Gaussian 09 GINC-KIMIK2132 CBGUSER 000094632 EM64L-G09RevD.01 21-Jun-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 314.23619999999977 1 1 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2514.inp" -scrdir="/scratch/" chk=000094632.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094632 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 17 7 8 9 10 4 17 19 16 6 13 14 11 12 26 27 28 29 30 31 32 33 34 14 35 15 36 16 17 37 18 18 38 20 39 21 22 40 41 42 23 43 24 44 25 45 25 46 47 1.2195 1.4461 1.5553 1.5554 1.5612 1.3783 1.4052 1.3857 1.2953 1.2531 1.4521 1.405 1.3949 1.395 1.0933 1.0944 1.0943 1.0934 1.0943 1.0943 1.0952 1.0944 1.0944 1.3916 1.0847 1.3948 1.0862 1.4911 1.5009 1.0947 1.3916 1.3948 1.0861 1.4897 1.0867 1.3997 1.3998 1.093 1.0931 1.0931 1.3948 1.0813 1.3949 1.0869 1.3947 1.0863 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 4 4 17 3 6 5 2 2 11 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 7 7 14 7 7 15 5 5 5 16 16 17 6 6 11 12 12 18 4 4 13 1 1 3 14 14 15 3 3 21 16 16 16 40 40 41 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 2 2 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 10 9 10 10 17 19 19 16 13 14 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 17 37 17 37 37 11 18 18 18 38 38 13 20 20 3 13 13 15 39 39 21 22 22 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 111.7059 111.7191 115.0827 107.7799 105.0077 104.9737 113.4102 119.4836 127.1026 107.0688 112.1067 110.1504 120.0176 119.9896 119.9928 108.9757 107.9594 108.4088 111.088 109.6492 110.6884 108.9262 108.4104 107.9602 109.6909 111.0621 110.718 108.2148 108.6168 108.6354 109.3551 109.3288 112.5908 119.7599 123.1326 117.1075 120.0074 121.8158 118.1767 108.6931 108.0554 115.7531 101.5212 110.8813 110.9488 119.7715 119.7543 120.4742 119.9971 120.024 119.9789 113.5933 123.8989 122.5062 129.0849 126.4991 104.4062 119.7686 120.7188 119.5126 120.3349 120.3434 119.3216 109.3754 110.3739 109.5769 109.218 109.1505 109.1257 120.3393 124.0652 115.5955 120.3294 121.9347 117.7359 120.0054 120.0742 119.9204 120.0068 120.0302 119.963 119.9975 120.0028 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 17 19 4 4 19 19 4 4 17 17 3 3 13 6 6 6 5 5 2 2 12 12 2 2 11 11 7 7 35 35 7 7 36 36 5 5 17 17 37 37 5 5 16 16 37 37 6 6 11 11 12 12 38 38 4 4 4 13 13 13 3 3 22 22 3 3 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 17 17 17 17 19 19 19 19 16 16 6 13 13 13 14 14 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 16 1 13 1 13 21 22 21 22 13 20 14 16 17 37 11 18 14 35 14 35 15 36 15 36 6 18 6 18 18 38 18 38 4 20 4 20 4 20 1 3 1 3 1 3 15 39 15 39 14 39 14 39 40 41 42 40 41 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 -120.005 60.0002 119.1749 -60.82 -0.3976 179.6075 -63.2558 57.5028 177.4559 59.8323 -179.4092 -59.4561 171.3562 -67.8853 52.0678 63.0429 -177.646 -57.6561 -60.0371 59.274 179.2639 -171.5841 -52.273 67.7169 -179.8369 -61.2154 61.5626 -56.5894 62.0321 -175.1899 56.9238 175.5453 -61.6767 -0.1492 -179.5058 -178.8144 0.0881 0.4833 179.3858 179.2644 -0.7708 0.0048 179.9696 0.1476 -179.4005 179.9406 125.4525 -125.1529 -0.0684 89.9984 -89.9918 -179.9918 -0.0783 0.003 179.9166 -179.9942 0.0528 0.0109 -179.9421 179.9977 -0.0122 0.079 -179.9309 -0.0157 -179.9831 179.939 -0.0284 113.6663 -66.7785 -0.0929 179.4623 -118.0168 61.5385 64.7047 -114.2355 178.9397 -0.0005 -63.1851 117.8746 179.9975 -0.0369 0.0074 179.973 0.0066 -179.9594 179.974 0.008 124.1657 3.9794 -116.2209 -55.3432 -175.5296 64.2702 179.9834 0.0066 0.0182 -179.9586 -179.9748 -0.0074 -0.0096 179.9578 -0.0177 179.9974 179.961 -0.0239 0.0006 179.988 -179.9682 0.0192 0.0085 -179.9883 179.9935 -0.0033 0.0 179.9968 -179.9874 0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14967 LenP2D= 45875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00231 0.00240 0.00403 0.00470 0.00852 0.00943 0.01079 0.01169 0.01470 0.01618 0.01746 0.01809 0.02032 0.02088 0.02104 0.02120 0.02128 0.02144 0.02150 0.02157 0.02157 0.02157 0.02158 0.02159 0.02168 0.02176 0.02182 0.02329 0.02602 0.02684 0.05111 0.05195 0.05433 0.05671 0.05773 0.05776 0.05852 0.05860 0.05895 0.06482 0.06637 0.07331 0.07409 0.07815 0.08201 0.13512 0.14637 0.15362 0.15424 0.15875 0.15927 0.15978 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16014 0.16026 0.16041 0.16055 0.16084 0.16120 0.16614 0.20342 0.21853 0.21996 0.22010 0.22670 0.22791 0.23528 0.24126 0.24293 0.24995 0.25092 0.26227 0.26633 0.26984 0.27224 0.28668 0.30304 0.30757 0.31518 0.32857 0.33775 0.34191 0.34247 0.34301 0.34308 0.34316 0.34326 0.34337 0.34349 0.34386 0.34440 0.34458 0.34467 0.34560 0.34923 0.35170 0.35200 0.35247 0.35267 0.35277 0.35289 0.35338 0.35470 0.36170 0.37675 0.39272 0.41572 0.42094 0.42185 0.42488 0.42868 0.44058 0.45820 0.46188 0.46492 0.46666 0.46677 0.46728 0.47695 0.48001 0.48183 0.50972 0.66075 0.85131 0.94823 RFO step: Lambda=-2.86710526D-07. 1 2 3 0.00224506 0.00000213 0.00000000 0.00000102 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.36959 2.89579 2.90249 2.90418 2.88937 2.71618 2.64442 2.71336 2.48933 2.46150 2.77624 2.72982 2.65366 2.67295 2.07518 2.07847 2.08077 2.07551 2.08082 2.07846 2.07952 2.07734 2.07729 2.67878 2.06413 2.67209 2.06908 2.87584 2.97870 2.09705 2.67936 2.66129 2.06776 2.82570 2.06689 2.68188 2.68035 2.09054 2.08092 2.09052 2.66647 2.06351 2.66319 2.06309 2.67075 2.06958 2.67271 2.06944 2.06883 1.91344 1.90930 1.96442 1.91588 1.88010 1.88004 1.97156 2.06318 2.24812 1.89092 1.94728 1.98279 2.10619 2.06374 2.11323 1.91186 1.89455 1.89876 1.91214 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0.00003 0.00005 0.00006 -0.00013 -0.00011 -0.00010 -0.00014 -0.00012 -0.00011 -0.00004 -0.00008 -0.00006 0.00018 0.00014 0.00015 0.00023 0.00019 0.00021 0.00098 0.00108 0.00110 0.00093 0.00103 0.00105 0.00087 0.00097 0.00099 0.00021 0.00003 -0.00038 -0.00044 -0.00018 -0.00024 -0.00170 -0.00170 -0.00191 -0.00191 0.00014 -0.00003 0.00058 0.00080 0.00030 0.00036 -0.00166 -0.00189 -0.00091 -0.00030 -0.00046 0.00015 0.00057 0.00023 0.00013 -0.00021 0.00031 0.00053 -0.00024 -0.00003 0.00013 -0.00013 0.00046 0.00020 -0.00125 -0.00107 -0.00038 -0.00020 -0.00122 -0.00105 0.00110 0.00115 0.00041 0.00047 0.00137 0.00142 -0.00003 0.00010 -0.00028 -0.00015 -0.00006 -0.00019 0.00020 0.00008 0.00090 0.00081 0.00087 0.00071 0.00062 0.00068 0.00003 0.00018 0.00002 0.00017 -0.00003 0.00009 -0.00002 0.00010 -0.00002 0.00000 -0.00017 -0.00015 0.00001 0.00002 -0.00011 -0.00010 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.36962 2.89608 2.90241 2.90411 2.88942 2.71652 2.64454 2.71311 2.48941 2.46134 2.77654 2.72960 2.65376 2.67292 2.07519 2.07846 2.08080 2.07553 2.08084 2.07845 2.07952 2.07733 2.07730 2.67898 2.06411 2.67216 2.06909 2.87586 2.97868 2.09701 2.67941 2.66117 2.06777 2.82575 2.06694 2.68194 2.68037 2.09055 2.08093 2.09057 2.66648 2.06353 2.66320 2.06312 2.67081 2.06961 2.67275 2.06946 2.06884 1.91331 1.90926 1.96464 1.91582 1.88006 1.88007 1.97159 2.06314 2.24814 1.89077 1.94714 1.98326 2.10639 2.06357 2.11321 1.91186 1.89452 1.89880 1.91217 1.91758 1.92866 1.91116 1.89884 1.89353 1.91897 1.91195 1.92910 1.88451 1.91185 1.91319 1.91324 1.91262 1.92790 2.08092 2.17289 2.02931 2.07731 2.13447 2.07140 1.97292 1.90572 1.95022 1.77027 1.97633 1.87613 1.98340 2.19586 2.10389 2.11041 2.07750 2.09527 1.96613 2.13484 2.18221 2.25836 2.19981 1.82493 2.08059 2.07855 2.12402 2.10291 2.07473 2.10554 1.94071 1.92646 