Gaussian 09 GINC-KIMIK2025 CBGUSER 000003696 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13891.inp" -scrdir="/scratch/" chk=000003696.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 000003696 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 3 4 5 11 20 21 10 22 23 8 12 9 13 7 8 24 25 9 26 27 14 15 11 28 29 30 31 16 32 17 33 18 34 19 35 18 36 19 37 38 39 40 41 42 43 44 45 1.4718 1.4223 1.4189 1.4579 1.4641 1.464 1.5283 1.0965 1.0964 1.4163 1.4208 1.4048 1.412 1.5199 1.514 1.0982 1.0987 1.5015 1.0972 1.0974 1.4173 1.4064 1.5318 1.0953 1.0971 1.0972 1.0983 1.3972 1.0868 1.3961 1.0884 1.3895 1.089 1.3919 1.0874 1.3813 1.086 1.3879 1.086 1.0852 1.0858 1.0958 1.0961 1.0958 1.097 1.0962 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 11 11 20 1 1 1 10 10 22 1 1 8 1 1 9 7 7 7 8 8 24 6 6 6 9 9 26 4 4 6 5 5 7 3 3 3 11 11 28 2 2 2 10 10 30 4 4 16 5 5 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 40 40 41 2 2 2 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 5 20 21 21 10 22 23 22 23 23 8 12 12 9 13 13 8 24 25 24 25 25 9 26 27 26 27 27 6 14 14 7 15 15 11 28 29 28 29 29 10 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.6211 113.824 128.1634 110.6212 110.6267 110.2777 110.7206 111.8237 111.2412 112.2915 105.9935 104.4591 124.2478 119.3096 116.4027 121.6847 120.6434 117.6703 116.2604 110.7526 106.311 108.2892 108.0093 106.7774 109.8521 112.0034 108.7935 110.2094 109.7418 106.1534 125.9415 119.6919 114.3663 120.264 120.346 119.3881 114.5985 110.6577 110.2227 105.5406 111.5459 103.6175 111.958 109.6801 110.9368 108.546 108.5599 107.0049 123.0042 121.8935 115.0603 121.6819 120.6984 117.5922 122.02 119.889 118.0887 120.8046 120.358 118.8373 119.7353 120.008 120.2496 119.8738 119.9915 120.1336 119.1261 120.3565 120.5173 119.6232 120.1488 120.2279 110.5253 112.2123 110.5865 108.3692 106.5537 108.3943 110.2048 112.4427 112.2602 107.5211 104.7451 109.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 4 4 4 5 5 5 3 3 5 5 3 3 4 4 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 1 1 1 22 22 22 23 23 23 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 8 8 8 24 24 24 25 25 25 7 7 24 24 25 25 6 6 26 26 27 27 4 4 6 6 5 5 7 7 3 3 3 28 28 28 29 29 29 4 4 32 32 5 5 33 33 8 8 34 34 9 9 35 35 12 12 36 36 13 13 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 22 23 10 22 23 8 12 8 12 9 13 9 13 10 30 31 10 30 31 40 41 42 40 41 42 43 44 45 43 44 45 11 28 29 11 28 29 11 28 29 6 14 6 14 16 32 16 32 7 15 7 15 17 33 17 33 9 26 27 9 26 27 9 26 27 4 14 4 14 4 14 5 15 5 15 5 15 18 34 18 34 19 35 19 35 2 30 31 2 30 31 2 30 31 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 39 -63.2622 62.7772 179.1509 123.3292 -110.6314 5.7423 160.1176 -22.2643 -27.5574 150.0607 -136.6331 42.8769 50.7993 -129.6908 177.3053 -62.1364 55.8585 54.8051 175.3635 -66.6416 58.6373 -62.4507 176.3863 -178.6591 60.253 -60.91 171.9976 52.0574 -71.663 49.2972 -70.643 165.6366 -177.69 63.1327 -50.886 56.5324 -62.645 -176.6636 -56.9348 -176.1122 69.8692 -3.6095 176.1772 178.7093 -1.504 -177.2734 0.2502 0.5285 178.0521 -0.1061 179.3898 -179.6301 -0.1341 -179.4971 2.455 0.032 -178.0159 75.4509 -47.371 -164.4024 -48.6847 -171.5067 71.4619 -164.3116 72.8664 -44.165 -25.6955 154.5079 99.6986 -80.098 -145.0164 35.187 -67.3593 113.14 56.515 -122.9857 173.0716 -6.4292 1.5715 -178.9933 -178.6181 0.8171 0.1261 -179.941 179.6264 -0.4407 62.0115 -59.2039 -175.1827 -175.981 62.8035 -53.1752 -64.1092 174.6754 58.6966 0.4774 179.5064 -177.2016 1.8274 0.0819 -179.5443 178.1879 -1.4383 -0.5378 179.5829 -179.9828 0.1379 -0.0101 179.8534 -179.9439 -0.0804 -0.4786 179.4005 -179.5052 0.3739 -0.0924 -179.9558 179.5332 -0.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13680 LenP2D= 43347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00356 0.00399 0.00468 0.00794 0.00875 0.00987 0.01223 0.01289 0.01389 0.01568 0.01586 0.01830 0.01934 0.01989 0.02034 0.02039 0.02069 0.02099 0.02174 0.02189 0.02194 0.02206 0.02223 0.02225 0.02284 0.02422 0.02549 0.03571 0.03683 0.04489 0.04766 0.04894 0.05240 0.05507 0.05555 0.05645 0.06597 0.07056 0.07120 0.07497 0.07538 0.08228 0.08907 0.09060 0.09477 0.09660 0.09923 0.11861 0.11981 0.12808 0.13101 0.15197 0.15962 0.15993 0.15999 0.15999 0.16000 0.16001 0.16002 0.16010 0.16018 0.16039 0.16071 0.16086 0.16142 0.16655 0.18022 0.19047 0.20646 0.21936 0.22010 0.22358 0.22517 0.22629 0.23129 0.23448 0.24109 0.24371 0.25086 0.25664 0.28397 0.29559 0.30249 0.30364 0.31280 0.32347 0.33835 0.33884 0.33918 0.33971 0.33981 0.33999 0.34017 0.34072 0.34108 0.34111 0.34142 0.34152 0.34254 0.34347 0.34433 0.34793 0.34924 0.35023 0.35119 0.35283 0.35296 0.35331 0.35438 0.35570 0.35859 0.36600 0.36864 0.38787 0.39750 0.40312 0.40962 0.41145 0.41587 0.42444 0.44180 0.45153 0.45715 0.46188 0.46918 0.47566 0.48832 0.51899 RFO step: Lambda=-3.92012547D-08. 1 2 0.00078783 0.00000028 0.00000094 0.00000093 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81275 2.71319 2.72213 2.80626 2.79143 2.79157 2.91988 2.10142 2.08073 2.71662 2.70313 2.68981 2.68518 2.92496 2.89156 2.09624 2.09305 2.85526 2.09315 2.08899 2.68250 2.67370 2.91609 2.08935 2.09094 2.09473 2.12076 2.65784 2.06548 2.66557 2.06990 2.66184 2.07481 2.67017 2.07337 2.66724 2.07127 2.67187 2.07093 2.06915 2.07011 2.08785 2.11757 2.08800 2.08729 2.11757 2.08487 2.07807 2.02448 2.14515 1.95173 1.97451 1.94855 1.96526 1.96464 1.88120 1.91705 1.88098 1.84868 2.17326 2.05492 2.05498 2.10758 2.08992 2.08452 2.02877 1.88423 1.90295 1.91265 1.87574 1.85174 1.93202 1.90380 1.90296 1.92570 1.91890 1.87951 2.20225 2.06618 2.01461 2.07829 2.07857 2.12584 1.95125 1.93187 1.89762 1.88855 1.93699 1.85539 1.98227 1.87147 1.94481 1.90040 1.89841 1.86211 2.13759 2.08370 2.06151 2.10799 2.08482 2.09020 2.15178 2.05212 2.07920 2.11932 2.07209 2.09160 2.09198 2.08521 2.10596 2.09394 2.08926 2.09989 2.06370 2.10563 2.11381 2.08184 2.09986 2.10149 1.91586 1.97920 1.91383 1.88406 1.88598 1.88236 1.90941 1.97283 1.92849 1.88644 1.87900 1.88489 -1.12878 1.04983 3.08209 2.28746 -1.81712 0.21515 2.75688 -0.37668 -0.67932 2.47030 -2.34537 0.74408 1.08248 -2.11125 -2.91639 -0.81617 1.21551 1.14858 -3.03439 -1.00271 0.99519 -1.11353 3.06456 -3.05584 1.11863 -0.98647 -3.11863 1.06163 -1.05289 0.94467 -1.15826 3.01040 -3.13032 1.04605 -0.98581 0.94843 -1.15838 3.09295 -1.05789 3.11848 1.08663 -0.02962 3.13131 3.10394 -0.01832 -3.13400 -0.02277 0.01507 3.12630 -0.06499 3.10966 3.12858 0.02005 -3.09649 0.06588 -0.00634 -3.12716 1.24868 -0.87336 -2.92147 -0.90767 -3.02970 1.20537 -2.91204 1.24911 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0.00028 0.00045 0.00049 0.00048 0.00051 0.00045 0.00045 0.00047 0.00050 0.00047 0.00049 0.00046 0.00042 0.00045 -0.00086 -0.00085 -0.00091 -0.00087 -0.00086 -0.00092 0.00031 0.00023 0.00028 0.00041 0.00033 0.00037 0.00037 0.00029 0.00034 -0.00037 -0.00018 -0.00053 -0.00034 0.00008 0.00006 0.00023 0.00021 -0.00011 0.00005 -0.00027 -0.00011 -0.00013 -0.00014 0.00003 0.00002 0.00008 0.00012 0.00013 -0.00001 0.00003 0.00004 0.00001 0.00005 0.00006 0.00025 0.00007 0.00036 0.00018 0.00039 0.00021 -0.00013 -0.00030 -0.00023 -0.00040 -0.00011 -0.00028 0.00024 0.00013 0.00040 0.00029 0.00010 0.00007 0.00027 0.00024 -0.00050 -0.00050 -0.00053 -0.00061 -0.00061 -0.00064 -0.00053 -0.00053 -0.00056 0.00000 -0.00003 0.00002 -0.00001 0.00006 0.00000 0.00006 0.00001 0.00000 -0.00003 0.00011 0.00008 -0.00001 0.00000 0.00002 0.00004 -0.00012 -0.00009 -0.00009 -0.00005 -0.00007 -0.00008 -0.00001 -0.00003 2.81269 2.71306 2.72217 2.80626 2.79144 2.79153 2.91992 2.10140 2.08071 2.71658 2.70317 2.68976 2.68517 2.92505 2.89149 2.09621 2.09304 2.85520 2.09312 2.08897 2.68254 2.67374 2.91606 2.08934 2.09086 2.09466 2.12072 2.65777 2.06549 2.66553 2.06991 2.66177 2.07481 2.67010 2.07336 2.66725 2.07125 2.67187 2.07090 2.06913 2.07010 2.08783 2.11752 2.08796 2.08725 2.11755 2.08486 2.07829 2.02449 2.14504 1.95174 1.97442 1.94862 1.96515 1.96470 1.88126 1.91693 1.88106 1.84873 2.17320 2.05495 2.05501 2.10755 2.08989 2.08459 2.02872 1.88431 1.90285 1.91270 1.87577 1.85174 1.93185 1.90377 1.90297 1.92577 1.91903 1.87951 2.20228 2.06614 2.01461 2.07823 2.07853 2.12594 1.95136 1.93167 1.89763 1.88866 1.93690 1.85544 1.98218 1.87150 1.94482 1.90042 1.89843 1.86212 2.13760 2.08358 2.06162 2.10797 2.08464 2.09039 2.15176 2.05215 2.07919 2.11927 2.07214 2.09160 2.09193 2.08530 2.10592 2.09387 2.08937 2.09986 2.06377 2.10561 2.11377 2.08194 2.09982 2.10143 1.91589 1.97922 1.91383 1.88405 1.88596 1.88233 1.90944 1.97281 1.92855 1.88643 1.87892 1.88491 -1.12867 1.04973 3.08214 2.28709 -1.81769 0.21471 2.75641 -0.37699 -0.67925 2.47053 -2.34453 0.74509 1.08276 -2.11080 -2.91591 -0.81569 1.21602 1.14903 -3.03394 -1.00224 0.99570 -1.11306 3.06506 -3.05538 1.11905 -0.98602 -3.11949 1.06077 -1.05380 0.94380 -1.15912 3.00948 -3.13001 1.04628 -0.98553 0.94884 -1.15805 3.09332 -1.05752 3.11878 1.08696 -0.02999 3.13113 3.10341 -0.01866 -3.13392 -0.02270 0.01530 3.12652 -0.06510 3.10972 3.12831 0.01993 -3.09662 0.06574 -0.00631 -3.12713 1.24876 -0.87324 -2.92134 -0.90768 -3.02967 1.20541 -2.91203 1.24916 -0.79894 -0.33351 2.78906 1.80814 -1.35247 -2.47019 0.65239 -1.19151 1.91592 0.91747 -2.25828 2.98811 -0.18764 0.00866 3.13576 -3.11549 0.01162 -0.02092 3.14114 -3.12835 0.03372 0.97875 -1.10505 -3.12798 3.11049 1.02669 -0.99624 -1.14324 3.05614 1.03321 -0.00085 3.13183 -3.11243 0.02025 -0.00696 -3.13442 3.11380 -0.01366 0.00588 3.13706 -3.12101 0.01017 0.00778 -3.13066 3.12868 -0.00976 -0.00979 -3.14092 3.14083 0.00970 0.00629 -3.13846 3.13367 -0.01108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.003500 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.219865e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 3 4 5 11 20 21 10 22 23 8 12 9 13 7 8 24 25 9 26 27 14 15 11 28 29 30 31 16 32 17 33 18 34 19 35 18 36 19 37 38 39 40 41 42 43 44 45 1.4884 1.4358 1.4405 1.485 1.4772 1.4772 1.5451 1.112 1.1011 1.4376 1.4304 1.4234 1.4209 1.5478 1.5301 1.1093 1.1076 1.5109 1.1076 1.1054 1.4195 1.4149 1.5431 1.1056 1.1065 1.1085 1.1223 1.4065 1.093 1.4106 1.0953 1.4086 1.0979 1.413 1.0972 1.4114 1.0961 1.4139 1.0959 1.0949 1.0955 1.1048 1.1206 1.1049 1.1045 1.1206 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 11 11 20 1 1 1 10 10 22 1 1 8 1 1 9 7 7 7 8 8 24 6 6 6 9 9 26 4 4 6 5 5 7 3 3 3 11 11 28 2 2 2 10 10 30 4 4 16 5 5 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 40 40 41 2 2 2 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 5 20 21 21 10 22 23 22 23 23 8 12 12 9 13 13 8 24 25 24 25 25 9 26 27 26 27 27 6 14 14 7 15 15 11 28 29 28 29 29 10 30 31 30 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.0646 115.9939 122.9082 111.8258 113.131 111.6438 112.6011 112.5654 107.7846 109.839 107.7725 105.9214 124.5186 117.7383 117.7416 120.7553 119.7438 119.4341 116.2398 107.9586 109.0309 109.5867 107.4721 106.0971 110.6967 109.0797 109.0315 110.3346 109.945 107.6881 126.1796 118.3835 115.4285 119.0773 119.0931 121.8014 111.7986 110.6882 108.7253 108.2057 110.9811 106.3059 113.5758 107.2272 111.4292 108.8846 108.7707 106.6913 122.4748 119.3874 118.1158 120.7787 119.4512 119.7594 123.2877 117.5779 119.1294 121.4279 118.7217 119.84 119.8617 119.4739 120.6624 119.974 119.706 120.315 118.2415 120.6436 121.1122 119.2805 120.3128 120.4064 109.7709 113.3999 109.6546 107.9484 108.0589 107.8512 109.4012 113.0346 110.4941 108.0851 107.659 107.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 4 5 5 5 3 3 5 5 3 3 4 4 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 1 1 1 22 22 22 23 23 23 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 8 8 8 24 24 24 25 25 25 7 7 24 24 25 25 6 6 26 26 27 27 4 4 6 6 5 5 7 7 3 3 3 28 28 28 29 29 29 4 4 32 32 5 5 33 33 8 8 34 34 9 9 35 35 12 12 36 36 13 13 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 22 23 10 22 23 8 12 8 12 9 13 9 13 10 30 31 10 30 31 40 41 42 40 41 42 43 44 45 43 44 45 11 28 29 11 28 29 11 28 29 6 14 6 14 16 32 16 32 7 15 7 15 17 33 17 33 9 26 27 9 26 27 9 26 27 4 14 4 14 4 14 5 15 5 15 5 15 18 34 18 34 19 35 19 35 2 30 31 2 30 31 2 30 31 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 -64.6746 60.1505 176.5909 131.0618 -104.1132 12.3272 157.9577 -21.5822 -38.9222 141.5379 -134.38 42.6328 62.0214 -120.9658 -167.0969 -46.763 69.6434 65.8086 -173.8575 -57.4511 57.0204 -63.8005 175.5865 -175.0866 64.0926 -56.5204 -178.6841 60.8268 -60.3263 54.1256 -66.3635 172.4835 -179.3543 59.9342 -56.4826 54.3412 -66.3702 177.2129 -60.6126 178.6759 62.2591 -1.6971 179.4107 177.8427 -1.0494 -179.5652 -1.3045 0.8632 179.1239 -3.7238 178.1706 179.2543 1.1486 -177.4158 3.7745 -0.3633 -179.173 71.5439 -50.0399 -167.388 -52.0055 -173.5893 69.0626 -166.8475 71.5687 -45.7794 -19.1232 159.7976 103.5781 -77.5011 -141.5539 37.3669 -68.2613 109.7909 52.5806 -129.3672 171.2129 -10.7348 0.4824 179.6586 -178.5275 0.6488 -1.2047 179.9702 -179.2566 1.9183 56.1069 -63.2859 -179.1899 178.2528 58.86 -57.0439 -65.4725 175.1347 59.2307 -0.0487 179.4425 -178.3304 1.1607 -0.4018 -179.5894 178.4043 -0.7833 0.3369 179.7422 -178.8272 0.5781 0.4466 -179.3736 179.2587 -0.5615 -0.5539 -179.9563 179.9611 0.5587 0.3641 -179.8159 179.