0.49216 0.50562 0.50937 0.51758 0.53157 0.53910 0.55762 0.56576 0.57462 0.58019 0.59084 0.59374 0.60995 0.61605 0.62365 0.63413 0.64318 0.64528 0.65877 0.66445 0.68926 0.70902 0.71981 0.74448 0.75116 0.76408 0.77991 0.78876 0.79699 0.80856 0.80962 0.82576 0.83675 0.84641 0.85482 0.85889 0.87032 0.87476 0.87940 0.88803 0.89363 0.89856 0.90112 0.90556 0.90969 0.93284 0.94293 0.95913 0.96257 0.97231 0.98358 0.99216 1.00624 1.01356 1.02778 1.03546 1.04085 1.05333 1.06124 1.06386 1.06745 1.07593 1.08186 1.08473 1.08697 1.09265 1.09883 1.10090 1.10904 1.11341 1.11418 1.12281 1.13763 1.14273 1.15275 1.16724 1.17442 1.18284 1.18836 1.19081 1.20256 1.21547 1.21901 1.23645 1.24120 1.25717 1.29745 1.34833 1.40488 1.41540 1.49038 1.70543 1.72312 1.72951 1.75827 1.78032 1.80375 1.81613 1.87293 22.26206 22.40583 22.48962 22.52048 22.52387 22.52474 22.53296 22.53834 22.54399 22.56054 22.57684 22.58875 22.60351 22.64174 22.67502 22.70769 22.71303 22.72642 22.75345 22.80775 22.83285 41.52115 41.55430 41.55758 41.56636 41.57082 41.58331 41.59786 41.60667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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|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|V|V|V|V|V|V -18.84034 -18.79569 -18.78242 -18.77846 -18.77584 -18.77498 -18.77330 -18.72380 -9.98208 -9.98133 -9.97685 -9.97077 -9.96860 -9.96171 -9.96080 -9.95839 -9.95794 -9.94866 -9.94522 -9.94060 -9.93820 -9.93504 -9.93061 -9.92330 -9.92022 -9.91267 -9.91081 -9.90968 -9.90524 -1.04239 -0.99932 -0.99381 -0.99129 -0.98496 -0.97137 -0.97108 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-0.06279 0.16394 -0.02375 -0.06108 -0.14738 -0.01132 -0.00868 0.29076 -0.70773 0.25113 0.48629 0.18699 -0.03352 0.20646 0.10619 -0.25881 -0.01476 -0.00215 -0.07625 -0.05169 -0.07900 -0.07550 -0.19803 -0.07589 0.11286 -0.01323 0.07895 -0.17388 -0.02354 0.01744 -0.19569 -0.04083 -0.07713 -0.05965 0.10097 0.00396 0.19393 0.01689 0.07832 -0.07770 0.11136 -0.00281 -0.07134 0.01128 -0.07117 -0.00405 -0.04819 0.17321 0.08216 -0.06374 0.16734 -0.11286 0.09715 0.07972 0.08801 0.00837 0.32540 -0.04957 -0.12775 -0.05955 0.05105 -0.12320 0.11778 -0.06646 0.01637 0.14260 -0.15009 -0.01353 0.09702 0.09386 0.04291 -0.05611 0.11361 0.05045 0.02566 -0.05464 -0.02615 0.06674 0.09563 0.07848 -0.17709 -0.07481 0.01211 0.04920 0.01717 0.01258 -0.49677 0.36124 -0.01887 0.11169 -0.04618 0.28114 -0.76521 0.36395 0.38248 -0.39162 -0.83723 0.33081 0.00532 0.01990 0.34594 -0.34346 1.05189 -0.34003 -0.26742 -0.53331 -0.03813 0.26410 0.27432 -0.15146 -0.22062 0.07170 1.22110 0.34113 0.43666 0.91535 -0.41171 0.57368 0.18207 0.35505 -0.66152 -0.09268 0.87861 -0.15128 -0.36155 -0.03144 0.35684 -0.22869 0.07260 -0.09276 -0.12945 -0.20855 0.22580 -0.05791 0.03528 0.04495 -0.11659 -0.05530 0.03139 0.07727 -0.02403 0.16602 0.05349 0.06955 0.21358 0.00243 -0.02754 0.01782 0.00950 0.09807 0.03622 -0.02075 -0.01161 -0.00386 -0.00535 -0.00254 -0.00335 -0.13096 -0.10779 -0.10260 -0.01202 0.03681 -0.02188 -0.00443 0.00291 0.03486 -0.03658 0.02218 0.00967 -0.00052 0.00249 -0.00451 -0.00631 -0.00044 0.00117 -0.00198 0.00537 0.00072 -0.00011 0.02069 0.00030 -0.00021 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.0188 -3.2891 1.7913 3.8813 -130.6830 -175.1255 -156.9065 1.5514 -3.6061 1.7350 23.5553 -20.8872 -2.6682 1.5514 -3.6061 1.7350 -157.9507 -67.5681 1.1323 30.3009 -12.4976 12.9285 21.5057 12.6162 23.1426 -3.1194 -11901.7396 -3701.0132 -1041.6696 -469.1698 -225.7801 114.4734 85.0485 7.2404 -22.8319 -2612.9523 -2301.8338 -764.6486 -306.8795 5.5955 48.7014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2749969 0.0877249 0.0682731 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= 