Gaussian 09 GINC-KIMIK2029 CBGUSER 000035820 EM64L-G09RevD.01 5-May-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 318.2215999999998 1 1 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32460.inp" -scrdir="/scratch/" chk=000035820.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 000035820 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 23 23 23 24 24 24 25 25 25 20 23 21 24 22 25 7 9 11 8 12 31 10 11 34 8 26 27 28 29 10 14 15 30 13 32 33 16 17 18 35 19 36 21 37 20 38 19 39 40 22 22 41 42 43 44 45 46 47 48 49 1.3624 1.4262 1.3621 1.4263 1.3634 1.4258 1.45 1.3798 1.337 1.4567 1.4566 1.02 1.3798 1.3369 1.0164 1.524 1.0974 1.0962 1.0969 1.0968 1.397 1.3899 1.3898 1.0778 1.5055 1.0982 1.098 1.3878 1.3879 1.4021 1.0825 1.4022 1.0823 1.3949 1.087 1.3949 1.0869 1.4112 1.0878 1.0877 1.3948 1.3949 1.0946 1.0933 1.0946 1.0945 1.0946 1.0934 1.0957 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 20 21 22 7 7 9 8 8 12 10 10 11 4 4 4 8 8 26 5 5 5 7 7 28 4 4 10 6 6 9 4 4 6 5 5 5 13 13 32 12 12 16 9 9 18 10 10 19 13 13 21 13 13 20 14 14 19 15 15 18 1 1 17 2 2 16 3 3 20 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 25 9 11 11 12 31 31 11 34 34 8 26 27 26 27 27 7 28 29 28 29 29 10 14 14 9 15 15 6 30 30 13 32 33 32 33 33 16 17 17 18 35 35 19 36 36 21 37 37 20 38 38 19 39 39 18 40 40 17 22 22 16 22 22 20 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.0298 117.0282 116.9846 125.8462 124.3088 109.845 110.9509 109.2968 109.615 109.847 125.1903 124.9627 111.0652 107.9958 109.1896 110.398 111.3207 106.7193 110.3916 110.4441 110.3277 109.2639 109.0493 107.2967 106.1324 131.3502 122.5174 106.1353 131.3509 122.5138 108.0404 126.4118 125.5478 111.8814 110.5632 110.2913 109.027 108.8224 106.0689 119.4875 119.4931 121.0194 115.6296 122.2856 122.0846 115.635 121.7871 122.5779 119.4917 120.7133 119.795 119.4842 120.7034 119.8122 121.8548 119.1459 118.9993 121.8493 119.1424 119.0083 119.3968 120.5959 120.0072 119.425 120.5762 119.9988 120.0062 119.9949 119.9987 110.48 108.2486 110.6543 108.6675 110.0889 108.6376 110.7027 110.4878 108.2536 110.0632 108.6221 108.6464 112.2401 107.898 110.0582 108.1162 110.3882 107.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 9 9 9 11 11 11 7 7 11 11 7 7 9 9 12 12 12 31 31 31 8 8 8 31 31 31 11 11 34 34 10 10 34 34 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 10 10 6 6 9 9 5 5 32 32 33 33 12 12 17 17 12 12 16 16 9 9 35 35 10 10 36 36 13 13 37 37 13 13 38 38 14 14 39 39 1 1 17 17 2 2 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 20 20 20 20 21 21 21 21 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 22 17 22 41 42 43 16 22 44 45 46 20 21 47 48 49 8 26 27 8 26 27 10 14 10 14 6 30 6 30 7 28 29 7 28 29 13 32 33 13 32 33 9 15 9 15 4 30 4 30 5 28 29 5 28 29 5 28 29 6 15 6 15 18 35 18 35 19 36 19 36 16 17 16 17 16 17 21 37 21 37 20 38 20 38 19 39 19 39 18 40 18 40 2 22 2 22 1 22 1 22 15 40 15 40 3 21 3 21 3 20 3 20 -89.8989 89.9974 61.9936 -179.1306 -60.1894 -90.0945 89.9997 -60.6708 61.5178 -179.6245 60.1552 -120.0032 26.654 145.6717 -96.7119 -89.9856 148.8276 33.1485 89.9887 -31.1981 -146.8772 179.9968 -0.0144 0.0194 -179.9918 179.9923 -0.0871 -0.0299 179.8908 -178.7697 -57.8252 60.6304 -57.7775 63.167 -178.3774 -179.5568 58.7145 -58.2793 59.6389 -62.0898 -179.0836 -0.0165 179.9835 -179.9657 0.0343 0.0288 -179.8928 179.9781 0.0565 179.2177 57.5721 -59.4205 -61.017 177.3374 60.3448 57.3173 -64.3283 178.6791 -0.0017 179.9983 -179.9918 0.0083 -179.9855 0.1772 0.0018 -179.8355 179.9881 -0.0112 -0.0119 179.9888 90.0027 -89.9541 -147.3896 32.6537 -32.1198 147.9235 -179.9642 -0.0198 -0.0082 179.9362 179.968 0.1008 0.0119 -179.8552 -0.0075 -179.9577 179.8302 -0.1201 0.0061 179.9906 -179.9945 -0.0101 -179.9017 0.0046 0.1534 -179.9403 179.8849 -0.0121 -0.2468 179.8562 0.0035 -179.9809 179.9539 -0.0305 -0.0454 -179.887 179.8503 0.0087 0.0587 179.9003 -179.8466 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 14806 LenP2D= 45138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00166 0.00313 0.00341 0.00512 0.00569 0.00866 0.01062 0.01344 0.01445 0.01639 0.01725 0.01854 0.01950 0.01990 0.02013 0.02019 0.02067 0.02110 0.02143 0.02150 0.02158 0.02172 0.02198 0.02215 0.02240 0.02264 0.02303 0.02380 0.02516 0.02533 0.02714 0.03095 0.04021 0.04299 0.04677 0.05403 0.05491 0.05760 0.06596 0.08705 0.09567 0.09644 0.10123 0.10186 0.10262 0.10749 0.10850 0.10937 0.12441 0.12803 0.12869 0.13246 0.14819 0.15496 0.15863 0.15962 0.15986 0.15997 0.16000 0.16000 0.16007 0.16010 0.16013 0.16057 0.16166 0.16346 0.16401 0.16439 0.17328 0.20991 0.21802 0.21998 0.22120 0.22370 0.22445 0.22593 0.23129 0.23537 0.23599 0.24244 0.24333 0.24610 0.24790 0.24962 0.25042 0.25685 0.26218 0.29680 0.31672 0.32768 0.33701 0.33884 0.33892 0.33965 0.34003 0.34068 0.34125 0.34164 0.34304 0.34412 0.34431 0.34448 0.34551 0.34873 0.35062 0.35078 0.35086 0.35173 0.35241 0.35697 0.35728 0.36234 0.36367 0.37076 0.37805 0.38419 0.39108 0.39275 0.41814 0.41887 0.42119 0.43563 0.44105 0.44153 0.44273 0.44924 0.45034 0.46142 0.46555 0.46969 0.47168 0.48009 0.48821 0.49256 0.49940 0.51255 0.53547 0.55799 0.56612 0.71895 RFO step: Lambda=-4.25619629D-08. 1 2 3 0.00217099 0.00000290 0.00000000 0.00000072 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.66564 2.80545 2.64282 2.79550 2.67287 2.80935 2.81075 2.68368 2.56616 2.75811 2.80874 1.93974 2.66834 2.57742 1.92957 2.94539 2.08229 2.08604 2.10826 2.09056 2.69703 2.66509 2.66341 2.05316 2.87967 2.10496 2.09665 2.66835 2.67224 2.66151 2.06593 2.66194 2.06646 2.67580 2.06675 2.66557 2.06904 2.69755 2.06725 2.06722 2.69461 2.69556 2.09003 2.07884 2.08608 2.08715 2.07976 2.08094 2.08969 2.07936 2.08667 2.01773 2.09827 1.98964 2.19465 2.19336 1.89332 2.05781 2.00046 1.95861 1.90844 2.19921 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0.00036 0.00056 0.00064 0.00061 0.00004 0.00023 -0.00018 0.00001 -0.00020 -0.00013 0.00002 0.00009 0.00148 0.00155 0.00152 0.00093 0.00100 0.00097 -0.00098 -0.00089 -0.00089 -0.00045 -0.00037 -0.00037 -0.00026 -0.00016 -0.00016 -0.00007 0.00015 0.00008 0.00006 -0.00001 0.00038 0.00036 0.00031 0.00037 0.00035 0.00030 0.00036 0.00034 0.00029 