Gaussian 09 GINC-KIMIK2081 CBGUSER 000044500 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.20639999999975 0 1 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10884.inp" -scrdir="/scratch/" chk=000044500.chk nprocshared=4 mem=3GB #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 000044500 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 16 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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 R54 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 15 14 20 16 24 18 25 19 26 20 8 12 13 14 27 28 10 11 17 15 21 16 22 29 30 23 31 32 33 34 20 18 19 35 19 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.3628 1.3586 1.4322 1.3825 1.3639 1.4255 1.3664 1.4243 1.3649 1.4251 1.2499 1.4553 1.465 1.4649 1.5203 1.0955 1.0984 1.4198 1.3909 1.4058 1.3757 1.4761 1.3937 1.5193 1.093 1.0971 1.5193 1.0948 1.0973 1.0966 1.0928 1.4239 1.398 1.4016 1.0824 1.3973 1.0942 1.095 1.095 1.0961 1.0955 1.0943 1.0961 1.0954 1.0944 1.0946 1.0946 1.0934 1.0946 1.0945 1.0934 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 11 14 16 18 19 8 8 12 7 7 7 14 14 27 10 10 11 9 9 15 1 1 9 7 7 7 22 22 29 7 7 7 23 23 31 2 2 2 8 8 33 1 1 10 3 3 11 9 9 19 4 4 16 5 5 17 2 2 6 10 10 10 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 20 24 25 26 12 13 13 14 27 28 27 28 28 11 17 17 15 21 21 9 16 16 22 29 30 29 30 30 23 31 32 31 32 32 8 33 34 33 34 34 10 20 20 11 18 18 19 35 35 16 19 19 17 18 18 6 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 106.8711 117.4748 116.9654 116.8772 116.94 110.7212 110.7169 110.1707 110.6735 112.0562 112.0375 105.8061 109.7484 106.2447 105.769 135.6922 118.5387 106.379 126.7972 126.8237 110.238 125.6522 124.1098 111.1822 111.3506 112.0852 104.1585 109.973 107.7513 111.1792 110.6096 111.9158 105.6569 109.5776 107.6542 108.7454 109.1683 105.7627 110.789 112.509 109.6969 110.7428 117.5986 131.6585 121.9881 121.6195 116.3924 118.6661 117.0612 124.2727 119.2707 119.4884 121.2409 118.7576 120.1904 121.0521 121.1164 112.3717 126.5119 112.0831 110.5783 110.574 107.5603 107.5772 108.3177 109.5797 111.802 112.4942 107.2653 106.4258 109.0031 109.4656 111.8659 112.5328 107.205 106.369 109.1204 110.4922 110.6057 108.2824 110.0869 108.6571 108.654 110.6764 110.6462 108.2648 110.025 108.5802 108.5794 107.0586 111.699 111.7105 106.7352 106.734 112.4924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 20 20 20 14 14 24 24 16 16 16 25 25 18 18 18 26 26 19 19 19 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 7 27 27 27 28 28 28 11 11 17 17 10 10 17 17 10 10 11 11 9 9 21 21 9 9 9 15 15 15 1 1 9 9 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 10 10 3 3 11 11 9 9 35 35 4 4 16 16 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 15 15 14 14 14 20 20 16 16 24 24 24 18 18 25 25 25 19 19 26 26 26 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 9 16 10 20 8 33 34 6 15 11 18 45 46 47 16 19 48 49 50 17 18 51 52 53 14 27 28 14 27 28 22 29 30 22 29 30 23 31 32 23 31 32 2 33 34 2 33 34 2 33 34 15 21 15 21 1 16 1 16 19 35 19 35 1 20 1 20 36 37 38 36 37 38 3 18 3 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 6 2 6 4 19 4 19 5 18 5 18 5 17 5 17 0.0075 -179.9952 -0.0046 179.9288 -179.9914 -59.0088 58.9536 -0.0087 -179.9631 90.004 -90.0193 -61.3068 60.849 179.8024 -89.9717 90.0129 -60.9356 61.2949 -179.8296 0.0513 -179.996 179.9716 63.4667 -63.5187 59.2701 177.11 -63.574 -178.235 -60.3951 58.9209 -177.1887 -61.5217 59.2676 59.9987 175.6657 -63.545 57.1856 174.2457 -65.7182 -179.9992 -62.9391 57.097 179.2589 59.2774 -63.9231 57.6612 -62.3204 174.4792 -56.577 -176.5585 60.241 0.0043 -179.8914 179.9981 0.1024 -0.0074 179.9952 179.9976 0.0002 -179.9872 -0.0023 0.006 179.9909 0.0001 -179.921 179.8958 -0.0253 -0.2511 -120.2583 119.7746 179.8739 59.8666 -60.1004 -0.0256 179.9966 179.9714 -0.0064 166.8964 48.1092 -74.9309 46.867 -71.9202 165.0396 -68.3624 172.8504 49.8102 166.4676 47.79 -75.4819 46.4254 -72.2523 164.4759 -69.2939 172.0284 48.7566 0.033 -179.9185 179.9497 -0.0017 0.013 -179.9714 179.9908 0.0065 179.9465 -0.0059 -0.0372 -179.9895 0.0634 -179.9849 -179.9523 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16882 LenP2D= 50534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.38D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00100 0.00299 0.00366 0.00493 0.00571 0.00644 0.00743 0.00894 0.00972 0.01282 0.01361 0.01422 0.01581 0.01777 0.01984 0.02023 0.02060 0.02088 0.02106 0.02121 0.02138 0.02175 0.02190 0.02221 0.02320 0.02557 0.02645 0.02929 0.04408 0.04447 0.04971 0.05371 0.05485 0.05565 0.05584 0.05608 0.05670 0.05709 0.05734 0.05791 0.06029 0.07171 0.07719 0.09055 0.09511 0.09726 0.10006 0.10197 0.10256 0.10715 0.10824 0.10855 0.11663 0.12612 0.12979 0.13018 0.13340 0.14043 0.15669 0.15681 0.15891 0.15930 0.15994 0.15996 0.16005 0.16012 0.16014 0.16028 0.16039 0.16050 0.16061 0.16162 0.16209 0.16294 0.16370 0.16720 0.19562 0.20003 0.21272 0.22089 0.22322 0.23527 0.23971 0.24057 0.24389 0.24560 0.24846 0.24956 0.25001 0.25012 0.25067 0.25287 0.25632 0.26228 0.27853 0.30418 0.30833 0.31257 0.31601 0.33133 0.33645 0.33788 0.33949 0.34040 0.34102 0.34109 0.34145 0.34167 0.34170 0.34189 0.34197 0.34221 0.34243 0.34266 0.34282 0.34300 0.34325 0.34373 0.34412 0.34446 0.34471 0.34515 0.34600 0.34671 0.34793 0.34939 0.35422 0.35941 0.36399 0.37989 0.38667 0.38837 0.39757 0.40560 0.41367 0.41449 0.41903 0.42371 0.42658 0.43771 0.44617 0.46560 0.46908 0.47498 0.49361 0.49956 0.51493 0.51872 0.52406 0.56572 0.59047 0.83332 RFO step: Lambda=-5.02388908D-08. 