Gaussian 09 GINC-KIMIK2032 CBGUSER 000248867 EM64L-G09RevD.01 26-Jan-2018 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 390.19989999999973 0 1 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27528.inp" -scrdir="/scratch/" chk=000248867.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 000248867 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 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 26 26 26 27 28 28 28 29 29 29 16 17 14 22 15 23 18 27 22 23 24 27 16 19 20 19 25 37 20 21 24 25 25 47 48 15 16 30 17 31 32 18 33 34 35 21 36 24 26 28 38 39 40 29 41 42 43 44 45 46 1.4269 1.46 1.44 1.4017 1.449 1.3907 1.446 1.394 1.2003 1.2054 1.2 1.2081 1.4778 1.4009 1.4405 1.3984 1.4417 1.0179 1.3351 1.3976 1.4542 1.3076 1.4242 1.0251 1.0154 1.5453 1.5588 1.1158 1.5434 1.1206 1.1206 1.5339 1.1149 1.1078 1.1061 1.4156 1.0801 1.4748 1.4841 1.4846 1.1034 1.1023 1.1036 1.4803 1.1034 1.1025 1.1032 1.1099 1.1013 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 16 14 15 18 16 16 19 19 19 25 20 24 25 25 47 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 9 9 14 1 1 1 15 15 18 4 4 4 17 17 34 9 9 10 9 9 11 11 11 19 2 2 5 3 3 6 7 7 12 10 10 12 22 22 22 38 38 39 4 4 8 23 23 23 41 41 42 27 27 27 44 44 45 1 2 3 4 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 22 23 27 19 20 20 25 37 37 21 25 47 48 48 15 16 30 16 30 30 14 17 31 17 31 31 9 14 32 14 32 32 15 18 33 18 33 33 17 34 35 34 35 35 10 21 21 11 36 36 19 24 24 5 26 26 6 28 28 12 21 21 12 13 13 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 44 45 46 45 46 46 111.2741 118.2287 117.9201 117.4104 125.8224 128.7568 105.4129 113.7083 121.1864 123.1041 106.9267 124.9045 112.6316 115.1764 110.4317 114.4924 103.4745 108.6538 105.0409 110.5407 114.5813 106.5904 109.3398 109.0407 104.7873 112.8602 113.9024 107.4085 108.1394 106.0705 111.1115 110.4941 113.2918 107.1285 107.2556 103.628 114.4078 112.2647 111.3481 107.3832 103.0979 110.7052 111.3843 113.6869 110.0373 129.2507 106.9171 123.8096 111.1982 120.9983 127.792 109.5417 129.4354 121.0217 121.149 107.5845 131.2499 121.6367 108.1108 130.247 119.3176 128.7192 111.9597 124.4136 113.437 122.1165 110.8943 112.9782 110.5847 107.9719 106.6739 107.4678 120.3181 108.8333 130.8427 110.6618 112.7423 110.859 107.7026 106.8931 107.7372 109.1793 112.9698 111.4491 107.0162 107.384 108.6001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 27 27 27 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 25 25 37 37 19 19 37 37 21 21 20 20 25 25 24 24 47 47 48 48 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 31 31 31 1 1 1 15 15 15 33 33 33 9 9 10 10 11 11 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 27 27 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 20 20 21 21 24 24 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 9 14 32 15 18 33 15 16 30 5 26 14 17 31 6 28 17 34 35 8 29 1 14 32 1 14 32 10 21 10 21 11 36 11 36 9 21 9 21 12 13 12 13 9 36 19 24 7 21 10 13 10 12 10 12 3 17 31 3 17 31 3 17 31 1 9 32 1 9 32 1 9 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 11 24 11 24 7 12 7 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 -115.9696 4.0261 125.8555 -14.8679 108.3972 -133.728 -72.0865 174.1854 52.0202 -3.611 177.7116 159.4402 -87.8037 37.3236 3.8778 -176.8844 90.9229 -151.3595 -33.713 5.8928 -173.3129 -175.9349 65.9783 -60.6638 2.8939 -115.1929 118.1651 1.3355 179.6331 -177.7172 0.5804 -179.4859 -0.6249 -0.4709 178.3901 -178.5867 3.3736 -14.2043 167.756 -4.4582 173.4896 -168.4998 9.4479 0.1544 -178.6101 0.2246 -179.3835 177.5862 -3.0373 4.6216 -173.1551 -176.1447 1.8563 55.9842 -126.0147 -13.4859 -129.3372 106.1861 99.3164 -16.5349 -141.0116 -136.5814 107.5672 -16.9095 128.7053 -113.6512 11.4355 8.3198 125.9634 -108.9499 -113.1769 4.4667 129.5534 -94.6123 146.6555 18.5034 19.3175 -99.4148 132.4332 143.1298 24.3975 -103.7546 158.6662 46.4809 -78.5206 -82.6734 165.1413 40.1398 45.9417 -66.2437 168.7548 -0.5178 179.129 177.8956 -2.4576 0.7745 -178.5287 -178.7945 1.9023 115.1371 -6.2357 -126.735 -63.3573 