Gaussian 09 GINC-KIMIK2024 CBGUSER 000216076 EM64L-G09RevD.01 23-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 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1934.inp" -scrdir="/scratch/" chk=000216076.chk nprocshared=4 mem=7GB #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 000216076 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 23 15 39 16 23 4 7 13 5 6 24 8 10 11 25 26 9 27 28 9 14 29 30 12 15 12 17 18 19 31 32 16 33 16 20 34 21 35 22 36 21 37 38 40 41 42 43 44 1.376 0.9991 1.3851 1.4476 1.5048 1.4988 1.5029 1.52 1.5471 1.127 1.3956 1.4241 1.5009 1.1079 1.1126 1.5344 1.1123 1.1117 1.5013 1.4111 1.1141 1.1071 1.4751 1.4004 1.4173 1.3976 1.4017 1.5052 1.1192 1.1122 1.3844 1.0851 1.4245 1.3993 1.0877 1.3989 1.094 1.3309 1.0938 1.3957 1.0882 1.088 1.0803 1.0795 1.0941 1.0976 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 19 19 31 8 8 16 1 1 10 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 23 7 13 13 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 14 14 8 29 30 29 30 30 12 15 15 12 17 17 11 18 18 19 31 32 31 32 32 16 33 33 10 16 16 14 15 15 20 34 34 21 35 35 22 36 36 21 37 37 20 38 38 40 41 41 42 43 44 43 44 44 110.5927 117.1591 110.8362 110.9525 110.1552 112.7062 108.8414 111.1381 108.3401 106.8985 108.8099 121.9245 116.877 121.1962 109.2278 110.5096 109.6656 111.9043 110.1369 105.3322 108.6886 108.3854 112.9742 109.7 110.1398 106.8975 120.5858 120.6484 118.7298 111.9248 109.3367 109.5858 108.1496 111.3582 106.3012 119.4285 117.72 122.7958 119.0302 120.7726 120.1946 118.6026 122.478 118.9175 109.2794 108.6235 113.0591 107.9756 111.5573 106.1438 118.6955 119.8902 121.4143 119.4353 120.0056 120.559 126.9272 111.9193 121.1517 120.1399 120.1434 119.7167 120.5496 120.0378 119.4123 123.1056 114.5558 122.3257 119.9779 119.8431 120.1783 120.1864 119.6637 120.1494 123.0334 124.2091 112.7572 109.9402 101.8109 110.4283 111.055 111.9299 111.2355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 39 39 23 23 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 31 31 32 32 8 8 33 33 1 1 10 10 11 11 34 34 12 12 35 35 13 13 36 36 17 17 37 37 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 16 16 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 10 16 14 15 42 43 44 5 6 24 5 6 24 9 27 28 9 27 28 19 31 32 19 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 16 33 16 33 11 18 11 18 1 16 1 16 10 18 10 18 20 34 20 34 21 35 21 35 22 36 22 36 22 36 2 15 2 15 2 14 2 14 21 37 21 37 20 38 20 38 40 41 40 41 18 38 18 38 -173.9965 5.9228 12.0079 -168.4751 -66.4313 175.774 57.5607 45.9931 166.2044 -73.9811 168.7115 -71.0773 48.7372 -65.7765 175.0518 56.7842 171.0439 51.8722 -66.3954 161.9556 44.3818 -73.1569 -74.9328 167.4935 49.9548 -15.4764 165.08 -135.9756 44.5808 106.9132 -72.5303 177.8433 54.3179 -61.3708 -59.282 177.1926 61.5039 56.5939 -66.9315 177.3798 4.6587 -177.554 -175.9216 1.8657 -4.789 177.8496 175.7631 -1.5983 37.0515 -142.3609 159.7471 -19.6654 -83.4464 97.1412 53.235 -66.5735 177.2849 171.5799 51.7714 -64.3703 -71.0235 169.168 53.0263 -23.6017 96.9002 -146.6537 158.5691 -80.929 35.5171 -0.636 179.4048 177.1918 -2.7674 -21.179 159.336 156.0422 -23.4428 -179.9152 0.1659 2.8188 -177.1001 3.2313 -177.2651 -177.3528 2.1508 178.2443 -1.6578 -1.1613 178.9366 177.8971 -1.9084 -1.5864 178.6081 151.97 -29.3102 -90.0494 88.6704 26.213 -155.0673 178.678 -0.7985 -1.3635 179.16 1.5676 -178.8835 -178.5141 1.0349 -0.4208 179.8747 179.4817 -0.2228 0.0287 -179.7261 179.8354 0.0806 178.2413 -1.5206 -0.3806 179.8574 0.9929 -179.2534 -179.3036 0.4501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14245 LenP2D= 45184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.96D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00425 0.00654 0.00774 0.00791 0.01017 0.01225 0.01341 0.01465 0.01556 0.01585 0.01736 0.01746 0.01767 0.01851 0.01938 0.01983 0.02022 0.02041 0.02071 0.02095 0.02109 0.02114 0.02123 0.02129 0.02137 0.02151 0.03007 0.03008 0.03262 0.03820 0.04323 0.04500 0.05161 0.05205 0.05483 0.05872 0.06107 0.06392 0.06606 0.08614 0.08858 0.08903 0.09142 0.09388 0.09694 0.10041 0.10581 0.11483 0.13199 0.14545 0.15768 0.15912 0.15953 0.15997 0.15999 0.16000 0.16000 0.16000 0.16004 0.16009 0.16028 0.16257 0.16813 0.18389 0.20611 0.21203 0.21931 0.22022 0.22614 0.22723 0.23291 0.23792 0.24587 0.24874 0.24974 0.25186 0.25955 0.26652 0.27094 0.28600 0.29142 0.29815 0.30754 0.31175 0.31620 0.31807 0.31937 0.32156 0.32319 0.32348 0.32388 0.32487 0.32648 0.32867 0.32946 0.33951 0.34220 0.34334 0.34350 0.34385 0.34919 0.35036 0.35062 0.35106 0.35401 0.36016 0.36100 0.36441 0.38164 0.39278 0.39874 0.40898 0.41803 0.43632 0.43993 0.44565 0.45613 0.45875 0.46606 0.46765 0.47735 0.48323 0.50213 0.54564 0.60285 RFO step: Lambda=-2.65854548D-07. 1 2 3 0.00126678 0.00000211 0.00000000 0.00000106 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.65315 1.88285 2.67496 2.76262 2.81625 2.80591 2.81372 2.90198 2.92511 2.12718 2.66712 2.72255 2.86855 2.08566 2.09533 2.89596 2.08672 2.11830 2.87118 2.68251 2.09381 2.09273 2.81429 2.67831 2.70377 2.66776 2.68865 2.86313 2.09014 2.11577 2.64413 2.06923 2.68993 2.67060 2.07311 2.66623 2.06146 2.56295 2.07863 2.67032 2.07097 2.07090 2.07064 2.07431 2.09155 2.07854 2.09168 1.87116 2.05372 1.95502 1.96292 1.93087 1.97247 1.95835 1.91629 1.87295 1.86869 1.87003 2.12448 2.04414 2.11455 1.90465 1.94694 1.88308 1.91304 1.94420 1.87203 1.91856 1.88636 1.94232 1.92609 1.91640 1.87351 2.10012 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0.00015 0.00013 0.00020 0.00008 0.00001 0.00005 -0.00001 0.00004 0.00001 0.00006 0.00004 -0.00009 -0.00007 -0.00008 -0.00007 -0.00012 -0.00010 -0.00005 -0.00004 0.00001 -0.00005 -0.00004 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00008 0.00006 0.00004 0.00000 0.00003 -0.00006 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00008 0.00006 0.00007 0.00004 0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00012 -0.00009 -0.00019 -0.00016 -0.00017 -0.00014 0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00007 0.00017 0.00004 0.00013 0.00002 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00018 0.00028 -0.00013 -0.00029 -0.00003 