Gaussian 09 GINC-KIMIK2068 CBGUSER 000218479 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29974.inp" -scrdir="/scratch/" chk=000218479.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 22 22 22 23 23 23 12 16 11 20 22 21 23 7 8 11 9 10 13 9 24 25 10 26 27 28 29 30 31 12 14 32 33 34 15 17 16 18 19 35 36 37 20 38 21 39 21 40 41 42 43 44 45 1.4259 1.3924 1.2298 1.388 1.448 1.3677 1.4515 1.4923 1.4839 1.4001 1.5016 1.5015 1.4933 1.5426 1.113 1.1154 1.5426 1.1126 1.1164 1.1114 1.1115 1.1112 1.1113 1.4774 1.3771 1.1021 1.1021 1.0999 1.4516 1.4728 1.4179 1.4056 1.3966 1.1096 1.0992 1.0999 1.3862 1.0864 1.3962 1.0865 1.4443 1.0939 1.0939 1.0976 1.0954 1.0962 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 21 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 2 2 5 1 1 11 6 6 6 32 32 33 12 12 15 14 14 16 1 1 15 14 14 14 35 35 36 15 15 20 16 16 21 3 3 18 4 4 19 3 3 3 40 40 41 4 4 4 43 43 44 1 3 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 8 11 11 10 13 13 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 12 11 14 14 32 33 34 33 34 34 15 17 17 16 18 18 15 19 19 35 36 37 36 37 37 20 38 38 21 39 39 18 21 21 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 104.8709 117.2005 119.0574 111.6409 117.4793 124.8491 110.5492 110.2202 110.2537 110.8568 107.7625 109.7213 110.504 110.2586 107.6504 110.816 111.3703 107.3882 110.6844 109.8806 106.5513 109.7647 113.1835 107.87 109.8142 109.0882 106.9981 109.0155 108.003 113.4402 109.3008 109.957 107.0288 119.244 119.3678 121.0485 118.1123 111.6372 130.1858 108.9525 108.945 115.0916 106.8416 108.3601 108.3414 106.4865 127.283 126.2304 106.0166 134.7784 119.2043 110.9837 125.0085 124.0077 111.237 111.7623 111.5954 106.964 107.2915 107.7444 118.2145 119.3785 122.407 116.1741 122.6022 121.2236 124.6457 113.8039 121.5504 112.3121 126.839 120.8489 110.4488 110.4225 101.5868 112.0055 110.9624 110.9572 110.0232 101.5964 110.0224 111.8117 111.1835 111.8094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 22 22 20 20 20 23 23 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 5 5 1 1 11 11 12 12 17 17 12 12 12 15 15 15 14 14 18 18 14 14 16 16 1 1 15 15 15 15 38 38 16 16 39 39 3 3 18 18 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 12 12 16 16 20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 14 15 19 18 21 40 41 42 19 20 43 44 45 9 24 25 9 24 25 10 26 27 10 26 27 2 12 2 12 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 1 14 1 14 15 17 15 17 16 18 16 18 35 36 37 35 36 37 1 19 1 19 20 38 20 38 21 39 21 39 3 21 3 21 4 20 4 20 4 19 4 19 -177.8462 -0.4764 0.0242 -179.9317 0.8372 -179.227 61.8872 -62.5534 179.6755 -179.9353 0.1187 -61.4114 -179.9978 61.4186 55.5896 -65.4512 177.6087 -98.4741 140.4851 23.545 -56.7287 179.5916 63.2902 95.0536 -28.6261 -144.9275 -17.9128 168.8225 -168.2176 18.5177 58.8745 -64.1991 177.6226 -178.9812 57.9453 -60.233 -59.5932 -178.2525 63.2887 178.2821 59.6228 -58.836 176.9078 60.6921 -61.185 -60.7736 -176.9893 61.1336 -56.1113 68.9261 -174.1055 63.2968 -171.6658 -54.6974 -177.8159 -52.7785 64.1899 58.1287 175.9727 -66.8153 -177.7989 -59.9548 57.2571 -60.3905 57.4535 174.6655 154.7743 -22.0248 -31.9692 151.2316 0.7218 -179.2049 177.6847 -2.2419 -0.6703 179.6423 179.2574 -0.4301 10.9571 130.4418 -108.8308 -168.9557 -49.4711 71.2563 0.3989 -179.6446 -179.8553 0.1012 179.6116 -0.3874 -0.0442 179.9567 179.8655 -0.2213 -0.0849 179.8283 179.9114 -0.0196 -0.0895 179.9794 -179.9328 0.0168 0.1527 -179.8976 0.0381 -179.9037 179.9762 0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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= 16653 NPrTT= 84804 LenC2= 13745 LenP2D= 42702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.87D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00233 0.00319 0.00460 0.00496 0.00671 0.00718 0.00775 0.01067 0.01091 0.01482 0.01504 0.01661 0.01745 0.01809 0.01812 0.01865 0.01937 0.01976 0.01997 0.02111 0.02148 0.02166 0.02564 0.02649 0.03371 0.04085 0.04450 0.04685 0.04871 0.05322 0.05480 0.05941 0.06109 0.06840 0.07252 0.07383 0.07495 0.07715 0.08338 0.08640 0.08839 0.08896 0.08970 0.09757 0.09967 0.10092 0.10605 0.10799 0.12523 0.14774 0.15227 0.15573 0.15841 0.15955 0.15982 0.16001 0.16012 0.16017 0.16059 0.16082 0.16169 0.16175 0.16221 0.16605 0.16641 0.17720 0.20772 0.22112 0.23082 0.23472 0.23919 0.24140 0.24368 0.24940 0.25177 0.25469 0.25628 0.26879 0.27223 0.28209 0.29524 0.30610 0.31047 0.31709 0.31945 0.32167 0.32250 0.32404 0.32445 0.32462 0.32489 0.32630 0.32939 0.33116 0.33382 0.33442 0.33515 0.33653 0.33695 0.33846 0.33961 0.34115 0.34223 0.34360 0.34441 0.34527 0.34736 0.35165 0.35470 0.35528 0.36342 0.36812 0.37712 0.38636 0.39620 0.40695 0.41997 0.43587 0.44341 0.44911 0.45284 0.46938 0.47736 0.49035 0.55441 0.65246 0.66681 0.83413 RFO step: Lambda=-8.50281638D-08. 1 2 3 0.00190270 0.00000223 0.00000000 0.00000181 0.00000008 0.00000008 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 2.72221 2.65848 2.42428 2.65956 2.76703 2.65285 2.79542 2.79693 2.79645 2.62713 2.80269 2.80224 2.78729 2.91106 2.09454 2.08133 2.91283 2.07291 2.09637 2.11770 2.09026 2.09047 2.11660 2.80751 2.63377 2.08802 2.08796 2.11581 2.74966 2.84098 2.67972 2.68095 2.64659 2.07776 2.09189 2.09209 2.66418 2.06587 2.66508 2.06363 2.73206 2.09298 2.09220 2.07840 2.08190 2.07963 2.09248 1.84355 2.04583 2.05445 1.96731 2.07245 2.23795 1.93847 1.96374 1.96336 1.91485 1.90726 1.88652 1.90796 1.94768 1.89909 1.92042 1.92932 1.88803 1.92259 1.89546 1.90732 1.93129 1.95054 1.89604 1.89905 1.90361 1.88219 1.92607 1.89544 1.95427 1.90456 1.89825 1.88429 2.11490 2.06523 2.10303 2.09224 1.93185 2.25598 1.91404 1.91350 1.97955 1.88478 1.88456 1.88486 1.85766 2.23569 2.18983 1.87073 2.33392 2.07854 1.92092 2.20497 2.15719 1.93261 1.92852 1.93396 1.88220 1.91227 1.87259 2.07149 2.09644 2.11519 2.04706 2.15210 2.08402 2.16216 2.01126 2.10959 2.03199 2.14619 2.10213 1.94373 1.93823 1.83562 1.91370 1.91531 1.91589 1.93676 1.82880 1.92289 1.93212 1.92383 1.91750 -3.07103 -0.00650 -0.00100 3.12586 -0.04898 3.07270 1.10917 -1.02903 -3.10043 -2.22139 1.00149 -1.09538 3.10186 1.04025 0.98153 -1.11010 3.10892 -2.26318 1.92837 -0.13579 -0.98348 -3.11087 1.08463 2.27325 0.14586 -1.94182 -0.10741 3.02653 2.91302 -0.23622 1.01041 -1.10890 3.09971 -3.05417 1.10970 -0.96487 -1.00623 -3.09318 1.11097 3.05814 0.97119 -1.10784 3.07255 1.00594 -1.10235 -1.00536 -3.07197 1.10293 -0.97910 1.17033 -3.06385 1.11210 -3.02166 -0.97265 -3.06952 -0.92009 1.12891 0.97730 3.05873 -1.17286 3.10868 -1.09307 0.95852 -1.08623 0.99519 3.04679 2.67362 -0.37481 -0.46053 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0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00007 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00009 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00008 -0.00005 -0.00003 0.00002 -0.00006 0.00005 0.00003 -0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00006 0.00006 0.00004 -0.00003 0.00000 -0.00001 0.00008 0.00025 -0.00024 -0.00011 -0.00009 0.00003 0.00027 0.00024 0.00024 0.00015 0.00013 -0.00112 -0.00109 -0.00113 0.00010 0.00023 0.00035 0.00125 0.00138 0.00150 -0.00029 -0.00045 -0.00031 -0.00157 -0.00172 -0.00158 -0.00050 -0.00062 0.00084 0.00071 -0.00031 -0.00032 -0.00021 -0.00013 -0.00014 -0.00003 0.00017 0.00027 0.00023 -0.00001 0.00009 0.00006 0.00009 0.00014 0.00010 0.00032 0.00036 0.00033 0.00019 0.00017 0.00011 0.00014 0.00013 0.00007 0.00004 0.00003 -0.00004 0.00015 0.00008 0.00011 0.00023 0.00017 0.00019 0.00014 0.00008 0.00010 -0.00039 -0.00058 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0.00004 -0.00003 0.00015 -0.00012 -0.00021 -0.00007 0.00026 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00024 0.00020 -0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00003 -0.00016 0.00004 0.00003 0.00025 -0.00012 -0.00002 -0.00001 -0.00002 0.00003 -0.00007 -0.00001 0.00008 0.00016 -0.00008 -0.00007 0.00015 -0.00028 0.00014 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00011 0.00006 0.00002 -0.00004 0.00000 0.00008 0.00043 0.00013 -0.00028 -0.00013 -0.00016 0.00010 0.00035 0.00034 0.00035 0.00094 0.00072 -0.00242 -0.00235 -0.00249 0.00009 0.00010 0.00016 0.00114 0.00115 0.00121 -0.00051 -0.00069 -0.00055 -0.00171 -0.00188 -0.00175 -0.00096 -0.00093 0.00029 0.00032 -0.00032 -0.00029 -0.00024 -0.00022 -0.00020 -0.00014 -0.00001 0.00001 -0.00004 -0.00011 -0.00009 -0.00014 0.00013 0.00017 0.00016 0.00029 0.00032 0.00031 0.00035 0.00034 0.00031 0.00041 0.00039 0.00037 0.00026 0.00025 0.00023 0.00037 0.00028 0.00040 0.00041 0.00032 0.00044 0.00049 0.00040 0.00052 -0.00051 -0.00012 -0.00054 -0.00015 0.00007 -0.00029 -0.00030 -0.00066 -0.00024 -0.00012 0.00010 0.00022 0.00401 0.00424 0.00426 0.00359 0.00382 0.00384 0.00033 0.00018 0.00023 0.00008 -0.00019 -0.00017 -0.00007 -0.00004 -0.00009 -0.00016 0.00008 0.00001 0.00016 -0.00011 0.00014 -0.00013 -0.00045 -0.00026 -0.00038 -0.00019 0.00025 0.00003 0.00050 0.00028 2.72232 2.65843 2.42424 2.65952 2.76706 2.65315 2.79555 2.79681 2.79644 2.62726 2.80276 2.80234 2.78734 2.91116 2.09452 2.08133 2.91275 2.07290 2.09636 2.11766 2.09027 2.09047 2.11655 2.80752 2.63382 2.08802 2.08797 2.11579 2.74958 2.84104 2.67974 2.68098 2.64664 2.07776 2.09186 2.09212 2.66418 2.06588 2.66502 2.06363 2.73200 2.09298 2.09220 2.07840 2.08192 2.07966 2.09246 1.84355 2.04582 2.05378 1.96730 2.07262 2.23790 1.93857 1.96376 1.96336 1.91483 1.90734 1.88658 1.90792 1.94772 1.89897 1.92033 1.92929 1.88795 1.92279 1.89551 1.90726 1.93138 1.95052 1.89600 1.89900 1.90365 1.88218 1.92590 1.89540 1.95431 1.90464 1.89831 1.88433 2.11487 2.06538 2.10291 2.09203 1.93178 2.25624 1.91402 1.91347 1.97957 1.88477 1.88457 1.88488 1.85770 2.23545 2.19003 1.87072 2.33389 2.07858 1.92095 2.20498 2.15716 1.93245 1.92856 1.93399 1.88244 1.91215 1.87257 2.07148 2.09642 2.11522 2.04699 2.15209 2.08410 2.16232 2.01118 2.10952 2.03214 2.14591 2.10227 1.94375 1.93820 1.83559 1.91371 1.91531 1.91590 1.93665 1.82886 1.92291 1.93207 1.92383 1.91758 -3.07059 -0.00637 -0.00128 3.12573 -0.04915 3.07280 1.10952 -1.02869 -3.10008 -2.22046 1.00222 -1.09780 3.09951 1.03776 0.98161 -1.11000 3.10908 -2.26204 1.92953 -0.13458 -0.98400 -3.11156 1.08408 2.27154 0.14398 -1.94357 -0.10837 3.02560 2.91331 -0.23590 1.01009 -1.10919 3.09948 -3.05440 1.10950 -0.96501 -1.00624 -3.09317 1.11093 3.05803 0.97110 -1.10798 3.07268 1.00611 -1.10219 -1.00508 -3.07164 1.10324 -0.97876 1.17067 -3.06354 1.11250 -3.02126 -0.97228 -3.06926 -0.91984 1.12914 0.97768 3.05901 -1.17245 3.10910 -1.09276 0.95897 -1.08574 0.99559 3.04731 2.67311 -0.37493 -0.46108 2.77407 0.01119 -3.13434 3.06609 -0.07944 -0.01164 3.13032 3.13376 -0.00747 0.02571 2.11024 -2.09975 -3.12051 -1.03599 1.03721 0.00802 -3.11947 -3.13387 0.02182 3.13805 -0.01602 -0.00315 3.12597 -3.14157 0.00340 -0.01642 3.12855 3.10160 -0.01929 -0.02738 3.13492 -3.06952 -0.00684 0.06883 3.13151 -0.04041 -3.09778 3.08219 0.02482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000013 0.007571 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 22 22 22 23 23 23 12 16 11 20 22 21 23 7 8 11 9 10 13 9 24 25 10 26 27 28 29 30 31 12 14 32 33 34 15 17 16 18 19 35 36 37 20 38 21 39 21 40 41 42 43 44 45 1.4405 1.4068 1.2829 1.4074 1.4642 1.4038 1.4793 1.4801 1.4798 1.3902 1.4831 1.4829 1.475 1.5405 1.1084 1.1014 1.5414 1.0969 1.1093 1.1206 1.1061 1.1062 1.1201 1.4857 1.3937 1.1049 1.1049 1.1196 1.4551 1.5034 1.418 1.4187 1.4005 1.0995 1.107 1.1071 1.4098 1.0932 1.4103 1.092 1.4457 1.1076 1.1071 1.0998 1.1017 1.1005 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 20 21 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 2 2 5 1 1 11 6 6 6 32 32 33 12 12 15 14 14 16 1 1 15 14 14 14 35 35 36 15 15 20 16 16 21 3 3 18 4 4 19 3 3 3 40 40 41 4 4 4 43 43 44 1 3 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 8 11 11 10 13 13 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 12 11 14 14 32 33 34 33 34 34 15 17 17 16 18 18 15 19 19 35 36 37 36 37 37 20 38 38 21 39 39 18 21 21 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 105.6274 117.2172 117.7114 112.7184 118.7426 128.2249 111.0659 112.5142 112.4922 109.713 109.2779 108.0898 109.3179 111.5936 108.8098 110.0322 110.5416 108.1761 110.1562 108.6017 109.2815 110.655 111.7579 108.6352 108.8077 109.0686 107.8416 110.3557 108.6005 111.9715 109.1231 108.762 107.9617 121.1749 118.329 120.4947 119.8767 110.6867 129.2582 109.6666 109.6352 113.4199 107.99 107.9771 107.9944 106.436 128.0956 125.4681 107.1848 133.7238 119.0914 110.0607 126.3357 123.5979 110.7306 110.4962 110.8077 107.8421 109.5652 107.2915 118.6877 120.1169 121.1914 117.2877 123.3064 119.4057 123.8824 115.237 120.8707 116.4242 122.9674 120.4433 111.3675 111.0523 105.1731 109.6467 109.7391 109.7723 110.9683 104.7825 110.1735 110.7021 110.2276 109.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 12 12 22 22 20 20 20 23 23 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 5 5 1 1 11 11 12 12 17 17 12 12 12 15 15 15 14 14 18 18 14 14 16 16 1 1 15 15 15 15 38 38 16 16 39 39 3 3 18 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 12 12 16 16 20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 14 15 19 18 21 40 41 42 19 20 43 44 45 9 24 25 9 24 25 10 26 27 10 26 27 2 12 2 12 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 1 14 1 14 15 17 15 17 16 18 16 18 35 36 37 35 36 37 1 19 1 19 20 38 20 38 21 39 21 39 3 21 3 21 4 20 4 20 4 19 4 -175.9569 -0.3726 -0.0573 179.0987 -2.8066 176.053 63.551 -58.9593 -177.6417 -127.2764 57.3812 -62.7605 177.7235 59.6017 56.2373 -63.604 178.1281 -129.6709 110.4877 -7.7801 -56.3494 -178.2398 62.1447 130.2476 8.3572 -111.2583 -6.1542 173.4074 166.9039 -13.5346 57.8924 -63.5354 177.6006 -174.9911 63.5811 -55.2829 -57.6526 -177.2262 63.6539 175.2188 55.6451 -63.4748 176.0439 57.6362 -63.1598 -57.6031 -176.0108 63.1932 -56.0985 67.0548 -175.5459 63.7184 -173.1282 -55.729 -175.8707 -52.7173 64.6819 55.9953 175.2523 -67.1998 178.1145 -62.6285 54.9193 -62.2366 57.0204 174.5682 153.1872 -21.4753 -26.3867 158.9509 0.6372 -179.5678 175.691 -4.514 -0.6531 179.3611 179.545 -0.4408 1.2435 120.6646 -120.551 -178.9979 -59.5768 59.2076 0.4406 -178.7432 -179.5712 1.2451 179.8079 -0.908 -0.1765 179.1075 -179.9934 0.2041 -0.9452 179.2523 177.6993 -1.0989 -1.5768 179.6251 -175.8449 -0.3772 3.9657 179.4334 -2.3296 -177.4911 176.5673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569942 0.000000 5.520593 8.022928 0.000000 4.768005 8.104168 2.829972 0.000000 2.950528 2.270417 8.291939 7.667700 0.000000 4.673633 4.647831 10.140457 8.827229 2.899863 0.000000 4.358846 2.726504 9.725758 9.083789 1.492336 2.490177 0.000000 2.751954 3.648079 8.153651 7.057181 1.483929 2.478614 2.462213 0.000000 4.792565 3.656114 10.250300 9.322901 2.499174 1.501603 1.542590 2.904333 0.000000 3.377662 4.375968 8.751506 7.342803 2.491737 1.501480 2.911699 1.542634 2.468208 0.000000 2.490179 1.229782 7.413881 7.182135 1.400058 3.996979 2.472934 2.556667 3.372168 3.422320 0.000000 1.425879 2.340302 5.940420 5.804132 2.505278 4.892409 3.843047 3.036752 4.578810 3.909339 1.477374 0.000000 5.649251 5.793479 10.927950 9.409174 4.291957 1.493265 3.819297 3.811813 2.456553 2.456953 5.220985 6.014615 0.000000 2.318980 2.996739 5.070652 5.567541 3.780762 6.260768 5.050547 4.369059 5.861815 5.267723 2.589348 1.377122 7.353035 0.000000 2.315850 4.343032 3.705622 4.170024 4.713666 6.890581 6.102486 4.900275 6.756692 5.674046 3.724420 2.266762 7.870893 1.451598 0.000000 1.392432 4.546975 4.134436 3.570954 4.281902 6.023615 5.711609 4.073009 6.165797 4.668124 3.627861 2.234076 6.912907 2.291987 1.417856 0.000000 3.748050 3.075889 5.729748 6.758885 4.526229 7.183444 5.562572 5.428796 6.523205 6.392927 3.223156 2.553945 8.316889 1.472762 2.608306 3.723998 0.000000 3.627408 5.614216 2.456807 3.757359 6.110448 8.261765 7.499454 6.252061 8.152586 7.001394 5.098379 3.660239 9.194404 2.637677 1.405633 2.435359 3.317600 0.000000 2.473979 5.892242 3.673531 2.295582 5.382031 6.699552 6.795362 4.859657 7.087667 5.240433 4.915302 3.593331 7.423147 3.643470 2.485107 1.396578 5.022633 2.885644 0.000000 4.134988 6.727329 1.388008 2.515002 6.913575 8.768350 8.347038 6.783386 8.867837 7.393737 6.060698 4.584090 9.589420 3.818224 2.395802 2.752861 4.677588 1.386230 2.470518 0.000000 3.692172 6.853262 2.372947 1.367654 6.611693 8.081197 8.047795 6.193921 8.405247 6.631200 5.992587 4.565337 8.794687 4.218980 2.806525 2.370643 5.391256 2.470415 1.396184 1.444322 0.000000 6.371482 8.355366 1.447983 4.277880 8.944718 11.031169 10.339299 9.010485 10.974917 9.711960 7.926768 6.500593 11.886917 5.400167 4.245749 5.047956 5.692420 2.841844 4.886644 2.420871 3.706747 0.000000 6.085814 9.269707 2.510436 1.451513 9.000701 10.265338 10.433930 8.457750 10.717110 8.784812 8.422346 6.993355 10.843604 6.551246 5.102911 4.797436 7.575652 4.325633 3.651031 2.940772 2.430166 3.827885 0.000000 5.023321 3.595273 10.361293 9.649837 2.116404 2.777472 1.112967 2.733388 2.195680 3.338229 3.292032 4.580107 4.148117 5.767664 6.788041 6.362471 6.260067 8.170355 7.391531 8.989837 8.653990 10.991039 11.007981 0.000000 4.856421 2.283262 9.977941 9.623717 2.143509 3.461829 1.115419 3.425796 2.194380 3.914826 2.564771 4.041416 4.642256 5.058863 6.282666 6.127574 5.280723 7.641120 7.330177 8.625137 8.497252 10.451269 10.918314 1.798798 0.000000 2.004798 3.962099 7.164992 6.022269 2.154790 3.454171 3.438627 1.112586 3.930010 2.197734 2.745260 2.644299 4.642715 3.849642 4.112985 3.171444 5.074337 5.393997 3.862798 5.815587 5.177138 8.076959 7.410530 3.738844 4.280759 0.000000 3.695357 4.355238 8.890874 7.744123 2.106791 2.731288 2.708827 1.116402 3.290488 2.190291 3.363116 3.927269 4.107197 5.186845 5.727024 4.926695 6.158143 7.038930 5.636447 7.548340 6.941373 9.747374 9.131609 2.502843 3.724711 1.786583 0.000000 4.631358 3.392240 9.900151 9.074525 2.827577 2.191839 2.185682 3.377844 1.111440 2.802178 3.258941 4.369534 2.741539 5.565626 6.450942 5.928806 6.193103 7.809172 6.869021 8.540368 8.133696 10.587222 10.433576 3.109570 2.486004 4.236136 4.033701 0.000000 5.898320 4.414674 11.348081 10.427937 3.450103 2.124759 2.176347 3.886860 1.111515 3.418109 4.325601 5.618115 2.678547 6.864615 7.824329 7.271998 7.409417 9.220171 8.197766 9.966375 9.516652 12.046189 11.825244 2.489124 2.548697 4.957566 4.068404 1.786916 0.000000 3.866867 5.423521 8.937763 7.217365 3.444708 2.126128 3.902269 2.178884 3.419124 1.111165 4.393834 4.670768 2.675882 5.981426 6.174129 5.003200 7.212158 7.420495 5.302114 7.627326 6.691289 10.012641 8.668396 4.134728 4.955189 2.528528 2.501880 3.811116 4.234612 0.000000 2.968271 4.201887 8.180245 6.813965 2.805902 2.194720 3.366412 2.187423 2.798508 1.111258 3.298599 3.578032 2.752763 4.862002 5.181959 4.174611 6.027323 6.470536 4.729930 6.837878 6.089665 9.138012 8.236264 4.058084 4.183610 2.521342 3.110337 2.676821 3.811980 1.786841 0.000000 5.943742 6.608512 11.065907 9.303346 4.895011 2.124470 4.609884 4.099942 3.409227 2.694151 5.891292 6.522483 1.102067 7.866437 8.225819 7.132290 8.947350 9.504400 7.457435 9.758891 8.830124 12.120853 10.740845 4.802163 5.538194 4.796485 4.269859 3.767014 3.665407 2.435887 3.087697 0.000000 6.603620 6.286065 11.952280 10.497753 4.897051 2.124427 4.107679 4.598649 2.692842 3.409505 5.869662 6.826852 1.102137 8.161316 8.792002 7.905227 9.013538 10.140276 8.481278 10.602263 9.853201 12.869613 11.931995 4.303903 4.809137 5.532865 4.749025 3.072596 2.437548 3.664814 3.776285 1.770050 0.000000 5.552827 5.747397 10.626772 9.149593 4.573735 2.198358 4.220981 4.220099 2.787241 2.787401 5.244145 5.931610 1.099943 7.198686 7.666033 6.734678 8.159767 8.942602 7.219195 9.317259 8.543076 11.572316 10.552269 4.782374 4.907004 4.929463 4.752347 2.613564 3.111305 3.104733 2.625831 1.785522 1.785369 0.000000 4.097009 2.309329 6.805111 7.668270 4.139544 6.788754 4.933995 5.280830 5.937344 6.214029 2.836742 2.717185 7.934263 2.141036 3.505003 4.406582 1.109572 4.374150 5.774080 5.708880 6.307862 6.786138 8.567197 5.649041 4.476277 5.155749 5.976466 5.606070 6.723958 7.140375 5.906304 8.664677 8.523420 7.801731 0.000000 4.378261 3.805867 5.501465 6.835739 5.427620 7.933219 6.413565 6.310837 7.240741 7.131111 4.063105 3.326052 8.958776 2.139586 2.890977 4.138794 1.099246 3.248299 5.320571 4.603804 5.490197 5.288573 7.513936 7.192852 6.076646 5.932894 7.117768 6.772923 8.118425 7.949091 6.629740 9.608953 9.666528 8.683940 1.775171 0.000000 4.329198 3.776272 5.782857 7.016287 5.025340 7.823227 6.086227 5.878802 7.204680 7.015872 3.868815 3.213002 9.050419 2.138002 3.021641 4.198629 1.099852 3.496961 5.421479 4.844250 5.667780 5.616844 7.740596 6.632990 5.812946 5.461374 6.461799 7.002516 8.069399 7.780279 6.774392 9.638914 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0.29516 0.48739 1.13227 0.85940 0.94322 0.88937 1.03240 1.11084 1.31167 0.17901 0.31555 0.47201 1.15929 0.83097 0.82716 0.71427 0.94413 0.98753 1.12103 0.08096 0.12920 0.33909 1.15955 0.83075 0.84311 0.76418 0.94735 0.89012 1.13020 0.11810 0.05210 0.33336 1.17431 0.81419 0.73000 0.65051 0.76238 0.94815 0.92305 0.07178 0.15371 0.16518 1.17429 0.81417 0.72899 0.66595 0.97904 0.75933 0.90143 0.17711 0.05541 0.14654 1.17435 0.81419 0.73336 0.61952 0.93228 0.79247 0.89983 0.20217 0.03832 0.16526 1.17436 0.81419 0.73369 0.61604 0.79551 0.91461 0.91412 0.07629 0.16593 0.16883 1.17441 0.81387 0.78719 0.22832 0.89936 0.85414 0.78496 0.11060 0.08172 0.12689 1.17437 0.81370 0.76270 0.43153 0.94312 