Gaussian 09 GINC-KIMIK2030 CBGUSER 000048267 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6677.inp" -scrdir="/scratch/" chk=000048267.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048267 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 9 10 10 24 25 5 6 10 26 12 14 13 15 8 9 27 28 11 29 30 31 32 20 21 16 33 17 34 18 35 19 36 22 37 23 38 22 39 23 40 24 41 25 42 43 44 45 46 1.4312 1.3684 1.2246 1.3519 1.3519 1.4915 1.5355 1.5386 1.1023 1.3948 1.395 1.3734 1.3735 1.5277 1.5223 1.0974 1.0966 1.5071 1.0976 1.0978 1.096 1.0963 1.3825 1.3824 1.3949 1.0868 1.3949 1.0836 1.395 1.0864 1.3949 1.0853 1.3947 1.0861 1.3947 1.0862 1.395 1.0862 1.3949 1.0861 1.3856 1.0842 1.3856 1.0841 1.086 1.0861 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 24 5 5 5 6 6 10 4 4 12 4 4 13 8 8 8 9 9 27 7 7 7 11 11 29 1 1 1 7 7 31 1 1 2 8 8 20 5 5 16 6 6 17 5 5 18 6 6 19 12 12 22 13 13 23 14 14 22 15 15 23 11 11 24 11 11 25 16 16 18 17 17 19 3 3 20 3 3 21 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 25 6 10 26 10 26 26 12 14 14 13 15 15 9 27 28 27 28 28 11 29 30 29 30 30 7 31 32 31 32 32 2 4 4 20 21 21 16 33 33 17 34 34 18 35 35 19 36 36 22 37 37 23 38 38 22 39 39 23 40 40 24 41 41 25 42 42 18 43 43 19 44 44 20 45 45 21 46 46 115.6246 116.3686 113.0702 114.9195 106.5003 111.5875 106.3483 103.4149 119.9963 119.9995 120.0042 118.4103 118.4108 123.1789 111.5747 109.0881 110.4858 109.1456 109.214 107.2244 111.7089 110.7522 110.073 109.069 109.4141 105.6345 108.8725 109.3783 109.5434 109.5571 110.2596 109.2142 125.0948 109.0759 125.8095 119.5494 119.5637 120.8869 120.0013 120.7927 119.206 118.417 123.4401 118.1293 119.9869 121.7439 118.2641 118.3984 122.0592 119.5422 120.0052 119.9999 119.9949 119.9935 120.0255 119.9801 120.0058 120.0082 119.9858 120.007 120.0031 119.9898 117.3393 122.0927 120.568 117.3251 122.1049 120.5699 119.9967 120.0051 119.9982 120.0051 119.9987 119.9961 124.0312 115.183 120.7857 124.0488 115.166 120.7852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 25 25 24 24 6 6 10 10 26 26 5 5 10 10 26 26 5 5 6 6 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 29 29 30 30 8 8 21 21 8 8 20 20 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 11 11 41 41 11 11 42 42 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 10 10 24 24 25 25 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 31 32 2 4 20 45 21 46 12 14 12 14 12 14 13 15 13 15 13 15 1 2 1 2 1 2 16 33 16 33 18 35 18 35 17 34 17 34 19 36 19 36 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 20 21 20 21 20 21 24 41 24 41 25 42 25 42 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 3 45 3 45 3 46 3 46 -179.9996 -60.3137 59.3591 0.0055 178.4629 0.0013 179.9608 -0.0129 -179.9564 80.3167 -99.701 -149.978 30.0043 -36.1227 143.8596 41.4048 -138.622 -89.9748 89.9984 157.9341 -22.0927 58.7834 -122.773 -170.7872 7.6564 -56.8602 121.5834 179.9913 -0.0802 0.009 179.9374 -179.9846 0.8525 -0.0023 -179.1652 179.9898 1.3587 0.0179 -178.6131 -179.9912 -0.1611 -0.0193 179.8107 -178.152 60.0518 -56.3905 61.1821 -60.6141 -177.0564 -56.4493 -178.2455 65.3122 -59.3771 -178.9518 60.8227 61.2552 -58.3196 -178.545 178.1875 58.6127 -61.6128 -89.9494 89.9991 32.812 -147.2395 147.9099 -32.1416 179.9491 0.0674 0.0013 -179.8803 -179.9593 -0.0763 -0.0116 179.8714 -0.0076 179.9646 -179.9372 0.035 -0.0151 -179.6926 178.6896 -0.9879 -0.0058 -179.8264 179.186 -0.6346 0.0178 179.9379 -179.8166 0.1034 -0.0004 179.9525 -179.9726 -0.0197 0.0145 -179.9073 179.6922 -0.2296 0.0071 -179.9459 179.8278 -0.1252 -0.0159 179.9059 -179.9359 -0.0141 0.0041 -179.9532 179.8877 -0.0696 0.018 179.9585 -179.8669 0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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= 18528 NPrTT= 94983 LenC2= 15254 LenP2D= 47118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00111 0.00183 0.00302 0.00372 0.00465 0.00789 0.01549 0.01611 0.01746 0.02132 0.02146 0.02151 0.02156 0.02156 0.02157 0.02158 0.02160 0.02160 0.02162 0.02178 0.02216 0.02242 0.02285 0.02288 0.02292 0.02301 0.02304 0.02310 0.02317 0.02352 0.02365 0.02540 0.02731 0.03649 0.04204 0.04489 0.04896 0.05306 0.05418 0.05531 0.05647 0.06415 0.06496 0.08343 0.09078 0.11088 0.12245 0.12799 0.13271 0.15222 0.15893 0.15952 0.15970 0.15996 0.15997 0.16000 0.16000 0.16001 0.16005 0.16011 0.16015 0.16030 0.16115 0.18241 0.19090 0.20513 0.21671 0.21848 0.21995 0.22003 0.22004 0.22043 0.22240 0.22635 0.22926 0.23526 0.23769 0.24054 0.24438 0.24809 0.26401 0.27847 0.28274 0.28685 0.29687 0.30106 0.30833 0.31842 0.33510 0.33903 0.33949 0.33998 0.34080 0.34106 0.34228 0.34883 0.35189 0.35253 0.35261 0.35264 0.35267 0.35274 0.35312 0.35334 0.35390 0.35476 0.35498 0.35531 0.35682 0.37060 0.39511 0.42188 0.42544 0.42974 0.43428 0.43748 0.45256 0.46280 0.46416 0.46448 0.46538 0.46648 0.47381 0.48321 0.48561 0.49807 0.50126 0.51854 0.53956 0.54288 0.89282 RFO step: Lambda=-4.97978532D-08. 1 2 0.00103224 0.00000053 0.00000024 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.83006 2.63829 2.36686 2.58457 2.58290 2.90783 2.91509 2.89516 2.08515 2.68095 2.67963 2.67829 2.67700 2.93819 2.88690 2.09025 2.09351 2.86871 2.08882 2.09227 2.08771 2.08983 2.68159 2.67963 2.66789 2.07334 2.66774 2.06860 2.67150 2.06912 2.67155 2.07339 2.67252 2.07083 2.67384 2.07079 2.67034 2.07110 2.67052 2.07081 2.66915 2.07164 2.67108 2.07164 2.07065 2.07068 2.07159 2.07163 2.02330 2.03341 1.96905 1.96777 1.88567 1.90649 1.87555 1.85327 2.05878 2.14972 2.07417 2.11904 2.08480 2.07931 1.97159 1.91463 1.91340 1.90914 1.88750 1.86435 1.95334 1.88791 1.90040 1.92639 1.92140 1.87221 1.86745 1.88749 1.88948 1.96019 1.96425 1.89225 2.14132 1.92620 2.21548 2.11621 2.12592 2.04059 2.10910 2.08538 2.08867 2.09920 2.09111 2.09288 2.09948 2.08876 2.09486 2.10510 2.08716 2.09092 2.09508 2.09146 2.09665 2.10105 2.08916 2.09298 2.10390 2.08591 2.09337 2.09451 2.09204 2.09663 2.08846 2.10279 2.09190 2.08863 2.10350 2.09103 2.08461 2.09851 2.10005 2.08718 2.09825 2.09775 2.15773 2.01814 2.10731 2.15754 2.01877 2.10687 3.12681 -1.04116 1.00565 -0.00944 3.11255 0.00153 -3.13619 -0.00221 3.13657 1.54425 -1.56248 -2.56903 0.60743 -0.52653 2.64993 0.94682 -2.20383 -1.25632 1.87621 3.02349 -0.12717 2.10472 -1.05751 -1.97459 1.14637 0.04311 -3.11912 -3.10359 0.02936 0.00468 3.13763 3.10555 -0.04984 -0.00088 3.12691 3.13524 -0.00486 0.00268 -3.13742 -3.13837 0.00260 -0.00563 3.13535 3.11981 0.99392 -1.03525 0.98495 -1.14094 3.11308 -1.05711 3.10019 1.07102 -1.12082 3.09384 0.95248 1.01710 -1.05142 3.09040 3.04141 0.97288 -1.16848 -1.43474 1.67309 0.66889 -2.50646 2.73239 -0.44296 3.10846 -0.04175 -0.00096 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0.00177 0.00201 0.00159 0.00184 0.00027 0.00022 0.00004 -0.00001 -0.00013 -0.00023 0.00010 0.00000 0.00010 0.00002 0.00009 0.00001 -0.00005 -0.00004 -0.00006 -0.00005 0.00000 0.00004 0.00001 0.00005 -0.00003 -0.00001 0.00002 0.00004 -0.00004 -0.00005 0.00005 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00004 0.00002 0.00002 0.00000 -0.00015 0.00010 -0.00010 0.00015 -0.00014 0.00002 -0.00005 0.00011 -0.00007 0.00006 -0.00005 0.00001 -0.00002 -0.00004 -0.00001 0.00008 0.00001 0.00001 -0.00003 -0.00005 0.00002 -0.00016 0.00011 0.00000 0.00002 0.00011 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00006 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00022 0.00002 0.00022 -0.00001 -0.00005 -0.00029 0.00003 0.00010 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00008 0.00007 0.00001 -0.00012 -0.00004 -0.00001 0.00007 0.00010 0.00007 -0.00012 -0.00007 -0.00004 0.00004 -0.00002 0.00009 -0.00014 0.00000 0.00003 0.00009 -0.00015 0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00079 -0.00094 -0.00087 -0.00024 -0.00021 0.00008 -0.00011 0.00005 -0.00008 0.00013 -0.00005 -0.00009 -0.00028 0.00000 -0.00019 -0.00083 -0.00106 -0.00076 -0.00099 -0.00074 -0.00097 0.00046 0.00049 0.00051 0.00054 0.00045 0.00049 -0.00034 -0.00034 -0.00017 -0.00016 0.00031 0.00034 0.00012 0.00015 -0.00019 -0.00019 0.00004 0.00004 0.00024 0.00014 0.00002 -0.00008 0.00015 0.00019 0.00015 0.00020 0.00024 0.00020 0.00016 0.00020 0.00017 0.00024 0.00031 0.00038 0.00030 0.00037 0.00044 0.00020 0.00027 0.00034 0.00091 0.00107 0.00100 0.00116 0.00083 0.00098 0.00020 0.00019 0.00004 0.00004 -0.00007 -0.00018 0.00008 -0.00003 0.00010 0.00004 0.00010 0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00005 -0.00004 0.00005 0.00006 0.00001 -0.00003 0.00007 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00005 -0.00001 -0.00010 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00013 0.00007 -0.00013 0.00007 -0.00014 0.00000 -0.00002 0.00011 2.82998 2.63835 2.36681 2.58458 2.58288 2.90779 2.91508 2.89524 2.08517 2.68096 2.67961 2.67824 2.67703 2.93803 2.88701 2.09025 2.09353 2.86883 2.08884 2.09229 2.08772 2.08980 2.68161 2.67962 2.66790 2.07335 2.66780 2.06861 2.67151 2.06915 2.67155 2.07339 2.67254 2.07084 2.67383 2.07080 2.67034 2.07110 2.67053 2.07082 2.66915 2.07164 2.67114 2.07164 2.07065 2.07069 2.07160 2.07164 2.02352 2.03343 1.96926 1.96776 1.88563 1.90620 1.87558 1.85337 2.05880 2.14972 2.07416 2.11905 2.08476 2.07933 1.97167 1.91470 1.91341 1.90902 1.88746 1.86434 1.95341 1.88801 1.90047 1.92627 1.92132 1.87216 1.86749 1.88747 1.88958 1.96005 1.96425 1.89228 2.14140 1.92606 2.21554 2.11618 2.12594 2.04061 2.10911 2.08537 2.08867 2.09919 2.09115 2.09285 2.09951 2.08877 2.09483 2.10510 2.08719 2.09090 2.09508 2.09145 2.09666 2.10104 2.08915 2.09300 2.10390 2.08590 2.09339 2.09450 2.09208 2.09661 2.08846 2.10279 2.09191 2.08861 2.10350 2.09105 2.08461 2.09852 2.10006 2.08720 2.09825 2.09773 2.15772 2.01813 2.10733 2.15754 2.01878 2.10687 3.12602 -1.04211 1.00478 -0.00969 3.11234 0.00162 -3.13630 -0.00216 3.13650 1.54438 -1.56253 -2.56912 0.60715 -0.52653 2.64975 0.94599 -2.20489 -1.25708 1.87523 3.02274 -0.12814 2.10518 -1.05702 -1.97408 1.14691 0.04356 -3.11863 -3.10394 0.02901 0.00451 3.13747 3.10586 -0.04951 -0.00076 3.12706 3.13505 -0.00505 0.00272 -3.13738 -3.13813 0.00275 -0.00562 3.13526 3.11996 0.99411 -1.03509 0.98515 -1.14070 3.11328 -1.05695 3.10039 1.07118 -1.12058 3.09415 0.95286 1.01740 -1.05105 3.09084 3.04161 0.97316 -1.16814 -1.43383 1.67416 0.66989 -2.50530 2.73322 -0.44198 3.10866 -0.04155 -0.00091 3.13206 -3.10896 0.03990 0.00042 -3.13391 -0.00388 3.14031 -3.13682 0.00738 0.00153 -3.14153 -3.14156 -0.00144 -0.00364 3.13790 -3.13141 0.01013 0.00426 -3.13715 -3.13662 0.00516 -0.00055 -3.13943 3.13843 -0.00045 -0.00292 3.13838 3.14015 -0.00174 0.00430 -3.14002 -3.13725 0.00163 0.00004 -3.14126 3.14145 0.00015 -0.00011 3.13763 -3.13314 0.00460 0.00118 -3.13733 3.13555 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005102 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.245241e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 9 10 10 24 25 5 6 10 26 12 14 13 15 8 9 27 28 11 29 30 31 32 20 21 16 33 17 34 18 35 19 36 22 37 23 38 22 39 23 40 24 41 25 42 43 44 45 46 1.4976 1.3961 1.2525 1.3677 1.3668 1.5388 1.5426 1.5321 1.1034 1.4187 1.418 1.4173 1.4166 1.5548 1.5277 1.1061 1.1078 1.5181 1.1054 1.1072 1.1048 1.1059 1.419 1.418 1.4118 1.0972 1.4117 1.0947 1.4137 1.0949 1.4137 1.0972 1.4142 1.0958 1.4149 1.0958 1.4131 1.096 1.4132 1.0958 1.4125 1.0963 1.4135 1.0963 1.0957 1.0958 1.0962 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 24 5 5 5 6 6 10 4 4 12 4 4 13 8 8 8 9 9 27 7 7 7 11 11 29 1 1 1 7 7 31 1 1 2 8 8 20 5 5 16 6 6 17 5 5 18 6 6 19 12 12 22 13 13 23 14 14 22 15 15 23 11 11 24 11 11 25 16 16 18 17 17 19 3 3 20 3 3 21 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 25 6 10 26 10 26 26 12 14 14 13 15 15 9 27 28 27 28 28 11 29 30 29 30 30 7 31 32 31 32 32 2 4 4 20 21 21 16 33 33 17 34 34 18 35 35 19 36 36 22 37 37 23 38 38 22 39 39 23 40 40 24 41 41 25 42 42 18 43 43 19 44 44 20 45 45 21 46 46 115.9266 116.5057 112.818 112.7447 108.0411 109.2337 107.461 106.1846 117.9594 123.1699 118.8413 121.4121 119.45 119.1359 112.9639 109.7 109.6298 109.3856 108.1458 106.8194 111.9181 108.1693 108.8849 110.374 110.088 107.2696 106.9968 108.1452 108.2595 112.3106 112.5435 108.4181 122.6883 110.3633 126.9375 121.2498 121.8064 116.9172 120.8427 119.4835 119.672 120.2754 119.8116 119.913 120.2916 119.6772 120.0264 120.6132 119.5857 119.8011 120.0391 119.8316 120.1292 120.3812 119.7001 119.9186 120.5448 119.5138 119.9414 120.0066 119.8652 120.1281 119.6601 120.4809 119.8572 119.6699 120.5216 119.8072 119.4396 120.236 120.3242 119.5868 120.2211 120.1921 123.629 115.6309 120.7397 123.618 115.6673 120.7145 -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|-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 10 10 10 9 9 25 25 24 24 6 6 10 10 26 26 5 5 10 10 26 26 5 5 6 6 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 29 29 30 30 8 8 21 21 8 8 20 20 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 11 11 41 41 11 11 42 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 9 9 9 10 10 24 24 25 25 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 31 32 2 4 20 45 21 46 12 14 12 14 12 14 13 15 13 15 13 15 1 2 1 2 1 2 16 33 16 33 18 35 18 35 17 34 17 34 19 36 19 36 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 20 21 20 21 20 21 24 41 24 41 25 42 25 42 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 3 45 3 45 3 46 3 179.1533 -59.6542 57.6194 -0.5411 178.336 0.0879 -179.6906 -0.1266 179.7125 88.4788 -89.5235 -147.1948 34.803 -30.1677 151.8301 54.2489 -126.2701 -71.9819 107.499 173.2329 -7.2861 120.5917 -60.5907 -113.1355 65.6821 2.47 -178.7124 -177.8229 1.682 0.2681 179.7731 177.9352 -2.8559 -0.0504 179.1586 179.636 -0.2784 0.1535 -179.7609 -179.8156 0.1492 -0.3228 179.6421 178.7517 56.9476 -59.3153 56.4334 -65.3708 178.3664 -60.5682 177.6277 61.3649 -64.2184 177.2638 54.573 58.2757 -60.242 177.0671 174.2598 55.7421 -66.9488 -82.2048 95.8608 38.3247 -143.6096 156.5545 -25.3798 178.1016 -2.3919 -0.0548 179.4517 -178.1263 2.297 0.0191 -179.5577 -0.2283 179.9245 -179.7323 0.4205 0.0913 -179.9941 -179.9943 -0.0797 -0.208 179.7863 -179.4142 0.5801 0.247 -179.7433 -179.7178 0.2919 -0.0321 -179.8744 179.8146 -0.0276 -0.1692 179.8138 179.9164 -0.1006 0.2491 -179.9088 -179.7452 0.0969 0.0008 -179.9821 179.9911 0.0082 0.0013 179.7689 -179.5083 0.2593 0.0755 -179.7558 179.