Gaussian 09 GINC-KIMIK2121 CBGUSER 000115954 EM64L-G09RevD.01 29-Aug-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 290.21149999999983 0 1 AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27680.inp" -scrdir="/scratch/" chk=000115954.chk nprocshared=8 mem=21GB #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 000115954 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 22 22 22 23 23 23 17 22 19 23 6 7 10 8 9 11 20 21 8 24 25 9 26 27 28 29 30 31 12 32 33 13 14 15 16 20 35 21 36 17 34 18 37 19 19 38 39 40 41 42 43 44 45 46 1.3623 1.4263 1.3621 1.4262 1.4679 1.4682 1.4624 1.4661 1.4683 1.3994 1.352 1.3518 1.5307 1.0949 1.099 1.5304 1.0985 1.0969 1.0972 1.0976 1.0977 1.0961 1.5056 1.0979 1.0985 1.4044 1.4043 1.3878 1.3879 1.3855 1.0851 1.3855 1.0856 1.3947 1.087 1.3948 1.0862 1.395 1.3949 1.0866 1.0851 1.085 1.0945 1.0946 1.0934 1.0935 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 6 6 7 8 8 9 20 3 3 3 8 8 24 3 3 3 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 3 3 3 12 12 32 4 4 13 10 10 15 11 11 20 11 11 21 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 5 5 13 5 5 14 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 22 23 7 10 10 9 11 11 21 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 16 16 20 35 35 21 36 36 17 34 34 18 37 37 15 19 19 19 38 38 17 18 18 13 39 39 14 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.0217 117.03 109.8896 110.5431 110.5261 115.6364 119.7303 118.0277 116.3641 111.0712 112.6376 110.4275 106.3811 109.2154 106.9186 111.0211 110.7442 109.9885 109.481 108.174 107.3255 110.5485 110.5915 109.877 108.0778 109.6841 108.005 110.5297 109.1716 111.6612 110.1403 108.1228 107.1537 111.8729 109.9759 110.4387 107.2214 110.2913 106.8666 121.117 121.074 117.809 119.5027 119.4879 121.0094 118.8748 122.0522 119.0686 118.8631 121.3175 119.8152 119.5034 121.2936 119.1969 119.4968 121.2102 119.2929 119.4716 120.5346 119.9937 119.9957 119.6058 120.3985 120.558 119.4411 120.001 124.0356 115.1599 120.8043 124.0534 115.1644 120.782 110.6087 110.5044 108.2586 110.0876 108.6529 108.6655 108.259 110.6222 110.5089 108.6375 108.6566 110.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 23 23 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 20 20 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 4 4 14 14 4 4 13 13 10 10 16 16 10 10 15 15 11 11 35 35 11 11 36 36 12 12 34 34 12 12 37 37 1 1 15 15 16 16 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 20 20 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 41 42 43 17 18 44 45 46 8 24 25 8 24 25 9 26 27 9 26 27 12 32 33 12 32 33 6 28 29 6 28 29 7 30 31 7 30 31 13 14 13 14 13 39 14 40 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 15 16 15 16 15 16 20 35 20 35 21 36 21 36 17 34 17 34 18 37 18 37 5 39 5 39 5 40 5 40 1 19 1 19 19 38 19 38 2 18 2 18 2 17 2 17 89.938 -90.0067 60.9601 -61.2069 179.8994 -90.0023 90.026 179.5866 60.6581 -61.5277 -60.0152 -179.2337 61.3085 177.7239 58.5054 -60.9524 60.0445 -61.7981 179.7368 -177.6846 60.4729 -57.9923 -59.9939 -179.0312 63.2638 178.1191 59.0818 -58.6232 -49.5936 -169.2531 71.6067 159.4465 39.787 -79.3531 49.6411 -71.6548 170.0466 -158.8831 79.8209 -38.4777 29.9929 -150.0322 -120.2858 59.6891 -0.0193 179.8216 -0.0009 179.8294 53.7729 174.9352 -67.5418 176.6743 -62.1634 55.3596 -68.2588 52.9035 170.4265 -53.8158 66.9044 -176.3149 68.7611 -170.5187 -53.738 -174.5853 -53.865 62.9156 -45.0514 134.9948 75.6015 -104.3522 -168.3924 11.6538 179.9613 0.7248 -0.0145 -179.2509 -179.9795 0.7681 -0.0038 -179.2561 -179.958 -0.862 -0.005 179.091 179.9592 0.0154 0.0061 -179.9376 0.0273 -179.805 179.2869 -0.5454 0.0121 -179.8092 179.2759 -0.5454 -179.9396 0.0054 0.9453 -179.1097 -0.0077 179.962 179.9371 -0.0932 -0.0341 179.9374 -179.9785 -0.0071 179.98 0.0082 0.0105 -179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13931 LenP2D= 43371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.27D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00170 0.00644 0.00653 0.00811 0.00935 0.01085 0.01305 0.01316 0.01588 0.01623 0.02036 0.02086 0.02118 0.02137 0.02159 0.02163 0.02179 0.02188 0.02199 0.02211 0.02228 0.02255 0.02296 0.02308 0.02321 0.02424 0.02779 0.03058 0.03399 0.04292 0.04548 0.04775 0.04903 0.05458 0.05687 0.06113 0.06144 0.06576 0.08012 0.08937 0.09008 0.09095 0.09249 0.09317 0.10019 0.10041 0.10194 0.10296 0.10747 0.10789 0.12617 0.13338 0.14227 0.14990 0.15784 0.15933 0.15980 0.16001 0.16003 0.16006 0.16014 0.16045 0.16082 0.16109 0.16180 0.16370 0.16949 0.17713 0.21182 0.21929 0.22068 0.22466 0.22876 0.23000 0.23307 0.23708 0.23939 0.24682 0.24719 0.24989 0.26000 0.28078 0.28727 0.29580 0.30794 0.32656 0.33209 0.33799 0.33847 0.33919 0.33924 0.33976 0.33979 0.34035 0.34106 0.34187 0.34279 0.34288 0.34313 0.34322 0.34418 0.34537 0.34724 0.35157 0.35186 0.35223 0.35323 0.35378 0.35396 0.35424 0.35490 0.35959 0.36403 0.38382 0.41532 0.41641 0.42546 0.43266 0.43654 0.45219 0.45909 0.46591 0.47422 0.47815 0.48433 0.49708 0.50572 0.52409 0.53022 0.53879 0.54733 RFO step: Lambda=-6.88390819D-09. 1 2 3 0.00331092 0.00000814 0.00000000 0.00000482 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.67628 2.79986 2.67493 2.80100 2.79564 2.79397 2.80125 2.79714 2.79847 2.65204 2.58503 2.58667 2.90595 2.08669 2.11712 2.90595 2.11746 2.08979 2.08155 2.10238 2.10210 2.07965 2.88291 2.09579 2.11613 2.70830 2.70822 2.67584 2.67623 2.66034 2.06408 2.65889 2.06449 2.66243 2.06837 2.66966 2.07230 2.69608 2.66527 2.06884 2.07279 2.07268 2.08802 2.09144 2.07989 2.07991 2.08786 2.09106 2.00089 1.99975 1.90837 1.97309 1.97299 1.98357 2.10476 2.10995 2.00529 1.93605 1.90229 1.93727 1.89873 1.90451 1.88386 1.92733 1.94844 1.90396 1.90276 1.89519 1.88495 1.94905 1.91095 1.92759 1.87945 1.90564 1.88962 1.95071 1.91938 1.91769 1.89962 1.88783 1.88723 1.97399 1.86444 1.95512 1.90395 1.90398 1.85782 2.13495 2.13636 2.01169 2.10209 2.10579 2.07478 2.09497 2.12867 2.05948 2.09515 2.12955 2.05846 2.11006 2.09262 2.08029 2.10431 2.09107 2.08773 2.06254 2.12731 2.09241 2.10185 2.12007 2.06126 2.13416 2.06658 2.08148 2.17946 2.01813 2.08556 2.17955 2.01782 2.08581 1.93863 1.92008 1.84014 1.91604 1.93056 1.91723 1.83964 1.93785 1.92021 1.93080 1.91818 1.91602 2.06643 -1.12159 0.99636 -1.12875 3.08820 -1.12423 2.06520 3.09840 1.00700 -1.11764 -1.05275 3.14029 1.06772 3.01589 0.92575 -1.14682 1.05712 -1.06273 3.13864 -3.01146 1.15187 -0.92994 -1.22771 2.96060 0.93273 2.87556 0.78068 -1.24719 -0.85681 -2.93670 1.26730 2.71217 0.63228 -1.44690 0.86675 -1.24516 2.96265 -2.70364 1.46764 -0.60774 -0.14230 3.02083 -2.82557 0.33756 -0.00376 3.12902 0.00465 -3.13415 0.94803 3.04650 -1.18870 3.04030 -1.14442 0.90357 -1.19155 0.90691 2.95490 -0.96321 1.16014 -3.07652 1.18350 -2.97634 -0.92982 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0.00015 0.00012 0.00008 0.00016 0.00013 0.00003 0.00009 0.00005 0.00001 0.00008 0.00004 0.00000 0.00006 0.00002 -0.00023 -0.00021 -0.00029 -0.00027 -0.00024 -0.00022 -0.00001 -0.00011 -0.00007 -0.00017 -0.00008 -0.00013 -0.00002 -0.00006 0.00005 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00013 -0.00009 0.00023 0.00001 0.00007 -0.00002 0.00011 0.00002 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00009 0.00004 0.00014 0.00013 -0.00002 0.00001 0.00003 -0.00004 -0.00010 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00006 -0.00006 -0.00001 -0.00002 0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00009 -0.00022 0.00025 0.00000 -0.00031 -0.00005 -0.00012 0.00003 -0.00004 -0.00001 0.00010 0.00005 0.00022 -0.00013 0.00004 -0.00002 -0.00009 -0.00002 0.00024 0.00013 -0.00021 -0.00001 -0.00006 -0.00010 0.00012 0.00023 -0.00023 0.00018 -0.00039 0.00008 -0.00004 -0.00008 -0.00004 0.00003 0.00008 0.00005 0.00009 0.00001 -0.00010 -0.00005 0.00005 0.00000 0.00005 0.00011 -0.00016 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00011 0.00006 -0.00045 -0.00048 -0.00046 0.00017 0.00014 -0.00080 -0.00079 -0.00084 -0.00041 -0.00034 -0.00040 0.00016 0.00023 0.00018 0.00032 0.00028 0.00036 -0.00018 -0.00022 -0.00014 0.00006 0.00009 0.00011 0.00067 0.00071 0.00072 0.00083 0.00060 0.00077 0.00107 0.00084 0.00101 -0.00117 -0.00164 -0.00174 -0.00133 -0.00179 -0.00189 -0.00557 -0.00576 -0.00546 -0.00564 -0.00013 0.00012 0.00004 0.00034 -0.00003 0.00027 0.00012 -0.00008 0.00022 0.00007 0.00003 0.00033 0.00018 0.00046 0.00095 0.00093 0.00043 0.00092 0.00090 0.00034 0.00083 0.00081 -0.00074 -0.00075 -0.00085 -0.00085 -0.00072 -0.00072 0.00000 -0.00058 0.00017 -0.00040 -0.00007 -0.00076 -0.00025 -0.00094 0.00002 0.00009 0.00002 0.00009 -0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00023 0.00057 0.00032 0.00016 -0.00016 0.00082 0.00050 0.00001 0.00005 -0.00006 -0.00002 -0.00001 0.00004 -0.00006 -0.00001 -0.00008 -0.00005 -0.00012 -0.00010 0.00010 0.00008 0.00006 0.00003 2.67632 2.79983 2.67498 2.80098 2.79573 2.79401 2.80139 2.79727 2.79845 2.65204 2.58505 2.58663 2.90585 2.08668 2.11710 2.90594 2.11745 2.08978 2.08150 2.10235 2.10209 2.07971 2.88285 2.09578 2.11611 2.70832 2.70827 2.67586 2.67621 2.66030 2.06407 2.65891 2.06446 2.66241 2.06837 2.66967 2.07229 2.69607 2.66527 2.06883 2.07279 2.07268 2.08801 2.09144 2.07989 2.07992 2.08786 2.09106 2.00089 1.99976 1.90810 1.97300 1.97277 1.98382 2.10476 2.10963 2.00523 1.93593 1.90232 1.93723 1.89872 1.90462 1.88391 1.92755 1.94832 1.90400 1.90274 1.89510 1.88493 1.94929 1.91108 1.92737 1.87944 1.90559 1.88952 1.95083 1.91961 1.91746 1.89980 1.88744 1.88731 1.97395 1.86436 1.95508 1.90398 1.90406 1.85787 2.13503 2.13637 2.01160 2.10204 2.10584 2.07478 2.09501 2.12878 2.05932 2.09519 2.12958 2.05839 2.11006 2.09263 2.08028 2.10430 2.09106 2.08774 2.06251 2.12735 2.09240 2.10184 2.12006 2.06127 2.13420 2.06652 2.08149 2.17949 2.01814 2.08553 2.17957 2.01782 2.08579 1.93866 1.92007 1.84017 1.91606 1.93053 1.91720 1.83967 1.93788 1.92019 1.93076 1.91815 1.91605 2.06654 -1.12153 0.99591 -1.12923 3.08774 -1.12406 2.06535 3.09760 1.00621 -1.11847 -1.05316 3.13995 1.06733 3.01605 0.92598 -1.14664 1.05744 -1.06245 3.13900 -3.01163 1.15166 -0.93007 -1.22765 2.96069 0.93283 2.87623 0.78139 -1.24647 -0.85598 -2.93610 1.26807 2.71324 0.63312 -1.44589 0.86558 -1.24680 2.96091 -2.70497 1.46585 -0.60963 -0.14787 3.01507 -2.83102 0.33191 -0.00389 3.12914 0.00468 -3.13381 0.94800 3.04677 -1.18858 3.04023 -1.14419 0.90364 -1.19152 0.90725 2.95509 -0.96275 1.16109 -3.07559 1.18393 -2.97542 -0.92892 -3.04969 -0.92586 1.12065 -0.68694 2.49001 1.38508 -1.72115 -2.87518 0.30177 -3.09753 0.05668 0.02413 -3.10484 3.09823 -0.03667 -0.02342 3.12487 -3.09412 0.07007 0.01274 -3.10626 3.06930 -0.05855 -0.03748 3.11786 -0.01122 3.13925 3.11825 -0.01447 0.00965 -3.13515 -3.13837 0.00001 3.12997 0.03389 -0.03406 -3.13014 0.01533 -3.12020 -3.13998 0.00767 0.03964 3.13302 3.13398 -0.05583 3.12673 0.03148 -0.02072 -3.11598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.018646 0.003311 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.969730e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 21 22 22 22 23 23 23 17 22 19 23 6 7 10 8 9 11 20 21 8 24 25 9 26 27 28 29 30 31 12 32 33 13 14 15 16 20 35 21 36 17 34 18 37 19 19 38 39 40 41 42 43 44 45 46 1.4162 1.4816 1.4155 1.4822 1.4794 1.4785 1.4824 1.4802 1.4809 1.4034 1.3679 1.3688 1.5378 1.1042 1.1203 1.5378 1.1205 1.1059 1.1015 1.1125 1.1124 1.1005 1.5256 1.109 1.1198 1.4332 1.4331 1.416 1.4162 1.4078 1.0923 1.407 1.0925 1.4089 1.0945 1.4127 1.0966 1.4267 1.4104 1.0948 1.0969 1.0968 1.1049 1.1067 1.1006 1.1006 1.1048 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 19 6 6 7 8 8 9 20 3 3 3 8 8 24 3 3 3 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 3 3 3 12 12 32 4 4 13 10 10 15 11 11 20 11 11 21 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 5 5 13 5 5 14 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 22 23 7 10 10 9 11 11 21 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 14 14 15 16 16 20 35 35 21 36 36 17 34 34 18 37 37 15 19 19 19 38 38 17 18 18 13 39 39 14 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.6425 114.5773 109.3414 113.0498 113.0441 113.6503 120.594 120.891 114.8944 110.9274 108.9931 110.9976 108.7894 109.1206 107.9372 110.428 111.6377 109.0886 109.0204 108.5866 107.9998 111.6724 109.4893 110.4425 107.6845 109.1852 108.2673 111.7673 109.9723 109.8755 108.8401 108.1647 108.1301 113.1012 106.8246 112.0203 109.0883 109.09 106.445 122.3234 122.4046 115.2616 120.4407 120.6531 118.8759 120.0327 121.9637 117.9994 120.0433 122.0141 117.9413 120.8973 119.8983 119.192 120.5681 119.8093 119.618 118.1748 121.8856 119.8862 120.4269 121.4708 118.1015 122.2782 118.406 119.2599 124.8738 115.6304 119.4939 124.8789 115.6126 119.5082 111.0751 110.0124 105.4324 109.7812 110.613 109.8492 105.4034 111.0306 110.0199 110.6266 109.9035 109.