1 2 3 0.00208957 0.00000197 0.00000000 0.00000110 0.00000005 0.00000005 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 R54 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 A89 A90 A91 A92 A93 A94 A95 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 2.64729 2.69782 2.82117 2.63208 2.63940 2.80134 2.65642 2.79997 2.65758 2.76736 2.38894 2.79982 2.81499 2.80763 2.91236 2.08592 2.10590 2.74473 2.68318 2.68177 2.63997 2.83991 2.66862 2.91095 2.08986 2.11521 2.91121 2.08863 2.11594 2.07841 2.08545 2.76996 2.68521 2.65895 2.06462 2.72869 2.09181 2.09169 2.07872 2.09027 2.08615 2.08863 2.09039 2.08605 2.08883 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0.00147 -0.00037 -0.00007 -0.00001 0.00029 0.00011 0.00017 -0.00019 -0.00014 -0.00033 -0.00004 0.00007 0.00036 0.00050 -0.00015 0.00020 -0.00045 -0.00153 -0.00120 -0.00112 -0.00117 -0.00085 -0.00076 0.00010 0.00013 0.00004 0.00007 0.00019 0.00021 0.00021 0.00020 0.00022 0.00022 0.00021 0.00023 0.00022 -0.00142 -0.00141 -0.00133 -0.00143 -0.00141 -0.00133 -0.00157 -0.00155 -0.00147 0.00014 -0.00002 0.00083 0.00066 0.00014 0.00008 0.00013 0.00006 0.00018 0.00005 -0.00012 -0.00024 -0.00031 -0.00020 -0.00024 -0.00012 2.64731 2.69776 2.82116 2.63214 2.63945 2.80134 2.65637 2.79994 2.65758 2.76735 2.38892 2.79987 2.81495 2.80775 2.91234 2.08594 2.10589 2.74472 2.68319 2.68176 2.63997 2.83990 2.66859 2.91093 2.08986 2.11522 2.91124 2.08863 2.11591 2.07841 2.08548 2.76998 2.68523 2.65895 2.06463 2.72868 2.09184 2.09176 2.07867 2.09028 2.08616 2.08862 2.09037 2.08605 2.08884 2.09096 2.08331 2.07903 2.08334 2.09016 2.07973 2.07830 2.09299 2.09207 1.83332 2.02165 2.03419 2.02759 2.04402 1.96386 1.98980 1.98513 1.90815 1.91757 1.95962 1.89978 1.90746 1.87017 1.86102 2.32499 2.09707 1.85062 2.19729 2.23527 1.93400 2.19957 2.14961 1.97313 1.87916 1.93830 1.89915 1.91676 1.85260 1.96958 1.87729 1.94576 1.89365 1.91588 1.85709 1.92772 1.82618 1.90542 1.93796 1.93508 1.92848 1.94581 2.06658 2.27080 2.08673 2.16044 2.03378 2.05773 2.10192 2.12346 2.04968 2.12405 2.10801 2.16752 1.99590 2.11976 2.15761 1.96139 2.16414 1.93115 1.93121 1.93587 1.86997 1.89720 1.89671 1.92629 1.92176 1.95519 1.89802 1.87761 1.88329 1.92868 1.92127 1.95235 1.89891 1.87739 1.88360 1.91738 1.93094 1.82981 1.92975 1.91801 1.93562 1.92686 1.92197 1.83303 1.93086 1.92825 1.92070 1.83567 1.94340 1.93797 1.91601 1.91566 1.91377 -0.00118 3.13680 0.00210 -3.13916 1.52448 -2.67201 -0.60754 0.03185 -3.11865 2.14682 -1.06924 -1.11797 1.01748 3.10516 -2.07292 1.12616 -1.11180 1.02540 3.09269 -0.04132 3.09875 -3.11702 1.09188 -1.04600 1.52149 -2.67789 -0.59852 -2.46774 -0.38393 1.69544 -2.65640 -0.55810 1.46313 1.33050 -2.85440 -0.83316 1.28139 -2.91378 -0.88418 -2.71824 -0.63022 1.39938 -3.07173 1.19365 -0.95723 1.11669 -0.90112 -3.05200 -0.92048 -2.93829 1.19401 0.00135 3.14138 3.12608 -0.01708 -0.00009 -3.13819 -3.12747 0.01762 -3.12860 0.00027 -0.00569 3.12318 -0.00216 3.13905 3.14104 -0.00093 1.03130 -1.03855 3.13826 -2.11220 2.10114 -0.00524 -0.06998 3.14078 3.06758 -0.00485 3.10969 1.01410 -1.08175 1.02286 -1.07273 3.11460 -0.99808 -3.09367 1.09367 3.12316 1.02525 -1.06880 1.04462 -1.05330 3.13584 -0.97811 -3.07603 1.11311 0.02817 -3.12237 -3.11302 0.01963 0.11036 -3.08816 -3.10362 -0.01896 3.12200 -0.01796 -0.00671 3.13652 -0.02674 3.11338 -3.10894 0.03117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.009538 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894522e-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 R54 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 15 14 20 16 24 18 25 19 26 20 8 12 13 14 27 28 10 11 17 15 21 16 22 29 30 23 31 32 33 34 20 18 19 35 19 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4009 1.4276 1.4929 1.3928 1.3967 1.4824 1.4057 1.4817 1.4063 1.4644 1.2642 1.4816 1.4896 1.4857 1.5412 1.1038 1.1144 1.4524 1.4199 1.4191 1.397 1.5028 1.4122 1.5404 1.1059 1.1193 1.5405 1.1053 1.1197 1.0998 1.1036 1.4658 1.421 1.4071 1.0926 1.444 1.1069 1.1069 1.1 1.1061 1.1039 1.1053 1.1062 1.1039 1.1054 1.1065 1.1024 1.1002 1.1025 1.1061 1.1005 1.0998 1.1076 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 11 14 16 18 19 8 8 12 7 7 7 14 14 27 10 10 11 9 9 15 1 1 9 7 7 7 22 22 29 7 7 7 23 23 31 2 