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301986 0.000000 6.991934 9.099972 0.000000 2.369845 2.464071 8.950318 0.000000 2.919498 3.547540 8.583239 1.491530 0.000000 3.723327 2.857763 10.477714 1.535497 2.525335 0.000000 2.403129 4.204592 5.054188 4.753579 5.045151 6.120098 0.000000 2.894723 4.880108 4.286299 4.978398 4.805791 6.444826 1.527740 0.000000 1.431166 2.706849 6.528145 3.705708 4.275176 4.902036 1.522289 2.522243 0.000000 1.368447 1.224576 8.340489 1.538598 2.554565 2.542335 3.671390 4.168631 2.369570 0.000000 4.293628 6.353857 2.779198 6.328431 6.057148 7.832268 2.511704 1.507101 3.863002 5.616004 0.000000 3.986156 4.840404 8.882487 2.500074 1.394820 3.266207 5.925836 5.558251 5.381745 3.791373 6.601740 0.000000 4.556462 3.409674 11.190348 2.500171 2.923615 1.373440 6.919260 7.075701 5.652013 3.330897 8.503102 3.680623 0.000000 3.137896 3.715227 8.269943 2.500237 1.394964 3.437781 4.942838 4.436903 4.220257 2.921822 5.711416 2.416076 3.416051 0.000000 4.445512 3.502562 11.197195 2.500224 3.677287 1.373495 6.742357 7.282995 5.536812 3.331157 8.619165 4.163137 2.416096 4.741949 0.000000 4.957825 5.957637 8.879688 3.781927 2.415993 4.516613 6.615023 5.940185 6.259809 4.922980 6.812573 1.394910 4.654882 2.789873 5.486743 0.000000 5.844938 4.408950 12.573413 3.781994 4.269744 2.378097 8.202697 8.437570 6.870920 4.552591 9.877134 4.844756 1.394863 4.757827 2.789955 5.754821 0.000000 4.305441 5.086024 8.266815 3.782021 2.416009 4.642232 5.751018 4.906845 5.294591 4.289349 5.953768 2.789680 4.448718 1.394986 5.937921 2.415890 5.681929 0.000000 5.758782 4.481065 12.579462 3.781888 4.817076 2.377908 8.053981 8.612075 6.776408 4.552672 9.977167 5.220629 2.789586 5.783760 1.394856 6.446133 2.415958 6.910144 0.000000 4.825249 7.061121 2.417458 6.626514 6.288339 8.159565 3.323044 2.497550 4.673484 6.165436 1.382495 6.558802 8.937110 6.160467 8.852023 6.700997 10.313798 6.311501 10.240105 0.000000 5.344459 7.193146 2.417676 7.475160 7.212216 8.939398 3.323601 2.497642 4.650410 6.615004 1.382390 7.842903 9.525555 6.698958 9.763407 7.991865 10.884816 6.872693 11.093505 2.405090 0.000000 5.089631 6.059154 8.577336 4.281334 2.789804 5.083404 6.537494 5.646086 6.222616 5.123313 6.507254 2.415933 4.978984 2.416252 6.250421 1.394696 6.125725 1.394980 7.197217 6.581227 7.532111 0.000000 6.353180 4.864598 13.213544 4.281188 5.055530 2.745691 8.705017 9.123688 7.361709 5.053783 10.544010 5.506849 2.415779 5.790265 2.416091 6.562024 1.394729 6.801687 1.394907 10.902589 11.603508 7.143450 0.000000 6.197048 8.418747 1.351860 7.997924 7.620902 9.530975 4.522990 3.753756 5.955249 7.544263 2.364482 7.801068 10.310736 7.467194 10.199024 7.830648 11.689040 7.497944 11.590575 1.385625 2.728862 7.681206 12.273820 0.000000 6.591377 8.524775 1.351920 8.683154 8.366056 10.177210 4.523302 3.753644 5.937896 7.899571 2.364185 8.861171 10.802189 7.897555 10.964748 8.912595 12.173520 7.955124 12.317944 2.728492 1.385590 8.474524 12.872997 2.297532 0.000000 2.516111 3.091226 8.755271 1.102344 2.091360 2.127391 4.713361 5.053702 3.862675 2.090316 6.271029 2.602591 3.345572 3.301423 2.540988 3.962210 4.484593 4.452469 3.921035 6.373661 7.508583 4.714289 4.711871 7.707402 8.628631 0.000000 2.656698 4.612688 4.999899 4.833686 5.205074 6.216009 1.097416 2.152871 2.148834 3.947138 2.758571 5.902316 7.179792 5.366833 6.671307 6.655429 8.446015 6.185421 8.018198 3.115232 3.752334 6.782804 8.815003 4.277496 4.740907 4.539850 0.000000 3.348653 4.809606 4.961228 5.717837 6.071955 7.009001 1.096565 2.170034 2.149078 4.497935 2.742580 7.003643 7.772220 5.878624 7.589942 7.676363 9.013565 6.665846 8.856827 3.713220 3.110434 7.524561 9.500517 4.694957 4.255931 5.710325 1.766198 0.000000 2.572279 4.708762 4.759487 4.291751 3.923434 5.802433 2.174204 1.097644 2.781999 3.791018 2.134735 4.540927 6.434866 3.647735 6.684865 4.874559 7.821144 4.055423 8.028010 2.629694 3.333334 4.655671 8.525805 3.981919 4.456714 4.338374 2.502503 3.083583 0.000000 3.226015 4.843025 4.765403 5.202826 4.944661 6.579637 2.165754 1.097825 2.742999 4.299439 2.139271 5.837016 7.017579 4.283371 7.544669 6.131248 8.360159 4.676380 8.807181 3.339233 2.633017 5.611809 9.167882 4.463336 3.986317 5.497222 3.065570 2.543609 1.749157 0.000000 2.071308 2.684468 7.172697 4.044997 4.915376 5.039454 2.153030 3.467864 1.095986 2.650247 4.658546 6.010516 5.896765 5.045597 5.430076 7.027913 6.992015 6.222822 6.603148 5.392076 5.381309 7.119769 7.300758 6.612283 6.603865 4.080758 2.464783 2.467301 3.776456 3.753681 0.000000 2.073583 2.673829 6.854962 4.061180 4.501558 5.129974 2.162161 2.778696 1.096275 2.645960 4.164257 5.737908 5.635335 4.135250 5.917238 6.513228 6.825682 5.157459 7.060138 5.190396 4.724804 6.265887 7.458687 6.437371 6.085117 4.477906 3.062688 2.497497 3.145058 2.545900 1.787131 0.000000 4.378970 5.180349 9.342035 2.720558 2.163051 3.275125 6.344017 6.152020 5.803001 4.139060 7.144039 1.086817 3.924820 3.406251 3.829029 2.146259 4.933227 3.876422 4.857241 6.965398 8.448236 3.395386 5.332072 8.179954 9.420358 2.444239 6.150945 7.430366 5.149597 6.567091 6.284172 6.304223 0.000000 4.514656 3.549399 10.829356 2.737909 2.695882 2.168168 6.768509 6.728768 5.562690 3.420388 8.148687 3.564969 1.083647 2.754348 3.410024 4.297512 2.131948 3.653338 3.872665 8.657080 9.102483 4.334521 3.384691 10.014914 10.385191 3.743142 7.155387 7.611182 6.086107 6.538684 5.978760 5.393723 4.091247 0.000000 2.917645 3.123654 8.287355 2.737168 2.172742 3.585764 4.619216 4.236923 3.729629 2.611110 5.621131 3.411935 3.474821 1.086386 4.897664 3.875838 4.781034 2.135768 5.896549 6.294905 6.465195 3.388677 5.848455 7.614504 7.749447 3.670006 5.221241 5.433018 3.682171 3.890007 4.541847 3.406576 4.321609 2.753025 0.000000 4.293052 3.703255 10.818152 2.714545 3.995521 2.155662 6.423673 7.092224 5.337515 3.406045 8.341407 4.384475 3.402728 5.168690 1.085314 5.764908 3.875241 6.381671 2.148579 8.473904 9.522088 6.632110 3.396465 9.782677 10.663923 2.322341 6.193597 7.260027 6.526294 7.496530 5.117923 5.897908 3.894466 4.315875 5.358082 0.000000 5.876034 6.938855 9.334776 4.652671 3.400244 5.286676 7.449613 6.750781 7.191605 5.878593 7.483023 2.154182 5.455978 3.876003 6.105600 1.086129 6.434615 3.400154 6.993795 7.199024 8.687964 2.153937 7.139831 8.228066 9.502357 4.666693 7.385142 8.522211 5.660849 7.021262 7.932321 7.516142 2.468300 5.187729 4.961930 6.323052 0.000000 6.630903 5.139769 13.230076 4.653012 4.928101 3.366549 8.942646 9.080667 7.605292 5.354690 10.527059 5.486224 2.154438 5.187832 3.876107 6.207856 1.086161 5.945913 3.400109 11.022499 11.475540 6.416031 2.153835 12.391405 12.778134 5.444602 9.272271 9.727635 8.473300 8.895885 7.785991 7.434914 5.687155 2.449364 5.160022 4.961386 6.875162 0.000000 4.877596 5.570527 8.275635 4.653063 3.400474 5.476447 6.042796 5.065380 5.647893 4.917467 6.043386 3.875922 5.140045 2.154433 6.814902 3.400153 6.317156 1.086244 7.741253 6.545333 6.776572 2.154190 7.527206 7.659382 7.848920 5.396408 6.620446 6.846568 4.364964 4.620602 6.630521 5.325674 4.962655 4.218195 2.452762 7.301142 4.297068 6.448709 0.000000 6.496192 5.251307 13.240490 4.652760 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2.453627 0.000000 4.349677 6.415177 2.873662 6.423750 7.224874 7.529888 2.546389 1.518057 3.912527 5.696158 0.000000 4.495192 4.535196 10.184654 2.535252 1.418699 3.368886 6.710716 6.488273 5.872341 3.789710 7.676885 0.000000 4.378416 3.276123 11.282117 2.582112 3.122983 1.417291 6.665512 7.353155 5.425244 3.199181 8.667655 4.052690 0.000000 4.172216 3.052781 10.686957 2.601175 1.418000 3.447746 6.402907 6.460919 5.168716 3.016816 7.897230 2.442186 3.483702 0.000000 3.990870 4.269937 9.937896 2.556409 3.693972 1.416609 6.020728 6.625537 5.247765 3.495086 7.656596 4.140649 2.443476 4.770798 0.000000 5.726542 5.527571 11.179205 3.848540 2.461616 4.613344 7.873793 7.516769 7.014334 4.965407 8.696951 1.411786 5.037411 2.826685 5.437062 0.000000 5.542298 4.492493 12.265786 3.877130 4.457192 2.453379 7.697606 8.509797 6.512813 4.475264 9.757049 5.211735 1.411708 4.811348 2.818798 6.130945 0.000000 5.473949 4.391554 11.635456 3.889736 2.455915 4.670758 7.610479 7.489537 6.434204 4.401320 8.888587 2.815514 4.592550 1.413694 5.931126 2.441587 5.795988 0.000000 5.246524 5.266231 11.045628 3.864484 4.877340 2.458676 7.151403 7.893882 6.370810 4.696327 8.875106 5.282379 2.826677 5.814353 1.413721 6.464545 2.444103 6.907141 0.000000 4.837559 7.092518 2.450576 6.676972 7.571963 7.646613 3.333562 2.559924 4.701267 6.202001 1.419037 7.854306 8.901315 8.449527 7.521354 8.936067 9.890679 9.460403 8.673449 0.000000 5.513004 7.383858 2.450584 7.673849 8.400604 8.814750 3.462134 2.565984 4.813845 6.817185 1.417998 8.891539 9.885146 8.936795 9.008845 9.830859 