0.00026 0.00018 0.00010 0.00001 -0.00023 -0.00011 -0.00002 0.00010 -0.00013 -0.00005 -0.00002 0.00006 -0.00016 -0.00013 -0.00027 -0.00025 -0.00025 -0.00023 0.00014 0.00019 0.00012 0.00016 -0.00011 -0.00009 -0.00009 -0.00006 0.00004 0.00006 -0.00008 -0.00006 0.00004 0.00003 -0.00004 -0.00005 -0.00010 0.00001 -0.00014 -0.00004 0.00003 -0.00007 0.00001 -0.00009 -0.00005 -0.00004 -0.00007 -0.00006 0.00010 0.00008 0.00021 0.00019 -0.00006 -0.00004 -0.00018 -0.00016 -0.00019 0.00003 0.00000 0.00030 0.00015 -0.00005 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00004 0.00032 -0.00010 -0.00031 0.00007 -0.00006 0.00001 -0.00025 -0.00006 -0.00010 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00018 0.00011 0.00005 0.00002 0.00000 -0.00006 0.00009 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00008 0.00015 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00022 -0.00014 0.00008 -0.00006 -0.00001 -0.00011 0.00000 0.00011 -0.00006 -0.00004 0.00002 0.00001 0.00003 0.00004 -0.00012 -0.00003 -0.00015 0.00005 0.00006 0.00020 0.00006 0.00008 -0.00005 0.00004 -0.00005 -0.00007 -0.00115 -0.00091 0.00036 0.00032 0.00035 -0.00020 -0.00013 -0.00009 -0.00013 0.00000 0.00110 0.00144 -0.00041 -0.00028 -0.00034 0.00103 0.00123 0.00117 0.00132 0.00153 0.00146 0.00012 0.00034 -0.00013 0.00009 -0.00027 -0.00018 -0.00002 0.00008 0.00183 0.00196 0.00191 0.00129 0.00142 0.00137 -0.00123 -0.00123 -0.00124 -0.00072 -0.00072 -0.00073 -0.00024 -0.00020 -0.00010 -0.00005 0.00016 0.00007 0.00002 -0.00007 0.00117 0.00110 0.00108 0.00108 0.00101 0.00099 0.00109 0.00102 0.00100 0.00022 0.00019 0.00003 -0.00001 -0.00023 -0.00014 0.00002 0.00011 -0.00007 0.00002 -0.00002 0.00007 -0.00098 -0.00105 -0.00099 -0.00106 -0.00102 -0.00109 -0.00009 0.00014 -0.00002 0.00021 0.00009 0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00009 -0.00007 0.00004 0.00006 -0.00005 -0.00003 0.00010 0.00003 -0.00013 -0.00019 0.00018 -0.00004 0.00021 0.00000 -0.00003 -0.00005 -0.00005 -0.00007 0.00015 -0.00019 0.00039 0.00006 -0.00046 -0.00013 -0.00039 -0.00006 2.66545 2.80549 2.64283 2.79580 2.67302 2.80930 2.81071 2.68366 2.56618 2.75813 2.80875 1.93976 2.66835 2.57740 1.92957 2.94534 2.08229 2.08607 2.10829 2.09056 2.69704 2.66510 2.66341 2.05316 2.87968 2.10498 2.09666 2.66840 2.67219 2.66151 2.06593 2.66193 2.06646 2.67575 2.06674 2.66564 2.06904 2.69756 2.06725 2.06722 2.69459 2.69558 2.09002 2.07884 2.08605 2.08716 2.07969 2.08092 2.08970 2.07937 2.08670 2.01805 2.09817 1.98934 2.19471 2.19330 1.89333 2.05756 2.00040 1.95851 1.90845 2.19921 2.17549 1.97155 1.90175 1.88182 1.90116 1.92715 1.87802 1.88450 2.00383 1.89606 1.91380 1.90103 1.86265 1.86439 2.29694 2.12174 1.84695 2.30695 2.12928 1.91165 2.18353 2.18796 1.93813 1.96454 1.87058 1.90229 1.92315 1.86347 2.10207 2.09417 2.08622 2.03331 2.13494 2.11493 2.03004 2.13531 2.11783 2.11184 2.11023 2.06103 2.09427 2.12674 2.06216 2.12602 2.08048 2.07669 2.12595 2.08010 2.07713 2.05328 2.11748 2.10937 2.00777 2.18550 2.08846 2.11220 2.09745 2.07354 1.91649 1.83572 1.93801 1.91850 1.92123 1.93229 1.93496 1.94252 1.82123 1.90469 1.92604 1.93361 1.92105 1.83913 1.92865 1.92246 1.92234 1.92878 -2.13961 1.08520 1.12192 -3.09781 -1.00688 2.61714 -0.58292 -0.74496 1.37858 -2.81837 1.17592 -1.96674 1.09553 -3.11532 -1.03153 -1.34331 2.82446 0.79101 1.72547 -0.38994 -2.42339 3.08508 -0.07274 0.00585 3.13121 -3.08413 0.06720 -0.00483 -3.13668 2.53592 -1.60661 0.47677 -1.38274 0.75791 2.84130 -3.05962 1.08532 -0.95831 0.84150 -1.29674 2.94282 0.00180 -3.13599 3.13448 -0.00330 0.00187 3.13370 -3.13096 0.00086 -3.13308 0.95529 -1.07712 -1.01734 3.07103 1.03862 1.04138 -1.15344 3.09733 -0.00459 3.13368 -3.13194 0.00633 -3.12764 0.01202 -0.00427 3.13538 3.13376 -0.00553 -0.00351 3.14038 0.81015 -2.37236 2.98403 -0.19848 -1.25973 1.84094 3.13485 -0.02148 0.03400 -3.12234 -3.11938 0.01665 -0.01834 3.11770 -0.00011 3.14121 -3.13978 0.00154 -0.00089 -3.14069 3.13842 -0.00138 3.09394 0.00731 -0.03332 -3.11995 -3.09747 -0.03869 0.04948 3.10825 0.00275 -3.14063 -3.13857 0.00123 -0.00776 3.13488 -3.06347 0.07917 -0.00102 3.13954 3.07962 -0.06301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.008231 0.002170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 23 23 23 24 24 24 25 25 25 20 23 21 24 22 25 7 9 11 8 12 31 10 11 34 8 26 27 28 29 10 14 15 30 13 32 33 16 17 18 35 19 36 21 37 20 38 19 39 40 22 22 41 42 43 44 45 46 47 48 49 1.4106 1.4846 1.3985 1.4793 1.4144 1.4866 1.4874 1.4201 1.358 1.4595 1.4863 1.0265 1.412 1.3639 1.0211 1.5586 1.1019 1.1039 1.1156 1.1063 1.4272 1.4103 1.4094 1.0865 1.5239 1.1139 1.1095 1.412 1.4141 1.4084 1.0932 1.4086 1.0935 1.416 1.0937 1.4106 1.0949 1.4275 1.0939 1.0939 1.4259 1.4264 1.106 1.1001 1.1039 1.1045 1.1006 1.1012 1.1058 1.1004 1.1042 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 20 21 22 7 7 9 8 8 12 10 10 11 4 4 4 8 8 26 5 5 5 7 7 28 4 4 10 6 6 9 4 4 6 5 5 5 13 13 32 12 12 16 9 9 18 10 10 19 13 13 21 13 13 20 14 14 19 15 15 18 1 1 17 2 2 16 3 3 20 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 25 9 11 11 12 31 31 11 34 34 8 26 27 26 27 27 7 28 29 28 29 29 10 14 14 9 15 15 6 30 30 13 32 33 32 33 33 16 17 17 18 35 35 19 36 36 21 37 37 20 38 38 19 39 39 18 40 40 17 22 22 16 22 22 20 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.6076 120.2221 113.9982 125.744 125.6703 108.4793 117.9038 114.6181 112.2198 109.3456 126.0053 124.6469 112.9608 108.9608 107.8206 108.939 110.4115 107.5997 107.9726 114.8113 108.64 109.6477 108.9237 106.7222 106.8218 131.6039 121.5678 105.8223 132.1789 121.9984 109.5299 125.109 125.3586 111.0462 112.5608 107.1736 108.9932 110.1902 106.7695 120.4414 119.9896 119.5279 116.4998 122.3238 121.1763 116.3129 122.3444 121.3426 121.0036 120.9115 118.0795 119.9909 121.8527 118.1557 121.812 119.2026 118.9854 121.8084 119.1806 119.0109 117.6503 121.3099 120.8658 115.0326 125.2232 119.6606 121.0266 120.175 118.7984 109.8101 105.1812 111.0391 109.9214 110.0771 110.7096 110.8719 111.3001 104.3577 109.1275 110.3508 110.7767 110.0647 105.3694 110.5065 110.1461 110.1451 110.5149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 9 9 9 11 11 11 7 7 11 11 7 7 9 9 12 