Gaussian 09 GINC-KIMIK2023 CBGUSER 000145848 EM64L-G09RevD.01 21-Jul-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 316.2288999999998 0 1 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9709.inp" -scrdir="/scratch/" chk=000145848.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145848 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 16 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 15.9949146 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 0 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 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 6 6 9 10 34 11 21 22 14 15 16 8 9 26 27 11 28 29 30 31 12 13 32 33 14 16 15 17 18 19 20 24 35 23 36 25 37 23 38 39 40 41 42 43 44 45 25 46 47 1.2518 1.2516 1.4243 1.4215 1.0169 1.4582 1.4639 1.4639 1.3471 1.3471 1.4265 1.5324 1.5263 1.0971 1.0978 1.5284 1.0974 1.0956 1.0991 1.09 1.3984 1.3986 1.0984 1.0978 1.4052 1.4058 1.405 1.4058 1.3923 1.3923 1.3917 1.3917 1.0865 1.3971 1.0885 1.3971 1.0885 1.389 1.0874 1.0963 1.0943 1.0962 1.0958 1.0958 1.0961 1.0861 1.389 1.0858 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 A85 9 9 10 11 11 21 14 1 1 2 8 8 8 9 9 26 7 7 7 11 11 28 3 3 3 7 7 30 3 3 12 4 4 4 8 8 32 10 10 14 10 10 15 5 5 12 5 5 13 6 6 12 13 13 24 14 14 23 15 15 25 16 16 23 4 4 4 39 39 40 4 4 4 42 42 43 18 18 20 17 17 25 19 19 24 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 10 34 34 21 22 22 15 2 16 16 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 12 13 13 8 32 33 32 33 33 14 16 16 15 17 17 12 18 18 13 19 19 12 20 20 24 35 35 23 36 36 25 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 25 46 46 24 47 47 122.523 116.3032 113.3261 110.606 110.614 110.292 120.0962 122.5494 118.7263 118.7243 112.7053 109.2092 109.3497 109.6444 109.3794 106.3523 111.0921 109.3699 108.3289 109.7928 111.0514 107.103 110.7684 107.7935 115.233 106.3056 113.1322 102.7548 121.7025 117.7235 120.574 110.3285 109.9441 111.9065 106.9247 111.1829 106.3546 117.7795 121.7821 120.4384 117.7742 121.7729 120.4529 121.8833 120.0626 118.0541 121.8927 120.0604 118.0469 124.8163 114.8028 120.3809 120.3705 122.573 117.0557 121.6512 119.7791 118.5697 121.6573 119.7729 118.5699 119.5055 121.4358 119.0587 112.2601 111.7391 110.2344 108.4057 107.9564 105.978 110.6716 110.5807 112.1151 106.4443 108.4583 108.3693 119.9698 119.9143 120.1159 119.513 120.2513 120.2357 119.9595 119.9373 120.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 34 34 34 9 9 34 34 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 15 15 14 14 1 1 2 2 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 3 3 13 13 3 3 12 12 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 12 12 5 5 13 13 6 6 12 12 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 14 14 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 7 30 31 7 30 31 12 13 12 13 8 32 33 8 32 33 39 40 41 39 40 41 42 43 44 42 43 44 12 18 13 19 12 20 12 20 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 15 17 15 17 5 18 5 18 6 20 6 20 5 19 5 19 24 35 24 35 23 36 23 36 25 37 25 37 23 38 23 38 25 46 25 46 20 45 20 45 24 47 24 47 18 45 18 45 19 47 19 47 -179.765 64.3181 -49.7346 33.1968 -82.7202 163.2272 89.9236 -89.9975 -122.1603 57.9186 -81.0372 161.2727 43.3177 156.4638 38.7736 -79.1813 -60.2962 61.7432 179.3121 62.3907 -175.57 -58.001 -61.1478 -178.8491 60.0903 176.17 58.4687 -62.5918 0.0041 -179.9907 0.0044 179.9955 -89.9741 90.0321 90.0067 -89.9871 178.6852 57.332 -59.0825 -59.1948 179.452 63.0374 56.8035 -64.5497 179.0357 -179.7718 -62.9347 49.0964 58.354 175.1911 -72.7779 -57.9068 58.9303 170.9614 -179.634 -60.0986 55.5964 -58.5289 61.0065 176.7016 59.7278 179.2633 -65.0417 -179.9224 0.0763 -0.0036 179.9952 179.9335 -0.0766 0.0115 -179.9986 -0.0045 179.9905 179.9968 -0.0083 0.0177 -179.9888 -179.9836 0.0099 -0.0121 179.9966 179.9979 0.0066 -179.9994 -0.3338 -0.0098 179.6558 -179.9926 -0.0019 0.0124 -179.997 -179.9894 0.007 0.002 179.9984 179.979 -0.0087 -0.0151 179.9972 0.0041 179.9251 -179.6794 0.2415 -0.018 179.9932 179.9913 0.0024 -0.0077 -179.9801 179.9959 0.0235 0.019 -179.9922 -179.9931 -0.0042 0.0045 179.9768 -179.9165 0.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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= 15535 LenP2D= 48011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.30D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00246 0.00360 0.00456 0.00623 0.00832 0.00846 0.00870 0.01348 0.01459 0.01902 0.01947 0.02085 0.02097 0.02112 0.02135 0.02155 0.02159 0.02165 0.02178 0.02183 0.02192 0.02195 0.02212 0.02222 0.02291 0.02306 0.02412 0.02441 0.03648 0.03686 0.03896 0.04248 0.04826 0.04873 0.04935 0.05459 0.05535 0.07047 0.07101 0.07469 0.07510 0.07896 0.08180 0.08279 0.09406 0.09526 0.09973 0.12107 0.12154 0.12894 0.13114 0.14508 0.15352 0.15630 0.15841 0.15929 0.15961 0.15996 0.15999 0.16001 0.16011 0.16012 0.16030 0.16057 0.16155 0.17508 0.17884 0.21602 0.21914 0.21962 0.22034 0.22131 0.22362 0.22609 0.23107 0.23200 0.23724 0.24398 0.24706 0.24860 0.24989 0.25519 0.26178 0.29038 0.29298 0.29614 0.30479 0.33464 0.33870 0.33903 0.33940 0.33963 0.34047 0.34106 0.34111 0.34146 0.34152 0.34208 0.34294 0.34318 0.34861 0.34985 0.34992 0.35148 0.35250 0.35264 0.35293 0.35319 0.35716 0.36424 0.36513 0.37163 0.37904 0.40882 0.41196 0.42140 0.42206 0.42869 0.44046 0.44635 0.44782 0.44996 0.45639 0.45661 0.46596 0.46925 0.47042 0.47492 0.48584 0.53466 0.54520 0.72713 0.81523 1.16460 RFO step: Lambda=-1.50156211D-08. 1 2 0.00040932 0.00000009 0.00000009 0.00000007 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 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.45691 2.44399 2.79677 2.60065 1.93087 2.80371 2.79385 2.79303 2.58138 2.59889 2.79828 2.91999 2.91593 2.08917 2.09998 2.91459 2.09428 2.09176 2.10080 2.07772 2.73188 2.74858 2.09441 2.12185 2.76771 2.72827 2.74495 2.70949 2.72493 2.71614 2.64117 2.63916 2.07420 2.62984 2.06745 2.63211 2.06755 2.69623 2.06611 2.11726 2.08351 2.08764 2.08798 2.08815 2.11780 2.06777 2.70606 2.06942 2.06985 2.25094 1.97218 2.01528 1.97416 1.95062 1.94271 2.04154 2.15726 2.06696 2.05865 1.94640 1.92559 1.91168 1.90338 1.90584 1.86922 1.94897 1.93331 1.89305 1.88713 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-0.00019 -0.00021 -0.00020 0.00000 -0.00001 0.00002 -0.00013 -0.00014 -0.00011 0.00011 0.00014 -0.00006 -0.00009 0.00025 0.00026 0.00020 0.00020 0.00028 0.00024 0.00023 0.00032 0.00028 0.00028 0.00029 0.00025 0.00024 0.00008 0.00012 0.00013 0.00006 0.00009 0.00011 0.00007 0.00011 0.00012 -0.00010 -0.00006 -0.00008 -0.00005 0.00000 -0.00002 -0.00009 -0.00005 -0.00006 -0.00017 -0.00027 -0.00012 -0.00022 0.00022 0.00024 0.00017 0.00020 -0.00002 -0.00005 0.00006 0.00003 0.00015 0.00014 0.00005 0.00004 -0.00008 -0.00005 -0.00011 -0.00007 0.00002 0.00009 0.00005 0.00012 -0.00012 -0.00009 -0.00009 -0.00006 0.00008 0.00005 0.00005 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00007 0.00005 0.00004 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00006 -0.00002 -0.00007 0.00004 -0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00001 0.00003 0.00005 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00013 0.00008 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00007 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00004 0.00002 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00017 0.00014 0.00017 0.00027 0.00024 0.00026 0.00009 0.00004 -0.00001 -0.00005 -0.00043 -0.00047 -0.00048 -0.00068 -0.00071 -0.00072 -0.00042 -0.00045 -0.00044 -0.00016 -0.00018 -0.00017 0.00001 0.00001 0.00004 -0.00020 -0.00020 -0.00017 0.00009 0.00013 -0.00003 -0.00005 0.00014 0.00013 0.00011 0.00010 0.00009 0.00006 0.00006 0.00016 0.00014 0.00014 0.00013 0.00011 0.00011 0.00001 0.00005 0.00006 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00008 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 -0.00009 -0.00006 -0.00007 -0.00012 -0.00023 -0.00007 -0.00019 0.00017 0.00016 0.00013 0.00012 -0.00004 -0.00008 0.00006 0.00002 0.00015 0.00016 0.00003 0.00005 -0.00008 -0.00005 -0.00007 -0.00005 0.00003 0.00006 0.00002 0.00005 -0.00011 -0.00008 -0.00007 -0.00004 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00007 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00003 2.45683 2.44403 2.79674 2.60064 1.93087 2.80366 2.79380 2.79297 2.58137 2.59892 2.79833 2.91997 2.91595 2.08917 2.09998 2.91461 2.09428 2.09177 2.10083 2.07775 2.73189 2.74858 2.09441 2.12185 2.76773 2.72828 2.74495 2.70949 2.72496 2.71614 2.64115 2.63916 2.07420 2.62983 2.06745 2.63211 2.06755 2.69625 2.06611 2.11729 2.08352 2.08765 2.08798 2.08816 2.11781 2.06777 2.70607 2.06943 2.06985 2.25090 1.97219 2.01529 1.97418 1.95075 1.94279 2.04153 2.15724 2.06697 2.05866 1.94635 1.92562 1.91168 1.90346 1.90583 1.86918 1.94902 1.93333 1.89306 1.88711 1.92547 1.87458 1.96831 1.88720 1.91906 1.90404 1.93121 1.84959 2.17586 2.06942 2.03713 1.97639 1.87246 1.94924 1.89368 1.90422 1.86342 2.04116 2.22228 2.01968 2.06638 2.15020 2.06602 2.16950 2.03283 2.08083 2.15400 2.05126 2.07714 2.12173 2.00150 2.14653 2.11719 2.10977 2.05496 2.12349 2.02873 2.13064 2.11349 2.03894 2.13072 2.08871 2.07448 2.11802 1.97131 1.92936 1.90884 1.88409 1.88711 1.88048 1.91534 1.91347 1.98103 1.88478 1.88489 1.88166 2.08691 2.10684 2.08705 2.09807 2.09330 2.09178 2.09430 2.09934 2.08954 -2.44335 1.73296 -0.27894 1.03421 -1.07267 -3.08457 0.43589 -2.66201 -3.04852 0.13677 -1.20220 2.99204 0.95579 2.87169 0.78275 -1.25350 -1.07614 1.03694 3.10467 1.13737 -3.03274 -0.96502 -0.99597 -3.06334 1.11468 3.06095 0.99359 -1.11158 -0.05872 3.09045 0.16223 -3.02218 -2.64812 0.66385 0.51963 -2.45158 3.07679 0.97231 -1.08093 -1.08826 3.09044 1.03720 0.96513 -1.13935 3.09059 3.10543 -1.08053 0.94773 0.97446 3.07169 -1.18324 -1.06269 1.03454 3.06280 -3.07040 -0.99365 1.03030 -0.93912 1.13763 -3.12161 1.10614 -3.10030 -1.07635 -2.74226 0.38703 0.35638 -2.79752 2.83420 -0.26988 -0.26717 2.91194 -0.20513 2.92869 2.94732 -0.20204 0.38832 -2.93800 -2.76544 0.19142 0.00287 -3.09530 3.10879 0.01061 3.10874 -0.08816 0.00466 3.09094 -3.06737 0.04738 0.08139 -3.08704 -3.11581 0.03469 -0.01508 3.13542 2.91737 -0.15773 -0.05113 -3.12622 -0.01584 3.11690 -3.10380 0.02894 0.06671 3.13383 -3.04647 0.02065 0.00415 -3.13137 3.13636 0.00084 -0.08382 3.13139 2.98957 -0.07840 0.01144 -3.13619 -3.12130 0.01425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.001661 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.838520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 6 6 9 10 34 11 21 22 14 15 16 8 9 26 27 11 28 29 30 31 12 13 32 33 14 16 15 17 18 19 20 24 35 23 36 25 37 23 38 39 40 41 42 43 44 45 25 46 47 1.3001 1.2933 1.48 1.3762 1.0218 1.4837 1.4784 1.478 1.366 1.3753 1.4808 1.5452 1.543 1.1055 1.1113 1.5423 1.1082 1.1069 1.1117 1.0995 1.4456 1.4545 1.1083 1.1228 1.4646 1.4437 1.4526 1.4338 1.442 1.4373 1.3976 1.3966 1.0976 1.3917 1.094 1.3929 1.0941 1.4268 1.0933 1.1204 1.1025 1.1047 1.1049 1.105 1.1207 1.0942 1.432 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 9 10 11 11 21 14 1 1 2 8 8 8 9 9 26 7 7 7 11 11 28 3 3 3 7 7 30 3 3 12 4 4 4 8 8 32 10 10 14 10 10 15 5 5 12 5 5 13 6 6 12 13 13 24 14 14 23 15 15 25 16 16 23 4 4 4 39 39 40 4 4 4 42 42 43 18 18 20 17 17 25 19 19 24 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 10 34 34 21 22 22 15 2 16 16 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 12 13 13 8 32 33 32 33 33 14 16 16 15 17 17 12 18 18 13 19 19 12 20 20 24 35 35 23 36 36 25 37 37 23 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 25 46 46 24 47 47 128.9695 112.9978 115.4668 113.1108 111.7622 111.3092 116.9718 123.6016 118.428 117.952 111.5206 110.3284 109.5312 109.0559 109.1967 107.0985 111.6675 110.7706 108.4639 108.1247 110.3247 107.4063 112.7735 108.1274 109.9584 109.0942 110.6495 105.9738 124.6687 118.5689 116.7181 113.2424 107.2818 111.6818 108.4979 109.1044 106.7673 116.9498 127.328 115.7189 118.3943 123.1969 118.375 124.3024 116.4729 119.2234 123.4151 117.53 119.0106 121.5638 114.6797 122.9872 121.3058 120.8797 117.7418 121.6671 116.2377 122.0765 121.0946 116.8229 122.0804 119.6743 118.8587 121.3542 112.9458 110.5452 109.3668 107.9523 108.1246 107.7437 109.74 109.6341 113.5024 107.9903 107.9963 107.8135 119.5706 120.7126 119.5803 120.2102 119.938 119.8499 119.9944 120.2828 119.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 10 34 34 34 9 9 34 34 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 15 15 14 14 1 1 2 2 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 3 3 13 13 3 3 12 12 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 12 12 5 5 13 13 6 6 12 12 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 14 14 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 7 30 31 7 30 31 12 13 12 13 8 32 33 8 32 33 39 40 41 39 40 41 42 43 44 42 43 44 12 18 13 19 12 20 12 20 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 15 17 15 17 5 18 5 18 6 20 6 20 5 19 5 19 24 35 24 35 23 36 23 36 25 37 25 37 23 38 23 38 25 46 25 46 20 45 20 45 24 47 24 47 18 45 18 45 19 47 19 -140.0033 99.2831 -15.9916 59.2404 -61.4732 -176.748 24.9694 -152.5246 -174.6665 7.8394 -68.8564 171.4583 54.7902 164.5744 44.8891 -71.779 -61.6339 59.4381 177.9094 65.1753 -173.7528 -55.2815 -57.0654 -175.5168 63.8643 175.3912 56.9398 -63.6792 -3.3694 177.0623 9.2967 -173.1549 -151.7343 38.0288 29.7659 -140.4709 176.2818 55.7053 -61.9364 -62.3621 177.0614 59.4197 55.2902 -65.2863 177.072 177.9276 -61.9129 54.2976 55.8348 175.9944 -67.7951 -60.8859 59.2736 175.4842 -175.9159 -56.9291 59.0352 -53.8053 65.1815 -178.8542 63.3823 -177.6309 -61.6666 -157.1132 22.1885 20.4229 -160.2754 162.378 -15.472 -15.3148 166.8353 -11.7511 