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382066 0.000000 1.471751 3.058828 0.000000 1.422286 5.329696 2.475865 0.000000 1.418926 4.947651 2.422076 2.555439 0.000000 3.106701 7.113636 4.521259 2.610622 3.099873 0.000000 2.908151 6.348812 4.157705 3.076204 2.520678 1.519879 0.000000 2.509183 6.542050 3.789720 1.416280 3.144072 1.514029 2.576548 0.000000 2.465903 5.886504 3.626440 3.194480 1.404781 2.472718 1.501457 3.187892 0.000000 2.468463 2.478265 1.528281 3.024796 3.528804 4.959053 4.522480 4.191374 4.412172 0.000000 3.857963 1.457877 2.575048 4.467940 4.797940 6.489143 5.980173 5.691758 5.760807 1.531774 0.000000 2.453617 5.451797 2.843604 1.420848 3.760693 3.855639 4.465632 2.411291 4.584635 3.174545 4.346418 0.000000 2.459521 5.060887 2.891528 3.683237 1.411950 4.384996 3.798047 4.408572 2.410229 4.237210 5.209384 4.655700 0.000000 3.782329 7.599698 4.908917 2.450167 4.528094 2.464099 3.792290 1.417338 4.555003 5.155325 6.575115 2.750666 5.727803 0.000000 3.747651 6.754949 4.764322 4.550707 2.438792 3.500582 2.510941 4.455762 1.406405 5.627539 6.860152 5.922565 2.771256 5.751996 0.000000 3.754703 6.683224 4.230956 2.476601 4.977599 4.318703 5.253962 2.813367 5.616703 4.373246 5.456233 1.397173 5.922974 2.388989 6.942640 0.000000 3.745689 6.052253 4.234666 4.904564 2.452212 5.035086 4.299241 5.394075 2.798111 5.491331 6.404492 5.974859 1.396113 6.714384 2.402737 7.188092 0.000000 4.275821 7.667592 5.096063 2.856276 5.290523 3.776236 4.984352 2.455191 5.606591 5.239676 6.484036 2.403063 6.378244 1.389501 6.871514 1.381343 7.509070 0.000000 4.247718 6.830487 5.011961 5.257511 2.828967 4.676540 3.798064 5.414432 2.433139 6.085026 7.141267 6.513063 2.409477 6.725593 1.391855 7.632114 1.387879 7.724690 0.000000 5.802463 1.464082 4.421038 6.686732 6.382872 8.556994 7.798313 7.928483 7.337450 3.777373 2.402582 6.641623 6.382790 8.915434 8.155657 7.792590 7.311625 8.862463 8.146609 0.000000 4.517452 1.464003 3.521770 5.545243 4.824507 6.834866 5.825093 6.550789 5.455848 2.852345 2.402597 5.977241 5.063892 7.706213 6.197497 7.217030 5.859103 8.001392 6.381420 2.402610 0.000000 2.137310 3.417818 1.096465 2.809971 3.109152 5.156828 5.024797 4.214605 4.431562 2.192973 2.841885 2.714418 3.299967 5.154727 5.525580 4.041281 4.669780 5.098708 5.625990 4.580281 4.230884 0.000000 2.130126 2.659096 1.096423 3.405958 2.460387 5.096733 4.462108 4.616638 3.657841 2.112146 2.745875 3.916302 2.496182 5.842754 4.551388 5.310434 3.689963 6.137561 4.569019 4.021474 3.008975 1.733414 0.000000 3.586561 7.808408 5.057386 3.168696 3.306745 1.098165 2.167677 2.131143 2.642922 5.740430 7.256355 4.362693 4.368007 2.874248 3.356032 4.773364 4.832649 4.170177 4.410518 9.262668 7.580224 5.578137 5.558501 0.000000 4.057859 7.826421 5.400625 3.402771 4.138362 1.098659 2.110694 2.127883 3.382493 5.612203 7.128964 4.488212 5.449661 2.549445 4.283516 4.700381 6.047208 3.908027 5.558292 9.244636 7.462508 6.063098 6.017398 1.763390 0.000000 2.832864 5.659807 3.820014 3.037096 2.802487 2.182507 1.097164 2.787799 2.143898 3.832824 5.242809 4.307986 4.129551 3.967715 3.247113 5.140831 4.795581 5.005558 4.443430 7.073523 5.059876 4.786922 4.158437 3.088426 2.555390 0.000000 3.982531 7.171034 5.187636 4.149987 3.418229 2.142191 1.097399 3.479722 2.138173 5.484538 6.895841 5.525597 4.546240 4.525522 2.572613 6.225736 4.767157 5.809179 3.962055 8.599243 6.481311 6.087255 5.390456 2.564083 2.319599 1.754422 0.000000 2.757048 3.377435 2.171723 2.759143 4.043873 4.839531 4.698087 3.843859 4.848262 1.095296 2.108320 2.567042 4.919629 4.554593 6.174309 3.554826 6.228287 4.448519 6.765128 4.506861 3.814125 2.560418 3.038222 5.676170 5.371753 3.999725 5.684442 0.000000 2.657635 2.795366 2.167587 3.260382 3.461331 4.632652 3.958221 4.153284 4.026719 1.097104 2.187303 3.751831 4.336581 5.202409 5.199207 4.884124 5.442574 5.516065 5.808989 4.126839 2.574521 3.093976 2.511217 5.506416 5.182538 3.109669 4.801984 1.723120 0.000000 4.165284 2.099198 2.804949 4.648448 5.206892 6.944576 6.617771 5.969411 6.322724 2.149257 1.097202 4.231453 5.493786 6.735308 7.444813 5.268363 6.755214 6.448850 7.634012 2.666725 3.355087 2.629764 3.087153 7.635848 7.632139 5.978655 7.603137 2.432985 3.074458 0.000000 4.617280 2.115648 3.498030 5.036236 5.611303 6.930513 6.431594 6.133377 6.428726 2.150239 1.098290 4.844425 6.166462 6.896263 7.565596 5.781515 7.342992 6.751488 7.971312 2.636274 2.722749 3.816667 3.753482 7.797382 7.431646 5.568389 7.288064 2.368614 2.497829 1.764916 0.000000 2.709973 4.860253 2.528369 2.198117 4.049013 4.787587 5.196129 3.419098 5.101156 2.873621 3.744927 1.086818 4.699349 3.834295 6.397353 2.102292 6.079752 3.351415 6.812393 5.929777 5.620418 2.059923 3.564750 5.273560 5.487824 4.958391 6.284884 2.352348 3.715754 3.410269 4.327734 0.000000 2.706227 4.733977 2.684294 3.901157 2.178799 5.134211 4.693112 4.869993 3.408065 4.147884 4.901313 4.574425 1.088358 6.097767 3.858671 5.872130 2.131013 6.530900 3.378628 5.945820 5.030486 2.760546 2.230660 5.141007 6.213688 4.912076 5.530251 4.839945 4.498830 4.995596 5.941874 4.382604 0.000000 4.675884 8.554501 5.891799 3.436823 5.229263 2.621049 4.063821 2.175553 4.999281 6.114183 7.559345 3.839520 6.446455 1.088989 6.057606 3.365428 7.292810 2.131082 7.124774 9.890213 8.551285 6.198255 6.774609 2.876875 2.317861 4.354500 4.567850 5.530252 6.042545 7.776638 7.833556 4.922468 6.923830 0.000000 4.631365 7.599457 5.708940 5.273673 3.425056 3.715917 2.718079 4.932388 2.169379 6.430565 7.693009 6.682713 3.858570 6.126724 1.087385 7.596240 3.381355 7.358443 2.140010 8.994425 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3.644178 6.346429 4.538797 6.911830 4.600097 4.061397 2.578230 