10.993843 9.868184 10.217187 2.417899 0.000000 6.143940 5.473869 11.872001 4.384203 2.847093 5.155758 8.278673 7.974331 7.262099 5.217345 9.261800 2.447888 5.269000 2.454753 6.217965 1.414235 6.392504 1.413083 7.196139 9.689250 10.291540 0.000000 5.913776 5.361493 12.163761 4.384269 5.190467 2.841854 7.918993 8.755087 6.934087 5.099412 9.856195 5.740930 2.452635 5.834475 2.448247 6.771427 1.414937 6.852640 1.413177 9.795122 11.150893 7.275406 0.000000 6.234160 8.482438 1.367695 8.057997 8.950263 8.980859 4.573131 3.849271 6.017814 7.605176 2.447933 9.162418 10.253414 9.846220 8.756839 10.214444 11.195118 10.829032 9.846356 1.412452 2.760173 11.006083 11.016922 0.000000 6.752864 8.719275 1.366814 8.871567 9.635917 9.958247 4.665150 3.853991 6.103873 8.096714 2.448040 10.033299 11.087331 10.252428 10.017309 10.977118 12.145432 11.174282 11.181059 2.760322 1.413475 11.520499 12.194523 2.325367 0.000000 2.339288 3.311532 8.316678 1.103416 2.153364 2.149097 4.533285 4.656936 3.836825 2.122994 5.809206 2.622594 3.453118 3.429450 2.580614 4.017945 4.600746 4.582864 3.991945 5.885944 7.134062 4.824529 4.820255 7.230374 8.241318 0.000000 2.647517 4.640745 5.037326 4.861912 6.087769 5.567335 1.106111 2.190990 2.163114 3.975943 2.769089 6.847914 6.597324 6.808864 5.597929 8.109145 7.499848 8.074064 6.642669 3.073176 3.846836 8.661265 7.526115 4.262332 4.829697 4.437474 0.000000 3.390880 4.854009 5.089823 5.794402 6.825240 6.639462 1.107836 2.191366 2.148321 4.571511 2.801121 7.738437 7.464552 7.232418 6.947743 8.869595 8.447725 8.429222 7.999620 3.739922 3.286098 9.184504 8.695314 4.766532 4.434335 5.593802 1.777618 0.000000 2.595660 4.687169 4.895299 4.379483 5.072059 5.628757 2.170509 1.105353 2.774492 3.814529 2.166720 5.528315 6.772984 5.792056 5.933734 6.564706 7.959427 6.784426 7.262733 2.745469 3.400004 7.135409 8.178944 4.123457 4.569217 3.788838 2.537622 3.089036 0.000000 3.397107 4.957197 4.893359 5.447158 5.994662 6.737304 2.181214 1.107180 2.805030 4.486907 2.164464 6.651442 7.671034 6.348566 7.257254 7.537827 8.905210 7.267783 8.555582 3.436298 2.696080 7.822083 9.305818 4.593991 4.092166 5.137730 3.096586 2.522171 1.781651 0.000000 2.119867 2.701543 7.310527 4.109904 5.255286 4.663406 2.199036 3.540983 1.104769 2.712823 4.739331 6.424859 5.222632 5.542934 5.184100 7.605184 6.151653 6.874626 6.124377 5.443006 5.573358 7.804751 6.560379 6.692982 6.796497 4.304605 2.535814 2.489028 3.806866 3.810259 0.000000 2.122176 2.668948 7.039702 4.121912 4.830352 5.161771 2.202776 2.818214 1.105888 2.700323 4.244521 5.941393 5.753953 4.911826 5.944902 6.925043 6.935909 6.061593 7.099926 5.257069 4.944491 6.981606 7.539930 6.556864 6.319724 4.313190 3.104421 2.565972 3.086593 2.601855 1.793189 0.000000 4.554404 5.039424 9.787106 2.710629 2.179140 3.401957 6.661608 6.403781 6.011936 4.090958 7.449035 1.097164 4.347589 3.436795 3.797230 2.174967 5.379980 3.912668 4.947648 7.431347 8.735558 3.439870 5.638208 8.680356 9.779457 2.384931 6.642756 7.739979 5.374788 6.727997 6.580418 6.252440 0.000000 4.500902 2.908068 11.563089 2.789702 2.939121 2.179357 6.794236 7.431203 5.425524 3.157861 8.836019 4.038279 1.094658 2.839131 3.436950 4.832328 2.175423 3.886422 3.921327 9.227311 9.974669 4.773686 3.442761 10.614554 11.246869 3.833383 6.900906 7.539663 6.896284 7.591778 5.256037 5.543691 4.590601 0.000000 3.966376 2.322422 10.687612 2.822705 2.178769 3.550154 6.092168 6.344336 4.719413 2.715949 7.838057 3.436096 3.373377 1.094931 4.949988 3.921564 4.686451 2.178656 5.926694 8.505520 8.806026 3.445001 5.821762 9.914583 10.164663 3.791553 6.566459 6.807139 5.838209 6.173405 4.950442 4.375299 4.343621 2.548384 0.000000 3.802304 4.665093 9.105463 2.744489 3.942318 2.178392 5.618395 6.089237 5.101392 3.669893 6.975900 4.192266 3.437894 5.189319 1.097190 5.547911 3.915980 6.334645 2.178122 6.692527 8.365137 6.492314 3.441006 7.875174 9.287314 2.305975 5.090057 6.598846 5.342791 6.825309 5.184033 5.886686 3.618437 4.344151 5.459124 0.000000 6.557262 6.561559 11.546136 4.710458 3.450862 5.401761 8.622914 8.151357 7.883759 5.911150 9.218681 2.175591 5.897099 3.922501 6.035951 1.095836 6.888339 3.437266 7.008213 9.344447 10.361012 2.180994 7.394255 10.553057 11.429918 4.699874 8.802372 9.648964 7.143022 8.213147 8.519587 7.838663 2.500056 5.793245 5.017378 6.041131 0.000000 6.381652 5.019576 13.220707 4.754461 5.152703 3.443667 8.511494 9.367412 7.242295 5.227395 10.661318 5.943584 2.174089 5.249527 3.914610 6.706375 1.095817 6.101764 3.437770 10.868188 11.854733 6.780739 2.179348 12.185905 13.041538 5.574811 8.377933 9.197040 8.862484 9.689878 6.808810 7.570442 6.234326 2.500532 5.022883 5.011790 7.483448 0.000000 6.163050 4.797569 12.323354 4.772095 3.444868 5.491010 8.192858 8.107727 6.949136 5.055333 9.539520 3.911473 5.212913 2.173993 6.816067 3.436316 6.353593 1.095977 7.725535 10.223063 10.424879 2.178056 7.528588 11.593626 11.765956 5.545675 8.746507 8.920258 7.500599 7.768703 7.333730 6.442402 5.008632 4.347653 2.501537 7.291320 4.345750 6.499877 0.000000 5.917995 6.213047 11.142239 4.733505 5.787188 3.448656 7.615123 8.350825 7.012083 5.559367 9.186530 6.050256 3.922490 6.817263 2.177686 7.238869 3.439473 7.892400 1.095826 8.825352 10.544371 8.083922 2.180021 9.898380 11.402589 4.663449 6.971764 8.452672 7.722581 9.109682 6.763541 7.833997 5.557808 5.017144 6.971824 2.504698 7.675515 4.346503 8.749500 0.000000 4.388532 6.708634 3.426512 5.980516 6.930777 6.860493 3.384020 2.785491 4.559952 5.700441 2.189442 7.136708 8.171762 7.934409 6.619755 8.276047 9.110849 8.970188 7.752958 1.096263 3.424777 9.131386 8.932099 2.176820 3.855627 5.103719 2.901950 4.040328 2.593175 3.798455 5.273188 5.248099 6.617019 8.585735 8.065897 5.731465 8.650273 10.124395 9.806097 7.857465 0.000000 5.644402 7.253545 3.426044 7.845173 8.479049 9.039402 3.609379 2.796648 4.767384 6.850670 2.188940 9.068596 10.003952 8.845154 9.386923 9.938146 11.158527 9.730854 10.613037 3.425205 1.096264 10.251299 11.442707 3.855460 2.177202 7.438351 4.250075 3.252886 3.738733 2.502378 5.513211 4.669908 9.043322 9.978840 8.628424 8.844049 10.532690 11.953642 10.183153 11.032312 4.354513 0.000000 7.197534 6.480243 12.716895 5.479783 3.942831 6.212712 9.272538 8.890948 8.272649 6.284727 10.150139 3.441997 6.245992 3.447901 7.253668 2.182058 7.298282 2.181963 8.178262 10.595783 11.128203 1.095738 8.201037 11.884800 12.344485 5.896815 9.692487 10.159044 8.057815 8.672850 8.834148 7.926864 4.345728 5.705291 4.350055 7.531050 2.516065 7.600882 2.513333 9.051970 10.065336 11.053490 0.000000 6.947477 6.355972 13.050517 5.480014 6.252594 3.937607 8.863796 9.759121 7.905590 6.158511 10.820472 6.752278 3.445377 6.847293 3.442419 7.721465 2.182545 7.806900 2.180649 10.711643 12.110913 8.208686 1.095756 11.892203 13.121043 5.893281 8.418608 9.597255 9.208906 10.335394 7.455311 8.533824 6.625000 4.347219 6.812225 4.347254 8.294488 2.513035 8.437989 2.514268 9.835637 12.420193 9.088045 0.000000 6.844396 9.143646 2.090325 8.491071 9.417795 9.310206 5.377370 4.742612 6.778230 8.188949 3.447844 9.523746 10.630427 10.419027 8.930436 10.593933 11.493802 11.402765 9.945834 2.186238 3.855998 11.491061 11.189033 1.096239 3.301898 7.586042 4.896541 5.644882 4.860017 5.566942 7.405099 7.409453 8.930746 11.082918 10.552585 7.977869 10.854125 12.518836 12.227328 9.882054 2.518564 4.950770 12.371577 12.016629 0.000000 7.676069 9.534199 2.089977 9.838612 10.561565 10.948898 5.516692 4.748915 6.914167 8.994110 3.447613 10.985642 12.038259 11.099063 11.054359 11.883505 13.110545 11.984871 12.217239 3.856184 2.186913 12.362098 13.199255 3.302349 1.096262 9.252091 5.764095 5.135478 5.528707 4.812884 7.571593 