167.8062 168.8652 -11.5775 22.2409 -168.3444 -158.45 10.9647 0.1695 -177.3445 178.1247 0.6107 178.1161 -5.0546 0.2658 177.0951 -175.7411 2.7192 4.6675 -176.8722 -178.526 1.9857 -0.8659 179.6458 167.1554 -9.0361 -2.9255 -179.117 -0.9082 178.5835 -177.8337 1.6581 3.8191 179.5539 -174.551 1.1838 0.2375 -179.4135 179.6985 0.0476 -4.8035 179.4129 171.2904 -4.4932 0.6571 -179.69 -178.8351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195283 0.000000 2.989351 2.991572 0.000000 5.985791 7.007798 6.203895 0.000000 5.571405 5.571358 4.190964 10.073121 0.000000 1.251754 1.251608 2.656266 6.857654 4.914071 0.000000 3.268560 3.823502 2.428962 3.809683 6.511389 3.668068 0.000000 3.953014 5.011501 3.796895 2.451723 7.627062 4.712084 1.532412 0.000000 2.756062 3.589836 1.424285 4.997430 5.099239 3.043724 1.526300 2.546268 0.000000 3.510073 3.510632 1.421478 7.478342 2.770053 2.956868 3.787563 5.032625 2.495232 0.000000 5.023295 5.760281 4.952680 1.458228 8.985558 5.727667 2.523882 1.528392 3.894591 6.298151 0.000000 3.247928 3.248019 2.462823 8.247776 2.405992 2.510199 4.657847 5.827568 3.375316 1.398439 7.109826 0.000000 4.851088 4.851662 2.413798 8.166344 2.405966 4.355122 4.594210 5.762224 3.320892 1.398602 7.029323 2.429284 0.000000 4.495460 4.495307 3.722545 9.539653 1.347072 3.778159 5.985183 7.107295 4.618211 2.400403 8.441992 1.405194 2.765035 0.000000 5.717048 5.717281 3.691388 9.471987 1.347086 5.142392 5.937587 7.055802 4.580020 2.400331 8.376830 2.764923 1.405026 2.334339 0.000000 2.306097 2.305950 2.885914 7.973796 3.681452 1.426464 4.594211 5.683026 3.562913 2.450087 6.861974 1.405836 3.725621 2.439783 4.170180 0.000000 5.612964 5.613770 2.800804 7.802654 3.681457 5.251737 4.462787 5.546734 3.457934 2.450056 6.692314 3.725452 1.405763 4.170225 2.439750 4.899942 0.000000 4.920511 4.920124 4.860678 10.433293 2.373204 4.195521 6.993355 8.055134 5.676411 3.665325 9.375253 2.398593 4.157275 1.392280 3.608002 2.772254 5.562502 0.000000 7.041150 7.041431 4.812201 10.307288 2.373237 6.507439 6.910462 7.962665 5.613242 3.665300 9.255750 4.157215 2.398403 3.608032 1.392333 5.562511 2.772226 4.746211 0.000000 3.102309 3.101828 4.277392 9.048418 4.168436 2.374244 5.873072 6.856317 4.880734 3.716140 8.007646 2.427347 4.856390 2.821572 4.996176 1.391657 6.133707 2.412408 6.354980 0.000000 5.818994 7.037962 6.726777 1.463883 10.468702 6.829766 4.437254 3.097041 5.497379 7.941204 2.402485 8.493470 8.794617 9.785047 10.037331 8.007980 8.638573 10.516463 10.989365 8.914459 0.000000 7.292469 8.080561 7.306953 1.463890 11.284218 8.078992 4.891681 3.715514 6.204618 8.636249 2.402606 9.486096 9.254947 10.796318 10.601662 9.236860 8.750839 11.734849 11.368384 10.341774 2.402562 0.000000 4.367319 4.366697 5.093218 10.224349 3.658933 3.663255 6.957155 7.957231 5.795334 4.184918 9.195059 2.786726 5.026797 2.435500 4.769736 2.402057 6.408872 1.397077 6.012325 1.388952 10.135666 11.540353 0.000000 6.967623 6.968380 4.192496 8.824018 4.168394 6.603536 5.720564 6.688495 4.767287 3.716118 7.791423 4.856234 2.427188 4.996179 2.821517 6.133708 1.391694 6.354929 2.412295 7.282864 9.750513 9.693344 7.375734 0.000000 7.588277 7.588818 5.023006 10.028486 3.659018 7.140338 6.830363 7.814708 5.701232 4.185025 9.009470 5.026809 2.786669 4.769854 2.435620 6.408996 2.402190 6.012388 1.397078 7.375872 10.870637 10.969422 7.205032 1.388964 0.000000 2.863208 3.078895 2.675444 4.098329 6.775286 3.176584 1.097100 2.158290 2.158494 4.038280 2.750240 4.682430 5.057127 6.075994 6.357864 4.336720 5.115182 6.948866 7.444045 5.524128 4.492456 5.122529 6.728072 6.438406 7.489212 0.000000 4.220043 4.364705 2.668246 4.084613 6.747436 4.401938 1.097827 2.160632 2.155650 4.033506 2.733631 5.105625 4.602778 6.381387 6.002420 5.231618 4.185695 7.499410 6.833766 6.570776 4.983141 4.910838 7.590766 5.341914 6.567973 1.756999 0.000000 4.645722 5.810020 4.083148 2.693201 7.624943 5.389733 2.160559 1.097380 2.767390 5.183164 2.162430 6.099973 5.678348 7.272174 6.936231 6.169804 5.295947 8.303643 7.697223 7.378004 3.549851 3.878358 8.359960 6.288471 7.426901 3.063610 2.516189 0.000000 3.449695 4.897162 4.076235 2.720923 7.645942 4.430813 2.145839 1.095619 2.764231 5.178952 2.177008 5.742416 6.047599 7.000142 7.242801 5.421128 6.053374 7.804371 8.242398 6.453785 2.828869 4.145310 7.577951 7.241277 8.252013 2.487206 3.054436 1.764029 0.000000 3.736977 4.644673 2.047755 5.106540 5.127476 4.048125 2.116492 2.764316 1.099081 2.795907 4.153091 3.863879 3.165640 4.910785 4.404374 4.342493 2.992540 6.077644 5.229497 5.645764 5.775033 6.272036 6.396366 4.142263 5.133749 3.034614 2.427757 2.533438 3.122490 0.000000 2.156558 3.627791 2.130778 5.122290 5.122981 2.777718 2.196530 2.762169 1.089969 2.814329 4.210450 3.297251 3.769785 4.488124 4.832327 3.262110 4.168372 5.369670 5.946207 4.424331 5.359534 6.463182 5.354533 5.439183 6.210873 2.618556 3.082899 3.013301 2.537504 1.710258 0.000000 5.670301 6.129464 5.031972 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285630 0.000000 4.073130 2.906123 0.000000 5.466744 6.304561 6.361639 0.000000 6.109232 5.166496 4.247110 10.212225 0.000000 1.300139 1.293304 3.137803 6.154134 4.990595 0.000000 3.538804 3.211616 2.517802 3.886762 6.586821 3.360191 0.000000 3.733900 4.246726 3.878956 2.527065 7.705981 4.063962 1.545191 0.000000 3.479551 3.142623 1.479989 5.076025 5.250691 2.996548 1.543042 2.553014 0.000000 4.283388 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2.387756 4.257265 6.681928 7.452511 5.410944 3.793190 8.832603 2.507291 4.243265 1.441969 3.641258 2.807331 5.671611 0.000000 7.829014 6.361460 4.904011 11.257471 2.405113 6.594878 7.418057 8.752266 6.223914 3.808304 9.972342 4.250323 2.490152 3.641310 1.437317 5.656178 2.831054 4.787520 0.000000 2.798693 3.505437 4.482405 7.909510 4.212401 2.423727 5.339613 5.828521 4.437168 3.850969 7.071762 2.497004 4.956974 2.853990 5.045552 1.397647 6.287891 2.435602 6.424225 0.000000 5.050229 6.359185 6.867990 1.478444 10.365648 5.995748 4.518774 3.099999 5.533245 7.893555 2.471637 7.935035 9.248847 9.258278 10.362361 7.044717 9.695178 9.600035 11.683600 7.517977 0.000000 6.724961 7.374258 7.491355 1.478005 11.488353 7.384774 4.984055 3.822834 6.312216 8.734906 2.451890 9.144747 9.909812 10.557051 11.203696 8.518640 10.009651 11.164442 12.385341 9.275910 2.440996 0.000000 4.223103 4.685549 5.235004 9.195355 3.677426 3.743079 6.492653 7.041422 5.383808 4.322834 8.366151 2.890868 5.123752 2.474460 4.806988 2.442049 6.544427 1.391651 6.057850 1.426784 8.821829 10.590730 0.000000 7.963865 6.168921 4.302265 10.375002 4.224442 6.744979 6.565701 8.019029 5.706375 3.813812 9.008425 4.928008 2.467215 5.036693 2.851053 6.267066 1.396581 6.431514 2.446394 7.399718 11.071244 11.300803 7.471699 0.000000 8.499073 6.818394 5.135723 11.418455 3.689877 7.249123 