0.71992 0.89324 0.00640 -0.01489 0.24300 1.17429 0.81429 0.73567 0.68061 0.91578 0.88515 0.88009 0.19618 0.17088 0.17025 1.17430 0.81385 0.75150 0.36576 0.89656 0.92896 0.79197 -0.07244 -0.09112 0.21401 1.17423 0.81382 0.74502 0.45753 0.92624 0.89857 0.83106 -0.11354 -0.14589 0.22954 1.17433 0.81379 0.76732 0.30941 0.74937 0.97489 0.84844 0.01673 -0.10454 0.19876 1.17412 0.81431 0.72036 0.71867 0.96399 0.87408 0.92503 0.27638 0.16145 0.19886 1.17421 0.81396 0.73750 0.57143 0.91959 0.93212 0.82236 0.12686 0.16838 0.28637 1.17423 0.81408 0.74114 0.56386 0.90677 0.94443 0.81987 0.13402 0.17787 0.24791 1.17435 0.81392 0.76629 0.29826 0.76192 0.94408 0.86209 -0.02928 -0.05294 0.22352 1.17436 0.81393 0.77067 0.31835 0.91122 0.81478 0.83582 -0.06430 0.00562 0.20575 1.17433 0.81426 0.75130 0.68164 0.90255 0.77266 0.97410 0.18519 0.09435 0.18468 1.17435 0.81417 0.75462 0.67330 0.67868 0.98295 0.97969 0.05361 0.18761 0.20183 0.51000 0.26519 0.50119 0.24622 0.50411 0.23711 0.50926 0.27237 0.51260 0.27704 0.51266 0.27230 0.51304 0.27639 0.51188 0.27496 0.51416 0.26016 0.51413 0.26115 0.51556 0.28526 0.49875 0.20351 0.51064 0.26412 0.50990 0.25786 0.51627 0.22037 0.51007 0.20896 0.51652 0.25476 0.51666 0.25498 0.51466 0.24442 0.51525 0.25191 0.51810 0.26110 0.51533 0.25226 -4.0861 0.6275 0.2953 4.1445 -105.1694 -136.9814 -137.7531 14.1362 0.1940 2.3968 21.4653 -10.3468 -11.1185 14.1362 0.1940 2.3968 -204.7825 -14.2357 -54.5970 -58.6173 -20.6478 24.2553 -22.0868 -10.3039 -20.3237 17.3674 -9491.5393 -2436.8585 -379.7742 83.3056 207.2075 184.4285 -24.9468 114.0029 -41.7414 -2112.7811 -1870.1199 -479.9713 53.0091 26.6798 38.0131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641503 0.000000 5.585884 8.073254 0.000000 4.892957 8.249691 2.811763 0.000000 2.962279 2.329143 8.378255 7.823606 0.000000 4.960086 4.968745 10.508686 9.289483 2.877245 0.000000 4.399662 2.776216 9.810638 9.264218 1.480070 2.486863 0.000000 2.918843 3.723224 8.322675 7.378347 1.479817 2.482944 2.464186 0.000000 4.973225 4.027415 10.535615 9.629827 2.470176 1.483120 1.540466 2.894315 0.000000 3.743328 4.728856 9.180066 7.850497 2.475576 1.482880 2.902303 1.541402 2.445324 0.000000 2.532691 1.282875 7.486849 7.332579 1.390217 4.211609 2.470269 2.582330 3.600696 3.682270 0.000000 1.440533 2.379462 6.009448 5.928404 2.497225 5.124744 3.844401 3.075498 4.789701 4.206725 1.485670 0.000000 6.049356 6.278371 11.502490 10.025105 4.280334 1.474968 3.816043 3.813683 2.459769 2.459253 5.554251 6.390929 0.000000 2.331545 3.005122 5.109594 5.648689 3.802195 6.510537 5.062569 4.394839 6.114418 5.582040 2.601991 1.393732 7.783973 0.000000 2.314856 4.358305 3.753413 4.234277 4.734897 7.164154 6.122252 4.975039 6.985307 6.016834 3.743135 2.281944 8.324845 1.455056 0.000000 1.406809 4.608578 4.187798 3.663024 4.318552 6.331975 5.764443 4.234239 6.374076 5.048133 3.678082 2.268496 7.366035 2.312423 1.418049 0.000000 3.796661 3.083590 5.741703 6.828332 4.589891 7.443796 5.599375 5.436680 6.839872 6.711522 3.262899 2.605411 8.782154 1.503384 2.629819 3.767553 0.000000 3.642752 5.621834 2.486083 3.781471 6.147844 8.556801 7.529526 6.339219 8.400656 7.364422 5.124110 3.686175 9.689256 2.642629 1.418698 2.445372 3.313972 0.000000 2.505071 5.964339 3.716366 2.392020 5.440336 7.048328 6.876515 5.089950 7.289623 5.653442 4.980656 3.635416 7.906615 3.662717 2.484002 1.400517 5.057155 2.883865 0.000000 4.179995 6.777681 1.407379 2.503944 6.985338 9.112637 8.420076 6.942608 9.128671 7.800916 6.125332 4.642650 10.123051 3.854037 2.433219 2.784928 4.703565 1.409824 2.478974 0.000000 3.740860 6.924849 2.409552 1.403826 6.688861 8.444062 8.138739 6.412488 8.639092 7.053313 6.068909 4.626071 9.316728 4.255067 2.832765 2.400299 5.428488 2.483834 1.410298 1.445744 0.000000 6.419835 8.369691 1.464247 4.273059 9.000485 11.362689 10.385444 9.106146 11.261566 10.106010 7.968345 6.546431 12.453110 5.416910 4.282877 5.091640 5.667786 2.866702 4.926220 2.451481 3.749431 0.000000 6.003945 9.184423 2.928184 1.479275 8.958738 10.433746 10.367703 8.630020 10.688255 9.029161 8.372454 6.964938 11.103997 6.568225 5.143635 4.748747 7.629636 4.467187 3.564871 3.123966 2.467861 4.286820 0.000000 5.052770 3.393324 10.364450 9.860716 2.121869 2.764203 1.108382 2.744523 2.175134 3.318006 3.129845 4.458569 4.102053 5.605567 6.695078 6.385118 6.038148 8.078835 7.498991 8.992350 8.742050 10.894304 11.044275 0.000000 4.780865 2.271972 9.964050 9.660690 2.101429 3.450438 1.101390 3.397817 2.198841 3.887788 2.501213 3.974863 4.646871 5.025602 6.225654 6.068394 5.320813 7.595120 7.274025 8.598036 8.460044 10.426898 10.677178 1.796882 0.000000 2.138870 3.996049 7.329980 6.329792 2.128921 3.432961 3.414394 1.096939 3.884892 2.178174 2.730058 2.644110 4.625966 3.853430 4.171964 3.315383 5.069712 5.473775 4.084111 5.967963 5.388276 8.170282 7.619001 3.744049 4.217998 0.000000 3.794273 4.221077 8.935620 8.066855 2.108244 2.736756 2.716243 1.109350 3.282603 2.167369 3.217658 3.797312 4.079483 4.997916 5.639795 5.008554 5.888829 6.957552 5.857674 7.592823 7.120065 9.656207 9.389621 2.526469 3.709638 1.799330 0.000000 4.790902 3.992586 10.243984 9.311656 2.771100 2.165101 2.177604 3.337365 1.120638 2.761664 3.619112 4.684859 2.783119 5.976808 6.774663 6.138690 6.749902 8.161278 7.006498 8.848038 8.337515 10.999215 10.255794 3.093264 2.486079 4.142773 4.002335 0.000000 6.059118 4.704604 11.606490 10.735409 3.421091 2.114605 2.170226 3.882395 1.106116 3.395070 4.491838 5.782371 2.663627 7.064645 8.014068 7.459000 7.661646 9.429471 8.393899 10.200803 9.738954 12.295287 11.785307 2.470132 2.559106 4.920784 4.074316 1.799692 0.000000 4.270588 5.717860 9.415827 7.853262 3.425358 2.114036 3.888017 2.171836 3.394809 1.106229 4.602392 4.938015 2.665288 6.257732 6.520414 5.434970 7.461295 7.794453 5.828944 8.082194 7.209540 10.421817 9.086136 4.109440 4.923777 2.523825 2.469528 3.771929 4.212943 0.000000 3.394352 4.743954 8.742274 7.316030 2.777779 2.167095 3.347788 2.177390 2.765468 1.120055 3.706899 4.044738 2.784582 5.393118 5.697975 4.640086 6.611597 7.012959 5.147923 7.369439 6.554966 9.728356 8.383485 4.034218 4.142598 2.475191 3.088306 2.609931 3.774235 1.800682 0.000000 6.372748 7.037492 11.670681 10.011829 4.876609 2.119758 4.601144 4.092526 3.411005 2.694461 6.185840 6.875498 1.104932 8.260813 8.675151 7.618571 9.344953 9.998404 8.017346 10.321208 9.418302 12.687720 11.137108 4.751784 5.534383 4.779711 4.226785 3.798549 3.660410 2.423451 3.125698 0.000000 6.960579 6.710846 12.479827 11.089558 4.874436 2.119339 4.092081 4.597143 2.694775 3.410262 6.150568 7.148889 1.104902 8.531922 9.190490 8.313597 9.412748 10.578885 8.930933 11.088867 10.339209 13.380297 12.163689 4.241022 4.807533 5.514422 4.722867 3.125879 2.421626 3.660811 3.800469 1.787679 0.000000 6.004695 6.416800 11.335723 9.777526 4.587190 2.177591 4.243100 4.240875 2.801998 2.801710 5.711145 6.446264 1.119639 7.816854 8.271714 7.263665 8.868451 9.603205 7.721085 9.972205 9.116815 12.331715 10.747358 4.766251 4.936203 4.920527 4.746687 2.660418 3.096753 3.100736 2.662534 1.799475 1.799649 0.000000 4.142876 2.337916 6.823732 7.754086 4.170668 7.030329 4.949710 