12 12 31 31 31 8 8 8 31 31 31 11 11 34 34 10 10 34 34 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 10 10 6 6 9 9 5 5 32 32 33 33 12 12 17 17 12 12 16 16 9 9 35 35 10 10 36 36 13 13 37 37 13 13 38 38 14 14 39 39 1 1 17 17 2 2 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 20 20 20 20 21 21 21 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 19 19 19 19 22 22 22 22 22 22 22 17 22 41 42 43 16 22 44 45 46 20 21 47 48 49 8 26 27 8 26 27 10 14 10 14 6 30 6 30 7 28 29 7 28 29 13 32 33 13 32 33 9 15 9 15 4 30 4 30 5 28 29 5 28 29 5 28 29 6 15 6 15 18 35 18 35 19 36 19 36 16 17 16 17 16 17 21 37 21 37 20 38 20 38 19 39 19 39 18 40 18 40 2 22 2 22 1 22 1 22 15 40 15 40 3 21 3 21 3 20 3 -122.5247 62.23 64.261 -177.5097 -57.7105 149.9624 -33.3914 -42.6781 78.9942 -161.4806 67.3122 -112.7681 62.7924 -178.4787 -59.0826 -77.0248 161.7592 45.2548 98.7865 -22.4295 -138.934 176.7556 -4.187 0.3426 179.4 -176.6919 3.8606 -0.2756 -179.7231 145.1927 -92.1645 27.2077 -79.2992 43.3436 162.7157 -175.2329 62.2548 -54.8363 48.2561 -74.2562 168.6527 0.1167 -179.6678 179.5981 -0.1863 0.0979 179.5437 -179.3921 0.0537 -179.5792 54.671 -61.7765 -58.3509 175.8993 59.4519 59.604 -66.1458 177.4067 -0.2759 179.5358 -179.4486 0.3631 -179.1871 0.6967 -0.2461 179.6377 179.5555 -0.3178 -0.2 179.9267 46.4743 -135.8664 171.0295 -11.3113 -72.1188 105.5404 179.6188 -1.239 1.9488 -178.909 -178.7324 0.951 -1.0518 178.6317 -0.0062 179.9772 -179.8914 0.092 -0.0537 -179.9519 179.821 -0.0772 177.2641 0.4168 -1.9017 -178.749 -177.4824 -2.2149 2.8225 178.09 0.1597 -179.9418 -179.8237 0.0747 -0.4533 179.6258 -175.5463 4.5328 -0.0316 179.89 176.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789190 0.000000 2.770046 2.769357 0.000000 9.015002 9.030703 10.029878 0.000000 5.527828 5.528191 6.333353 3.729066 0.000000 11.094106 10.792873 12.027078 2.163790 5.717287 0.000000 7.714173 7.727301 8.646401 1.449978 2.447730 3.562520 0.000000 6.828886 6.821799 7.758348 2.452233 1.456664 4.339838 1.523980 0.000000 9.536881 10.099053 10.857702 1.379779 4.620530 2.219607 2.519808 3.338389 0.000000 10.860213 11.159907 12.096695 2.219551 5.785729 1.379795 3.631215 4.407035 1.396955 0.000000 10.045384 9.521492 10.820620 1.337029 4.576073 1.336878 2.464863 3.288092 2.223505 2.223423 0.000000 4.880456 4.880421 5.644418 4.851690 1.456574 6.674473 3.750839 2.400168 5.637604 6.733988 5.607694 0.000000 3.644285 3.644223 4.138910 6.153069 2.454115 8.063255 4.901466 3.747963 6.965412 8.127051 6.932264 1.505508 0.000000 9.146581 10.375987 10.779617 2.523833 4.861743 3.553311 3.149940 3.792079 1.389934 2.443546 3.587190 5.801678 7.031528 0.000000 11.811906 12.423110 13.230955 3.553106 6.980673 2.523727 4.906084 5.613274 2.443382 1.389794 3.586960 7.856823 9.258760 2.891142 0.000000 4.151996 2.380760 3.660751 6.883470 3.278283 8.694377 5.616499 4.553684 7.864262 8.947580 7.480611 2.499846 1.387752 8.099991 10.163684 0.000000 2.380627 4.151840 3.660808 6.873155 3.278020 8.883695 5.607430 4.559135 7.501948 8.759675 7.818706 2.500016 1.387868 7.314589 9.789293 2.416009 0.000000 10.237774 11.714117 12.024953 3.707564 6.210309 4.098796 4.525869 5.113168 2.362997 2.748711 4.529227 7.051093 8.294113 1.402105 2.458898 9.411368 8.498609 0.000000 11.492577 12.649246 13.165487 4.098734 7.128606 3.707631 5.233521 5.874178 2.748663 2.363043 4.529205 7.963670 9.300698 2.458866 1.402216 10.342736 9.637814 1.411224 0.000000 1.362379 3.663920 2.388781 8.152114 4.506592 10.189746 6.827515 5.866243 8.816585 10.092623 9.081238 3.781727 2.403651 8.606695 11.135998 2.789669 1.394884 9.790219 10.964638 0.000000 3.664350 1.362102 2.388722 8.160834 4.506821 10.025155 6.834984 5.862046 9.126867 10.256154 8.791866 3.781683 2.403670 9.283409 11.466512 1.394918 2.789785 10.592242 11.589129 2.415896 0.000000 2.394963 2.394566 1.363397 8.725594 5.009221 10.706187 7.365557 6.418849 9.552051 10.774450 9.515831 4.281023 2.775515 9.508596 11.909446 2.416014 2.416011 10.762516 11.871492 1.394784 1.394872 0.000000 1.426172 5.510618 3.394580 9.908115 6.462666 11.920334 8.690053 7.662747 10.345465 11.635553 10.935125 5.589983 4.444740 9.896810 12.515324 4.964184 3.217053 10.897050 12.140508 2.378242 4.466484 3.233559 0.000000 5.512691 1.426333 3.394694 9.200354 5.910655 10.957149 7.864507 7.203523 10.340839 11.392783 9.640923 5.592719 4.447275 10.676931 12.700830 3.218952 4.966333 12.054249 12.976950 4.467396 2.378127 3.233250 6.440783 0.000000 2.911518 3.813493 1.425823 10.444412 6.870145 12.517464 9.020032 8.320777 11.227275 12.521312 11.309909 6.420030 4.953154 11.058599 13.634256 4.631174 4.287835 12.290150 13.494191 2.979677 3.455503 2.378228 3.741468 3.988223 0.000000 7.967121 7.430377 8.577333 2.071217 2.718223 3.867406 1.097407 2.166248 3.329026 4.238972 2.608083 4.076567 5.057325 4.106910 5.578365 5.523457 5.888793 5.452450 6.056928 6.994591 6.689942 7.345933 9.038389 7.397082 8.923594 0.000000 7.391805 7.951785 8.548467 2.085445 2.703090 4.203771 1.096229 2.176941 2.690611 3.980001 3.283368 4.059423 5.034095 2.870549 5.102959 5.872210 5.490763 4.252258 5.174049 6.656402 6.974382 7.318043 8.416048 8.045597 8.768412 1.760168 0.000000 6.852235 7.426049 8.106522 2.682203 2.107428 4.439577 2.151443 1.096894 3.121394 4.221760 3.652078 2.643918 4.052431 3.293613 5.250637 5.071694 4.646523 4.498505 5.329056 6.023264 6.357042 6.759466 7.542461 7.945753 8.682158 3.066517 2.533289 0.000000 7.443070 6.832026 8.103292 2.693192 2.105886 4.158161 2.148599 1.096767 3.713951 4.502597 3.087372 2.664268 4.060508 4.435280 5.751607 4.636981 5.089516 5.673943 6.224109 6.368085 6.012627 6.758471 8.212160 7.248076 8.800024 2.491026 3.071677 1.766762 0.000000 10.145790 9.106250 10.642242 2.158691 4.624722 2.150391 2.813521 3.501105 3.266032 3.262478 1.077767 5.618522 6.864724 4.596674 4.591334 7.217155 7.885723 5.597352 5.595282 9.085420 8.511664 9.363589 11.071696 9.153370 11.174909 2.566336 3.759003 4.103259 3.069069 0.000000 5.086882 5.815767 6.205146 3.968578 1.020041 6.085707 2.627796 2.035778 4.677028 5.968001 5.008124 2.039517 2.662327 4.662458 7.083696 3.657071 3.060263 5.995233 7.058722 4.245893 4.694318 4.935884 6.100309 6.137104 