7.567171 8.978722 6.528270 4.315461 10.081943 5.110082 2.862223 4.799019 2.464502 6.518983 2.452266 6.057731 1.392853 7.459772 12.002733 12.434193 7.261971 1.431988 0.000000 3.039724 2.402211 2.736320 4.224867 6.574171 2.814221 1.105541 2.190147 2.171893 3.787294 2.827402 4.267878 4.974415 5.731863 6.238485 3.915347 5.279936 6.584901 7.451633 5.084749 4.684028 5.227645 6.327432 6.647938 7.628605 0.000000 4.603209 3.927601 2.779736 4.133489 7.023272 4.307131 1.111260 2.184179 2.177962 4.137196 2.760943 5.029217 5.068770 6.413419 6.455151 5.066840 5.021788 7.437458 7.507137 6.308273 5.059063 4.994982 7.393664 6.307598 7.452132 1.783127 0.000000 4.537778 5.107874 4.179291 2.717646 7.923737 4.825106 2.197812 1.108243 2.780172 5.357166 2.161125 5.785475 6.547072 7.073939 7.713848 5.451144 6.865757 7.739126 8.916721 6.306480 3.421786 4.000447 7.398052 8.178034 9.122927 3.112399 2.568651 0.000000 2.956294 4.033272 4.152931 2.824803 7.557914 3.564448 2.167083 1.106911 2.793799 5.103911 2.188611 5.163875 6.481365 6.496757 7.550539 4.432176 7.050388 6.969344 8.883303 5.126925 2.828988 4.243077 6.383058 8.436837 9.270671 2.503432 3.088059 1.785328 0.000000 4.396400 4.247108 2.109512 5.190600 5.579635 4.015270 2.176955 2.804701 1.111696 3.141543 4.206958 3.814001 4.174536 4.955695 5.275803 4.059139 4.587185 5.857285 6.425057 5.125796 5.763031 6.421992 5.918153 5.859583 6.674503 3.086740 2.498162 2.574345 3.182549 0.000000 2.716455 2.978227 2.123697 5.215713 5.048773 2.388660 2.187787 2.763464 1.099481 2.736714 4.227239 2.783776 4.133947 4.071999 5.071392 2.506371 4.949216 4.742124 6.425680 3.511178 5.377480 6.569772 4.513509 6.303641 6.944331 2.567070 3.095978 3.045168 2.551516 1.765635 0.000000 5.475688 5.512447 5.161553 2.099188 9.328317 5.733440 2.755596 2.166062 4.170988 6.476272 1.108314 7.121808 7.529050 8.549403 8.884793 6.778189 7.509248 9.372615 9.987179 7.795695 3.397444 2.553351 9.044403 8.774204 9.945390 3.138693 2.496265 2.509306 3.090882 4.330914 4.720154 0.000000 4.294064 4.596689 5.208393 2.166321 9.087796 4.774884 2.787851 2.184753 4.237688 6.337712 1.122837 6.690685 7.544662 8.142116 8.815413 6.044791 7.752448 8.805153 10.031366 6.923261 2.728748 2.839443 8.284249 9.090628 10.156355 2.600225 3.084044 3.090753 2.534086 4.768016 4.468717 1.790848 0.000000 4.953233 3.578376 1.021773 6.574433 4.755540 4.035791 2.770030 4.210573 2.101432 2.036475 5.232129 3.377463 2.540406 4.501960 3.963478 4.124992 2.473338 5.790981 4.916491 5.485352 7.272111 7.570662 6.193887 3.813121 4.865497 3.059356 2.607929 4.439293 4.708711 2.450041 2.996046 5.102794 5.408293 0.000000 6.480182 4.686621 2.658117 8.326311 4.684116 5.375439 4.573705 6.059025 3.984929 2.808595 6.933694 4.208956 2.208162 4.932157 3.485404 5.284140 1.097618 6.362914 3.927359 6.609747 9.090286 9.195544 7.073922 2.140633 3.432841 4.669091 4.218519 6.289890 6.583469 4.244907 4.776451 6.661117 7.011954 1.906316 0.000000 6.117761 5.987441 5.849880 10.838008 2.546580 5.343807 7.712339 8.493405 6.389867 4.629882 9.895409 3.474903 4.818411 2.161272 3.918206 3.899786 6.203339 1.094046 4.811899 3.443070 10.649830 12.225940 2.179613 6.769238 6.170644 7.644641 8.427310 8.727156 8.021683 6.752561 5.758832 10.415519 9.890090 6.631501 7.010970 0.000000 8.473027 7.130200 5.843038 12.161669 2.578453 7.262171 8.356017 9.641529 7.100736 4.658379 10.908031 4.842293 3.463127 3.933502 2.163825 6.191233 3.924628 4.822767 1.094102 6.763192 12.514682 13.332688 6.175673 3.454275 2.180788 8.377520 8.511597 9.793439 9.695950 7.287949 7.190215 10.975082 10.961652 5.941798 5.021154 4.599603 0.000000 2.456233 3.748487 5.168152 7.652049 5.297972 2.579265 5.563010 5.827594 4.899866 4.731851 6.945303 3.471888 5.926531 3.942927 6.105039 2.150319 7.203241 3.430228 7.488591 1.093336 7.075942 8.997670 2.203286 8.366388 8.493340 5.228666 6.606933 6.378827 4.981603 5.628349 3.907475 7.780372 6.720309 6.174344 7.426068 4.358406 7.837300 0.000000 4.866097 6.143896 7.105316 2.175473 10.532115 5.867778 4.780871 3.574944 5.888770 8.069591 2.797642 8.046972 9.433217 9.389629 10.542128 7.059241 9.892960 9.705012 11.875137 7.502884 1.120407 2.789559 8.867331 11.275547 12.205288 4.683587 5.358636 4.163182 3.220266 6.303520 5.699107 3.746286 2.582493 7.532217 9.283803 10.774224 12.702704 6.970679 0.000000 4.337892 5.878752 6.331644 2.132023 9.575189 5.328024 4.192339 2.767717 4.948338 7.254906 2.736181 7.172013 8.649671 8.430929 9.673903 6.241598 9.224623 8.686942 11.027783 6.619110 1.102546 3.400023 7.876915 10.608833 11.445784 4.418252 4.911181 3.038535 2.179568 5.165910 4.624944 3.762717 3.064118 6.852827 8.722768 9.716463 11.806630 6.178714 1.797894 0.000000 6.012431 7.437718 7.871849 2.118837 11.313364 7.012563 5.539555 4.061645 6.493247 8.896526 3.417875 8.909128 10.253775 10.193473 11.345988 8.000593 10.706028 10.469757 12.669887 8.382210 1.104733 2.649711 9.646336 12.075489 13.000786 5.771102 6.031793 4.181877 3.797695 6.616035 6.310753 4.207438 3.752907 8.269161 10.102373 11.497927 13.486644 7.891507 1.801620 1.782821 0.000000 7.261747 7.637273 7.432246 2.123317 11.563122 7.763108 4.998852 4.022597 6.340963 8.744343 2.681063 9.319099 9.811804 10.735149 11.157919 8.852322 9.762470 11.460774 12.258935 9.728984 3.396918 1.104912 11.009300 10.993192 12.191936 5.344804 4.768127 4.070333 4.684731 6.353840 6.769755 2.302907 3.207034 7.365703 8.883732 12.508235 13.244232 9.561551 3.808680 4.232574 3.646890 0.000000 7.452184 8.308528 8.405428 2.122045 12.325125 8.211295 5.914672 4.622860 7.150049 9.631717 3.405612 9.977928 10.836406 11.359537 12.098433 9.299363 10.979629 11.890195 13.300457 9.959748 2.666833 1.105000 11.254941 12.275066 13.385106 6.212735 5.974543 4.649561 4.920861 7.177001 7.329372 3.573438 3.840548 8.521589 10.189198 12.939828 14.227451 9.622340 3.121878 3.653258 2.394945 1.787746 0.000000 6.742671 7.302055 7.787956 2.182095 11.759793 7.419456 5.285710 4.291070 6.712969 8.991497 2.798729 9.367867 10.165822 10.806079 11.469054 8.675103 10.256188 11.408299 12.654236 9.428446 2.785755 1.120689 10.795754 11.548778 12.695223 5.299413 5.317673 4.709656 4.631105 6.986086 6.952050 2.945684 2.731854 7.872882 9.423417 12.489691 13.607228 9.090336 2.669313 3.815858 3.085167 1.800531 1.798512 0.000000 4.873151 5.605927 6.300198 9.856199 4.551704 4.600225 7.418536 7.833242 6.351333 5.414244 9.134192 3.984662 6.187711 3.468553 5.771169 3.429403 7.614383 2.165514 6.947048 2.185037 9.348937 11.264496 1.094216 8.499274 8.205728 7.247306 8.363510 8.172533 7.081693 6.848677 5.416082 9.879910 9.042695 7.269837 8.164478 2.531607 6.945991 2.536969 9.374815 8.368424 10.104979 11.752886 11.865421 11.463756 0.000000 8.735250 6.857935 4.966552 10.719568 5.319211 7.542111 7.015015 8.475789 6.322484 4.700160 9.340525 5.908202 3.457105 6.110847 3.945983 7.198576 2.162448 7.515621 3.434418 