5.222728 6.281200 6.499996 2.865057 2.753427 8.397393 2.153900 3.519816 4.449781 1.099501 4.371990 5.815048 5.739848 6.352223 6.765431 8.598934 5.334158 4.540104 5.077924 5.599122 6.258125 6.998760 7.332396 6.492811 9.035032 8.921150 8.542981 0.000000 4.384489 3.665516 5.614427 6.945562 5.376440 8.177305 6.328012 6.292948 7.482688 7.456358 3.997932 3.317483 9.452037 2.156617 2.952425 4.181744 1.106978 3.335834 5.363038 4.707241 5.567673 5.412654 7.547780 6.871538 5.934653 5.916475 6.844015 7.252759 8.289380 8.246841 7.224445 10.066492 10.080830 9.431490 1.783296 0.000000 4.393051 3.942334 5.596076 6.941331 5.260058 8.111493 6.297479 5.951169 7.610294 7.331470 4.039243 3.320632 9.493733 2.160622 2.955081 4.190526 1.107087 3.331545 5.379823 4.707252 5.581847 5.348503 7.782237 6.586779 6.094195 5.510130 6.254079 7.628861 8.425953 7.985792 7.332107 9.981973 10.133353 9.661426 1.802721 1.783136 0.000000 4.497469 5.862004 2.770578 4.683739 6.719973 9.293978 8.030722 7.060699 9.022988 8.181413 5.574463 4.245093 10.488469 2.974871 2.182712 3.439629 3.122076 1.093212 3.977046 2.186121 3.481647 2.553792 5.207393 8.538477 7.983062 6.266495 7.614967 8.803353 10.006489 8.669527 7.877564 10.850452 11.327801 10.432409 4.221417 2.958855 2.937494 0.000000 2.842299 6.454355 4.575170 2.590425 5.574531 6.737764 6.954842 5.006123 7.154805 5.300601 5.367704 4.191077 7.435110 4.506367 3.484150 2.198547 5.964763 3.975729 1.092027 3.465128 2.166517 5.879980 3.761700 7.582082 7.467381 4.020415 5.793208 6.862094 8.256493 5.328487 4.738389 7.442665 8.501702 7.203365 6.626286 6.316449 6.337546 5.068932 0.000000 6.449480 8.049706 2.133650 4.830413 8.924470 11.373573 10.246526 9.199177 11.135231 10.190086 7.790880 6.429406 12.469673 5.225208 4.236352 5.191778 5.312238 2.864930 5.200754 2.790660 4.148615 1.107558 4.724022 10.816487 10.177235 8.334894 9.810436 10.804015 12.139861 10.613029 9.758437 12.795811 13.359326 12.300189 6.390218 4.857837 5.104034 2.335748 6.198921 0.000000 6.343265 8.104479 2.129430 4.741974 8.743126 11.191236 10.117229 8.841345 11.098970 9.961685 7.718348 6.339172 12.359270 5.163719 4.169383 5.096049 5.288827 2.834220 5.108390 2.752923 4.082460 1.107144 5.040051 10.526935 10.173277 7.922994 9.281235 10.940604 12.112184 10.266683 9.702686 12.580952 13.258679 12.336510 6.363683 5.177171 4.778547 2.357048 6.098457 1.810252 0.000000 7.428453 9.468787 2.048582 4.681175 10.064861 12.372550 11.461987 10.116913 12.312941 11.084279 9.055319 7.622960 13.432426 6.513265 5.350175 6.069353 6.751589 3.940332 5.746268 3.329838 4.455979 1.099842 4.452925 11.966896 11.519071 9.153169 10.657703 12.039897 13.356129 11.350748 10.690599 13.630091 14.380512 13.293159 7.846947 6.467449 6.394786 3.646888 6.620108 1.805314 1.805344 0.000000 6.452557 9.404207 2.256726 2.137373 9.407433 11.109991 10.830642 9.183550 11.276661 9.721099 8.690283 7.239054 11.872140 6.635793 5.203879 5.105538 7.522080 4.260325 4.104502 2.916257 2.795495 3.440915 1.101692 11.487834 11.068302 8.167625 9.911388 10.858308 12.370666 9.837512 9.113559 11.952091 12.912647 11.548250 8.551234 7.353013 7.576083 4.802521 4.530186 3.901346 4.295461 3.456014 0.000000 6.801832 10.121735 3.814857 2.056714 9.729038 11.006330 11.134947 9.273302 11.374237 9.576884 9.245038 7.859922 11.589334 7.546720 6.121145 5.607398 8.654035 5.483972 4.317853 4.111532 3.337895 5.133187 1.100494 11.788749 11.512812 8.249196 10.002370 10.957801 12.471658 9.523374 8.938634 11.532969 12.670586 11.223828 9.612729 8.617332 8.778988 6.231478 4.297489 5.667015 5.855051 5.141689 1.811630 0.000000 5.866739 8.931573 3.481168 2.131693 8.768709 10.174742 10.118042 8.537038 10.349834 8.825961 8.170347 6.827818 10.778023 6.503351 5.158965 4.710203 7.581204 4.626635 3.603252 3.452972 2.763606 4.771573 1.107291 10.880745 10.372288 7.593322 9.390312 9.815501 11.428659 8.961346 8.073025 10.878992 11.820362 10.325808 8.501202 7.411277 7.882278 5.386630 3.740929 4.974151 5.598843 5.032588 1.812009 1.807016 0.000000 0.5194947 0.1141700 0.0959679 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13584 LenP2D= 42021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.02D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.60751210244 -1069.54758799198 0.059924110460 -1069.80709328839 -0.259505296409 -1069.86508126218 -0.057987973787 -1069.96987870920 -0.104797447022 -1069.97514420840 -0.005265499202 -1069.97613565937 -0.000991450968 -1069.97648908797 -0.000353428600 -1069.97651052744 -0.000021439474 -1069.97636601535 0.000144512087 -1069.97637073136 -0.000004716010 -1069.97636665518 0.000004076186 -1069.97637266650 -0.000006011321 -1069.97637278768 -0.000000121178 -1069.97637279010 -0.000000002427 -1069.97637279037 -0.000000000270 -1069.97637279043 -0.000000000060 -1069.97637279049 -0.000000000058 -1069.97637279 18 1.065695538730e+03 -6.396040125731e+03 2.311255306284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60758567e+00 2.46864817e-01 1.16193166e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 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 -0.005191712 0.000758347 0.002229543 0.013859969 -0.063473460 0.030855044 -0.005448182 -0.007304496 0.000668679 -0.003771650 0.008778797 -0.000034978 0.002022896 0.014242061 0.007795827 -0.004954273 0.001243201 0.016904869 0.000998354 -0.010872182 -0.004879357 -0.005293518 0.003633486 -0.014416302 0.005298597 0.004264570 -0.010368902 0.007261058 0.001690636 -0.010838082 -0.007323899 0.041174858 -0.029303390 0.015700391 0.006571838 -0.002347622 0.005952994 -0.000177222 -0.016188258 -0.007201048 0.006538443 0.002651271 0.013957316 0.003174842 -0.001440980 -0.007242217 0.006640142 0.000445209 0.009385765 -0.020738717 0.001582079 0.005222061 -0.010933288 -0.000022515 0.012417300 -0.011430912 -0.000264860 0.000601059 0.017513979 -0.000690286 0.011299496 -0.006657280 -0.000656756 -0.008361280 0.010378611 0.000064594 -0.005016209 0.017903361 -0.000286955 -0.001469707 0.002311922 0.004369135 -0.004357221 0.008302894 -0.001981619 0.011129622 -0.003562862 0.003011179 0.001139079 0.000391722 0.006687518 -0.004016056 0.000916562 0.002854195 -0.002680531 0.000498765 -0.000791216 0.000794349 -0.002513492 0.000216453 -0.000696459 -0.002868192 0.003910146 -0.001316221 0.002135713 -0.000317883 0.001986409 -0.001331010 0.000887937 -0.005730621 -0.002495466 0.008527301 -0.004160915 0.003628901 -0.000871439 -0.004198262 -0.000601143 0.002823399 -0.003789261 -0.001704454 -0.003607469 -0.003779772 -0.003383838 0.000394862 -0.000639246 0.003628984 -0.000031876 0.000806345 -0.007068919 0.005429091 -0.000076177 -0.007541069 -0.004852177 -0.004429645 -0.007422907 0.000646735 -0.005847867 0.001384628 -0.000544312 -0.007168254 0.002973183 0.000437194 -0.005672857 0.001400464 0.001344972 0.063473460 0.009901300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.99753710970 -1069.99755718250 -0.000020072797 -1069.99755621429 0.000000968209 -1069.99755734806 -0.000001133774 -1069.99755742562 -0.000000077557 -1069.99755743697 -0.000000011345 -1069.99755743813 -0.000000001165 -1069.99755743823 -0.000000000103 -1069.99755743823 0.000000000006 -1069.99755744 9 1.064920337548e+03 -6.333200370587e+03 2.280248859738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824230 -18.801980 -18.780680 -18.722096 -14.027120 -13.990772 -9.999683 -9.973048 -9.968972 -9.962174 -9.960938 -9.959298 -9.936396 -9.927371 -9.923441 -9.922120 -9.920805 -9.920361 -9.917670 -9.916937 -9.914253 -9.911409 -9.887426 -1.009864 -0.979786 -0.951406 -0.935065 -0.862877 -0.825248 -0.785974 -0.742896 -0.700674 -0.694029 -0.684885 -0.670699 -0.649910 -0.633414 -0.628081 -0.597343 -0.587443 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13239 0.85925 0.95145 0.91451 1.06566 1.09635 1.25438 0.25947 0.29603 0.46795 1.13252 0.85921 0.96881 0.87674 1.29565 1.02225 1.05710 0.45340 0.25534 0.38289 1.13232 0.85937 0.94252 0.90685 1.01538 1.10516 1.31155 0.23855 0.28731 0.48031 1.13232 0.85942 0.94183 0.90766 1.13699 1.12110 1.17114 0.28652 0.33570 0.39091 1.15921 0.83108 0.82129 0.69198 0.95280 1.01471 1.10590 0.07862 0.16514 0.31711 1.15941 0.83092 0.83375 0.73122 0.94288 0.91142 1.15543 0.09403 0.06431 0.34033 1.17428 0.81418 0.73179 0.63932 0.76986 0.93017 0.94725 0.05069 0.11816 0.19927 1.17428 0.81417 0.73178 0.65341 0.97865 0.79307 0.87628 0.15645 0.05982 0.13693 1.17434 0.81420 0.73261 0.62337 0.93509 0.81767 0.87723 0.18623 0.03746 0.16801 1.17434 0.81420 0.73318 0.61725 0.80210 0.90026 0.92772 0.06513 0.12610 0.20851 1.17447 0.81394 0.78337 0.25046 0.88605 0.84170 0.77995 0.11245 0.06663 0.14747 1.17442 0.81374 0.76221 0.44759 0.93819 0.71430 0.88162 -0.01071 -0.00839 0.24653 1.17429 0.81433 0.73479 0.68331 0.89664 0.86246 0.91705 0.17661 0.15033 0.20342 1.17435 0.81387 0.74972 0.41118 0.89034 0.91951 0.78289 -0.07532 -0.09580 0.21777 1.17426 0.81383 0.74629 0.47018 0.92421 0.89992 0.81953 -0.10864 -0.15694 0.23053 1.17435 0.81382 0.76637 0.32015 0.74395 0.97047 0.85113 0.01551 -0.10262 0.20084 1.17416 0.81431 0.72155 0.72501 0.96345 0.85981 0.92048 0.27301 0.16100 0.19357 1.17425 0.81398 0.73710 0.59112 0.91003 0.92604 0.81498 0.12099 0.17007 0.29165 1.17428 0.81408 0.74348 0.57150 0.90412 0.94356 0.80355 0.12392 0.17691 0.24916 1.17442 0.81392 0.76775 0.33187 0.75446 0.94407 0.84037 -0.00888 -0.06147 0.21503 1.17441 0.81399 0.76441 0.35699 0.89199 0.80621 0.83806 -0.07575 -0.01333 0.21593 1.17435 0.81430 0.74839 0.68834 0.91483 0.75674 0.96247 0.19824 0.09179 0.18521 1.17438 0.81432 0.74851 0.69021 0.82240 0.97680 0.82723 0.12937 0.20505 0.13286 0.51166 0.26582 0.50567 0.23376 0.51079 0.23358 0.51139 0.26866 0.50928 0.29511 0.51465 0.27039 0.51472 0.27241 0.50883 0.29027 0.51300 0.26367 0.51293 0.26340 0.50881 0.30134 0.50275 0.20176 0.50676 0.26426 0.50780 0.27125 0.51381 0.22780 0.50773 0.21587 0.51183 0.26638 0.51123 0.26092 0.51292 0.24206 0.50898 0.23206 0.51417 0.25487 0.51271 0.27508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.297441 -0.303899 -0.279323 -0.283589 -0.137844 -0.063699 -0.374979 -0.374834 -0.366220 -0.368788 0.143500 0.040496 -0.613225 0.211505 0.186818 0.246035 -0.806363 -0.550207 -0.504551 0.228467 0.227089 -0.534674 -0.521113 0.222522 0.260566 0.255636 0.219946 0.195614 0.214961 0.212870 0.200898 0.223326 0.223667 0.189854 0.295489 0.228979 0.220948 0.258386 0.276391 0.221793 0.227844 0.245020 0.258953 0.230956 0.212219 0.00000 -9.43015337e-01 3.16457546e-01 1.28048734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3969 0.8044 0.3255 2.5491 -106.5815 -136.0209 -137.6614 19.1062 -4.1799 7.9236 20.1731 -9.2663 -10.9068 19.1062 -4.1799 7.9236 -137.0833 0.3848 -58.7186 -52.1663 -25.6837 31.5185 -20.8679 -3.9769 -18.4237 -11.4043 -10033.1824 -2546.7337 -358.4186 210.2369 105.5470 106.7042 -7.1291 8.6194 -47.1419 -2161.6902 -1980.7283 -482.6461 130.2213 -78.3322 -11.3385 0 -1069.9975574 6.988E-9 1.976E-5 14.9982029,-6.8892659,-8.108937,14.2050215,-3.107647,5.8909735 C01 [X(C17H22N2O4)] -0.9430153 0.3164575 0.1280487 @ -0.000021281 0.000000737 -0.000009181 0.000007154 -0.000008254 0.000005767 0.000008380 0.000041138 0.000014846 -0.000050229 0.000060395 -0.000054418 0.000068085 0.000028179 -0.000034642 -0.000002734 -0.000007272 -0.000003282 -0.000043836 0.000020860 0.000015553 0.000017462 0.000020396 0.000022984 0.000004400 -0.000012520 0.000002610 -0.000044937 0.000003249 0.000003788 -0.000053011 -0.000023226 0.000027334 0.000039031 0.000004963 -0.000009749 0.000003928 0.000024368 0.000015345 -0.000049820 0.000013930 0.000022292 0.000028625 -0.000012202 -0.000013120 0.000032852 -0.000005451 0.000020147 0.000018264 -0.000006950 -0.000000464 0.000001918 0.000007692 0.000002734 -0.000011368 0.000008336 0.000000573 -0.000029121 0.000001068 -0.000023813 0.000062084 -0.000071680 0.000026240 -0.000014889 -0.000018061 -0.000002349 0.000001750 -0.000021755 0.000028033 0.000013555 -0.000001381 0.000009605 -0.000001214 -0.000005187 -0.000017309 0.000003088 -0.000015591 -0.000005377 0.000000615 0.000001836 -0.000001681 0.000003010 0.000003282 -0.000008283 0.000005683 0.000008192 0.000003701 0.000001284 0.000003316 -0.000003082 0.000008958 -0.000002497 -0.000005130 -0.000001716 0.000005820 -0.000002286 0.000002852 0.000001853 -0.000003237 -0.000003382 -0.000000409 -0.000002968 -0.000000908 -0.000000565 0.000001929 0.000000013 -0.000001593 0.000000922 0.000002132 -0.000004133 -0.000006933 0.000001256 -0.000008008 0.000000375 0.000004247 -0.000000452 -0.000003711 -0.000001970 -0.000005988 0.000003147 0.000007045 -0.000004538 -0.000006081 -0.000000611 -0.000004915 -0.000000967 -0.000008254 -0.000007286 -0.000008424 -0.000009540 0.000003934 -0.000001022 0.000001149 -0.000013631 -0.000000417 296.1928999999998 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000218479 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32024.inp" -scrdir="/scratch/" chk=000218479-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000029 0.053477 0.016963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.234961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.0336241672 274 640 274 85 85 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 0 296.1928999999998 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641504 0.000000 5.585883 8.073254 0.000000 4.892957 8.249692 2.811762 0.000000 2.962280 2.329143 8.378255 7.823607 0.000000 4.960087 4.968745 10.508685 9.289483 2.877244 0.000000 4.399662 2.776216 9.810638 9.264218 1.480069 2.486863 0.000000 2.918844 3.723224 8.322675 7.378348 1.479817 2.482944 2.464186 0.000000 4.973226 4.027415 10.535614 9.629827 2.470175 1.483121 1.540466 2.894315 0.000000 3.743329 4.728856 9.180066 7.850498 2.475576 1.482880 2.902303 1.541402 2.445325 0.000000 2.532692 1.282875 7.486849 7.332579 1.390217 4.211610 2.470269 2.582331 3.600696 3.682270 0.000000 1.440533 2.379462 6.009449 5.928405 2.497225 5.124744 3.844401 3.075499 4.789701 4.206725 1.485670 0.000000 6.049356 6.278370 11.502490 10.025104 4.280333 1.474968 3.816043 3.813682 2.459769 2.459253 5.554251 6.390929 0.000000 2.331545 3.005122 5.109594 5.648689 3.802195 6.510537 5.062569 4.394839 6.114418 5.582040 2.601991 1.393732 7.783972 0.000000 2.314856 4.358305 3.753413 4.234277 4.734897 7.164154 6.122252 4.975040 6.985307 6.016835 3.743135 2.281945 8.324845 1.455055 0.000000 1.406809 4.608578 4.187798 3.663025 