7.029232 10.777357 12.149693 10.970420 10.349897 12.344480 13.979614 12.518495 12.455152 4.950988 2.518354 13.153883 14.125533 4.172353 0.000000 0.3197164 0.0904308 0.0807963 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= 275 275 275 275 275 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 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= 18528 NPrTT= 94983 LenC2= 14886 LenP2D= 45528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.30080223736 -1054.34613479710 -0.045332559736 -1054.56446391820 -0.218329121100 -1053.84258135588 0.721882562319 -1054.65332576111 -0.810744405228 -1054.71345753148 -0.060131770370 -1054.71484606255 -0.001388531069 -1054.71498436785 -0.000138305305 -1054.71501771793 -0.000033350076 -1054.71505326327 -0.000035545338 -1054.71505284973 0.000000413541 -1054.71505373705 -0.000000887326 -1054.71505397698 -0.000000239927 -1054.71505401554 -0.000000038562 -1054.71505401779 -0.000000002252 -1054.71505401796 -0.000000000173 -1054.71505401805 -0.000000000086 -1054.71505402 17 1.051055421209e+03 -6.439558697315e+03 2.341509795580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10275800e-01 -1.29755659e-01 3.49046969e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002208541 -0.014620288 0.013246796 0.008582472 0.027865904 -0.022002818 -0.011850124 -0.002461560 0.002953711 0.007908173 0.017901329 0.014513179 -0.005382601 0.009677031 -0.004229718 -0.055774336 -0.009468767 0.000726715 0.007254931 -0.003625308 0.003499207 -0.003026538 -0.008559235 -0.002638197 -0.022736998 0.020215974 -0.006679830 0.014783137 -0.033295294 0.017194713 0.041696924 0.004956035 -0.013442738 0.002049657 -0.003959732 0.008188852 0.019690489 -0.006539763 -0.021041250 -0.002475366 -0.003577291 -0.010522516 0.015195059 0.012282617 0.015016095 0.002322395 -0.006998279 0.007890341 0.006827988 -0.004601269 -0.010174558 -0.003470716 -0.002379076 -0.009661451 0.007377980 0.008212604 0.010064015 -0.000330238 -0.004289601 0.012318579 -0.008384161 0.004789398 -0.008455248 -0.004166701 -0.012698310 -0.003881891 0.013249613 0.001875858 -0.000533982 -0.013048231 -0.007302453 0.016016635 -0.021285465 0.002371300 -0.006155100 -0.001462626 0.001219140 0.005142223 -0.001100301 0.001545153 0.006148458 -0.002919982 0.004761478 -0.003057900 0.005759217 -0.000158783 0.003321397 0.001030236 0.001954705 -0.007062409 0.004120741 0.006781248 -0.001219589 0.002328799 0.001994173 -0.006973590 0.002639287 0.003422321 0.005477316 -0.007284333 -0.004180763 -0.001434506 -0.000177334 0.007266086 -0.002423332 -0.005650315 0.001851704 0.004568236 0.000551158 -0.004797622 0.004498486 0.003763336 -0.002469552 -0.005072931 -0.002534239 -0.001533100 -0.005951300 0.003786415 0.003593557 0.004488525 0.005904567 -0.002029214 0.003310819 0.002316753 0.002341725 -0.006440387 -0.002103065 -0.006306279 -0.001443407 0.006687138 0.000928242 -0.000296157 -0.002010878 -0.003679973 0.007296374 -0.006443378 0.001723933 -0.005085869 0.055774336 0.010636686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1054.73991038451 -1054.74014237459 -0.000231990078 -1054.74013992694 0.000002447643 -1054.74026095769 -0.000121030743 -1054.74025845065 0.000002507037 -1054.74026178563 -0.000003334985 -1054.74026178964 -0.000000004002 -1054.74026180513 -0.000000015491 -1054.74026180572 -0.000000000591 -1054.74026180588 -0.000000000159 -1054.74026180594 -0.000000000063 -1054.74026181 11 1.049355744099e+03 -6.309803817999e+03 2.277686070402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 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 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0.238526 0.247805 0.252545 0.255145 0.264059 0.273220 0.274625 0.277858 0.280192 0.283430 0.284944 0.287406 0.291880 0.299710 0.307731 0.311253 0.320015 0.324560 0.326451 0.329579 0.333402 0.333765 0.342326 0.346323 0.348573 0.351252 0.353959 0.361454 0.365280 0.365990 0.367824 0.372169 0.380016 0.384452 0.391203 0.394393 0.395099 0.399737 0.405005 0.408022 0.411725 0.415137 0.417290 0.425343 0.429144 0.433613 0.445119 0.448429 0.453125 0.459418 0.465658 0.467936 0.480876 0.488329 0.492282 0.499161 0.503484 0.520746 0.530629 0.537944 0.552314 0.565732 0.577095 0.580799 0.591559 0.600204 0.616680 0.619498 0.621367 0.624420 0.630639 0.635589 0.637540 0.662635 0.668307 0.672063 0.680328 0.687024 0.688773 0.699681 0.717195 0.727655 0.739474 0.746351 0.794519 0.816765 0.828086 0.846054 0.855040 0.858045 0.867896 0.889454 0.903158 0.913079 0.915735 0.919351 0.928514 0.931504 0.938804 0.943711 0.978864 0.982510 0.991142 1.005253 1.023035 1.032799 1.041713 1.049341 1.069325 1.086473 1.090734 1.097517 1.107453 1.116330 1.127504 1.145001 1.154535 1.161535 1.194757 1.212366 1.237223 1.260948 1.272229 1.289528 1.309483 1.342955 1.357876 1.374360 1.418101 1.447560 1.481873 1.498589 1.513779 1.690972 1.776513 22.270026 22.333352 22.372898 22.462209 22.494244 22.503676 22.545570 22.553395 22.556020 22.557538 22.566275 22.625619 22.640151 22.654854 22.658186 22.663520 22.685435 22.687294 22.707337 22.717213 22.770602 22.788938 31.507884 41.501346 41.553577 29.115487 29.116761 22.046823 15.956181 15.958833 15.955715 15.955727 15.955867 15.954690 15.955324 15.955405 15.954137 15.957161 15.954115 15.956707 15.954919 15.955832 15.955626 15.954880 15.956162 15.955865 15.955867 15.955993 15.954341 15.954314 2.484782 2.812029 1.824117 1.472942 1.493975 1.538036 1.545708 1.586076 1.656877 1.602503 1.614735 1.633839 1.641546 1.620835 1.618222 1.561046 1.397749 1.501895 1.504576 1.491608 1.455335 1.548549 0.997715 1.174747 1.119462 1.361700 1.370237 1.288864 1.441782 1.360019 1.332830 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1.700195 1.897774 2.115584 1.911960 1.913041 1.876910 1.868062 1.837133 1.824982 2.221629 2.370059 2.021348 2.050337 1.983351 2.543234 1.904057 1.909140 2.051916 2.178586 2.077110 2.240836 2.081036 2.379285 1.972880 1.835546 2.160482 2.073550 2.205264 2.477546 2.958252 2.253454 2.380094 3.012171 2.556215 2.084817 2.116905 2.338285 2.094649 1.997263 1.998552 2.023057 2.066509 2.039761 2.382980 2.597495 2.528290 2.242603 2.515085 2.281209 2.620250 2.715234 2.698551 2.652282 2.864869 2.700278 2.836317 2.733957 2.893350 2.877690 2.942965 2.850334 2.920838 2.625972 2.941372 2.810323 2.975923 2.991227 2.955196 3.036858 3.068676 3.029363 3.044787 2.848232 2.925102 2.953619 2.654936 2.682749 2.771047 2.802576 2.628172 2.645240 2.678601 2.582733 2.567068 2.683854 2.964977 2.860737 2.817173 2.823117 3.006258 2.706789 2.797795 2.761145 2.791354 3.173797 3.524906 2.984952 3.019778 5.017832 5.339862 57.410372 57.408227 57.405471 57.399323 57.407696 57.406840 57.409112 57.404335 57.405526 57.406466 57.405767 57.395504 57.398293 57.391346 57.392484 57.389878 57.397827 57.397885 57.390341 57.384059 57.382379 57.384678 80.070284 105.849496 105.839731 1.049355744099D+03 PT14594.900S 2017-05-13T09:28:49.000+02:00 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 46 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.231052 -0.187188 0.010990 -0.511235 0.514145 0.532940 -0.430440 -0.539229 -0.276092 0.196702 0.516377 -0.429895 -0.372892 -0.396576 -0.451787 -0.237502 -0.249067 -0.256054 -0.238113 -0.358551 -0.358567 -0.249286 -0.247150 -0.354054 -0.354836 0.231035 0.230440 0.223276 0.250517 0.201231 0.239372 0.219104 0.243034 0.258711 0.244281 0.241607 0.232276 0.230080 0.232669 0.230590 0.250693 0.245855 0.234968 0.232741 0.243176 0.242756 0.00000 -9.93764 -9.93749 -9.93643 -9.93575 -9.92444 -9.92436 -9.91797 -9.91764 -9.91750 -9.91377 -9.91018 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85924 0.95278 0.90043 1.05107 1.16907 1.18986 0.23575 0.37744 0.40250 1.13252 