0.00004 -0.00007 0.00003 0.00007 -0.00006 0.00001 -0.00001 0.00007 0.00010 -0.00006 -0.00005 -0.00001 0.00007 -0.00003 0.00007 -0.00004 0.00002 -0.00010 -0.00002 0.00001 -0.00003 0.00003 0.00010 -0.00004 0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00005 -0.00004 0.00001 -0.00026 -0.00009 -0.00007 -0.00052 0.00006 0.00004 -0.00036 -0.00002 0.00022 0.00000 0.00015 0.00005 -0.00013 0.00008 -0.00007 -0.00008 -0.00010 0.00009 0.00004 0.00012 0.00001 -0.00010 -0.00007 0.00013 -0.00001 0.00006 -0.00006 -0.00007 0.00012 0.00006 -0.00006 -0.00001 -0.00002 -0.00004 0.00007 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00005 -0.00011 -0.00016 -0.00021 0.00029 -0.00005 0.00028 0.00003 -0.00001 -0.00001 0.00012 -0.00008 -0.00004 -0.00005 0.00003 0.00002 0.00008 -0.00010 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00007 0.00000 0.00007 0.00005 -0.00007 0.00002 -0.00004 -0.00011 0.00015 -0.00001 -0.00009 0.00000 0.00015 -0.00007 0.00003 -0.00016 -0.00024 -0.00376 -0.00366 0.00230 0.00218 0.00220 0.00017 0.00022 0.00017 -0.00021 -0.00016 -0.00021 0.00003 -0.00006 -0.00003 0.00073 0.00063 0.00067 0.00071 0.00052 0.00040 0.00027 0.00008 -0.00004 -0.00024 0.00001 0.00003 0.00029 -0.00024 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00017 0.00016 0.00012 0.00006 0.00023 -0.00020 -0.00004 -0.00039 -0.00031 -0.00014 -0.00006 -0.00017 -0.00031 -0.00026 -0.00040 -0.00002 -0.00017 -0.00015 -0.00013 -0.00017 -0.00020 -0.00018 -0.00022 -0.00006 -0.00004 -0.00008 0.00011 0.00007 0.00011 -0.00006 -0.00010 -0.00005 0.00005 0.00000 0.00022 0.00017 0.00040 0.00042 0.00031 0.00033 0.00005 0.00013 0.00013 0.00022 -0.00011 -0.00012 0.00004 0.00002 0.00021 0.00020 0.00006 0.00006 -0.00006 0.00000 -0.00004 0.00002 -0.00037 -0.00048 -0.00045 -0.00056 0.00002 -0.00008 0.00013 0.00002 0.00018 0.00008 -0.00013 -0.00004 -0.00021 -0.00012 -0.00011 -0.00009 -0.00011 -0.00009 -0.00001 0.00002 -0.00008 -0.00004 -0.00022 -0.00050 -0.00011 -0.00039 0.00009 0.00005 0.00007 0.00003 -0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00020 0.00033 -0.00013 -0.00029 -0.00005 0.00004 -0.00004 0.00002 0.00007 -0.00004 0.00002 -0.00002 0.00006 0.00010 -0.00004 -0.00004 -0.00001 0.00009 0.00000 0.00009 -0.00002 0.00003 -0.00007 -0.00002 -0.00001 -0.00001 0.00004 0.00011 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00005 -0.00003 0.00002 -0.00018 -0.00006 -0.00009 -0.00057 0.00009 0.00004 -0.00040 -0.00004 0.00025 0.00003 0.00016 0.00003 -0.00011 0.00008 -0.00002 -0.00010 -0.00011 0.00009 0.00006 0.00008 0.00000 -0.00009 -0.00008 0.00010 0.00000 0.00007 -0.00004 -0.00007 0.00011 0.00008 -0.00008 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00005 -0.00006 -0.00011 -0.00021 -0.00020 0.00028 0.00000 0.00028 0.00004 -0.00003 -0.00001 0.00014 -0.00010 -0.00004 -0.00003 0.00003 0.00000 0.00007 -0.00009 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00007 0.00000 0.00007 0.00004 -0.00007 0.00003 0.00002 -0.00008 0.00006 -0.00002 -0.00006 -0.00001 0.00013 -0.00006 0.00002 -0.00011 -0.00015 -0.00381 -0.00367 0.00245 0.00234 0.00236 0.00028 0.00033 0.00025 -0.00012 -0.00007 -0.00015 0.00002 -0.00005 -0.00003 0.00077 0.00070 0.00072 -0.00010 -0.00024 -0.00034 -0.00058 -0.00073 -0.00082 -0.00038 -0.00010 -0.00007 0.00021 -0.00038 -0.00011 0.00014 0.00011 0.00013 0.00010 0.00006 0.00009 0.00033 0.00029 0.00032 0.00013 0.00024 -0.00015 -0.00005 -0.00035 -0.00030 -0.00008 -0.00002 -0.00026 -0.00038 -0.00034 -0.00047 -0.00014 -0.00027 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00021 -0.00010 -0.00007 -0.00007 0.00012 0.00006 0.00009 0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00016 0.00014 0.00037 0.00038 0.00031 0.00032 0.00005 0.00009 0.00010 0.00014 -0.00005 -0.00006 0.00008 0.00007 0.00016 0.00017 0.00003 0.00004 -0.00009 -0.00005 -0.00008 -0.00004 -0.00049 -0.00057 -0.00064 -0.00072 -0.00015 -0.00023 0.00016 0.00001 0.00018 0.00003 -0.00018 -0.00005 -0.00021 -0.00008 -0.00012 -0.00010 -0.00013 -0.00010 -0.00001 0.00002 -0.00005 -0.00003 -0.00015 -0.00034 -0.00007 -0.00026 0.00011 0.00009 0.00008 0.00006 2.65314 1.88283 2.67491 2.76265 2.81625 2.80611 2.81405 2.90185 2.92482 2.12712 2.66715 2.72252 2.86857 2.08573 2.09528 2.89598 2.08669 2.11836 2.87128 2.68247 2.09377 2.09272 2.81438 2.67831 2.70385 2.66774 2.68868 2.86306 2.09012 2.11576 2.64411 2.06927 2.69004 2.67058 2.07315 2.66621 2.06145 2.56296 2.07865 2.67033 2.07097 2.07091 2.07063 2.07436 2.09160 2.07851 2.09170 1.87098 2.05366 1.95494 1.96235 1.93095 1.97251 1.95795 1.91625 1.87320 1.86872 1.87019 2.12451 2.04402 2.11463 1.90463 1.94684 1.88296 1.91314 1.94427 1.87211 1.91856 1.88628 1.94224 1.92620 1.91639 1.87358 2.10008 2.09594 2.08712 1.93768 1.89392 1.91764 1.91668 1.92549 1.87097 2.08337 2.05358 2.14565 2.07135 2.11677 2.09504 2.05958 2.15539 2.06815 1.95229 1.88853 1.95329 1.88722 1.91743 1.86137 2.08286 2.08368 2.11664 2.13205 2.04490 2.10595 2.20713 1.96288 2.11315 2.11112 2.07860 2.09346 2.11030 2.08099 2.09182 2.18310 2.00046 2.09944 2.08183 2.09880 2.10253 2.09985 2.08669 2.09664 2.12251 2.12245 2.03821 1.93534 1.84280 1.93617 1.91609 1.91475 1.91760 -3.07510 0.04066 0.02716 -3.10757 -1.08681 3.12203 1.04543 0.74949 2.87024 -1.33550 2.93673 -1.22570 0.85174 -1.14371 3.03623 0.98322 2.93506 0.83181 -1.22120 2.86403 0.78702 -1.25886 -1.21888 2.98729 0.94142 -0.19917 2.94820 -2.36706 0.78031 1.91300 -1.22281 3.03845 0.92206 -1.12977 -1.06801 3.09877 1.04695 0.93413 -1.18227 3.04909 0.03331 -3.11853 -3.11429 0.01706 -0.06741 3.10997 3.07992 -0.02588 0.69795 -2.43454 2.83472 -0.29777 -1.37925 1.77144 0.93277 -1.17519 3.06752 3.01173 0.90377 -1.13671 -1.20947 2.96575 0.92527 -0.39514 1.69934 -2.52531 2.75664 -1.43207 0.62647 -0.00121 3.13873 3.13022 -0.01303 -0.37309 2.78096 2.73073 -0.39841 3.13431 0.01944 0.02989 -3.08498 0.03032 -3.12310 -3.12026 0.00951 3.12974 -0.00954 -0.00263 3.14128 3.12284 -0.00599 -0.00624 -3.13507 2.30822 -0.85451 -1.89717 1.22328 0.12790 -3.03483 -3.13933 -0.00513 0.00395 3.13815 0.01459 -3.12056 3.13076 -0.00439 -0.00769 -3.14155 3.13157 -0.00230 -0.00403 3.13998 3.12472 -0.01446 3.09891 -0.03598 -0.02043 3.12786 0.01099 -3.13302 -3.13834 