2 2 8 8 33 1 1 10 3 3 11 9 9 19 4 4 16 5 5 17 2 2 6 10 10 10 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 20 24 25 26 12 13 13 14 27 28 27 28 28 11 17 17 15 21 21 9 16 16 22 29 30 29 30 30 23 31 32 31 32 32 8 33 34 33 34 34 10 20 20 11 18 18 19 35 35 16 19 19 17 18 18 6 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 105.0406 115.8335 116.5604 116.1696 117.1137 112.5186 114.0175 113.7328 109.3377 109.8685 112.2774 108.8436 109.2878 107.1515 106.6288 133.2103 120.1541 106.0326 125.8949 128.0724 110.8111 126.0241 123.1645 113.052 107.6679 111.0548 108.8139 109.824 106.1455 112.8576 107.5576 111.4874 108.4946 109.7676 106.4006 110.4351 104.64 109.1744 111.0339 110.8803 110.4934 111.4866 118.407 130.1063 119.5552 123.792 116.5245 117.8979 120.4314 121.6664 117.4425 121.6923 120.7822 124.1916 114.3551 121.4532 123.6254 112.3815 123.9911 110.6519 110.6469 110.9206 107.1553 108.6789 108.6771 110.3678 110.1064 112.0255 108.7505 107.5777 107.9049 110.5003 110.0915 111.8627 108.7972 107.5645 107.9192 109.8569 110.6365 104.8398 110.5639 109.8942 110.9057 110.396 110.1274 105.0252 110.6269 110.4816 110.0482 105.1765 111.3504 111.0361 109.7795 109.7577 109.6514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 20 20 20 14 14 24 24 16 16 16 25 25 18 18 18 26 26 19 19 19 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 7 27 27 27 28 28 28 11 11 17 17 10 10 17 17 10 10 11 11 9 9 21 21 9 9 9 15 15 15 1 1 9 9 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 10 10 3 3 11 11 9 9 35 35 4 4 16 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 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 15 15 14 14 14 20 20 16 16 24 24 24 18 18 25 25 25 19 19 26 26 26 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 9 16 10 20 8 33 34 6 15 11 18 45 46 47 16 19 48 49 50 17 18 51 52 53 14 27 28 14 27 28 22 29 30 22 29 30 23 31 32 23 31 32 2 33 34 2 33 34 2 33 34 15 21 15 21 1 16 1 16 19 35 19 35 1 20 1 20 36 37 38 36 37 38 3 18 3 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 6 2 6 4 19 4 19 5 18 5 18 5 17 5 -0.078 179.7182 0.1449 -179.8684 87.3172 -153.1311 -34.8408 1.8426 -178.6583 123.0237 -61.2415 -64.049 58.2996 177.9189 -118.758 64.5317 -63.8223 58.6273 177.0781 -2.3162 177.5894 -178.6458 62.5055 -59.9872 87.1798 -153.4283 -34.2912 -141.3883 -21.9964 97.1407 -152.1887 -31.9649 83.8421 76.237 -163.5393 -47.7322 73.4016 -166.965 -50.6808 -155.7602 -36.1268 80.1574 -176.083 68.3064 -54.9336 63.894 -51.7165 -174.9566 -52.8216 -168.4321 68.3278 0.0983 179.992 179.1115 -0.9948 -0.0114 -179.8145 -179.1796 1.0173 -179.2367 0.0177 -0.3302 178.9242 -0.1525 179.8628 179.9569 -0.0278 59.1766 -59.4355 179.8734 -120.9532 120.4348 -0.2564 -4.0154 179.9457 175.7571 -0.2818 178.1607 58.0914 -61.9919 58.5939 -61.4754 178.4413 -57.1978 -177.2671 62.6496 179.0254 58.823 -61.1616 59.9341 -60.2684 179.747 -55.952 -176.1544 63.861 1.606 -178.897 -178.4102 1.0868 6.3151 -176.943 -177.8314 -1.0895 178.8671 -1.0321 -0.3775 179.7232 -1.5138 178.3947 -178.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 338.20639999999975 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893404 0.0777027 0.0668662 -18.74948 -13.98295 -10.02369 -9.97068 -9.96781 -9.96328 -9.96237 -9.95907 -9.95374 -9.93844 -9.93674 -9.93429 -9.92580 -9.91715 -9.90958 -9.90863 -9.90731 -9.90714 -9.89381 -9.87437 -9.87403 -1.05618 -1.01200 -1.00343 -0.98743 -0.96834 -0.92869 -0.85106 -0.80091 -0.76139 -0.72514 -0.70089 -0.69386 -0.69092 -0.66959 -0.65388 -0.64708 -0.64040 -0.62499 -0.59447 -0.56413 -0.56022 -0.55842 -0.53195 -0.50873 -0.50196 -0.49451 -0.48693 -0.47595 -0.45745 -0.44905 -0.44648 -0.43879 -0.43169 -0.42935 -0.41858 -0.41647 -0.41433 -0.40970 -0.40721 -0.39869 -0.39239 -0.39031 -0.38476 -0.38405 -0.37799 -0.37228 -0.36979 -0.35036 -0.34600 -0.34233 -0.33810 -0.33454 -0.32783 -0.31778 -0.31668 -0.30947 -0.30700 -0.30284 -0.29674 -0.29647 -0.28572 -0.28308 -0.27779 -0.27595 -0.24440 -0.24185 -0.22854 -0.22354 -0.21753 -0.19752 -0.19474 -0.16392 -0.08626 -0.02710 -0.00765 0.02739 0.05394 0.05800 0.06874 0.08041 0.08430 0.08779 0.08857 0.09309 0.09978 0.10591 0.11824 0.12669 0.12707 0.13181 0.13339 0.13440 0.13679 0.13976 0.14399 0.14889 0.14913 0.16073 0.16278 0.16488 0.16799 0.16911 0.17329 0.17377 0.17709 0.18310 0.18467 0.18957 0.19095 0.19247 0.19554 0.20045 0.20340 0.20516 0.20991 0.21277 0.21562 0.22230 0.22321 0.22574 0.23365 0.23615 0.23739 0.23973 0.24203 0.24758 0.25192 0.25924 0.26421 0.27009 0.27824 0.28229 0.28546 0.28893 0.29242 0.29765 0.30547 0.30653 0.31878 0.31925 0.32195 0.32997 0.33227 0.33695 0.34270 0.34842 0.34938 0.35774 0.36203 0.36844 0.37203 0.38028 0.39218 0.39867 0.39989 0.40643 0.41232 0.41639 0.42032 0.43180 0.43562 0.44169 0.44604 0.45449 0.46170 0.46932 0.47144 0.47969 0.48563 0.50192 0.50350 0.50869 0.51407 0.52013 0.53092 0.53212 0.54190 0.55686 0.56027 0.57924 0.59394 0.60154 0.62020 0.63385 