0.85916 0.97424 0.86322 1.22737 1.09930 1.05271 0.42107 0.38278 0.23202 1.15982 0.83031 0.89530 0.74281 1.08038 0.83635 0.99169 0.17688 0.28717 0.00565 1.17422 0.81387 0.71349 0.78005 0.89307 0.86776 0.90532 0.12748 0.07457 0.17417 1.17441 0.81394 0.75350 0.40967 0.78019 0.87548 0.91840 0.19100 -0.12879 -0.25647 1.17442 0.81391 0.75431 0.39962 0.86586 0.80384 0.90308 -0.14440 0.11868 -0.18120 1.17429 0.81419 0.72619 0.62818 0.86613 0.88088 0.91636 0.08169 0.13160 0.19412 1.17425 0.81418 0.72111 0.69710 0.88003 0.88388 0.91734 0.10533 0.13920 0.20413 1.17444 0.81414 0.74830 0.62566 0.84502 0.86767 0.86426 0.07402 0.14716 0.10749 1.17466 0.81382 0.80359 0.28087 0.78925 0.78171 0.85463 0.06873 0.12012 0.05208 1.17446 0.81398 0.76277 0.37834 0.90765 0.73808 0.91656 -0.16964 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0.76884 0.49315 0.86838 0.75478 0.95423 0.12812 0.22138 0.15477 1.17444 0.81418 0.76906 0.49205 0.94981 0.75650 0.87072 0.17454 0.22166 0.10668 0.51205 0.24969 0.51154 0.25538 0.51028 0.27239 0.50968 0.25256 0.51276 0.28146 0.51246 0.24419 0.51171 0.26317 0.51643 0.25591 0.51478 0.23476 0.51152 0.20922 0.51639 0.25488 0.51604 0.25828 0.51583 0.25800 0.51613 0.25751 0.51611 0.25765 0.51371 0.25054 0.51399 0.25236 0.51586 0.25498 0.51580 0.25501 0.51644 0.24575 0.51641 0.24539 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270563 -0.244390 -0.006359 -0.524012 0.468664 0.491887 -0.413624 -0.536545 -0.268154 0.260545 0.509351 -0.416945 -0.350538 -0.389321 -0.433283 -0.227488 -0.227038 -0.240513 -0.225976 -0.345727 -0.357356 -0.242562 -0.243123 -0.332276 -0.329643 0.238261 0.233087 0.217332 0.237758 0.205779 0.243349 0.225117 0.227658 0.250459 0.279260 0.228733 0.225679 0.226165 0.226358 0.226235 0.235755 0.233650 0.229157 0.229190 0.237808 0.238196 0.00000 6.86606781e-01 -1.89410236e-01 -1.91476686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7452 -0.4814 -0.4867 1.8746 -168.3829 -142.0841 -140.4143 4.2594 18.3819 -0.7493 -18.0891 8.2096 9.8795 4.2594 18.3819 -0.7493 279.2347 -54.0149 16.4200 50.1147 -19.6234 -142.1102 29.7490 -10.8412 -13.5767 53.6679 -14526.7009 -3342.6098 -1756.0317 2055.6045 1669.8473 1236.9189 -530.8581 630.2526 -440.6473 -2902.7881 -2576.7053 -856.1951 -336.1728 268.5177 458.9741 0 -1054.7402618 6.233E-9 1.694E-5 -13.4488104,6.1036621,7.3451483,3.1667404,13.6664913,-0.557097 C01 [X(C22H21N1O2)] 0.6866068 -0.1894102 -0.1914767 @ -0.000027124 0.000018773 -0.000003342 -0.000006802 -0.000015026 0.000027867 -0.000004481 0.000003353 -0.000014619 -0.000000541 -0.000034710 0.000041008 -0.000012965 0.000018961 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0.000004347 0.000003449 0.000005713 0.000003798 0.000004647 -0.000004327 -0.000008492 -0.000002537 0.000005487 0.000005430 -0.000007321 0.000001884 0.000002840 0.000002006 -0.000000643 -0.000001055 0.000004359 0.000000543 -0.000003648 -0.000006505 0.000000024 -0.000001619 -0.000001402 0.000005903 0.000002976 -0.000001188 0.000005459 0.000005919 0.000002704 0.000001845 0.000003892 0.000000339 -0.000002908 -0.000004015 0.000001796 0.000003373 0.000002132 -0.000002389 0.000001346 0.000007921 0.000003307 -0.000002019 0.000000461 0.000001094 310.2408999999998 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000048267 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8045.inp" -scrdir="/scratch/" chk=000048267-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 000048267 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000045 0.095910 0.025551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.188928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.0217931203 292 684 292 88 88 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 0 310.2408999999998 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325218 0.000000 7.090966 9.231221 0.000000 2.405188 2.494429 9.071285 0.000000 3.527636 3.148525 9.909428 1.538760 0.000000 3.422489 3.118165 10.063191 1.542601 2.566799 0.000000 2.431912 4.236741 5.153609 4.820438 5.867552 5.730546 0.000000 2.988761 4.942901 4.391309 5.120926 5.885781 6.299788 1.554824 0.000000 1.497601 2.743025 6.644684 3.797580 4.812414 4.682531 1.527685 2.569969 0.000000 1.396124 1.252486 8.469358 1.532052 2.556927 2.506768 3.728973 4.275407 2.453627 0.000000 4.349676 6.415176 2.873663 6.423749 7.224874 7.529888 2.546388 1.518056 3.912526 5.696157 0.000000 4.495192 4.535196 10.184654 2.535252 1.418699 3.368887 6.710717 6.488274 5.872341 3.789711 7.676884 0.000000 4.378416 3.276122 11.282117 2.582112 3.122983 1.417291 6.665512 7.353155 5.425243 3.199181 8.667654 4.052690 0.000000 4.172216 3.052781 10.686956 2.601175 1.418000 3.447746 6.402908 6.460920 5.168715 3.016817 7.897230 2.442186 3.483702 0.000000 3.990870 4.269937 9.937896 2.556409 3.693972 1.416609 6.020728 6.625538 5.247765 3.495086 7.656596 4.140650 2.443475 4.770798 0.000000 5.726542 5.527571 11.179205 3.848540 2.461615 4.613344 7.873793 7.516770 7.014334 4.965407 8.696950 1.411785 5.037411 2.826685 5.437062 0.000000 5.542299 4.492493 12.265786 3.877130 4.457192 2.453379 7.697606 8.509798 6.512813 4.475265 9.757048 5.211736 1.411708 4.811348 2.818798 6.130945 0.000000 5.473949 4.391554 11.635456 3.889736 2.455914 4.670758 7.610479 7.489537 6.434203 4.401320 8.888586 2.815513 4.592551 1.413694 5.931126 2.441587 5.795988 0.000000 5.246524 5.266231 11.045629 3.864484 4.877340 2.458676 7.151404 7.893883 6.370810 4.696327 8.875106 5.282380 2.826676 5.814353 1.413721 6.464545 2.444103 6.907141 0.000000 4.837558 7.092518 2.450576 6.676972 7.571963 7.646613 3.333561 2.559924 4.701267 6.202000 1.419037 7.854306 8.901314 8.449527 7.521354 8.936066 9.890679 9.460403 8.673449 0.000000 5.513004 7.383858 2.450584 7.673849 8.400604 8.814750 3.462134 2.565983 4.813846 6.817184 1.417998 8.891539 9.885145 8.936795 9.008845 9.830859 10.993843 9.868184 10.217187 2.417898 0.000000 6.143940 5.473869 11.872001 4.384203 2.847092 5.155758 8.278673 7.974331 7.262098 5.217345 9.261799 2.447887 5.269000 2.454752 6.217964 1.414235 6.392504 1.413082 7.196138 9.689249 10.291540 0.000000 5.913777 5.361493 12.163762 4.384269 5.190467 2.841854 7.918994 8.755088 6.934087 5.099412 9.856195 5.740931 2.452635 5.834475 2.448247 6.771427 1.414938 6.852641 1.413177 9.795122 11.150893 7.275406 0.000000 6.234160 8.482438 1.367694 8.057997 8.950263 8.980860 4.573131 3.849270 6.017814 7.605175 2.447933 9.162418 10.253414 9.846220 8.756840 10.214444 11.195119 10.829032 9.846357 1.412452 2.760172 11.006083 11.016922 0.000000 6.752863 8.719275 1.366815 8.871566 9.635917 9.958247 4.665149 3.853990 6.103873 8.096713 2.448040 10.033299 11.087330 10.252427 10.017308 10.977117 12.145432 11.174281 11.181059 2.760322 1.413474 11.520498 12.194523 2.325367 0.000000 2.339288 3.311532 8.316678 1.103416 2.153365 2.149096 4.533285 4.656936 3.836824 2.122994 5.809206 2.622594 3.453117 3.429450 2.580614 4.017945 4.600746 4.582864 3.991944 5.885944 7.134062 4.824529 4.820255 7.230374 8.241317 0.000000 2.647517 4.640745 5.037325 4.861912 6.087769 5.567335 1.106110 2.190990 2.163114 3.975942 2.769089 6.847914 6.597324 6.808864 5.597930 8.109145 7.499848 8.074064 6.642670 3.073175 3.846836 8.661265 7.526116 4.262333 4.829696 4.437474 0.000000 3.390880 4.854009 5.089823 5.794402 6.825240 6.639462 1.107836 2.191366 2.148321 4.571511 2.801121 7.738438 7.464552 7.232418 6.947744 8.869595 8.447725 8.429222 7.999621 3.739922 3.286098 9.184504 8.695314 4.766532 4.434334 5.593802 1.777618 0.000000 2.595660 4.687170 4.895298 4.379483 5.072060 5.628757 2.170508 1.105353 2.774491 3.814528 2.166719 5.528315 6.772984 5.792056 5.933734 6.564706 7.959427 6.784426 7.262733 2.745469 3.400004 7.135409 8.178945 