175.2698 54.7705 113.5864 -7.1074 -127.9865 -67.2637 172.0425 51.1633 96.9789 -21.9649 -144.5622 -82.1147 158.9415 36.3442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 18593 LenP2D= 56635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.19D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00165 0.00250 0.00369 0.00429 0.00700 0.00894 0.00994 0.01095 0.01125 0.01187 0.01235 0.01412 0.01566 0.01595 0.01649 0.01714 0.01815 0.01881 0.01891 0.02003 0.02441 0.02948 0.03183 0.03277 0.03511 0.03825 0.04006 0.04272 0.04521 0.04572 0.04926 0.05235 0.05482 0.05677 0.05820 0.05960 0.06162 0.06396 0.06747 0.07365 0.07414 0.07430 0.07478 0.07510 0.07702 0.07868 0.07994 0.08466 0.11074 0.11467 0.13851 0.14132 0.15089 0.15613 0.15756 0.15942 0.15990 0.16002 0.16004 0.16032 0.16047 0.16079 0.16318 0.16385 0.16549 0.16721 0.17377 0.18336 0.20392 0.21650 0.22488 0.23697 0.23768 0.24522 0.24608 0.24873 0.24958 0.25007 0.25010 0.25015 0.25070 0.25172 0.25221 0.25599 0.26471 0.26979 0.27532 0.28549 0.29920 0.31177 0.31551 0.31972 0.32069 0.32177 0.32663 0.32838 0.33086 0.33195 0.33269 0.33308 0.33355 0.33401 0.33450 0.33518 0.33559 0.33596 0.34045 0.34173 0.34385 0.34795 0.35448 0.35982 0.36066 0.36663 0.36721 0.37936 0.38703 0.38890 0.39534 0.40707 0.40914 0.43109 0.43472 0.44661 0.44826 0.45326 0.45502 0.45843 0.46084 0.47117 0.55551 0.58036 0.61725 0.88729 1.01321 1.02857 1.03884 RFO step: Lambda=-2.48447366D-07. 1 2 3 0.00140712 0.00000181 0.00000000 0.00000099 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.75572 2.83957 2.78607 2.69255 2.81253 2.66319 2.79930 2.66939 2.34766 2.36071 2.37730 2.36300 2.76559 2.62621 2.69088 2.62200 2.67358 1.93990 2.52690 2.66695 2.73312 2.49452 2.63145 1.92567 1.92509 2.91769 2.92606 2.08877 2.93847 2.07846 2.09960 2.90849 2.08648 2.07992 2.08687 2.65132 2.04985 2.79184 2.85120 2.85311 2.08903 2.08579 2.07682 2.84372 2.08817 2.07749 2.08310 2.08923 2.07992 2.07897 1.90086 2.02705 2.01643 2.03416 2.18625 2.25484 1.84075 1.99946 2.09697 2.14346 1.84707 2.14772 2.00306 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0.68600 0.73387 -1.26692 2.87134 -0.00500 3.11923 -3.13903 -0.01480 0.03278 -3.09860 -3.08712 0.06469 1.10563 -0.97488 -3.08345 -2.02836 2.17431 0.06574 1.87635 -0.22649 -2.36128 -1.25448 2.92588 0.79108 1.50615 -0.56413 -2.71353 -1.60937 2.60353 0.45413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.008531 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306092e-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 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 23 26 26 26 27 28 28 28 29 29 29 16 17 14 22 15 23 18 27 22 23 24 27 16 19 20 19 25 37 20 21 24 25 25 47 48 15 16 30 17 31 32 18 33 34 35 21 36 24 26 28 38 39 40 29 41 42 43 44 45 46 1.4583 1.5026 1.4743 1.4248 1.4883 1.4093 1.4813 1.4126 1.2423 1.2492 1.258 1.2504 1.4635 1.3897 1.424 1.3875 1.4148 1.0266 1.3372 1.4113 1.4463 1.32 1.3925 1.019 1.0187 1.544 1.5484 1.1053 1.555 1.0999 1.1111 1.5391 1.1041 1.1006 1.1043 1.403 1.0847 1.4774 1.5088 1.5098 1.1055 1.1038 1.099 1.5048 1.105 1.0994 1.1023 1.1056 1.1006 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 A85 A86 A87 16 14 15 18 16 16 19 19 19 25 20 24 25 25 47 2 2 2 15 15 16 3 3 3 14 14 17 1 1 1 9 9 14 1 1 1 15 15 18 4 4 4 17 17 34 9 9 10 9 9 11 11 11 19 2 2 5 3 3 6 7 7 12 10 10 12 22 22 22 38 38 39 4 4 8 23 23 23 41 41 42 27 27 27 44 44 45 1 2 3 4 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 22 23 27 19 20 20 25 37 37 21 25 47 48 48 15 16 30 16 30 30 14 17 31 17 31 31 9 14 32 14 32 32 15 18 33 18 33 33 17 34 35 34 35 35 10 21 21 11 36 36 19 24 24 5 26 26 6 28 28 12 21 21 12 13 13 38 39 40 39 40 40 8 29 29 41 42 43 42 43 43 44 45 46 45 46 46 108.9113 116.1415 115.5328 116.5487 125.263 129.1927 105.4669 114.5608 120.1474 122.8114 105.8291 123.0553 114.7669 121.2639 118.3179 116.3511 107.7039 109.5828 103.2035 108.9411 110.8753 106.7876 110.4027 109.9154 102.9403 113.5293 112.9295 108.2093 104.3311 110.9856 114.9077 109.1531 109.1789 106.5241 106.7353 108.0033 