4.318552 6.331975 5.764444 4.234239 6.374077 5.048133 3.678082 2.268497 7.366036 2.312422 1.418049 0.000000 3.796661 3.083590 5.741703 6.828332 4.589891 7.443796 5.599374 5.436680 6.839872 6.711521 3.262898 2.605411 8.782153 1.503384 2.629819 3.767552 0.000000 3.642752 5.621835 2.486083 3.781472 6.147844 8.556801 7.529526 6.339220 8.400656 7.364422 5.124110 3.686175 9.689255 2.642629 1.418698 2.445371 3.313972 0.000000 2.505071 5.964339 3.716366 2.392020 5.440337 7.048328 6.876515 5.089951 7.289623 5.653442 4.980656 3.635417 7.906615 3.662717 2.484002 1.400518 5.057154 2.883865 0.000000 4.179994 6.777681 1.407379 2.503944 6.985338 9.112637 8.420076 6.942608 9.128671 7.800915 6.125332 4.642650 10.123051 3.854036 2.433219 2.784927 4.703565 1.409824 2.478973 0.000000 3.740860 6.924849 2.409551 1.403827 6.688861 8.444061 8.138739 6.412489 8.639092 7.053314 6.068909 4.626071 9.316728 4.255067 2.832766 2.400299 5.428488 2.483834 1.410298 1.445743 0.000000 6.419834 8.369691 1.464247 4.273059 9.000485 11.362689 10.385444 9.106146 11.261566 10.106009 7.968345 6.546431 12.453110 5.416910 4.282877 5.091639 5.667786 2.866701 4.926219 2.451481 3.749430 0.000000 6.003945 9.184424 2.928183 1.479275 8.958738 10.433746 10.367703 8.630021 10.688255 9.029162 8.372454 6.964939 11.103997 6.568225 5.143635 4.748747 7.629636 4.467186 3.564871 3.123966 2.467861 4.286819 0.000000 5.052771 3.393324 10.364450 9.860717 2.121870 2.764204 1.108382 2.744523 2.175134 3.318006 3.129846 4.458569 4.102053 5.605568 6.695078 6.385119 6.038148 8.078836 7.498991 8.992350 8.742051 10.894304 11.044276 0.000000 4.780865 2.271971 9.964050 9.660690 2.101428 3.450438 1.101390 3.397817 2.198841 3.887788 2.501212 3.974862 4.646871 5.025602 6.225653 6.068394 5.320812 7.595120 7.274024 8.598035 8.460043 10.426898 10.677178 1.796882 0.000000 2.138871 3.996049 7.329980 6.329792 2.128921 3.432961 3.414393 1.096939 3.884893 2.178175 2.730058 2.644111 4.625965 3.853430 4.171964 3.315383 5.069711 5.473776 4.084111 5.967963 5.388276 8.170282 7.619001 3.744049 4.217998 0.000000 3.794273 4.221077 8.935619 8.066855 2.108244 2.736756 2.716244 1.109349 3.282604 2.167369 3.217658 3.797312 4.079483 4.997916 5.639795 5.008554 5.888829 6.957553 5.857674 7.592822 7.120065 9.656207 9.389621 2.526470 3.709639 1.799330 0.000000 4.790902 3.992586 10.243984 9.311656 2.771100 2.165101 2.177604 3.337365 1.120638 2.761665 3.619113 4.684859 2.783119 5.976808 6.774663 6.138691 6.749902 8.161278 7.006499 8.848038 8.337516 10.999215 10.255794 3.093264 2.486079 4.142773 4.002336 0.000000 6.059119 4.704605 11.606490 10.735410 3.421091 2.114605 2.170226 3.882395 1.106116 3.395070 4.491839 5.782371 2.663626 7.064646 8.014068 7.459001 7.661646 9.429472 8.393899 10.200803 9.738955 12.295287 11.785308 2.470132 2.559107 4.920784 4.074316 1.799692 0.000000 4.270588 5.717860 9.415827 7.853263 3.425358 2.114036 3.888017 2.171836 3.394809 1.106229 4.602392 4.938015 2.665288 6.257732 6.520415 5.434971 7.461295 7.794454 5.828945 8.082193 7.209541 10.421817 9.086137 4.109440 4.923776 2.523825 2.469528 3.771929 4.212942 0.000000 3.394353 4.743954 8.742274 7.316030 2.777778 2.167094 3.347788 2.177390 2.765468 1.120055 3.706899 4.044738 2.784582 5.393118 5.697976 4.640087 6.611596 7.012959 5.147923 7.369439 6.554967 9.728356 8.383485 4.034218 4.142598 2.475191 3.088307 2.609930 3.774235 1.800681 0.000000 6.372748 7.037491 11.670681 10.011829 4.876609 2.119757 4.601144 4.092525 3.411005 2.694461 6.185841 6.875498 1.104932 8.260813 8.675151 7.618572 9.344953 9.998404 8.017346 10.321207 9.418303 12.687719 11.137108 4.751784 5.534383 4.779711 4.226785 3.798550 3.660410 2.423450 3.125698 0.000000 6.960579 6.710845 12.479826 11.089558 4.874435 2.119339 4.092081 4.597142 2.694774 3.410261 6.150568 7.148888 1.104902 8.531921 9.190490 8.313597 9.412747 10.578885 8.930933 11.088866 10.339209 13.380296 12.163689 4.241022 4.807532 5.514422 4.722867 3.125879 2.421625 3.660810 3.800469 1.787679 0.000000 6.004695 6.416800 11.335722 9.777526 4.587189 2.177591 4.243100 4.240875 2.801998 2.801709 5.711145 6.446264 1.119639 7.816854 8.271714 7.263665 8.868450 9.603204 7.721085 9.972204 9.116815 12.331714 10.747358 4.766251 4.936204 4.920526 4.746687 2.660418 3.096753 3.100735 2.662533 1.799475 1.799649 0.000000 4.142876 2.337916 6.823733 7.754087 4.170668 7.030329 4.949710 5.222728 6.281199 6.499996 2.865056 2.753427 8.397393 2.153901 3.519816 4.449780 1.099502 4.371990 5.815048 5.739848 6.352223 6.765431 8.598934 5.334158 4.540103 5.077924 5.599122 6.258125 6.998760 7.332396 6.492811 9.035032 8.921150 8.542980 0.000000 4.384489 3.665517 5.614427 6.945562 5.376440 8.177305 6.328012 6.292949 7.482688 7.456358 3.997932 3.317483 9.452036 2.156617 2.952425 4.181744 1.106978 3.335834 5.363038 4.707241 5.567672 5.412654 7.547780 6.871538 5.934653 5.916475 6.844015 7.252759 8.289380 8.246841 7.224445 10.066492 10.080830 9.431490 1.783297 0.000000 4.393051 3.942335 5.596075 6.941331 5.260059 8.111493 6.297478 5.951169 7.610294 7.331470 4.039243 3.320632 9.493733 2.160622 2.955081 4.190525 1.107088 3.331545 5.379823 4.707252 5.581847 5.348502 7.782237 6.586779 6.094194 5.510129 6.254079 7.628861 8.425953 7.985792 7.332107 9.981973 10.133352 9.661425 1.802722 1.783136 0.000000 4.497468 5.862004 2.770579 4.683739 6.719973 9.293978 8.030722 7.060700 9.022988 8.181413 5.574463 4.245093 10.488469 2.974871 2.182712 3.439628 3.122075 1.093212 3.977046 2.186121 3.481647 2.553792 5.207393 8.538477 7.983061 6.266495 7.614967 8.803353 10.006490 8.669527 7.877565 10.850452 11.327801 10.432409 4.221417 2.958854 2.937494 0.000000 2.842299 6.454355 4.575170 2.590425 5.574531 6.737764 6.954842 5.006123 7.154805 5.300601 5.367704 4.191077 7.435110 4.506367 3.484150 2.198548 5.964763 3.975729 1.092027 3.465128 2.166518 5.879979 3.761701 7.582082 7.467381 4.020415 5.793207 6.862094 8.256493 5.328487 4.738390 7.442665 8.501702 7.203364 6.626286 6.316449 6.337546 5.068932 0.000000 6.449479 8.049706 2.133650 4.830413 8.924470 11.373573 10.246526 9.199178 11.135231 10.190086 7.790879 6.429406 12.469672 5.225208 4.236351 5.191777 5.312238 2.864930 5.200753 2.790660 4.148614 1.107559 4.724022 10.816487 10.177234 8.334894 9.810436 10.804014 12.139861 10.613029 9.758437 12.795810 13.359325 12.300189 6.390218 4.857837 5.104033 2.335748 6.198921 0.000000 6.343265 8.104479 2.129431 4.741974 8.743127 11.191236 10.117229 8.841345 11.098970 9.961685 7.718347 6.339172 12.359270 5.163719 4.169383 5.096048 5.288827 2.834220 5.108389 2.752923 4.082460 1.107144 5.040051 10.526936 10.173277 7.922994 9.281235 10.940604 12.112185 10.266683 9.702686 12.580952 13.258679 12.336509 6.363683 5.177171 4.778547 2.357048 6.098457 1.810252 0.000000 7.428452 9.468787 2.048583 4.681175 10.064861 12.372550 11.461987 10.116914 12.312941 11.084279 9.055319 7.622960 13.432426 6.513264 5.350174 6.069352 6.751589 3.940331 5.746268 3.329839 4.455979 1.099842 4.452925 11.966897 11.519071 9.153169 10.657703 12.039897 13.356130 11.350748 10.690599 13.630091 14.380511 13.293159 7.846947 6.467448 6.394785 3.646888 6.620108 1.805314 1.805343 0.000000 6.452556 9.404207 2.256726 2.137373 