1.92874 1.89730 1.87034 1.89883 2.07780 2.10185 2.10353 2.08298 2.08717 2.11303 2.10995 2.07788 2.09536 2.10604 2.08112 2.09602 2.08407 2.09973 2.09939 -2.10755 1.04144 2.07408 -1.06012 -0.01536 3.13363 -1.04513 1.04211 -3.14154 1.05243 3.13968 -1.04398 3.09489 -1.10105 0.99848 1.06118 -3.12430 -1.02479 -1.03884 1.05886 -3.12482 -3.08129 -0.98359 1.11592 -3.13187 -1.04928 1.06871 -1.02054 1.06205 -3.10315 1.04504 3.12763 -1.03756 0.00142 3.11812 -3.12985 0.02558 0.03990 -3.08786 3.11472 -0.02621 -0.05629 3.08596 -0.03006 3.11451 3.06897 2.60677 -1.72012 0.35298 -3.06609 0.06763 -3.12520 0.00377 0.00879 3.13776 3.13028 -0.00948 -0.00389 3.13953 3.12831 -0.00587 -0.00169 -3.13587 -0.00407 -3.14009 3.13576 -0.00026 2.08134 -1.06333 0.04335 -3.10133 -1.96152 1.17699 1.02952 -2.12529 3.11601 -0.03880 -1.08917 2.03920 -3.13508 -0.00142 -0.00187 3.13180 0.00688 -3.12657 -3.14034 0.00940 2.12019 0.01303 -2.08818 -1.01804 -3.12520 1.05678 -3.13876 0.00844 0.00216 -3.13382 3.13871 0.00066 -0.00222 -3.14027 -0.00106 -3.13982 3.13492 -0.00384 0.00118 -3.14072 3.13917 -0.00273 0.00004 -3.13951 3.13877 -0.00078 -0.00010 3.13945 -3.14138 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000023 0.009619 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.652134e-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 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 17 7 8 9 10 4 17 19 16 6 13 14 11 12 26 27 28 29 30 31 32 33 34 14 35 15 36 16 17 37 18 18 38 20 39 21 22 40 41 42 23 43 24 44 25 45 25 46 47 1.2539 1.5324 1.5359 1.5368 1.529 1.4373 1.3994 1.4358 1.3173 1.3026 1.4691 1.4446 1.4043 1.4145 1.0981 1.0999 1.1011 1.0983 1.1011 1.0999 1.1004 1.0993 1.0993 1.4175 1.0923 1.414 1.0949 1.5218 1.5763 1.1097 1.4179 1.4083 1.0942 1.4953 1.0938 1.4192 1.4184 1.1063 1.1012 1.1063 1.411 1.092 1.4093 1.0917 1.4133 1.0952 1.4143 1.0951 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 4 4 17 3 6 5 2 2 11 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 7 7 14 7 7 15 5 5 5 16 16 17 6 6 11 12 12 18 4 4 13 1 1 3 14 14 15 3 3 21 16 16 16 40 40 41 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 2 2 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 10 9 10 10 17 19 19 16 13 14 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 17 37 17 37 37 11 18 18 18 38 38 13 20 20 3 13 13 15 39 39 21 22 22 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 109.6321 109.3947 112.5527 109.7716 107.7215 107.7181 112.9622 118.2116 128.808 108.3416 111.5709 113.6056 120.6757 118.2436 121.0791 109.5416 108.5499 108.791 109.5573 109.8715 110.5036 109.5034 108.7992 108.4912 109.9479 109.5443 110.5266 107.9813 109.5431 109.6184 109.6114 109.5872 110.4581 119.222 124.498 116.276 119.0243 122.292 118.6837 113.0624 109.2256 111.7477 101.4248 113.1982 107.4687 113.6445 125.7977 120.5563 120.9136 119.0317 120.0539 112.6458 122.3246 125.0293 129.3968 126.0359 104.5622 119.2022 119.0977 121.6985 120.4864 118.867 120.6466 111.1938 110.3796 110.5148 108.7025 107.1612 108.7934 119.0449 120.4252 120.5291 119.3406 119.5843 121.0748 120.8881 119.0582 120.0535 120.6652 119.246 120.0888 119.4146 120.3037 120.2816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 17 19 4 4 19 19 4 4 17 17 3 3 13 6 6 6 5 5 2 2 12 12 2 2 11 11 7 7 35 35 7 7 36 36 5 5 17 17 37 37 5 5 16 16 37 37 6 6 11 11 12 12 38 38 4 4 4 13 13 13 3 3 22 22 3 3 21 21 19 19 43 43 19 19 44 44 21 21 45 45 22 22 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 17 17 17 17 19 19 19 19 16 16 6 13 13 13 14 14 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 16 1 13 1 13 21 22 21 22 13 20 14 16 17 37 11 18 14 35 14 35 15 36 15 36 6 18 6 18 18 38 18 38 4 20 4 20 4 20 1 3 1 3 1 3 15 39 15 39 14 39 14 39 40 41 42 40 41 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 -120.7297 59.7189 118.8501 -60.7013 -0.8568 179.5918 -59.8836 59.7056 -180.0003 60.3071 179.8964 -59.8095 177.332 -63.0787 57.2153 60.8035 -179.0045 -58.7125 -59.5314 60.6606 -179.0475 -176.5584 -56.3664 63.9255 -179.4988 -60.181 61.1695 -58.526 60.7918 -177.8577 59.8269 179.1447 -59.5048 0.0697 178.6534 -179.3052 1.4905 2.2964 -176.9079 178.558 -1.4047 -3.1156 176.9218 -1.7306 178.4501 175.8056 149.3112 -98.5728 20.2037 -175.5788 3.9834 -179.0088 0.2335 0.5297 179.7721 179.3193 -0.5563 -0.2302 179.8942 179.2208 -0.3669 -0.0828 -179.6705 -0.2409 -179.9069 179.6392 -0.0268 119.3237 -60.8628 2.5051 -177.6814 -112.3168 67.4967 58.9243 -121.8361 178.5105 -2.2499 -62.4834 116.7562 -179.6254 -0.087 -0.0911 179.4473 0.3977 -179.1283 -179.9397 0.5344 121.426 0.7004 -119.6936 -58.3703 -179.0959 60.5101 -179.8394 0.4732 0.1226 -179.5648 179.8363 0.0327 -0.1263 -179.9299 -0.0598 -179.8982 179.6272 -0.2112 0.0668 -179.9514 179.8674 -0.1509 0.0017 -179.8812 179.8385 -0.0444 -0.0051 179.8778 -179.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.23619999999977 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.180600 0.000000 2.371233 8.387942 0.000000 3.506778 7.974395 1.378263 0.000000 2.978799 5.387250 3.254764 3.276674 0.000000 3.661781 4.879889 4.364821 4.373040 1.253063 0.000000 6.910619 1.446138 7.382317 7.154911 4.269556 3.693927 0.000000 8.818670 1.555253 8.868927 8.459995 6.136546 5.882460 2.484705 0.000000 9.312990 1.555381 9.722555 9.342235 6.593214 5.875184 2.485007 2.513039 0.000000 8.382597 1.561217 8.233221 7.583089 5.425769 5.002360 2.538295 2.472592 2.472131 0.000000 5.827454 2.460787 6.209507 5.938947 3.038425 2.419174 1.394928 3.561776 3.555881 2.813392 0.000000 6.998358 2.460501 7.813682 7.814601 4.767131 4.188038 1.394999 3.031962 3.039455 3.839979 2.416060 0.000000 2.432584 6.688798 2.297123 2.333881 1.452062 2.246807 5.642929 7.476794 7.868890 6.524371 4.335537 6.193464 0.000000 4.629463 3.734193 5.406707 5.411507 2.181092 1.405000 2.410311 4.708214 4.703801 4.202817 1.391635 2.783037 3.508996 0.000000 6.033462 3.738985 7.188153 7.417712 4.269213 3.693672 2.416146 4.326939 4.332388 4.951657 2.789879 1.394821 5.641929 2.410238 0.000000 3.511543 6.988891 2.150652 1.295262 2.391574 3.318461 6.178611 7.643803 8.282777 6.550138 4.885813 6.935433 1.491073 4.420830 6.612274 0.000000 1.219535 7.752647 1.405207 2.326628 2.390012 3.316357 6.607069 8.383608 8.973213 7.754035 5.421489 6.925123 1.500904 4.414470 6.164623 2.317324 0.000000 4.754709 4.235938 5.977562 6.253233 3.038115 2.418922 2.789800 5.023330 5.023650 5.098065 2.416081 2.415819 4.334411 1.391588 1.394768 5.424002 4.872755 0.000000 3.014195 9.547630 1.385709 2.387421 4.519637 5.649713 8.534929 9.896449 10.920533 9.447393 7.439756 8.864993 3.658358 6.608024 8.175432 3.454148 2.498815 7.024632 0.000000 4.916955 6.561447 3.595418 2.459503 3.115857 3.721825 6.018001 7.275298 7.809966 5.817559 4.739373 7.020696 2.613383 4.672197 6.972072 1.489680 3.761841 5.903935 4.818561 0.000000 2.867307 10.196831 2.416285 3.670913 5.119629 6.150757 9.064025 10.536152 11.516281 10.278482 8.040770 9.193679 4.375980 7.041796 8.330099 4.563150 2.941600 7.203541 1.399676 6.009880 0.000000 4.400079 10.268863 2.416483 2.771261 5.527956 6.709483 9.388261 10.508687 11.705246 10.032441 8.310468 9.819916 4.665685 7.639064 9.254588 4.046388 3.750989 8.159347 1.399786 5.167058 2.416077 0.000000 4.190096 11.435278 3.690775 4.811609 6.477662 7.525620 10.318756 11.673645 12.781669 11.537296 9.349265 10.393595 5.758449 8.364631 9.513732 5.833263 4.335997 8.452610 2.424226 7.233863 1.394811 2.789765 0.000000 5.356773 11.499648 3.690890 