316 316 316 316 316 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18724 LenP2D= 56407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 316 316 316 316 316 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.88300088977 -1412.31908239027 0.563918499500 -1412.92753677941 -0.608454389142 -1413.22032191999 -0.292785140581 -1413.25180988078 -0.031487960789 -1413.29001762013 -0.038207739350 -1413.29296853799 -0.002950917860 -1413.29342177395 -0.000453235958 -1413.29346184073 -0.000040066781 -1413.29346670255 -0.000004861817 -1413.29358517383 -0.000118471280 -1413.29360086817 -0.000015694346 -1413.29359051990 0.000010348274 -1413.29360173384 -0.000011213946 -1413.29360227353 -0.000000539685 -1413.29360227793 -0.000000004398 -1413.29360227805 -0.000000000126 -1413.29360227808 -0.000000000023 -1413.29360228 18 1.409200017534e+03 -8.942320867829e+03 3.302058586251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00843076e-01 -1.29402970e+00 7.04738041e-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 49 50 51 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009860870 -0.007398489 -0.002162934 0.010099319 -0.005715741 -0.026949649 0.007788577 -0.021196140 0.032067676 0.016107339 0.026911590 -0.000032002 -0.009920093 -0.021029596 -0.028662731 -0.017326193 0.067451952 -0.003097175 0.009417316 -0.032005583 -0.020757608 0.033059236 0.021221736 0.001038869 0.023122337 0.023466582 0.001246552 -0.018073726 -0.004454169 -0.001304798 0.027514726 -0.011394281 0.003808263 -0.032301618 -0.000800806 -0.006225659 0.015635430 -0.034950705 0.002011610 0.001700350 -0.006286911 -0.005739738 -0.029880616 -0.016232782 -0.002626195 -0.009885592 -0.002282904 -0.002057184 0.005823005 0.019860950 0.004812416 -0.005144334 -0.014256057 0.001745444 -0.005268141 0.001632303 -0.006398406 0.000039673 0.000242602 0.012490477 -0.014087271 0.008520664 0.000490698 -0.009577637 -0.002482837 0.011622592 -0.004060487 -0.000053410 0.009907765 0.005489049 0.024347784 0.025468722 0.004631993 -0.008526634 -0.015486477 -0.016343731 0.015626054 -0.002552666 -0.004137119 -0.007943736 0.015329033 0.009587667 0.012864772 -0.006250026 0.005284992 -0.015784634 -0.001054964 -0.003455868 0.002503637 -0.000860714 -0.000605564 0.000413424 -0.004683128 -0.004707883 0.000673753 0.003360809 0.005194897 -0.000922192 0.003661745 0.003353268 0.004179149 -0.002440551 0.003572239 -0.008526247 0.005017590 -0.007237354 0.001493873 0.003826366 0.001887839 -0.003737666 0.003967136 0.005815355 0.004096093 -0.005912763 -0.006468831 -0.001040859 -0.006423968 -0.003658040 -0.007920501 -0.003360585 0.003602245 0.006086102 -0.000015742 -0.004409028 -0.007574473 0.003697905 -0.004777878 0.006113231 0.006272561 0.005594219 -0.001366639 0.006455944 -0.002361621 -0.003765167 -0.003619287 0.005054023 0.005268232 0.005170364 -0.005014112 0.008218818 -0.001998534 0.001636541 -0.004125944 -0.003764183 0.005185404 0.002429359 0.000529791 -0.002904458 -0.005795741 -0.006215023 -0.004450716 -0.006051815 0.006652361 0.067451952 0.012788609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.35324818683 -1413.35326095096 -0.000012764135 -1413.35326037634 0.000000574622 -1413.35326102905 -0.000000652710 -1413.35326106668 -0.000000037633 -1413.35326107870 -0.000000012014 -1413.35326107984 -0.000000001146 -1413.35326107990 -0.000000000055 -1413.35326107996 -0.000000000065 -1413.35326108 9 1.406843212649e+03 -8.851312203143e+03 3.258336222247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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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0.51247 0.26845 0.50729 0.22464 0.51392 0.25633 0.51042 0.24152 0.51258 0.26295 0.51400 0.25459 0.51400 