8.386957 11.528294 11.535087 8.527728 1.095092 2.193366 7.113112 6.594787 8.615366 9.004288 6.426907 7.038729 8.983616 9.431132 4.298795 2.454289 7.864127 4.360018 9.321720 11.735995 11.150097 12.526317 11.134253 12.525067 11.770656 9.566441 0.000000 9.584456 7.870388 6.205445 12.446363 4.566933 8.327731 8.609169 10.026541 7.592993 5.410739 11.104496 6.176011 3.957470 5.765817 3.458368 7.584379 3.439163 6.949092 2.162959 8.482400 13.066107 13.430868 8.204587 2.192163 1.095315 8.675504 8.437861 10.146344 10.346765 7.696360 8.029309 10.921458 11.183618 5.877473 4.324362 6.944746 2.526343 9.524322 13.273289 12.521948 14.061513 13.147579 14.386771 13.692332 9.106137 2.520131 0.000000 0.3752025 0.1108769 0.0901686 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= 282 282 282 282 282 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 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= 15456 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.42D-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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.54586542380 -1104.65115545458 -0.105290030781 -1103.46128349727 1.189871957310 -1104.47466985430 -1.013386357033 -1103.32477302245 1.149896831847 -1105.02546389614 -1.700690873688 -1105.01754472281 0.007919173333 -1103.20269071937 1.814854003443 -1103.20278434682 -0.000093627452 -1098.49369734490 4.709087001921 -1100.01437213123 -1.520674786330 -1071.07938271585 28.934989415379 -1104.25953810177 -33.180155385918 -1104.68503061740 -0.425492515635 -1104.85851772002 -0.173487102616 -1104.99528496999 -0.136767249971 -1105.06993397940 -0.074649009417 -1105.07600355124 -0.006069571836 -1105.08219227162 -0.006188720381 -1105.08277690907 -0.000584637445 -1105.08295339764 -0.000176488572 -1105.08301806890 -0.000064671261 -1105.08306781572 -0.000049746826 -1105.08307703086 -0.000009215138 -1105.08307812765 -0.000001096783 -1105.08307817195 -0.000000044305 -1105.08307818687 -0.000000014917 -1105.08307819300 -0.000000006133 -1105.08307819414 -0.000000001140 -1105.08307819417 -0.000000000028 -1105.08307819419 -0.000000000022 -1105.08307819 31 1.101744229776e+03 -6.853515876315e+03 2.507196924831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36785038e-04 7.05222082e-01 -1.38344549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 -0.031977578 -0.009390312 0.044393962 -0.002548860 -0.013231755 -0.052190048 0.026605966 -0.023140360 -0.018555041 -0.007828365 0.004084154 0.002705318 0.031235152 -0.000868129 0.009795298 -0.001326108 0.019611066 -0.007969258 -0.002022078 -0.010680078 0.002047848 0.009382262 -0.002877319 -0.006089653 -0.019336915 0.026592369 0.012990364 -0.030002264 0.008348283 -0.005770948 0.013603041 0.012101257 0.008237518 -0.035855999 0.007273511 -0.006633892 -0.018391473 -0.003619375 -0.010135699 0.010265049 0.010760463 0.003452592 0.011309997 -0.010705973 0.002891347 0.027536311 -0.030493281 0.009923549 -0.008685928 0.026231352 -0.004091806 0.023913982 -0.035937613 0.009010145 0.024042317 0.036272928 0.005769364 -0.023328337 -0.003891567 -0.006993910 -0.001688572 0.001773528 0.013336345 -0.003516555 0.007530455 0.006205840 0.028240516 0.010209719 0.008302303 -0.027818595 -0.001560557 -0.008879712 0.030351271 -0.006526881 0.009726349 0.000741340 -0.006392440 -0.003263467 0.000711175 0.007696885 -0.005130054 -0.003300830 0.005015897 0.003481084 -0.001115074 -0.005472864 0.004686066 -0.001959068 0.013379829 0.010064718 0.001667784 -0.013942417 -0.001361396 -0.003047991 0.005710821 -0.002930099 0.000419181 -0.011944860 -0.008095752 -0.004913029 0.003678456 -0.003385381 -0.005560350 -0.004846970 -0.000275879 0.003492038 0.004541575 0.000940956 0.003870544 -0.004266977 0.001131036 -0.005550419 -0.002713154 -0.001681195 -0.003569291 -0.010731063 -0.010034927 0.006281115 -0.001438547 0.001099576 -0.005298055 0.001602456 0.002893926 0.003163079 0.004686982 -0.002596076 -0.004667833 -0.001276106 0.004261193 -0.006767847 -0.006632747 -0.012131626 0.002764078 -0.004423723 0.001079134 -0.003665615 0.005159311 -0.001242790 0.004146829 0.004743772 0.001012777 0.052190048 0.013726234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.13146044336 -1105.13147480118 -0.000014357818 -1105.13147563302 -0.000000831834 -1105.13125336709 0.000222265928 -1105.13124987529 0.000003491793 -1105.13124745517 0.000002420125 -1105.13125604803 -0.000008592859 -1105.13125930460 -0.000003256573 -1105.13125932235 -0.000000017751 -1105.13125932295 -0.000000000597 -1105.13125932311 -0.000000000157 -1105.13125932303 0.000000000071 -1105.13125932 12 1.099746583320e+03 -6.798149819912e+03 2.480753600917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798524 -18.794968 -14.204682 -14.046101 -13.991333 -13.983254 -9.986633 -9.976945 -9.956677 -9.949488 -9.948981 -9.944166 -9.936270 -9.934260 -9.929886 -9.926221 -9.926195 -9.920865 -9.919077 -9.913551 -9.912287 -9.905138 -9.901998 -9.900860 -9.890872 -1.102861 -0.946923 -0.892266 -0.866580 -0.828471 -0.807122 -0.779726 -0.744386 -0.733792 -0.712263 -0.695006 -0.681981 -0.659296 -0.638351 -0.629042 -0.609553 -0.597196 -0.583808 -0.550727 -0.543189 -0.536399 -0.517731 -0.510090 -0.503271 -0.494616 -0.467221 -0.460861 -0.453817 -0.443701 -0.436475 -0.429443 -0.426543 -0.421450 -0.417083 -0.412906 -0.405697 -0.393098 -0.391583 -0.388835 -0.381388 -0.371145 -0.358830 -0.355519 -0.347661 -0.341122 -0.338778 -0.332794 -0.325403 -0.320723 -0.317848 -0.316870 -0.312837 -0.301641 -0.298426 -0.291860 -0.284762 -0.264473 -0.254891 -0.253078 -0.239233 -0.232938 -0.230608 -0.211010 -0.183356 -0.154652 -0.136132 -0.099424 -0.063017 -0.047737 -0.015450 -0.003837 0.034830 0.052030 0.073952 0.077817 0.084900 0.090311 0.097333 0.104518 0.110683 0.111831 0.114165 0.120554 0.126755 0.127914 0.130149 0.133371 0.139218 0.142988 0.147299 0.154831 0.157350 0.158211 0.162330 0.168838 0.170052 0.181377 0.185647 0.189252 0.193404 0.197828 0.201279 0.203980 0.207954 0.210708 0.218946 0.220371 0.222189 0.226735 0.232420 0.239582 0.241592 0.251797 0.254252 0.256100 0.258801 0.262331 0.270297 0.273427 0.286871 0.292274 0.296294 0.299963 0.306803 0.311012 0.315233 0.319192 0.324124 0.328511 0.334501 0.338014 0.339191 0.348965 0.354371 0.356265 0.357994 0.359632 0.365590 0.367319 0.369532 0.377211 0.378648 0.382793 0.384849 0.390752 0.395661 0.398748 0.405915 0.414537 0.417177 0.427402 0.430577 0.439486 0.441286 0.453176 0.464420 0.468553 0.472761 0.486269 0.494982 0.500193 0.503607 0.506793 0.521910 0.529891 0.541085 0.548653 0.564856 0.576301 0.584754 0.594022 0.605412 0.608576 0.615212 0.627503 0.640197 0.644581 0.655514 0.659450 0.667952 0.676557 0.685570 0.708346 0.719225 0.737194 0.741539 0.777246 0.784553 0.791632 0.808220 0.812870 0.829463 0.841784 0.848873 0.867819 0.890108 0.897411 0.900684 0.913904 0.924862 0.936673 0.939846 