Gaussian 09 GINC-KIMIK2079 CBGUSER 000211603 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16997.inp" -scrdir="/scratch/" chk=000211603.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211603 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 7 8 11 5 9 10 11 14 15 6 7 21 8 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 35 36 37 16 17 38 39 40 18 41 19 42 20 43 20 44 45 1.2244 1.5014 1.498 1.4208 1.4995 1.5036 1.4929 1.4338 1.4458 1.4926 1.5488 1.5535 1.1188 1.5362 1.1078 1.1005 1.1158 1.108 1.1125 1.1089 1.5298 1.1121 1.1115 1.5315 1.1145 1.1123 1.0992 1.0954 1.0946 1.0948 1.0962 1.0956 1.4062 1.4075 1.1007 1.1014 1.1078 1.3961 1.0904 1.3957 1.0885 1.3985 1.0897 1.399 1.0896 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 8 5 5 9 11 11 14 3 3 3 6 6 7 5 5 5 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 12 12 28 3 3 3 13 13 30 1 1 2 9 9 9 32 32 33 10 10 10 35 35 36 4 4 16 4 4 4 38 38 39 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 9 10 10 14 15 15 6 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 16 17 17 38 39 40 39 40 40 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 109.7069 114.8463 121.3271 111.4916 113.4482 111.5154 122.5179 114.9074 114.1006 112.3006 109.6947 111.8642 104.1475 109.1244 109.4074 105.5037 110.3857 111.8429 110.4503 111.8351 106.8804 106.2047 111.5429 107.707 111.647 112.3346 107.3905 106.4389 107.3388 112.4177 111.655 111.5241 107.4451 109.5169 112.4848 109.4894 110.1414 108.7751 106.3286 116.3598 107.0806 107.7027 109.5917 109.9696 105.5641 121.2904 120.2364 118.4676 110.8099 112.0615 111.0321 106.9638 107.8299 107.946 112.0777 111.6934 110.876 107.4287 107.3101 107.204 121.7798 117.8728 120.3471 109.2113 112.359 109.7869 109.3389 108.4009 107.6581 119.4321 120.3233 120.2432 119.4006 120.1672 120.4311 120.4752 119.5784 119.9453 120.4853 119.6287 119.8859 119.858 120.0869 120.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 15 15 11 11 15 15 11 11 11 14 14 14 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 17 17 4 4 16 16 14 14 41 41 14 14 42 42 16 16 43 43 17 17 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 24 25 5 24 25 6 26 27 6 26 27 1 4 1 4 6 7 21 6 7 21 12 28 29 12 28 29 13 30 31 13 30 31 1 2 1 2 16 17 16 17 38 39 40 38 39 40 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 10.5024 -111.3497 131.0467 151.2585 29.4065 -88.1971 7.5452 -112.1363 129.9245 -130.2301 110.0884 -7.8508 11.8631 -168.9987 147.6591 -33.2026 177.4903 -67.207 54.3884 50.5906 165.8934 -72.5113 155.9513 -81.2224 36.7635 -76.1036 46.7227 164.7086 58.9527 -178.1078 -64.9835 -67.9345 55.005 168.1293 147.6355 -31.5121 1.5427 -177.6049 -34.711 145.0964 111.6279 -68.5647 -147.4321 91.0662 -28.7065 63.5862 -57.9155 -177.6882 147.1755 27.8417 -91.0197 28.5537 -90.7802 150.3584 -88.1964 152.4698 33.6084 -144.4237 -22.6381 98.0719 -24.0342 97.7514 -141.5386 92.5188 -145.6956 -24.9856 -22.6063 94.2316 -145.548 96.6847 -146.4774 -26.257 -144.4161 -27.5782 92.6422 -50.4058 68.9886 -170.2127 -174.6127 -55.2183 65.5804 69.2216 -171.384 -50.5853 -63.4972 57.114 176.6128 174.8808 -64.508 54.9908 59.2637 179.8749 -60.6263 179.3796 -0.1892 -0.4231 -179.9919 -179.6913 -0.0655 0.119 179.7448 0.4554 -179.9291 -179.9754 -0.3599 0.1566 -179.9626 -179.4682 0.4126 -0.184 179.682 -179.798 0.068 -0.1258 -179.9918 179.9937 0.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12698 LenP2D= 39992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00261 0.00341 0.00357 0.00388 0.00419 0.00544 0.00574 0.00705 0.00818 0.00918 0.01740 0.01811 0.02011 0.02083 0.02102 0.02106 0.02113 0.02118 0.02126 0.02130 0.02156 0.02419 0.03046 0.03412 0.03659 0.04090 0.04413 0.04734 0.04834 0.05181 0.05183 0.05336 0.05375 0.05420 0.05524 0.05578 0.05605 0.05692 0.05916 0.06244 0.06628 0.06893 0.07067 0.07521 0.08137 0.08184 0.09059 0.09493 0.09939 0.10192 0.12933 0.13218 0.13826 0.15583 0.15725 0.15926 0.15970 0.15981 0.15999 0.16000 0.16001 0.16003 0.16008 0.16017 0.16050 0.16131 0.16310 0.19457 0.20317 0.21235 0.21835 0.21932 0.22062 0.22676 0.23297 0.23434 0.24652 0.25138 0.25200 0.25679 0.26434 0.26799 0.27766 0.28466 0.29292 0.29591 0.30883 0.31634 0.31871 0.31974 0.32034 0.32149 0.32327 0.32393 0.32482 0.32732 0.32778 0.32840 0.32893 0.33064 0.33454 0.33564 0.33595 0.33620 0.33772 0.34103 0.34170 0.34192 0.34259 0.34287 0.34760 0.34844 0.34862 0.34958 0.35082 0.35683 0.37552 0.38447 0.40129 0.41302 0.41469 0.41747 0.44990 0.45580 0.45915 0.48211 0.53289 0.82389 RFO step: Lambda=-9.63378599D-08. 1 2 0.00070944 0.00000023 0.00000021 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.40868 2.80751 2.81055 2.61839 2.80464 2.81803 2.81401 2.70436 2.69810 2.79889 2.93372 2.93339 2.11957 2.91783 2.09015 2.08454 2.09260 2.08508 2.09250 2.08637 2.90932 2.11748 2.08764 2.93798 2.08716 2.08736 2.08746 2.08741 2.08863 2.08925 2.08870 2.08977 2.69249 2.68976 2.09172 2.08646 2.08006 2.66381 2.06884 2.66723 2.06879 2.67397 2.07155 2.67084 2.07142 2.06931 1.95121 2.06284 2.22479 1.95041 1.98491 1.99197 2.17176 2.02289 2.06435 1.98513 1.95483 1.95078 1.78582 1.89029 1.88769 1.80716 1.89341 1.98151 1.93452 1.94560 1.90010 1.81384 1.93060 1.92083 1.92159 1.99086 1.88593 1.80274 1.93805 1.93196 1.93962 1.97642 1.87588 1.98234 1.95226 1.87156 1.90892 1.88606 1.85690 2.03840 1.87841 1.87892 1.90499 1.90678 1.84689 2.11765 2.11990 2.04494 1.92525 1.96532 1.91450 1.89231 1.89020 1.87413 1.95200 1.94977 1.91701 1.88385 1.87914 1.87917 2.12206 2.09171 2.06788 1.94835 1.92666 1.87833 1.90168 1.90674 1.90143 2.10234 2.08592 2.09467 2.10435 2.09237 2.08645 2.10954 2.07933 2.09418 2.10734 2.08065 2.09520 2.07481 2.10425 2.10408 0.20345 -1.85839 2.34208 3.05329 0.99145 -1.09127 0.22272 -1.85760 2.34345 -2.59376 1.60910 -0.47303 -0.08148 3.09958 2.71691 -0.38522 -3.05882 -1.04450 1.07703 0.93784 2.95216 -1.20949 3.03232 -1.07959 0.94989 -0.96796 1.20332 -3.05038 1.15145 -2.98339 -0.99969 -1.11442 1.03393 3.01763 2.47975 -0.70136 -0.42241 2.67966 -0.40454 2.79750 2.49239 -0.58876 -1.89667 2.26857 0.19547 1.46889 -0.64905 -2.72215 2.79392 0.73795 -1.37675 0.68211 -1.37385 2.79463 -1.30918 2.91803 0.80333 -2.67323 -0.60518 1.51822 -0.54064 1.52740 -2.63238 1.45256 -2.76258 -0.63918 -0.55806 1.52118 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-0.00059 -0.00056 -0.00059 -0.00087 -0.00085 -0.00087 0.00054 0.00051 0.00113 0.00109 -0.00025 -0.00070 -0.00086 -0.00131 -0.00045 -0.00055 -0.00077 0.00011 0.00001 -0.00020 -0.00029 -0.00042 -0.00027 -0.00034 -0.00047 -0.00033 -0.00031 -0.00044 -0.00030 -0.00003 -0.00010 -0.00005 -0.00003 -0.00011 -0.00005 -0.00003 -0.00010 -0.00005 0.00057 0.00075 0.00065 0.00068 0.00085 0.00075 0.00053 0.00071 0.00061 -0.00002 0.00004 0.00005 0.00018 0.00024 0.00025 0.00007 0.00013 0.00014 0.00011 0.00013 0.00013 0.00007 0.00009 0.00009 0.00014 0.00016 0.00016 -0.00013 -0.00009 0.00030 0.00034 0.00015 0.00004 -0.00028 -0.00039 -0.00010 -0.00009 -0.00014 -0.00013 0.00005 0.00000 0.00016 0.00012 -0.00013 0.00008 -0.00014 0.00007 0.00015 -0.00006 0.00020 -0.00001 2.40866 2.80752 2.81053 2.61847 2.80471 2.81822 2.81415 2.70421 2.69829 2.79907 2.93368 2.93341 2.11956 2.91790 2.09014 2.08457 2.09262 2.08502 2.09246 2.08641 2.90924 2.11747 2.08764 2.93796 2.08716 2.08736 2.08747 2.08740 2.08863 2.08925 2.08869 2.08978 2.69240 2.68977 2.09173 2.08645 2.08003 2.66383 2.06887 2.66725 2.06876 2.67399 2.07154 2.67083 2.07141 2.06932 1.95123 2.06270 2.22476 1.95046 1.98506 1.99204 2.17165 2.02283 2.06439 1.98510 1.95489 1.95078 1.78583 1.89030 1.88766 1.80732 1.89341 1.98149 1.93456 1.94554 1.90000 1.81388 1.93057 1.92078 1.92146 1.99096 1.88599 1.80280 1.93813 1.93193 1.93971 1.97627 1.87584 1.98233 1.95212 1.87158 1.90891 1.88616 1.85695 2.03850 1.87840 1.87892 1.90496 1.90673 1.84687 2.11769 2.11987 2.04494 1.92530 1.96527 1.91453 1.89235 1.89010 1.87414 1.95202 1.94976 1.91704 1.88387 1.87910 1.87916 2.12198 2.09172 2.06798 1.94831 1.92682 1.87821 1.90169 1.90656 1.90159 2.10226 2.08588 2.09478 2.10435 2.09231 2.08652 2.10954 2.07935 2.09417 2.10725 2.08070 2.09522 2.07488 2.10422 2.10405 0.20388 -1.85781 2.34262 3.05326 0.99156 -1.09119 0.22207 -1.85844 2.34263 -2.59387 1.60881 -0.47331 -0.08137 3.09972 2.71648 -0.38561 -3.05916 -1.04481 1.07672 0.93722 2.95156 -1.21010 3.03186 -1.08018 0.94931 -0.96809 1.20306 -3.05064 1.15086 -2.98395 -1.00027 -1.11529 1.03309 3.01676 2.48030 -0.70085 -0.42129 2.68076 -0.40479 2.79680 2.49152 -0.59007 -1.89712 2.26802 0.19471 1.46901 -0.64904 -2.72235 2.79363 0.73753 -1.37703 0.68177 -1.37432 2.79430 -1.30950 2.91759 0.80303 -2.67325 -0.60528 1.51818 -0.54068 1.52729 -2.63243 1.45253 -2.76269 -0.63923 -0.55749 1.52193 -2.64786 1.46972 -2.73405 -0.62066 -2.69411 -0.61469 1.49871 -0.89604 1.22057 -2.97665 -3.09035 -0.97373 1.11223 1.17817 -2.98840 -0.90244 -1.05434 1.05951 -3.13969 3.09423 -1.07510 1.00887 1.08243 -3.08691 -1.00293 -3.09791 0.01891 -0.01553 3.10130 3.09371 -0.05324 0.01027 -3.13668 0.00846 3.13282 -3.10824 0.01611 0.00220 3.13989 -3.13406 0.00363 0.00416 3.13575 -3.12005 0.01154 -0.00947 -3.14106 3.13606 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.002734 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.622104e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 7 8 11 5 9 10 11 14 15 6 7 21 8 22 23 24 25 26 27 12 28 29 13 30 31 32 33 34 35 36 37 16 17 38 39 40 18 41 19 42 20 43 20 44 45 1.2746 1.4857 1.4873 1.3856 1.4842 1.4912 1.4891 1.4311 1.4278 1.4811 1.5525 1.5523 1.1216 1.544 1.1061 1.1031 1.1074 1.1034 1.1073 1.1041 1.5395 1.1205 1.1047 1.5547 1.1045 1.1046 1.1046 1.1046 1.1053 1.1056 1.1053 1.1059 1.4248 1.4234 1.1069 1.1041 1.1007 1.4096 1.0948 1.4114 1.0948 1.415 1.0962 1.4133 1.0961 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 8 5 5 9 11 11 14 3 3 3 6 6 7 5 5 5 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 12 12 28 3 3 3 13 13 30 1 1 2 9 9 9 32 32 33 10 10 10 35 35 36 4 4 16 4 4 4 38 38 39 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 9 10 10 14 15 15 6 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 16 17 17 38 39 40 39 40 40 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 111.7962 118.1923 127.4709 111.7503 113.7269 114.1315 124.4326 115.9028 118.2784 113.7395 112.0037 111.7716 102.32 108.3054 108.1569 103.5427 108.4846 113.532 110.84 111.4748 108.8676 103.9254 110.6153 110.0553 110.099 114.0679 108.0558 103.2893 111.042 110.6929 111.1318 113.2406 107.4802 113.5797 111.8563 107.2323 109.3731 108.0633 106.3923 116.7919 107.6251 107.6539 109.1476 109.2506 105.8189 121.3324 121.4615 117.1663 110.3087 112.6046 109.693 108.4211 108.3003 107.3795 111.8416 111.7135 109.8366 107.9369 107.6669 107.6683 121.5852 119.8459 118.4809 111.6322 110.3892 107.6204 108.9582 109.2481 108.9438 120.4549 119.5143 120.0155 120.5706 119.8841 119.5446 120.8677 119.1371 119.9878 120.7414 119.2122 120.046 118.8777 120.5645 120.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 14 14 15 15 11 11 15 15 11 11 11 14 14 14 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 17 17 4 4 16 16 14 14 41 41 14 14 42 42 16 16 43 43 17 17 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 24 25 5 24 25 6 26 27 6 26 27 1 4 1 4 6 7 21 6 7 21 12 28 29 12 28 29 13 30 31 13 30 31 1 2 1 2 16 17 16 17 38 39 40 38 39 40 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 11.6567 -106.4778 134.1912 174.9403 56.8059 -62.5252 12.7609 -106.4329 134.2695 -148.6113 92.1949 -27.1026 -4.6684 177.5927 155.6676 -22.0714 -175.2577 -59.8454 61.7095 53.7341 169.1463 -69.2988 173.7389 -61.856 54.4249 -55.4601 68.9451 -174.7741 65.9733 -170.9355 -57.2779 -63.8513 59.2399 172.8975 142.0794 -40.1847 -24.2024 153.5334 -23.1785 160.2848 142.8033 -33.7334 -108.6713 129.9793 11.1999 84.1613 -37.1881 -155.9676 160.0796 42.2813 -78.8821 39.0823 -78.716 160.1206 -75.0108 167.1909 46.0275 -153.1646 -34.6744 86.9877 -30.9766 87.5135 -150.8243 83.2255 -158.2843 -36.6222 -31.9746 87.1571 -151.7483 84.1698 -156.6985 -35.6039 -154.3914 -35.2597 85.8349 -51.3385 69.9314 -170.5521 -177.0744 -55.8045 63.712 67.5 -171.2302 -51.7136 -60.4153 60.6985 -179.8985 177.282 -61.6042 57.7988 62.0104 -176.8758 -57.4728 -177.4897 1.0891 -0.9072 177.6717 177.248 -3.0524 0.6043 -179.6961 0.4905 179.5022 -178.0813 0.9305 0.1229 179.9021 -179.5777 0.2014 0.2459 179.6605 -178.7575 0.6571 -0.5516 -179.9663 179.