0.25600 0.50883 0.23075 0.51267 0.26337 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 49 50 51 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.296182 -0.310551 -0.296550 -0.205362 -0.282200 -0.234340 -0.304443 -0.293270 0.200027 0.161324 0.125540 0.089495 0.078801 0.001403 0.188697 0.337733 0.233591 -0.584739 -0.514477 -0.384929 0.225006 0.174985 -0.338600 -0.515637 -0.523347 -0.536028 -0.519525 -0.530067 -0.529788 0.270252 0.320682 0.272458 0.251179 0.225104 0.211843 0.287057 0.229204 0.254267 0.226399 0.224637 0.254928 0.220227 0.219080 0.268066 0.229741 0.248057 0.224466 0.231406 0.229997 0.260422 0.223962 0.00000 -1.29473667e-02 -9.43767206e-01 7.67901216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0329 -2.3988 1.9518 3.0927 -130.5087 -156.0085 -172.2582 3.2075 -7.0453 8.5199 22.4165 -3.0834 -19.3331 3.2075 -7.0453 8.5199 34.5358 0.3513 18.5727 24.9926 61.2996 2.7706 -16.6847 -8.3490 25.4488 34.9884 -12046.7598 -3963.3279 -681.5892 -302.1359 25.9010 294.5635 459.7811 214.9491 445.4329 -2802.1567 -2518.6335 -826.1254 177.9620 -27.3585 96.5392 0 -1413.3532611 5.433E-9 2.871E-5 16.6660986,-2.2924237,-14.3736749,2.3846974,-5.2380023,6.3343009 C01 [X(C21H22O8)] -0.0129474 -0.9437672 0.7679012 @ 0.000025138 -0.000078810 0.000010741 0.000027275 0.000066970 0.000000373 -0.000050568 0.000023689 -0.000032199 0.000017688 0.000027816 -0.000009676 -0.000041767 -0.000045734 0.000059862 0.000003893 0.000037356 -0.000022340 0.000040429 0.000033714 0.000004830 0.000056268 -0.000012859 -0.000047707 0.000048943 0.000076252 -0.000039752 -0.000065696 0.000003827 0.000000525 -0.000012125 0.000077872 -0.000017219 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-0.000000895 0.000001139 -0.000001313 0.000001774 0.000005803 0.000001707 -0.000000120 0.000004817 -0.000003495 -0.000001043 0.000007188 0.000000163 -0.000002378 -0.000019734 -0.000003131 0.000000599 0.000003219 -0.000003371 -0.000002754 0.000008992 -0.000010843 -0.000000032 0.000000872 0.000011249 -0.000001623 0.000003637 0.000005411 -0.000001688 0.000000050 0.000002925 0.000003443 0.000005114 0.000004372 -0.000008265 0.000009281 0.000006838 -0.000001871 0.000008515 -0.000001525 -0.000002083 380.2198999999997 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146093 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1739.inp" -scrdir="/scratch/" chk=000146093-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 000146093 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 16 16 16 16 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 1 1 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 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 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 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 0 1 1 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 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| 0.000252 0.000053 0.104552 0.024204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053973e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2772.7795629577 334 784 334 106 106 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 51 51 51 1.00e+00 60 F C21H22O8 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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,26,27,25,24,20,23,19,18,16,22,21,15,17,9,13,11,14,10,12,6,8,7,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s1;s2s11;s6s9s12;s3s10;s4s9;s11;s5s14;s15s17;s16;s16;s7s19;s8s21;s20s22;s2;s3;s4;s5;s7;s8;s18;s19;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2749970 0.0877249 0.0682731 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= 23871 NPrTT= 122940 LenC2= 18724 LenP2D= 