3.082037 5.808861 5.391266 4.015277 5.754136 0.000000 2.740208 2.858280 2.170125 3.432166 3.656154 4.796419 4.112038 4.337202 4.231301 1.106476 2.197330 3.904320 4.525431 5.374141 5.432936 5.046882 5.661321 5.704103 6.056162 4.264840 2.832001 3.093555 2.485215 5.714140 5.300632 3.202706 4.931192 1.770218 0.000000 4.193783 2.099766 2.816808 4.705613 5.296780 7.030517 6.700721 6.043572 6.435157 2.171923 1.108483 4.250516 5.558794 6.777712 7.572316 5.277871 6.846101 6.489159 7.762215 2.567806 3.399392 2.565201 3.174954 7.781829 7.678769 6.010488 7.684046 2.472719 3.099651 0.000000 4.698117 2.163902 3.518013 5.203168 5.778128 7.104943 6.602714 6.322213 6.623688 2.180645 1.122256 5.002767 6.310238 7.077097 7.787961 5.953864 7.520042 6.950128 8.193376 2.819445 2.745364 3.789053 3.792072 8.016332 7.567722 5.697824 7.448160 2.465568 2.522933 1.789633 0.000000 2.654322 4.798578 2.485747 2.185233 3.947784 4.818310 5.189541 3.449238 5.054743 2.901690 3.749547 1.093006 4.508476 3.870989 6.318012 2.149816 5.899930 3.416681 6.687432 5.729762 5.772954 1.995768 3.522821 5.359685 5.510753 4.907167 6.289247 2.434842 3.790406 3.388704 4.433177 0.000000 2.691555 4.751697 2.713787 3.787724 2.179306 5.162267 4.707130 4.800649 3.446913 4.230893 4.934098 4.376066 1.095346 5.981277 3.904891 5.662370 2.173308 6.372463 3.436810 5.744880 5.308147 2.702289 2.337951 5.230479 6.244480 4.882936 5.573333 4.868955 4.620372 4.997976 6.011621 4.114263 0.000000 4.693617 8.654144 5.926430 3.439000 5.207485 2.616979 4.111561 2.159532 5.007115 6.185881 7.644571 3.876211 6.388871 1.097945 6.048116 3.415765 7.237678 2.166854 7.092308 9.956632 8.949688 6.254456 6.772129 2.860075 2.334027 4.391785 4.644003 5.581321 6.196898 7.818475 8.006667 4.968908 6.826328 0.000000 4.652872 7.786913 5.759554 5.276306 3.435907 3.752464 2.757457 4.939170 2.167402 6.593778 7.856627 6.680346 3.906864 6.143315 1.097181 7.602926 3.434925 7.380466 2.177878 9.163694 7.402065 6.555454 5.521783 3.489506 4.375312 3.597642 2.388100 7.057618 6.102161 8.476841 8.540851 7.198439 5.002054 6.261120 0.000000 4.620530 7.041444 4.853675 3.469068 5.839655 5.475006 6.394694 3.951999 6.646940 4.947321 5.779948 2.167146 6.569968 3.423762 7.930461 1.096071 7.874530 2.184366 8.484982 7.879669 7.972713 4.454346 5.928672 5.937925 5.828696 6.204183 7.399020 4.079330 5.674033 5.350402 6.150183 2.460944 6.295330 4.334874 8.651853 0.000000 4.646343 6.564835 4.966957 5.733089 3.450632 6.148992 5.448865 6.338271 3.938237 6.369898 7.068993 6.607387 2.173180 7.580174 3.436773 7.810066 1.095889 8.254571 2.182720 7.501503 6.732746 5.167289 4.327617 5.897659 7.208603 5.925844 5.932093 7.107749 6.463305 7.293101 8.103834 6.526137 2.497347 8.195614 4.346778 8.547618 0.000000 5.405157 8.741608 6.210091 3.972175 6.344023 4.673706 6.008255 3.474241 6.652157 6.323399 7.506865 3.438379 7.339663 2.180652 7.844979 2.188193 8.442052 1.094945 8.671002 9.812630 9.375521 6.159477 7.246550 4.996213 4.635579 6.033185 6.778148 5.453315 6.693949 7.361097 7.799795 4.326986 7.414819 2.501212 8.295354 2.536212 9.267475 0.000000 5.379221 7.903563 6.147525 6.304984 3.939533 5.616238 4.737102 6.397479 3.456129 7.323480 8.306909 7.522633 3.440895 7.649884 2.181523 8.605841 2.183335 8.672006 1.095453 9.064596 7.678030 6.691735 5.608133 5.211484 6.484003 5.453774 4.742702 7.990512 7.068437 8.774760 9.189895 7.763668 4.344711 7.968930 2.511849 9.534657 2.521510 9.640264 0.000000 5.809249 2.122917 4.321539 6.643350 6.545291 8.858134 8.286061 8.026760 7.727085 4.046890 2.682420 6.323193 6.370709 8.901467 8.604124 7.430116 7.413847 8.675413 8.477597 1.104844 3.398629 4.010898 4.096312 9.516922 9.606525 7.646688 9.195668 4.675669 4.718132 2.315813 3.180063 5.382117 5.656951 9.945475 9.553798 7.459989 7.573348 9.572354 9.349713 0.000000 6.467686 2.180008 5.041077 7.305803 7.224124 9.265542 8.545501 8.569326 8.196276 4.286351 2.797918 7.118938 7.273426 9.462362 9.094748 8.194386 8.270911 9.329274 9.138078 1.120570 2.792017 5.072744 4.794710 10.057248 9.877286 7.736868 9.344051 4.916127 4.622847 2.968988 2.705330 6.318753 6.767729 10.440072 9.924804 8.289485 8.550712 10.215356 9.995964 1.799833 0.000000 6.278780 2.121508 4.873105 7.363419 6.719189 9.225927 8.373959 8.663363 7.730526 4.634395 3.407041 7.362333 6.451926 9.718931 8.407777 8.598375 7.250639 9.723086 8.201916 1.104923 2.668589 4.885282 4.284493 9.875578 9.979121 7.724350 9.142147 5.511626 4.952405 3.583546 3.824705 6.549760 5.900102 10.699893 9.285062 8.799781 7.351973 10.694745 8.952994 1.788407 1.798785 0.000000 5.472837 2.118080 4.385879 6.693852 5.675196 7.969751 6.850005 7.758622 6.328562 4.052839 3.418752 7.117765 5.658126 8.965202 6.908314 8.425880 6.295584 9.288843 6.900489 2.645988 1.104544 4.928300 3.627231 8.664325 8.634859 6.149111 7.427123 5.086464 3.822463 4.208399 3.760360 6.602811 5.514943 9.808086 7.617592 8.895172 6.615704 10.319004 7.608366 3.643866 3.080760 2.390005 0.000000 5.537165 2.175623 4.467879 6.491154 6.090980 7.797806 6.808449 7.480702 6.667282 3.525019 2.792985 6.783418 6.447639 8.532614 7.504422 7.939404 7.302739 8.765330 7.800400 2.804896 1.120571 5.077627 4.104750 8.662304 8.285141 5.900142 7.401192 4.330750 3.163313 3.757106 2.593825 6.333170 6.352523 9.351582 8.137321 8.353826 7.812332 9.718672 8.620551 3.821833 2.690664 3.137891 1.801151 0.000000 4.085034 2.130873 3.239248 5.220833 4.407440 6.318616 5.223316 6.156846 4.929282 2.742939 2.742758 5.795743 4.781089 7.359840 5.713688 7.068621 5.580756 7.784403 6.012239 3.400978 1.103264 4.072584 2.699389 7.093981 6.914760 4.434207 5.824974 3.751721 2.201126 3.759352 3.105401 5.484816 4.849105 8.148191 6.375430 7.659239 6.170804 8.812673 6.848756 4.230669 3.824865 3.648951 1.782284 1.799105 0.000000 0.3425124 0.2374158 0.1616034 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 15225 NPrTT= 76758 LenC2= 13602 LenP2D= 42972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.336445859221 -846.453380299662 -0.116934440441 -846.655460573621 -0.202080273960 -846.186705210637 0.468755362985 -846.664529760518 -0.477824549881 -846.719096160813 -0.054566400295 -846.719418397426 -0.000322236613 -846.719482398071 -0.000064000646 -846.719483938535 -0.000001540463 -846.719592012182 -0.000108073647 -846.719592519820 -0.000000507639 -846.719592490086 