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 17 17 17 23 23 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 20 20 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 4 4 14 14 4 4 13 13 10 10 16 16 10 10 15 15 11 11 35 35 11 11 36 36 12 12 34 34 12 12 37 37 1 1 15 15 16 16 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 20 20 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 19 41 42 43 17 18 44 45 46 8 24 25 8 24 25 9 26 27 9 26 27 12 32 33 12 32 33 6 28 29 6 28 29 7 30 31 7 30 31 13 14 13 14 13 39 14 40 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 15 16 15 16 15 16 20 35 20 35 21 36 21 36 17 34 17 34 18 37 18 37 5 39 5 39 5 40 5 40 1 19 1 19 19 38 19 38 2 18 2 18 2 17 2 118.3979 -64.2625 57.0871 -64.6724 176.9407 -64.4138 118.3275 177.5255 57.697 -64.0359 -60.3179 179.9255 61.1761 172.7979 53.0413 -65.7081 60.5688 -60.8902 179.831 -172.5437 65.9973 -53.2815 -70.3424 169.6298 53.4414 164.7576 44.7299 -71.4585 -49.0914 -168.2606 72.6112 155.3961 36.2269 -82.9013 49.6611 -71.3424 169.7473 -154.907 84.0895 -34.8208 -8.1531 173.0806 -161.8932 19.3405 -0.2155 179.2799 0.2661 -179.5738 54.3183 174.5515 -68.1075 174.1965 -65.5703 51.7707 -68.2708 51.9624 169.3034 -55.1878 66.4709 -176.2718 67.8095 -170.5318 -53.2745 -174.7539 -53.0951 64.1621 -39.3164 142.7097 79.408 -98.5659 -164.6944 17.3317 -177.4754 3.2805 1.3729 -177.8713 177.5199 -2.0571 -1.3273 179.0956 -177.2811 4.0094 0.7285 -177.981 175.8605 -3.355 -2.1447 178.6398 -0.6436 179.8791 178.6301 -0.8472 0.5437 -179.6221 -179.8623 -0.028 179.3336 1.9391 -1.9479 -179.3425 0.8786 -178.7769 -179.9045 0.4401 2.2756 179.5117 179.5707 -3.1932 179.1426 1.7991 -1.1905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779645 0.000000 5.100005 6.337580 0.000000 7.123820 8.556874 2.856379 0.000000 10.735127 12.311385 7.071259 4.221922 0.000000 5.236980 6.228139 1.467879 2.463341 6.490453 0.000000 6.489676 7.770712 1.468156 2.464588 6.466508 2.403435 0.000000 5.944333 7.286717 2.472522 1.466136 5.110496 1.530704 2.883384 0.000000 7.106310 8.683144 2.471756 1.468319 5.079638 2.882652 1.530403 2.483612 0.000000 4.881292 5.643241 1.462442 4.233661 8.452458 2.408319 2.408300 3.772606 3.771855 0.000000 8.256720 9.758890 4.251902 1.399399 2.822524 3.750842 3.737975 2.478473 2.458726 5.631509 0.000000 3.644729 4.137620 2.458917 5.141024 9.303719 2.892142 3.758343 4.284324 4.929552 1.505627 6.512264 0.000000 8.331263 9.970771 5.084588 2.441693 2.417510 4.424253 4.849043 2.924089 3.552767 6.506889 1.404378 7.162937 0.000000 9.538214 10.947947 5.153764 2.441124 2.417566 4.778406 4.311788 3.721673 3.077778 6.430941 1.404320 7.486758 2.405109 0.000000 2.381323 3.663812 2.908386 5.375187 9.388200 3.309001 4.303962 4.377501 5.194150 2.500149 6.676748 1.387759 7.100612 7.808708 0.000000 4.151997 3.655070 3.618381 6.132326 10.228576 3.744564 4.816088 5.216099 6.056374 2.500073 7.474468 1.387891 8.139918 8.389547 2.415914 0.000000 1.362293 2.394486 4.246376 6.536789 10.397263 4.390991 5.673561 5.379517 6.501203 3.781837 7.774702 2.403653 8.042815 8.974837 1.394726 2.789744 0.000000 3.664020 2.380983 4.760931 7.172425 11.162022 4.727956 6.071318 6.081560 7.208858 3.781826 8.469728 2.403747 8.973758 9.484611 2.789706 1.394796 2.416148 0.000000 2.394344 1.362136 5.013612 7.348924 11.239757 4.998359 6.431074 6.152387 7.400092 4.281154 8.603873 2.775528 8.929943 9.748891 2.415893 2.415911 1.394996 1.394917 0.000000 9.636956 11.287062 6.435768 3.692647 1.351962 5.770697 6.078783 4.284612 4.704644 7.854750 2.402335 8.541728 1.385527 2.728749 8.480099 9.495160 9.397284 10.322651 10.277844 0.000000 10.652350 12.121130 6.488072 3.692187 1.351788 6.034295 5.678911 4.839417 4.373253 7.794719 2.402149 8.802923 2.728474 1.385539 9.055167 9.700388 10.171469 10.749983 10.965603 2.297451 0.000000 1.426267 3.404972 5.502292 7.020457 10.254777 5.320992 6.888342 5.729718 7.251874 5.591675 7.990818 4.445789 7.839166 9.345209 3.218137 4.964662 2.378149 4.466321 3.232879 9.065517 10.339471 0.000000 3.404975 1.426179 7.257595 9.667632 13.523267 7.360253 8.640005 8.469010 9.636736 6.418450 10.915448 4.951750 11.171634 12.086869 4.466731 4.456281 3.233068 3.218531 2.378045 12.507360 13.295351 4.276142 0.000000 4.426340 5.282337 2.142566 3.377752 7.186819 1.094871 3.379845 2.118278 3.879276 2.687482 4.560226 2.550065 4.989143 5.692715 2.758410 3.264715 3.591379 3.993480 4.131352 6.331350 6.874825 4.421129 6.489815 0.000000 6.046372 6.639624 2.118637 2.774895 6.599454 1.099023 2.669901 2.158298 3.282713 2.675454 3.953823 3.283271 4.787204 4.748386 4.032406 3.808069 5.056838 4.879833 5.417426 6.041223 6.011713 6.168909 7.787893 1.762650 0.000000 7.187571 8.141220 2.122429 2.783484 6.581281 2.678450 1.098514 3.291914 2.161062 2.676069 3.948124 4.086960 5.199067 4.271343 4.904006 4.891824 6.232334 6.222800 6.795580 6.350201 5.650810 7.598828 9.037875 3.693966 2.473107 0.000000 6.706712 8.084572 2.111783 3.395615 7.180679 3.361669 1.096891 3.876995 2.143008 2.644236 4.566342 4.040584 5.663805 5.025718 4.537403 5.142685 5.931795 6.406760 6.739173 6.846947 6.353398 7.268398 8.802481 4.227986 3.674352 1.768494 0.000000 6.400764 7.505359 3.400764 2.117779 4.927878 2.142260 3.835797 1.097217 3.415510 4.545583 2.663766 4.892222 2.839563 3.848604 5.016707 5.620380 5.844413 6.370184 6.470268 4.066569 4.793912 6.008937 8.783112 2.433178 2.417638 4.037608 4.881253 0.000000 5.406428 7.093757 2.785454 2.109199 5.346119 2.163277 3.366953 1.097649 2.842415 4.106702 2.914872 4.420217 2.973356 4.280682 4.164733 5.484110 5.077257 6.205674 6.030136 4.335383 5.277663 5.077986 8.238713 2.412044 3.062302 4.032373 4.186963 1.775740 0.000000 6.789951 8.668802 2.785937 2.102261 5.303801 3.361735 2.168856 2.833111 1.097697 4.109550 2.886222 5.116492 3.645476 3.660221 5.104644 6.375442 6.373180 7.430226 7.429298 4.784790 4.795613 6.909760 9.562223 4.188950 4.021202 3.068280 2.438485 3.838624 2.757300 0.000000 8.161595 9.703611 3.400460 2.132033 4.883743 3.843146 2.141770 3.423998 1.096112 