115.6567 110.4266 109.1528 109.2019 105.3254 110.1379 109.0801 112.3108 110.5379 128.3034 107.5581 124.1368 111.8785 121.3282 126.7744 109.2667 130.923 119.8011 121.6576 110.2236 128.1173 122.449 110.9612 126.5868 120.9163 125.6778 113.4036 124.8914 114.778 120.3126 110.3552 110.383 109.4777 107.9211 109.0083 109.666 122.3879 110.4998 127.0951 109.1045 111.4981 109.5699 109.0392 107.2927 110.2337 107.5911 111.3985 109.9292 108.3544 108.7156 110.7478 -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 = 0.0001|-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 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 17 17 17 16 16 16 22 22 22 14 14 23 23 23 15 15 27 27 27 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 25 25 37 37 19 19 37 37 21 21 20 20 25 25 24 24 47 47 48 48 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 31 31 31 1 1 1 15 15 15 33 33 33 9 9 10 10 11 11 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 16 16 16 17 17 17 14 14 14 22 22 15 15 15 23 23 18 18 18 27 27 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 20 20 21 21 24 24 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 9 14 32 15 18 33 15 16 30 5 26 14 17 31 6 28 17 34 35 8 29 1 14 32 1 14 32 10 21 10 21 11 36 11 36 9 21 9 21 12 13 12 13 9 36 19 24 7 21 10 13 10 12 10 12 3 17 31 3 17 31 3 17 31 1 9 32 1 9 32 1 9 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 11 24 11 24 7 12 7 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 -149.3148 -26.5192 90.9422 5.1714 129.2832 -113.4616 -71.3466 173.459 52.757 2.9346 -176.6526 166.2511 -82.54 42.6909 2.1127 -177.302 93.3058 -149.6709 -30.4657 4.3657 -174.2207 -169.1811 74.7118 -48.2931 7.143 -108.9641 128.0311 -3.2146 177.2448 179.7406 0.2 -176.9301 1.5914 -0.0436 178.4779 178.8569 -1.6723 -18.5124 160.9585 1.1167 179.5692 -160.9956 17.4569 -0.1294 -178.5527 0.2556 -178.6102 176.1617 -4.3615 2.0884 -176.284 -178.3513 0.1784 28.614 -152.8563 -34.9475 -151.2391 86.3459 82.7491 -33.5426 -155.9576 -159.3802 84.3281 -38.0869 161.1577 -80.533 42.4581 37.5516 155.8609 -81.1481 -78.9555 39.3538 162.3449 -95.4458 146.1486 21.5873 18.2355 -100.1701 135.2686 141.0529 22.6472 -101.914 158.4937 43.8733 -79.0282 -83.2176 162.162 39.2605 42.001 -72.6195 164.479 -0.2871 178.7253 -179.8516 -0.8392 1.9008 -177.5466 -176.8654 3.6872 63.3969 -55.8107 -176.6227 -116.1565 124.6359 3.8239 107.6711 -12.8242 -135.1354 -71.7137 167.791 45.4798 86.28 -32.3426 -155.4904 -92.2234 149.154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.412226 0.000000 3.184474 2.576755 0.000000 3.631485 5.641266 4.070477 0.000000 5.057196 2.268504 3.213496 5.976915 0.000000 4.604068 4.667778 2.268439 3.404675 4.442548 0.000000 6.939256 7.215328 9.047794 9.004770 8.168913 10.561685 0.000000 4.584230 5.249807 4.122182 2.258975 4.761660 3.372475 8.711828 0.000000 2.341306 3.361391 4.593553 5.152725 4.952947 6.245035 4.677083 5.358523 0.000000 4.514536 3.348890 5.650810 7.279202 4.672426 7.585122 4.151772 6.901101 2.529222 0.000000 4.129538 5.556398 6.722801 6.168405 6.832857 8.070511 3.116513 6.391480 2.290930 3.636680 0.000000 6.446130 5.723536 7.955584 8.916961 6.663676 9.724324 2.294205 8.418751 4.134781 2.432928 3.787074 0.000000 6.866352 4.944693 7.483299 9.468973 5.667072 9.414947 4.681006 8.750283 4.909862 2.395891 5.562943 2.391298 0.000000 2.418863 1.439967 2.401286 4.385152 2.715378 4.175153 6.681810 4.080310 2.504651 3.415973 4.616536 5.604063 5.414718 0.000000 2.416767 2.511286 1.448960 3.188110 3.144320 2.714488 7.918399 3.098014 3.571412 4.942921 5.518307 7.060640 6.946104 1.545325 0.000000 1.426898 2.355728 3.233862 4.597045 4.207817 5.068674 6.103696 4.934972 1.477808 3.152833 3.722859 5.259582 5.465298 1.558813 2.463365 0.000000 1.459959 3.585447 2.441866 2.401892 4.648963 3.289386 7.844178 3.361242 3.357595 5.381133 5.047124 7.347162 7.635225 2.446942 1.543383 2.383111 0.000000 2.410996 4.745413 3.751142 1.446006 5.458891 3.936906 7.667356 2.683004 3.738258 5.972227 4.783110 7.574138 8.232670 3.388171 2.586776 