56407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.74D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 314 316 316 316 316 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.97643141406 -1412.97219513678 0.004236277276 -1412.75897356933 0.213221567449 -1413.02787873009 -0.268905160759 -1413.28216021233 -0.254281482235 -1413.32942487444 -0.047264662112 -1413.34936346254 -0.019938588098 -1413.35210018208 -0.002736719549 -1413.35294887414 -0.000848692057 -1413.35304462841 -0.000095754273 -1413.35305036068 -0.000005732261 -1413.35330394923 -0.000253588558 -1413.35331211950 -0.000008170267 -1413.35329156650 0.000020552997 -1413.35331636377 -0.000024797261 -1413.35331745988 -0.000001096118 -1413.35331746717 -0.000000007283 -1413.35331746796 -0.000000000792 -1413.35331746809 -0.000000000131 -1413.35331746803 0.000000000065 -1413.35331747 20 1.406842746530e+03 -8.851311160549e+03 3.258335533593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 1.08D+03 1.61D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 5.14D+02 2.53D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 2.19D+00 8.41D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 9.09D-04 1.42D-03. 113 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 1.29D-07 3.33D-05. 18 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 2.30D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 7.11D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.538 20.409 324.460 -4.605 6.938 139.154 731.433 87.857 730.819 1.564 55.404 231.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9737.200S 2017-07-21T08:14:25.000+02:00 -18.83528 -18.79688 -18.79249 -18.78874 -18.78632 -18.78626 -18.78101 -18.72743 -9.98960 -9.98664 -9.98177 -9.97944 -9.97916 -9.96664 -9.96628 -9.96567 -9.96162 -9.95166 -9.94526 -9.94230 -9.94229 -9.94172 -9.93191 -9.92872 -9.92802 -9.91124 -9.91016 -9.90976 -9.90595 -1.02392 -0.97790 -0.97230 -0.96650 -0.96220 -0.95322 -0.94592 -0.91829 -0.79497 -0.78221 -0.73811 -0.71686 -0.69527 -0.68588 -0.68415 -0.65620 -0.64299 -0.63921 -0.63453 -0.62068 -0.60950 -0.59218 -0.57277 -0.55510 -0.53811 -0.52502 -0.50669 -0.49071 -0.48086 -0.47038 -0.46434 -0.45804 -0.45221 -0.43972 -0.43837 -0.43036 -0.42780 -0.41443 -0.41230 -0.41156 -0.40848 -0.40102 -0.40061 -0.39473 -0.39192 -0.38654 -0.38296 -0.38107 -0.37926 -0.37605 -0.37508 -0.36507 -0.35693 -0.35014 -0.34336 -0.33772 -0.33359 -0.32878 -0.31688 -0.31025 -0.30473 -0.30128 -0.29664 -0.28990 -0.28692 -0.26981 -0.26629 -0.25226 -0.24739 -0.23202 -0.23119 -0.22040 -0.21141 -0.20646 -0.19534 -0.18442 -0.17778 -0.09047 -0.05740 -0.03897 -0.03394 -0.01105 0.01195 0.02687 0.03717 0.03901 0.05077 0.05178 0.05456 0.07335 0.08753 0.09259 0.09870 0.10514 0.10854 0.11544 0.12045 0.12510 0.12833 0.13092 0.13900 0.14329 0.15068 0.15614 0.15848 0.16009 0.16227 0.16491 0.16719 0.16771 0.17110 0.17382 0.17570 0.17676 0.18034 0.18253 0.18924 0.19125 0.19476 0.19802 0.21007 0.21283 0.21614 0.21712 0.22436 0.22743 0.22861 0.23230 0.23650 0.23913 0.24405 0.24831 0.25315 0.25958 0.26425 0.26541 0.27087 0.27911 0.28164 0.28701 0.29181 0.29611 0.29734 0.29980 0.30357 0.30924 0.31229 0.31721 0.31863 0.32483 0.32956 0.33790 0.34019 0.34272 0.35081 0.35750 0.35815 0.37138 0.37589 0.37817 0.38396 0.38772 0.39000 0.40136 0.40933 0.41269 0.42109 0.42576 0.42795 0.43495 0.43844 0.44852 0.44990 0.45573 0.45730 0.46652 0.47426 0.48925 0.49424 0.50264 0.50925 0.52300 0.53128 0.53611 0.55283 0.55889 0.56706 0.57923 0.58262 0.59267 0.59686 0.60755 0.61945 0.62929 0.63946 0.64820 0.66772 0.68864 0.71224 0.72055 0.73346 0.75213 0.76092 0.77356 0.78107 0.78974 0.79773 0.80961 0.81773 0.82448 0.83216 0.84093 0.84632 0.86019 0.86856 0.87622 0.87648 0.88983 0.89108 0.90385 0.90393 