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307567 0.000000 4.893262 3.677257 0.000000 2.307167 2.452811 5.874174 0.000000 4.166435 2.443215 1.499489 4.800188 0.000000 4.415165 2.430346 2.531783 4.322833 1.548830 0.000000 2.717307 1.501355 2.496399 3.781062 1.553523 2.447145 0.000000 3.610414 1.498013 3.736432 2.973040 2.455794 1.536239 2.452530 0.000000 5.340867 4.467977 1.503620 6.730547 2.482216 3.869916 3.022620 4.879320 0.000000 6.224576 4.791473 1.492947 6.907473 2.501792 2.937118 3.840623 4.425929 2.477165 0.000000 1.224429 1.420771 4.697116 1.433774 3.697411 3.618078 2.462771 2.544754 5.400589 5.887416 0.000000 6.012597 5.577052 2.477491 7.615712 3.778128 4.980302 4.141397 6.031602 1.529764 3.100188 6.282162 0.000000 7.194690 5.459565 2.570002 7.716202 3.082080 3.518184 4.582712 4.960770 3.133701 1.531529 6.735443 4.006325 0.000000 3.574790 2.965088 6.499413 1.445801 5.225289 4.545929 4.457623 3.022798 7.423848 7.387004 2.524823 8.487660 7.962998 0.000000 2.695452 3.778463 7.030888 1.492588 6.096691 5.709853 4.921199 4.437897 7.784776 8.131798 2.467001 8.504637 9.053902 2.465875 0.000000 4.052362 3.086586 6.617713 2.491802 5.201665 4.736182 4.478122 3.243843 7.387270 7.529005 3.042873 8.611187 7.873281 1.406168 3.507501 0.000000 4.739097 4.105893 7.371248 2.444164 6.151569 5.181914 5.592015 3.751219 8.452106 8.073918 3.706732 9.475108 8.646196 1.407455 3.086621 2.440919 0.000000 5.445940 4.269570 7.568461 3.757810 6.100575 5.498586 5.615144 4.088836 8.379419 8.320887 4.406453 9.687144 8.469709 2.419893 4.678771 1.396129 2.803328 0.000000 5.970353 5.051902 8.233913 3.726256 6.925559 5.888175 6.533434 4.502493 9.327534 8.817532 4.885318 10.459541 9.191805 2.420253 4.372473 2.803077 1.395708 2.420964 0.000000 6.269080 5.123696 8.326107 4.241692 6.906529 6.032666 6.547678 4.650346 9.298493 8.934052 5.172094 10.559812 9.111705 2.796460 5.033453 2.425988 2.426183 1.398493 1.398998 0.000000 4.855884 2.970085 2.179400 5.394567 1.118824 2.187714 2.195517 2.936099 2.725796 2.898371 4.334167 4.209527 2.903691 5.600497 6.746928 5.298040 6.565224 6.032605 7.166307 6.932097 0.000000 4.571363 2.999735 2.593050 4.524249 2.195779 1.107800 2.957489 2.185516 4.067811 2.811555 3.890153 4.883143 3.749863 4.939820 5.777982 5.401015 5.421439 6.225507 6.247443 6.613568 3.072188 0.000000 5.455599 3.333117 3.066887 5.146338 2.208696 1.100502 3.384340 2.197442 4.367656 3.003110 4.581524 5.532064 3.151763 5.117147 6.582835 5.168920 5.603383 5.683814 6.083555 6.122795 2.401485 1.773792 0.000000 2.423245 2.174714 2.543463 3.957072 2.222016 3.040435 1.115812 3.157512 2.965358 3.962535 2.588126 3.701622 4.991836 4.926178 4.858476 5.181864 6.014017 6.420204 7.105461 7.285087 3.075446 3.171919 4.072993 0.000000 2.995520 2.119820 3.098355 4.278299 2.224711 3.354656 1.108000 3.248065 3.132867 4.477676 2.936248 4.325861 5.003462 4.871260 5.324688 4.621288 6.135648 5.728691 7.000013 6.830355 2.389286 4.002714 4.144040 1.792130 0.000000 4.305696 2.115463 4.434208 3.395979 3.016252 2.204359 3.116566 1.112549 5.471943 5.021190 3.175239 6.765272 5.247980 2.972353 4.884262 2.781090 3.660064 3.329770 4.090993 3.950933 3.101267 3.063171 2.406537 4.012979 3.640987 0.000000 3.779348 2.177338 4.458654 2.632114 3.374432 2.199964 3.286284 1.108936 5.709146 5.034484 2.670647 6.712004 5.702523 2.669571 4.005893 3.320646 3.057304 4.124452 3.921158 4.384888 3.984901 2.377110 2.781869 3.740638 4.164643 1.790876 0.000000 6.221508 5.111584 2.185551 7.489055 2.950745 4.324758 3.730582 5.398686 1.112095 2.676022 6.186246 2.179115 2.754730 8.032664 8.625670 7.839987 9.061053 8.709218 9.817722 9.661022 2.778705 4.673304 4.582348 3.909886 3.672105 5.813194 6.316007 0.000000 4.664748 4.033386 2.147422 6.247367 2.564578 4.071939 2.538807 4.758276 1.111480 3.420605 4.851415 2.161034 4.021399 6.981750 7.223871 6.866972 8.128452 7.923286 9.032537 8.945254 2.752754 4.408786 4.710144 2.488526 2.336690 5.311755 5.634838 1.779655 0.000000 6.820843 5.659769 2.109165 7.703315 3.434959 3.951534 4.590700 5.410369 2.647202 1.114549 6.635912 2.686057 2.175441 8.305600 8.831497 8.516529 8.992474 9.367860 9.803444 9.980057 3.874249 3.646091 4.082439 4.489106 5.187188 6.081133 5.950058 2.865679 3.713526 0.000000 6.214383 4.726228 2.115689 6.594738 2.770731 2.589255 4.071909 4.094521 3.414363 1.112343 5.753388 3.959909 2.178649 7.028563 7.819770 7.319546 7.546319 8.068156 8.277535 8.521932 3.344422 2.159092 2.586985 4.177971 4.901514 4.748892 4.494409 3.745318 4.244683 1.773364 0.000000 5.483368 5.360528 2.660304 7.149684 3.908167 4.942337 4.022263 5.879277 2.177925 3.429419 5.856996 1.099248 4.624801 8.153086 7.912141 8.438304 9.098684 9.595972 10.179641 10.408920 4.582919 4.668617 5.646391 3.323041 4.362077 6.741974 6.418537 3.096290 2.566214 3.022984 4.044365 0.000000 6.904365 6.294625 2.824597 8.348812 4.273700 5.302150 4.923065 6.533034 2.190657 2.886338 7.076943 1.095431 3.719007 9.167514 9.290715 9.324472 10.062059 10.337529 11.005648 11.135764 4.669652 5.100243 5.697989 4.545931 5.213277 7.256627 7.167405 2.512592 3.088016 2.133351 3.738097 1.763797 0.000000 6.472724 6.240352 3.433158 8.263140 4.582427 5.906837 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AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319760 0.000000 5.171337 3.687089 0.000000 2.361514 2.403866 6.064190 0.000000 4.252583 2.393072 1.484154 4.781305 0.000000 4.521699 2.377358 2.543223 4.392345 1.552455 0.000000 2.760831 1.485671 2.517661 3.765561 1.552281 2.418281 0.000000 3.693512 1.487279 3.773789 2.982415 2.432455 1.544048 2.461727 0.000000 5.441369 4.397051 1.491237 6.738155 2.463083 3.865997 2.973672 4.851409 0.000000 6.528667 4.795219 1.489113 7.126472 2.489726 2.986808 3.858160 4.463628 2.501393 0.000000 1.274621 1.385593 4.879551 1.431087 3.707607 3.674068 2.464168 2.576671 5.419884 6.085373 0.000000 6.620511 5.785901 2.535893 8.088212 3.849422 5.071758 4.349274 6.207599 1.539544 3.006561 6.738104 0.000000 7.395665 5.488522 2.592623 7.802036 3.162984 3.725116 4.643365 5.044359 3.154519 1.554713 6.845089 3.724427 0.000000 3.608343 2.988501 6.556909 1.427771 5.134673 4.618146 4.426781 3.077333 7.293747 7.451111 2.529272 8.738896 7.882093 0.000000 2.800131 3.685553 7.211814 1.481110 6.048482 5.631482 4.902558 4.308077 7.844369 8.322805 2.468516 9.093787 9.128462 2.497181 0.000000 4.073276 3.073723 6.302179 2.489897 4.826786 4.562438 4.297683 3.146749 6.907008 7.147094 3.021923 8.423086 7.319119 1.424804 3.737164 0.000000 4.816501 4.250204 7.715780 2.467232 6.306218 5.541201 5.726520 4.025021 8.574424 8.480583 3.786281 9.999111 8.897714 1.423358 2.932633 2.447486 0.000000 5.480044 4.342524 7.250105 3.774158 5.773397 5.420476 5.497905 4.105377 7.881273 7.913135 4.423170 9.412362 7.858002 2.460308 4.883347 1.409628 2.818336 0.000000 6.051974 5.241208 8.506426 3.761590 7.055764 6.268159 6.672807 4.813705 9.374006 9.134978 4.976750 10.842900 9.344179 2.462041 4.303115 2.820930 1.411439 2.435458 0.000000 6.343092 5.291744 8.308137 4.284695 6.833430 6.223322 6.588106 4.857470 9.074626 8.883659 5.247570 10.586725 8.871158 2.857835 5.127481 2.456828 2.455426 1.415003 