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.007037 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.609586e-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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 22 22 23 23 23 15 39 16 23 4 7 13 5 6 24 8 10 11 25 26 9 27 28 9 14 29 30 12 15 12 17 18 19 31 32 16 33 16 20 34 21 35 22 36 21 37 38 40 41 42 43 44 1.404 0.9964 1.4155 1.4619 1.4903 1.4848 1.489 1.5357 1.5479 1.1257 1.4114 1.4407 1.518 1.1037 1.1088 1.5325 1.1042 1.121 1.5194 1.4195 1.108 1.1074 1.4893 1.4173 1.4308 1.4117 1.4228 1.5151 1.1061 1.1196 1.3992 1.095 1.4234 1.4132 1.097 1.4109 1.0909 1.3563 1.1 1.4131 1.0959 1.0959 1.0957 1.0977 1.1068 1.0999 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 15 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 19 19 31 8 8 16 1 1 10 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 23 7 13 13 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 14 14 8 29 30 29 30 30 12 15 15 12 17 17 11 18 18 19 31 32 31 32 32 16 33 33 10 16 16 14 15 15 20 34 34 21 35 35 22 36 36 21 37 37 20 38 38 40 41 41 42 43 44 43 44 44 107.2097 117.6697 112.0147 112.4669 110.6306 113.0143 112.2054 109.7955 107.3122 107.0681 107.1447 121.724 117.1204 121.1549 109.1286 111.5517 107.8923 109.6094 111.3947 107.2591 109.9254 108.0807 111.2865 110.3571 109.8014 107.3442 120.328 120.0925 119.5769 111.0163 108.518 109.8728 109.8191 110.3236 107.1964 119.3663 117.6626 122.9375 118.6768 121.2835 120.0376 118.0049 123.4919 118.4995 111.8643 108.2172 111.9268 108.1137 109.8611 106.6329 119.3367 119.3879 121.2753 122.1495 117.1695 120.6643 126.4609 112.4636 121.0744 120.9541 119.1002 119.9456 120.91 119.2334 119.8526 125.082 114.617 120.2901 119.2841 120.2522 120.4621 120.3106 119.5624 120.1268 121.6094 121.6121 116.7774 110.8874 105.588 110.9348 109.7764 109.7105 109.8694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 39 39 23 23 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 31 31 32 32 8 8 33 33 1 1 10 10 11 11 34 34 12 12 35 35 13 13 36 36 17 17 37 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 16 16 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 10 16 14 15 42 43 44 5 6 24 5 6 24 9 27 28 9 27 28 19 31 32 19 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 16 33 16 33 11 18 11 18 1 16 1 16 10 18 10 18 20 34 20 34 21 35 21 35 22 36 22 36 22 36 2 15 2 15 2 14 2 14 21 37 21 37 20 38 20 38 40 41 40 41 18 38 18 -176.1838 2.338 1.7745 -177.8403 -62.4102 178.7449 59.7638 42.9263 164.4333 -76.533 168.2693 -70.2237 48.8099 -65.5308 173.9659 56.3361 168.1224 47.6191 -70.0107 164.1024 45.1067 -72.1078 -69.8033 171.2011 53.9865 -11.3899 168.9253 -135.6184 44.6968 109.629 -70.0559 174.0826 52.8237 -64.7388 -61.1982 177.5429 59.9804 53.5032 -67.7557 174.6818 1.9007 -178.6921 -178.4271 0.9801 -3.8422 178.2054 176.471 -1.4814 40.0042 -139.4669 162.4374 -17.0338 -79.0173 101.5115 53.4552 -67.3239 175.7653 172.5733 51.7943 -65.1165 -69.2919 169.929 53.0182 -22.6468 97.3611 -144.6948 157.9429 -82.0491 35.895 -0.0724 179.8339 179.3393 -0.7544 -21.3977 159.3154 156.4414 -22.8455 179.5803 1.1092 1.7065 -176.7646 1.7396 -178.9371 -178.7825 0.5408 179.3114 -0.5561 -0.1526 179.9798 178.9311 -0.3404 -0.3525 -179.6239 132.2798 -48.9271 -108.6634 70.1298 7.3368 -173.8701 -179.8792 -0.2948 0.2163 179.8006 0.8464 -178.7919 179.3914 -0.2469 -0.4334 -179.9921 179.433 -0.1256 -0.2304 179.9065 179.0365 -0.8265 177.5632 -2.0426 -1.1662 179.2281 0.6236 -179.5141 -179.8186 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631582 0.000000 6.163048 6.483838 0.000000 4.906443 5.679423 1.504790 0.000000 3.680938 4.163247 2.518079 1.520029 0.000000 5.044889 6.314260 2.482232 1.547068 2.486723 0.000000 6.434554 6.202240 1.498773 2.472883 2.843921 3.811627 0.000000 4.174832 3.724818 2.867046 2.549846 1.395596 3.687136 2.515638 0.000000 5.674551 4.982066 2.464623 2.965149 2.516699 4.219915 1.534373 1.501297 0.000000 2.397598 3.639362 3.805495 2.509145 1.424116 2.852829 4.257521 2.456565 3.832574 0.000000 4.236726 6.056169 3.802369 2.485094 2.889616 1.500947 4.948573 4.262575 5.175091 2.487226 0.000000 2.876534 4.850892 4.302406 2.839082 2.503652 2.515189 5.112040 3.792332 5.015336 1.475085 1.417293 0.000000 7.381480 7.911749 1.502896 2.478006 3.835029 3.040030 2.461154 4.321380 3.800765 4.984279 4.358832 5.158910 0.000000 3.694394 2.477700 4.273609 3.845357 2.438601 4.826308 3.796399 1.411120 2.506352 2.852867 5.122996 4.326232 5.732115 0.000000 1.375986 2.328282 4.926280 3.790364 2.417568 4.198116 5.094356 2.798981 4.299087 1.400418 3.753910 2.524845 6.224143 2.446679 0.000000 2.425523 1.385076 5.106645 4.306505 2.787334 5.015432 4.899431 2.404948 3.771898 2.453383 4.907948 3.824699 6.529080 1.384384 1.424548 0.000000 5.139725 7.244106 4.910954 3.712397 4.280855 2.520406 6.164288 5.658497 6.525262 3.774906 1.397552 2.440134 5.150932 6.499027 4.929972 6.185567 0.000000 2.718215 5.166967 5.668924 4.180781 3.775078 3.796831 6.422753 4.963130 6.282624 2.522093 2.427866 1.401651 6.442334 5.245479 3.024502 4.440610 2.798380 0.000000 8.578904 8.867843 2.453203 3.772500 4.967611 4.191677 3.048077 5.182599 4.311730 6.206381 5.626207 6.475308 1.505216 6.552414 7.366412 7.506490 6.371757 7.803456 0.000000 5.039905 7.444615 6.145557 4.819426 5.125066 3.804386 7.288245 6.494501 7.537699 4.287207 2.423872 2.813130 6.443635 7.133258 5.192388 6.571698 1.399325 2.422482 7.723526 0.000000 3.990094 6.524708 6.459574 5.003489 4.920381 4.298917 7.394916 6.202386 7.431720 3.799187 2.798459 2.432043 6.994944 6.597395 4.404521 5.825445 2.420305 1.398908 8.349812 1.395712 0.000000 9.805057 10.074193 3.673067 4.938059 6.177972 5.368194 4.035277 6.361064 5.392059 7.418144 6.743042 7.634646 2.495070 7.722115 8.592737 8.716415 7.368208 8.918775 1.330916 8.700009 9.392035 0.000000 4.060264 1.447614 7.147950 6.594723 5.090467 7.341680 6.643219 4.298869 5.250747 4.856566 7.280603 6.167064 8.617427 2.894100 3.658615 2.417537 8.526719 6.587550 9.405547 8.819651 7.948560 10.581426 0.000000 5.136976 6.058481 2.181200 1.126990 2.139272 2.188116 2.868636 3.161394 3.589418 2.856782 2.695283 2.969786 2.669194 4.367712 4.127939 4.733460 3.736716 4.110781 