0.946722 0.952273 0.964296 0.976169 0.984627 0.993183 1.003159 1.011396 1.026106 1.030253 1.038262 1.064119 1.068093 1.084054 1.092627 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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 O 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 1.13275 0.85884 0.98759 0.93904 1.02104 1.00938 1.25560 0.28910 0.31092 0.42147 1.13277 0.85881 0.99026 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-0.000000101 -0.000001044 -0.000000759 -0.000001156 -0.000010860 -0.000003613 0.000003876 -0.000003541 -0.000000450 -0.000000662 -0.000007600 0.000002838 -0.000002468 -0.000003627 0.000001414 -0.000003068 -0.000005743 0.000000796 -0.000004045 -0.000004314 -0.000001565 0.000001867 0.000000354 0.000000135 -0.000004528 0.000002941 -0.000001448 -0.000001433 0.000003960 -0.000000770 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000145848 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32621.inp" -scrdir="/scratch/" chk=000145848-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145848 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 16 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 15.9949146 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 0 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| 0.000112 0.000034 0.079159 0.025056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.710531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2112.5183790192 294 688 294 90 90 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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285630 0.000000 4.073130 2.906123 0.000000 5.466744 6.304561 6.361638 0.000000 6.109231 5.166496 4.247110 10.212224 0.000000 1.300139 1.293304 3.137803 6.154134 4.990594 0.000000 3.538804 3.211616 2.517802 3.886761 6.586821 3.360191 0.000000 3.733900 4.246726 3.878956 2.527064 7.705981 4.063962 1.545191 0.000000 3.479552 3.142623 1.479989 5.076025 5.250691 2.996548 1.543042 2.553015 0.000000 4.283387 3.019807 1.376205 7.548027 2.904571 3.132137 3.763174 5.041305 2.578018 0.000000 4.635382 5.049932 5.071780 1.483659 9.056106 5.088475 2.554653 1.542333 3.925253 6.291715 0.000000 3.667655 2.908539 2.499446 7.857641 2.503211 2.552495 4.374383 5.405913 3.170140 1.445650 6.721621 0.000000 5.682816 4.168966 2.433913 8.794315 2.490289 4.471077 4.936859 6.303919 3.818261 1.454488 7.489856 2.469043 0.000000 4.852034 4.224172 3.751467 9.237669 1.366009 3.818085 5.799339 6.785916 4.496177 2.480758 8.148037 1.464611 2.801687 0.000000 6.418901 5.086403 3.727777 10.022229 1.375273 5.206405 6.223470 7.504203 4.979584 2.496966 8.769236 2.816119 1.452562 2.336980 0.000000 2.390838 2.379223 3.134817 7.198516 3.745738 1.480784 4.178539 4.929349 3.253724 2.589493 6.181490 1.443740 3.829454 2.462659 4.231789 0.000000 6.626916 4.884704 2.915733 9.041373 3.763483 5.439887 5.200540 6.658254 4.340694 2.540660 7.676262 3.804369 1.433800 4.230698 2.478965 5.065119 0.000000 5.039495 4.946097 4.943277 9.786078 2.387756 4.257265 6.681929 7.452511 5.410945 3.793190 8.832604 2.507292 4.243265 1.441969 3.641259 2.807332 5.671612 0.000000 7.829014 6.361460 4.904011 11.257470 2.405113 6.594878 7.418057 8.752266 6.223914 3.808304 9.972342 4.250323 2.490151 3.641310 1.437317 5.656178 2.831054 4.787520 0.000000 2.798692 3.505437 4.482405 7.909509 4.212400 2.423727 5.339613 5.828521 4.437168 3.850969 7.071762 2.497003 4.956973 2.853990 5.045552 1.397646 6.287890 2.435603 6.424225 0.000000 5.050229 6.359185 6.867989 1.478444 10.365648 5.995748 4.518773 3.099998 5.533245 7.893555 2.471637 7.935034 9.248847 9.258278 10.362361 7.044717 9.695178 9.600035 11.683600 7.517976 0.000000 6.724961 7.374258 7.491355 1.478006 11.488352 7.384774 4.984055 3.822833 6.312216 8.734906 2.451890 9.144747 9.909811 10.557051 11.203696 8.518639 10.009650 11.164442 12.385341 9.275910 2.440996 0.000000 4.223103 4.685549 5.235005 9.195355 3.677427 3.743079 6.492654 7.041423 5.383809 4.322834 8.366152 2.890868 5.123752 2.474461 4.806989 2.442049 6.544427 1.391651 6.057851 1.426785 8.821828 10.590730 0.000000 7.963865 6.168920 4.302265 10.375001 4.224442 6.744979 6.565701 8.019029 5.706375 3.813811 9.008425 4.928008 2.467216 5.036692 2.851053 6.267066 1.396581 6.431514 2.446394 7.399717 11.071243 11.300803 7.471700 0.000000 8.499073 6.818395 5.135724 11.418455 3.689877 7.249123 7.567172 8.978723 6.528271 4.315462 10.081944 5.110083 2.862223 4.799020 2.464502 6.518984 2.452267 6.057732 1.392853 7.459772 12.002733 12.434193 7.261972 1.431988 0.000000 3.039724 2.402211 2.736319 4.224866 6.574171 2.814221 1.105541 2.190147 2.171892 3.787294 2.827402 4.267877 4.974414 5.731863 6.238485 3.915347 5.279936 6.584902 7.451633 5.084748 4.684028 5.227645 6.327432 6.647937 7.628606 0.000000 4.603209 3.927601 2.779736 4.133488 7.023271 4.307131 1.111260 2.184179 2.177962 4.137196 2.760943 5.029217 5.068770 6.413419 6.455151 5.066840 5.021788 7.437458 7.507136 6.308273 5.059063 4.994982 7.393665 6.307598 7.452132 1.783127 0.000000 4.537778 5.107874 4.179291 2.717645 7.923737 4.825107 2.197812 1.108243 2.780172 5.357166 2.161125 5.785475 6.547072 7.073940 7.713849 5.451144 6.865757 7.739126 8.916721 6.306480 3.421786 4.000447 7.398053 8.178034 9.122928 3.112398 2.568652 0.000000 2.956294 4.033272 4.152931 2.824803 7.557913 3.564448 2.167083 1.106912 2.793799 5.103910 2.188611 5.163874 6.481364 6.496757 7.550539 4.432175 7.050388 6.969344 8.883302 5.126924 2.828988 4.243077 6.383058 8.436836 9.270671 2.503431 3.088059 1.785329 0.000000 4.396400 4.247108 2.109512 5.190599 5.579635 4.015270 2.176955 2.804700 1.111696 3.141543 4.206958 3.814001 4.174536 4.955695 5.275803 4.059140 4.587186 5.857286 6.425058 5.125795 5.763030 6.421992 5.918154 5.859583 6.674504 3.086739 2.498162 2.574345 3.182548 0.000000 2.716455 2.978226 2.123697 5.215713 5.048773 2.388660 2.187786 2.763464 1.099481 2.736713 4.227239 2.783776 4.133946 4.072000 5.071392 2.506371 4.949216 4.742124 6.425680 3.511178 5.377479 6.569771 4.513510 6.303641 6.944332 2.567070 3.095978 3.045169 2.551515 1.765635 0.000000 5.475688 5.512446 5.161553 2.099188 9.328316 5.733440 2.755596 2.166062 4.170988 6.476272 1.108314 7.121808 7.529050 8.549403 8.884793 6.778188 7.509248 9.372615 9.987178 7.795695 3.397444 2.553351 9.044403 8.774203 9.945390 3.138693 2.496265 2.509306 3.090882 4.330913 4.720154 0.000000 4.294064 4.596689 5.208393 2.166322 9.087796 4.774884 2.787851 2.184754 4.237689 6.337713 1.122837 6.690685 7.544663 8.142116 8.815414 6.044791 7.752448 8.805154 10.031366 6.923261 2.728748 2.839443 8.284249 9.090628 10.156356 2.600226 3.084045 3.090754 2.534086 4.768016 4.468718 1.790848 0.000000 4.953233 3.578375 1.021773 6.574433 4.755539 4.035790 2.770030 4.210573 2.101432 2.036474 5.232129 3.377462 2.540406 4.501960 3.963478 4.124991 2.473338 5.790981 4.916491 5.485351 