1.413350 0.000000 4.757550 2.820871 2.166942 5.091942 1.121628 2.182194 2.180078 2.774272 2.766216 2.861170 4.129671 4.231751 2.947232 5.186222 6.472030 4.575278 6.372203 5.336493 6.936098 6.492986 0.000000 4.630251 2.838208 2.662788 4.674742 2.173087 1.106062 2.787472 2.196041 4.065262 3.064489 3.933050 5.038597 4.159963 5.130560 5.711634 5.331288 5.967781 6.277482 6.829316 6.975103 3.082164 0.000000 5.563230 3.327398 3.008100 5.180979 2.234814 1.103091 3.407172 2.201809 4.368326 2.922647 4.630383 5.496019 3.332958 5.157965 6.462191 4.969063 5.931694 5.576849 6.451218 6.296747 2.482149 1.797023 0.000000 2.689127 2.142884 2.610706 4.113994 2.194813 2.893261 1.107354 3.112460 3.013532 4.010262 2.753432 4.112299 5.080706 5.035364 4.996516 5.148516 6.273526 6.421717 7.353752 7.429866 3.079888 2.832806 3.950249 0.000000 2.813995 2.132829 3.050866 4.105646 2.241430 3.380669 1.103379 3.288642 2.987645 4.436728 2.782319 4.392123 5.008257 4.714416 5.215827 4.373689 6.104167 5.549956 6.991511 6.769381 2.440946 3.863671 4.262937 1.789155 0.000000 4.321479 2.149592 4.343415 3.277506 2.917422 2.200676 3.116743 1.107305 5.329925 4.893117 3.131343 6.763313 5.144658 2.882203 4.702524 2.552716 3.764682 3.239080 4.260774 4.047928 2.824759 3.091405 2.428546 3.973887 3.699935 0.000000 3.912316 2.142758 4.591616 2.768747 3.390481 2.224494 3.295299 1.104060 5.756642 5.198038 2.766622 7.024468 5.894892 2.899339 3.879454 3.405493 3.537428 4.319532 4.429560 4.773229 3.850838 2.454484 2.759139 3.702262 4.179251 1.783118 0.000000 5.900814 4.726330 2.173360 7.053086 2.769999 4.243059 3.399701 5.129319 1.120523 2.872123 5.794151 2.184092 2.938291 7.432946 8.261250 6.835759 8.732742 7.674135 9.399221 8.934574 2.600649 4.686677 4.586907 3.741426 3.177294 5.385152 6.139147 0.000000 4.615976 3.990149 2.102452 6.184711 2.632660 4.068490 2.506056 4.766026 1.104733 3.421678 4.796141 2.155307 4.163297 6.876911 7.188463 6.564621 8.211714 7.655818 9.104344 8.870122 3.031861 4.237448 4.787126 2.403707 2.305901 5.314150 5.638599 1.781768 0.000000 7.182149 5.659625 2.105543 7.983661 3.411558 3.940453 4.602390 5.430649 2.723097 1.104478 6.876149 2.611089 2.182537 8.417459 9.098350 8.173429 9.455154 8.987663 10.166905 9.959723 3.864683 3.795941 3.931230 4.539597 5.138333 5.945084 6.098886 3.236484 3.682951 0.000000 6.580482 4.717465 2.105996 6.896400 2.696377 2.565220 4.067210 4.107097 3.424340 1.104584 6.004705 3.967730 2.183950 7.179866 8.056955 7.011706 8.072344 7.743002 8.716183 8.571620 3.204369 2.460543 2.321991 4.192444 4.849325 4.586257 4.662426 3.869241 4.196502 1.762133 0.000000 6.537044 5.858233 2.742233 8.068178 4.105199 5.123456 4.474673 6.281593 2.184246 3.234759 6.723328 1.104638 4.301134 8.846316 8.952162 8.706412 10.058413 9.778295 10.997782 10.880775 4.732600 4.852605 5.631181 3.982933 4.690842 6.986056 6.964841 3.105375 2.544793 2.674192 3.985013 0.000000 7.540516 6.464454 2.916897 8.829696 4.297404 5.402404 5.093954 6.678706 2.213070 2.823723 7.534010 1.104612 3.268429 9.370253 9.908071 8.985874 10.586570 9.870038 11.344110 11.024858 4.552613 5.401044 5.616954 4.969676 5.199596 7.151989 7.504041 2.530159 3.095275 2.215555 3.826235 1.792081 0.000000 6.937422 6.374946 3.471220 8.600583 4.625382 5.968479 4.894206 6.972836 2.176829 4.058832 7.206423 1.105255 4.597100 9.289028 9.559167 8.921641 10.607002 9.928346 11.463056 11.165255 4.900862 5.989323 6.448853 4.648158 4.708521 7.494215 7.825515 2.537947 2.431984 3.687377 5.049716 1.791238 1.780760 0.000000 7.088438 5.026439 2.903139 7.230544 2.918623 3.339916 4.408389 4.457857 3.577456 2.217753 6.400173 4.482029 1.105584 7.143265 8.622826 6.479387 8.117752 6.899647 8.454843 7.900153 2.412421 4.026670 2.815084 5.053768 4.753498 4.356917 5.347320 3.216405 4.431067 3.114778 2.562429 5.086013 4.194699 5.300100 0.000000 7.659812 5.933398 2.903064 8.289890 3.600410 4.498131 4.915305 5.717742 2.904711 2.215922 7.237093 3.321830 1.105292 8.405229 9.617784 7.741557 9.514316 8.294216 9.966039 9.411094 3.252915 4.967617 4.258362 5.350122 5.055387 5.790111 6.654376 2.410303 3.942936 2.556148 3.114346 4.122983 2.778439 4.003035 1.787921 0.000000 8.385018 6.414033 3.518626 8.672117 4.137414 4.434747 5.653201 5.805589 4.136865 2.192466 7.784661 4.451320 1.105860 8.696574 9.990902 8.158555 9.617514 8.604440 9.997396 9.528549 3.965234 4.763577 3.848654 6.039983 6.085857 5.877127 6.556821 3.964659 5.182267 2.503671 2.503229 4.939187 3.790929 5.340152 1.785310 1.785091 0.000000 3.562406 4.171020 7.529490 2.151192 6.421845 5.770260 5.417774 4.513035 8.315258 8.531265 3.144168 9.504689 9.416367 2.993101 1.106889 4.374127 3.036955 5.413654 4.411793 5.444954 6.942754 5.700233 6.542739 5.415556 5.907700 4.987675 3.834371 8.813479 7.733546 9.277519 8.133451 9.269821 10.278423 10.055562 8.937766 10.005135 10.201162 0.000000 3.548879 4.483102 8.108007 2.133590 6.875782 6.501397 5.724610 5.086818 8.675375 9.225005 3.262677 9.974650 9.928345 2.653573 1.104107 3.801649 2.827623 4.763439 4.032437 4.873682 7.173098 6.686144 7.273918 5.920334 5.901150 5.291578 4.699811 9.001315 7.995518 10.042383 8.986925 9.897394 10.792668 10.390267 9.349701 10.384073 10.805593 1.799539 0.000000 2.258461 3.799931 7.094506 2.095774 6.072859 5.860927 4.757427 4.705533 7.582496 8.317766 2.461547 8.738376 9.221853 3.360763 1.100718 4.425253 3.999198 5.681549 5.358880 6.086368 6.584179 5.847281 6.803842 4.664332 4.984816 5.244051 4.403932 8.070640 6.818245 9.003342 8.143172 8.541110 9.629764 9.119902 8.820972 9.632993 10.129631 1.800022 1.794355 0.000000 3.622512 2.619993 5.624881 2.724810 4.188534 4.267504 3.577561 3.038408 6.055132 6.572566 2.721101 7.580418 6.719407 2.183006 4.058212 1.094784 3.440886 2.174756 3.915329 3.446031 3.858158 5.094853 4.767910 4.502156 3.459341 2.540901 3.602029 5.924292 5.668716 7.572412 6.593127 7.931857 8.173424 8.003563 5.930137 7.021050 7.638844 4.828930 4.237134 4.504956 0.000000 4.995305 4.704208 8.164423 2.695557 6.830742 5.964756 6.180181 4.504448 9.077419 8.940753 4.084480 10.434788 9.503918 2.185683 2.651373 3.443851 1.094758 3.913038 2.171294 3.441699 7.049510 6.205716 6.411832 6.561270 6.647351 4.463919 3.802120 9.351378 8.678490 9.857655 8.459849 10.383402 11.056285 11.064521 8.795996 10.167116 10.200280 2.400263 2.574420 3.747977 4.352103 0.000000 6.071401 4.839459 7.358219 4.653017 5.926037 5.761901 5.785092 4.628216 7.869119 7.958725 5.080964 9.402311 7.702813 3.447095 5.829642 2.166453 3.914427 1.096218 3.432386 2.180483 5.296601 