0.000000029735 -846.719592893435 -0.000000403349 -846.719592903987 -0.000000010552 -846.719592905251 -0.000000001264 -846.719592905380 -0.000000000129 -846.719592905369 0.000000000011 -846.719592905 17 8.433233266334e+02 -5.287417292922e+03 1.936932362090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60690814e-01 -1.16168515e-01 3.99439482e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011429169 -0.001699167 -0.001299152 0.004678341 0.008443415 -0.004142430 0.009454885 -0.002083242 0.002504131 -0.001626010 0.004145204 -0.004352576 -0.010134749 0.002720686 -0.003806418 -0.002805368 -0.008477622 0.005769841 0.003441184 0.009449820 -0.002948826 -0.015363772 0.000267531 0.007817202 -0.004025177 0.006261476 0.017336757 -0.000994811 -0.017608721 0.002215923 -0.013572792 0.005190222 -0.006394725 0.009007894 -0.004885349 -0.007204299 0.006023491 -0.005035197 -0.009999144 0.003866933 0.006221879 0.001869665 -0.002973769 -0.002786859 0.001847478 0.013498345 -0.001612547 -0.006755276 0.007811836 -0.001730366 -0.008806186 -0.018863201 -0.009672132 0.004010536 -0.005006470 0.017175253 0.003070580 0.002277174 0.005059512 -0.010511410 0.004136351 0.015368856 -0.003172051 0.001468577 -0.007636046 -0.006093256 -0.002936351 0.006128484 0.000342360 -0.002713553 0.007447750 -0.001015264 -0.006598819 -0.004371811 0.001283214 0.002680796 -0.007784582 0.001651387 -0.001800305 0.004259904 0.002893320 -0.006073145 -0.005819163 -0.001234703 0.000828505 0.005948697 0.002591737 0.002668116 -0.002958658 -0.006477635 0.003154735 -0.009708221 0.011660113 0.006059527 0.004121514 -0.000925163 0.002211771 -0.004679770 -0.002596156 -0.003298806 0.004206708 0.004107133 -0.003235346 -0.000114563 0.006085262 0.003059133 -0.005013883 -0.003406784 0.003012624 0.002574542 -0.005333082 -0.005207215 -0.005082550 0.000420762 -0.000886988 0.006889399 0.000101555 -0.000949772 -0.004615600 -0.004598474 0.006117750 -0.008509958 0.010878371 0.002905414 0.005221460 0.000781321 0.005976357 0.002047607 -0.001441110 -0.000066075 -0.006821383 0.013192837 -0.006636413 -0.000442527 0.000082636 0.018863201 0.006493899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.734679666378 -846.734695815719 -0.000016149341 -846.734695565660 0.000000250058 -846.734695900545 -0.000000334885 -846.734695915403 -0.000000014858 -846.734695918613 -0.000000003211 -846.734695918906 -0.000000000293 -846.734695918895 0.000000000011 -846.734695918977 -0.000000000082 -846.734695919 9 8.421963310701e+02 -5.243128532108e+03 1.915546954003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013108 -13.988564 -9.938995 -9.934839 -9.920101 -9.919056 -9.909552 -9.908104 -9.904399 -9.903899 -9.899163 -9.897642 -9.897177 -9.896797 -9.895805 -9.894318 -9.894102 -9.891389 -9.890889 -9.890541 -9.888850 -0.860718 -0.833811 -0.770491 -0.760381 -0.718716 -0.699980 -0.677210 -0.676179 -0.649602 -0.636761 -0.634389 -0.606873 -0.580564 -0.564177 -0.540172 -0.529534 -0.520095 -0.507323 -0.499861 -0.459461 -0.451878 -0.431918 -0.423618 -0.418802 -0.415914 -0.409497 -0.401817 -0.394122 -0.390566 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15909 0.83112 0.79924 0.79308 0.92927 0.93135 1.22897 0.09619 0.06384 0.44755 1.15940 0.83095 0.83261 0.73264 0.94827 1.01288 1.04615 0.12983 0.18572 0.21740 1.17432 0.81418 0.73109 0.66119 0.77319 0.94752 0.90955 0.05434 0.19846 0.14294 1.17440 0.81388 0.75779 0.39506 0.86276 0.86021 0.83806 -0.02034 0.00964 0.11933 1.17439 0.81388 0.75946 0.37686 0.85988 0.81182 0.89700 0.13702 -0.01366 -0.02489 1.17427 0.81415 0.72315 0.65926 0.88555 0.88466 0.90050 0.16467 0.14173 0.17961 1.17423 0.81414 0.71872 0.70059 0.89269 0.90491 0.88742 0.15960 0.19006 0.15766 1.17437 0.81392 0.75185 0.40666 0.88881 0.88571 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1.17429 0.81435 0.73334 0.69038 0.94689 0.89587 0.83282 0.22562 0.17946 0.13105 0.51588 0.29876 0.51268 0.21548 0.51103 0.25115 0.51450 0.26816 0.50939 0.26616 0.51483 0.27734 0.51311 0.24154 0.51374 0.26827 0.51564 0.27970 0.51109 0.29578 0.51965 0.24377 0.51669 0.23611 0.51758 0.25763 0.51689 0.24954 0.51700 0.26001 0.51623 0.25938 0.51653 0.25776 0.51625 0.25854 0.51381 0.26287 0.50868 0.30412 0.51318 0.26561 0.51308 0.26515 0.50836 0.30255 0.51499 0.24968 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279702 -0.095850 -0.406791 0.189203 0.208246 -0.527560 -0.600012 0.337922 0.395385 -0.435099 -0.358168 -0.338296 -0.333210 -0.367425 -0.431339 -0.272403 -0.250266 -0.275696 -0.253160 -0.605857 -0.624080 0.185362 0.271844 0.237824 0.217339 0.224454 0.207828 0.245358 0.217990 0.204658 0.193131 0.236583 0.247202 0.224793 0.233568 0.222985 0.224385 0.225711 0.225217 0.223319 0.187202 0.221216 0.221772 0.189084 0.235334 0.00000 6.50058649e-01 -8.50576512e-02 3.36989641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6523 -0.2162 0.8565 1.8736 -116.6107 -121.1283 -124.3727 -4.0486 -5.3115 2.4870 4.0932 -0.4244 -3.6688 -4.0486 -5.3115 2.4870 -15.9916 22.5786 -11.4681 -21.5108 -9.8281 19.6989 -3.3553 9.9182 -23.3970 -7.1462 -5037.0159 -3321.5053 -835.4104 133.9598 -87.9491 80.9747 20.4680 -76.0050 -12.7545 -1432.2438 -1031.2873 -708.3420 20.0836 -36.5914 16.2491 0 -846.7346959 3.324E-9 1.569E-5 3.0431662,-0.3155237,-2.7276424,-3.010044,-3.9489638,1.8490285 C01 [X(C19H24N2)] 0.6500586 -0.0850577 0.3369896 @ -0.000003222 -0.000076588 -0.000007549 -0.000002668 0.000005152 0.000007334 -0.000031655 0.000040171 0.000001191 0.000008291 0.000041485 -0.000006960 -0.000000026 0.000038081 0.000014639 -0.000018729 -0.000013408 -0.000036946 0.000033024 0.000009251 0.000026933 0.000027440 0.000029831 0.000002012 0.000000078 -0.000030898 -0.000006797 0.000018414 0.000010745 -0.000000016 0.000015926 -0.000022235 0.000017753 -0.000021288 -0.000030735 -0.000001231 -0.000010349 0.000026137 -0.000005232 -0.000023855 -0.000019771 -0.000010410 -0.000004572 0.000034569 0.000001012 0.000022473 -0.000001340 -0.000015058 0.000010002 -0.000001892 -0.000014594 0.000004267 0.000029221 0.000010781 -0.000005546 -0.000033752 0.000021019 -0.000002728 -0.000004529 0.000002181 -0.000002522 -0.000025485 -0.000008014 0.000004763 -0.000002266 0.000007704 0.000006456 -0.000005405 0.000000634 0.000003708 -0.000011612 0.000005629 0.000004309 0.000004908 0.000004395 -0.000010305 0.000002937 -0.000003186 0.000003272 -0.000013546 0.000001763 -0.000010871 0.000001996 -0.000008466 0.000002079 -0.000018277 -0.000018054 -0.000003200 0.000007178 0.000018112 -0.000007990 0.000007015 -0.000008716 0.000002747 0.000006975 0.000001287 0.000000517 -0.000011485 0.000011590 0.000000275 -0.000004460 -0.000009106 0.000006506 0.000002267 -0.000002689 -0.000009493 0.000004886 0.000000246 -0.000005664 0.000006370 0.000014344 0.000001894 0.000004047 -0.000007344 0.000003672 0.000000520 0.000005244 0.000006921 0.000008539 -0.000000673 -0.000007152 0.000008282 -0.000011160 -0.000003012 -0.000010443 0.000003989 -0.000007789 -0.000004306 0.000011374 -0.000004738 -0.000000767 -0.000007816 0.000010341 0.000012640 -0.000001149 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000003696 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14661.inp" -scrdir="/scratch/" chk=000003696-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 000003696 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000068 0.069154 0.021279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.297661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.6505730668 258 600 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.399890 0.000000 1.488445 3.013579 0.000000 1.435757 5.404218 2.520555 0.000000 1.440490 5.056710 2.483925 2.526595 0.000000 3.155085 7.248681 4.582245 2.646697 3.141773 0.000000 2.896683 6.479241 4.164491 3.100384 2.529692 1.547820 0.000000 2.543079 6.656332 3.846284 1.437574 3.136196 1.530145 2.613686 0.000000 2.489589 6.033268 3.678554 3.202945 1.423387 2.516296 1.510937 3.203379 0.000000 2.524011 2.533687 1.545135 3.131326 3.674406 5.061352 4.615515 4.300140 4.560490 0.000000 3.887894 1.485010 2.557247 4.556574 4.911850 6.599583 6.084934 5.800908 5.897081 1.543127 0.000000 2.453430 5.478856 2.865414 1.430436 3.712338 3.910691 4.510256 2.455030 4.590508 3.258433 4.409131 0.000000 2.474884 5.149534 2.951438 3.614392 1.420938 4.435401 3.834031 4.373500 2.456205 4.378452 5.307344 4.528215 0.000000 3.804611 7.695499 4.948682 2.453931 4.507601 2.494328 3.858310 1.419515 4.575051 5.239430 6.664879 2.778363 5.659254 0.000000 3.772430 6.931570 4.822627 4.541765 2.446691 3.547033 2.556927 4.455123 1.414861 5.799182 7.021000 5.898491 2.809725 5.750154 0.000000 3.765996 6.723198 4.257764 2.486915 4.934081 4.379107 5.324752 2.856127 5.632348 4.450832 5.523695 1.406466 5.788817 2.420288 6.922261 0.000000 3.771750 6.177638 4.301200 4.848582 2.461719 5.094264 4.353099 5.364096 2.842385 5.657316 6.533340 5.858875 1.410561 6.650662 2.439232 7.058154 0.000000 4.310254 7.757536 5.148040 2.877329 5.270867 3.830107 5.071215 2.488767 5.637916 5.336332 6.581817 2.438679 6.283185 1.408583 6.869558 1.411442 7.414881 0.000000 4.283835 7.005194 5.086673 5.231035 2.844096 4.735667 3.858600 5.402188 2.466419 6.273415 7.307375 6.447429 2.445731 6.693550 1.412991 7.558018 1.413895 7.675683 0.000000 5.736370 1.477159 4.281612 6.680780 6.391687 8.674405 7.944943 7.993948 7.439951 3.832947 2.453233 6.557223 6.304481 8.959535 8.279718 7.727555 7.277188 8.876503 8.217904 0.000000 4.794602 1.477235 3.681583 5.895154 5.227876 7.269892 6.256670 6.958488 5.907436 3.076846 2.472046 6.255728 5.438698 8.097087 6.686846 7.513331 6.271900 8.369770 6.858175 2.444157 0.000000 2.173101 3.272356 1.112021 2.858765 3.140700 5.243634 5.049203 4.287094 4.476113 2.188673 2.761793 2.723728 3.290091 5.206493 5.558119 4.055159 4.667934 5.150518 5.651279 4.256799 4.284644 0.000000 2.104518 2.645011 1.101075 3.415076 2.481055 5.105056 4.397748 4.630830 3.644967 2.153698 2.775115 3.924630 2.572329 5.850910 4.554215 5.327443 3.759282 6.170180 4.614012 3.917658 3.141558 1.766555 0.000000 3.710070 7.981395 5.196016 3.251784 3.380980 1.109284 2.164496 2.170225 2.673954 5.903978 7.418329 4.461895 4.453488 2.909228 3.352535 4.862552 4.897965 4.233640 4.437903 9.385412 8.045890 5.751255 5.639775 0.000000 4.081211 7.944935 5.426551 3.425510 4.189386 1.107592 2.177277 2.141445 3.456079 5.665070 7.203158 4.533665 5.516154 2.592029 4.387410 4.759826 6.142162 3.966349 5.670335 9.379713 7.881054 6.118547 5.997583 1.771606 0.000000 2.735808 5.761189 3.741521 3.016441 2.784189 2.177951 1.107648 2.797058 2.161705 3.854813 5.299756 4.315140 4.142617 4.015597 3.329596 5.186897 4.851294 5.077354 4.531870 7.236119 5.462740 4.729007 4.019429 3.078291 2.580062 0.000000 3.976756 7.302503 5.189232 4.184916 3.440581 2.175698 1.105449 3.529351 2.155101 5.564705 6.994013 5.584197 4.607927 4.616482 2.646959 6.317665 4.853920 5.920512 4.055567 8.774382 6.904814 6.111340 5.314501 2.545862 2.410933 1.786886 0.000000 2.796934 3.460651 2.194751 2.857904 4.151979 4.913322 4.777315 3.934407 4.969302 1.105635 2.160964 2.671679 5.011472 4.621611 6.313016 3.644178 6.346429 4.538797 6.911830 4.600097 4.061397 2.578229 3.082036 5.808861 5.391266 4.015277 5.754136 0.000000 2.740208 2.858280 2.170124 3.432166 3.656154 4.796419 4.112039 4.337202 4.231302 1.106476 2.197330 3.904320 4.525431 5.374140 5.432936 5.046882 5.661321 5.704103 6.056162 4.264840 2.832001 3.093554 2.485214 5.714140 5.300633 3.202706 4.931193 1.770217 0.000000 4.193782 2.099766 2.816807 4.705613 5.296779 7.030518 6.700720 6.043573 6.435158 2.171922 1.108483 4.250517 5.558794 6.777711 7.572315 5.277871 6.846101 6.489160 7.762215 2.567805 3.399392 2.565201 3.174954 7.781829 7.678769 6.010488 7.684046 2.472719 3.099651 0.000000 4.698117 2.163903 3.518012 5.203168 5.778128 7.104943 6.602714 6.322214 6.623688 2.180645 1.122256 5.002767 6.310238 7.077096 7.787961 5.953864 7.520042 6.950128 8.193376 2.819446 2.745364 3.789053 3.792072 8.016332 7.567722 5.697824 7.448160 2.465568 2.522933 1.789634 0.000000 2.654321 4.798578 2.485747 2.185233 3.947784 4.818311 5.189541 3.449238 5.054744 2.901690 3.749547 1.093007 4.508476 3.870989 6.318012 2.149816 5.899930 3.416682 6.687433 5.729762 5.772954 1.995768 3.522821 5.359686 5.510753 4.907167 6.289247 2.434842 3.790406 3.388704 4.433177 0.000000 2.691555 4.751696 2.713787 3.787723 2.179306 5.162267 4.707130 4.800649 3.446913 4.230893 4.934098 4.376066 1.095346 5.981277 3.904891 5.662370 2.173308 6.372464 3.436810 5.744880 5.308147 2.702289 2.337951 5.230480 6.244480 4.882936 5.573333 4.868954 4.620371 4.997976 6.011621 4.114264 0.000000 4.693617 8.654144 