4.166100 6.804998 7.988759 10.604764 11.648981 12.952266 11.318763 9.582259 10.951476 5.981555 8.873317 10.332870 5.438601 4.921099 9.280650 2.424240 6.550549 2.789633 1.394858 2.415841 0.000000 5.271953 12.037454 4.185003 5.009252 7.211745 8.344432 11.028600 12.190975 13.451420 12.014342 10.049502 11.213082 6.440103 9.194672 10.449901 6.197225 5.155876 9.410987 2.799293 7.464932 2.415876 2.416069 1.394726 1.394883 0.000000 9.070451 2.172504 9.336816 9.068868 6.573254 6.279790 2.757680 1.093255 2.723057 3.432884 4.029355 2.768634 7.978521 4.986626 4.044130 8.289747 8.769866 4.998469 10.311546 8.070214 10.826212 10.994590 11.930623 12.083729 12.519835 0.000000 8.239765 2.160105 8.103797 7.674341 5.612588 5.575392 2.697959 1.094365 3.459298 2.729800 3.468750 3.310004 6.915760 4.518944 4.402779 6.964893 7.743189 4.912947 9.066390 6.652837 9.742428 9.604012 10.835421 10.711271 11.283454 1.803827 0.000000 9.785533 2.165951 9.696162 9.177032 7.023607 6.766485 3.406382 1.094341 2.711656 2.596269 4.412190 4.039404 8.305947 5.655745 5.375089 8.351449 9.280866 6.062526 10.732887 7.826433 11.446186 11.263886 12.577323 12.411783 13.027267 1.788124 1.800392 0.000000 9.541715 2.172078 10.136999 9.882933 6.992622 6.270157 2.755673 2.724135 1.093392 3.432561 4.021786 2.773939 8.339020 4.979560 4.046742 8.871571 9.324128 4.995544 11.281508 8.546442 11.765856 12.124813 12.998626 13.324483 13.730215 2.476135 3.723458 3.045196 0.000000 10.222849 2.166076 10.464334 9.977382 7.416921 6.761435 3.406671 2.710161 1.094329 2.597396 4.408416 4.044115 8.652986 5.652865 5.378814 8.926882 9.804402 6.062881 11.661452 8.315170 12.332650 12.361227 13.587120 13.613161 14.185326 3.040688 3.705393 2.447817 1.788684 0.000000 9.121235 2.160150 9.630324 9.256328 6.436052 5.563135 2.699459 3.459166 1.094258 2.727654 3.459077 3.323561 7.622052 4.512248 4.413964 8.115682 8.798911 4.915251 10.888711 7.616287 11.480040 11.729020 12.791990 13.015960 13.507336 3.723404 4.285157 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437865 0.000000 2.399572 9.132651 0.000000 3.584750 9.475700 1.437339 0.000000 3.054102 6.090863 3.399702 3.420287 0.000000 3.385048 4.945241 4.386915 4.560947 1.302569 0.000000 6.372641 1.532385 7.866568 8.140479 4.728520 3.700246 0.000000 8.731544 1.535931 10.240644 10.419332 7.014263 5.915112 2.507755 0.000000 7.892837 1.536828 9.758094 10.262469 6.942455 5.878738 2.504820 2.513539 0.000000 7.255079 1.528990 9.084275 9.486564 6.250698 4.980880 2.546223 2.475191 2.475862 0.000000 5.179144 2.552610 6.652559 6.930234 3.553315 2.395562 1.404259 3.602978 3.586441 2.842645 0.000000 6.888651 2.529888 8.151273 8.345510 5.004281 4.265723 1.414464 3.035437 3.039993 3.852191 2.454253 0.000000 2.526359 7.226549 2.356272 2.365372 1.469125 2.293930 5.978789 8.196464 8.093763 7.144980 4.683791 6.405862 0.000000 4.418813 3.848564 5.542321 5.717118 2.300085 1.444556 2.434131 4.768612 4.743406 4.259141 1.417549 2.826613 3.617724 0.000000 6.329761 3.830604 7.266881 7.362077 4.199994 3.803488 2.437400 4.353707 4.346638 4.982523 2.825626 1.414011 5.663728 2.437622 0.000000 3.621818 8.499601 2.234471 1.317299 2.495179 3.580204 7.175074 9.345461 9.413368 8.507316 5.950163 7.428693 1.521827 4.756682 6.503623 0.000000 1.253931 7.832719 1.399365 2.365063 2.483548 3.210364 6.635315 8.991620 8.456889 7.723498 5.388942 7.051559 1.576261 4.400662 6.320852 2.398098 0.000000 5.116199 4.355963 5.915809 5.980758 2.797020 2.548158 2.823932 5.080953 5.059617 5.158556 2.462386 2.455360 4.264135 1.417855 1.408292 5.107031 4.984159 0.000000 3.098990 10.273313 1.435847 2.465529 4.746717 5.699650 9.033522 11.455832 10.765045 10.220152 7.863881 9.280592 3.775506 6.786093 8.381476 3.568160 2.557020 7.088655 0.000000 5.051135 8.869669 3.674935 2.465299 3.232701 4.200994 7.539012 9.496557 9.932979 8.938005 6.394303 7.710426 2.676605 5.211454 6.753146 1.495297 3.862070 5.433703 4.912199 0.000000 2.985797 10.306160 2.478585 3.773073 5.367023 6.124821 9.169649 11.605103 10.623581 10.205859 8.054593 9.469051 4.537769 7.120851 8.683982 4.712483 3.036392 7.481499 1.419189 6.144733 0.000000 4.492972 11.522673 2.457618 2.800357 5.750689 6.821124 10.228593 12.642317 12.059273 11.509246 9.065710 10.394214 4.742521 7.907762 9.396323 4.102497 3.797727 8.097100 1.418379 5.182356 2.465372 0.000000 4.338085 11.588821 3.758938 4.903989 6.753150 7.524152 10.474011 12.918838 11.814436 11.492355 9.399919 10.733595 5.927347 8.479122 9.933340 5.974712 4.444972 8.777259 2.439171 7.348703 1.411037 2.827278 0.000000 5.475807 12.672017 3.745917 4.209438 7.058575 8.095158 11.403143 13.848427 13.107788 12.652474 10.270741 11.549577 6.083769 9.143102 10.555201 5.510928 4.991226 9.301970 2.440671 6.572876 2.832367 1.409301 2.441549 0.000000 5.423467 12.711919 4.261451 5.089877 7.498965 8.410677 11.523708 13.985142 13.005450 12.654683 10.429730 11.713148 6.592365 9.405339 10.807386 6.317552 5.261861 9.614763 2.825717 7.542637 2.456816 2.453497 1.413298 1.414336 0.000000 9.110653 2.166412 10.516107 10.656127 7.247172 6.271292 2.739052 1.098138 2.747959 3.437143 4.021462 2.712457 8.537221 4.981908 4.003038 9.605076 9.326825 4.982560 11.714096 9.712767 11.887406 12.861370 13.182094 14.057541 14.214846 0.000000 8.653850 2.154918 10.000764 10.053376 6.709330 5.616992 2.723115 1.099876 3.461550 2.713236 3.510276 3.337060 7.834240 4.591810 4.455868 8.905188 8.787329 4.994043 11.285840 8.921455 11.551562 12.420627 12.906236 13.681291 13.913905 1.795624 0.000000 9.521313 2.158943 11.144482 11.373875 7.983387 6.831469 3.459050 1.101097 2.733562 2.667303 4.496134 4.047751 9.107111 5.752691 5.407237 10.304754 9.857367 6.140715 12.339408 10.480922 12.424612 13.560220 13.722991 14.748481 14.833304 1.800093 1.808463 0.000000 8.318438 2.166840 10.056403 10.513074 7.187506 6.246072 2.742393 2.741299 1.098313 3.437266 4.013947 2.724507 8.448347 4.966798 4.003958 9.681475 8.821587 4.970338 11.048791 10.150524 10.939677 12.298476 12.109882 13.337989 13.260864 2.517157 3.742574 3.076818 0.000000 8.757069 2.159852 10.699972 11.226130 7.916635 6.795348 3.457063 2.741033 1.101121 2.661101 4.479461 4.055340 9.009727 5.729253 5.404746 10.360965 9.369290 6.123350 11.699335 10.871085 11.513135 13.016413 12.689611 14.054357 13.913748 3.097750 3.739716 2.498653 1.801098 0.000000 7.143831 2.154939 9.133656 9.766277 6.572182 5.544471 2.710176 3.460810 1.099875 2.720467 3.474847 3.331691 7.643095 4.537957 4.430478 9.018443 7.823241 4.944745 10.052278 9.689814 9.803462 11.381302 10.947769 12.367001 12.179333 3.743298 4.284840 3.737455 1.795622 1.808732 0.000000 8.238035 2.141869 10.132259 10.560355 7.347442 6.072947 3.477756 2.663633 2.675289 1.100436 3.933952 4.658395 8.212614 5.351460 5.897904 9.583718 8.759893 6.197092 11.243181 10.003044 11.174442 12.549226 12.435181 13.671595 13.629242 3.660986 3.038982 2.381012 3.665741 2.386900 3.066398 0.000000 7.197641 2.161188 8.851926 9.122510 5.947939 4.663438 2.791123 2.706310 3.440869 1.099282 2.764634 4.125668 6.764921 4.102524 5.109587 8.060058 7.522873 5.114806 10.067788 8.361992 10.181906 11.304443 11.514665 12.508146 12.613546 3.724170 2.478529 3.010913 4.289602 3.674711 3.724774 1.797614 0.000000 6.485122 2.162131 8.472341 9.015012 5.908102 4.651636 2.800149 3.440403 2.696977 1.099257 2.767991 4.136654 6.696932 4.100789 5.117491 8.137677 7.084586 5.116106 9.524958 8.738856 9.400384 10.857829 10.647516 11.941282 11.856111 4.289791 3.725214 