3.325841 1.533895 0.000000 3.695012 3.681609 5.508808 6.382783 5.097703 7.268352 3.653959 6.244258 1.400918 1.398364 2.298026 2.751881 3.643962 3.199229 4.554873 2.563175 4.644932 4.998392 0.000000 2.817249 4.724285 5.559351 5.046913 6.139147 6.887467 4.362093 5.509444 1.440462 3.636904 1.335133 4.562168 5.889581 3.662876 4.385629 2.631365 3.763874 3.619054 2.260564 0.000000 4.545945 5.057362 6.714760 6.899325 6.291778 8.292192 2.414343 6.801815 2.262916 2.482436 1.397600 2.427725 4.190317 4.406990 5.615105 3.699514 5.493343 5.503000 1.415643 2.196001 0.000000 4.668552 1.401681 2.990425 6.276855 1.200338 4.732937 7.988505 5.448340 4.571266 4.133697 6.632055 6.336563 5.186002 2.438763 3.156223 3.691894 4.539457 5.597112 4.696118 5.899590 6.020901 0.000000 4.265504 3.868460 1.390715 4.102679 3.930485 1.205431 10.308625 4.143622 5.875996 7.001698 7.907858 9.273114 8.767896 3.683745 2.433242 4.553070 3.211293 4.268791 6.836143 6.715261 7.991013 3.958624 0.000000 5.990091 6.042017 7.956592 8.266868 7.077915 9.568489 1.199958 7.959981 3.668144 2.956043 2.597518 1.454180 3.758424 5.584842 6.892092 5.035545 6.912097 6.902450 2.516194 3.640644 1.474847 6.832597 9.245046 0.000000 5.891661 4.638170 7.021042 8.513910 5.626875 8.902629 3.502914 7.971415 3.739995 1.441710 4.149933 1.307582 1.424218 4.761471 6.284823 4.566867 6.750373 7.205087 2.378059 4.562148 2.770468 5.188450 8.347916 2.449588 0.000000 5.666262 2.328991 3.917617 7.595376 2.447961 5.736280 8.738414 6.886977 5.544260 4.672231 7.634009 6.843586 5.260662 3.688463 4.424028 4.640932 5.706076 6.909053 5.511847 6.953797 6.882170 1.484102 4.783257 7.558754 5.580321 0.000000 4.543832 5.769433 4.190775 1.393999 5.557092 3.074214 9.405400 1.208093 5.771583 7.590716 6.823204 9.202186 9.592703 4.590654 3.348362 5.217721 3.196056 2.426952 6.839199 5.812372 7.396402 6.104476 4.001723 8.660123 8.755077 7.479058 0.000000 5.268622 4.432312 2.328500 5.503225 4.541002 2.443305 11.333457 5.602614 6.874424 7.731741 9.031733 10.102031 9.319157 4.669342 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5.300310 4.106370 7.048872 5.889967 4.439749 3.773115 4.558177 4.826299 5.975368 6.949635 5.003880 6.580927 6.178004 1.508793 5.330975 6.617762 4.734516 0.000000 4.651840 5.844138 4.370053 1.412580 5.208517 3.132136 10.871618 1.250447 6.498071 8.203151 8.106253 10.297750 10.252111 4.707302 3.483426 5.442983 3.283267 2.461754 7.690939 6.855383 8.573517 5.973166 4.122046 9.936813 9.559650 7.415200 0.000000 5.402477 4.774383 2.405820 5.547744 5.260499 2.467481 11.011786 5.754950 6.706135 7.045846 8.980852 9.454925 8.333733 4.810658 3.779799 5.285470 4.512538 5.695125 7.362139 7.866863 8.719375 5.059878 1.509800 9.784966 8.271384 5.657189 5.553672 0.000000 5.909695 7.065412 5.228798 2.397657 6.320120 3.384104 12.342430 2.469415 7.891757 9.539934 9.550895 11.705979 11.534646 6.032327 4.665595 6.748577 4.474181 3.772015 9.090105 8.275547 10.016815 7.111514 4.587208 11.387155 10.912073 8.475672 1.504833 5.817848 0.000000 2.794397 2.118438 3.369427 4.467862 2.636426 4.804459 6.599672 3.931123 2.693525 3.860249 4.432152 5.796505 5.880168 1.105330 2.171068 2.199783 2.853671 3.331214 3.444334 3.496134 4.402556 2.687352 4.531303 5.579433 5.100540 4.070804 4.606529 5.731239 6.036133 0.000000 3.344160 3.090106 2.130736 3.046370 2.746772 2.507102 8.937714 2.348044 4.578425 5.715412 6.572711 7.945984 7.584055 2.224740 1.099871 3.395042 2.227172 2.716389 5.511970 5.414687 6.629573 3.247502 2.618460 7.859526 7.048855 4.679324 2.808768 4.043428 3.985260 2.436106 0.000000 2.126381 2.544982 2.859863 5.399953 4.655577 4.994126 6.373906 5.949904 2.107895 2.974425 4.293504 5.213799 5.052315 2.182282 2.830251 1.111059 2.938683 4.303242 2.779064 3.344836 4.030369 3.949705 4.173300 5.206990 4.339355 4.768220 6.068401 4.816115 7.249214 3.091415 3.895214 0.000000 2.121920 4.421208 2.525826 2.565439 5.305077 2.907517 9.043556 4.016001 4.373000 6.094225 6.271562 8.291359 8.226208 3.282255 2.198958 3.086342 1.104116 2.168641 5.601061 4.955238 6.612756 