5.926430 3.439001 5.207485 2.616979 4.111561 2.159532 5.007115 6.185881 7.644571 3.876210 6.388871 1.097945 6.048116 3.415764 7.237678 2.166854 7.092309 9.956632 8.949688 6.254457 6.772129 2.860076 2.334027 4.391784 4.644004 5.581321 6.196899 7.818475 8.006667 4.968908 6.826328 0.000000 4.652873 7.786913 5.759554 5.276305 3.435907 3.752464 2.757458 4.939170 2.167401 6.593779 7.856627 6.680346 3.906864 6.143315 1.097181 7.602925 3.434926 7.380465 2.177878 9.163694 7.402065 6.555453 5.521782 3.489506 4.375312 3.597641 2.388099 7.057618 6.102161 8.476841 8.540850 7.198440 5.002054 6.261120 0.000000 4.620530 7.041444 4.853675 3.469068 5.839654 5.475006 6.394693 3.951999 6.646940 4.947321 5.779948 2.167146 6.569968 3.423761 7.930461 1.096071 7.874529 2.184367 8.484982 7.879669 7.972713 4.454346 5.928673 5.937925 5.828695 6.204183 7.399020 4.079330 5.674033 5.350403 6.150184 2.460944 6.295330 4.334873 8.651852 0.000000 4.646344 6.564835 4.966958 5.733089 3.450633 6.148993 5.448865 6.338271 3.938237 6.369898 7.068994 6.607386 2.173181 7.580174 3.436773 7.810066 1.095889 8.254571 2.182721 7.501503 6.732746 5.167289 4.327617 5.897659 7.208603 5.925844 5.932092 7.107749 6.463305 7.293101 8.103834 6.526137 2.497347 8.195614 4.346778 8.547618 0.000000 5.405156 8.741607 6.210091 3.972175 6.344023 4.673706 6.008255 3.474241 6.652157 6.323399 7.506864 3.438378 7.339663 2.180653 7.844979 2.188193 8.442051 1.094945 8.671002 9.812629 9.375521 6.159477 7.246550 4.996214 4.635579 6.033185 6.778149 5.453315 6.693949 7.361097 7.799795 4.326986 7.414819 2.501212 8.295354 2.536212 9.267475 0.000000 5.379221 7.903562 6.147526 6.304983 3.939533 5.616239 4.737102 6.397479 3.456129 7.323480 8.306909 7.522633 3.440895 7.649884 2.181523 8.605841 2.183336 8.672006 1.095452 9.064597 7.678031 6.691735 5.608133 5.211484 6.484002 5.453774 4.742702 7.990512 7.068437 8.774759 9.189895 7.763668 4.344710 7.968930 2.511849 9.534657 2.521510 9.640264 0.000000 5.809249 2.122917 4.321538 6.643350 6.545290 8.858134 8.286061 8.026761 7.727085 4.046890 2.682421 6.323193 6.370708 8.901467 8.604124 7.430116 7.413847 8.675413 8.477597 1.104844 3.398628 4.010898 4.096312 9.516922 9.606525 7.646688 9.195667 4.675669 4.718131 2.315812 3.180063 5.382117 5.656951 9.945475 9.553798 7.459989 7.573348 9.572353 9.349713 0.000000 6.467686 2.180008 5.041077 7.305803 7.224124 9.265542 8.545501 8.569327 8.196276 4.286350 2.797918 7.118938 7.273426 9.462361 9.094748 8.194385 8.270910 9.329274 9.138078 1.120570 2.792017 5.072743 4.794710 10.057248 9.877286 7.736868 9.344051 4.916127 4.622846 2.968988 2.705330 6.318753 6.767729 10.440072 9.924804 8.289485 8.550712 10.215356 9.995964 1.799833 0.000000 6.278780 2.121508 4.873105 7.363419 6.719189 9.225928 8.373959 8.663364 7.730527 4.634394 3.407041 7.362333 6.451926 9.718931 8.407778 8.598375 7.250639 9.723086 8.201916 1.104923 2.668589 4.885282 4.284493 9.875578 9.979121 7.724351 9.142147 5.511626 4.952404 3.583546 3.824706 6.549759 5.900102 10.699893 9.285063 8.799781 7.351973 10.694745 8.952995 1.788406 1.798785 0.000000 5.472837 2.118080 4.385878 6.693851 5.675195 7.969751 6.850005 7.758622 6.328562 4.052839 3.418753 7.117765 5.658126 8.965202 6.908313 8.425879 6.295584 9.288843 6.900488 2.645988 1.104545 4.928300 3.627230 8.664325 8.634859 6.149111 7.427122 5.086464 3.822463 4.208399 3.760361 6.602811 5.514943 9.808086 7.617591 8.895172 6.615704 10.319004 7.608365 3.643865 3.080760 2.390006 0.000000 5.537165 2.175624 4.467879 6.491154 6.090980 7.797806 6.808449 7.480702 6.667282 3.525019 2.792985 6.783418 6.447639 8.532614 7.504422 7.939404 7.302740 8.765331 7.800401 2.804897 1.120571 5.077627 4.104750 8.662304 8.285141 5.900142 7.401192 4.330750 3.163313 3.757106 2.593825 6.333170 6.352523 9.351582 8.137321 8.353827 7.812333 9.718672 8.620552 3.821834 2.690664 3.137892 1.801152 0.000000 4.085033 2.130873 3.239248 5.220832 4.407439 6.318616 5.223316 6.156846 4.929282 2.742938 2.742758 5.795742 4.781089 7.359839 5.713688 7.068620 5.580756 7.784403 6.012239 3.400978 1.103264 4.072583 2.699388 7.093981 6.914759 4.434207 5.824973 3.751721 2.201126 3.759351 3.105401 5.484816 4.849104 8.148190 6.375429 7.659238 6.170804 8.812672 6.848757 4.230669 3.824865 3.648952 1.782284 1.799105 0.000000 C19H24N2 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 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,16,17,10,14,15,12,13,6,7,11,3,8,9,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCC3C3CCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s4s6;s5s7;s3;s2s10;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s2;s2;s3;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425124 0.2374158 0.1616034 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= 15225 NPrTT= 76758 LenC2= 13602 LenP2D= 42972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.383826864032 -846.490981896030 -0.107155031998 -846.672078452337 -0.181096556307 -846.187900204238 0.484178248099 -846.675947987187 -0.488047782950 -846.734002195006 -0.058054207819 -846.734218875353 -0.000216680347 -846.734277341923 -0.000058466570 -846.734279369691 -0.000002027768 -846.734692923644 -0.000413553953 -846.734693148584 -0.000000224940 -846.734693356011 -0.000000207428 -846.734693672233 -0.000000316222 -846.734693691064 -0.000000018831 -846.734693692449 -0.000000001385 -846.734693692615 -0.000000000166 -846.734693692593 0.000000000022 -846.734693693 17 8.421961842263e+02 -5.243128618568e+03 1.915547167582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864170. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.13D+02 9.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 8.50D+01 1.50D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.37D-01 4.91D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.10D-05 7.13D-04. 70 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.48D-08 8.73D-06. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.22D-12 7.25D-08. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.46D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.047 9.439 271.102 -30.306 4.004 164.631 364.804 9.397 484.771 -87.507 13.990 313.