6.559295 2.999474 2.446401 2.414284 2.948494 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10.525028 11.590294 13.601984 12.129077 13.650729 4.778346 5.245971 5.520566 5.135960 2.573568 7.327150 7.964482 7.274035 0.000000 9.653241 8.626843 10.124422 2.941079 4.254135 4.461422 3.059519 3.393877 2.198401 3.478157 4.205278 5.567089 6.592411 1.093244 4.005565 6.946298 7.543197 2.184714 3.471492 8.648165 8.128754 8.904893 11.000164 10.101186 10.309001 4.112666 2.597797 2.763314 4.238498 5.113445 4.015328 5.657572 6.063014 5.453857 0.000000 13.843931 12.540426 14.407257 4.482362 7.993543 2.945115 5.925916 6.586493 3.481582 2.198039 4.219243 9.053229 10.422649 4.005867 1.093522 10.785299 11.502615 3.473011 2.186897 12.777674 12.135894 13.077085 15.020761 13.948954 14.887175 6.558671 6.216835 6.206116 6.616387 5.125577 8.305180 9.125189 8.969260 2.954799 5.099031 0.000000 5.318300 2.540826 4.617053 5.664139 2.742528 7.639159 4.227977 3.971225 6.794621 7.941718 6.313830 2.771592 2.185548 7.136175 9.239528 1.093676 3.440384 8.534783 9.472334 3.908655 2.158462 3.436715 6.143156 3.921233 5.522902 3.715907 4.298265 4.882163 4.296420 6.017960 2.935177 3.832664 2.978980 8.411469 6.520060 10.138179 0.000000 2.597981 5.327192 4.624415 7.641024 4.013042 9.508676 6.426310 5.108530 8.354938 9.509907 8.435676 2.781108 2.198316 8.334630 10.558260 3.447237 1.094889 9.494005 10.522091 2.155454 3.933077 3.443931 3.716157 6.275401 5.091903 6.534923 6.650107 5.339095 5.176224 8.397008 4.053144 2.384973 3.395773 10.310985 7.629155 11.476974 4.366902 0.000000 11.825851 11.109003 12.494391 4.715514 6.667528 5.259504 5.356914 5.668276 3.395209 3.879804 5.632407 7.870744 8.968242 2.164204 3.453989 9.421509 9.802331 1.093944 2.178962 10.937301 10.592944 11.293009 13.213712 12.580937 12.564090 6.388149 5.004955 4.852778 6.311004 6.696558 6.435334 7.772912 8.331094 6.041419 2.508168 4.358034 9.025711 9.739235 0.000000 13.707140 12.800522 14.400836 5.275008 8.173335 4.710507 6.424319 6.904705 3.884132 3.392617 5.638288 9.317336 10.593752 3.453978 2.164154 11.044831 11.527050 2.179227 1.093927 12.758978 12.322539 13.125846 15.021260 14.263974 14.633799 7.318347 6.373874 6.213648 7.240074 6.701985 8.197780 9.242125 9.524683 5.123724 4.356262 2.510888 10.530260 11.432760 2.488124 0.000000 2.130758 5.714065 3.716609 10.746439 7.101756 12.556932 9.447800 8.325159 11.665700 12.776894 11.362246 5.803768 4.678443 11.783791 13.933452 5.112067 3.541614 13.014462 14.016343 2.765418 4.630026 3.500558 1.105994 5.799149 4.451371 9.244671 9.689556 8.780708 8.250323 11.072500 7.198575 5.767719 5.995492 13.269329 11.076272 14.812823 6.127257 3.629473 13.298422 14.967811 0.000000 2.066278 6.459911 3.861987 11.765003 8.009519 13.689785 10.429069 9.286710 12.558967 13.757142 12.525666 6.839233 5.644287 12.489585 14.839169 6.079912 4.340508 13.658446 14.765155 3.334549 5.423483 4.049968 1.100075 6.477263 3.980720 10.341975 10.521733 9.603672 9.367871 12.345809 7.894194 6.688580 7.258978 14.470868 11.680906 15.773890 7.158027 4.328727 13.806411 15.666205 1.806241 0.000000 2.144598 4.962368 2.366375 11.212088 7.496288 13.167963 9.808624 8.864610 12.137424 13.341409 11.919776 6.427273 5.036842 12.174305 14.515215 5.069910 4.020813 13.436070 14.530666 2.735376 4.141156 2.828769 1.103907 4.770096 2.964438 9.561515 9.873389 9.361509 8.977293 11.643554 7.410126 6.577873 6.771039 13.933627 11.372374 15.448842 6.078988 4.449987 13.662194 15.491938 1.811097 1.813191 0.000000 5.146563 2.138332 2.808188 9.815347 6.785164 11.679192 8.408360 8.102452 10.985478 12.100918 10.322092 6.247041 4.927235 11.299138 13.421429 3.860142 5.091386 12.687797 13.663692 4.279819 2.707655 3.024067 5.023856 1.104474 4.120736 7.771757 8.417125 8.961775 8.274545 9.834317 6.824272 7.041086 6.322068 12.358888 10.609441 14.295632 4.201931 6.105838 13.105561 14.716479 5.151161 6.007883 4.247223 0.000000 5.280997 2.140656 2.454895 10.188224 7.117274 12.197273 8.731500 8.501666 11.228538 12.449011 10.870762 6.803227 5.402382 11.348553 13.700431 4.294261 5.492559 12.693014 13.783757 4.524925 2.951397 3.111665 5.383966 1.100559 3.210257 8.217253 8.513123 9.251436 8.890200 10.521382 6.895698 7.555715 7.138413 12.960941 10.546433 14.640028 4.661569 6.527749 12.984943 14.796751 5.850819 6.223239 4.539296 1.796576 0.000000 6.482487 2.051556 3.926483 9.582306 6.985429 11.436716 8.207686 8.226087 10.736389 11.845280 10.094362 6.826008 5.644823 11.043556 13.153101 4.319623 6.120638 12.419902 13.389542 5.469766 3.328168 4.096475 6.603895 1.101184 4.901341 7.509810 8.062491 9.117781 8.539264 9.623170 6.931125 7.754157 6.949369 12.117046 10.361739 14.024635 4.283493 7.204112 12.835880 14.435373 6.832014 7.564795 5.837581 1.810635 1.812080 0.000000 3.798360 3.695494 2.135641 10.156287 6.709253 12.341532 8.685078 8.141604 10.894242 12.259098 11.133149 6.394769 4.989726 10.648412 13.335381 4.508577 4.573653 11.854804 13.119534 3.516423 3.423574 2.735162 4.462970 3.889224 1.105818 8.561159 8.303895 8.547035 8.721375 11.067337 6.149355 6.774818 7.142535 13.240144 9.679437 14.369854 5.254583 5.348433 11.906509 14.029098 5.351432 4.955216 3.996064 4.381863 3.179306 4.770412 0.000000 3.906766 4.544143 2.070750 11.658560 8.096857 13.801107 10.177363 9.552639 12.474721 13.808735 12.552653 7.541759 6.047338 12.302569 14.927680 5.601827 5.392790 13.531694 14.769585 4.060428 4.332191 3.327989 3.958087 4.179259 1.100352 9.968615 9.899198 10.008267 10.002466 12.392437 7.663629 7.875693 8.156885 14.661786 11.359855 15.942458 6.426014 6.088623 13.612637 15.695935 4.915574 4.276163 3.207249 4.348568 3.300749 5.101729 1.808803 0.000000 2.449172 4.684765 2.139984 10.717749 7.028385 12.859184 9.273089 8.447959 11.438284 12.778928 11.670794 6.377046 4.971275 11.194295 13.838145 4.920522 4.075902 12.373878 13.621485 2.839625 3.959709 2.713350 3.006301 4.834699 1.104216 9.214830 9.041514 8.772042 8.888429 11.602093 6.570448 6.514503 7.100312 13.743935 10.245758 14.859834 5.890728 4.587191 12.417662 14.516177 4.035334 3.269970 2.758390 4.942002 4.248029 5.873973 1.811957 1.811541 0.000000 0.5429948 0.0608517 0.0587319 