4.545207 2.645143 5.832931 3.877038 2.733923 6.195848 6.906674 7.531476 8.126401 8.399391 4.797945 3.975151 8.340601 10.628566 4.888520 4.040656 2.426689 2.466214 4.224570 3.851071 1.765257 0.000000 5.152681 6.059916 2.107394 4.836130 9.011202 3.365255 2.651514 4.575241 4.060544 1.097886 6.213065 2.109753 7.132821 6.933314 2.872154 3.083296 4.147975 4.296936 4.723677 8.461732 8.301813 6.040332 6.626896 3.695135 3.683387 3.024328 2.411304 5.455657 4.796312 4.255195 4.710516 0.000000 5.753840 6.109473 2.113626 4.455746 8.579505 2.692733 2.655136 4.116761 4.091064 1.098495 5.807002 2.149591 6.806152 6.439569 3.400478 2.585836 4.547289 3.975049 4.774608 8.103818 7.812308 6.434168 6.905431 3.074855 2.490442 2.449515 2.984082 4.743082 4.688214 4.666752 4.710373 1.764053 0.000000 2.606094 4.537232 2.690768 4.951490 8.858610 3.294923 3.966536 4.073883 4.650250 2.720785 6.200921 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AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931111 0.000000 5.180376 6.548749 0.000000 7.167571 8.924561 2.900162 0.000000 10.886691 12.848916 7.212585 4.312560 0.000000 5.528760 6.722023 1.479388 2.497364 6.586143 0.000000 6.470690 7.954494 1.478505 2.499346 6.592339 2.413174 0.000000 6.097249 7.713360 2.485649 1.480183 5.226049 1.537761 2.892529 0.000000 6.973991 8.828133 2.477459 1.480886 5.237424 2.885189 1.537765 2.478429 0.000000 4.975376 5.786141 1.482356 4.329770 8.631876 2.470467 2.469649 3.823355 3.817333 0.000000 8.301963 10.161200 4.303001 1.403397 2.909676 3.777738 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2.485110 1.415514 5.162613 7.636926 11.674154 5.415030 6.557544 6.488897 7.485988 4.371330 8.917576 2.847294 9.328217 10.076919 2.454309 2.450141 1.426704 1.410402 0.000000 9.972200 11.832224 6.576489 3.757830 1.367937 5.748731 6.217085 4.336350 4.958298 7.985255 2.460785 8.749682 1.407791 2.750605 8.724482 9.786243 9.731566 10.714968 10.711027 0.000000 10.577223 12.582153 6.580071 3.757792 1.368808 6.200906 5.741913 4.963084 4.362596 7.977187 2.460218 9.026453 2.750436 1.407026 9.093050 10.181802 10.283027 11.273686 11.338085 2.306791 0.000000 1.481623 3.112024 6.031350 7.664203 11.071533 6.046174 7.382272 6.441239 7.730660 5.977566 8.671664 4.707416 8.802588 9.867052 3.497531 5.056057 2.439406 4.401447 3.104036 10.040921 10.942414 0.000000 3.115957 1.482226 7.329009 9.773612 13.725087 7.721176 8.649611 8.659918 9.509733 6.546884 11.021179 5.077877 11.421079 12.135785 4.407771 4.701831 3.110219 3.499848 2.438435 12.772420 13.384833 3.501242 0.000000 4.819960 5.817534 2.114527 3.435119 7.332531 1.104230 3.372121 2.162840 3.882053 2.662789 4.625095 2.707078 4.968039 5.902000 3.006688 3.501238 3.963956 4.369707 4.582738 6.362102 7.081082 5.189316 6.908304 0.000000 6.461828 7.316495 2.152097 2.818453 6.641310 1.120331 2.693053 2.179101 3.303428 2.799698 3.966036 3.615861 4.516528 5.074371 4.350159 4.312711 5.499198 5.484797 6.009084 5.842079 6.262852 6.960556 8.398854 1.799016 0.000000 7.315506 8.506030 2.159464 2.815312 6.638564 2.700185 1.120514 3.307148 2.177934 2.810711 3.960759 4.276254 5.134435 4.437734 5.027799 5.231905 6.413579 6.580574 7.096315 6.309888 5.784042 8.189060 9.294790 3.708852 2.493180 0.000000 6.553688 8.088391 2.116206 3.436851 7.340122 3.374571 1.105868 3.891672 2.161419 2.665822 4.626581 4.001479 5.904023 4.971617 4.433388 5.189091 5.827745 6.422145 6.699780 7.086951 6.368160 7.630465 8.617487 4.209534 3.703419 1.801199 0.000000 6.688235 8.106815 3.414919 2.119478 4.990656 2.146424 3.842506 1.101509 3.411561 4.608980 2.660324 5.091840 2.563560 4.080148 5.201581 5.981228 6.164586 6.856577 6.958355 3.915693 4.992904 6.826582 9.168692 2.500173 2.422292 4.042158 4.895604 0.000000 5.415649 7.341319 2.800756 2.139856 5.536594 2.174133 3.391195 1.112532 2.854311 4.120699 2.984428 4.448844 3.277281 4.257605 4.153491 5.606262 5.128383 6.380577 6.196316 4.620942 5.327580 5.693138 8.190948 2.437344 3.092698 4.068180 4.212667 1.794239 0.000000 6.475188 8.615573 2.772383 2.134423 5.557952 3.360582 2.169543 2.837180 1.112386 4.095663 2.991236 5.023067 4.182794 3.397574 4.892587 6.385465 6.160700 7.410923 7.329540 5.281219 4.712820 7.254744 9.167744 4.176237 4.045381 3.089997 2.437593 3.851185 2.768236 0.000000 8.007131 9.852552 3.413153 2.124211 5.006249 3.847716 2.151975 3.415827 1.100506 4.611526 2.666173 5.878517 4.095067 2.560545 6.124151 7.102360 7.485145 8.312879 8.493125 5.011647 3.921698 8.805599 10.501286 4.896444 4.058266 2.436281 2.494893 4.212875 3.862838 1.791756 0.000000 5.292474 6.200763 2.092615 4.825090 9.085385 3.391123 2.569093 4.577508 3.983891 1.109042 6.203844 2.159618 7.238112 6.889975 2.984613 3.126772 4.258536 4.353178 4.814540 8.571903 8.293339 6.474889 6.746212 3.705299 3.720282 2.975361 2.281855 5.470703 4.807946 4.156116 4.624649 0.000000 5.854829 6.245687 2.167046 4.651008 8.836425 2.721177 2.861049 4.191243 4.283723 1.119807 6.001021 2.167666 6.847144 6.859219 3.451136 2.640997 4.618081 4.049298 4.864009 8.192161 8.201282 6.764038 7.125347 2.950194 2.585410 2.749813 3.177563 4.802856 4.720126 4.795836 4.955826 1.785246 0.000000 2.628071 4.649422 2.665001 4.826206 8.844297 3.359937 3.857984 4.004749 4.430594 2.760050 6.078587 2.179022 6.728509 7.066294 1.094537 3.433477 2.165011 3.913353 3.442193 8.079111 8.348466 3.693148 5.144996 3.062277 4.343540 4.757906 3.956373 4.849107 3.516343 4.027524 5.438852 3.063284 3.809690 0.000000 8.116032 9.796403 5.089300 2.774582 3.414428 4.019793 5.168186 2.625206 4.210840 6.422471 2.214591 6.960954 1.092263 3.437871 6.909647 7.913634 7.818713 8.741168 8.720020 2.149112 3.839446 8.107497 10.806850 4.419937 4.234055 5.363148 6.158280 1.955824 2.892384 4.527393 4.714583 7.173993 6.655143 6.386269 0.000000 9.471908 11.442878 5.100501 2.776674 3.414522 5.142051 3.987982 4.243241 2.682554 6.404128 2.215260 7.606445 3.438575 1.092480 7.767832 8.812957 9.069995 9.991430 10.121752 3.839940 2.147964 10.095923 12.142930 6.159630 5.250787 4.076831 4.421131 4.699601 4.670477 3.125175 1.927057 6.522970 6.673624 7.023282 4.390146 0.000000 5.335678 4.600867 4.054781 6.671177 10.838192 4.314080 5.125995 5.826846 6.464159 2.763581 8.016484 2.179961 8.637532 9.039046 3.434908 1.096612 3.920092 2.174772 3.439484 10.018944 