6.724380 5.821027 6.796743 5.700463 3.658406 5.037320 7.508853 7.706468 9.042378 7.892993 9.884119 9.797408 9.866857 6.697427 8.042182 8.441330 6.430712 5.709454 6.541342 2.491092 5.009150 0.000000 6.972975 6.223363 9.450936 4.634005 8.022397 7.123945 7.675130 5.710057 10.380502 10.016158 5.922616 11.830025 10.235289 3.448604 4.948662 3.917028 2.168836 3.433045 1.096146 2.179560 7.935783 7.614443 7.245692 8.308040 8.043802 5.193875 5.196402 10.431492 10.129643 11.039118 9.522822 11.947318 12.312707 12.481714 9.343124 10.907234 10.829104 4.877301 4.601108 6.037668 5.011379 2.486240 4.344967 0.000000 7.415432 6.296127 9.128881 5.379621 7.669464 7.052370 7.540302 5.774288 9.891989 9.603460 6.321822 11.405996 9.454463 3.952867 6.188919 3.449354 3.448610 2.185675 2.184084 1.095034 7.234647 7.845256 6.999118 8.424459 7.693798 4.880109 5.712215 9.673460 9.748647 10.695709 9.285245 11.751845 11.781983 11.987485 8.432928 9.988664 10.047226 6.473401 5.872019 7.157929 4.350311 4.345637 2.519775 2.518874 0.000000 0.6408169 0.1613977 0.1405008 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12669 LenP2D= 39835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.41D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -862.578462082160 -862.571639644744 0.006822437416 -862.858969487086 -0.287329842342 -862.757673513332 0.101295973755 -862.965394677752 -0.207721164420 -862.997257584253 -0.031862906501 -862.997765918533 -0.000508334281 -862.997952680718 -0.000186762185 -862.997967541313 -0.000014860595 -862.998124845690 -0.000157304376 -862.998125721660 -0.000000875970 -862.998126020424 -0.000000298764 -862.998127199162 -0.000001178738 -862.998127301824 -0.000000102661 -862.998127307695 -0.000000005871 -862.998127307894 -0.000000000199 -862.998127307925 -0.000000000031 -862.998127308 17 8.589927935954e+02 -5.193591589164e+03 1.878773445066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. -2.00446447e-03 -1.43543766e+00 -3.21103366e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023574102 0.057987435 0.018389943 -0.001619551 0.010340460 -0.023016879 0.002459155 -0.005869994 0.010702243 0.000368460 0.000661815 0.010502062 -0.002030276 0.006089690 -0.004182163 -0.002483886 0.000807792 -0.003305511 0.003573330 0.002603933 0.011092005 0.010784592 -0.010326229 0.006075685 0.005886316 0.005594731 -0.004931571 -0.000847313 0.009306510 -0.010463069 0.019139024 -0.052138880 -0.009297565 -0.001807059 0.003540151 0.000241764 -0.001933896 -0.004121350 0.002117163 -0.011120681 0.009326432 -0.007454838 -0.007588080 0.004199336 -0.008651277 -0.004489485 0.004581268 0.004752399 0.000357220 0.002662713 -0.001016347 0.000826672 -0.005999407 0.008619718 0.007654312 -0.002280914 -0.008774076 0.006119176 -0.009241367 0.001480655 0.000566718 0.000587789 -0.000538551 0.000018407 0.003040832 0.003497318 0.000956739 -0.002628084 -0.000385695 0.002835218 -0.006869640 -0.000719105 -0.002177657 0.000901877 -0.001523419 -0.001881468 -0.000106592 -0.005057307 -0.000936348 0.001563604 0.004508097 -0.000130176 -0.001535681 0.001771588 -0.000541217 -0.002400947 -0.005199746 0.004955857 -0.002501267 0.001197748 -0.002950973 -0.000284043 0.003728141 0.003633098 0.001418153 -0.000598175 -0.005101894 -0.002872567 -0.002437951 -0.004707863 0.002339121 0.005748552 0.006060960 -0.003104396 0.001222627 -0.003525841 0.000078393 0.004619358 -0.003499024 -0.003237898 -0.004714530 0.002133578 -0.000583438 -0.000440799 0.001801091 -0.001652618 0.003480747 0.000972053 -0.005791768 0.000774567 -0.002283754 0.001681302 0.001008747 -0.001355569 0.002429261 -0.003470675 0.000112917 -0.002156580 0.003671282 0.002454574 -0.001522152 -0.003386852 0.002916647 -0.004516787 0.000363694 0.057987435 0.008878821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.014193081095 -863.014254456406 -0.000061375312 -863.014354537498 -0.000100081092 -863.014352328612 0.000002208886 -863.014356959372 -0.000004630760 -863.014358173379 -0.000001214006 -863.014358632802 -0.000000459423 -863.014358645575 -0.000000012773 -863.014358646055 -0.000000000480 -863.014358646120 -0.000000000065 -863.014358646114 0.000000000006 -863.014358646 11 8.585721494951e+02 -5.176988170073e+03 1.870514701028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717662 -14.028545 -14.022090 -13.987653 -10.010730 -9.949864 -9.933182 -9.933071 -9.922972 -9.917519 -9.917508 -9.916896 -9.907258 -9.907066 -9.904246 -9.903582 -9.902597 -9.901322 -9.886120 -9.884367 -0.947940 -0.860513 -0.853666 -0.831155 -0.767307 -0.716617 -0.685152 -0.677946 -0.674636 -0.672192 -0.648060 -0.623004 -0.581195 -0.574395 -0.555522 -0.541203 -0.538146 -0.498129 -0.495572 -0.485860 -0.456929 -0.448455 -0.429196 -0.423948 -0.415271 -0.399568 -0.395295 -0.390471 -0.387920 -0.383123 -0.376891 -0.372718 -0.369760 -0.362450 -0.356508 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0.553425 0.568663 0.576483 0.595684 0.613760 0.622228 0.642985 0.652705 0.659253 0.671123 0.679079 0.709674 0.731664 0.732876 0.762009 0.766576 0.810110 0.843789 0.860201 0.867222 0.874873 0.885932 0.904604 0.911253 0.916592 0.924155 0.927420 0.949627 0.957313 0.965254 0.972823 0.989842 1.003966 1.015646 1.024913 1.035182 1.048300 1.060927 1.069468 1.073217 1.081175 1.095377 1.111788 1.114847 1.129002 1.135097 1.144021 1.156135 1.164810 1.176044 1.187187 1.202591 1.207442 1.227311 1.235955 1.261525 1.292239 1.310824 1.333681 1.360624 1.369033 1.420863 1.492051 1.545675 1.560578 1.606612 1.706774 22.319752 22.438350 22.487769 22.540438 22.556986 22.560761 22.567135 22.574570 22.590220 22.637537 22.639862 22.644066 22.658386 22.670397 22.682913 22.773814 31.520354 31.561638 31.571123 41.577070 29.117757 22.046027 22.046104 22.049203 15.958598 15.956838 15.958718 15.958095 15.957355 15.958210 15.959347 15.957299 15.955941 15.955928 15.954667 15.954463 15.956191 15.956187 15.957372 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57.388560 57.381057 57.392687 57.376668 57.396553 57.381213 80.073183 80.071001 80.070166 105.844713 8.585721494951D+02 PT9288.800S 2017-11-19T12:08:52.000+01:00 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.259810 -0.187013 -0.125932 -0.286758 -0.044743 -0.505532 -0.403938 -0.393124 -0.324780 -0.353221 0.205706 -0.704804 -0.709484 0.438853 -0.640164 -0.350149 -0.409633 -0.225562 -0.214018 -0.254018 0.214868 0.225112 0.228284 0.260543 0.222478 0.229510 0.243309 0.185826 0.230822 0.209298 0.221255 0.238827 0.210962 0.212097 0.227861 0.220786 0.222555 0.223464 