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= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 14492 LenP2D= 44279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 277 277 277 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.22811737761 -1126.29872963708 -0.070612259466 -1126.37476004294 -0.076030405858 -1124.91415209826 1.460607944677 -1126.51404476303 -1.599892664776 -1126.56311773954 -0.049072976504 -1126.57859282454 -0.015475084997 -1126.57920906662 -0.000616242088 -1126.57942093421 -0.000211867582 -1126.57943563053 -0.000014696326 -1126.57943749390 -0.000001863371 -1126.57952755858 -0.000090064681 -1126.57953280589 -0.000005247307 -1126.57953204108 0.000000764815 -1126.57953297214 -0.000000931067 -1126.57953298365 -0.000000011509 -1126.57953298401 -0.000000000361 -1126.57953298410 -0.000000000088 -1126.57953298412 -0.000000000017 -1126.57953298 19 1.123138869934e+03 -6.726309922387e+03 2.416864122920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. -8.48690996e+00 -9.42044034e-01 5.72679693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 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 1 1 0.003767016 0.018499158 0.033132601 0.020328202 -0.016237779 -0.024311198 0.021013571 -0.015816842 -0.016354931 0.019804202 -0.005361365 0.009991244 -0.009534042 -0.013024136 0.008989968 -0.022807056 -0.020941882 -0.009881405 0.011797164 -0.005947342 0.007301240 0.000515596 0.001272606 0.002134828 0.003939016 0.011611886 0.001338781 -0.017724254 0.005183738 -0.003917454 0.007073760 -0.015238083 -0.000736284 0.013854171 0.000667353 -0.011030628 -0.022067943 -0.002429471 -0.006930760 -0.001953762 0.009733552 0.001058967 -0.005899006 0.006848433 -0.000599131 0.001397233 -0.007778781 -0.002391233 -0.001871232 0.008186579 0.001980168 0.007298890 0.007043806 0.003154008 -0.010568769 -0.000877551 -0.003000004 -0.019169912 -0.004269187 -0.010318735 -0.013068549 -0.002162656 -0.000460857 0.002215897 0.006008625 0.003363593 0.009694778 0.010040317 -0.012531081 0.003433543 -0.007976225 0.012192905 0.012610610 0.009991408 0.019597885 0.004411843 -0.002594321 0.001518649 -0.000426741 0.004130754 0.003217280 -0.009513769 0.010333896 -0.009334937 0.001863255 -0.005118874 -0.004401990 0.003585687 -0.004712228 0.000759479 0.005723359 0.004615895 0.009752665 -0.003103702 0.010489501 -0.007611166 -0.003360901 -0.005926854 -0.000797342 -0.002353485 -0.003295689 -0.001096261 0.005524817 0.004268562 0.002083599 -0.007660669 -0.001059096 -0.002195543 -0.000325180 -0.005313449 -0.001131761 -0.001773499 0.006578374 -0.000567419 0.000111063 0.004158496 0.000668424 -0.003285375 0.002609025 -0.000497673 -0.004823857 0.001863566 -0.008111210 0.000666028 0.003618533 0.004273703 0.005896710 -0.003407923 -0.005792925 0.002365196 0.003665536 0.008545434 -0.008696269 -0.003184427 0.005101840 0.003491447 -0.002702127 -0.003178102 -0.006225883 0.001227706 0.004003564 0.005790818 -0.004726463 -0.000070473 -0.001960019 0.007455446 0.003089681 0.033132601 0.008899783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.61735827714 -1126.61740881110 -0.000050533961 -1126.61774842599 -0.000339614891 -1126.61774976799 -0.000001341997 -1126.61775082158 -0.000001053600 -1126.61775347869 -0.000002657102 -1126.61775358438 -0.000000105691 -1126.61775358938 -0.000000005000 -1126.61775358943 -0.000000000048 -1126.61775358951 -0.000000000080 -1126.61775359 10 1.121191623400e+03 -6.652339284337e+03 2.381572347692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844374 -18.842561 -18.839055 -14.243005 -14.239385 -14.089740 -10.162074 -10.114264 -10.109872 -10.085361 -10.062492 -10.062466 -10.053931 -10.052218 -10.051733 -10.028650 -10.023337 -10.021459 -10.016008 -9.997185 -9.994119 -9.993086 -9.985069 -9.965348 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1.827069 1.799290 1.956998 1.578905 1.646406 1.687084 1.826830 1.625036 2.005983 1.956707 2.081678 1.816941 1.834281 1.830355 1.797793 2.132202 1.865831 1.990583 2.362916 1.642541 2.171259 1.668279 1.864259 2.040910 1.828344 1.924009 2.198789 1.876052 1.988954 2.453663 2.257050 1.801430 1.989544 2.264350 1.625193 1.973176 1.871128 2.056522 1.808415 1.999695 3.124351 1.936886 1.765380 2.084714 2.284328 2.552025 2.092579 2.196132 3.319179 2.735987 2.124208 2.341180 2.438639 2.369232 2.311920 2.428111 2.815235 2.489231 2.525173 2.415160 2.620334 2.648540 2.662048 2.628002 2.915317 2.811808 2.722993 2.592235 2.826328 2.894145 2.786513 2.841401 2.830720 3.030204 2.884451 2.852317 2.859610 2.862231 2.910717 2.882255 2.736148 2.917147 2.616885 2.818713 2.755691 2.843827 2.810376 2.772614 2.675502 2.609733 2.630584 2.658982 2.665931 2.652937 2.842954 2.795109 2.717437 2.772987 2.735642 2.682163 2.663902 2.785877 2.680070 2.849958 2.829294 2.702387 2.848565 2.900102 2.968476 3.022883 3.703609 3.014331 3.048238 3.550352 3.425582 5.394959 5.409127 5.451383 57.408093 57.406397 57.400272 57.408644 57.409648 57.403382 57.392089 57.391173 57.392266 57.392249 57.401164 57.398094 57.396751 57.408675 57.395596 57.392814 57.382173 57.398913 57.384317 80.069390 80.074737 80.073188 105.843637 105.840206 105.840373 1.121191623400D+03 PT22110.800S Fri May 5 12:15:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O 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 H H -0.289169 -0.261909 -0.247973 -0.093837 -0.244597 -0.349205 -0.451649 -0.340094 0.313090 0.234757 -0.088207 -0.575979 0.637219 -0.316182 -0.313932 -0.600831 -0.605978 -0.202650 -0.187200 0.277290 0.293647 -0.003690 -0.536874 -0.532513 -0.530387 0.267549 0.246738 0.206582 0.227163 0.318908 0.259161 0.207859 0.233996 0.376540 0.270941 0.274009 0.260186 0.252053 0.266250 0.269405 0.218034 0.239088 0.242883 0.225835 0.210374 0.246056 0.207902 0.240714 0.248628 1.00000 -14.08974 -10.16207 -10.11426 -10.10987 -10.08536 -10.06249 -10.06247 -10.05393 -10.05222 -10.05173 -10.02865 -10.02334 -10.02146 -10.01601 -9.99719 -9.99412 -9.99309 -9.98507 -9.96535 -9.96401 -1.13811 -1.02872 -1.02345 -1.01459 -1.00042 -0.93546 -0.93224 -0.85264 -0.84402 -0.83738 -0.83120 -0.77288 -0.74898 -0.74402 -0.73763 -0.72650 -0.70607 -0.69306 -0.67985 -0.67379 -0.66150 -0.66088 -0.62620 -0.61183 -0.60310 -0.59979 -0.59425 -0.58213 -0.55785 -0.55097 -0.54465 -0.54071 -0.53116 -0.52350 -0.52022 -0.50643 -0.50178 -0.49494 -0.47732 -0.47246 -0.47073 -0.46702 -0.46497 -0.46081 -0.45869 -0.45319 -0.44925 -0.44456 -0.43892 -0.43484 -0.43256 -0.42319 -0.40292 -0.40011 -0.38742 -0.37372 -0.36624 -0.36070 -0.35576 -0.34082 -0.32006 -0.30737 -0.27965 -0.27796 -0.26015 -0.24921 -0.22858 -0.17364 -0.17203 -0.10745 -0.10348 -0.09298 -0.06706 -0.06234 -0.05330 -0.04485 -0.04171 -0.03681 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0.000001224 -0.000002022 -0.000003331 -0.000000099 0.000001805 -0.000002641 0.000000258 0.000000077 0.000000544 -0.000001080 0.000000091 0.000000885 0.000000346 -0.000001483 0.000000651 -0.000000044 0.000003160 -0.000006616 -0.000000476 0.000003573 0.000000455 -0.000013910 0.000001035 -0.000015164 -0.000015147 0.000003693 -0.000009803 -0.000005275 0.000006392 0.000005555 -0.000000968 0.000009034 -0.000001502 -0.000004893 0.000012065 -0.000000119 318.2215999999998 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000035820 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2215999999998 1 1 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1849.inp" -scrdir="/scratch/" chk=000035820-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 000035820 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000042 0.079066 0.024724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.053544e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.9575321418 298 696 298 91 91 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2215999999998 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976268 0.000000 2.888032 2.945086 0.000000 9.797200 8.073507 10.039912 0.000000 6.019895 5.102976 6.461317 3.782816 0.000000 11.785839 10.065273 12.108439 2.223199 5.851902 0.000000 8.439737 6.625205 8.565782 1.487385 2.442016 3.660972 0.000000 7.335332 6.437237 7.913523 2.539761 1.459527 4.505818 1.558635 0.000000 10.569391 9.154040 10.975386 1.420145 4.643422 2.264880 2.587854 3.346799 0.000000 11.804001 10.344996 12.244041 2.286232 5.865763 1.412026 3.730674 4.488073 1.427208 0.000000 10.623851 8.735926 10.824956 1.357952 4.711004 1.363911 2.532176 3.478017 2.254630 2.264956 0.000000 4.957407 4.919266 5.786318 4.974079 1.486321 6.851329 3.751000 2.523848 5.869736 6.982992 5.706626 0.000000 3.715256 3.689829 4.262576 6.190546 2.481541 8.168389 4.820399 3.836979 7.119616 8.305114 6.954787 1.523853 0.000000 10.477523 9.362486 10.977131 2.581754 4.842516 3.613760 3.230097 3.727509 1.410306 2.476554 3.640653 6.117943 7.275335 0.000000 12.885798 11.618627 13.436154 3.634354 7.044305 2.579304 5.015389 5.666167 2.480962 1.409415 3.651346 8.158345 9.495986 2.912373 0.000000 4.224659 2.374168 3.750626 6.367120 2.961423 8.379363 4.917422 4.349447 7.412900 8.604876 7.084159 2.548791 1.412031 7.637747 9.860784 0.000000 2.413758 4.232308 3.761354 7.424942 3.674942 9.380402 6.097811 4.960262 8.248088 9.444050 8.219518 2.544792 1.414090 8.280230 10.566673 2.441651 0.000000 11.666580 10.734873 12.276766 3.779346 6.188267 4.166909 4.615296 5.048970 2.396901 2.786245 4.593175 7.406646 8.588107 1.408412 2.478243 9.008123 9.521205 0.000000 12.793553 11.766136 13.421627 4.182234 7.149748 3.771420 5.340098 5.866339 2.790589 2.393912 4.597417 8.314349 9.591849 2.478089 1.408638 10.010515 10.571896 1.427484 0.000000 1.410596 3.774645 2.472441 8.596945 4.831698 10.605414 7.202181 6.206641 9.451096 10.683738 9.398971 3.841608 2.446108 9.446896 11.823771 2.815192 1.410561 10.701582 11.802352 0.000000 3.758750 1.398522 2.462419 7.702147 4.318694 9.732905 6.234542 5.734613 8.730756 9.949695 8.426179 3.856974 2.461413 8.886252 11.196745 1.415972 2.838673 10.244511 11.300090 2.455118 0.000000 2.472563 2.508328 1.414419 8.729704 5.100944 10.779341 7.270740 6.543654 9.672162 10.921064 9.507678 4.373195 2.849345 9.717866 12.117853 2.457375 2.467126 11.028316 12.136940 1.425925 1.426427 0.000000 1.484583 5.463554 3.059061 10.913399 7.172605 12.834405 9.558414 8.478034 11.777492 12.964081 11.634926 6.002591 4.740604 11.784917 14.094949 5.081171 3.532593 13.004064 14.085258 2.450300 4.415829 3.091743 0.000000 5.397701 1.479315 2.839299 9.474740 6.536751 11.408046 8.046883 7.866734 10.592436 11.753477 10.063449 6.220086 4.909938 10.831569 13.046179 3.693161 5.206100 12.205930 13.225251 4.438965 2.495389 3.049717 5.522402 0.000000 3.121712 3.923204 1.486643 10.631905 7.037510 12.779752 9.157097 8.489047 11.426503 12.762926 11.547954 6.492576 5.017961 11.247214 13.870992 4.653918 4.375541 12.474592 13.708198 3.105165 3.485299 2.433329 3.518299 3.903824 0.000000 8.399656 6.088230 8.264709 2.119331 2.663852 3.980903 1.101903 2.181370 3.442663 4.378945 2.670737 3.794705 4.703232 4.247273 5.741151 4.562899 6.074177 5.608440 6.226568 7.085454 5.842531 7.002511 9.402590 7.442611 8.994798 0.000000 8.482366 6.479620 8.442444 2.106146 2.697299 4.277508 1.103887 2.201824 2.788477 4.087280 3.304342 4.163053 5.011649 3.025960 5.232916 4.981560 6.254709 4.411336 5.328821 7.251485 6.183086 7.223394 9.675287 7.923023 8.891854 1.779982 0.000000 7.655952 7.252272 8.492288 2.763239 2.177489 4.587388 2.200762 1.115642 3.077929 4.258540 3.833125 3.119745 4.441104 3.134072 5.241068 5.128576 5.367848 4.335116 5.238006 6.654920 6.467022 7.133867 8.886898 8.700605 8.921100 3.102458 2.582958 0.000000 7.521596 6.815995 8.242252 2.802396 2.094328 4.367580 2.184397 1.106276 3.725677 4.597739 3.341480 2.582366 4.038530 4.361745 5.812292 4.648934 5.117004 5.595414 6.207728 6.421893 6.063619 6.841113 8.545466 8.175870 8.951982 2.499704 3.103166 1.782904 0.000000 10.505367 8.395316 10.580107 2.172919 4.804946 2.180778 2.868853 3.755142 3.304199 3.312812 1.086485 5.641939 6.813079 4.657690 4.666858 6.839425 8.114220 5.669170 5.672958 9.243533 8.150882 9.282057 11.408966 9.644076 11.422373 2.583501 3.746704 4.354682 3.430719 0.000000 5.845319 4.987070 6.215016 4.213049 1.026466 6.383667 2.857054 2.105236 4.873527 6.209932 5.311735 2.101588 2.644021 4.796319 7.294044 3.036552 3.677956 6.104911 7.215856 4.705831 4.224004 4.929006 7.112659 6.449450 6.593554 3.224229 2.707606 2.463563 2.976310 5.527517 0.000000 4.879799 5.805172 