0.65679 0.68911 0.69828 0.70771 0.72482 0.72902 0.74955 0.76171 0.77509 0.78879 0.79194 0.79475 0.80355 0.82987 0.84137 0.85871 0.86663 0.87861 0.88180 0.89311 0.89606 0.90268 0.90815 0.91290 0.92307 0.93275 0.93627 0.94974 0.97568 0.98490 0.98944 0.99711 1.00819 1.02641 1.03676 1.04580 1.05181 1.05983 1.06815 1.07243 1.07831 1.08067 1.08795 1.09029 1.09359 1.09733 1.10017 1.10307 1.11031 1.11591 1.13040 1.13980 1.14245 1.15184 1.15613 1.16293 1.17394 1.18435 1.21539 1.22051 1.23965 1.26836 1.27476 1.28330 1.28849 1.31623 1.32105 1.34948 1.39300 1.40127 1.44587 1.57244 1.69300 1.72642 1.77582 1.78789 1.81504 1.87860 22.27719 22.45252 22.50691 22.52017 22.52851 22.54258 22.54733 22.56045 22.57662 22.57893 22.62271 22.65076 22.66040 22.66178 22.66444 22.68475 22.74120 22.77761 22.85585 31.55100 41.53046 41.54480 41.54845 41.57371 41.58516 41.59807 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82732 -18.79922 -18.79265 -18.77835 -18.77375 -18.74948 -13.98295 -10.02369 -9.97068 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 1 2.0221 0.1447 -0.8231 2.1880 -132.2991 -148.5687 -152.1152 20.0521 11.6016 -0.4363 12.0285 -4.2410 -7.7875 20.0521 11.6016 -0.4363 105.4248 -21.0621 1.1573 80.4054 41.3906 13.9804 26.5119 -2.7762 -5.8380 -7.8781 -15868.0087 -3193.0261 -522.9396 484.2230 352.2218 -18.5800 24.7755 -44.8438 25.3529 -3083.8706 -2922.9056 -599.4555 -136.1392 28.0687 -63.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4239799 0.0711669 0.0627871 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16492 LenP2D= 49397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.00D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 288 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1244.15654694547 -1244.15285244265 0.003694502821 -1244.43286182664 -0.280009383992 -1243.53979843404 0.893063392605 -1244.54298279210 -1.003184358061 -1244.61645103584 -0.073468243740 -1244.62493654534 -0.008485509503 -1244.62577675551 -0.000840210166 -1244.62587314022 -0.000096384718 -1244.62588449609 -0.000011355869 -1244.62593854766 -0.000054051569 -1244.62594418551 -0.000005637851 -1244.62594103876 0.000003146757 -1244.62594488506 -0.000003846302 -1244.62594501112 -0.000000126057 -1244.62594501387 -0.000000002750 -1244.62594501405 -0.000000000186 -1244.62594501408 -0.000000000028 -1244.62594501411 -0.000000000029 -1244.62594501 19 1.240870907479e+03 -7.643629530563e+03 2.790584099476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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. 7.95544236e-01 5.69131698e-02 -3.23845254e-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 52 53 8 8 8 8 8 8 7 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 1 1 1 1 1 -0.016475790 -0.048465767 -0.003197335 0.024548083 -0.024668472 0.001445133 -0.004446844 -0.017527403 0.029959905 0.009886126 -0.015171600 -0.031782785 0.023305273 -0.028323631 -0.000888258 -0.000589188 0.022183835 0.001095428 -0.002682059 0.004383446 0.001646232 0.017396194 0.004893852 0.007555782 0.017663190 -0.000709961 0.000411115 0.001407243 0.021927743 0.001112396 0.002947118 -0.016569726 -0.001475398 -0.014509837 0.013545241 0.007335460 -0.003977507 -0.003743094 0.018971756 -0.011587444 0.009865213 -0.003285236 -0.001888890 0.017122132 0.000921150 -0.000786151 0.011138036 -0.004901288 -0.013207730 0.009238649 0.000281548 -0.002293998 -0.012032598 0.005033326 -0.008534504 0.045520563 0.002827930 -0.023071254 0.000139939 0.001027846 0.002136335 0.009670876 0.000657034 -0.011074508 0.001306425 -0.008414666 0.000474896 -0.013146049 0.003105418 -0.003690946 -0.007019760 -0.018214511 0.005673974 -0.008365210 0.016954005 0.019945191 0.007597357 -0.000162452 -0.002572094 -0.003931127 0.004599895 0.004896961 -0.005523303 -0.012800954 0.008820418 0.003246486 0.001785047 0.004371952 -0.005997935 -0.013247529 -0.005040759 0.005773608 -0.002879238 0.001659512 -0.006561897 -0.013670728 -0.005286554 0.004302488 0.003246983 -0.006262358 0.006678475 -0.002743445 0.006616392 0.003337918 -0.000191368 0.006474301 0.000776179 -0.000165823 -0.004824182 0.004587769 0.002869073 -0.004905986 0.004916779 -0.002134835 -0.002203633 0.004804602 -0.004516839 0.000704779 0.000220679 0.005874526 -0.004807843 -0.004661620 -0.000035860 -0.003928335 -0.005764633 0.000851966 0.000473426 0.004793510 0.003509538 0.006141691 -0.001779184 0.000965583 -0.005413814 0.004678770 -0.005706404 0.006520430 -0.000444942 -0.005883277 -0.001919201 -0.003953542 0.003746416 0.004490383 0.005146435 0.006076842 -0.006540207 -0.002297854 0.005810029 0.002681907 -0.003284353 -0.003988815 0.004621147 -0.004864006 -0.000514647 -0.005577817 0.006458112 0.004383125 -0.005757490 0.006552549 -0.003258793 0.048465767 0.010702539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.66669170242 -1244.66675471376 -0.000063011335 -1244.66675433478 0.000000378977 -1244.66678821718 -0.000033882397 -1244.66679098302 -0.000002765844 -1244.66678746923 0.000003513794 -1244.66679270043 -0.000005231202 -1244.66679283107 -0.000000130638 -1244.66679283594 -0.000000004869 -1244.66679283608 -0.000000000141 -1244.66679283611 -0.000000000032 -1244.66679283607 0.000000000042 -1244.66679284 12 1.238798204379e+03 -7.551852207672e+03 2.746376202275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823544 -18.803263 -18.796046 -18.784356 -18.779623 -18.751654 -13.982337 -10.027565 -9.975455 -9.971104 -9.968033 -9.966039 -9.962738 -9.960308 -9.940931 -9.939194 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.13226 0.85933 0.95242 0.87277 1.09238 1.13498 1.24425 0.21337 0.24572 0.43376 1.13228 0.85937 0.94323 0.88872 1.01463 1.18022 1.26144 0.17150 0.33953 0.45661 1.13215 0.85960 0.93087 0.88730 1.31259 1.08490 1.09065 0.41421 0.25217 0.29048 1.13215 0.85960 0.93032 0.88947 1.25573 1.12803 1.10448 0.36250 0.27260 0.31583 1.13220 0.85947 0.93894 0.88267 1.05226 1.10927 1.31235 0.22689 0.23163 0.46660 1.13250 0.85919 0.97258 0.86135 1.26730 1.08736 1.03136 0.40146 0.25105 0.38666 1.15939 0.83084 0.83579 0.74337 0.91784 0.97625 1.13200 0.05447 0.11126 0.28508 1.17423 0.81414 0.73205 0.61826 0.81178 0.90045 0.96194 0.03880 0.10033 0.21398 1.17420 0.81371 0.74979 0.43465 0.94514 0.91065 0.82201 -0.08630 -0.23100 0.22278 1.17427 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0.92308 0.93151 0.13359 0.23719 0.24733 1.17420 0.81431 0.72539 0.68486 0.92157 0.91197 0.89692 0.22766 0.21183 0.17731 1.17430 0.81431 0.74837 0.67375 0.96951 0.94517 0.74673 0.18156 0.18814 0.08744 1.17430 0.81432 0.74827 0.67228 0.95880 0.93099 0.77209 0.18081 0.17677 0.10339 1.17427 0.81428 0.74885 0.68003 0.94443 0.75100 0.97399 0.21639 0.07632 0.17990 0.51936 0.23285 0.51847 0.29355 0.52420 0.25495 0.52018 0.29650 0.52257 0.24677 0.52080 0.29891 0.51478 0.24702 0.52240 0.24738 0.51858 0.21568 0.51587 0.26408 0.50864 0.23418 0.50877 0.23537 0.51457 0.26797 0.51142 0.25209 0.51804 0.25955 0.51461 0.26669 0.51154 0.25341 0.51767 0.25367 0.51816 0.25485 0.51706 0.24817 0.51704 0.24987 0.51827 0.25715 0.51742 0.24927 0.51734 0.25111 0.51608 0.22937 0.51672 0.26020 0.51643 0.25783 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 52 53 O O O O O O N 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 H H H H H -0.181230 -0.247530 -0.254906 -0.250701 -0.212279 -0.250794 -0.046290 -0.365963 0.244376 0.180416 0.081465 -0.320835 -0.319997 -0.297250 0.041255 0.124049 -0.666291 0.077147 0.258984 0.138461 -0.786503 -0.743364 -0.746016 -0.529289 -0.532008 -0.559459 0.247790 0.187985 0.220848 0.183325 0.230661 0.180288 0.238200 0.230211 0.265736 0.220047 0.257179 0.255860 0.217462 0.236493 0.222404 0.218699 0.235055 0.228660 0.226986 0.234768 0.233093 0.224577 0.233308 0.231550 0.254547 0.223080 0.225737 0.00000 -18.75165 -13.98234 -10.02756 -9.97545 -9.97110 -9.96803 -9.96604 -9.96274 -9.96031 -9.94093 -9.93919 -9.93317 -9.93159 -9.92240 -9.91615 -9.91560 -9.91427 -9.91182 -9.89495 -9.87807 -9.87636 -1.01718 -0.99532 -0.98246 -0.96289 -0.94522 -0.92003 -0.83013 -0.78750 -0.74743 -0.70597 -0.69133 -0.68330 -0.68072 -0.65805 -0.64705 -0.63899 -0.62976 -0.61539 -0.58735 -0.55947 -0.55351 -0.54734 -0.52344 -0.50190 -0.49596 -0.48211 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49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.13242 0.85919 0.96050 0.90357 1.03113 1.13234 1.24474 0.21221 0.29697 0.43716 1.13241 0.85926 0.95170 0.90498 1.02726 1.14977 1.23567 0.22724 0.30689 0.44533 1.13232 0.85941 0.94318 0.90507 1.32662 0.94747 1.15534 0.45112 0.15047 0.39371 1.13231 0.85944 0.93894 0.91518 1.07769 1.17091 1.18264 0.24491 0.38381 0.38675 1.13232 0.85937 0.94305 0.90693 1.05521 1.09438 1.28197 0.27870 0.26558 0.45355 1.13252 0.85917 0.97258 0.86485 1.23866 1.08367 1.05439 0.39408 0.27450 0.39636 1.15937 0.83096 0.82599 0.75302 0.90002 0.91012 1.20378 0.06191 0.05138 0.41329 1.17433 0.81421 0.73541 0.62643 0.79600 0.95334 0.88741 0.03517 0.21721 0.13262 1.17426 0.81382 0.74672 0.46927 0.92376 0.89297 0.82638 -0.09929 -0.20152 0.19925 1.17436 0.81387 0.75129 0.39903 0.89015 0.91436 0.78386 -0.04865 -0.07316 0.20527 1.17431 0.81377 0.76288 0.36027 0.76202 0.95211 0.86182 0.02833 -0.00472 0.20458 1.17436 0.81426 0.73395 0.62093 0.90856 0.79561 0.91707 0.11572 0.07669 0.17851 1.17436 0.81427 0.73453 0.61333 0.89469 0.84666 0.87957 0.16374 0.04850 0.15733 1.17448 0.81403 0.75410 0.61402 0.64952 0.99127 0.92745 0.04406 0.20238 0.13074 1.17436 0.81378 0.76061 0.43581 0.91036 0.75731 0.88798 -0.01448 0.02390 0.22043 1.17434 0.81389 0.75851 0.35564 0.92699 0.80189 0.83490 0.05952 -0.01208 0.18696 1.17423 0.81400 0.73467 0.59334 0.89817 0.92523 0.83544 0.15908 0.18905 0.28455 1.17435 0.81393 0.75678 0.38230 0.84661 0.83331 0.87108 -0.01350 0.03014 0.22891 1.17442 0.81386 0.76873 0.33003 0.77197 0.93305 0.83397 -0.00335 -0.09042 0.19121 1.17454 