5.314690 2.868631 8.009198 7.502786 6.577916 3.517451 4.032756 4.404505 3.884215 2.853203 3.281384 0.000000 2.535929 5.564731 4.638352 2.065815 6.085457 4.761121 8.723692 3.724135 4.513466 6.826875 5.652189 8.611302 9.159510 4.101365 3.526818 3.861278 2.165130 1.100646 5.892859 4.376250 6.464655 6.365997 5.109303 7.933903 8.149373 7.803469 3.288825 6.468436 4.440563 4.025943 3.781556 4.623840 2.575741 0.000000 2.876088 4.643348 4.192063 2.130787 4.616519 4.364920 8.454343 2.386451 4.325775 6.341971 5.628609 8.171161 8.557398 3.236277 2.777818 3.661674 2.208820 1.104324 5.559911 4.429921 6.229941 5.126523 4.753931 7.615176 7.639242 6.624085 2.574436 6.235055 4.044199 2.825429 2.633945 4.593285 3.093577 1.812124 0.000000 2.577536 5.015375 5.676990 5.403750 6.350624 7.053429 5.303048 6.210735 2.193287 4.592837 2.168275 5.650097 6.877879 3.925419 4.651321 2.920304 3.849752 3.952458 3.270576 1.084736 3.252896 6.134420 6.811585 4.679730 5.597765 7.246570 6.335001 7.925671 7.717769 3.727568 5.328593 3.743545 4.573351 3.559829 3.895005 0.000000 4.352192 2.093695 4.373876 7.364240 4.182389 6.640887 5.163326 7.160046 2.789907 1.026551 4.382236 3.333936 2.605378 2.986895 4.319185 2.894847 5.069016 6.208655 2.099920 4.097373 3.365075 3.086968 5.735188 3.913173 2.151615 3.195952 7.683372 6.188493 8.960717 3.476747 5.051814 2.669957 5.675268 6.681134 6.071263 4.976162 0.000000 6.256512 2.704260 5.127877 8.273202 3.162143 6.994419 6.909883 7.289089 5.087888 3.523455 6.573947 4.988730 3.543562 4.074017 5.143599 4.919719 6.430476 7.385100 4.526495 6.307668 5.567686 2.158435 6.195988 5.809465 3.894816 1.105465 8.108849 6.551682 9.269143 4.261569 5.370432 4.886433 7.105939 8.147234 7.003470 7.093930 2.774042 0.000000 6.152595 2.644859 4.188726 7.897315 3.201769 5.971713 8.150037 7.061038 5.543268 4.225750 7.425710 6.125392 4.413422 4.064390 4.687657 4.931815 6.077806 7.226078 5.248133 6.913066 6.512002 2.157492 5.036764 6.954394 4.865863 1.103751 7.712370 5.087354 8.681813 4.614561 4.945503 4.627619 6.516199 8.061186 7.061902 7.578956 3.244231 1.786399 0.000000 6.927910 3.351604 5.088319 8.168923 2.643606 6.482859 8.602875 6.844586 6.280114 5.140370 7.968979 6.767957 5.284246 4.590802 5.218112 5.787890 6.706668 7.562826 6.007828 7.508612 7.122393 2.142444 5.822177 7.508266 5.669291 1.099004 7.724227 6.119405 8.698958 4.755750 5.129763 5.794435 7.314658 8.483416 7.162402 8.136495 4.267860 1.794789 1.800704 0.000000 6.244391 5.074963 3.049590 6.164954 5.183368 2.878004 11.568467 5.997864 7.393070 7.515346 9.679827 9.903375 8.604073 5.306562 4.338291 6.006815 5.296740 6.386029 7.953636 8.605156 9.334680 5.060685 2.143038 10.329078 8.673777 5.497068 5.931846 1.105010 6.102933 6.149287 4.389158 5.584596 4.942578 7.252302 6.799941 8.716589 6.583598 6.483871 4.916346 5.775729 0.000000 5.264261 4.444631 2.448307 6.116475 5.358041 3.334546 10.403993 6.405787 6.295264 6.385682 8.556230 8.750386 7.544116 4.669575 3.934265 4.950013 4.663445 6.023331 6.811858 7.526830 8.181399 4.902251 2.169015 9.165614 7.546318 5.326932 6.271066 1.099358 6.701487 5.692096 4.430029 4.287322 4.225822 6.723178 6.557793 7.698979 5.546927 6.118481 4.620217 5.917386 1.795051 0.000000 5.889949 5.772948 3.229239 5.707278 6.274919 2.739958 11.815321 6.208813 7.422297 7.930935 9.658644 10.330273 9.274502 5.660840 4.504389 5.983652 4.949423 6.041287 8.165280 8.498013 9.489587 6.127379 2.146987 10.604061 9.174524 6.757718 5.797780 1.102328 5.834626 6.573053 4.761057 5.497589 4.256202 6.719603 6.715800 8.457681 7.124860 7.640556 6.171937 7.216367 1.777732 1.806089 0.000000 5.982247 6.887280 4.766781 2.850669 6.224034 2.637768 12.551186 2.985209 7.991456 9.460268 9.827969 11.728492 11.360135 5.996805 4.519619 6.724126 4.490114 4.157343 9.141206 8.533852 10.177898 6.923689 3.883924 11.526655 10.840551 8.194815 2.119536 4.956378 1.105575 6.182544 3.901859 7.066910 4.240369 4.895325 4.562800 8.057703 8.803759 9.061593 8.275750 8.413624 5.196731 5.910964 4.888596 0.000000 6.168789 7.808932 5.878385 2.504992 7.262284 