3.673417 3.720479 2.984595 2.476490 1.797326 1.805964 0.000000 5.028225 2.835643 6.649102 6.988214 3.796579 2.504178 2.214167 3.935696 3.913523 2.503653 1.092292 3.469647 4.644179 2.138567 3.915888 6.007861 5.319150 3.422880 7.854756 6.511842 7.998100 9.095309 9.347936 10.292921 10.415430 4.590076 3.761488 4.658041 4.577231 4.633199 3.719596 3.582120 2.256747 2.250971 0.000000 7.908019 2.757434 9.188825 9.385282 6.075997 5.360608 2.203245 2.906540 2.926642 4.254739 3.457068 1.094911 7.489753 3.921161 2.164362 8.482970 8.105918 3.434437 10.284398 8.723645 10.435402 11.389223 11.665944 12.517639 12.653663 2.238576 3.428797 3.801101 2.268659 3.824190 3.445650 4.859546 4.651964 4.665087 4.400294 0.000000 2.857237 7.108689 3.059237 3.089028 2.144273 2.398339 6.016505 8.059688 8.072172 6.807750 4.639728 6.659903 1.109711 3.837899 6.116721 2.208593 2.183169 4.765617 4.402364 3.085531 5.069582 5.379407 6.447124 6.690820 7.156599 8.531009 7.628753 8.898032 8.551986 8.902436 7.646291 7.831864 6.326351 6.359025 4.356970 7.754582 0.000000 7.042468 4.696301 7.782957 7.813954 4.895021 4.711353 3.425691 5.046651 5.043029 5.961272 3.919780 2.167587 6.357185 3.432970 1.094209 7.029097 6.971362 2.173489 8.830901 7.202597 9.162964 9.755445 10.351703 10.874018 11.154951 4.490360 5.194876 6.075214 4.494372 6.077147 5.174404 6.816417 6.123593 6.132274 5.010069 2.470554 6.925982 0.000000 4.958366 5.449503 5.347032 5.291730 2.518787 2.803034 3.917409 6.142587 6.113388 6.214211 3.444952 3.454910 3.931660 2.171379 2.190501 4.508877 4.629746 1.093750 6.485563 4.804304 7.000434 7.374373 8.262040 8.577622 8.981990 5.995110 6.006262 7.213229 5.975134 7.188661 5.942646 7.266974 6.122201 6.118419 4.303865 4.345235 4.640480 2.531067 0.000000 5.430680 8.837106 4.300318 3.202860 3.634450 4.327832 7.616492 9.397278 10.007605 8.760447 6.425158 7.940453 2.989094 5.408345 7.132039 2.157731 4.316524 5.836129 5.567037 1.106267 6.748154 5.885340 7.976949 7.268390 8.212988 9.708908 8.732255 10.330728 10.311142 10.880293 9.813899 9.786246 8.077131 8.607446 6.399969 8.963566 2.991850 7.682264 5.375923 0.000000 5.750045 9.932810 3.986670 2.584449 4.205136 5.255807 8.574971 10.540981 10.973171 10.033083 7.459095 8.667272 3.572946 6.235497 7.631913 2.143669 4.508318 6.338782 5.006299 1.101178 6.352067 4.967036 7.422620 6.290158 7.407867 10.715709 9.961691 11.538960 11.151987 11.928433 10.719389 11.100530 9.460399 9.827288 7.603348 9.656481 4.029918 7.982970 5.602932 1.793784 0.000000 5.390549 8.328572 4.270321 3.185864 3.013682 3.955545 6.948923 8.854177 9.399384 8.557130 5.933786 6.974208 2.992250 4.703053 5.954851 2.149217 4.284206 4.716960 5.544464 1.106258 6.710749 5.886110 7.945414 7.268745 8.197791 8.976473 8.280761 9.876374 9.525393 10.361708 9.239648 9.626438 8.001015 8.455538 6.210085 7.939554 3.516036 6.323287 4.044801 1.780403 1.794796 0.000000 2.251987 9.463285 2.716788 4.143572 4.998734 5.567090 8.406408 10.814828 9.718021 9.320756 7.314931 8.781781 4.305058 6.505384 8.114962 4.830474 2.728962 6.964396 2.185418 6.318902 1.091961 3.455077 2.179169 3.924315 3.446755 11.131586 10.817007 11.589597 10.077174 10.573916 8.860232 10.257864 9.358988 8.469845 7.215505 9.736355 4.755037 8.664582 6.621675 6.854483 6.702314 6.804872 0.000000 4.986727 11.666634 2.668409 2.406265 5.686418 6.834061 10.326195 12.688264 12.312703 11.685215 9.154567 10.451811 4.663478 7.934454 9.396186 3.703336 4.065407 8.072881 2.175477 4.531540 3.449232 1.091742 3.918943 2.183195 3.447891 12.887160 12.386412 13.639276 12.527789 13.287678 11.713989 12.746975 11.396299 11.117320 9.215662 11.454003 5.309253 9.723477 7.286315 5.252483 4.136677 5.271207 4.350382 0.000000 4.748001 11.793617 4.640569 5.882133 7.396411 8.046893 10.764971 13.184141 11.896039 11.666659 9.744991 11.054808 6.654307 8.930415 10.340575 6.874995 5.107137 9.258830 3.429084 8.293156 2.166002 3.922443 1.095176 3.436361 2.178792 13.460925 13.248418 13.936180 12.209471 12.726359 10.968576 12.558126 11.774154 10.761549 9.664245 11.949213 7.120084 10.772399 8.825452 8.894387 8.434881 8.855458 2.497710 5.014087 0.000000 6.512575 13.632486 4.621621 4.830346 7.887117 8.978797 12.330640 14.767828 14.101908 13.636545 11.200003 12.431669 6.900834 10.028173 11.383280 6.146768 5.937584 10.128682 3.430842 7.039243 3.927462 2.166425 3.436365 1.095102 2.180045 14.953766 14.566428 15.689624 14.306254 15.063226 13.385910 14.667899 13.457396 12.954431 11.243855 13.394556 7.509739 11.651030 9.344876 7.738608 6.595928 7.751721 5.019406 2.507919 4.345301 0.000000 6.432674 13.696839 5.356220 6.154838 8.578268 9.479077 12.526977 14.993671 13.930910 13.638421 11.456812 12.699755 7.685423 10.449246 11.795632 7.398290 6.338145 10.634430 3.920496 8.595245 3.447507 3.444620 2.181144 2.181842 1.094779 15.214545 14.951572 15.829582 14.176865 14.827708 13.074851 14.595811 13.629411 12.812751 11.441033 13.618848 8.236489 12.113377 9.996876 9.266649 8.409638 9.253489 4.350048 4.353599 2.514182 2.515401 0.000000 0.5147637 0.0765729 0.0718541 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14474 LenP2D= 44248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.42D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1083.95518940984 -1084.01320246309 -0.058013053250 -1083.30213788744 0.711064575657 -1084.24762609336 -0.945488205922 -1084.30301306033 -0.055386966973 -1084.30942269046 -0.006409630128 -1084.40013968210 -0.090716991638 -1084.41392815925 -0.013788477155 -1084.41584130806 -0.001913148803 -1084.41648924313 -0.000647935071 -1084.41651134512 -0.000022101990 -1084.41651319984 -0.000001854723 -1084.41640780685 0.000105392990 -1084.41639888997 0.000008916882 -1084.41640959508 -0.000010705112 -1084.41640986478 -0.000000269694 -1084.41640992386 -0.000000059081 -1084.41640994333 -0.000000019478 -1084.41640994610 -0.000000002768 -1084.41640994628 -0.000000000173 -1084.41640994632 -0.000000000049 -1084.41640995 21 1.080835891477e+03 -6.608248480422e+03 2.390554439238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93947835e+00 -1.84441959e+00 -1.38869936e+00 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 8 7 7 7 7 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 0.005432271 0.049674149 0.008967897 -0.040061737 -0.041377359 -0.018144697 0.000228514 0.020574326 0.002351223 0.006065223 -0.021074207 -0.006058573 0.036551040 -0.014054243 -0.020862008 -0.026562840 0.006735213 0.032126022 0.021055336 0.009481834 0.011942934 0.001369981 0.002706451 0.007808253 0.008059350 0.001452108 -0.003221087 0.000740677 0.012860772 -0.001333768 -0.001333289 -0.012308845 0.002876749 -0.013055384 0.006743033 -0.008724718 0.001230757 -0.009507835 0.005612013 -0.015956716 0.009756594 -0.001916828 -0.000192125 0.005030934 -0.000100972 -0.021063454 -0.028854164 0.005164649 0.007661383 -0.024352041 -0.008798857 0.004656017 0.016275843 0.002446931 0.015742356 0.005517797 -0.006556790 0.008175352 0.002770657 -0.002780003 0.003370211 0.019958098 0.002500232 0.002106191 -0.017962747 -0.005002859 0.003286235 0.001607739 -0.001699381 0.002019142 -0.003650248 -0.002065992 0.014881042 0.004531998 -0.007245831 0.000895698 0.003540518 -0.001761375 0.003009327 0.000720608 -0.002072582 -0.002550760 -0.002809684 -0.001146287 -0.000730080 0.003887852 0.000892716 -0.002586219 -0.002797126 -0.001081715 -0.000268033 0.001486956 0.003506910 -0.002910093 0.000016473 -0.001731656 0.003461131 -0.001419714 0.000928874 0.002390984 -0.001208773 0.002875882 0.000041280 -0.005147476 0.000715454 -0.005445882 0.001624615 -0.003365440 -0.006720497 0.003769895 0.007790817 -0.000793844 0.004658924 -0.001666487 0.004983386 0.001666399 0.002485245 -0.004230197 -0.003752753 0.007128582 0.001656363 -0.004607070 -0.001751282 -0.009064434 -0.001590692 -0.002538250 -0.008759267 -0.000327056 0.005102778 -0.005774418 -0.002300551 0.002698297 0.000865646 0.005613507 0.000889742 0.002358296 -0.004878346 -0.002414783 0.005766080 0.001317636 -0.002769976 0.049674149 0.011154104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.45527634200 -1084.45529570167 -0.000019359668 -1084.45529501974 0.000000681925 -1084.45529584366 -0.000000823917 -1084.45529588517 -0.000000041512 -1084.45529589658 -0.000000011402 -1084.45529589711 -0.000000000534 -1084.45529589726 -0.000000000154 -1084.45529589729 -0.000000000024 -1084.45529590 9 1.079202445070e+03 -6.498410540636e+03 2.337143400317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.846697 -14.293336 -14.161577 -14.158185 -14.157247 -14.130936 -10.111056 -10.102530 -10.102439 -10.102041 -10.101256 -10.072584 -10.062770 -10.058710 -10.050237 -10.046710 -10.046537 -10.042214 -10.021742 -9.986171 -9.967565 -9.967395 -9.966659 -9.966502 -9.963734 -1.089646 -1.073192 -1.057016 -1.026658 -0.931351 -0.892841 -0.861946 -0.840772 -0.835782 -0.831865 -0.830903 -0.804979 -0.762616 -0.759890 -0.749137 -0.736072 -0.714733 -0.692069 -0.674586 -0.656205 -0.629318 -0.624444 -0.621429 -0.611830 -0.594348 -0.585405 -0.578009 -0.569930 -0.558603 -0.549527 -0.546567 -0.542146 -0.528650 -0.521605 -0.516189 -0.514793 -0.510507 -0.507552 -0.501507 -0.490615 -0.486885 -0.475728 -0.471716 -0.464307 -0.462243 -0.456829 -0.456427 -0.446277 -0.441539 -0.433463 -0.428816 -0.423245 -0.403958 -0.384394 -0.382309 -0.377015 -0.366888 -0.361711 -0.340958 -0.325363 -0.304090 -0.296012 -0.287461 -0.265568 -0.229700 -0.185606 -0.163509 -0.155049 -0.134294 -0.120625 -0.097241 -0.092829 -0.082942 -0.081654 -0.074328 -0.066753 -0.040436 -0.039050 -0.024053 -0.017055 -0.014437 -0.012131 -0.006103 -0.001068 0.013345 0.015534 0.019257 0.024913 0.034158 0.036080 0.038951 0.045351 0.047910 0.055608 0.061914 0.064167 0.065391 0.072885 0.079373 0.080620 0.086890 0.092058 0.098746 0.100798 0.107955 0.111958 0.115746 0.121539 0.124278 0.132527 0.133876 0.136583 0.143526 0.145861 0.152834 0.154726 0.160697 0.163988 0.170354 0.173087 0.175271 0.187225 0.188261 0.188974 0.197505 0.201459 0.212291 0.215317 0.220077 0.221088 0.225088 0.229060 0.231658 0.233493 0.244881 0.254865 0.255708 0.265863 0.269266 0.271793 0.274676 0.278214 0.287343 0.294978 0.300171 0.303541 0.312613 0.315914 0.316984 0.322806 0.331845 0.336682 0.338397 0.342564 0.347688 0.351043 0.361615 0.369937 0.370732 0.378522 0.383076 0.390912 0.404613 0.414955 0.420190 0.426095 0.428134 0.439322 0.456646 0.473948 0.482017 0.482334 0.494766 0.503568 0.513594 0.517595 0.527043 0.529329 0.541185 0.545448 0.556526 0.565655 0.568384 0.572393 0.587824 0.597969 0.602392 0.620691 0.670012 0.682908 0.693299 0.702427 0.716514 0.721740 0.734599 0.763481 0.764935 0.770734 0.790997 0.808529 0.815552 0.837371 0.845408 0.849452 0.857849 0.860394 0.882901 0.893131 0.898489 0.909877 0.918962 0.924765 0.926473 0.933249 0.953440 0.962288 0.972713 0.978517 0.997054 0.998700 1.001854 1.003070 1.022888 1.033409 1.053026 1.063138 1.071318 1.087036 1.112276 1.149367 1.165086 1.201044 1.217148 1.239047 1.257189 1.292639 1.333896 1.361300 1.365315 1.385548 1.404986 1.431949 1.461298 1.626289 22.158738 22.225782 22.335336 22.365018 22.393760 22.402908 22.405017 22.423494 22.447785 22.492919 22.498432 22.507291 22.544111 22.555356 22.565373 22.571727 22.620635 22.640632 22.710689 31.311962 31.326447 31.406661 31.424520 31.456450 41.458774 29.116870 22.049767 22.044621 22.046671 22.045065 22.046244 15.955931 15.955760 15.956118 15.955907 15.955912 15.953617 15.954482 15.952576 15.955233 15.954145 15.952906 15.954039 15.956544 15.955464 15.954309 15.954690 15.955660 15.955745 15.956015 1.798250 2.120924 2.163488 2.390779 1.556526 1.859619 1.763483 1.483136 1.434850 1.587765 1.633678 1.775628 1.525219 1.560819 1.742671 1.660989 1.681937 1.505917 1.567346 1.469971 1.581518 1.446283 1.258946 1.430461 1.599754 1.239488 1.480017 1.333040 1.329288 1.033432 1.404283 1.160524 1.299454 1.275556 1.178429 1.156090 1.347550 1.360203 1.335800 1.347812 1.446381 1.702509 1.486327 1.527232 1.335126 1.416855 1.422238 1.372706 1.351892 1.260783 1.521731 1.628131 1.680791 1.138154 1.462845 1.181651 1.405225 1.444266 2.043375 1.510956 2.171983 2.020198 1.139435 1.555213 1.836443 1.501062 1.907454 1.806669 1.777250 1.815394 1.398944 1.614318 1.592789 1.736126 1.845544 1.935185 1.313142 1.588264 1.227112 2.448814 1.145749 1.361223 1.147073 1.367345 1.535477 1.334634 1.513242 1.367660 1.542271 1.325610 1.471874 1.670349 1.487425 1.789721 1.459031 1.458540 1.584200 1.427621 1.251151 1.472218 1.389243 1.464919 1.516304 1.437416 1.379669 1.416341 1.648137 1.596166 1.429740 1.675858 1.643368 1.547243 1.347646 1.989947 1.403956 1.446226 1.506322 1.555568 1.681001 1.802539 1.250399 1.308506 1.660960 1.619401 1.533898 1.785735 1.056565 1.548726 1.371582 1.907646 1.386220 1.459575 1.427144 1.581874 1.863367 1.625095 1.616215 1.718769 1.618222 2.350113 1.674339 1.686593 1.920836 2.136857 1.680746 2.012766 1.578511 1.636793 1.822837 1.651294 1.949375 1.541736 1.711424 1.668924 1.706795 1.919205 2.705140 2.137536 2.188880 2.066129 1.677435 2.343624 1.782343 1.592661 2.325754 2.811117 2.244224 2.779113 2.189974 2.191685 2.229318 3.095902 2.355740 2.385081 2.262696 1.997164 2.252836 2.334454 2.092291 2.126660 2.601007 2.827016 2.421153 1.998482 2.134828 2.118942 1.953177 2.226082 2.664806 2.304919 2.429431 2.891956 2.559849 2.562941 2.350911 2.996195 2.749474 2.813322 2.908308 2.896395 2.862353 2.849356 2.887385 2.800425 2.943463 2.806455 2.788119 2.782342 2.839239 2.932022 2.873765 2.742938 2.719532 2.857620 2.811416 2.875110 2.734803 2.563271 2.635541 2.893929 2.610792 2.607525 2.871512 2.863756 2.690647 2.512565 2.693914 2.616188 2.651099 2.736241 2.601719 2.915983 2.759287 2.818172 3.056453 2.857040 3.254889 3.817666 3.820402 4.123327 3.590489 3.242371 4.406203 5.078231 57.404913 57.410320 57.413085 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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 H 1S|2S|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 1.13255 0.85911 0.98002 0.85552 1.23567 1.09193 1.03954 0.38759 0.28697 0.32592 1.15946 0.83078 0.82449 0.83676 0.99590 0.99336 0.99486 0.21399 0.18487 0.19938 1.15928 0.83087 0.83382 0.74709 0.99597 0.97480 1.07613 0.12032 0.20401 0.32571 1.16008 0.82988 0.91601 0.81965 1.12675 0.81986 0.87179 0.19160 0.05539 0.22029 1.16006 0.82997 0.90970 0.88509 0.88335 0.81645 1.10488 -0.04751 0.25261 0.24685 1.16003 0.82989 0.91040 0.86841 0.88689 0.83346 1.10597 -0.02919 0.26665 0.24514 1.17441 0.81396 0.75803 0.34039 0.79101 0.87847 0.88992 -0.21398 0.17113 -0.16611 1.17432 0.81419 0.74003 0.71539 0.82877 0.89914 0.93681 0.12110 0.16188 0.16406 1.17432 0.81418 0.74011 0.71658 0.96607 0.70875 0.98931 0.20249 0.04488 0.19898 1.17430 0.81420 0.73867 0.72380 0.98634 0.96602 0.71910 0.22372 0.19388 0.05269 1.17433 0.81392 0.75125 0.59651 0.89812 0.78445 0.95000 0.10909 0.22083 0.18828 1.17435 0.81409 0.75328 0.53312 0.93635 0.79621 0.89304 0.19995 0.22514 0.02890 1.17427 