0.81379 0.79511 0.24967 0.90037 0.81268 0.75768 0.09680 0.07511 0.16025 1.17415 0.81432 0.72058 0.73062 0.96598 0.86000 0.91974 0.26533 0.16181 0.19721 1.17426 0.81435 0.72725 0.67427 0.88237 0.91233 0.90922 0.15458 0.21183 0.21020 1.17426 0.81434 0.72729 0.67785 0.91757 0.87229 0.91407 0.22534 0.13750 0.21094 1.17438 0.81430 0.74873 0.69449 0.98085 0.78150 0.86205 0.19212 0.11477 0.15542 1.17438 0.81430 0.74855 0.69165 0.81301 0.98386 0.82667 0.12637 0.20727 0.13116 1.17435 0.81430 0.74848 0.68859 0.95225 0.74195 0.94026 0.21655 0.08132 0.17515 0.51641 0.26358 0.51306 0.25348 0.51653 0.25504 0.51285 0.29742 0.51788 0.27618 0.51306 0.29713 0.51459 0.24144 0.51097 0.26010 0.51357 0.22711 0.50674 0.26396 0.50666 0.26241 0.50323 0.20393 0.50939 0.28270 0.50909 0.26472 0.51249 0.28185 0.50946 0.28447 0.50909 0.26352 0.51236 0.27609 0.51280 0.26872 0.50802 0.22979 0.51405 0.25455 0.50942 0.23527 0.51231 0.26514 0.51428 0.25646 0.51280 0.24190 0.51180 0.26670 0.51137 0.26158 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 52 53 O O O O O O N 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 H H H H H -0.210240 -0.240493 -0.264714 -0.292583 -0.271050 -0.270774 -0.109836 -0.372141 0.254369 0.189629 0.084636 -0.335652 -0.326971 -0.302039 0.029945 0.099456 -0.607748 0.076081 0.276523 0.164003 -0.809740 -0.670653 -0.671456 -0.518594 -0.517220 -0.533210 0.220010 0.233451 0.228422 0.189726 0.205938 0.189814 0.243972 0.228932 0.259316 0.229298 0.230930 0.292841 0.207916 0.226187 0.205658 0.206072 0.227383 0.211551 0.218480 0.262192 0.231396 0.255317 0.222555 0.229257 0.245299 0.221504 0.227051 0.00000 1.23430265e+00 5.39589401e-01 -7.27468121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1373 1.3715 -1.8490 3.8913 -120.5805 -144.6718 -155.2187 13.2705 5.5439 -0.6128 19.5765 -4.5148 -15.0617 13.2705 5.5439 -0.6128 183.1934 31.9970 -30.5954 84.3773 55.3491 -19.7587 31.4991 24.3397 -24.4636 -27.2138 -16783.3786 -2816.2093 -531.0157 569.3740 193.4495 254.6775 128.2676 -160.8734 122.7379 -3320.3551 -3120.5008 -598.5894 -102.8817 -54.3256 100.9035 0 -1244.6667928 4.818E-9 1.429E-5 14.5546484,-3.3566742,-11.1979742,9.8663151,4.1217691,-0.4556259 C01 [X(C19H27N1O6)] 1.2343027 0.5395894 -0.7274681 @ -0.000016928 0.000020403 0.000027010 0.000001667 -0.000009957 0.000015731 -0.000000824 -0.000005140 -0.000003045 -0.000038880 -0.000008951 0.000037344 0.000007491 0.000007870 0.000025863 -0.000000934 -0.000020038 0.000012287 -0.000006194 0.000056277 0.000034246 0.000031474 -0.000015402 -0.000024568 -0.000000611 0.000000988 -0.000034770 -0.000000285 0.000000274 0.000046378 0.000015663 -0.000007249 -0.000001502 0.000000672 -0.000013103 0.000001790 -0.000023936 -0.000026533 -0.000028348 -0.000017580 -0.000006827 -0.000005913 0.000013080 -0.000015429 -0.000043704 -0.000008033 0.000004270 0.000000858 -0.000000003 -0.000002491 0.000002709 0.000045226 -0.000001929 -0.000019182 -0.000015504 -0.000012468 -0.000009292 -0.000005091 0.000036528 -0.000011859 -0.000044630 0.000001412 -0.000014797 -0.000001692 -0.000002039 -0.000007569 0.000005282 -0.000010772 0.000005331 -0.000000424 0.000012689 0.000005453 0.000006167 0.000006445 -0.000017713 -0.000002166 -0.000002542 -0.000013144 -0.000006644 -0.000006605 0.000001584 -0.000009745 -0.000001562 0.000007546 -0.000004222 0.000002995 0.000004007 0.000001095 0.000004930 -0.000007751 0.000001568 0.000000921 -0.000002595 0.000008669 0.000004480 0.000006472 0.000014169 -0.000001553 -0.000003673 -0.000004639 0.000006156 -0.000010056 0.000000588 0.000002005 0.000001541 0.000032968 -0.000004545 -0.000004153 0.000015022 0.000015062 -0.000005347 0.000008810 -0.000015756 0.000015512 -0.000000350 0.000002736 -0.000002257 -0.000000563 0.000006478 0.000001174 0.000003499 -0.000000498 0.000000953 -0.000005126 0.000004102 0.000007878 0.000002246 0.000009224 -0.000001815 0.000000565 -0.000001222 -0.000005682 -0.000001790 -0.000002160 0.000003083 0.000004173 -0.000001667 0.000003566 0.000001663 0.000000246 0.000003090 -0.000002403 0.000000970 0.000007043 -0.000006409 -0.000010691 0.000002698 0.000004038 0.000006083 -0.000003255 -0.000000189 -0.000003469 -0.000001972 0.000002393 -0.000003223 0.000001274 -0.000002394 0.000000277 0.000001542 338.20639999999975 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000044500 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13272.inp" -scrdir="/scratch/" chk=000044500-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044500 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 16 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000120 0.000031 0.081302 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2322.0109915412 314 732 314 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 53 53 53 1.00e+00 60 F C19H27NO6 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 0 0 338.20639999999975 