4.123457 4.569216 3.788838 2.537622 3.089036 0.000000 3.397107 4.957197 4.893359 5.447158 5.994662 6.737304 2.181214 1.107180 2.805030 4.486907 2.164464 6.651442 7.671033 6.348565 7.257254 7.537827 8.905210 7.267783 8.555582 3.436298 2.696080 7.822083 9.305819 4.593991 4.092166 5.137730 3.096586 2.522171 1.781651 0.000000 2.119867 2.701543 7.310527 4.109905 5.255287 4.663407 2.199036 3.540983 1.104769 2.712823 4.739330 6.424860 5.222633 5.542934 5.184101 7.605184 6.151653 6.874626 6.124378 5.443005 5.573357 7.804751 6.560380 6.692982 6.796496 4.304606 2.535814 2.489028 3.806866 3.810259 0.000000 2.122176 2.668948 7.039702 4.121911 4.830352 5.161771 2.202777 2.818214 1.105889 2.700323 4.244520 5.941393 5.753953 4.911826 5.944903 6.925042 6.935909 6.061593 7.099926 5.257068 4.944491 6.981605 7.539931 6.556864 6.319724 4.313190 3.104421 2.565972 3.086593 2.601854 1.793189 0.000000 4.554404 5.039424 9.787106 2.710629 2.179140 3.401957 6.661609 6.403782 6.011936 4.090958 7.449035 1.097164 4.347589 3.436795 3.797230 2.174967 5.379980 3.912667 4.947648 7.431348 8.735558 3.439870 5.638208 8.680356 9.779457 2.384931 6.642756 7.739979 5.374789 6.727998 6.580419 6.252440 0.000000 4.500902 2.908068 11.563090 2.789702 2.939122 2.179357 6.794237 7.431204 5.425524 3.157861 8.836019 4.038280 1.094659 2.839131 3.436950 4.832328 2.175423 3.886422 3.921328 9.227311 9.974669 4.773686 3.442762 10.614554 11.246869 3.833383 6.900907 7.539664 6.896284 7.591778 5.256038 5.543691 4.590601 0.000000 3.966376 2.322423 10.687613 2.822705 2.178770 3.550154 6.092169 6.344336 4.719413 2.715949 7.838057 3.436096 3.373377 1.094931 4.949988 3.921564 4.686450 2.178656 5.926694 8.505520 8.806026 3.445000 5.821763 9.914583 10.164662 3.791553 6.566460 6.807139 5.838209 6.173405 4.950443 4.375299 4.343621 2.548384 0.000000 3.802305 4.665094 9.105463 2.744490 3.942318 2.178392 5.618395 6.089237 5.101392 3.669893 6.975900 4.192267 3.437894 5.189320 1.097190 5.547911 3.915980 6.334645 2.178122 6.692528 8.365137 6.492314 3.441006 7.875175 9.287314 2.305975 5.090057 6.598846 5.342792 6.825310 5.184033 5.886686 3.618438 4.344151 5.459125 0.000000 6.557262 6.561559 11.546136 4.710458 3.450861 5.401761 8.622915 8.151358 7.883759 5.911150 9.218680 2.175591 5.897099 3.922501 6.035951 1.095836 6.888339 3.437265 7.008213 9.344447 10.361011 2.180994 7.394255 10.553057 11.429917 4.699874 8.802372 9.648964 7.143023 8.213147 8.519587 7.838663 2.500056 5.793244 5.017378 6.041132 0.000000 6.381652 5.019576 13.220707 4.754460 5.152703 3.443666 8.511495 9.367412 7.242295 5.227395 10.661318 5.943584 2.174089 5.249528 3.914609 6.706375 1.095817 6.101764 3.437770 10.868188 11.854733 6.780739 2.179348 12.185905 13.041538 5.574810 8.377934 9.197040 8.862484 9.689878 6.808811 7.570442 6.234326 2.500532 5.022883 5.011790 7.483447 0.000000 6.163049 4.797569 12.323353 4.772095 3.444868 5.491009 8.192857 8.107727 6.949135 5.055332 9.539519 3.911472 5.212912 2.173992 6.816066 3.436316 6.353592 1.095977 7.725534 10.223063 10.424879 2.178056 7.528587 11.593625 11.765955 5.545675 8.746507 8.920257 7.500599 7.768702 7.333730 6.442401 5.008631 4.347652 2.501536 7.291319 4.345749 6.499876 0.000000 5.917995 6.213047 11.142239 4.733505 5.787188 3.448656 7.615123 8.350825 7.012083 5.559367 9.186530 6.050256 3.922489 6.817263 2.177686 7.238869 3.439473 7.892400 1.095826 8.825352 10.544371 8.083922 2.180021 9.898381 11.402589 4.663448 6.971764 8.452672 7.722581 9.109682 6.763542 7.833997 5.557809 5.017145 6.971823 2.504698 7.675515 4.346502 8.749500 0.000000 4.388533 6.708634 3.426511 5.980516 6.930777 6.860494 3.384019 2.785491 4.559952 5.700441 2.189442 7.136709 8.171762 7.934409 6.619755 8.276047 9.110850 8.970188 7.752958 1.096263 3.424777 9.131386 8.932099 2.176820 3.855627 5.103720 2.901950 4.040328 2.593175 3.798455 5.273188 5.248099 6.617020 8.585735 8.065898 5.731466 8.650274 10.124395 9.806096 7.857465 0.000000 5.644402 7.253545 3.426043 7.845173 8.479050 9.039402 3.609379 2.796647 4.767384 6.850670 2.188940 9.068596 10.003952 8.845154 9.386923 9.938146 11.158527 9.730854 10.613037 3.425204 1.096264 10.251299 11.442708 3.855459 2.177201 7.438351 4.250074 3.252885 3.738733 2.502378 5.513211 4.669908 9.043322 9.978840 8.628424 8.844049 10.532690 11.953642 10.183153 11.032312 4.354513 0.000000 7.197534 6.480243 12.716895 5.479783 3.942830 6.212712 9.272538 8.890948 8.272649 6.284727 10.150138 3.441997 6.245991 3.447901 7.253667 2.182059 7.298281 2.181963 8.178262 10.595783 11.128202 1.095739 8.201037 11.884800 12.344484 5.896815 9.692486 10.159044 8.057815 8.672850 8.834149 7.926863 4.345728 5.705290 4.350055 7.531050 2.516065 7.600881 2.513333 9.051969 10.065336 11.053489 0.000000 6.947477 6.355971 13.050517 5.480014 6.252594 3.937606 8.863796 9.759121 7.905590 6.158511 10.820471 6.752278 3.445376 6.847293 3.442418 7.721464 2.182545 7.806900 2.180649 10.711643 12.110912 8.208685 1.095755 11.892203 13.121042 5.893280 8.418608 9.597255 9.208906 10.335394 7.455311 8.533824 6.624999 4.347219 6.812225 4.347254 8.294488 2.513034 8.437988 2.514267 9.835637 12.420193 9.088044 0.000000 6.844397 9.143647 2.090325 8.491071 9.417795 9.310207 5.377371 4.742612 6.778231 8.188949 3.447845 9.523746 10.630428 10.419027 8.930436 10.593933 11.493803 11.402765 9.945835 2.186239 3.855998 11.491061 11.189033 1.096240 3.301898 7.586043 4.896541 5.644882 4.860017 5.566943 7.405099 7.409453 8.930747 11.082919 10.552585 7.977870 10.854125 12.518837 12.227328 9.882055 2.518564 4.950770 12.371577 12.016629 0.000000 7.676069 9.534200 2.089978 9.838612 10.561566 10.948899 5.516692 4.748915 6.914167 8.994110 3.447614 10.985642 12.038259 11.099063 11.054359 11.883505 13.110546 11.984871 12.217240 3.856185 2.186914 12.362098 13.199256 3.302349 1.096263 9.252091 5.764095 5.135478 5.528707 4.812885 7.571592 7.029232 10.777358 12.149693 10.970420 10.349898 12.344480 13.979615 12.518495 12.455153 4.950988 2.518354 13.153883 14.125534 4.172354 0.000000 C22H21NO2 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 0 310.2408999999998 AuxInfo=1/0/N:22,23,16,18,17,19,7,8,12,14,13,15,20,21,24,25,9,11,5,6,4,10,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.2,24.1/rA:46OO1N2CC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s1s7;s1s2s4;s8;s5;s6;s5;s6;s12;s13;s14;s15;s11;s11;s16s18;s17s19;s3s20;s3s21;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3197164 0.0904308 0.0807963 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= 18528 NPrTT= 94983 LenC2= 14886 LenP2D= 45528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.36491117167 -1054.36435262192 0.000558549747 -1054.57269348061 -0.208340858690 -1054.00830597037 0.564387510247 -1054.69457965214 -0.686273681772 -1054.73804526430 -0.043465612162 -1054.74009956648 -0.002054302176 -1054.74015277560 -0.000053209126 -1054.74016476202 -0.000011986421 -1054.74025366040 -0.000088898378 -1054.74025416912 -0.000000508715 -1054.74025430780 -0.000000138687 -1054.74025494790 -0.000000640101 -1054.74025501122 -0.000000063321 -1054.74025501373 -0.000000002503 -1054.74025501403 -0.000000000299 -1054.74025501407 -0.000000000046 -1054.74025501 17 1.049355750131e+03 -6.309803889308e+03 2.277686091043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590434. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.97D+02 9.18D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.45D+02 2.81D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 7.07D-01 9.31D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 7.12D-04 4.80D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 101 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.37D-07 3.63D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.98D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.06D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 667 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.316 3.319 233.175 13.792 23.595 215.804 440.969 16.751 399.779 56.787 77.364 461.