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4933.800S 2017-04-12T08:56:08.000+02:00 -14.01309 -13.98857 -9.93899 -9.93484 -9.92009 -9.91906 -9.90956 -9.90811 -9.90440 -9.90390 -9.89916 -9.89764 -9.89718 -9.89680 -9.89581 -9.89432 -9.89410 -9.89138 -9.89089 -9.89054 -9.88885 -0.86071 -0.83381 -0.77049 -0.76038 -0.71872 -0.69997 -0.67721 -0.67618 -0.64960 -0.63676 -0.63439 -0.60687 -0.58056 -0.56417 -0.54017 -0.52954 -0.52009 -0.50732 -0.49986 -0.45946 -0.45188 -0.43192 -0.42362 -0.41880 -0.41591 -0.40950 -0.40182 -0.39412 -0.39056 -0.37925 -0.37680 -0.36530 -0.36165 -0.35813 -0.34546 -0.34343 -0.33726 -0.33090 -0.32658 -0.32174 -0.31634 -0.31329 -0.30551 -0.29785 -0.29638 -0.29210 -0.29013 -0.28588 -0.28176 -0.24836 -0.21636 -0.21097 -0.20569 -0.16136 -0.15659 -0.03372 -0.02774 -0.02469 -0.01398 0.06898 0.08401 0.08850 0.09522 0.09886 0.10057 0.10488 0.11207 0.11447 0.11715 0.11948 0.13002 0.13196 0.13604 0.14164 0.14416 0.14729 0.14906 0.15289 0.15787 0.16136 0.16639 0.16979 0.17570 0.18018 0.18444 0.18587 0.18851 0.19515 0.19840 0.20384 0.20820 0.22061 0.22290 0.22600 0.23544 0.24033 0.24163 0.24832 0.25050 0.26153 0.26712 0.27599 0.27694 0.28158 0.28838 0.29726 0.30551 0.31104 0.31666 0.32197 0.32634 0.33178 0.33700 0.34537 0.34813 0.35215 0.35605 0.36118 0.36607 0.37014 0.37296 0.37489 0.38048 0.38672 0.38925 0.39140 0.39592 0.39774 0.40451 0.41283 0.42141 0.42628 0.42924 0.43438 0.43899 0.44441 0.45531 0.45862 0.46005 0.47382 0.48297 0.49176 0.50352 0.51757 0.52605 0.53099 0.53693 0.54199 0.54911 0.56072 0.57381 0.60360 0.61733 0.62253 0.63271 0.63841 0.64602 0.65954 0.66795 0.67481 0.69332 0.69791 0.71385 0.72689 0.75897 0.77860 0.80279 0.81295 0.82632 0.84201 0.86517 0.88464 0.89589 0.90998 0.92895 0.93462 0.93598 0.94375 0.95836 0.97313 0.98948 1.00277 1.01278 1.02329 1.02918 1.03537 1.04669 1.05202 1.06990 1.07078 1.09694 1.11000 1.11979 1.13221 1.13388 1.14601 1.16017 1.16524 1.18696 1.20214 1.21875 1.23791 1.24546 1.25300 1.27322 1.30821 1.31152 1.32362 1.34391 1.36902 1.43660 1.47342 1.49975 1.50870 1.51971 1.62044 22.31030 22.37235 22.51104 22.55090 22.55790 22.57999 22.59206 22.59662 22.59914 22.62820 22.63143 22.67391 22.68241 22.69151 22.70495 22.70986 22.72501 22.79748 22.80122 31.52236 31.60599 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279543 -0.095972 -0.406635 0.189035 0.208159 -0.527672 -0.600101 0.338252 0.395636 -0.435155 -0.358067 -0.338358 -0.333263 -0.367597 -0.431468 -0.272411 -0.250245 -0.275726 -0.253135 -0.605963 -0.624000 0.185328 0.271814 0.237851 0.217367 0.224524 0.207836 0.245327 0.217990 0.204624 0.193122 0.236520 0.247265 0.224790 0.233579 0.222987 0.224373 0.225724 0.225203 0.223336 0.187227 0.221253 0.221749 0.189080 0.235360 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 N N C C C C C C C C C C C C C C C C C C C -0.279543 -0.095972 0.050507 0.189035 0.208159 -0.072454 -0.167741 0.338252 0.395636 0.028162 0.039679 -0.101838 -0.085998 -0.142807 -0.197888 -0.049424 -0.025872 -0.050002 -0.027932 0.025853 0.022190 0.00000 6.60455901e-01 -1.20809238e-02 3.27410804e-01 2.20047379e+02 9.43947429e+00 2.71101550e+02 -3.03056879e+01 4.00377248e+00 1.64631193e+02 -9.6653 -3.8757 -0.0003 0.0004 0.0008 3.1375 23.1980 30.2876 44.0517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7293 30.0943 43.9316 50.0665 69.5250 82.9425 120.7816 138.1685 153.2767 205.6415 228.5277 239.8566 258.1410 266.7071 293.5355 303.8210 313.4434 322.7120 355.1157 361.1565 393.2695 420.0841 436.2573 456.3348 479.0212 493.8178 528.5418 542.1852 560.2661 589.8310 603.1189 626.8766 676.3291 712.7434 738.8609 741.7495 751.4579 762.9554 766.8849 790.5816 813.8515 847.5497 864.2643 869.3743 874.2232 921.8160 932.6859 939.5062 966.7093 969.0838 969.7416 977.6390 1032.0675 1034.0988 1041.1653 1043.5857 1060.8908 1064.1224 1074.0348 1085.1823 1095.8834 1111.1375 1126.4580 1136.9001 1156.6884 1162.2464 1172.3313 1174.4773 1195.2668 1209.1658 1216.7467 1224.0118 1227.8819 1253.0620 1264.4262 1270.5561 1290.1554 1296.0235 1310.9810 1323.1802 1337.0419 1356.3127 1359.9649 1372.0908 1375.9820 1384.9291 1417.3452 1432.5718 1440.0254 1442.8680 1454.7196 1457.4331 1460.1641 1463.8936 1473.7073 1474.8021 1480.6986 1483.4603 1486.3203 1492.0680 1499.6078 1579.2495 1590.6496 1603.1950 1612.8504 2830.4110 2846.2705 2862.0183 2932.3933 2962.5093 2984.8443 2994.5549 3005.8979 3016.7585 3017.4007 3028.5263 3050.0523 3052.7224 3075.8556 3084.5537 3088.3440 3108.5565 3115.2959 3126.6028 3127.6289 3144.3466 3153.4243 3161.2099 3167.2885 3.8287 3.6206 2.7109 4.2147 3.3875 3.5229 3.8837 3.7204 2.9884 1.4424 1.2170 2.9750 1.8820 2.7594 2.1274 2.8593 3.5943 3.3366 2.3004 2.7516 3.6293 2.4024 2.7915 3.8097 3.0771 3.7121 3.2470 3.8171 4.4908 3.0439 4.7574 4.3037 4.6842 2.9712 2.0919 2.2605 1.7535 1.6294 2.2942 3.7247 1.9127 1.3698 1.4771 2.3584 1.8531 2.2911 1.4965 1.3924 1.7817 2.0874 1.6269 1.3206 3.6536 1.5488 3.1966 2.1798 2.2270 2.1624 1.7597 1.7483 1.7834 1.9478 1.9424 1.4827 1.4940 1.2083 1.0592 1.1807 1.6347 2.4772 2.0457 1.6873 1.4710 1.9520 1.6314 1.6938 1.2856 1.3816 1.4605 1.5587 1.8139 1.9944 1.4051 1.5982 3.1554 4.1206 1.1411 2.2258 1.1611 2.3517 1.1564 1.0587 1.0585 1.1778 1.0749 1.0767 1.2596 1.4474 1.1336 2.5714 1.1479 6.6114 7.2208 6.2641 6.2194 1.0698 1.0572 1.0576 1.0718 1.0616 1.0626 1.0781 1.0699 1.0721 1.0970 1.0722 1.1012 1.0985 1.1011 1.1004 1.0914 1.0877 1.0870 1.0877 1.0877 1.0934 1.0939 1.1006 1.0974 0.0012 0.0019 0.0031 0.0062 0.0096 0.0143 0.0334 0.0418 0.0414 0.0359 0.0374 0.1008 0.0739 0.1156 0.1080 0.1555 0.2081 0.2047 0.1709 0.2115 0.3307 0.2498 0.3130 0.4674 0.4160 0.5333 0.5344 0.6611 0.8305 0.6239 1.0196 0.9964 1.2624 0.8893 0.6729 0.7328 0.5834 0.5588 0.7949 1.3716 0.7464 0.5798 0.6501 1.0502 0.8344 1.1470 0.7670 0.7241 0.9810 1.1550 0.9014 0.7437 2.2929 0.9758 2.0416 1.3987 1.4768 1.4427 1.1960 1.2130 1.2619 1.4168 1.4521 1.1291 1.1777 0.9616 0.8577 0.9596 1.3760 2.1340 1.7844 1.4894 1.3067 1.8058 1.5368 1.6110 1.2608 1.3672 1.4790 1.6079 1.9105 2.1617 1.5311 1.7727 3.5199 4.6566 1.3506 2.6914 1.4185 2.8846 1.4418 1.3249 1.3297 1.4871 1.3754 1.3798 1.6271 1.8767 1.4755 3.3728 1.5210 9.7151 10.7643 9.4860 9.5320 5.0494 5.0462 5.1041 5.4301 5.4895 5.5779 5.6962 5.6957 5.7487 5.8849 5.7942 6.0356 6.0316 6.1376 6.1685 6.1334 6.1927 6.2154 6.2647 6.2689 6.3695 6.4089 6.4800 6.4863 0.0353 0.3897 0.6825 0.0907 0.3333 0.3067 1.2378 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