7.272111 7.570662 6.193887 3.813121 4.865497 3.059356 2.607929 4.439293 4.708711 2.450041 2.996045 5.102794 5.408293 0.000000 6.480182 4.686621 2.658117 8.326310 4.684117 5.375439 4.573705 6.059025 3.984929 2.808596 6.933694 4.208956 2.208163 4.932157 3.485405 5.284141 1.097619 6.362915 3.927359 6.609747 9.090285 9.195543 7.073923 2.140633 3.432842 4.669090 4.218518 6.289890 6.583469 4.244907 4.776451 6.661116 7.011954 1.906317 0.000000 6.117761 5.987441 5.849880 10.838007 2.546580 5.343807 7.712339 8.493405 6.389867 4.629881 9.895409 3.474902 4.818411 2.161272 3.918207 3.899786 6.203339 1.094045 4.811899 3.443070 10.649830 12.225939 2.179613 6.769237 6.170645 7.644641 8.427310 8.727156 8.021682 6.752561 5.758831 10.415519 9.890090 6.631500 7.010970 0.000000 8.473027 7.130200 5.843038 12.161668 2.578452 7.262170 8.356017 9.641529 7.100736 4.658379 10.908031 4.842293 3.463127 3.933502 2.163824 6.191233 3.924628 4.822767 1.094102 6.763191 12.514681 13.332688 6.175674 3.454275 2.180788 8.377519 8.511597 9.793440 9.695949 7.287949 7.190215 10.975082 10.961652 5.941797 5.021154 4.599603 0.000000 2.456233 3.748487 5.168152 7.652049 5.297972 2.579265 5.563009 5.827594 4.899866 4.731850 6.945303 3.471887 5.926531 3.942927 6.105039 2.150319 7.203240 3.430227 7.488590 1.093335 7.075942 8.997670 2.203286 8.366387 8.493340 5.228665 6.606932 6.378827 4.981603 5.628349 3.907475 7.780372 6.720309 6.174343 7.426068 4.358405 7.837299 0.000000 4.866097 6.143897 7.105316 2.175473 10.532115 5.867778 4.780870 3.574944 5.888769 8.069591 2.797642 8.046971 9.433217 9.389629 10.542128 7.059241 9.892960 9.705012 11.875137 7.502884 1.120407 2.789559 8.867331 11.275546 12.205288 4.683587 5.358635 4.163182 3.220266 6.303520 5.699107 3.746286 2.582492 7.532217 9.283803 10.774223 12.702704 6.970679 0.000000 4.337892 5.878752 6.331643 2.132024 9.575189 5.328024 4.192339 2.767718 4.948338 7.254905 2.736181 7.172012 8.649671 8.430929 9.673902 6.241597 9.224623 8.686941 11.027782 6.619109 1.102546 3.400024 7.876914 10.608833 11.445784 4.418252 4.911182 3.038535 2.179568 5.165909 4.624944 3.762717 3.064119 6.852827 8.722768 9.716462 11.806630 6.178714 1.797894 0.000000 6.012432 7.437718 7.871849 2.118837 11.313363 7.012563 5.539554 4.061644 6.493247 8.896525 3.417875 8.909128 10.253775 10.193473 11.345988 8.000593 10.706028 10.469757 12.669886 8.382210 1.104733 2.649711 9.646336 12.075488 13.000786 5.771102 6.031793 4.181876 3.797695 6.616034 6.310753 4.207438 3.752907 8.269160 10.102372 11.497926 13.486643 7.891507 1.801620 1.782821 0.000000 7.261748 7.637273 7.432246 2.123317 11.563122 7.763108 4.998852 4.022597 6.340964 8.744343 2.681063 9.319099 9.811804 10.735149 11.157919 8.852323 9.762470 11.460774 12.258935 9.728984 3.396918 1.104912 11.009300 10.993192 12.191937 5.344805 4.768127 4.070333 4.684731 6.353840 6.769755 2.302908 3.207034 7.365703 8.883732 12.508235 13.244232 9.561551 3.808680 4.232574 3.646890 0.000000 7.452185 8.308528 8.405428 2.122045 12.325125 8.211295 5.914672 4.622860 7.150049 9.631717 3.405612 9.977928 10.836407 11.359538 12.098433 9.299363 10.979629 11.890196 13.300457 9.959748 2.666834 1.105000 11.254941 12.275066 13.385107 6.212735 5.974544 4.649561 4.920861 7.177001 7.329372 3.573438 3.840548 8.521589 10.189198 12.939828 14.227451 9.622340 3.121879 3.653259 2.394946 1.787745 0.000000 6.742672 7.302055 7.787955 2.182095 11.759793 7.419456 5.285709 4.291070 6.712968 8.991497 2.798728 9.367866 10.165822 10.806079 11.469054 8.675102 10.256188 11.408299 12.654236 9.428445 2.785754 1.120689 10.795754 11.548778 12.695224 5.299413 5.317673 4.709655 4.631105 6.986086 6.952049 2.945684 2.731854 7.872882 9.423417 12.489690 13.607228 9.090335 2.669313 3.815858 3.085167 1.800531 1.798512 0.000000 4.873152 5.605927 6.300198 9.856199 4.551704 4.600226 7.418537 7.833243 6.351334 5.414245 9.134193 3.984662 6.187711 3.468553 5.771169 3.429404 7.614383 2.165514 6.947048 2.185037 9.348937 11.264497 1.094216 8.499274 8.205728 7.247306 8.363510 8.172534 7.081693 6.848677 5.416083 9.879911 9.042696 7.269837 8.164479 2.531606 6.945990 2.536970 9.374816 8.368424 10.104980 11.752887 11.865421 11.463756 0.000000 8.735250 6.857935 4.966551 10.719567 5.319210 7.542110 7.015015 8.475789 6.322484 4.700160 9.340524 5.908202 3.457105 6.110847 3.945983 7.198576 2.162447 7.515621 3.434418 8.386956 11.528293 11.535086 8.527728 1.095092 2.193366 7.113111 6.594786 8.615366 9.004288 6.426908 7.038728 8.983615 9.431132 4.298795 2.454288 7.864126 4.360018 9.321719 11.735994 11.150096 12.526317 11.134253 12.525066 11.770656 9.566441 0.000000 9.584456 7.870388 6.205446 12.446363 4.566934 8.327732 8.609170 10.026541 7.592993 5.410739 11.104496 6.176011 3.957471 5.765817 3.458368 7.584379 3.439164 6.949093 2.162959 8.482401 13.066107 13.430868 8.204588 2.192163 1.095315 8.675504 8.437861 10.146345 10.346765 7.696361 8.029309 10.921458 11.183619 5.877473 4.324363 6.944746 2.526343 9.524322 13.273289 12.521948 14.061513 13.147580 14.386772 13.692333 9.106137 2.520132 0.000000 C19H22N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,23,17,19,18,20,9,11,13,15,14,16,12,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s6s12;s13;s14;s15;s16;s4;s4;s18s20;s17;s19s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3752025 0.1108769 0.0901686 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= 15456 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.42D-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= 277 279 279 279 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.58860761422 -1104.67103737473 -0.082429760512 -1104.33003603538 0.341001339353 -1102.67790501439 1.652131020990 -1102.67792420870 -0.000019194306 -1099.65772864513 3.020195563568 -1103.35206932042 -3.694340675290 -1091.29559187130 12.056477449120 -1103.97771174611 -12.682119874808 -1104.40921391355 -0.431502167445 -1104.76454593444 -0.355332020886 -1105.04946732289 -0.284921388451 -1105.11611000525 -0.066642682364 -1105.12807747271 -0.011967467453 -1105.13024021098 -0.002162738274 -1105.13092390691 -0.000683695930 -1105.13113520953 -0.000211302623 -1105.13122005552 -0.000084845985 -1105.13122948973 -0.000009434212 -1105.13123090930 -0.000001419569 -1105.13123122923 -0.000000319932 -1105.13123124977 -0.000000020538 -1105.13123125356 -0.000000003794 -1105.13123125376 -0.000000000196 -1105.13123125413 -0.000000000376 -1105.13123125416 -0.000000000029 -1105.13123125 26 1.099746780668e+03 -6.798150173017e+03 2.480753782075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.98D+03 3.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.04D+03 8.19D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.68D+00 1.28D-01. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.25D-03 2.76D-03. 91 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.77D-07 5.82D-05. 