0.81387 0.73219 0.68229 0.86781 0.88334 0.89341 0.08180 0.13020 0.18465 1.17442 0.81386 0.77159 0.38717 0.87244 0.79177 0.90716 -0.00377 0.18461 -0.06757 1.17442 0.81408 0.75763 0.55647 0.89323 0.76441 0.94558 -0.03009 0.20011 0.13954 1.17442 0.81402 0.77565 0.34615 0.84915 0.88525 0.81073 0.05181 -0.03323 0.10498 1.17450 0.81411 0.78916 0.24646 0.83976 0.85854 0.79600 0.12177 0.06419 0.12584 1.17439 0.81401 0.75813 0.57452 0.95094 0.74727 0.90854 0.10708 0.16989 0.07629 1.17437 0.81411 0.76687 0.29352 0.83793 0.87559 0.86557 -0.11199 -0.05877 0.11013 1.17416 0.81435 0.72564 0.71577 0.95745 0.87546 0.91481 0.24239 0.15152 0.18725 1.17435 0.81410 0.75138 0.55223 0.95739 0.86296 0.80686 0.13643 0.08844 0.20286 1.17435 0.81409 0.75192 0.55272 0.89209 0.91666 0.81581 0.05212 0.18528 0.22443 1.17442 0.81412 0.75637 0.53713 0.90534 0.89756 0.80016 -0.03925 0.16113 0.20945 1.17442 0.81413 0.75633 0.53280 0.93130 0.87643 0.79554 0.11341 0.02211 0.18179 1.17442 0.81416 0.75705 0.53605 0.92815 0.88251 0.79193 0.09613 0.08850 0.17040 0.50925 0.21826 0.50612 0.21256 0.50767 0.23190 0.50906 0.21832 0.50771 0.23236 0.50578 0.20968 0.50773 0.22626 0.50735 0.21376 0.50699 0.21061 0.50895 0.20335 0.51295 0.24083 0.49922 0.20081 0.51075 0.22940 0.50470 0.19209 0.50412 0.25335 0.50411 0.22950 0.50351 0.24893 0.50849 0.20111 0.51098 0.20692 0.51466 0.25045 0.51451 0.24767 0.51444 0.24545 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 O N N N N 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 -0.194835 -0.233857 -0.267995 -0.011284 -0.041442 -0.077653 0.562757 -0.555689 -0.555664 -0.592715 -0.486786 -0.354420 -0.443830 0.168327 -0.215380 0.221053 0.169672 -0.281062 0.432671 -0.758805 -0.347000 -0.379472 -0.216416 -0.198255 -0.239281 0.272489 0.281324 0.260433 0.272612 0.259926 0.284542 0.266003 0.278886 0.282395 0.287702 0.246216 0.299967 0.259852 0.303210 0.242528 0.266394 0.247561 0.290399 0.282103 0.234893 0.237816 0.240110 1.00000 -9.21952664e+00 -6.82659535e-01 -7.56513206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -23.4337 -1.7351 -1.9229 23.5764 43.4616 -126.6435 -131.1912 -5.6143 1.0546 2.3446 114.9193 -55.1858 -59.7335 -5.6143 1.0546 2.3446 -891.5368 84.6359 38.1057 18.7426 113.5969 36.2492 -65.7951 39.1831 31.9378 33.9419 -7954.9057 -1653.3913 -1162.1228 -81.6889 -748.5246 -231.3792 -200.8899 -610.5162 -304.8727 -2728.5108 -2724.8180 -491.9545 1.4941 -200.8042 -99.1868 0 -1084.4552959 7.666E-9 3.659E-5 85.4396901,-41.0292824,-44.4104077,-4.1740649,0.7840563,1.7431591 C01 [X(C19H22N5O1)] -8.8949174 -0.1979069 -0.434811 @ 0.000004310 0.000009230 0.000012458 0.000047891 -0.000015809 -0.000053685 0.000024603 0.000171915 0.000074385 0.000060368 -0.000150365 -0.000125891 0.000032730 0.000033329 0.000006645 0.000004017 0.000079430 -0.000042404 -0.000061403 0.000032038 0.000042593 -0.000007007 0.000004011 0.000011306 -0.000010292 0.000001325 0.000006087 -0.000039822 -0.000021078 0.000046855 0.000012259 0.000058558 -0.000001867 -0.000016134 0.000004244 0.000002674 0.000025257 -0.000151102 0.000048376 0.000066872 -0.000113207 0.000003150 0.000011868 -0.000013540 0.000013643 -0.000017203 0.000062223 0.000003318 -0.000036462 0.000032619 0.000015280 -0.000048941 0.000023060 -0.000009302 -0.000102522 -0.000084770 -0.000028319 0.000019500 -0.000018618 0.000002333 0.000014339 0.000022050 -0.000015441 0.000019833 0.000003558 0.000021105 -0.000011076 -0.000008681 -0.000004685 -0.000007063 0.000006304 0.000002085 0.000031656 0.000013701 0.000000027 0.000003313 0.000009290 -0.000004530 0.000010152 0.000003026 0.000007882 -0.000003019 0.000002175 0.000005367 -0.000000625 -0.000004641 -0.000005010 -0.000000941 -0.000010729 0.000005804 0.000005671 -0.000007712 0.000004278 0.000001749 0.000005832 -0.000010942 0.000001117 0.000002660 -0.000002522 -0.000007560 0.000005889 0.000005874 0.000020410 -0.000016481 -0.000014817 -0.000005176 -0.000006587 -0.000000182 -0.000023522 0.000021174 0.000003503 -0.000003128 -0.000000789 -0.000005026 0.000006248 0.000010782 0.000006041 -0.000005251 0.000004892 -0.000001122 0.000002440 0.000000841 -0.000001038 -0.000005522 0.000007766 -0.000010378 -0.000007023 -0.000000972 0.000004710 0.000005094 -0.000001377 -0.000008799 -0.000008641 0.000004431 0.000000995 -0.000001111 -0.000010828 -0.000009618 -0.000002252 0.000000934 -0.000001201 314.23619999999977 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000094632 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.23619999999977 1 1 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9491.inp" -scrdir="/scratch/" chk=000094632-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094632 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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000062 0.082127 0.025201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.6094291451 294 688 294 89 89 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437864 0.000000 2.399572 9.132651 0.000000 3.584749 9.475699 1.437338 0.000000 3.054102 6.090863 3.399703 3.420288 0.000000 3.385048 4.945241 4.386915 4.560946 1.302569 0.000000 6.372641 1.532385 7.866567 8.140479 4.728520 3.700246 0.000000 8.731544 1.535931 10.240643 10.419332 7.014262 5.915112 2.507755 0.000000 7.892836 1.536828 9.758093 10.262469 6.942454 5.878738 2.504819 2.513539 0.000000 7.255079 1.528990 9.084275 9.486564 6.250699 4.980880 2.546223 2.475191 2.475862 0.000000 5.179143 2.552610 6.652558 6.930233 3.553315 2.395562 1.404258 3.602978 3.586440 2.842645 0.000000 6.888650 2.529888 8.151272 8.345509 5.004280 4.265723 1.414464 3.035438 3.039993 3.852190 2.454253 0.000000 2.526358 7.226549 2.356272 2.365372 1.469125 2.293930 5.978789 8.196464 8.093763 7.144980 4.683791 6.405862 0.000000 4.418812 3.848564 5.542321 5.717118 2.300084 1.444556 2.434131 4.768612 4.743405 4.259141 1.417549 2.826613 3.617724 0.000000 6.329761 3.830604 7.266881 7.362077 4.199994 3.803489 2.437401 4.353708 4.346638 4.982524 2.825626 1.414011 5.663729 2.437623 0.000000 3.621818 8.499601 2.234471 1.317298 2.495180 3.580204 7.175074 9.345461 9.413368 8.507317 5.950164 7.428693 1.521827 4.756682 6.503623 0.000000 1.253931 7.832719 1.399364 2.365062 2.483548 3.210364 6.635315 8.991619 8.456889 7.723499 5.388942 7.051558 1.576261 4.400662 6.320852 2.398098 0.000000 5.116199 4.355963 5.915809 5.980758 2.797020 2.548158 2.823932 5.080953 5.059616 5.158556 2.462385 2.455360 4.264135 1.417855 1.408292 5.107032 4.984159 0.000000 3.098990 10.273313 1.435847 2.465529 4.746718 5.699650 9.033522 11.455832 10.765045 10.220153 7.863881 9.280592 3.775505 6.786093 8.381476 3.568160 2.557020 7.088655 0.000000 5.051135 8.869668 3.674935 2.465300 3.232700 4.200994 7.539012 9.496556 9.932979 8.938005 6.394303 7.710425 2.676605 5.211453 6.753145 1.495297 3.862070 5.433702 4.912198 0.000000 2.985797 10.306159 2.478585 3.773072 5.367023 6.124821 9.169649 11.605103 10.623580 10.205859 8.054592 9.469050 4.537769 7.120850 8.683982 4.712482 3.036392 7.481499 1.419189 6.144733 0.000000 4.492972 11.522673 2.457617 2.800357 5.750690 6.821124 10.228592 12.642317 12.059272 11.509246 9.065710 10.394214 4.742521 7.907761 9.396323 4.102496 3.797726 8.097100 1.418378 5.182356 2.465371 0.000000 4.338085 11.588821 3.758938 4.903988 6.753150 7.524152 10.474011 12.918838 11.814435 11.492355 9.399919 10.733594 5.927347 8.479122 9.933340 5.974712 4.444972 8.777259 2.439171 7.348702 1.411037 2.827278 0.000000 5.475808 