4.136124 4.703016 4.850417 5.109861 7.048124 0.000000 6.103385 7.406882 2.691327 2.195876 3.460387 1.107889 4.150606 4.583253 4.864910 3.920095 2.172777 3.428255 2.663111 5.816349 5.287199 6.092394 2.662144 4.577621 3.733839 4.045719 4.823128 4.775718 8.413288 2.575054 0.000000 5.132502 6.223131 2.737150 2.188579 2.737880 1.112620 4.033885 3.706495 4.184189 3.115420 2.154204 2.990872 3.487601 4.748998 4.277781 4.970156 3.098360 4.269648 4.330473 4.343409 4.814081 5.590795 7.146517 3.112799 1.765563 0.000000 7.497317 7.114409 2.129562 3.425957 3.909374 4.603212 1.112262 3.467256 2.177617 5.331382 5.870346 6.155343 2.621159 4.652796 6.144857 5.853808 7.020632 7.489020 2.632237 8.215341 8.415449 3.428734 7.410272 3.820233 4.764848 4.723104 0.000000 6.507689 6.314588 2.186968 2.745747 3.102675 4.231010 1.111687 2.867519 2.182833 4.400573 5.166776 5.216336 2.808333 4.036225 5.214241 5.053469 6.340556 6.412771 3.613123 7.358943 7.384907 4.386138 6.810004 2.696542 4.545752 4.689243 1.786553 0.000000 6.075017 5.314156 2.759585 3.457206 3.068497 4.415188 2.174331 2.130086 1.114142 4.310365 5.490114 5.447023 4.077100 2.936477 4.734296 4.171808 6.810421 6.757226 4.293374 7.890151 7.866150 5.424190 5.454214 4.296874 5.026594 4.102281 2.455530 3.094509 0.000000 6.179049 5.070622 3.428339 3.938001 3.378183 5.278497 2.172260 2.165660 1.107060 4.586958 6.157710 5.865471 4.619665 2.681062 4.827497 4.039839 7.518417 7.048787 5.025403 8.468250 8.261453 5.955559 5.099367 4.388728 5.914506 5.284003 2.537685 2.470587 1.777442 0.000000 7.363424 8.240553 2.141439 2.592631 4.083953 2.571762 3.415744 4.855714 4.601708 4.999118 3.818013 4.859067 1.119244 6.247350 6.337437 6.860742 4.369325 6.070800 2.134999 5.697006 6.423875 3.003689 9.075696 2.751000 1.847637 3.103036 3.695678 3.746172 4.816918 5.520072 0.000000 7.670359 8.196091 2.192022 2.884829 4.197590 3.678109 2.683426 4.669058 4.160450 5.309380 4.780482 5.470139 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2.167480 4.668768 6.344016 4.881657 4.176254 4.709080 6.878660 5.180013 6.609627 2.792434 3.441118 2.174916 7.244699 5.174666 2.796344 4.157146 3.907313 1.090880 8.656655 3.435794 2.170931 9.770443 6.122107 4.758822 5.552510 5.093281 7.971254 6.736766 7.175242 7.222500 7.026349 7.348766 6.197940 5.004342 0.000000 8.760374 8.917475 2.735588 4.058763 5.130967 4.358666 3.369181 5.250147 4.335269 6.384237 5.859246 6.721061 2.212207 6.571676 7.492394 7.563621 6.636265 8.101447 1.099963 8.030801 8.671678 2.134068 9.409430 4.641579 3.994844 4.275691 2.899120 4.186531 4.025194 5.106194 2.599952 3.121310 6.949384 6.311164 8.849470 0.000000 6.190319 8.607686 7.082502 5.815774 6.243209 4.733997 8.260862 7.639038 8.642055 5.438806 3.449357 3.950843 7.227888 8.299510 6.347810 7.732314 2.181464 3.444340 8.532782 1.095912 2.183572 9.566049 10.026405 5.585623 4.742274 5.288416 9.135180 8.257993 9.011680 9.563570 6.425332 7.388075 9.392082 2.512975 4.343258 8.729328 0.000000 4.543086 7.120081 7.575523 6.108451 5.945869 5.444199 8.435077 7.193698 8.483545 4.734142 3.926478 3.452736 8.107433 7.458835 5.146019 6.557953 3.435114 2.171927 9.538708 2.179952 1.095872 10.617217 8.580793 5.840765 5.913907 5.946870 9.463871 8.298125 8.988592 9.236154 7.578731 8.182454 8.526546 4.345343 2.494634 9.763134 2.518704 0.000000 0.996363 1.999273 6.904972 5.764349 4.390692 5.983921 6.985446 4.588657 6.076412 3.262199 5.298892 3.947830 8.206591 3.766983 1.947228 2.370166 6.252711 3.817117 9.384097 6.168839 5.070324 10.532057 3.386735 6.029103 7.059580 5.930173 8.022622 7.008426 6.487763 6.411304 8.298570 8.464135 4.467399 7.274982 3.052561 9.386605 7.143115 5.388162 0.000000 10.784487 10.802855 4.534715 5.904256 7.039008 6.448147 4.653664 7.032427 5.869432 8.363373 7.855148 8.703826 3.545076 8.342727 9.472702 9.454699 8.525359 10.030835 2.144263 9.876689 10.554293 1.095734 11.178267 6.133761 5.947246 6.599106 3.804162 5.087668 5.749404 6.306426 4.091962 3.772040 8.579789 8.122187 10.761105 2.485485 10.497590 11.615431 11.402876 0.000000 10.064773 10.260643 4.012220 5.164951 6.381235 5.899156 4.079613 6.530921 5.540353 7.637087 7.121665 7.894158 2.819238 7.876366 8.795816 8.891673 7.756738 9.120371 2.145930 9.004373 9.615282 1.097679 10.750715 5.066605 5.410991 6.348560 3.468693 4.122023 5.773957 5.944207 3.455774 2.486964 8.223803 7.441591 9.822312 3.119910 9.621676 10.624754 10.733124 1.867962 0.000000 4.617538 2.125085 7.138472 6.693774 5.229673 7.634420 6.404158 4.288488 5.085078 5.182370 7.674377 6.569906 8.548130 2.921797 4.098812 2.785613 8.981052 7.067076 9.341258 9.343859 8.472738 10.225038 1.106802 7.039203 8.671675 7.504729 7.141340 6.388875 5.492269 4.695486 9.124317 8.720063 2.438031 9.840641 6.506854 9.352270 10.420836 8.998167 4.039878 10.924130 10.414759 0.000000 4.444789 2.052122 8.275122 7.657805 6.126115 8.319501 7.769383 5.411277 6.413651 5.730567 8.156868 6.956665 9.729551 4.002120 4.410439 3.343825 9.360656 7.222087 10.573514 9.552004 8.565530 11.574897 1.099917 8.075470 9.409142 8.071779 8.562876 7.853858 6.667119 6.214317 10.164834 10.002139 3.744598 10.279712 6.533039 10.481564 10.584534 8.956025 3.593437 12.275818 11.836621 1.805170 0.000000 4.577292 2.125724 7.052042 6.665894 5.196814 7.352180 6.525986 4.264475 5.061489 5.140181 7.487618 6.503482 8.533199 2.907993 4.066134 2.767495 8.789824 7.103402 9.210899 9.234071 8.469400 10.222304 1.106869 7.266516 8.403741 6.967451 7.216920 6.809041 5.117995 4.906894 9.017614 8.930238 2.445278 9.587896 6.658443 9.013203 10.300315 9.055819 3.984633 10.838318 10.593584 1.810119 1.806254 0.000000 0.3062756 0.2113065 0.1279270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14209 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.242046770593 -978.353596283163 -0.111549512570 -978.540462821936 -0.186866538773 -978.558266057547 -0.017803235611 -978.584090602660 -0.025824545113 -978.585993904810 -0.001903302150 -978.586075732554 -0.000081827744 -978.586101466414 -0.000025733860 -978.585940191415 0.000161274999 -978.585939695042 0.000000496373 -978.585940791094 -0.000001096052 -978.585940970065 -0.000000178971 -978.585941012644 -0.000000042579 -978.585941014261 -0.000000001617 -978.585941014447 -0.000000000186 -978.585941014498 -0.000000000051 -978.585941014495 0.000000000003 -978.585941014 17 9.744472683976e+02 -6.062601284210e+03 2.217821238571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43652778e-01 1.37043343e+00 1.28248550e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025963832 0.002671725 -0.002683267 -0.011893670 -0.001502824 -0.000839165 -0.001813120 -0.004409118 0.016796392 0.009858261 0.001574001 -0.009189729 0.003911010 -0.003627509 -0.000120241 0.004265291 0.003470998 -0.003373904 0.004559584 0.002485362 -0.011936170 0.001722454 0.006459095 0.001246857 0.009714628 0.005814656 -0.003387093 0.005055148 -0.001937663 -0.000208200 0.007028707 -0.001379429 -0.001184505 0.002203316 0.007918033 0.001095184 -0.010419885 -0.002925906 -0.011370148 0.003211296 -0.000243783 -0.000559270 0.009526971 0.006883794 0.002646707 -0.003154793 -0.017144847 0.000528118 0.001140747 -0.002735721 -0.000482465 -0.014958040 -0.002179843 0.006965230 -0.016452400 0.000244548 0.000314004 0.000893564 -0.012404809 -0.003092981 -0.007619422 -0.001758951 0.003205241 0.024742779 0.001978457 0.001782810 -0.013532961 -0.004647042 0.002763515 0.002081997 -0.000840970 -0.002828246 -0.005290966 -0.001710930 0.001154959 0.000612381 0.003879003 0.003538383 -0.003106245 -0.002944696 0.000306324 -0.001410241 -0.003040587 0.003769810 0.002528782 -0.001266011 0.003378597 -0.001040627 0.000014766 0.000946974 0.000166606 0.007958927 0.002722789 0.000312529 0.001171440 0.002443543 0.001223665 0.006394992 0.000004540 0.005519084 -0.001874184 -0.001677193 0.003273594 -0.001588984 -0.001676165 0.000514860 0.000607897 -0.003317055 -0.000312949 -0.005597532 -0.000465369 -0.004250051 -0.002761317 0.001685480 0.006226451 -0.000341886 0.001076754 0.007022360 0.004893941 -0.009167166 -0.002563156 -0.006302343 0.012461607 0.002989225 0.007109642 0.003709217 -0.000175760 0.008936690 -0.001063693 0.003652828 0.004698917 -0.005921007 0.025963832 0.006298241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.598058368337 -978.598082865356 -0.000024497019 -978.598082492641 0.000000372715 -978.598083038664 -0.000000546023 -978.598083045448 -0.000000006785 -978.598083051627 -0.000000006179 -978.598083051894 -0.000000000267 -978.598083051930 -0.000000000035 -978.598083051900 0.000000000029 -978.598083052 9 9.736473696621e+02 -6.030373112295e+03 2.202091800879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806988 -18.782154 -13.988593 -9.962279 -9.962172 -9.959645 -9.929419 -9.920924 -9.912855 -9.911802 -9.906280 -9.905563 -9.905016 -9.904837 -9.903802 -9.903454 -9.894762 -9.894232 -9.893441 -9.892698 -9.891682 -9.891369 -9.886167 -0.986641 -0.954320 -0.845137 -0.787132 -0.765863 -0.722710 -0.716780 -0.694171 -0.690625 -0.667044 -0.653132 -0.648325 -0.618429 -0.601162 -0.568581 -0.560007 -0.549147 -0.525594 -0.506393 -0.499714 -0.493713 -0.485295 -0.462167 -0.445556 -0.442264 -0.430198 -0.423258 -0.417677 -0.401827 -0.398899 -0.394111 -0.390657 -0.386824 -0.384430 -0.377396 -0.367629 -0.358986 -0.354456 -0.344251 -0.341936 -0.331974 -0.328037 -0.321558 -0.314662 -0.313139 -0.305806 -0.302070 -0.299909 -0.289904 -0.282778 -0.273796 -0.267050 -0.264144 -0.233535 -0.227477 -0.208165 -0.187291 -0.175734 -0.164935 -0.054270 -0.028503 -0.022715 -0.013973 0.004646 0.018500 0.078384 0.087221 0.088974 0.094619 0.097642 0.102367 0.108527 0.110101 0.117145 0.122933 0.128816 0.134595 0.137325 0.143002 0.146568 0.149283 0.152619 0.154157 0.157962 0.158613 0.166004 0.176142 0.176734 0.178737 0.183500 0.187358 0.196826 0.198158 0.204139 0.208645 0.214764 0.218087 0.222692 0.237214 0.239250 0.244882 0.246664 0.255468 0.261994 0.264896 0.273414 0.283407 0.286871 0.288403 0.292302 0.298072 0.303913 0.306177 0.311076 0.315947 0.318897 0.327021 0.331229 0.336866 0.338864 0.347691 0.357992 0.362993 0.369722 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13229 0.85945 0.94571 0.90588 0.98361 1.16993 1.30425 0.23364 0.39012 0.52824 1.13227 0.85948 0.93447 0.90624 1.10721 1.00753 1.32785 0.34626 0.21877 0.49719 1.15942 0.83078 0.82746 0.81135 0.88813 0.91323 1.19948 0.07030 0.05759 0.38695 1.17435 0.81395 0.72357 0.63131 0.81488 0.87251 0.90720 0.01063 0.05289 0.15260 1.17433 0.81367 0.74372 0.47915 0.89092 0.91281 0.79162 -0.05015 -0.03124 0.21633 1.17424 0.81405 0.72121 0.69070 0.89009 0.89692 0.89733 0.16827 0.23194 0.17422 1.17431 0.81416 0.72905 0.64598 0.93357 0.81470 0.88743 0.16510 0.04809 0.18053 1.17433 0.81378 0.74593 0.43875 0.90172 0.91251 0.78594 -0.11519 -0.28481 0.20209 1.17423 0.81413 0.72243 0.65669 0.86701 0.89830 0.92264 0.11240 0.18482 0.21912 1.17427 0.81376 0.74176 0.50004 0.90838 0.90606 0.81024 -0.14409 -0.09142 0.24711 1.17438 0.81375 0.75307 0.41989 0.88149 0.92158 0.78046 -0.10710 -0.12820 0.11211 1.17433 0.81376 0.74792 0.48939 0.91092 0.89403 0.80303 -0.05156 -0.07310 0.14671 1.17431 0.81413 0.73389 0.66053 0.83121 0.89067 0.92322 0.06032 0.14226 0.18302 1.17427 0.81397 0.74005 0.57580 0.90436 0.93472 0.81430 0.15435 0.20441 0.29443 1.17434 0.81379 0.75938 0.39298 0.79906 0.91354 0.84437 0.01130 0.13768 0.21284 1.17436 0.81389 0.76338 0.32110 0.81404 0.88725 0.85884 -0.00254 -0.08092 0.22420 1.17437 0.81399 0.74961 0.56337 0.90879 0.91864 0.79219 0.18612 0.09273 0.25767 1.17438 0.81396 0.75390 0.56368 0.91695 0.92711 0.76977 0.18054 0.02007 0.23482 1.17451 0.81407 0.76443 0.44560 0.89703 0.75278 0.91419 -0.01124 0.21395 0.09953 1.17441 0.81414 0.75445 0.53090 0.89066 0.93519 0.77794 0.00850 0.14848 0.20913 1.17440 0.81412 0.75205 0.53821 0.90417 0.92058 0.78384 0.12572 0.02836 0.22558 1.17445 0.81430 0.75468 0.58927 0.92117 0.77034 0.91775 0.15271 0.28313 0.21072 1.17436 0.81431 0.74895 0.68469 0.98139 0.68036 0.96991 0.22244 0.05479 0.18759 0.50850 0.28172 0.51700 0.26663 0.50725 0.24646 0.51557 0.25016 0.51131 0.29710 0.51048 0.25441 0.51304 0.28009 0.51447 0.27619 0.51050 0.29384 0.51521 0.23558 0.51721 0.24927 0.51223 0.19834 0.51316 0.24514 0.51660 0.25980 0.51662 0.25942 0.46818 0.14501 0.51282 0.27043 0.51257 0.26834 0.51166 0.26220 0.51277 0.24517 0.51140 0.26161 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.453123 -0.337256 -0.144696 -0.153891 0.058849 -0.658968 -0.392936 0.424961 -0.571768 0.133884 0.378569 0.144583 -0.413556 -0.610662 -0.059281 0.226402 -0.457480 -0.355185 -0.064851 -0.243790 -0.267039 -0.588506 -0.518795 0.209779 0.216368 0.246287 0.234272 0.191592 0.235110 0.206864 0.209339 0.195663 0.249207 0.233517 0.289429 0.241695 0.223604 0.223959 0.386813 0.216751 0.219095 0.226144 0.242065 0.226983 0.00000 7.54219441e-02 1.41186209e+00 1.98471827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1917 3.5886 0.5045 3.6289 -125.6257 -112.9690 -138.5317 -11.6980 -0.0126 0.7384 0.0831 12.7398 -12.8229 -11.6980 -0.0126 0.7384 -49.0769 68.0308 -43.2300 -66.5684 50.3757 -1.2148 6.7181 9.9689 -15.7379 5.4169 -5941.5971 -3867.2579 -314.7732 -3.5178 27.0166 -129.9635 -63.6956 44.9355 -107.5376 -1599.9517 -1089.9081 -844.8041 -78.3107 -26.3989 13.3187 0 -978.5980831 4.54E-9 3.204E-5 0.0617786,9.4717309,-9.5335095,-8.6971794,-0.0093363,0.5490084 C01 [X(C20H21N1O2)] 0.0754219 1.4118621 0.1984718 @ -0.000076539 -0.000030557 -0.000004272 -0.000053207 0.000013809 -0.000096047 -0.000041143 0.000014379 -0.000085383 -0.000052152 -0.000059488 -0.000007179 -0.000001677 -0.000008522 0.000000286 0.000065869 0.000055008 -0.000019790 -0.000014956 0.000093311 -0.000007442 -0.000055151 0.000062964 -0.000016710 0.000041023 0.000008366 -0.000010335 0.000050278 0.000033247 0.000014160 0.000018360 -0.000028329 0.000013336 -0.000030961 0.000008843 0.000003901 0.000054755 -0.000131707 -0.000024924 -0.000000724 -0.000045915 -0.000024839 0.000078348 -0.000009697 0.000043784 0.000056498 0.000014519 0.000043437 -0.000054610 0.000015267 0.000026194 -0.000020093 -0.000048459 0.000012741 -0.000020169 0.000014532 0.000053726 0.000010658 -0.000010364 -0.000003180 0.000030271 0.000036110 -0.000000060 0.000055918 -0.000017161 -0.000015053 -0.000007029 0.000000530 0.000043474 0.000006658 0.000012362 0.000001293 0.000028497 -0.000011331 0.000020094 -0.000012064 0.000000798 0.000022540 -0.000007318 -0.000013952 -0.000000883 -0.000001585 -0.000005505 0.000019536 -0.000004432 -0.000015969 0.000007269 -0.000007090 -0.000009028 -0.000000286 -0.000025625 0.000001296 -0.000019354 -0.000003893 0.000023464 0.000029893 0.000000286 0.000008565 -0.000002116 0.000014323 0.000001019 0.000005310 0.000009584 0.000003375 0.000002054 -0.000001113 0.000008568 -0.000024774 0.000001858 0.000010021 0.000007487 -0.000004898 0.000006790 0.000013964 -0.000002028 0.000030376 0.000010070 -0.000032301 -0.000015596 -0.000030514 -0.000033639 0.000002880 -0.000001912 0.000030081 0.000003424 0.000002824 0.000008568 -0.000023773 0.000001724 0.000002564 0.000001531 -0.000004040 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216076 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32325.inp" -scrdir="/scratch/" chk=000216076-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216076 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000593 0.000107 0.026881 0.009715 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.938024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1876.0358258839 272 636 272 82 82 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 44 44 44 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606147 0.000000 6.252972 6.546322 0.000000 5.008928 5.753631 1.490294 0.000000 3.755305 4.220910 2.523633 1.535660 0.000000 5.130732 6.351424 2.522026 1.547903 2.483740 0.000000 6.486222 6.250469 1.484827 2.466701 2.837484 3.830958 0.000000 4.231553 3.776848 2.876861 2.574799 1.411377 3.695924 2.515360 0.000000 5.750458 5.052162 2.470654 2.986391 2.542848 4.247086 1.532476 1.519366 0.000000 2.469346 3.688837 3.831339 2.539891 1.440714 2.858805 4.262861 2.484271 3.875818 0.000000 4.344984 6.118422 3.834267 2.498031 2.905471 1.517969 4.959583 4.295520 5.220934 2.503199 0.000000 2.975001 4.910738 4.338468 2.873296 2.529408 2.536879 5.124675 3.832710 5.069174 1.489258 1.430772 0.000000 7.480375 7.972357 1.488956 2.476677 3.843604 3.099184 2.445331 4.327350 3.788974 5.013479 4.399220 5.201400 0.000000 3.708842 2.513081 4.293513 3.874393 2.452777 4.829189 3.809854 1.419522 2.540205 2.868563 5.150484 4.356263 5.746489 0.000000 1.403988 2.360023 4.964215 3.834954 2.445482 4.217423 5.108308 2.829473 4.348762 1.417300 3.789488 2.553807 6.262798 2.457648 0.000000 2.412988 1.415526 5.140986 4.347809 2.812718 5.024927 4.920184 2.432919 3.822077 2.468354 4.938278 3.851948 6.560104 1.399212 1.423447 0.000000 5.270755 7.325969 4.944230 3.726162 4.307888 2.553962 6.175650 5.703692 6.578667 3.805593 1.411716 2.462151 5.189342 6.542602 4.983531 6.233774 0.000000 2.842083 5.255684 5.720466 4.236835 3.828521 3.836864 6.452016 5.032286 6.360910 2.565275 2.452350 1.422771 6.498304 5.306521 3.081136 4.497176 2.816474 0.000000 8.721230 8.954174 2.488528 3.804895 5.011012 4.315012 3.032594 5.206394 4.300590 6.281099 5.734411 6.574555 1.515101 6.586169 7.447240 7.568352 6.486140 7.914277 0.000000 5.196954 7.556003 6.193144 4.859207 5.178507 3.855180 7.313122 6.566578 7.614381 4.343062 2.458145 2.854935 6.491936 7.205000 5.272013 6.647416 1.413223 2.449456 7.842105 0.000000 4.133085 6.629608 6.511004 5.055496 4.977004 4.348422 7.422534 6.276649 7.512262 3.851139 2.830633 2.465217 7.049645 6.667914 4.475972 5.895598 2.438769 1.410906 8.466286 1.413074 0.000000 9.882123 10.020353 3.649973 4.952377 6.146160 5.565613 3.845228 6.245748 5.193830 7.442568 6.919655 7.743649 2.548926 7.598012 8.589957 8.648585 7.602366 9.044418 1.356257 8.925115 9.567637 0.000000 4.065103 1.461916 7.218553 6.672831 5.154664 7.413899 6.679925 4.348335 5.314760 4.922956 7.376540 6.251208 8.674711 2.931057 3.710953 2.462285 8.645729 6.693899 9.491586 8.963669 8.076905 10.481667 0.000000 5.227775 6.147448 2.150424 1.125653 2.154083 2.165726 2.869363 3.204641 3.625849 2.868012 2.651340 2.958726 2.655496 4.416170 4.162673 4.782955 3.681089 4.122013 4.137595 4.674469 4.845319 5.092302 7.121474 0.000000 6.182652 7.446439 2.752966 2.206637 3.466978 1.103685 4.200865 4.605406 4.908101 3.924085 2.155660 3.431546 2.767335 5.830450 5.304208 6.106489 2.647605 4.592608 3.898803 4.050129 4.837338 5.083602 8.487857 2.568404 0.000000 5.164368 6.191260 2.790303 2.163340 2.686345 