12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 7.28D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 9.77D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 670 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.230 -39.446 317.825 -21.985 -19.664 140.952 820.734 -77.827 721.724 -88.095 -87.170 279.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7811.600S 2017-07-21T13:14:34.000+02:00 -18.79853 -18.79498 -14.20469 -14.04609 -13.99132 -13.98326 -9.98662 -9.97695 -9.95667 -9.94948 -9.94898 -9.94415 -9.93627 -9.93425 -9.92989 -9.92622 -9.92619 -9.92086 -9.91907 -9.91355 -9.91229 -9.90514 -9.90200 -9.90086 -9.89087 -1.10286 -0.94693 -0.89226 -0.86657 -0.82847 -0.80712 -0.77972 -0.74439 -0.73379 -0.71226 -0.69500 -0.68198 -0.65930 -0.63835 -0.62904 -0.60955 -0.59719 -0.58381 -0.55072 -0.54319 -0.53640 -0.51773 -0.51009 -0.50327 -0.49462 -0.46722 -0.46086 -0.45382 -0.44370 -0.43647 -0.42944 -0.42654 -0.42145 -0.41708 -0.41290 -0.40570 -0.39310 -0.39158 -0.38883 -0.38139 -0.37114 -0.35883 -0.35552 -0.34766 -0.34112 -0.33878 -0.33279 -0.32540 -0.32072 -0.31785 -0.31687 -0.31284 -0.30164 -0.29842 -0.29186 -0.28476 -0.26448 -0.25489 -0.25308 -0.23923 -0.23293 -0.23061 -0.21100 -0.18335 -0.15465 -0.13613 -0.09942 -0.06301 -0.04774 -0.01544 -0.00383 0.03483 0.05203 0.07395 0.07781 0.08490 0.09031 0.09733 0.10452 0.11068 0.11184 0.11416 0.12055 0.12676 0.12792 0.13015 0.13337 0.13922 0.14299 0.14731 0.15483 0.15735 0.15823 0.16233 0.16885 0.17006 0.18138 0.18565 0.18926 0.19341 0.19784 0.20128 0.20397 0.20795 0.21072 0.21895 0.22040 0.22219 0.22674 0.23242 0.23960 0.24160 0.25180 0.25427 0.25609 0.25878 0.26232 0.27029 0.27342 0.28687 0.29230 0.29631 0.29998 0.30683 0.31102 0.31524 0.31921 0.32415 0.32852 0.33450 0.33802 0.33920 0.34898 0.35437 0.35627 0.35800 0.35964 0.36560 0.36731 0.36953 0.37721 0.37867 0.38281 0.38486 0.39078 0.39569 0.39877 0.40592 0.41455 0.41719 0.42742 0.43059 0.43949 0.44129 0.45315 0.46444 0.46857 0.47278 0.48628 0.49502 0.50020 0.50361 0.50680 0.52191 0.52987 0.54107 0.54866 0.56487 0.57631 0.58473 0.59400 0.60542 0.60858 0.61521 0.62750 0.64019 0.64459 0.65553 0.65946 0.66797 0.67658 0.68556 0.70834 0.71923 0.73723 0.74156 0.77724 0.78456 0.79161 0.80821 0.81290 0.82945 0.84179 0.84886 0.86782 0.89013 0.89740 0.90069 0.91390 0.92486 0.93666 0.93983 0.94671 0.95228 0.96432 0.97617 0.98462 0.99319 1.00319 1.01140 1.02611 1.03025 1.03827 1.06414 1.06809 1.08414 1.09263 1.10955 1.13189 1.13585 1.14516 1.15400 1.15819 1.16991 1.18285 1.19560 1.21287 1.22059 1.22602 1.23932 1.25454 1.26002 1.30279 1.31174 1.32401 1.36715 1.42530 1.44109 1.46942 1.51425 1.52892 1.57773 1.65856 1.74096 22.24881 22.43696 22.49704 22.51111 22.55162 22.55958 22.56454 22.58790 22.59874 22.60194 22.62634 22.65118 22.65430 22.67004 22.67917 22.69786 22.73375 22.75828 22.76990 31.34364 31.52438 31.53697 31.58228 41.47893 41.54753 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 O 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 -0.225711 -0.203931 -0.358785 -0.080388 -0.055232 -0.015248 -0.372100 -0.372392 -0.442158 0.305110 -0.361261 0.154781 0.238335 -0.080995 -0.084329 0.285260 -0.352203 -0.321634 -0.314272 -0.393338 -0.621032 -0.616640 -0.226318 -0.282110 -0.229059 0.255915 0.177065 0.200159 0.223627 0.236849 0.255869 0.202021 0.188407 0.289118 0.197871 0.274801 0.267355 0.277709 0.189404 0.232236 0.217258 0.223181 0.220977 0.186887 0.242992 0.231132 0.234814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C C C C C C C C C -0.225711 -0.203931 -0.069666 -0.080388 -0.055232 -0.015248 0.060881 0.051394 0.050560 0.305110 0.029167 0.154781 0.238335 -0.080995 -0.084329 0.285260 -0.154332 -0.046833 -0.046917 -0.115629 0.017867 0.014405 0.016674 -0.050977 0.005755 0.00000 -2.38488237e-03 -8.49762746e-01 -5.49021186e-01 3.67229922e+02 -3.94463188e+01 3.17825170e+02 -2.19852748e+01 -1.96638264e+01 1.40952409e+02 -7.0121 -5.1484 -3.5221 -0.0001 0.0003 0.0007 10.8687 19.2083 26.3799 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 10.4151 19.1292 26.3543 49.7982 67.7908 78.3808 90.8350 99.0874 106.0477 126.0775 146.2078 156.2542 169.1411 182.4658 219.3430 221.8174 230.7784 255.2027 271.7654 291.3039 304.7820 327.6439 338.9332 355.6486 374.1274 390.3573 423.1924 434.7866 457.4728 476.3050 486.8895 500.1023 532.0197 556.7900 587.5116 593.8407 610.5510 628.9198 640.4567 650.4575 685.3604 698.8538 724.7318 750.6985 757.5690 775.5565 780.8502 799.2735 811.8836 818.7296 836.0914 860.6941 908.0272 918.7252 924.9213 947.0916 953.0474 989.2615 991.5282 999.8800 1019.7266 1028.5548 1033.2354 1056.3733 1059.2346 1072.2214 1081.4611 1094.0144 1104.5068 1117.3586 1137.3615 1143.5341 1159.2835 1165.3489 1171.7612 1198.2961 1203.7182 1219.4911 1236.5360 1246.1955 1263.9183 1274.5798 1283.2030 1287.0346 1295.1324 1303.2633 1327.2939 1340.1918 1348.5356 1361.6040 1370.9961 1376.9021 1397.5669 1419.1930 1428.3305 1430.7369 1441.8621 1446.2755 1459.6793 1462.6331 1467.4092 1471.8079 1474.6697 1478.0198 1482.8927 1487.2237 1498.9856 1518.7116 1521.9683 1551.4781 1556.1603 1599.6516 1621.9370 2828.2472 2844.8652 2861.3794 2950.2296 2959.8970 2983.1761 2997.9263 3016.1344 3030.6053 3034.6368 3058.6931 3075.2169 3089.7671 3103.2250 3105.2566 3138.3031 3151.3029 3156.9537 3171.5482 3172.8082 3183.0689 3532.8166 2.9123 3.9953 4.7901 6.3136 4.1305 4.2049 3.1576 2.6840 3.4679 4.7543 3.3954 3.2696 6.1942 4.8939 2.1165 1.4979 1.3394 2.7000 2.2860 5.0725 5.4051 6.8966 2.4176 5.1648 2.8552 3.5446 5.2616 3.5742 2.7517 4.0077 3.7898 3.5451 3.1085 3.8511 4.9548 3.8793 3.6888 4.5289 5.1635 3.8330 7.5645 7.6351 2.9310 1.1010 1.4250 3.9442 2.7969 1.4289 3.9607 1.9673 5.9096 1.6560 3.0678 1.6988 1.4719 1.4759 4.8748 1.3572 1.3318 3.1072 3.4687 2.1695 1.5940 3.1843 2.9360 1.9137 1.7927 1.6281 1.5373 2.1111 2.7588 1.6504 1.3094 1.5592 1.3555 2.5975 2.9491 1.7945 1.8276 1.5739 2.4081 2.1904 1.3841 1.1460 2.4874 1.1910 1.6689 2.2016 6.2671 1.5341 2.8012 1.4249 4.6760 1.1435 3.3985 2.4314 1.1601 2.7097 1.0549 1.0690 2.6191 1.0609 1.0729 1.0635 1.0779 1.0792 1.1877 5.0139 5.5395 5.7341 2.3209 5.8507 6.3288 1.0692 1.0578 1.0577 1.0730 1.0650 1.0595 1.0870 1.0717 1.0731 1.0951 1.1010 1.1010 1.0998 1.0902 1.0876 1.0878 1.0871 1.0940 1.0930 1.0995 1.0984 1.0743 0.0002 0.0009 0.0020 0.0092 0.0112 0.0152 0.0154 0.0155 0.0230 0.0445 0.0428 0.0470 0.1044 0.0960 0.0600 0.0434 0.0420 0.1036 0.0995 0.2536 0.2958 0.4362 0.1636 0.3849 0.2355 0.3182 0.5552 0.3981 0.3393 0.5357 0.5293 0.5224 0.5184 0.7034 1.0076 0.8060 0.8102 1.0554 1.2479 0.9555 2.0935 2.1970 0.9070 0.3656 0.4818 1.3978 1.0048 0.5378 1.5382 0.7770 2.4340 0.7228 1.4903 0.8448 0.7419 0.7800 2.6088 0.7826 0.7714 1.8302 2.1251 1.3523 1.0026 2.0936 1.9409 1.2963 1.2353 1.1481 1.1049 1.5529 2.1027 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