0.90905 0.92022 0.92427 0.93702 0.94481 0.95895 0.96312 0.98345 0.99357 1.00418 1.01543 1.02707 1.03225 1.04876 1.05586 1.06385 1.06857 1.07328 1.07851 1.08839 1.09253 1.10005 1.10575 1.11051 1.11690 1.12818 1.12928 1.14098 1.14878 1.15020 1.15314 1.16619 1.17670 1.17957 1.18903 1.19685 1.19790 1.20576 1.21602 1.22521 1.23105 1.25455 1.26969 1.35080 1.39135 1.40939 1.47600 1.69084 1.71546 1.72243 1.74115 1.76846 1.77730 1.79898 1.83854 22.24104 22.39823 22.47896 22.50990 22.51103 22.51678 22.52463 22.53360 22.53411 22.54481 22.57398 22.58700 22.60215 22.62621 22.68056 22.68974 22.70917 22.72172 22.74634 22.79281 22.79736 41.51401 41.54172 41.54773 41.55477 41.55877 41.57260 41.57836 41.59068 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 49 50 51 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.296055 -0.310428 -0.296693 -0.205358 -0.282317 -0.234374 -0.304427 -0.293210 0.200250 0.160721 0.125644 0.089261 0.078856 0.002127 0.188463 0.337578 0.233701 -0.584923 -0.514450 -0.384799 0.224723 0.174928 -0.338428 -0.515709 -0.523380 -0.535991 -0.519450 -0.530105 -0.529799 0.270292 0.320798 0.272469 0.251173 0.225124 0.211868 0.287049 0.229218 0.254299 0.226382 0.224634 0.254927 0.220220 0.219058 0.268046 0.229723 0.248074 0.224487 0.231411 0.230010 0.260408 0.223974 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 O O O O 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 -0.296055 -0.310428 -0.296693 -0.205358 -0.282317 -0.234374 -0.304427 -0.293210 0.200250 0.160721 0.125644 0.089261 0.078856 0.002127 0.188463 0.337578 0.233701 -0.314631 -0.193652 -0.112330 0.224723 0.174928 -0.087255 0.208332 0.186519 0.163791 0.197377 0.173867 0.184593 0.00000 2.40879215e-02 -1.09488353e+00 -5.30492732e-01 4.44537995e+02 2.04092330e+01 3.24459874e+02 -4.60523189e+00 6.93835560e+00 1.39153666e+02 -1.6013 -0.0002 0.0003 0.0007 3.3914 4.5233 21.6405 27.2857 42.2425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5477 27.1303 42.2088 50.0213 54.1022 58.4845 67.1372 75.6703 78.6182 94.8195 100.9604 110.6812 121.0198 123.5707 139.0172 147.8843 151.2461 155.4607 161.1597 167.8396 172.6123 190.6137 202.8808 215.0671 226.7999 240.7201 258.2126 266.9021 283.5694 293.4632 300.2098 327.4303 346.7089 351.6318 360.7910 372.0063 386.1727 415.0843 438.5487 458.8664 465.1585 486.1433 489.5603 530.2689 559.2569 570.2020 573.1540 589.1568 613.3416 652.2673 659.7431 690.1712 700.9453 713.1475 742.2973 753.5326 758.6090 786.4836 825.1521 846.1994 849.0590 853.8809 907.1808 909.8317 922.9251 932.2116 945.3464 953.0424 976.1176 985.1602 999.6737 1049.3055 1090.7514 1103.3985 1106.9444 1108.8365 1108.9481 1112.4420 1114.2694 1114.6434 1128.1319 1144.4011 1150.0423 1152.3807 1155.8010 1157.4806 1161.3629 1165.4916 1189.4463 1203.6873 1221.8278 1249.7777 1268.5606 1304.1301 1317.7050 1359.7630 1366.1693 1393.3172 1403.2078 1411.6237 1418.1053 1423.9361 1430.5836 1442.1058 1442.3805 1451.8174 1453.3332 1456.5402 1457.0169 1459.0756 1463.3181 1469.4233 1475.6681 1476.2907 1479.6126 1481.7947 1484.3670 1487.5426 1488.2199 1534.1498 1550.4572 1565.2041 1574.8307 1607.5503 1609.1062 2962.8094 2969.9597 2977.0504 2977.3046 2984.3520 2984.7840 3053.6733 3064.3248 3076.2416 3078.9761 3094.0196 3099.1741 3119.7902 3120.5230 3125.4219 3133.6542 3136.6121 3139.2201 3153.8080 3178.6106 3186.4056 3196.9318 4.7749 4.3463 3.6466 4.4467 4.5965 2.1038 2.7037 3.2368 3.2171 2.5661 2.2897 2.8805 2.6623 1.8640 1.4196 1.9576 1.3841 2.2074 1.2516 2.8408 2.3795 3.3349 3.4178 2.5258 4.6711 4.4837 5.0565 1.7113 5.0673 7.0626 6.4247 5.6097 5.8604 5.8783 6.1861 5.5373 5.9994 7.6187 5.5338 5.9601 7.0898 6.4454 3.7822 8.4633 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