12.672017 3.745917 4.209438 7.058575 8.095159 11.403143 13.848427 13.107788 12.652475 10.270741 11.549577 6.083769 9.143103 10.555201 5.510928 4.991226 9.301970 2.440671 6.572876 2.832367 1.409301 2.441549 0.000000 5.423468 12.711919 4.261452 5.089877 7.498965 8.410677 11.523709 13.985142 13.005450 12.654684 10.429730 11.713148 6.592365 9.405339 10.807386 6.317552 5.261861 9.614764 2.825718 7.542638 2.456817 2.453497 1.413298 1.414337 0.000000 9.110653 2.166413 10.516107 10.656128 7.247172 6.271293 2.739053 1.098139 2.747960 3.437143 4.021463 2.712457 8.537222 4.981909 4.003038 9.605076 9.326826 4.982560 11.714097 9.712767 11.887406 12.861370 13.182095 14.057541 14.214847 0.000000 8.653850 2.154918 10.000764 10.053376 6.709330 5.616993 2.723115 1.099876 3.461550 2.713235 3.510277 3.337060 7.834241 4.591810 4.455868 8.905189 8.787329 4.994043 11.285840 8.921455 11.551562 12.420627 12.906236 13.681292 13.913906 1.795625 0.000000 9.521313 2.158943 11.144481 11.373874 7.983387 6.831469 3.459050 1.101097 2.733562 2.667302 4.496134 4.047751 9.107111 5.752691 5.407238 10.304754 9.857367 6.140715 12.339408 10.480921 12.424612 13.560219 13.722990 14.748482 14.833304 1.800094 1.808462 0.000000 8.318438 2.166841 10.056403 10.513074 7.187506 6.246073 2.742393 2.741299 1.098313 3.437266 4.013947 2.724507 8.448347 4.966798 4.003959 9.681475 8.821587 4.970339 11.048791 10.150524 10.939677 12.298476 12.109882 13.337989 13.260864 2.517157 3.742574 3.076818 0.000000 8.757069 2.159852 10.699973 11.226131 7.916635 6.795348 3.457064 2.741033 1.101122 2.661101 4.479461 4.055340 9.009728 5.729253 5.404747 10.360966 9.369290 6.123351 11.699336 10.871085 11.513135 13.016413 12.689612 14.054358 13.913749 3.097750 3.739716 2.498653 1.801098 0.000000 7.143831 2.154940 9.133657 9.766277 6.572182 5.544472 2.710177 3.460810 1.099875 2.720467 3.474847 3.331691 7.643096 4.537958 4.430479 9.018444 7.823242 4.944746 10.052279 9.689814 9.803462 11.381301 10.947769 12.367002 12.179333 3.743299 4.284840 3.737456 1.795622 1.808733 0.000000 8.238034 2.141869 10.132259 10.560354 7.347442 6.072948 3.477756 2.663633 2.675289 1.100436 3.933952 4.658395 8.212614 5.351460 5.897904 9.583719 8.759893 6.197092 11.243181 10.003044 11.174442 12.549226 12.435181 13.671596 13.629242 3.660986 3.038982 2.381012 3.665740 2.386899 3.066398 0.000000 7.197641 2.161188 8.851926 9.122510 5.947939 4.663439 2.791122 2.706310 3.440869 1.099282 2.764634 4.125668 6.764921 4.102524 5.109588 8.060058 7.522873 5.114806 10.067788 8.361992 10.181906 11.304443 11.514665 12.508146 12.613546 3.724171 2.478529 3.010913 4.289602 3.674711 3.724774 1.797614 0.000000 6.485122 2.162131 8.472342 9.015012 5.908102 4.651637 2.800149 3.440403 2.696977 1.099257 2.767992 4.136654 6.696932 4.100790 5.117492 8.137678 7.084586 5.116106 9.524959 8.738856 9.400384 10.857829 10.647517 11.941283 11.856112 4.289792 3.725214 3.673417 3.720479 2.984595 2.476490 1.797325 1.805964 0.000000 5.028225 2.835643 6.649102 6.988214 3.796579 2.504178 2.214166 3.935696 3.913522 2.503654 1.092292 3.469646 4.644179 2.138566 3.915888 6.007861 5.319150 3.422880 7.854756 6.511842 7.998100 9.095309 9.347936 10.292922 10.415430 4.590076 3.761488 4.658041 4.577231 4.633199 3.719596 3.582120 2.256747 2.250971 0.000000 7.908019 2.757435 9.188825 9.385282 6.075997 5.360609 2.203246 2.906541 2.926642 4.254739 3.457069 1.094912 7.489753 3.921161 2.164362 8.482971 8.105918 3.434437 10.284398 8.723644 10.435402 11.389223 11.665944 12.517639 12.653663 2.238576 3.428798 3.801101 2.268659 3.824190 3.445651 4.859547 4.651965 4.665087 4.400294 0.000000 2.857237 7.108688 3.059237 3.089029 2.144273 2.398338 6.016504 8.059687 8.072171 6.807750 4.639727 6.659902 1.109711 3.837898 6.116721 2.208594 2.183169 4.765617 4.402365 3.085531 5.069582 5.379408 6.447125 6.690821 7.156599 8.531010 7.628752 8.898031 8.551986 8.902436 7.646291 7.831863 6.326351 6.359025 4.356969 7.754582 0.000000 7.042468 4.696301 7.782958 7.813954 4.895020 4.711354 3.425691 5.046650 5.043028 5.961271 3.919779 2.167586 6.357185 3.432971 1.094208 7.029098 6.971362 2.173489 8.830902 7.202597 9.162964 9.755445 10.351703 10.874018 11.154951 4.490359 5.194876 6.075214 4.494372 6.077147 5.174404 6.816417 6.123593 6.132274 5.010068 2.470553 6.925982 0.000000 4.958366 5.449503 5.347032 5.291730 2.518787 2.803034 3.917409 6.142586 6.113388 6.214212 3.444952 3.454909 3.931661 2.171380 2.190501 4.508878 4.629746 1.093751 6.485564 4.804304 7.000434 7.374374 8.262040 8.577622 8.981991 5.995110 6.006263 7.213229 5.975135 7.188662 5.942647 7.266974 6.122202 6.118420 4.303865 4.345236 4.640480 2.531067 0.000000 5.430679 8.837106 4.300318 3.202860 3.634451 4.327832 7.616492 9.397278 10.007604 8.760448 6.425158 7.940453 2.989094 5.408345 7.132038 2.157731 4.316524 5.836129 5.567036 1.106267 6.748153 5.885339 7.976949 7.268390 8.212988 9.708908 8.732255 10.330728 10.311142 10.880293 9.813899 9.786246 8.077131 8.607447 6.399969 8.963566 2.991850 7.682264 5.375923 0.000000 5.750044 9.932810 3.986670 2.584450 4.205137 5.255807 8.574971 10.540980 10.973171 10.033084 7.459095 8.667272 3.572946 6.235497 7.631912 2.143669 4.508318 6.338782 5.006299 1.101178 6.352066 4.967036 7.422620 6.290158 7.407868 10.715710 9.961692 11.538960 11.151987 11.928434 10.719390 11.100530 9.460399 9.827289 7.603349 9.656481 4.029919 7.982970 5.602932 1.793784 0.000000 5.390548 8.328571 4.270321 3.185864 3.013682 3.955544 6.948923 8.854177 9.399383 8.557130 5.933785 6.974208 2.992250 4.703053 5.954851 2.149217 4.284205 4.716959 5.544464 1.106257 6.710749 5.886110 7.945414 7.268745 8.197792 8.976474 8.280761 9.876374 9.525393 10.361708 9.239649 9.626439 8.001015 8.455538 6.210085 7.939554 3.516037 6.323287 4.044801 1.780402 1.794796 0.000000 2.251987 9.463285 2.716788 4.143572 4.998734 5.567090 8.406408 10.814828 9.718021 9.320756 7.314931 8.781781 4.305058 6.505384 8.114962 4.830474 2.728962 6.964396 2.185418 6.318902 1.091961 3.455076 2.179169 3.924315 3.446756 11.131587 10.817007 11.589597 10.077174 10.573917 8.860232 10.257864 9.358988 8.469845 7.215504 9.736355 4.755037 8.664583 6.621675 6.854482 6.702314 6.804872 0.000000 4.986726 11.666633 2.668408 2.406265 5.686418 6.834061 10.326194 12.688264 12.312703 11.685215 9.154567 10.451810 4.663478 7.934454 9.396186 3.703335 4.065406 8.072881 2.175477 4.531540 3.449232 1.091742 3.918943 2.183195 3.447891 12.887161 12.386412 13.639275 12.527789 13.287678 11.713989 12.746975 11.396299 11.117320 9.215662 11.454003 5.309253 9.723477 7.286315 5.252482 4.136677 5.271207 4.350382 0.000000 4.748001 11.793617 4.640570 5.882133 7.396411 8.046892 10.764971 13.184141 11.896039 11.666659 9.744991 11.054808 6.654307 8.930414 10.340575 6.874995 5.107138 9.258830 3.429084 8.293157 2.166002 3.922443 1.095176 3.436361 2.178792 13.460925 13.248418 13.936180 12.209471 12.726360 10.968576 12.558126 11.774154 10.761549 9.664245 11.949213 7.120084 10.772400 8.825452 8.894386 8.434881 8.855458 2.497710 5.014087 0.000000 6.512575 13.632485 4.621621 4.830346 7.887117 8.978796 12.330640 14.767828 14.101908 13.636545 11.200003 12.431669 6.900834 10.028172 11.383280 6.146768 5.937583 10.128682 3.430842 7.039244 3.927461 2.166425 3.436365 1.095102 2.180044 14.953766 14.566428 15.689623 14.306254 15.063227 13.385910 14.667899 13.457396 12.954432 11.243855 13.394556 7.509740 11.651030 9.344876 7.738608 6.595928 7.751721 5.019406 2.507920 4.345300 0.000000 