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5146.300S 2017-05-13T09:53:33.000+02:00 -18.81523 -18.76861 -13.99825 -10.03607 -9.96439 -9.93764 -9.93748 -9.93642 -9.93575 -9.92444 -9.92436 -9.91796 -9.91764 -9.91749 -9.91376 -9.91019 -9.90970 -9.90943 -9.90884 -9.90871 -9.90813 -9.90807 -9.90777 -9.90534 -9.90352 -1.01588 -0.93830 -0.86374 -0.79188 -0.77574 -0.76219 -0.73584 -0.71674 -0.69353 -0.67829 -0.67645 -0.67458 -0.65653 -0.62959 -0.57546 -0.57367 -0.55520 -0.54710 -0.54344 -0.54223 -0.52854 -0.50898 -0.47097 -0.46707 -0.46212 -0.44737 -0.44503 -0.43415 -0.42632 -0.42233 -0.41281 -0.40779 -0.39865 -0.39616 -0.39420 -0.38618 -0.38124 -0.38065 -0.37717 -0.37344 -0.35918 -0.35464 -0.34914 -0.33694 -0.33127 -0.32645 -0.32587 -0.32070 -0.31560 -0.31112 -0.30381 -0.30300 -0.30121 -0.29659 -0.26663 -0.24931 -0.24224 -0.24184 -0.22993 -0.22786 -0.22339 -0.21752 -0.20205 -0.06237 -0.06148 -0.05227 -0.04687 -0.04142 -0.03734 -0.02545 0.04326 0.07101 0.07448 0.08205 0.08563 0.09228 0.09409 0.09646 0.10384 0.11159 0.11605 0.12427 0.12878 0.12973 0.13321 0.13589 0.13626 0.14325 0.14541 0.14684 0.15062 0.15252 0.15700 0.16135 0.16494 0.16835 0.18020 0.18337 0.18638 0.19770 0.20469 0.20936 0.21246 0.21582 0.21919 0.22194 0.23009 0.23851 0.24777 0.25255 0.25517 0.26406 0.27321 0.27465 0.27786 0.28019 0.28343 0.28496 0.28742 0.29189 0.29970 0.30773 0.31127 0.31999 0.32457 0.32645 0.32957 0.33339 0.33371 0.34230 0.34631 0.34856 0.35124 0.35395 0.36144 0.36525 0.36599 0.36781 0.37215 0.38001 0.38446 0.39117 0.39439 0.39509 0.39975 0.40499 0.40799 0.41171 0.41515 0.41728 0.42533 0.42915 0.43362 0.44512 0.44841 0.45313 0.45942 0.46563 0.46792 0.48087 0.48832 0.49228 0.49917 0.50345 0.52073 0.53065 0.53791 0.55232 0.56573 0.57709 0.58080 0.59156 0.60020 0.61670 0.61949 0.62139 0.62440 0.63066 0.63559 0.63753 0.66262 0.66829 0.67208 0.68036 0.68702 0.68876 0.69968 0.71719 0.72766 0.73950 0.74637 0.79451 0.81675 0.82809 0.84606 0.85505 0.85807 0.86791 0.88946 0.90317 0.91308 0.91573 0.91936 0.92853 0.93151 0.93880 0.94372 0.97887 0.98252 0.99116 1.00526 1.02302 1.03280 1.04170 1.04935 1.06931 1.08648 1.09074 1.09753 1.10749 1.11634 1.12751 1.14500 1.15452 1.16154 1.19473 1.21235 1.23723 1.26095 1.27221 1.28951 1.30948 1.34295 1.35786 1.37431 1.41812 1.44755 1.48189 1.49855 1.51377 1.69095 1.77651 22.27002 22.33336 22.37290 22.46220 22.49424 22.50368 22.54557 22.55340 22.55601 22.55754 22.56627 22.62562 22.64015 22.65485 22.65819 22.66352 22.68544 22.68728 22.70733 22.71722 22.77060 22.78893 31.50789 41.50134 41.55358 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270453 -0.244324 -0.006361 -0.523849 0.468740 0.491914 -0.413793 -0.536260 -0.268156 0.260180 0.509327 -0.417020 -0.350751 -0.389368 -0.433352 -0.227502 -0.226912 -0.240465 -0.226000 -0.345723 -0.357314 -0.242555 -0.243156 -0.332295 -0.329636 0.238225 0.233098 0.217348 0.237704 0.205720 0.243375 0.225144 0.227691 0.250561 0.279262 0.228755 0.225697 0.226134 0.226357 0.226262 0.235743 0.233637 0.229162 0.229222 0.237819 0.238170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.270453 -0.244324 -0.006361 -0.285624 0.468740 0.491914 0.036654 -0.092837 0.200362 0.260180 0.509327 -0.189329 -0.100190 -0.110105 -0.204597 -0.001805 -0.000778 -0.014108 0.000262 -0.109980 -0.123678 -0.013393 -0.013934 -0.094476 -0.091466 0.00000 7.30609728e-01 4.22344501e-02 9.30636129e-02 2.70316497e+02 3.31890458e+00 2.33174953e+02 1.37924537e+01 2.35947092e+01 2.15803787e+02 -15.4266 -5.0116 -4.2324 -0.0006 -0.0006 -0.0002 5.8215 10.2162 13.1433 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 -11.6500 9.3023 11.5575 18.2342 25.4912 38.2731 48.0803 56.5708 88.0253 97.3449 112.6665 163.2976 192.6347 211.7306 239.6593 244.0196 268.0106 280.0916 295.8485 328.6769 337.8749 368.3126 401.5538 404.8804 426.9023 477.1714 499.5472 512.7691 546.0693 591.4576 614.9401 615.5935 628.0105 663.3769 694.8491 704.5100 709.2783 726.1614 744.0200 750.0519 756.0864 783.7176 793.9362 818.7143 838.4214 846.5484 857.0932 859.9904 862.2520 884.6381 887.5933 913.6450 931.0083 952.6498 960.8483 964.1080 971.8948 975.8164 984.7423 989.9874 991.1723 994.2105 1003.1174 1006.6316 1027.6649 1030.0632 1053.3761 1061.4594 1078.4659 1079.7054 1089.3140 1096.2448 1099.5990 1166.1035 1172.0933 1172.7187 1180.1258 1189.6297 1193.8831 1195.4385 1214.4869 1216.5352 1228.7245 1250.0217 1274.3848 1295.3339 1298.0040 1311.3485 1335.8345 1336.4399 1339.6488 1352.2179 1361.7410 1382.2186 1386.1340 1404.1517 1440.9226 1442.8449 1453.2474 1466.7744 1470.4272 1479.6901 1482.3677 1483.4295 1556.9037 1589.0009 1591.6810 1594.8999 1607.5860 1612.0866 1634.2113 2989.8758 2996.7075 3007.0558 3042.4273 3046.7546 3065.8440 3077.3542 3116.4090 3117.3861 3122.3809 3123.1163 3126.6053 3128.3164 3140.0228 3141.1123 3143.4311 3150.3274 3152.4754 3155.0894 3164.3461 3167.1352 3.7331 5.2265 4.2824 4.9836 4.1721 4.2999 4.0225 4.9071 5.7144 4.8858 5.3299 5.4152 3.9109 5.1854 3.7892 4.4814 3.0382 4.5967 5.0423 2.5898 5.3676 2.4834 2.7913 2.8764 3.7690 3.4942 3.7351 3.4893 6.3255 4.1539 6.3062 6.3673 4.8433 6.9190 3.6502 2.1425 1.8631 2.9469 1.9239 3.5854 1.8238 2.5187 2.0027 2.7449 1.9503 1.2571 3.0883 1.4764 2.9397 1.9719 1.2866 1.6832 1.5320 3.1236 5.9761 1.4401 1.3957 1.4915 1.4006 5.9083 5.5024 1.3358 1.3231 2.3444 2.2463 2.2308 2.0074 2.1838 2.3213 1.6624 1.5997 1.7658 2.5369 1.2998 1.1046 1.0794 2.5284 1.1524 2.2727 1.1294 1.2129 1.3884 2.0659 1.4852 1.3125 1.3415 1.6067 5.2252 1.2707 1.2755 1.2729 1.4309 1.5447 6.7656 6.5943 2.0256 2.1967 2.1167 1.0903 1.9979 1.0848 2.2176 2.2227 1.1047 6.7200 5.7601 6.1068 6.0866 6.0373 5.9803 9.1959 1.0600 1.0607 1.0597 1.0981 1.0841 1.1038 1.1071 1.0871 1.0867 1.0865 1.0884 1.0869 1.0868 1.0924 1.0923 1.0961 1.0994 1.0951 1.0955 1.1012 1.1004 0.0003 0.0003 0.0003 0.0010 0.0016 0.0037 0.0055 0.0093 0.0261 0.0273 0.0399 0.0851 0.0855 0.1370 0.1282 0.1572 0.1286 0.2125 0.2600 0.1648 0.3610 0.1985 0.2652 0.2778 0.4047 0.4687 0.5492 0.5405 1.1113 0.8562 1.4050 1.4216 1.1255 1.7940 1.0383 0.6265 0.5522 0.9155 0.6275 1.1884 0.6143 0.9115 0.7438 1.0840 0.8077 0.5308 1.3367 0.6433 1.2877 0.9092 0.5972 0.8278 0.7824 1.6702 3.2507 0.7886 0.7768 0.8368 0.8002 3.4117 3.1849 0.7780 0.7844 1.3996 1.3977 1.3945 1.3124 1.4496 1.5907 1.1418 1.1184 1.2502 1.8073 1.0413 0.8941 0.8746 2.0747 0.9609 1.9086 0.9509 1.0540 1.2106 1.8377 1.3673 1.2559 1.3262 1.5949 5.2940 1.3359 1.3422 1.3460 1.5415 1.6877 7.6157 7.4650 2.3530 2.6872 2.5963 1.3566 2.5325 1.3819 2.8607 2.8777 1.4323 9.5972 8.5689 9.1153 9.1220 9.1926 9.1569 14.4697 5.5830 5.6122 5.6459 5.9884 5.9293 6.1125 6.1772 6.2206 6.2223 6.2407 6.2549 6.2603 6.2665 6.3461 6.3498 6.3813 6.4289 6.4125 6.4251 6.4967 6.5035 0.3102 0.0743 0.1254 0.6111 2.1911 0.6003 0.5999 0.3262 0.1987 0.7810 1.0205 1.5676 4.1150 5.5561 3.1841 0.1080 3.5121 0.0715 0.0795 0.4935 7.9352 0.0040 0.1020 0.1424 8.7210 3.8944 9.8339 16.7443 12.4494 8.0823 0.7693 0.8686 27.1883 0.4296 10.0951 42.8410 51.3382 21.6604 26.6350 2.1832 22.7239 11.4177 27.9496 11.9990 27.1985 0.0666 2.5682 1.4715 4.3715 0.8097 0.0054 13.9411 8.5062 20.7090 4.5257 2.3117 0.1496 0.0044 0.1108 0.5779 2.8222 0.2068 2.3343 42.6691 8.5372 7.9317 11.4756 8.3130 30.8135 1.8611 25.9518 131.1864 364.7470 3.6242 1.1385 1.0824 6.3568 1.4303 3.7516 0.9303 10.8921 3.1421 2.6409 6.3766 0.5851 8.2339 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