10.350421 6.118238 5.589722 3.893767 4.281634 5.134456 5.345442 6.254717 6.137944 6.797839 7.254100 3.301511 2.391704 4.343810 8.209275 8.955850 0.000000 4.634881 2.614533 5.872868 8.455912 12.554073 6.014084 7.173412 7.351050 8.346158 4.746201 9.770947 3.456839 10.200129 10.924312 3.913489 2.192991 3.430360 1.094782 2.154626 11.590561 12.202565 5.124762 3.683458 5.232998 6.236632 7.404894 7.355042 7.693825 7.361288 8.448337 9.267629 5.222070 4.754003 5.007835 9.590841 10.941425 2.526319 0.000000 10.411868 12.208526 7.353440 4.648679 2.091044 6.390693 7.136759 4.981142 5.933449 8.734349 3.452962 9.382762 2.169214 3.847308 9.313180 10.354321 10.221168 11.201146 11.161656 1.096873 3.290118 10.330463 13.194547 6.869752 6.474628 7.227025 8.047799 4.380490 5.196132 6.221548 6.066384 9.397692 8.922978 8.708421 2.460653 4.935937 10.603462 12.041507 0.000000 11.442492 13.497489 7.359683 4.648937 2.091564 7.114102 6.376681 5.945962 5.017457 8.721220 3.452461 9.845926 3.847099 2.168633 9.931406 11.022555 11.156119 12.152735 12.231310 3.289792 1.096814 11.872923 14.251389 8.041868 7.149724 6.381481 6.876685 6.044700 6.302876 5.334458 4.381897 8.934748 8.937688 9.157855 4.935374 2.459183 11.163984 13.089360 4.170618 0.000000 2.143232 2.416981 6.625446 8.404121 11.873734 6.569732 8.039847 7.112153 8.513966 6.388273 9.446329 4.989354 9.538596 10.689022 3.974248 5.026760 2.715861 4.114383 2.833322 10.793860 11.775417 1.104930 2.947641 5.619117 7.378130 8.758914 8.309303 7.414721 6.467330 8.128928 9.597664 6.928934 7.052681 4.418566 8.784124 10.931717 6.037664 4.633942 11.044141 12.730656 0.000000 2.131296 3.774483 5.599350 6.925739 10.163373 5.391698 6.947918 5.638719 7.168239 5.752279 7.853867 4.615675 7.869906 9.102671 3.482250 5.072151 2.756794 4.620820 3.522343 9.082915 10.120205 1.106743 4.441434 4.511472 6.305867 7.723885 7.337975 5.918250 4.877978 6.746343 8.258643 6.385563 6.498705 3.564337 7.121543 9.423264 6.082330 5.392942 9.319496 11.086402 1.809271 0.000000 2.067478 3.908777 6.795508 8.260931 11.468276 6.872524 8.066588 7.110463 8.288682 6.835844 9.189682 5.633119 9.297071 10.329412 4.329594 6.068630 3.332170 5.411099 4.060081 10.471121 11.354665 1.100630 3.953398 6.084935 7.845956 8.947589 8.254275 7.520843 6.252660 7.692219 9.339172 7.245355 7.693817 4.338420 8.632215 10.557384 7.146876 6.118854 10.738502 12.257208 1.813432 1.806509 0.000000 3.919670 2.067621 8.341771 10.711999 14.578199 8.641247 9.691205 9.541307 10.517642 7.583277 11.927749 6.091014 12.247306 13.079636 5.419667 5.627102 4.069659 4.330283 3.331302 13.579777 14.299368 3.962582 1.100643 7.769413 9.306241 10.327299 9.693502 9.982035 9.045031 10.167515 11.527452 7.824876 8.123040 6.142288 11.578291 13.131259 6.466955 4.322953 13.942636 15.189341 3.211259 4.921922 4.272587 0.000000 2.424253 2.143145 7.076330 9.401775 13.265946 7.542560 8.351336 8.341710 9.088772 6.454884 10.610009 5.052015 11.027486 11.680721 4.125765 4.985690 2.845011 3.979941 2.718470 12.351994 12.910541 2.945417 1.104849 6.787312 8.333765 9.103108 8.276783 8.915468 7.762820 8.633215 10.076504 6.596395 7.180345 4.662038 10.454216 11.677080 5.974015 4.412782 12.790470 13.753504 2.694706 3.982756 3.198325 1.813526 0.000000 3.769658 2.131767 7.428417 10.048015 14.134641 7.970081 8.669038 9.025529 9.656004 6.478478 11.352118 5.086206 11.865418 12.404426 4.618127 4.606989 3.518823 3.480441 2.750923 13.241006 13.702752 4.435725 1.106544 7.243116 8.582241 9.264758 8.531136 9.600757 8.638565 9.352537 10.592202 6.537828 7.001171 5.403585 11.315076 12.323584 5.384902 3.558878 13.730729 14.528153 3.980743 5.338876 4.908295 1.806958 1.809025 0.000000 0.6475524 0.0880692 0.0823894 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13726 LenP2D= 42580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1012.68389590634 -1012.78991537358 -0.106019467241 -1012.96141211759 -0.171496744009 -1012.97457427631 -0.013162158722 -1012.98809798954 -0.013523713223 -1012.98971562730 -0.001617637766 -1012.98977041701 -0.000054789710 -1012.98979222318 -0.000021806163 -1012.98989646533 -0.000104242155 -1012.98989691815 -0.000000452824 -1012.98989702361 -0.000000105452 -1012.98989717883 -0.000000155225 -1012.98989719529 -0.000000016454 -1012.98989719580 -0.000000000513 -1012.98989719585 -0.000000000051 -1012.98989719590 -0.000000000052 -1012.98989720 16 1.009571175764e+03 -6.076138180076e+03 2.195493717657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50096742e+00 -8.61887644e-01 1.25189433e-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 8 8 7 7 7 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 -0.021726463 0.009899720 0.032629177 -0.008905469 0.032082626 -0.024430849 -0.001378013 0.005209270 0.006521035 0.002913139 -0.010451901 -0.010152462 0.015120402 0.008362797 -0.001716460 0.008607559 0.011020211 0.000389463 0.004074284 0.005962160 0.009912776 0.001112591 -0.003317059 0.005844305 -0.005617493 -0.005679925 -0.005639656 -0.007745889 0.000963943 0.006584070 -0.013490596 -0.001780656 0.001910952 0.019163394 -0.015101664 0.003043613 -0.008462371 0.008047925 -0.002978387 -0.001164302 -0.011410139 0.004163854 -0.002157620 0.007236503 0.007452254 -0.007239374 -0.004125566 -0.010240539 0.014883530 -0.008435915 -0.002329514 -0.003413984 -0.008832725 -0.006332843 0.000959317 -0.015684087 -0.004526212 0.010232697 0.010181951 -0.003046905 0.012459321 -0.003619689 -0.000110683 0.003547889 0.013858578 -0.005808363 -0.013178698 -0.001251997 0.008521095 -0.008127038 -0.000333708 0.002813339 0.003799501 -0.007856184 -0.010522700 0.004498978 -0.008435857 -0.010044330 -0.004038319 -0.002334173 0.005181186 0.004983381 0.001581724 -0.003279459 -0.007312758 0.008413409 0.005803410 -0.003889549 0.004105579 0.009582779 0.006194583 -0.000425868 -0.001999314 0.004552937 -0.004067811 0.007450262 -0.000554635 -0.009681202 -0.009953397 0.004707209 0.001030847 0.002538563 -0.005740524 0.002474513 0.000659144 -0.002126897 -0.005908543 -0.000443127 0.003409843 -0.005152904 -0.002707386 -0.005718088 0.001460466 -0.003918633 0.000543312 0.008339015 0.000417297 0.005777017 -0.005804815 -0.001290734 -0.001366741 0.002510745 -0.008730518 0.010112947 0.000721859 -0.001978267 -0.002565130 0.002040708 0.004740612 -0.001956244 0.004260363 -0.003423208 -0.000185950 -0.000487040 0.009180462 -0.003591683 -0.009585485 0.000264294 0.032629177 0.008257253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.01852213683 -1013.01863793934 -0.000115802510 -1013.01863800820 -0.000000068865 -1013.01849106753 0.000146940674 -1013.01849101622 0.000000051306 -1013.01849171070 -0.000000694474 -1013.01849197746 -0.000000266762 -1013.01849204394 -0.000000066484 -1013.01849204434 -0.000000000396 -1013.01849204454 -0.000000000200 -1013.01849204451 0.000000000027 -1013.01849204 11 1.008040655388e+03 -6.004188273477e+03 2.160405428961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783278 -18.782754 -14.029934 -14.004530 -13.975848 -9.962654 -9.962241 -9.958270 -9.942420 -9.942243 -9.941093 -9.939788 -9.935363 -9.934799 -9.930647 -9.922669 -9.922661 -9.918841 -9.910755 -9.909971 -9.904715 -9.902176 -9.901725 -0.965175 -0.945213 -0.886713 -0.852559 -0.840440 -0.780373 -0.725766 -0.713226 -0.700148 -0.685255 -0.679477 -0.658057 -0.633098 -0.621393 -0.605003 -0.593455 -0.558669 -0.553297 -0.550386 -0.523144 -0.509013 -0.491145 -0.472161 -0.449700 -0.448313 -0.443844 -0.436859 -0.430746 -0.427750 -0.411994 -0.408217 -0.406654 -0.402046 -0.397368 -0.393246 -0.385526 -0.384120 -0.381902 -0.378455 -0.375496 -0.363330 -0.348661 -0.343154 -0.337178 -0.333491 -0.327950 -0.324760 -0.317692 -0.312241 -0.299889 -0.298039 -0.285656 -0.273990 -0.252434 -0.230893 -0.227822 -0.210929 -0.202086 -0.188000 -0.184388 -0.177892 -0.042603 -0.039454 -0.037678 -0.033052 0.030357 0.053507 0.064595 0.066891 0.080283 0.083311 0.091232 0.092898 0.098187 0.102785 0.108592 0.113395 0.117193 0.121029 0.125000 0.128900 0.138238 0.142955 0.146834 0.149623 0.153188 0.155899 0.158388 0.160768 0.162236 0.163915 0.166496 0.173528 0.173943 0.179785 0.182747 0.185450 0.190336 0.193131 0.203342 0.205440 0.214235 0.216683 0.222939 0.226798 0.234242 0.241660 0.253219 0.258552 0.266420 0.267912 0.269571 0.282609 0.284301 0.288240 0.291042 0.296822 0.297710 0.304815 0.312234 0.314036 0.324422 0.330302 0.333133 0.334597 0.339928 0.343543 0.349919 0.355995 0.357917 0.359696 0.366531 0.372560 0.380346 0.386150 0.389682 0.402593 0.407574 0.412556 0.417645 0.429488 0.430536 0.440587 0.441869 0.444042 0.446998 0.451242 0.463033 0.470450 0.477275 0.480288 0.497514 0.504621 0.518878 0.523363 0.528010 0.545576 0.569133 0.584890 0.592696 0.599929 0.613472 0.623061 0.628614 0.637301 0.644002 0.646311 0.656802 0.665745 0.684950 0.708849 0.726869 0.736029 0.762070 0.801536 0.811380 0.820561 0.832061 0.839410 0.852670 0.865612 0.869390 0.884262 0.895414 0.909135 0.913724 0.917421 0.927088 0.938394 0.952751 0.959173 0.973032 0.975699 0.982830 0.988970 0.999557 1.014072 1.037947 1.041494 1.050376 1.055449 1.064162 1.073194 1.082260 1.095922 1.108924 1.126447 1.129888 1.140341 1.143474 1.146622 1.167819 1.177028 1.191150 1.192183 1.202646 1.221618 1.250601 1.279206 1.316717 1.346509 1.376430 1.381791 1.445838 1.484899 1.525663 1.544493 1.560381 1.721163 1.756889 22.306361 22.328862 22.503152 22.511126 22.528747 22.530371 22.540362 22.559486 22.578339 22.583801 22.602915 22.627179 22.661841 22.667251 22.683746 22.714243 22.719062 22.784118 31.522703 31.529753 31.558434 41.548198 41.563443 29.117584 29.117560 22.047170 22.048881 22.046882 15.955812 15.955642 15.957733 15.958516 15.958571 15.957319 15.957409 15.957237 15.957314 15.957068 15.955173 15.955951 15.955137 15.954225 15.954985 15.953008 15.954151 15.954200 2.434428 2.619671 1.721188 1.777048 1.871442 1.563195 1.659975 1.456954 1.700602 1.668085 1.639862 1.648944 1.645016 1.630734 1.453718 1.706719 1.532496 1.588868 1.523406 1.617450 1.338097 1.162956 1.500264 1.365544 1.468095 1.479864 1.135369 1.147794 1.371096 1.253569 1.328881 1.204471 1.321790 1.263344 1.342875 1.323665 1.333896 1.181419 1.213705 1.346288 1.216375 1.268362 1.231375 1.193078 1.317099 1.379086 1.151042 1.441171 1.567867 1.725755 1.562727 1.787577 1.379317 1.977517 1.618569 1.150453 1.996172 1.750317 1.857285 1.685436 1.633437 1.445818 1.624977 1.393555 1.744682 1.958327 1.906263 1.500431 1.320639 1.460111 1.409579 1.539360 1.259139 1.344008 1.536064 1.472974 1.376734 1.285605 1.403160 1.314039 1.234859 1.431522 1.440613 1.227145 1.441808 1.434266 1.266929 1.338585 1.380816 1.317967 1.227915 1.416507 1.350183 1.441137 1.403709 1.356732 1.465812 1.494561 1.062471 1.860907 1.025213 1.913493 1.369020 1.277491 1.490089 1.295545 1.630683 1.575834 1.704437 1.764686 1.182070 1.362904 1.592946 1.723624 1.896522 1.237604 1.594978 1.692486 1.777896 1.568848 1.618939 1.857312 1.726063 1.494609 1.810189 1.686779 1.693975 1.673751 2.078308 1.898590 1.931136 1.863042 1.916184 2.290364 1.765281 1.627429 1.941432 1.825890 2.128132 1.673938 2.092799 1.970316 1.840946 2.141210 1.874784 2.134108 2.346158 2.493710 2.211607 2.070091 1.883277 1.893734 2.014576 2.079681 1.954354 2.281194 1.954903 2.239810 2.375380 2.766551 3.154537 1.967891 2.643485 2.334365 2.491553 2.137433 2.297078 2.189841 2.277204 2.137271 2.359948 2.336079 2.421534 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0.000002460 0.000000059 0.000009489 -0.000003228 0.000000769 0.000003100 0.000000172 0.000004508 0.000001552 -0.000000295 -0.000000368 -0.000003056 -0.000003138 0.000001291 -0.000009694 290.21149999999983 AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000115954 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16766.inp" -scrdir="/scratch/" chk=000115954-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 000115954 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000062 0.083102 0.025477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.607592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.7237613856 276 644 276 84 84 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 46 46 46 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 0 290.21149999999983 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2.485110 1.415513 5.162614 7.636927 11.674154 5.415031 6.557545 6.488897 7.485988 4.371331 8.917577 2.847295 9.328217 10.076919 2.454310 2.450141 1.426705 1.410402 0.000000 9.972200 11.832224 6.576489 3.757829 1.367936 5.748731 6.217084 4.336349 4.958299 7.985254 2.460784 8.749682 1.407792 2.750605 8.724482 9.786243 9.731566 10.714968 10.711028 