6.432675 13.696839 5.356221 6.154838 8.578268 9.479077 12.526977 14.993671 13.930910 13.638422 11.456812 12.699755 7.685423 10.449246 11.795632 7.398290 6.338145 10.634430 3.920496 8.595245 3.447507 3.444620 2.181144 2.181842 1.094779 15.214546 14.951572 15.829582 14.176865 14.827709 13.074851 14.595811 13.629411 12.812752 11.441033 13.618848 8.236490 12.113378 9.996876 9.266648 8.409638 9.253489 4.350048 4.353599 2.514182 2.515400 0.000000 C19H22N5O(1+) 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 0 314.23619999999977 AuxInfo=1/0/N:20,8,9,10,25,23,24,15,18,21,22,12,11,16,14,19,7,13,17,6,5,4,3,2,1/E:(2,3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,21.2,22.2,24.4,25.1/rA:47O1N4NN2N2N2C3CCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s2;s2;s7;s7;s5;s6s11;s12;s4s13;s1s3s13;s14s15;s3;s16;s19;s19;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147638 0.0765729 0.0718541 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= 18915 NPrTT= 96732 LenC2= 14474 LenP2D= 44248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.42D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 271 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1084.01107472438 -1084.07101275666 -0.059938032278 -1084.10609856306 -0.035085806396 -1082.37943523285 1.726663330203 -1082.77536682749 -0.395931594632 -1084.38407389252 -1.608707065033 -1083.61518353010 0.768890362419 -1084.33667746909 -0.721493938993 -1084.44395440192 -0.107276932827 -1084.45362411205 -0.009669710129 -1084.45508062145 -0.001456509400 -1084.45520422973 -0.000123608278 -1084.45524754671 -0.000043316983 -1084.45525396899 -0.000006422276 -1084.45526349978 -0.000009530796 -1084.45526306493 0.000000434848 -1084.45526389787 -0.000000832933 -1084.45526396665 -0.000000068783 -1084.45526404362 -0.000000076966 -1084.45526404752 -0.000000003908 -1084.45526404764 -0.000000000111 -1084.45526404771 -0.000000000076 -1084.45526404769 0.000000000019 -1084.45526405 23 1.079202650482e+03 -6.498410934671e+03 2.337143590996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 4160749568 MDV= 3220183718 LenX= 3220183718 LenY= 3220096841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133350. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.99D+03 2.91D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.31D+02 4.26D+00. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 9.63D-01 7.93D-02. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.99D-04 1.59D-03. 93 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 7.87D-08 2.01D-05. 14 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.94D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.49D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 674 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.149 -14.183 222.133 1.827 6.482 169.449 847.735 -7.538 433.659 14.509 31.072 323.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3674.100S 2017-06-21T05:36:44.000+02:00 -18.84670 -14.29333 -14.16158 -14.15818 -14.15724 -14.13094 -10.11104 -10.10253 -10.10245 -10.10204 -10.10125 -10.07258 -10.06277 -10.05871 -10.05024 -10.04672 -10.04654 -10.04221 -10.02174 -9.98617 -9.96756 -9.96740 -9.96666 -9.96650 -9.96373 -1.08964 -1.07319 -1.05701 -1.02666 -0.93135 -0.89284 -0.86194 -0.84077 -0.83578 -0.83186 -0.83090 -0.80498 -0.76262 -0.75989 -0.74914 -0.73607 -0.71473 -0.69207 -0.67458 -0.65620 -0.62932 -0.62444 -0.62143 -0.61183 -0.59435 -0.58540 -0.57801 -0.56993 -0.55860 -0.54953 -0.54656 -0.54214 -0.52865 -0.52161 -0.51619 -0.51479 -0.51050 -0.50755 -0.50151 -0.49061 -0.48688 -0.47573 -0.47171 -0.46431 -0.46224 -0.45683 -0.45643 -0.44628 -0.44154 -0.43347 -0.42881 -0.42324 -0.40396 -0.38439 -0.38231 -0.37701 -0.36689 -0.36171 -0.34096 -0.32537 -0.30409 -0.29601 -0.28746 -0.26557 -0.22970 -0.18560 -0.16352 -0.15504 -0.13429 -0.12063 -0.09725 -0.09283 -0.08294 -0.08166 -0.07433 -0.06676 -0.04044 -0.03905 -0.02405 -0.01706 -0.01442 -0.01213 -0.00610 -0.00106 0.01335 0.01553 0.01926 0.02492 0.03417 0.03608 0.03895 0.04535 0.04792 0.05561 0.06191 0.06416 0.06539 0.07289 0.07938 0.08062 0.08689 0.09205 0.09874 0.10079 0.10795 0.11196 0.11574 0.12154 0.12427 0.13253 0.13388 0.13657 0.14352 0.14585 0.15284 0.15474 0.16071 0.16395 0.17036 0.17304 0.17528 0.18718 0.18829 0.18900 0.19749 0.20144 0.21229 0.21533 0.22006 0.22109 0.22509 0.22904 0.23163 0.23349 0.24486 0.25490 0.25568 0.26587 0.26925 0.27179 0.27465 0.27821 0.28732 0.29498 0.30017 0.30352 0.31259 0.31591 0.31695 0.32282 0.33186 0.33671 0.33838 0.34256 0.34768 0.35109 0.36161 0.36995 0.37076 0.37852 0.38311 0.39090 0.40463 0.41494 0.42018 0.42609 0.42813 0.43930 0.45666 0.47396 0.48201 0.48235 0.49476 0.50359 0.51359 0.51756 0.52703 0.52930 0.54122 0.54548 0.55652 0.56565 0.56837 0.57240 0.58780 0.59798 0.60244 0.62069 0.67002 0.68288 0.69327 0.70244 0.71647 0.72171 0.73467 0.76348 0.76495 0.77075 0.79097 0.80852 0.81552 0.83737 0.84539 0.84945 0.85789 0.86037 0.88294 0.89316 0.89848 0.90987 0.91894 0.92479 0.92647 0.93322 0.95350 0.96230 0.97271 0.97852 0.99706 0.99868 1.00188 1.00308 1.02293 1.03354 1.05303 1.06313 1.07131 1.08702 1.11230 1.14938 1.16508 1.20100 1.21707 1.23903 1.25715 1.29263 1.33387 1.36126 1.36534 1.38557 1.40496 1.43194 1.46133 1.62632 22.15875 22.22578 22.33533 22.36502 22.39375 22.40291 22.40502 22.42350 22.44779 22.49292 22.49844 22.50730 22.54411 22.55535 22.56538 22.57173 22.62064 22.64064 22.71069 31.31196 31.32646 31.40666 31.42452 31.45645 41.45877 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 O N N N N 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 -0.194739 -0.233833 -0.267806 -0.011202 -0.041404 -0.077716 0.563008 -0.555741 -0.555620 -0.592691 -0.486875 -0.354486 -0.443708 0.168584 -0.215422 0.220885 0.169282 -0.281295 0.432615 -0.758819 -0.347039 -0.379434 -0.216456 -0.198259 -0.239257 0.272496 0.281338 0.260439 0.272586 0.259900 0.284530 0.265976 0.278887 0.282379 0.287737 0.246178 0.299951 0.259857 0.303266 0.242543 0.266399 0.247578 0.290428 0.282110 0.234918 0.237829 0.240105 1.00000 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 O N N N N N C C C C C C C C C C C C C C C C C C C -0.194739 -0.233833 -0.267806 -0.011202 -0.041404 -0.077716 0.563008 0.258532 0.261396 0.234551 -0.199138 -0.108308 -0.143757 0.168584 0.044435 0.220885 0.169282 0.021971 0.432615 -0.002299 -0.056610 -0.097324 0.018462 0.039570 0.000848 1.00000 -8.90276701e+00 -1.55146671e-01 -2.55148770e-01 4.98149445e+02 -1.41826609e+01 2.22133010e+02 1.82657720e+00 6.48209705e+00 1.69448615e+02 -10.5796 -2.6159 -1.0315 -0.0011 -0.0008 0.0005 3.4844 19.2334 29.2717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3648 19.1967 29.2529 37.0534 50.6884 76.6179 95.2165 103.0438 134.3771 138.8746 144.6350 149.5363 186.5505 219.5736 233.0457 249.3933 259.4150 277.2328 287.6431 302.7876 313.8038 327.7351 333.9840 348.7450 359.8453 373.4431 388.2959 408.3159 408.9449 438.2127 468.6788 494.4032 509.8053 534.3701 543.6161 568.7226 602.5761 613.0815 623.0179 647.3560 658.7173 686.8172 698.3040 698.6346 723.6420 772.2340 786.6172 799.0478 806.8919 855.0232 873.0345 894.1607 905.9744 924.2223 933.0394 935.2561 935.9673 937.0558 979.9631 986.2980 987.0641 989.8552 1003.9840 1010.1734 1023.4944 1030.9136 1043.1474 1045.2949 1056.7572 1078.1704 1098.7802 1103.6213 1106.7957 1110.9607 1117.6138 1161.6201 1168.1902 1177.1125 1194.1054 1202.0981 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