6.236651 5.385288 2.172628 7.163750 4.326770 2.868699 6.086640 7.172185 6.152482 1.113899 2.160503 6.206157 8.234813 3.448732 2.608491 7.384101 8.298995 4.014915 4.618640 4.851416 5.982156 7.062165 6.810592 4.580660 4.743435 3.096282 2.849737 6.202793 2.594064 0.000000 5.525900 5.213342 6.266027 4.920365 2.100945 6.576184 3.835322 2.728975 5.965878 6.918832 5.399428 1.109498 2.172596 6.451050 8.160268 2.943436 3.177850 7.744165 8.497348 4.405302 4.254785 4.867374 6.370611 6.422794 7.156642 3.672605 4.482838 3.499510 2.360049 5.159885 2.975065 1.784631 0.000000 12.605724 10.827735 12.920598 3.200911 6.737404 1.021085 4.589065 5.402404 3.256230 2.175222 2.118108 7.651909 8.978385 4.560068 2.966685 9.174128 10.192835 4.950999 4.316801 11.421640 10.525029 11.590295 13.601985 12.129077 13.650729 4.778346 5.245972 5.520566 5.135961 2.573568 7.327150 7.964482 7.274036 0.000000 9.653241 8.626842 10.124421 2.941079 4.254135 4.461423 3.059519 3.393876 2.198401 3.478158 4.205278 5.567089 6.592410 1.093245 4.005566 6.946298 7.543197 2.184714 3.471492 8.648165 8.128753 8.904893 11.000164 10.101185 10.309000 4.112666 2.597796 2.763314 4.238498 5.113446 4.015328 5.657571 6.063014 5.453858 0.000000 13.843931 12.540426 14.407258 4.482362 7.993543 2.945115 5.925916 6.586493 3.481582 2.198039 4.219243 9.053229 10.422650 4.005867 1.093522 10.785299 11.502615 3.473011 2.186897 12.777674 12.135894 13.077085 15.020762 13.948954 14.887176 6.558671 6.216835 6.206117 6.616388 5.125577 8.305180 9.125189 8.969261 2.954799 5.099032 0.000000 5.318300 2.540826 4.617053 5.664139 2.742528 7.639159 4.227977 3.971225 6.794621 7.941718 6.313830 2.771592 2.185549 7.136175 9.239528 1.093676 3.440385 8.534782 9.472334 3.908655 2.158462 3.436715 6.143156 3.921232 5.522902 3.715907 4.298265 4.882163 4.296419 6.017960 2.935177 3.832664 2.978980 8.411469 6.520060 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6.701985 8.197780 9.242125 9.524682 5.123725 4.356262 2.510888 10.530260 11.432759 2.488124 0.000000 2.130758 5.714065 3.716609 10.746439 7.101756 12.556932 9.447800 8.325159 11.665700 12.776894 11.362246 5.803768 4.678443 11.783791 13.933452 5.112067 3.541614 13.014462 14.016342 2.765417 4.630026 3.500559 1.105994 5.799149 4.451371 9.244671 9.689556 8.780707 8.250322 11.072500 7.198575 5.767719 5.995492 13.269329 11.076272 14.812824 6.127257 3.629473 13.298422 14.967810 0.000000 2.066278 6.459911 3.861987 11.765002 8.009519 13.689786 10.429070 9.286710 12.558967 13.757142 12.525666 6.839233 5.644287 12.489585 14.839169 6.079912 4.340508 13.658446 14.765155 3.334548 5.423483 4.049968 1.100074 6.477263 3.980720 10.341975 10.521733 9.603672 9.367870 12.345809 7.894194 6.688580 7.258978 14.470869 11.680905 15.773890 7.158027 4.328728 13.806411 15.666205 1.806241 0.000000 2.144598 4.962368 2.366375 11.212087 7.496287 13.167963 9.808625 8.864610 12.137424 13.341408 11.919776 6.427272 5.036841 12.174305 14.515215 5.069910 4.020812 13.436070 14.530665 2.735375 4.141156 2.828768 1.103907 4.770096 2.964438 9.561514 9.873389 9.361508 8.977293 11.643554 7.410126 6.577873 6.771039 13.933627 11.372374 15.448842 6.078988 4.449987 13.662194 15.491937 1.811097 1.813191 0.000000 5.146564 2.138332 2.808188 9.815347 6.785163 11.679192 8.408360 8.102452 10.985478 12.100918 10.322091 6.247041 4.927235 11.299138 13.421429 3.860142 5.091386 12.687797 13.663691 4.279819 2.707655 3.024067 5.023857 1.104473 4.120736 7.771757 8.417125 8.961774 8.274544 9.834317 6.824272 7.041086 6.322069 12.358888 10.609441 14.295632 4.201931 6.105838 13.105561 14.716479 5.151162 6.007883 4.247223 0.000000 5.280997 2.140656 2.454895 10.188224 7.117275 12.197273 8.731500 8.501666 11.228538 12.449012 10.870762 6.803227 5.402382 11.348553 13.700431 4.294261 5.492559 12.693013 13.783757 4.524925 2.951397 3.111664 5.383966 1.100560 3.210257 8.217253 8.513124 9.251435 8.890200 10.521383 6.895698 7.555715 7.138413 12.960941 10.546433 14.640029 4.661570 6.527749 12.984944 14.796751 5.850820 6.223239 4.539296 1.796577 0.000000 6.482487 2.051556 3.926483 9.582305 6.985429 11.436716 8.207686 8.226087 10.736390 11.845280 10.094362 6.826008 5.644824 11.043556 13.153101 4.319623 6.120637 12.419902 13.389542 5.469766 3.328168 4.096474 6.603895 1.101184 4.901341 7.509810 8.062492 9.117781 8.539264 9.623170 6.931124 7.754157 6.949370 12.117046 10.361738 14.024636 4.283492 7.204112 12.835880 14.435373 6.832014 7.564795 5.837581 1.810634 1.812080 0.000000 3.798360 3.695493 2.135641 10.156287 6.709253 12.341532 8.685079 8.141604 10.894242 12.259099 11.133149 6.394770 4.989726 10.648412 13.335382 4.508578 4.573654 11.854804 13.119534 3.516423 3.423574 2.735162 4.462970 3.889224 1.105818 8.561159 8.303895 8.547035 8.721375 11.067337 6.149355 6.774818 7.142535 13.240145 9.679437 14.369855 5.254583 5.348434 11.906510 14.029098 5.351432 4.955216 3.996064 4.381863 3.179306 4.770411 0.000000 3.906766 4.544143 2.070751 11.658560 8.096858 13.801108 10.177364 9.552639 12.474722 13.808735 12.552653 7.541759 6.047338 12.302570 14.927681 5.601828 5.392790 13.531694 14.769585 4.060428 4.332191 3.327989 3.958087 4.179260 1.100352 9.968615 9.899198 10.008267 10.002466 12.392437 7.663629 7.875693 8.156885 14.661787 11.359855 15.942459 6.426015 6.088623 13.612637 15.695935 4.915573 4.276162 3.207249 4.348569 3.300750 5.101729 1.808803 0.000000 2.449173 4.684764 2.139985 10.717748 7.028385 12.859184 9.273090 8.447959 11.438284 12.778928 11.670794 6.377045 4.971275 11.194295 13.838145 4.920522 4.075902 12.373877 13.621484 2.839625 3.959709 2.713350 3.006302 4.834699 1.104216 9.214830 9.041514 8.772041 8.888428 11.602093 6.570447 6.514503 7.100312 13.743935 10.245757 14.859834 5.890728 4.587191 12.417662 14.516176 4.035334 3.269970 2.758391 4.942002 4.248029 5.873972 1.811957 1.811541 0.000000 C19H24N3O3(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 0 0 318.2215999999998 AuxInfo=1/0/N:23,24,25,19,18,15,14,8,7,17,16,12,11,13,10,9,20,21,22,5,6,4,1,2,3/E:(1,2)(10,11)(17,18)(23,24)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOONNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s4;s6s9;s4s6;s5;s12;s9;s10;s13;s13;s14;s15s18;s1s17;s2s16;s3s20s21;s1;s2;s3;s7;s7;s8;s8;s11;s5;s12;s12;s6;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5429948 