9.407433 11.109990 10.830641 9.183550 11.276661 9.721099 8.690282 7.239054 11.872139 6.635793 5.203879 5.105538 7.522080 4.260325 4.104502 2.916257 2.795494 3.440915 1.101691 11.487834 11.068301 8.167625 9.911388 10.858307 12.370667 9.837512 9.113559 11.952091 12.912647 11.548250 8.551235 7.353013 7.576083 4.802521 4.530186 3.901346 4.295461 3.456015 0.000000 6.801832 10.121736 3.814857 2.056714 9.729039 11.006330 11.134947 9.273302 11.374238 9.576884 9.245038 7.859923 11.589334 7.546721 6.121145 5.607399 8.654035 5.483973 4.317853 4.111533 3.337895 5.133186 1.100494 11.788750 11.512812 8.249196 10.002370 10.957801 12.471658 9.523374 8.938634 11.532970 12.670586 11.223828 9.612729 8.617332 8.778989 6.231479 4.297489 5.667015 5.855051 5.141689 1.811630 0.000000 5.866738 8.931573 3.481167 2.131693 8.768709 10.174741 10.118041 8.537038 10.349834 8.825961 8.170347 6.827818 10.778022 6.503350 5.158965 4.710203 7.581203 4.626634 3.603252 3.452972 2.763606 4.771573 1.107291 10.880745 10.372287 7.593322 9.390311 9.815500 11.428659 8.961346 8.073024 10.878991 11.820361 10.325807 8.501202 7.411277 7.882277 5.386630 3.740929 4.974150 5.598842 5.032588 1.812008 1.807017 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:17,13,22,23,9,10,7,8,18,19,14,15,16,20,21,12,11,6,5,2,3,4,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s15;s16;s3s18;s4s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5194948 0.1141700 0.0959679 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= 16653 NPrTT= 84804 LenC2= 13584 LenP2D= 42021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.02D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.63334677238 -1069.47383150865 0.159515263736 -1069.80108519953 -0.327253690879 -1069.93026138609 -0.129176186562 -1069.98685575684 -0.056594370752 -1069.99624093689 -0.009385180051 -1069.99701236636 -0.000771429468 -1069.99732039474 -0.000308028383 -1069.99735325953 -0.000032864784 -1069.99754757797 -0.000194318446 -1069.99755205574 -0.000004477767 -1069.99754873349 0.000003322253 -1069.99755371590 -0.000004982412 -1069.99755408174 -0.000000365838 -1069.99755409067 -0.000000008934 -1069.99755409113 -0.000000000454 -1069.99755409120 -0.000000000072 -1069.99755409120 0.000000000000 -1069.99755409 18 1.064920367485e+03 -6.333200414655e+03 2.280248868911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.74D+02 2.05D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.12D+02 2.54D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 9.82D-01 6.72D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.65D-04 1.13D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.17D-08 1.88D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.41D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.35D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 637 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.977 11.617 229.675 0.130 -3.749 128.062 577.903 37.860 446.741 -1.633 -28.894 218.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6152.400S 2017-11-29T05:51:53.000+01:00 -18.82423 -18.80198 -18.78068 -18.72210 -14.02712 -13.99077 -9.99969 -9.97305 -9.96897 -9.96217 -9.96094 -9.95930 -9.93639 -9.92737 -9.92344 -9.92212 -9.92080 -9.92036 -9.91767 -9.91694 -9.91425 -9.91141 -9.88742 -1.00986 -0.97979 -0.95140 -0.93507 -0.86288 -0.82525 -0.78597 -0.74290 -0.70067 -0.69403 -0.68488 -0.67070 -0.64991 -0.63341 -0.62808 -0.59734 -0.58744 -0.56801 -0.54161 -0.53858 -0.51761 -0.48667 -0.47940 -0.47295 -0.46286 -0.42888 -0.42421 -0.42231 -0.41730 -0.41449 -0.40999 -0.40832 -0.40657 -0.40298 -0.39740 -0.39054 -0.38885 -0.38024 -0.37161 -0.36223 -0.35773 -0.34857 -0.34567 -0.33709 -0.33405 -0.33383 -0.32592 -0.31729 -0.31308 -0.31073 -0.30332 -0.30124 -0.29634 -0.28538 -0.27035 -0.25246 -0.22902 -0.20289 -0.19878 -0.19420 -0.18335 -0.16498 -0.07333 -0.02782 -0.01244 0.02413 0.03479 0.05662 0.07001 0.07541 0.08147 0.08942 0.09219 0.09641 0.10451 0.11062 0.11291 0.12580 0.12762 0.12815 0.13101 0.13686 0.14577 0.14732 0.15318 0.15735 0.15867 0.16407 0.16536 0.17030 0.17420 0.17483 0.17704 0.18320 0.18527 0.18815 0.19222 0.19432 0.19925 0.20026 0.20442 0.21139 0.21759 0.22237 0.22870 0.23444 0.24065 0.24355 0.24609 0.25117 0.25215 0.26311 0.26427 0.27322 0.28488 0.28561 0.28975 0.29709 0.30311 0.30832 0.31988 0.32561 0.33190 0.33638 0.33715 0.34405 0.34532 0.34731 0.35362 0.36079 0.36963 0.37657 0.37928 0.38329 0.38450 0.39563 0.39954 0.40435 0.41077 0.41756 0.43026 0.43700 0.44255 0.44628 0.44967 0.46294 0.46573 0.48513 0.48768 0.50015 0.50851 0.52069 0.52633 0.53625 0.54182 0.56505 0.57960 0.58102 0.59510 0.60058 0.61713 0.63092 0.65189 0.68960 0.69904 0.70849 0.73646 0.75177 0.76169 0.76948 0.78599 0.79742 0.81801 0.83014 0.84028 0.84920 0.85543 0.86105 0.88982 0.89185 0.90294 0.91142 0.91590 0.92794 0.93704 0.94698 0.95263 0.97518 0.98184 0.99403 1.00709 1.01118 1.02774 1.03155 1.04174 1.04520 1.05763 1.06172 1.07835 1.08610 1.10022 1.10542 1.11036 1.11827 1.13249 1.14420 1.15492 1.16144 1.16709 1.17337 1.18442 1.20363 1.21652 1.22202 1.22398 1.26669 1.28660 1.29837 1.32568 1.34575 1.40624 1.47634 1.50717 1.52246 1.70450 1.73183 1.75969 1.84411 22.27454 22.46424 22.49341 22.50691 22.52387 22.53384 22.56905 22.57669 22.58807 22.61202 22.62874 22.64041 22.65639 22.67018 22.71802 22.75399 22.81568 31.51105 31.52950 41.52924 41.55265 41.57487 41.57870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.297440 -0.303899 -0.279322 -0.283606 -0.137858 -0.063750 -0.374880 -0.374868 -0.366203 -0.368704 0.143489 0.040498 -0.613216 0.211479 0.186814 0.246053 -0.806341 -0.550104 -0.504540 0.228367 0.227106 -0.534690 -0.521102 0.222498 0.260547 0.255648 0.219942 0.195599 0.214962 0.212858 0.200878 0.223323 0.223666 0.189853 0.295486 0.228974 0.220942 0.258376 0.276379 0.221799 0.227852 0.245020 0.258946 0.230954 0.212216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.297440 -0.303899 -0.279322 -0.283606 -0.137858 -0.063750 0.108165 0.100723 0.044358 0.045032 0.143489 0.040498 0.023626 0.211479 0.186814 0.246053 -0.060939 -0.291728 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150.4838 154.6356 164.1690 182.2858 192.2942 207.1183 229.2920 235.7036 257.1397 259.5621 294.6993 300.4406 319.6467 320.9796 342.5415 346.9500 377.2196 397.9713 406.3671 422.1073 441.7644 470.7802 475.8895 500.3708 543.7494 575.3942 595.4183 609.6442 648.4886 672.5205 701.3739 714.0866 724.5251 737.3372 744.2602 766.4998 820.3058 839.8080 841.7193 868.1393 880.5143 929.9110 935.1171 980.7767 1003.3272 1017.0737 1046.6665 1047.7338 1050.0708 1056.1422 1066.2740 1076.0675 1110.1136 1110.4494 1114.0065 1124.1632 1142.3189 1148.0704 1153.3886 1156.6772 1158.5238 1170.1088 1195.9935 1228.0275 1231.6743 1238.7844 1278.4668 1286.2182 1293.4094 1332.5927 1339.4040 1348.5131 1361.7161 1367.5007 1383.7009 1397.3952 1414.6525 1423.6743 1429.2188 1432.3039 1451.1310 1452.9629 1456.0763 1457.1471 1460.0936 1462.3464 1466.4469 1466.5938 1471.5071 1476.2848 1480.9684 1481.8720 1482.3783 1486.6263 1529.8185 1586.4417 1592.6663 1626.2966 2850.8457 2855.8638 2871.1756 2960.7226 2974.1769 2975.7125 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