0.233212 0.271413 0.269346 0.252731 0.231326 0.229885 0.232354 0.00000 -9.94986 -9.93318 -9.93307 -9.92297 -9.91752 -9.91751 -9.91690 -9.90726 -9.90707 -9.90425 -9.90358 -9.90260 -9.90132 -9.88612 -9.88437 -0.94794 -0.86051 -0.85367 -0.83116 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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 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-0.04961 -0.01098 0.00016 -0.02477 -0.00735 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13250 0.85922 0.96912 0.86307 1.28102 1.04564 1.05695 0.43483 0.26735 0.38370 1.15919 0.83108 0.82047 0.68409 0.95941 1.02501 1.09443 0.14053 0.14909 0.30323 1.15941 0.83085 0.82952 0.77176 0.88763 1.09467 1.02315 0.06344 0.27055 0.17433 1.15912 0.83109 0.80789 0.75067 0.95506 0.95461 1.18190 0.11900 0.08437 0.41678 1.17438 0.81405 0.72840 0.56875 0.80589 0.88946 0.88863 -0.02388 0.11059 0.07055 1.17427 0.81414 0.72206 0.65943 0.84814 0.93192 0.88904 0.09116 0.24197 0.13850 1.17433 0.81416 0.73374 0.64450 0.76303 0.92439 0.94414 0.04892 0.12026 0.22674 1.17433 0.81419 0.73140 0.65195 0.91637 0.84575 0.86849 0.10142 0.12320 0.15178 1.17433 0.81424 0.73139 0.62195 0.88191 0.92101 0.82455 0.06553 0.17318 0.11536 1.17433 0.81423 0.73110 0.63962 0.91693 0.82608 0.88603 0.15801 0.08451 0.15312 1.17444 0.81432 0.78532 0.17926 0.84619 0.85382 0.80373 0.12313 0.08538 0.15005 1.17424 0.81434 0.72401 0.69456 0.87091 0.91531 0.92398 0.14204 0.22511 0.23621 1.17425 0.81440 0.72484 0.67910 0.91572 0.87986 0.91080 0.24191 0.15950 0.20153 1.17441 0.81404 0.76429 0.33486 0.86663 0.82369 0.87352 -0.00168 -0.02754 -0.03472 1.17425 0.81436 0.73260 0.71808 0.90789 0.84194 0.93866 0.17983 0.15034 0.19093 1.17435 0.81405 0.75043 0.52317 0.88862 0.88848 0.84778 0.21346 0.08402 0.17025 1.17434 0.81408 0.74800 0.54382 0.87041 0.89942 0.85664 0.14447 0.11519 0.21091 1.17442 0.81413 0.75507 0.52765 0.85678 0.88703 0.85862 0.06634 0.11180 0.17397 1.17442 0.81413 0.75470 0.53497 0.87120 0.87886 0.85183 0.18178 0.03065 0.13155 1.17439 0.81420 0.75185 0.53456 0.86285 0.89842 0.84961 0.11438 0.15790 0.10222 0.51463 0.28112 0.51055 0.25853 0.51480 0.25450 0.50832 0.24000 0.51574 0.24292 0.51401 0.24425 0.51379 0.24551 0.51292 0.30987 0.52006 0.24247 0.51801 0.25434 0.51987 0.24756 0.50823 0.26028 0.51285 0.27176 0.50962 0.27290 0.51208 0.26632 0.51159 0.26385 0.50880 0.27315 0.51296 0.27122 0.51132 0.25346 0.50338 0.21245 0.51445 0.22065 0.51647 0.24404 0.51628 0.25897 0.51635 0.26011 0.51585 0.25642 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.293395 -0.166525 -0.105305 -0.260486 -0.026815 -0.510627 -0.394222 -0.378870 -0.323461 -0.383954 0.184354 -0.720699 -0.701929 0.412507 -0.648860 -0.354603 -0.377268 -0.225811 -0.224088 -0.260388 0.204248 0.230916 0.230699 0.251683 0.241341 0.241737 0.240699 0.177215 0.237469 0.227658 0.232575 0.231493 0.215388 0.217484 0.221596 0.224561 0.218056 0.215817 0.235219 0.284166 0.264896 0.239497 0.224757 0.223540 0.227734 0.00000 -3.17958655e-01 -1.38645729e+00 -5.45068462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8082 -3.5240 -1.3854 3.8719 -109.4237 -128.0670 -119.3710 2.8931 -7.2648 -5.0190 9.5302 -9.1131 -0.4171 2.8931 -7.2648 -5.0190 35.3041 -16.8932 2.2538 30.1074 -1.2025 -18.1588 11.4077 2.9362 -7.7781 -19.0079 -8001.7425 -1889.7309 -602.8003 -39.1074 -83.1811 -66.3282 -90.6007 82.8243 -39.6341 -1564.8134 -1464.1925 -401.2191 10.5077 44.7511 -11.2361 0 -863.0143586 5.593E-9 2.329E-5 7.0854393,-6.7753486,-0.3100907,2.150967,-5.4012137,-3.7314702 C01 [X(C16H25N3O1)] -0.3179587 -1.3864573 -0.5450685 @ 0.000013573 -0.000006175 -0.000015217 0.000001511 -0.000040966 -0.000001274 0.000043677 -0.000011529 -0.000030795 -0.000094810 0.000009778 -0.000010771 0.000003637 0.000019840 -0.000012009 -0.000013149 0.000024299 0.000012962 0.000020561 0.000002212 0.000041157 0.000022284 -0.000023155 0.000054687 -0.000063240 0.000061362 0.000061869 -0.000023540 -0.000026574 -0.000009406 0.000035913 0.000016277 -0.000040244 0.000019426 -0.000010536 -0.000005434 -0.000003249 -0.000000416 0.000003078 0.000020083 -0.000080637 0.000069487 0.000053158 0.000051476 0.000038210 -0.000014282 0.000021426 -0.000017471 0.000017736 -0.000008507 -0.000023588 0.000000544 -0.000000285 0.000004513 0.000015222 -0.000026680 -0.000000189 -0.000003474 0.000025158 0.000007112 0.000003462 0.000012016 0.000007845 -0.000007232 -0.000025729 0.000000108 0.000000710 -0.000015832 0.000005627 -0.000007516 0.000003612 -0.000028545 0.000013062 0.000009385 -0.000031102 0.000004882 0.000007404 -0.000013340 0.000000549 -0.000004742 -0.000022249 0.000000049 0.000008404 -0.000007927 0.000001854 0.000008458 -0.000007872 -0.000000524 -0.000009540 0.000004624 -0.000005163 -0.000012500 0.000005129 -0.000004100 0.000012534 -0.000002786 0.000009256 0.000011157 0.000007028 -0.000001493 0.000020460 -0.000015178 -0.000008732 -0.000000827 0.000011960 -0.000000210 0.000007182 0.000004358 0.000002506 -0.000004092 0.000021105 -0.000005296 -0.000001711 -0.000025890 -0.000001256 -0.000002132 -0.000032314 -0.000012449 -0.000013067 -0.000042197 -0.000008922 0.000017386 -0.000001605 -0.000019599 -0.000022144 0.000002465 0.000002552 0.000012160 0.000009507 -0.000005033 -0.000012235 0.000010081 -0.000002937 -0.000001976 0.000014494 250.19069999999988 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211603 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22999.inp" -scrdir="/scratch/" chk=000211603-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211603 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000065 0.079089 0.025715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.8869913794 250 580 250 75 75 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 45 45 45 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 0 250.19069999999988 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319760 0.000000 5.171337 3.687088 0.000000 2.361514 2.403865 6.064190 0.000000 4.252584 2.393073 1.484154 4.781306 0.000000 4.521698 2.377358 2.543223 4.392345 1.552455 0.000000 2.760832 1.485671 2.517661 3.765561 1.552282 2.418280 0.000000 3.693513 1.487279 3.773789 2.982415 2.432456 1.544048 2.461727 0.000000 5.441370 4.397050 1.491236 6.738154 2.463083 3.865997 2.973672 4.851409 0.000000 6.528667 4.795219 1.489112 7.126472 2.489725 2.986807 3.858160 4.463628 2.501392 0.000000 1.274621 1.385593 4.879550 1.431087 3.707608 3.674067 2.464168 2.576671 5.419884 6.085372 0.000000 6.620512 5.785901 2.535894 8.088212 