1.108800 4.045171 3.661024 4.180659 3.075738 2.182120 2.992458 3.566686 4.690540 4.244908 4.918015 3.173372 4.294192 4.505246 4.424849 4.870131 5.839342 7.175606 3.075820 1.781496 0.000000 7.553793 7.172443 2.107556 3.404286 3.903454 4.620077 1.104244 3.471942 2.178345 5.338936 5.877363 6.165930 2.569894 4.677650 6.165708 5.885289 7.024770 7.513052 2.571058 8.230296 8.434748 3.142017 7.464095 3.792439 4.810035 4.754050 0.000000 6.498671 6.326481 2.160956 2.721108 3.058315 4.225644 1.120956 2.846648 2.183781 4.351421 5.127457 5.168388 2.806523 4.024532 5.171938 5.032586 6.296118 6.375089 3.602361 7.319029 7.343251 4.185487 6.791559 2.678825 4.585235 4.673446 1.792737 0.000000 6.199547 5.420979 2.763271 3.472768 3.113862 4.449076 2.157477 2.162796 1.107997 4.389728 5.563410 5.537509 4.041885 2.998714 4.830456 4.262836 6.895279 6.876322 4.267661 8.004769 7.988676 5.227751 5.585194 4.318922 5.061490 4.119812 2.444651 3.086160 0.000000 6.216474 5.121636 3.430021 3.952261 3.387385 5.298399 2.174552 2.168792 1.107425 4.605909 6.185556 5.894444 4.606558 2.703636 4.849171 4.070443 7.552371 7.099478 5.001528 8.521146 8.314601 5.692940 5.126910 4.419388 5.957016 5.274807 2.550925 2.472541 1.783138 0.000000 7.493706 8.310377 2.114247 2.595849 4.100017 2.640114 3.388217 4.860362 4.579864 5.047253 3.885657 4.931429 1.106056 6.260536 6.394830 6.899229 4.442511 6.163066 2.135628 5.785243 6.520652 3.169422 9.146227 2.753150 1.967259 3.182635 3.628114 3.739196 4.764367 5.498162 0.000000 7.729255 8.245820 2.171535 2.868766 4.188767 3.703469 2.686717 4.677957 4.166573 5.302784 4.764108 5.458396 1.119617 6.061438 6.537909 6.850086 5.488650 6.648236 2.168341 6.677869 7.177732 2.679164 8.955991 2.599981 3.387881 4.381465 2.827908 2.586076 4.651108 4.814536 1.784890 0.000000 4.590858 2.816184 4.910949 4.749631 3.439660 5.777220 4.168703 2.177052 2.731648 3.963496 6.210139 5.450856 6.344767 1.094988 3.456459 2.178897 7.610387 6.384589 7.004621 8.298071 7.754649 7.924069 2.649651 5.300654 6.733711 5.572659 4.856640 4.407442 3.054967 2.508153 6.975058 6.653073 0.000000 6.303471 8.249983 5.043558 4.066468 4.931000 2.754416 6.401246 6.289691 6.969652 4.670985 2.168602 3.451216 5.018227 7.261761 5.922065 7.096509 1.097042 3.913494 6.185191 2.179109 3.434966 7.254313 9.520549 4.055223 2.404558 3.327159 7.124968 6.591217 7.200488 7.988010 4.105654 5.371126 8.295127 0.000000 2.167480 4.668768 6.344015 4.881657 4.176254 4.709079 6.878660 5.180012 6.609627 2.792434 3.441118 2.174916 7.244698 5.174665 2.796344 4.157146 3.907313 1.090880 8.656654 3.435795 2.170931 9.770443 6.122107 4.758822 5.552509 5.093281 7.971253 6.736765 7.175241 7.222500 7.026349 7.348766 6.197939 5.004341 0.000000 8.760374 8.917475 2.735588 4.058762 5.130966 4.358665 3.369180 5.250146 4.335269 6.384236 5.859245 6.721061 2.212206 6.571675 7.492393 7.563621 6.636265 8.101447 1.099963 8.030801 8.671678 2.134068 9.409430 4.641578 3.994843 4.275690 2.899120 4.186531 4.025194 5.106194 2.599951 3.121310 6.949384 6.311163 8.849469 0.000000 6.190318 8.607685 7.082502 5.815774 6.243208 4.733996 8.260862 7.639037 8.642055 5.438806 3.449357 3.950842 7.227888 8.299510 6.347810 7.732314 2.181464 3.444340 8.532782 1.095912 2.183572 9.566049 10.026405 5.585623 4.742274 5.288416 9.135180 8.257993 9.011679 9.563571 6.425332 7.388074 9.392082 2.512975 4.343258 8.729327 0.000000 4.543086 7.120081 7.575523 6.108451 5.945869 5.444199 8.435077 7.193697 8.483544 4.734142 3.926478 3.452736 8.107433 7.458835 5.146018 6.557953 3.435114 2.171926 9.538708 2.179952 1.095871 10.617217 8.580792 5.840765 5.913907 5.946870 9.463871 8.298124 8.988591 9.236154 7.578732 8.182454 8.526546 4.345343 2.494634 9.763133 2.518704 0.000000 0.996363 1.999274 6.904972 5.764350 4.390693 5.983922 6.985447 4.588657 6.076413 3.262199 5.298892 3.947830 8.206591 3.766984 1.947229 2.370166 6.252711 3.817117 9.384097 6.168839 5.070324 10.532057 3.386735 6.029103 7.059580 5.930173 8.022623 7.008426 6.487763 6.411305 8.298570 8.464136 4.467399 7.274982 3.052561 9.386604 7.143115 5.388161 0.000000 10.784487 10.802854 4.534715 5.904255 7.039007 6.448147 4.653664 7.032427 5.869432 8.363372 7.855148 8.703825 3.545076 8.342726 9.472702 9.454699 8.525359 10.030835 2.144263 9.876689 10.554293 1.095733 11.178266 6.133761 5.947246 6.599106 3.804162 5.087668 5.749403 6.306426 4.091961 3.772040 8.579790 8.122187 10.761105 2.485485 10.497590 11.615431 11.402876 0.000000 10.064772 10.260642 4.012219 5.164950 6.381234 5.899156 4.079612 6.530920 5.540352 7.637086 7.121664 7.894158 2.819238 7.876365 8.795816 8.891672 7.756737 9.120370 2.145930 9.004373 9.615282 1.097678 10.750715 5.066605 5.410990 6.348559 3.468693 4.122022 5.773956 5.944206 3.455774 2.486964 8.223803 7.441591 9.822311 3.119910 9.621676 10.624753 10.733124 1.867962 0.000000 4.617538 2.125086 7.138472 6.693774 5.229674 7.634421 6.404158 4.288487 5.085078 5.182370 7.674377 6.569906 8.548130 2.921797 4.098812 2.785613 8.981053 7.067076 9.341258 9.343859 8.472738 10.225038 1.106803 7.039203 8.671675 7.504729 7.141340 6.388875 5.492269 4.695486 9.124317 8.720063 2.438031 9.840640 6.506854 9.352269 10.420836 8.998167 4.039879 10.924130 10.414759 0.000000 4.444789 2.052122 8.275122 7.657805 6.126116 8.319501 7.769383 5.411277 6.413652 5.730567 8.156868 6.956665 9.729551 4.002121 4.410439 3.343825 9.360657 7.222087 10.573514 9.552004 8.565530 11.574898 1.099917 8.075470 9.409142 8.071779 8.562876 7.853858 6.667119 6.214318 10.164835 10.002139 3.744598 10.279712 6.533039 10.481564 10.584534 8.956025 3.593437 12.275817 11.836621 1.805170 0.000000 4.577292 2.125724 7.052042 6.665894 5.196814 7.352180 6.525986 4.264475 5.061489 5.140181 7.487618 6.503482 8.533199 2.907994 4.066135 2.767495 8.789824 7.103402 9.210899 9.234072 8.469400 10.222305 1.106870 7.266516 8.403741 6.967452 7.216920 6.809041 5.117995 4.906895 9.017614 8.930238 2.445278 9.587896 6.658443 9.013202 10.300315 9.055819 3.984633 10.838318 10.593583 1.810120 1.806254 0.000000 