AuxInfo=1/0/N:22,23,21,26,25,24,12,13,8,14,17,10,9,19,15,11,18,16,20,7,6,5,4,3,2,1/E:(1,2)(7,8)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53OOOOOO1NCC3C3C3CCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s1s9;s7;s7;s2s8;s1s10;s3s11;s9;s4s16;s5s17s18;s2s6s15;s10;s12;s13;s3;s4;s5;s8;s8;s12;s12;s13;s13;s14;s14;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4239799 0.0711669 0.0627871 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= 22155 NPrTT= 112255 LenC2= 16492 LenP2D= 49397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.00D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1244.22678828961 -1244.36498528500 -0.138196995389 -1244.41882125836 -0.053835973366 -1243.77874193413 0.640079324235 -1244.61160658369 -0.832864649566 -1244.65566223847 -0.044055654772 -1244.66569205444 -0.010029815975 -1244.66666917605 -0.000977121613 -1244.66675474222 -0.000085566168 -1244.66676947747 -0.000014735251 -1244.66676519974 0.000004277736 -1244.66676909576 -0.000003896021 -1244.66676561976 0.000003475998 -1244.66676993146 -0.000004311703 -1244.66677008816 -0.000000156695 -1244.66677008910 -0.000000000944 -1244.66677008927 -0.000000000167 -1244.66677008931 -0.000000000040 -1244.66677008932 -0.000000000013 -1244.66677009 19 1.238798287300e+03 -7.551852155545e+03 2.746376106614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 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= 600000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 8.89D+02 2.00D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.15D+02 3.97D+00. 159 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.15D+00 8.63D-02. 159 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 3.60D-04 1.17D-03. 91 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.55D-08 1.85D-05. 11 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.87D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.75D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 740 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.364 5.838 259.979 11.974 -6.164 150.599 640.503 18.104 486.334 41.769 -25.139 249.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8601.300S Sun Sep 3 13:50:48 2017 -18.82354 -18.80326 -18.79605 -18.78434 -18.77963 -18.75165 -13.98235 -10.02757 -9.97546 -9.97110 -9.96803 -9.96604 -9.96274 -9.96030 -9.94093 -9.93919 -9.93316 -9.93159 -9.92240 -9.91615 -9.91560 -9.91427 -9.91183 -9.89494 -9.87806 -9.87637 -1.01717 -0.99532 -0.98245 -0.96289 -0.94522 -0.92003 -0.83014 -0.78751 -0.74743 -0.70597 -0.69133 -0.68330 -0.68072 -0.65805 -0.64705 -0.63899 -0.62976 -0.61539 -0.58735 -0.55947 -0.55352 -0.54734 -0.52344 -0.50190 -0.49596 -0.48211 -0.47520 -0.46644 -0.44326 -0.43772 -0.43089 -0.42608 -0.41812 -0.41512 -0.41193 -0.40544 -0.40330 -0.40026 -0.39163 -0.38981 -0.38721 -0.38112 -0.37822 -0.37644 -0.37316 -0.37148 -0.36349 -0.34974 -0.34514 -0.33819 -0.33547 -0.33262 -0.32731 -0.31470 -0.31370 -0.30754 -0.30530 -0.30440 -0.29926 -0.29503 -0.28835 -0.28375 -0.28000 -0.27149 -0.24699 -0.24575 -0.23703 -0.22463 -0.22086 -0.19365 -0.18815 -0.15598 -0.08583 -0.02688 -0.01793 0.01329 0.03876 0.04826 0.05499 0.06208 0.07500 0.08019 0.09119 0.09333 0.09445 0.09813 0.10006 0.10861 0.11016 0.12387 0.12597 0.12971 0.13362 0.13391 0.14220 0.14320 0.14646 0.15169 0.15322 0.15695 0.15960 0.16448 0.16747 0.16872 0.17298 0.17535 0.17768 0.18319 0.18383 0.18711 0.18963 0.19106 0.19159 0.19314 0.19832 0.20680 0.21032 0.21173 0.21453 0.21626 0.22093 0.22283 0.23074 0.23694 0.23760 0.24400 0.24744 0.25586 0.26636 0.27004 0.27380 0.27469 0.27857 0.28263 0.28715 0.29271 0.29686 0.30311 0.30747 0.30950 0.31182 0.31601 0.32269 0.32494 0.32805 0.33426 0.33797 0.34347 0.34989 0.36080 0.36865 0.37714 0.38316 0.38532 0.38882 0.39719 0.39874 0.40423 0.40765 0.41199 0.41487 0.42281 0.42761 0.43342 0.44355 0.44486 0.45690 0.46054 0.46371 0.47750 0.48855 0.49294 0.49943 0.50371 0.50916 0.51219 0.51844 0.54715 0.55836 0.57936 0.58120 0.59019 0.59841 0.62566 0.63805 0.68533 0.69690 0.70892 0.72231 0.73102 0.74639 0.75780 0.76815 0.77721 0.78578 0.79701 0.79810 0.80819 0.82605 0.84225 0.84958 0.85379 0.87104 0.88472 0.88799 0.90271 0.90653 0.90820 0.91671 0.92489 0.92851 0.93360 0.95590 0.96106 0.97237 0.97927 0.98494 0.99183 1.01420 1.02325 1.02834 1.04178 1.05741 1.06041 1.06826 1.07470 1.08144 1.08445 1.08766 1.09620 1.10077 1.11163 1.11410 1.12032 1.12655 1.12743 1.13403 1.15144 1.16185 1.17321 1.17905 1.17938 1.18572 1.20354 1.21670 1.23044 1.25384 1.25561 1.26117 1.29558 1.31965 1.36703 1.36972 1.38878 1.42003 1.51527 1.69237 1.72926 1.74466 1.76986 1.78264 1.84405 22.26350 22.45035 22.49612 22.50518 22.52634 22.53139 22.53283 22.55484 22.56124 22.56945 22.62036 22.63062 22.63634 22.64708 22.65283 22.66219 22.72630 22.74969 22.81658 31.54414 41.52377 41.52908 41.54348 41.56222 41.56805 41.58289 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 52 53 O O O O O O N 