0.0608517 0.0587319 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= 19701 NPrTT= 100278 LenC2= 14492 LenP2D= 44279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 277 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.28980549667 -1126.34525192482 -0.055446428144 -1126.40379865334 -0.058546728520 -1124.90491801906 1.498880634277 -1126.56705157098 -1.662133551921 -1126.59542426071 -0.028372689726 -1126.61693602988 -0.021511769172 -1126.61739491611 -0.000458886228 -1126.61757192527 -0.000177009157 -1126.61759986948 -0.000027944212 -1126.61760441193 -0.000004542453 -1126.61766696718 -0.000062555246 -1126.61767148390 -0.000004516724 -1126.61766951731 0.000001966592 -1126.61767193448 -0.000002417175 -1126.61767199416 -0.000000059675 -1126.61767199460 -0.000000000442 -1126.61767199470 -0.000000000096 -1126.61767199466 0.000000000034 -1126.61767199 19 1.121191970051e+03 -6.652339786895e+03 2.381572612708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.90D+02 1.29D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.08D+02 4.92D+00. 147 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.59D-01 7.02D-02. 147 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.84D-04 1.28D-03. 92 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.73D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D-12 9.69D-08. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.28D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.039 -8.491 211.007 -11.570 -15.524 181.067 571.016 -15.619 412.208 -39.547 -51.029 339.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5923.200S Fri May 5 12:40:00 2017 -18.84437 -18.84254 -18.83904 -14.24301 -14.23938 -14.08972 -10.16207 -10.11427 -10.10987 -10.08536 -10.06249 -10.06247 -10.05393 -10.05222 -10.05174 -10.02865 -10.02333 -10.02145 -10.01600 -9.99718 -9.99412 -9.99308 -9.98507 -9.96535 -9.96401 -1.13811 -1.02871 -1.02345 -1.01458 -1.00042 -0.93545 -0.93224 -0.85264 -0.84402 -0.83738 -0.83120 -0.77288 -0.74898 -0.74402 -0.73763 -0.72650 -0.70606 -0.69306 -0.67984 -0.67379 -0.66150 -0.66088 -0.62620 -0.61183 -0.60309 -0.59979 -0.59425 -0.58213 -0.55785 -0.55098 -0.54465 -0.54071 -0.53116 -0.52349 -0.52022 -0.50643 -0.50178 -0.49494 -0.47732 -0.47246 -0.47073 -0.46702 -0.46497 -0.46081 -0.45869 -0.45319 -0.44925 -0.44456 -0.43892 -0.43484 -0.43256 -0.42319 -0.40292 -0.40011 -0.38742 -0.37372 -0.36624 -0.36070 -0.35576 -0.34082 -0.32005 -0.30737 -0.27964 -0.27795 -0.26015 -0.24922 -0.22858 -0.17364 -0.17203 -0.10745 -0.10348 -0.09298 -0.06707 -0.06234 -0.05330 -0.04486 -0.04171 -0.03679 -0.02138 -0.01705 -0.00790 -0.00392 0.00029 0.00295 0.01170 0.01454 0.01918 0.02141 0.02820 0.03768 0.04388 0.05198 0.05248 0.05546 0.05859 0.06349 0.07401 0.07557 0.07851 0.08252 0.08391 0.08964 0.09677 0.10223 0.10509 0.11119 0.11843 0.12196 0.12397 0.12637 0.12749 0.13437 0.13527 0.13840 0.14631 0.15113 0.15191 0.15593 0.15709 0.16472 0.16882 0.17323 0.17982 0.18519 0.18827 0.19965 0.20334 0.20611 0.21271 0.21748 0.21865 0.22685 0.22788 0.22852 0.23274 0.23550 0.23876 0.24248 0.25010 0.25250 0.25493 0.26207 0.26583 0.27302 0.27646 0.27955 0.28185 0.28921 0.29304 0.29697 0.30252 0.30877 0.32371 0.32911 0.33496 0.34018 0.35073 0.35982 0.36374 0.37252 0.37593 0.38361 0.39411 0.39898 0.40852 0.41912 0.42443 0.44051 0.44502 0.45653 0.47230 0.47713 0.48162 0.48706 0.49966 0.51434 0.51969 0.53186 0.54633 0.56644 0.56878 0.57641 0.58689 0.62761 0.64213 0.65462 0.65539 0.67923 0.68418 0.69457 0.70859 0.72488 0.73410 0.74675 0.75792 0.76888 0.77731 0.77824 0.78243 0.79257 0.80828 0.80931 0.82277 0.83053 0.84024 0.85435 0.86182 0.86674 0.86968 0.91567 0.92144 0.93054 0.93796 0.95323 0.95680 0.96789 0.97269 0.98728 0.99423 1.00425 1.01607 1.02275 1.03068 1.03446 1.05192 1.05860 1.06453 1.08028 1.08152 1.08292 1.10098 1.10348 1.12007 1.12078 1.13546 1.13936 1.15261 1.19967 1.23124 1.26872 1.30648 1.32656 1.34258 1.35276 1.43063 1.65578 1.69816 1.72400 22.13669 22.23778 22.28256 22.37357 22.40019 22.42678 22.45744 22.46822 22.46874 22.48299 22.48776 22.49780 22.52013 22.52146 22.55813 22.60445 22.61884 22.64905 22.72806 31.29159 31.34037 31.39375 41.48221 41.50337 41.51739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O 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 H H -0.305279 -0.286655 -0.307138 -0.131605 -0.310022 -0.379701 -0.396159 -0.367557 0.289031 0.247172 -0.063949 -0.512311 0.531125 -0.298690 -0.299526 -0.523805 -0.641711 -0.201583 -0.183421 0.289298 0.259114 0.023015 -0.526925 -0.496799 -0.528334 0.256401 0.257253 0.226840 0.225551 0.312126 0.281253 0.220087 0.228136 0.373268 0.267178 0.269370 0.271345 0.262024 0.262099 0.264907 0.224404 0.237591 0.257098 0.224428 0.245797 0.230533 0.226674 0.237575 0.260476 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.305279 -0.286655 -0.307138 -0.131605 -0.028769 -0.006433 0.117495 0.084833 0.289031 0.247172 0.248177 -0.064088 0.531125 -0.031512 -0.030156 -0.252460 -0.379687 0.060517 0.081486 0.289298 0.259114 0.023015 0.192169 0.203958 0.196391 1.00000 7.61262020e+00 7.62457079e-01 -9.56772561e-01 3.71038780e+02 -8.49051765e+00 2.11006894e+02 -1.15703976e+01 -1.55244431e+01 1.81066879e+02 -11.1156 -0.0004 -0.0002 0.0012 1.3057 2.6723 6.2639 14.2353 21.5202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1908 14.2131 21.4175 34.1077 44.0169 55.9256 66.1166 76.2797 84.0146 101.6503 105.1034 141.1173 151.6790 158.6473 162.3722 173.3771 203.9467 218.2197 221.9414 229.1462 239.6968 255.4732 282.5193 292.0216 325.0521 350.2024 374.5494 391.2133 418.1955 446.6157 467.8537 474.5007 503.6810 537.1188 552.8479 568.0905 587.7357 589.3470 614.1032 632.8979 634.2945 661.4097 682.0869 729.6269 735.6024 755.1379 757.8867 760.7536 765.9301 789.8996 829.6307 863.8732 864.5045 867.4901 877.1943 882.9972 901.4182 935.6304 958.4887 960.3983 987.0183 1003.6360 1011.9799 1013.8447 1027.7700 1045.0067 1059.9649 1100.3893 1106.3060 1111.7708 1112.6343 1116.5332 1123.4157 1148.3480 1151.4247 1154.8380 1157.1592 1158.5529 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