C20H21NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,21,17,18,9,13,7,6,14,11,8,12,4,16,5,10,15,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:44OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s8;s1s10;s2s14s15;s11;s12;s13;s17;s18s20;s19;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s14;s17;s18;s19;s20;s21;s1;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062756 0.2113065 0.1279270 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= 16290 NPrTT= 83167 LenC2= 14209 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.277799251343 -978.378365132629 -0.100565881286 -978.552201947969 -0.173836815340 -978.573756522832 -0.021554574863 -978.595649417099 -0.021892894267 -978.597799329202 -0.002149912103 -978.597882796073 -0.000083466871 -978.597907154219 -0.000024358146 -978.598104530603 -0.000197376384 -978.598103588134 0.000000942469 -978.598105226068 -0.000001637934 -978.598105364645 -0.000000138577 -978.598105408358 -0.000000043713 -978.598105410102 -0.000000001744 -978.598105410283 -0.000000000181 -978.598105410295 -0.000000000012 -978.598105410268 0.000000000027 -978.598105410 17 9.736471277166e+02 -6.030372678107e+03 2.202091619096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448807. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.25D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.92D+02 2.26D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 6.93D-01 7.32D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.07D-04 1.10D-03. 81 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.56D-08 1.31D-05. 9 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.03D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.76D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.648 -0.502 296.994 4.741 -2.424 128.019 511.178 -4.299 540.517 19.277 -6.148 229.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5128.800S 2017-11-23T01:43:56.000+01:00 -18.80699 -18.78216 -13.98861 -9.96227 -9.96218 -9.95964 -9.92942 -9.92093 -9.91286 -9.91180 -9.90628 -9.90557 -9.90502 -9.90485 -9.90381 -9.90345 -9.89476 -9.89423 -9.89345 -9.89269 -9.89168 -9.89137 -9.88617 -0.98664 -0.95432 -0.84515 -0.78713 -0.76586 -0.72271 -0.71678 -0.69417 -0.69063 -0.66704 -0.65313 -0.64832 -0.61843 -0.60116 -0.56858 -0.56001 -0.54915 -0.52560 -0.50639 -0.49971 -0.49372 -0.48529 -0.46217 -0.44556 -0.44227 -0.43020 -0.42325 -0.41768 -0.40183 -0.39890 -0.39411 -0.39066 -0.38682 -0.38443 -0.37740 -0.36763 -0.35899 -0.35446 -0.34425 -0.34194 -0.33197 -0.32804 -0.32156 -0.31466 -0.31314 -0.30581 -0.30207 -0.29991 -0.28991 -0.28278 -0.27380 -0.26705 -0.26414 -0.23353 -0.22748 -0.20816 -0.18729 -0.17573 -0.16494 -0.05427 -0.02850 -0.02272 -0.01397 0.00465 0.01850 0.07839 0.08722 0.08897 0.09462 0.09765 0.10236 0.10853 0.11010 0.11715 0.12294 0.12882 0.13459 0.13732 0.14300 0.14657 0.14928 0.15261 0.15417 0.15797 0.15862 0.16601 0.17614 0.17673 0.17873 0.18350 0.18735 0.19684 0.19816 0.20414 0.20865 0.21476 0.21809 0.22271 0.23721 0.23925 0.24488 0.24666 0.25548 0.26200 0.26490 0.27340 0.28340 0.28687 0.28841 0.29229 0.29807 0.30389 0.30619 0.31107 0.31594 0.31887 0.32703 0.33123 0.33687 0.33886 0.34770 0.35798 0.36300 0.36973 0.37150 0.37695 0.38168 0.38616 0.38883 0.39557 0.39831 0.40440 0.40638 0.40967 0.41293 0.42150 0.42415 0.43080 0.43812 0.44709 0.44933 0.45690 0.46278 0.47696 0.48078 0.48936 0.49848 0.50325 0.51135 0.51719 0.54029 0.54208 0.55434 0.56118 0.56672 0.57478 0.59290 0.59941 0.60497 0.61380 0.62517 0.63728 0.63837 0.65321 0.66688 0.67092 0.67729 0.70738 0.72699 0.73757 0.75627 0.77560 0.77824 0.78656 0.80600 0.82057 0.83369 0.84389 0.85113 0.87415 0.88048 0.90465 0.90972 0.93298 0.93919 0.94563 0.96254 0.96323 0.98717 0.99315 1.00320 1.01592 1.02664 1.03761 1.04193 1.05552 1.07545 1.08208 1.09167 1.11863 1.12164 1.12991 1.13310 1.15185 1.15628 1.17675 1.18238 1.19976 1.20698 1.20999 1.23586 1.25874 1.27625 1.28342 1.29783 1.32038 1.35495 1.36631 1.38725 1.40466 1.46404 1.48133 1.49580 1.67023 1.75575 1.80945 22.29733 22.42869 22.46526 22.50394 22.55172 22.56524 22.59864 22.61324 22.62466 22.65094 22.66246 22.67972 22.69445 22.70317 22.71380 22.73809 22.74625 22.77645 22.80923 22.84803 31.58684 41.53089 41.55695 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.453127 -0.337236 -0.144937 -0.153425 0.058680 -0.659153 -0.392681 0.424966 -0.571933 0.133864 0.378550 0.144705 -0.413504 -0.610514 -0.059264 0.226321 -0.457514 -0.355349 -0.064874 -0.243780 -0.267013 -0.588459 -0.518781 0.209658 0.216341 0.246318 0.234235 0.191537 0.235165 0.206883 0.209324 0.195702 0.249191 0.233524 0.289492 0.241711 0.223603 0.223943 0.386816 0.216755 0.219086 0.226130 0.242069 0.226976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.066312 -0.337236 -0.144937 0.056233 0.058680 -0.196494 0.033091 0.424966 -0.129885 0.133864 0.378550 0.144705 -0.008478 -0.361323 -0.059264 0.226321 -0.223990 -0.065857 0.176837 -0.020177 -0.043069 -0.152618 0.176394 0.00000 -1.11936178e-01 -1.41710689e+00 -1.31960558e-01 2.89647664e+02 -5.02165057e-01 2.96994242e+02 4.74051659e+00 -2.42415052e+00 1.28018502e+02 -7.7155 -0.0005 -0.0005 0.0004 2.1564 3.4296 35.0455 51.8037 56.0182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0369 51.7950 56.0131 64.4654 77.5001 98.3383 119.3196 138.2976 154.0233 191.9863 195.3291 221.0389 239.2602 257.8119 267.5905 278.6351 300.9748 332.1428 339.8250 353.6524 380.7462 399.2889 424.5129 436.7177 448.8560 463.9658 482.5935 516.9936 523.9779 534.7967 544.6299 586.9488 602.8392 628.3120 640.5763 656.1171 678.9224 715.7872 739.2643 748.8218 784.5256 786.7618 802.2144 828.5617 849.0949 857.5106 880.0241 909.1519 935.3262 937.9552 949.7882 951.7833 964.9261 988.9731 1000.6452 1012.1890 1018.3582 1035.5840 1046.1314 1077.6814 1086.1041 1092.4267 1117.7814 1127.9255 1130.6049 1145.3689 1156.1957 1160.9477 1164.8845 1176.8095 1196.0132 1209.2442 1222.3802 1230.8197 1244.5510 1257.3092 1270.1080 1275.6479 1280.5541 1294.3540 1302.5253 1316.7957 1324.2579 1342.4541 1352.8143 1376.3116 1383.2951 1402.1905 1427.1910 1431.6074 1442.1299 1446.7440 1449.5894 1455.8509 1460.3306 1461.9358 1464.4167 1477.7835 1478.7158 1497.9331 1579.7740 1604.7700 1610.3670 1618.5036 1657.6502 2790.7507 2847.5291 2861.9536 2966.0710 2974.4551 2978.7022 3021.4678 3027.9750 3045.3813 3053.1470 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