3.849423 5.071758 4.349275 6.207600 1.539545 3.006561 6.738104 0.000000 7.395665 5.488522 2.592623 7.802036 3.162984 3.725116 4.643365 5.044359 3.154519 1.554713 6.845089 3.724427 0.000000 3.608344 2.988502 6.556908 1.427772 5.134673 4.618146 4.426780 3.077333 7.293746 7.451110 2.529272 8.738897 7.882093 0.000000 2.800131 3.685553 7.211813 1.481110 6.048482 5.631482 4.902558 4.308076 7.844368 8.322804 2.468516 9.093788 9.128462 2.497181 0.000000 4.073276 3.073723 6.302178 2.489897 4.826786 4.562437 4.297682 3.146748 6.907008 7.147093 3.021923 8.423086 7.319119 1.424804 3.737163 0.000000 4.816500 4.250204 7.715780 2.467232 6.306218 5.541201 5.726520 4.025021 8.574424 8.480583 3.786281 9.999112 8.897715 1.423357 2.932633 2.447485 0.000000 5.480044 4.342524 7.250104 3.774158 5.773397 5.420476 5.497904 4.105376 7.881272 7.913135 4.423170 9.412362 7.858002 2.460308 4.883347 1.409628 2.818335 0.000000 6.051974 5.241209 8.506426 3.761590 7.055764 6.268159 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4.686677 4.586907 3.741426 3.177295 5.385152 6.139147 0.000000 4.615976 3.990148 2.102451 6.184711 2.632660 4.068490 2.506056 4.766026 1.104733 3.421678 4.796140 2.155308 4.163297 6.876911 7.188462 6.564621 8.211714 7.655818 9.104343 8.870122 3.031861 4.237448 4.787126 2.403707 2.305901 5.314150 5.638599 1.781768 0.000000 7.182149 5.659625 2.105544 7.983661 3.411558 3.940453 4.602391 5.430650 2.723098 1.104479 6.876149 2.611090 2.182537 8.417459 9.098350 8.173429 9.455155 8.987663 10.166905 9.959723 3.864683 3.795942 3.931231 4.539597 5.138333 5.945084 6.098887 3.236483 3.682952 0.000000 6.580483 4.717466 2.105996 6.896400 2.696376 2.565220 4.067210 4.107097 3.424340 1.104584 6.004705 3.967730 2.183950 7.179866 8.056955 7.011706 8.072345 7.743002 8.716184 8.571620 3.204370 2.460543 2.321992 4.192443 4.849326 4.586257 4.662426 3.869240 4.196502 1.762133 0.000000 6.537044 5.858232 2.742233 8.068178 4.105199 5.123455 4.474673 6.281593 2.184246 3.234759 6.723327 1.104637 4.301134 8.846316 8.952162 8.706412 10.058413 9.778295 10.997782 10.880774 4.732599 4.852605 5.631180 3.982932 4.690842 6.986056 6.964841 3.105374 2.544793 2.674192 3.985012 0.000000 7.540516 6.464454 2.916897 8.829696 4.297404 5.402404 5.093955 6.678707 2.213071 2.823723 7.534009 1.104612 3.268429 9.370253 9.908071 8.985874 10.586571 9.870038 11.344110 11.024858 4.552612 5.401044 5.616954 4.969676 5.199597 7.151989 7.504041 2.530159 3.095276 2.215555 3.826235 1.792081 0.000000 6.937423 6.374946 3.471221 8.600583 4.625382 5.968479 4.894206 6.972836 2.176830 4.058832 7.206423 1.105255 4.597100 9.289029 9.559167 8.921641 10.607002 9.928346 11.463057 11.165255 4.900862 5.989323 6.448854 4.648158 4.708521 7.494215 7.825515 2.537947 2.431985 3.687378 5.049716 1.791238 1.780761 0.000000 7.088438 5.026439 2.903140 7.230544 2.918623 3.339917 4.408389 4.457857 3.577457 2.217753 6.400173 4.482030 1.105584 7.143265 8.622826 6.479387 8.117752 6.899646 8.454843 7.900152 2.412421 4.026670 2.815084 5.053768 4.753499 4.356917 5.347320 3.216406 4.431067 3.114778 2.562430 5.086013 4.194700 5.300100 0.000000 7.659813 5.933398 2.903064 8.289891 3.600410 4.498131 4.915305 5.717743 2.904711 2.215922 7.237093 3.321831 1.105291 8.405229 9.617784 7.741557 9.514316 8.294216 9.966039 9.411094 3.252915 4.967617 4.258362 5.350122 5.055388 5.790111 6.654376 2.410303 3.942937 2.556148 3.114346 4.122983 2.778439 4.003036 1.787921 0.000000 8.385018 6.414033 3.518626 8.672117 4.137413 4.434747 5.653200 5.805588 4.136864 2.192466 7.784660 4.451320 1.105860 8.696573 9.990901 8.158554 9.617514 8.604439 9.997396 9.528549 3.965233 4.763577 3.848654 6.039983 6.085857 5.877127 6.556821 3.964659 5.182267 2.503671 2.503229 4.939187 3.790929 5.340152 1.785310 1.785090 0.000000 3.562405 4.171019 7.529489 2.151191 6.421844 5.770259 5.417773 4.513035 8.315257 8.531265 3.144168 9.504689 9.416367 2.993101 1.106889 4.374127 3.036955 5.413653 4.411793 5.444954 6.942754 5.700233 6.542738 5.415555 5.907699 4.987674 3.834371 8.813478 7.733545 9.277519 8.133450 9.269820 10.278423 10.055561 8.937766 10.005135 10.201161 0.000000 3.548879 4.483102 8.108007 2.133590 6.875782 6.501397 5.724610 5.086818 8.675375 9.225005 3.262677 9.974651 9.928345 2.653573 1.104107 3.801648 2.827622 4.763438 4.032437 4.873682 7.173099 6.686144 7.273918 5.920334 5.901150 5.291578 4.699811 9.001315 7.995517 10.042383 8.986926 9.897394 10.792668 10.390267 9.349701 10.384073 10.805593 1.799539 0.000000 2.258460 3.799931 7.094506 2.095774 6.072860 5.860927 4.757427 4.705533 7.582496 8.317766 2.461548 8.738376 9.221853 3.360764 1.100718 4.425253 3.999198 5.681549 5.358880 6.086368 6.584179 5.847281 6.803841 4.664333 4.984815 5.244051 4.403933 8.070640 6.818245 9.003343 8.143173 8.541110 9.629764 9.119902 8.820972 9.632993 10.129631 1.800022 1.794356 0.000000 3.622512 2.619994 5.624881 2.724810 4.188535 4.267504 3.577561 3.038408 6.055132 6.572566 2.721102 7.580419 6.719407 2.183005 4.058212 1.094784 3.440886 2.174756 3.915329 3.446031 3.858158 5.094853 4.767910 4.502156 3.459342 2.540901 3.602029 5.924292 5.668716 7.572413 6.593128 7.931857 8.173425 8.003564 5.930137 7.021051 7.638844 4.828929 4.237134 4.504956 0.000000 4.995304 4.704208 8.164423 2.695557 6.830742 5.964756 6.180181 4.504448 9.077419 8.940753 4.084480 10.434788 9.503918 2.185683 2.651373 3.443851 1.094758 3.913038 2.171294 3.441698 7.049510 6.205715 6.411832 6.561270 6.647350 4.463919 3.802119 9.351378 8.678490 9.857656 8.459849 10.383402 11.056285 11.064521 8.795995 10.167116 10.200280 2.400264 2.574420 3.747977 4.352103 0.000000 6.071402 4.839459 7.358219 4.653017 5.926038 5.761902 5.785092 4.628215 7.869118 7.958725 5.080965 9.402311 7.702813 3.447095 5.829642 2.166454 3.914427 1.096218 3.432386 2.180483 5.296602 6.724380 5.821027 6.796743 5.700463 3.658407 5.037321 7.508853 7.706468 9.042378 7.892994 9.884119 9.797408 9.866858 6.697427 8.042183 8.441330 6.430712 5.709454 6.541343 2.491092 5.009150 0.000000 6.972975 6.223364 9.450936 4.634005 8.022398 7.123946 7.675130 5.710057 10.380502 10.016158 5.922616 11.830026 10.235290 3.448603 4.948662 3.917028 2.168836 3.433045 1.096146 2.179561 7.935783 7.614444 7.245692 8.308039 8.043801 5.193876 5.196402 10.431493 10.129643 11.039119 9.522822 11.947318 12.312708 12.481714 9.343124 10.907235 10.829104 4.877301 4.601108 6.037669 5.011379 2.486240 4.344968 0.000000 7.415433 6.296128 9.128881 5.379621 7.669464 7.052370 7.540302 5.774288 9.891989 9.603459 6.321823 