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 H H H H H -0.210239 -0.240512 -0.264680 -0.292584 -0.271016 -0.270805 -0.109819 -0.372195 0.254506 0.189703 0.084679 -0.335696 -0.327024 -0.301910 0.029934 0.099240 -0.607744 0.076217 0.276234 0.164088 -0.809672 -0.670685 -0.671439 -0.518529 -0.517267 -0.533139 0.220028 0.233461 0.228430 0.189744 0.205959 0.189809 0.243920 0.228904 0.259292 0.229277 0.230910 0.292837 0.207922 0.226204 0.205663 0.206074 0.227379 0.211544 0.218469 0.262172 0.231383 0.255340 0.222571 0.229247 0.245287 0.221501 0.227027 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 O O O O O O N C C C C C C C C C C C C C C C C C C C -0.210239 -0.240512 -0.264680 -0.292584 -0.271016 -0.270805 -0.109819 0.081294 0.254506 0.189703 0.084679 0.082478 0.068745 0.170914 0.029934 0.099240 -0.348452 0.076217 0.276234 0.164088 -0.056649 -0.030897 -0.026442 0.193495 0.189891 0.160677 0.00000 1.19840500e+00 -6.61649522e-01 6.85583930e-01 3.94364223e+02 5.83770202e+00 2.59978568e+02 1.19744610e+01 -6.16404990e+00 1.50598687e+02 -5.7086 -3.9486 0.0006 0.0009 0.0012 2.1288 13.4624 16.9742 19.0451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9971 16.9293 19.0321 48.0282 51.9275 59.2702 71.0718 75.0272 76.5881 82.3837 87.2683 94.1250 97.4302 110.5553 117.1019 154.5528 156.2332 166.4931 172.8678 190.0156 191.4365 204.7913 217.4267 228.7525 251.3719 263.4496 271.6415 281.5832 291.0902 299.8846 306.0883 322.5354 333.4730 351.8989 385.1014 388.3474 406.4523 425.6215 435.3275 457.1297 489.9255 504.1423 510.6078 576.4518 605.8244 623.0518 650.4275 683.1555 705.2452 724.6784 734.7593 746.8111 769.2665 775.4813 794.0220 796.1138 807.4180 833.2062 845.7502 882.1692 903.4781 917.7609 935.7103 988.7177 1001.7315 1026.0163 1034.2556 1044.0339 1055.6018 1068.6060 1076.7334 1080.0524 1084.4526 1085.7574 1089.8454 1109.3512 1111.6256 1114.1761 1126.6041 1151.6947 1155.2330 1156.9761 1182.2818 1188.3263 1202.8032 1208.6859 1224.3801 1249.2554 1282.6064 1290.9467 1294.1879 1298.4247 1330.2946 1358.6790 1362.4238 1371.2316 1380.7379 1385.5007 1386.8350 1387.7903 1398.5674 1413.8593 1417.8962 1434.4616 1442.4292 1446.1744 1456.7609 1458.9219 1460.3134 1462.1057 1463.8102 1466.8413 1470.8205 1472.4293 1476.7474 1479.6259 1480.3266 1482.3457 1484.7961 1485.9141 1488.7309 1492.1906 1568.7471 1587.4817 1602.0170 1612.0219 2856.0080 2865.9145 2915.8093 2961.3419 2974.8224 2979.3884 2981.9843 2982.0444 2982.3923 3027.4475 3034.0552 3039.3200 3046.2146 3050.0587 3057.2587 3074.0264 3075.6162 3085.9951 3088.3170 3090.4123 3091.3170 3116.8883 3126.0708 3126.3479 3129.6998 3130.8892 3172.0388 4.0998 4.9091 3.5097 4.1200 3.4373 3.5536 3.4207 2.9224 2.8492 2.4302 2.0490 2.0434 1.5559 2.7261 3.6965 2.2885 1.2228 1.4345 1.9707 2.4805 3.2974 1.4853 3.3656 2.2342 1.7021 1.6527 2.4686 3.9103 2.7205 4.1319 3.3236 4.5888 5.4643 5.3180 3.5573 4.7210 3.9677 5.1583 4.8814 2.9015 4.3302 7.3291 4.5974 6.7143 5.2819 4.6598 6.0691 5.4400 7.2471 8.0818 2.9956 2.9304 6.9442 3.5815 1.2579 1.1347 1.4031 1.9595 6.5647 7.7860 5.3436 2.1163 5.3870 2.2326 5.8398 4.4564 3.6920 1.4837 3.0272 1.9113 2.3208 2.5924 3.9751 2.1625 5.6414 1.2360 1.2917 1.2605 1.7264 1.3712 1.3776 1.5086 1.7382 2.0404 5.8521 2.2693 3.9868 1.4286 1.1656 1.2048 2.5895 1.4446 1.4423 4.4497 1.3503 1.3359 1.6759 1.9272 1.2694 1.3054 1.3890 1.9236 1.9143 1.2731 1.4444 1.1105 1.1704 1.0771 1.1159 1.0525 1.0543 1.0512 1.8336 1.0532 1.3111 1.0574 1.0483 1.0552 1.0464 1.0735 1.0725 1.0799 8.5980 9.0565 8.2685 8.3853 1.0719 1.0713 1.0699 1.0328 1.0390 1.0323 1.0356 1.0315 1.0355 1.0882 1.0876 1.0612 1.0970 1.1040 1.0887 1.0986 1.0979 1.1010 1.1020 1.1003 1.1003 1.0971 1.1007 1.1031 1.1073 1.1043 1.0913 0.0004 0.0008 0.0007 0.0056 0.0055 0.0074 0.0102 0.0097 0.0098 0.0097 0.0092 0.0107 0.0087 0.0196 0.0299 0.0322 0.0176 0.0234 0.0347 0.0528 0.0712 0.0367 0.0937 0.0689 0.0634 0.0676 0.1073 0.1827 0.1358 0.2189 0.1835 0.2813 0.3580 0.3880 0.3108 0.4195 0.3862 0.5506 0.5450 0.3572 0.6124 1.0975 0.7062 1.3145 1.1422 1.0658 1.5128 1.4959 2.1237 2.5006 0.9529 0.9629 2.4212 1.2690 0.4673 0.4237 0.5389 0.8015 2.7666 3.5700 2.5699 1.0502 2.7789 1.2859 3.4526 2.7641 2.3269 0.9529 1.9874 1.2859 1.5853 1.7817 2.7544 1.5020 3.9479 0.8962 0.9404 0.9219 1.2910 1.0716 1.0832 1.1898 1.4315 1.6976 4.9883 1.9533 3.5213 1.3136 1.1298 1.1830 2.5555 1.4349 1.5038 4.8396 1.4767 1.4800 1.8825 2.1797 1.4385 1.4813 1.6008 2.2655 2.2675 1.5435 1.7707 1.3684 1.4634 1.3508 1.4021 1.3257 1.3311 1.3326 2.3371 1.3453 1.6847 1.3639 1.3535 1.3661 1.3592 1.3964 1.4005 1.4167 12.4667 13.4470 12.5029 12.8384 5.1516 5.1842 5.3592 5.3365 5.4174 5.3987 5.4259 5.4042 5.4268 5.8765 5.8990 5.7755 5.9976 6.0510 5.9954 6.1163 6.1191 6.1775 6.1929 6.1917 6.1954 6.2797 6.3372 6.3524 6.3902 6.3776 6.4696 0.2449 1.2910 0.0897 0.4416 0.5260 0.8120 1.3528 3.3572 3.1287 2.3534 8.8556 1.7723 0.9056 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