0.000000 10.577223 12.582152 6.580071 3.757792 1.368808 6.200906 5.741912 4.963084 4.362597 7.977187 2.460218 9.026453 2.750436 1.407026 9.093049 10.181802 10.283026 11.273686 11.338086 2.306791 0.000000 1.481622 3.112024 6.031350 7.664203 11.071532 6.046174 7.382271 6.441239 7.730659 5.977565 8.671663 4.707415 8.802588 9.867051 3.497531 5.056057 2.439406 4.401447 3.104036 10.040921 10.942413 0.000000 3.115957 1.482226 7.329009 9.773612 13.725087 7.721176 8.649611 8.659918 9.509732 6.546884 11.021179 5.077876 11.421079 12.135785 4.407771 4.701831 3.110219 3.499848 2.438435 12.772420 13.384832 3.501241 0.000000 4.819960 5.817534 2.114527 3.435120 7.332531 1.104230 3.372121 2.162841 3.882053 2.662789 4.625095 2.707078 4.968039 5.902000 3.006687 3.501237 3.963955 4.369707 4.582738 6.362102 7.081083 5.189316 6.908303 0.000000 6.461828 7.316494 2.152097 2.818454 6.641310 1.120331 2.693053 2.179102 3.303429 2.799697 3.966036 3.615861 4.516528 5.074371 4.350158 4.312710 5.499197 5.484797 6.009084 5.842079 6.262852 6.960556 8.398854 1.799016 0.000000 7.315506 8.506030 2.159464 2.815313 6.638564 2.700185 1.120513 3.307148 2.177934 2.810711 3.960760 4.276254 5.134435 4.437734 5.027799 5.231904 6.413579 6.580574 7.096316 6.309888 5.784042 8.189060 9.294790 3.708852 2.493180 0.000000 6.553688 8.088390 2.116206 3.436851 7.340122 3.374571 1.105868 3.891673 2.161419 2.665822 4.626582 4.001479 5.904023 4.971618 4.433388 5.189091 5.827744 6.422144 6.699780 7.086951 6.368160 7.630464 8.617487 4.209534 3.703419 1.801199 0.000000 6.688236 8.106815 3.414919 2.119478 4.990655 2.146424 3.842505 1.101508 3.411560 4.608980 2.660323 5.091840 2.563559 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2.569093 4.577509 3.983890 1.109042 6.203844 2.159618 7.238112 6.889975 2.984613 3.126772 4.258536 4.353178 4.814541 8.571903 8.293339 6.474888 6.746212 3.705298 3.720282 2.975361 2.281854 5.470702 4.807945 4.156116 4.624649 0.000000 5.854829 6.245686 2.167047 4.651009 8.836426 2.721178 2.861050 4.191245 4.283723 1.119806 6.001021 2.167666 6.847145 6.859220 3.451136 2.640997 4.618081 4.049298 4.864009 8.192161 8.201283 6.764037 7.125347 2.950194 2.585410 2.749813 3.177562 4.802856 4.720127 4.795836 4.955826 1.785245 0.000000 2.628072 4.649422 2.665001 4.826206 8.844297 3.359938 3.857984 4.004749 4.430594 2.760050 6.078587 2.179022 6.728509 7.066294 1.094537 3.433477 2.165011 3.913353 3.442193 8.079111 8.348466 3.693148 5.144996 3.062276 4.343541 4.757906 3.956372 4.849108 3.516344 4.027524 5.438852 3.063284 3.809690 0.000000 8.116032 9.796402 5.089300 2.774581 3.414428 4.019793 5.168185 2.625205 4.210840 6.422471 2.214590 6.960954 1.092263 3.437871 6.909647 7.913633 7.818712 8.741168 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9.446329 4.989354 9.538596 10.689021 3.974249 5.026759 2.715861 4.114382 2.833322 10.793860 11.775417 1.104930 2.947641 5.619117 7.378129 8.758913 8.309303 7.414721 6.467330 8.128928 9.597663 6.928935 7.052681 4.418566 8.784123 10.931717 6.037665 4.633943 11.044140 12.730656 0.000000 2.131297 3.774483 5.599350 6.925739 10.163373 5.391698 6.947918 5.638719 7.168239 5.752279 7.853867 4.615675 7.869906 9.102671 3.482250 5.072151 2.756794 4.620820 3.522343 9.082915 10.120205 1.106743 4.441435 4.511471 6.305866 7.723885 7.337975 5.918250 4.877978 6.746343 8.258643 6.385563 6.498705 3.564338 7.121542 9.423264 6.082331 5.392942 9.319496 11.086401 1.809271 0.000000 2.067478 3.908777 6.795508 8.260931 11.468275 6.872524 8.066588 7.110463 8.288681 6.835843 9.189681 5.633119 9.297071 10.329412 4.329594 6.068629 3.332170 5.411098 4.060081 10.471122 11.354665 1.100630 3.953398 6.084934 7.845955 8.947589 8.254274 7.520844 6.252660 7.692218 9.339172 7.245355 7.693817 4.338419 8.632215 10.557384 7.146876 6.118854 10.738502 12.257208 1.813432 1.806510 0.000000 3.919669 2.067621 8.341771 10.711999 14.578199 8.641247 9.691205 9.541307 10.517641 7.583277 11.927749 6.091014 12.247306 13.079636 5.419667 5.627103 4.069660 4.330283 3.331302 13.579777 14.299367 3.962583 1.100644 7.769413 9.306241 10.327299 9.693502 9.982036 9.045032 10.167515 11.527452 7.824877 8.123040 6.142289 11.578291 13.131259 6.466956 4.322953 13.942636 15.189341 3.211260 4.921922 4.272587 0.000000 2.424253 2.143145 7.076331 9.401775 13.265946 7.542560 8.351337 8.341710 9.088772 6.454885 10.610009 5.052016 11.027486 11.680721 4.125765 4.985691 2.845012 3.979941 2.718470 12.351995 12.910541 2.945417 1.104850 6.787312 8.333765 9.103107 8.276783 8.915468 7.762820 8.633215 10.076504 6.596396 7.180345 4.662038 10.454216 11.677081 5.974015 4.412782 12.790470 13.753504 2.694706 3.982757 3.198325 1.813526 0.000000 3.769658 2.131767 7.428417 10.048015 14.134641 7.970081 8.669039 9.025529 9.656004 6.478479 11.352118 5.086206 11.865417 12.404426 4.618127 4.606990 3.518823 3.480441 2.750922 13.241006 13.702752 4.435725 1.106543 7.243115 8.582241 9.264758 8.531136 9.600757 8.638565 9.352537 10.592201 6.537829 7.001171 5.403585 11.315076 12.323585 5.384903 3.558878 13.730729 14.528153 3.980743 5.338876 4.908294 1.806958 1.809025 0.000000 C18H23N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:23,22,16,18,13,14,20,21,6,7,8,9,15,10,12,11,19,17,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.2/rA:46OONNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s11;s11;s12;s12;s1s15;s16;s2s17s18;s5s13;s5s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s13;s14;s16;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6475525 0.0880692 0.0823894 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= 17020 NPrTT= 86457 LenC2= 13726 LenP2D= 42580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 260 260 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1012.73633804306 -1012.81991525533 -0.083577212265 -1012.96841753434 -0.148502279012 -1012.62831223311 0.340105301231 -1012.98052722536 -0.352214992247 -1013.01828708893 -0.037759863577 -1013.01859970174 -0.000312612806 -1013.01861850162 -0.000018799879 -1013.01862088406 -0.000002382445 -1013.01848004532 0.000140838742 -1013.01848043801 -0.000000392692 -1013.01848036364 0.000000074373 -1013.01848070396 -0.000000340326 -1013.01848072360 -0.000000019633 -1013.01848072426 -0.000000000665 -1013.01848072442 -0.000000000161 -1013.01848072440 0.000000000024 -1013.01848072 17 1.008040844879e+03 -6.004188693425e+03 2.160405606437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.03D+02 1.06D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.15D+02 2.82D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.33D+00 1.05D-01. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.45D-03 4.29D-03. 80 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.24D-07 4.48D-05. 8 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.03D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.701 -1.087 204.331 12.469 4.349 161.189 493.124 1.184 374.319 38.329 6.777 310.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4640.300S 2017-08-29T01:52:14.000+02:00 -18.78329 -18.78275 -14.02990 -14.00454 -13.97583 -9.96266 -9.96225 -9.95825 -9.94242 -9.94225 -9.94109 -9.93978 -9.93537 -9.93480 -9.93065 -9.92266 -9.92265 -9.91885 -9.91077 -9.90998 -9.90472 -9.90216 -9.90171 -0.96518 -0.94521 -0.88671 -0.85256 -0.84043 -0.78039 -0.72576 -0.71323 -0.70015 -0.68526 -0.67947 -0.65806 -0.63310 -0.62139 -0.60500 -0.59346 -0.55867 -0.55329 -0.55039 -0.52315 -0.50901 -0.49113 -0.47217 -0.44970 -0.44831 -0.44384 -0.43686 -0.43075 -0.42775 -0.41199 -0.40821 -0.40665 -0.40204 -0.39737 -0.39325 -0.38552 -0.38412 -0.38190 -0.37846 -0.37550 -0.36333 -0.34866 -0.34315 -0.33717 -0.33349 -0.32795 -0.32476 -0.31769 -0.31224 -0.29989 -0.29804 -0.28566 -0.27398 -0.25244 -0.23090 -0.22781 -0.21093 -0.20209 -0.18799 -0.18439 -0.17788 -0.04261 -0.03946 -0.03767 -0.03304 0.03035 0.05351 0.06459 0.06690 0.08028 0.08333 0.09125 0.09290 0.09819 0.10279 0.10859 0.11338 0.11719 0.12103 0.12501 0.12890 0.13824 0.14295 0.14684 0.14962 0.15320 0.15590 0.15839 0.16077 0.16223 0.16391 0.16650 0.17352 0.17395 0.17979 0.18275 0.18545 0.19034 0.19315 0.20335 0.20546 0.21424 0.21670 0.22294 0.22680 0.23424 0.24166 0.25321 0.25858 0.26644 0.26788 0.26960 0.28262 0.28432 0.28824 0.29105 0.29684 0.29772 0.30482 0.31226 0.31407 0.32444 0.33035 0.33314 0.33461 0.33992 0.34355 0.34991 0.35600 0.35793 0.35971 0.36655 0.37255 0.38035 0.38617 0.38969 0.40260 0.40758 0.41254 0.41763 0.42948 0.43054 0.44059 0.44189 0.44407 0.44701 0.45126 0.46304 0.47046 0.47729 0.48029 0.49751 0.50463 0.51888 0.52336 0.52801 0.54559 0.56917 0.58488 0.59270 0.59995 0.61351 0.62308 0.62866 0.63728 0.64401 0.64631 0.65677 0.66571 0.68499 0.70884 0.72686 0.73605 0.76206 0.80153 0.81143 0.82058 0.83207 0.83943 0.85267 0.86562 0.86938 0.88427 0.89542 0.90915 0.91372 0.91745 0.92710 0.93841 0.95275 0.95918 0.97303 0.97570 0.98283 0.98897 0.99956 1.01403 1.03794 1.04151 1.05040 1.05548 1.06418 1.07320 1.08225 1.09592 1.10893 1.12643 1.12987 1.14034 1.14349 1.14664 1.16781 1.17702 1.19117 1.19218 1.20263 1.22161 1.25062 1.27921 1.31673 1.34652 1.37642 1.38181 1.44584 1.48495 1.52566 1.54452 1.56039 1.72117 1.75689 22.30636 22.32887 22.50315 22.51112 22.52876 22.53036 22.54036 22.55949 22.57835 22.58379 22.60291 22.62717 22.66184 22.66725 22.68376 22.71423 22.71907 22.78411 31.52272 31.52975 31.55846 41.54820 41.56344 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 O O N N N 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 -0.305059 -0.300265 -0.092174 -0.162824 -0.024340 -0.365614 -0.355072 -0.390415 -0.378812 -0.495805 0.495425 0.505282 -0.315366 -0.317283 -0.515494 -0.464019 0.228976 -0.333360 0.173641 -0.355636 -0.352576 -0.530314 -0.529915 0.231348 0.195767 0.185843 0.212655 0.209132 0.225120 0.223701 0.203924 0.223025 0.198232 0.287145 0.214578 0.210903 0.236809 0.249531 0.231109 0.231434 0.253987 0.219963 0.230419 0.229697 0.254019 0.222679 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 O O N N N C C C C C C C C C C C C C C C C C C -0.305059 -0.300265 -0.092174 -0.162824 -0.024340 0.061501 0.043427 0.043836 0.048813 -0.074549 0.495425 0.505282 -0.100788 -0.106380 -0.228349 -0.227210 0.228976 -0.083829 0.173641 -0.124527 -0.121142 0.174054 0.176481 0.00000 2.01349211e+00 -7.82194731e-01 -1.61805076e-01 3.15700826e+02 -1.08748696e+00 2.04331133e+02 1.24694903e+01 4.34881461e+00 1.61188547e+02 -13.2872 -8.4078 -4.9841 -2.2717 -0.0007 0.0001 0.0009 14.7552 23.7902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8473 14.3681 22.9113 42.2033 53.8439 73.3740 105.1376 112.5738 133.0699 143.5466 154.2426 162.9698 176.8384 190.0721 213.0918 227.7994 242.7560 272.6231 282.9981 297.4910 341.1116 350.2908 378.7103 382.2947 396.4684 434.2046 439.2564 466.5893 491.6903 519.5531 526.5877 551.1686 574.8510 614.6409 628.0486 659.7918 705.5411 718.4493 729.3943 732.8997 750.4773 785.0065 802.1324 823.1476 833.0690 842.1300 884.9075 911.9096 922.7114 939.2800 945.0014 946.9675 955.0809 957.8020 960.0697 984.9715 1003.1938 1008.6852 1047.5572 1054.1776 1076.9608 1087.9118 1094.9475 1099.1085 1112.9751 1114.2490 1125.8917 1147.4974 1152.6273 1154.1338 1157.2956 1177.7642 1185.1448 1209.5739 1232.5216 1237.4624 1242.9322 1251.3812 1258.7803 1289.0224 1304.9885 1310.3283 1333.8929 1339.5235 1355.4248 1364.2641 1369.2511 1372.2940 1383.4378 1394.2998 1405.8559 1421.0014 1423.8002 1442.4826 1454.2316 1455.1945 1457.4321 1459.0208 1461.0580 1464.6158 1474.3526 1477.4393 1483.4793 1486.4142 1488.2157 1529.5349 1575.7165 1593.6176 1613.7342 2849.1665 2851.3425 2865.6265 2936.5921 2941.6852 2971.0191 2973.0094 2987.0234 3034.1140 3050.6018 3067.4470 3069.4739 3080.5244 3090.8220 3121.0557 3121.2618 3121.5309 3124.2295 3125.8944 3157.8483 3162.0266 3170.5510 3175.4864 3.6399 5.0986 4.7244 3.7574 3.3397 3.8265 3.6262 2.8919 3.9333 3.6792 1.3684 1.1133 2.4472 2.8390 4.1749 2.4139 3.2849 4.8410 3.1649 2.3219 5.4278 4.7466 2.6072 3.2078 2.2577 4.6576 4.0020 2.8178 3.6237 5.1843 2.8122 4.7183 5.2327 3.6288 2.5262 6.8636 5.9835 3.9061 2.9388 4.1551 3.6907 3.3692 1.8177 1.2783 1.4940 1.5634 5.0065 1.5463 3.4805 1.3738 2.3231 4.4061 1.4444 5.2962 1.5854 3.6358 2.5163 1.8763 1.8560 1.7844 2.8995 2.5720 2.4895 1.7693 1.2583 1.2417 1.8584 1.8563 1.3503 2.5539 1.6702 2.0711 1.8333 1.1334 1.4196 1.2688 2.4214 1.4510 1.6687 1.5119 1.4275 3.3162 1.7286 1.4239 1.3075 1.8595 1.7284 1.8585 2.1717 1.9537 1.6753 2.5878 1.1827 1.3596 1.0946 1.0844 1.0560 1.0718 1.1041 1.1052 1.1487 1.0897 2.3547 2.2983 1.0545 6.4249 7.2411 5.6337 6.7378 1.0705 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