11.405997 9.454463 3.952867 6.188920 3.449354 3.448610 2.185675 2.184084 1.095034 7.234648 7.845256 6.999118 8.424459 7.693798 4.880109 5.712215 9.673460 9.748647 10.695710 9.285246 11.751845 11.781983 11.987486 8.432928 9.988664 10.047225 6.473401 5.872020 7.157930 4.350311 4.345637 2.519775 2.518875 0.000000 C16H25N3O 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 0 250.19069999999988 AuxInfo=1/0/N:12,13,15,9,10,20,18,19,16,17,6,8,7,14,5,11,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,20.1/rA:45O1NNNCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s3;s3;s1s2s4;s9;s10;s4;s4;s14;s14;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6408169 0.1613977 0.1405008 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= 14535 NPrTT= 72885 LenC2= 12669 LenP2D= 39835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.41D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -862.595476473158 -862.519775180865 0.075701292293 -862.851692515980 -0.331917335115 -862.807684684511 0.044007831468 -862.953158266176 -0.145473581664 -863.013168834476 -0.060010568301 -863.013893024692 -0.000724190216 -863.014132826362 -0.000239801670 -863.014137920759 -0.000005094396 -863.014408685431 -0.000270764673 -863.014411620052 -0.000002934621 -863.014410548081 0.000001071971 -863.014412291916 -0.000001743835 -863.014412358810 -0.000000066894 -863.014412364133 -0.000000005323 -863.014412364337 -0.000000000204 -863.014412364354 -0.000000000017 -863.014412364383 -0.000000000029 -863.014412364 18 8.585718851578e+02 -5.176987790871e+03 1.870514501970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.18D+02 8.64D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 9.96D+01 2.43D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.40D-01 5.73D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.53D-05 6.51D-04. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.04D-12 6.99D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.27D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.110 -21.314 201.479 -15.831 -7.195 149.330 351.426 -52.571 381.792 -43.968 -22.033 277.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5817.300S 2017-11-19T12:33:16.000+01:00 -18.71766 -14.02855 -14.02211 -13.98765 -10.01074 -9.94987 -9.93318 -9.93307 -9.92298 -9.91752 -9.91751 -9.91690 -9.90726 -9.90707 -9.90425 -9.90359 -9.90259 -9.90132 -9.88612 -9.88437 -0.94794 -0.86052 -0.85367 -0.83116 -0.76732 -0.71662 -0.68515 -0.67794 -0.67464 -0.67219 -0.64806 -0.62300 -0.58120 -0.57440 -0.55553 -0.54120 -0.53815 -0.49814 -0.49557 -0.48586 -0.45693 -0.44846 -0.42920 -0.42395 -0.41527 -0.39957 -0.39529 -0.39047 -0.38792 -0.38312 -0.37689 -0.37272 -0.36976 -0.36245 -0.35651 -0.34733 -0.34162 -0.33430 -0.33018 -0.32947 -0.32335 -0.31516 -0.31311 -0.30980 -0.30470 -0.30207 -0.29654 -0.29203 -0.28548 -0.25085 -0.22602 -0.20455 -0.19268 -0.17889 -0.16176 -0.03860 -0.03758 0.00522 0.06751 0.07045 0.08123 0.08685 0.08947 0.09252 0.09844 0.10218 0.10579 0.11266 0.11688 0.12253 0.12468 0.13052 0.13738 0.13896 0.14097 0.14583 0.14859 0.15274 0.15793 0.15947 0.16317 0.16596 0.17081 0.17583 0.17786 0.18226 0.18420 0.19233 0.19640 0.19803 0.20691 0.21117 0.21764 0.22230 0.23574 0.23770 0.24277 0.24643 0.24942 0.25682 0.26025 0.26717 0.27069 0.27114 0.27691 0.29526 0.30275 0.30447 0.31390 0.31497 0.32328 0.33057 0.33635 0.34558 0.34749 0.35043 0.35906 0.36301 0.36865 0.37283 0.37374 0.38719 0.39003 0.39586 0.40467 0.40615 0.40932 0.41336 0.41806 0.42311 0.43372 0.43724 0.44040 0.44896 0.45404 0.47075 0.48679 0.48870 0.49856 0.50434 0.50778 0.51517 0.53041 0.55343 0.56864 0.57647 0.59569 0.61376 0.62222 0.64296 0.65270 0.65924 0.67109 0.67908 0.70967 0.73165 0.73286 0.76201 0.76656 0.81010 0.84378 0.86019 0.86722 0.87487 0.88593 0.90460 0.91125 0.91659 0.92415 0.92742 0.94962 0.95731 0.96525 0.97282 0.98984 1.00396 1.01562 1.02491 1.03517 1.04829 1.06093 1.06946 1.07322 1.08118 1.09538 1.11178 1.11484 1.12901 1.13510 1.14402 1.15613 1.16481 1.17604 1.18718 1.20259 1.20744 1.22731 1.23595 1.26152 1.29224 1.31081 1.33367 1.36061 1.36903 1.42087 1.49204 1.54567 1.56056 1.60661 1.70677 22.31975 22.43834 22.48777 22.54044 22.55698 22.56076 22.56713 22.57457 22.59022 22.63753 22.63986 22.64406 22.65838 22.67040 22.68291 22.77381 31.52034 31.56164 31.57111 41.57707 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.293384 -0.166337 -0.105361 -0.260454 -0.026744 -0.510457 -0.394515 -0.379014 -0.323425 -0.384049 0.184174 -0.720685 -0.701860 0.412572 -0.648752 -0.354586 -0.377298 -0.225826 -0.224089 -0.260349 0.204242 0.230898 0.230672 0.251730 0.241385 0.241750 0.240713 0.177213 0.237450 0.227694 0.232572 0.231493 0.215393 0.217484 0.221586 0.224561 0.218048 0.215809 0.235204 0.284134 0.264853 0.239516 0.224762 0.223552 0.227725 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 O N N N C C C C C C C C C C C C C C C C -0.293384 -0.166337 -0.105361 -0.260454 0.177498 -0.048887 0.098601 0.103449 0.091238 0.076217 0.184174 -0.056315 -0.037665 0.412572 0.086394 -0.089733 -0.137782 -0.001064 -0.000537 -0.032624 0.00000 -3.25444801e-01 -1.41064802e+00 -4.73688642e-01 2.44110261e+02 -2.13135253e+01 2.01478837e+02 -1.58307492e+01 -7.19469963e+00 1.49329692e+02 -0.0004 0.0001 0.0004 6.4968 8.7058 22.9444 28.4278 37.2935 45.6056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1632 37.1155 45.4665 77.6814 79.0541 84.2164 98.4074 119.3069 137.3955 148.9211 164.2393 179.3986 197.0262 202.4600 225.6957 248.3815 259.7681 286.9510 310.7243 321.5742 351.9895 379.4882 394.3896 409.2210 413.5643 446.0819 470.1808 513.2727 524.5717 566.1111 591.9771 614.7810 655.3450 698.0837 713.8355 728.2381 763.4891 766.6413 777.1024 812.0520 835.2871 847.8439 862.6246 887.7352 900.3257 906.7607 945.7334 966.8692 979.4482 983.9084 987.9573 991.8868 1007.0145 1027.4644 1049.2725 1064.1723 1078.2494 1082.0196 1090.0684 1097.7275 1113.5561 1123.9943 1126.5307 1165.0892 1170.5258 1173.5335 1187.3496 1189.1643 1200.8825 1205.6980 1219.5459 1231.6237 1276.8705 1284.9529 1296.0685 1305.3873 1309.8766 1318.5654 1326.4332 1340.1813 1341.8918 1355.9831 1363.1415 1376.6652 1381.2385 1384.0392 1391.0821 1427.3963 1445.4109 1464.8571 1468.3950 1470.5393 1479.0545 1483.0628 1483.2471 1486.2278 1489.7856 1491.2171 1493.4282 1497.8358 1502.3374 1571.9013 1586.8023 1614.2435 2832.3421 2851.4823 2972.4117 2979.6336 2980.7878 2986.0856 2991.3184 3006.4915 3012.9397 3033.3811 3052.2307 3054.5726 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