4.073556 12.747974 3.298307 8.290023 10.115498 9.833667 12.244068 12.201295 6.671362 5.311584 7.187101 4.814812 3.975460 9.561683 8.541330 10.418941 7.993141 5.243802 11.834403 11.504658 9.384199 2.164382 6.427419 1.100647 6.687471 4.782240 7.686088 4.615723 4.392259 4.399487 7.871201 9.603153 10.139711 9.561336 9.674242 6.826591 7.282732 6.303194 1.788875 0.000000 6.770408 7.598671 5.964788 3.308926 6.531383 4.107754 12.931626 2.673634 8.607266 10.170936 10.218773 12.298302 12.095935 6.644141 5.360014 7.514480 5.350499 4.576148 9.754724 8.986167 10.663576 7.457488 5.315617 11.994927 11.508255 8.790257 2.145564 6.510611 1.100144 6.531506 4.523526 8.065446 5.397962 5.280206 4.630633 8.454818 9.566396 9.605042 9.074935 8.886105 6.639210 7.436336 6.581640 1.792527 1.810981 0.000000 7.750573 5.499344 7.856609 10.936860 7.058368 10.131599 4.730484 10.591546 5.709650 3.271360 6.109907 2.494867 1.019020 6.534428 7.910780 6.339195 8.642364 9.715314 4.392876 6.571263 4.699201 5.945667 9.141923 3.939130 2.041168 5.220118 11.224570 9.309829 12.521590 6.792397 8.563663 6.035916 9.228169 10.089410 9.478687 7.638570 3.607951 4.252278 5.220744 5.960846 9.550063 8.502600 10.250524 12.360984 13.193175 13.063986 0.000000 6.732670 4.290000 6.379152 9.803985 6.038266 8.659494 5.586875 9.534564 5.045662 2.601025 6.074953 3.243118 1.018715 5.444750 6.657076 5.304065 7.473807 8.696124 3.958474 6.181790 4.752223 4.827933 7.599639 4.517350 2.109325 4.099591 10.080384 7.645062 11.285225 5.933238 7.354236 4.809421 7.943207 9.150464 8.583842 7.169466 2.516740 3.368595 3.836661 4.971429 7.884985 6.802860 8.572739 11.017320 11.966184 11.868563 1.749585 0.000000 0.2881367 0.0957755 0.0819634 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= 310 310 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22578 NPrTT= 117069 LenC2= 18415 LenP2D= 55949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.40D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.17033428745 -1492.93243312402 1.237901163435 -1494.11981712160 -1.187383997583 -1494.63588565698 -0.516068535377 -1494.73221244935 -0.096326792369 -1494.81020806931 -0.077995619962 -1494.81760319072 -0.007395121413 -1494.81851191475 -0.000908724028 -1494.81869768533 -0.000185770575 -1494.81873045721 -0.000032771886 -1494.81903683127 -0.000306374058 -1494.81903514003 0.000001691245 -1494.81903829836 -0.000003158333 -1494.81904175659 -0.000003458232 -1494.81904209735 -0.000000340762 -1494.81904210603 -0.000000008677 -1494.81904210679 -0.000000000757 -1494.81904210688 -0.000000000096 -1494.81904210698 -0.000000000098 -1494.81904211 19 1.489530446956e+03 -9.436673385587e+03 3.482692935519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. 3.15219676e+00 -4.26211423e+00 1.70715229e+00 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 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004632672 -0.000047830 0.011737458 -0.011344674 -0.009244772 0.012679394 -0.012572355 -0.015197493 0.007006765 0.014883477 0.008862602 0.012280940 0.033725763 0.018963538 -0.059874015 0.043284853 0.044056593 -0.026047579 -0.049080216 0.066844398 -0.015651700 -0.030533048 -0.020628718 -0.057247276 -0.016281982 0.003138363 -0.003455794 -0.008103307 0.014113400 -0.005137639 0.003451061 0.007803512 0.002580709 -0.001052077 -0.007659179 -0.005056705 -0.005457447 0.011750666 0.005623434 -0.006450620 0.007943153 -0.001533923 0.008802257 0.006303551 -0.011949669 -0.010466791 0.005131548 0.002245607 0.004833773 0.008199395 0.005073188 -0.003593034 0.007507403 0.006279349 0.000093665 0.002913981 0.004238117 -0.003312667 -0.014961838 -0.004581277 0.003145278 -0.006530563 0.000609298 -0.026651147 -0.013751750 0.048734559 -0.034394769 -0.033311589 0.021507425 0.047564033 -0.061685485 0.015942866 0.010495345 -0.010350499 0.002359868 -0.002648796 -0.023224319 0.002119540 0.025581504 0.018983165 0.041940110 0.010148385 -0.018695133 0.009131914 0.023159646 -0.000072355 -0.004970249 0.001971786 0.002772784 0.008047831 -0.007649019 -0.000248755 0.010783502 -0.000462667 0.001445535 -0.012585350 0.001694726 0.003776300 -0.011004619 -0.003814229 -0.006335979 -0.000880317 -0.001278814 -0.002214116 0.000927391 0.001250752 0.002117275 0.001672199 0.000986327 -0.005841733 -0.001796556 0.000420374 0.000259576 -0.002565969 0.000995629 0.003977286 -0.001672678 0.000874156 0.000560411 -0.002389318 0.001541618 0.000990146 -0.001701171 -0.000645964 0.003751243 -0.002220452 0.001871888 0.001467882 -0.001238331 -0.003526557 0.001207944 -0.001183159 -0.004005527 -0.000088619 0.000332091 -0.001191907 -0.000924253 -0.001960751 0.001911667 0.005415630 -0.002632520 0.006462325 -0.009242305 0.005483463 0.066844398 0.017224541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1494.85429304577 -1494.85430976701 -0.000016721243 -1494.85430938975 0.000000377258 -1494.85428751421 0.000021875541 -1494.85431621321 -0.000028698995 -1494.85431596782 0.000000245383 -1494.85431628096 -0.000000313139 -1494.85431628935 -0.000000008387 -1494.85431629021 -0.000000000857 -1494.85431629041 -0.000000000200 -1494.85431629049 -0.000000000082 -1494.85431629 11 1.488416927407e+03 -9.354504448410e+03 3.442190291520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.195938 -0.178193 -0.091088 -0.082794 -0.060322 -0.051072 -0.041280 -0.031713 -0.011227 -0.002375 0.017754 0.028012 0.047639 0.053801 0.062909 0.066019 0.070816 0.076594 0.078859 0.082751 0.090573 0.098089 0.101444 0.102082 0.106054 0.110662 0.113963 0.119604 0.122733 0.126240 0.130005 0.131943 0.134678 0.135975 0.138337 0.142444 0.143560 0.146013 0.154771 0.161050 0.167643 0.168713 0.172271 0.181848 0.185792 0.195405 0.199846 0.205946 0.207896 0.214384 0.217490 0.221968 0.224728 0.228240 0.231517 0.237973 0.239597 0.245804 0.256504 0.257479 0.265252 0.266516 0.272586 0.274019 0.283201 0.287503 0.291729 0.302396 0.305464 0.316000 0.323929 0.324986 0.326647 0.336166 0.342884 0.343912 0.351427 0.359733 0.363075 0.369365 0.371778 0.375266 0.378398 0.382091 0.391162 0.398041 0.411351 0.421135 0.423731 0.430645 0.438869 0.439878 0.453990 0.457437 0.463754 0.469488 0.478182 0.479845 0.487440 0.492979 0.504084 0.514517 0.525897 0.537053 0.540368 0.546089 0.555247 0.562234 0.562804 0.579673 0.591116 0.597519 0.610439 0.618726 0.628321 0.636069 0.653172 0.655739 0.667142 0.684339 0.693381 0.697257 0.703213 0.724462 0.734496 0.744668 0.761125 0.764758 0.776611 0.783204 0.801310 0.801902 0.815835 0.828124 0.832330 0.839837 0.841877 0.846497 0.855133 0.862119 0.868935 0.883467 0.891851 0.895607 0.896821 0.904356 0.912494 0.927966 0.939403 0.942349 0.958716 0.972983 0.988310 1.005008 1.010319 1.018835 1.035004 1.041694 1.053306 1.062418 1.065969 1.068891 1.075236 1.084546 1.090457 1.112882 1.117475 1.140660 1.150776 1.160444 1.171536 1.181836 1.189396 1.200917 1.210060 1.234014 1.258959 1.284085 1.312728 1.322727 1.359477 1.393754 1.408308 1.457997 1.481187 1.541189 1.606617 1.636572 1.661317 1.702589 1.735825 1.748212 1.779006 1.850815 22.329234 22.332334 22.339074 22.357839 22.413451 22.422522 22.481030 22.493595 22.532127 22.565896 22.573181 22.574803 22.593555 22.602505 22.615603 22.698132 31.430451 31.468953 31.491794 31.537437 31.557506 41.471444 41.478250 41.485924 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180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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0.81432 0.72494 0.73262 0.92958 0.86825 0.95449 0.20630 0.14883 0.22231 1.17473 0.81396 0.82013 0.21062 0.91000 0.71259 0.78728 0.02580 0.13422 0.07325 1.17416 0.81435 0.72747 0.71914 0.95972 0.87427 0.91688 0.22015 0.16066 0.19427 1.17415 0.81434 0.72656 0.72575 0.84957 0.95069 0.95367 0.13576 0.22088 0.21619 0.50683 0.17855 0.50282 0.13603 0.51085 0.22390 0.51220 0.21259 0.51075 0.23629 0.50708 0.24826 0.50855 0.20611 0.47814 0.16022 0.50061 0.23948 0.50233 0.24868 0.50342 0.22805 0.50086 0.24216 0.50586 0.24169 0.50246 0.24256 0.49821 0.22078 0.50477 0.24890 0.50439 0.25113 0.48445 0.16539 0.49424 0.20351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283774 -0.314122 -0.282524 -0.248734 -0.200460 -0.231682 -0.206988 -0.258942 -0.206538 -0.442136 -0.027244 -0.052111 -0.626814 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0.000014969 0.000004353 0.000029139 0.000019072 -0.000016814 -0.000015775 0.000024127 0.000000878 0.000001790 0.000014013 0.000007897 0.000000292 0.000000500 -0.000003633 0.000019396 -0.000000138 0.000011845 -0.000012730 -0.000001201 0.000007368 0.000026859 0.000017959 0.000005106 -0.000003795 -0.000009197 0.000012725 0.000009310 0.000010204 -0.000020433 0.000006748 0.000014807 -0.000014028 0.000002944 0.000011729 -0.000008797 -0.000000776 0.000002169 -0.000011820 -0.000023937 -0.000015312 -0.000013724 0.000000486 0.000004606 -0.000000561 0.000010000 -0.000005819 -0.000024284 -0.000019156 0.000008737 -0.000001566 -0.000004658 0.000004287 0.000006950 -0.000004794 0.000013434 0.000007381 -0.000004247 -0.000000874 -0.000005380 -0.000001965 -0.000003284 0.000009467 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000248867 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H19N5O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.19989999999973 0 1 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28912.inp" -scrdir="/scratch/" chk=000248867-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 000248867 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 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000076 0.089373 0.024932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2929.0429336933 328 772 328 107 107 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644686 0.000000 3.264754 2.756334 0.000000 3.717539 5.762194 4.191632 0.000000 5.024321 2.330580 3.588147 5.686345 0.000000 4.606790 4.808752 2.331511 3.348311 4.669962 0.000000 6.971933 6.739800 8.893041 10.269356 8.270131 10.950307 0.000000 4.718019 5.256769 4.317178 2.334800 4.268471 3.482255 10.338443 0.000000 2.366882 3.154290 4.456217 5.813384 4.957812 6.367573 4.688039 6.181678 0.000000 4.490632 2.944807 5.145442 7.770207 4.971509 7.399594 4.174908 7.700321 2.499380 0.000000 4.149667 5.215933 6.720337 7.342315 6.762167 8.501738 3.136048 7.760318 2.287960 3.627960 0.000000 6.446429 5.233604 7.559433 9.824976 6.938922 9.785399 2.354577 9.724849 4.128175 2.425029 3.819099 0.000000 6.802044 4.519500 6.841358 9.957479 6.197573 9.122022 4.705118 9.650590 4.854385 2.364753 5.541427 2.353100 0.000000 2.375270 1.474324 2.434416 4.453384 2.740053 4.227568 6.808025 4.229246 2.539310 3.527633 4.659142 5.746358 5.557707 0.000000 2.450506 2.564817 1.488325 3.278144 3.108616 2.736714 8.259874 3.255938 3.741706 4.940680 5.862763 7.231997 6.909739 1.543978 0.000000 1.458264 2.441231 3.029507 4.788231 4.255496 4.946247 6.096746 5.232952 1.463487 3.097140 3.707137 5.220129 5.375713 1.548405 2.423541 0.000000 1.502637 3.746672 2.499332 2.462298 4.546437 3.235436 8.278478 3.477710 3.622827 5.453896 5.505444 7.597192 7.653124 2.424268 1.554973 2.409322 0.000000 2.441040 4.826814 3.820210 1.481327 5.112603 3.867435 8.800543 2.759115 4.406680 6.499228 5.862208 8.446349 8.759597 3.393591 2.619021 3.535443 1.539108 0.000000 3.701487 3.326831 5.230582 7.115069 5.244968 7.337751 3.670110 7.253327 1.389733 1.387505 2.294972 2.752553 3.607384 3.306648 4.713912 2.534081 4.880586 5.731225 0.000000 2.837238 4.473028 5.590812 6.041709 6.002611 7.253404 4.377439 6.597666 1.423954 3.601632 1.337179 4.568533 5.836122 3.645614 4.677711 2.608303 4.190564 4.567018 2.239305 0.000000 4.558417 4.643660 6.543333 7.932365 6.354330 8.558685 2.435810 8.126814 2.253051 2.465460 1.411288 2.443745 4.157515 4.496478 5.886476 3.670809 5.857671 6.478431 1.403019 2.193009 0.000000 4.818269 1.424837 3.372172 6.221029 1.242328 4.993334 7.569366 5.178111 4.407334 3.964634 6.290543 6.007011 5.057046 2.460662 3.191854 3.765762 4.618498 5.483468 4.474381 5.621852 5.681070 0.000000 4.297305 4.051950 1.409298 4.129779 4.354872 1.249235 10.295899 4.296688 5.802508 6.537824 8.038770 8.957394 8.134225 3.730173 2.451405 4.352552 3.196602 4.258792 6.633167 6.853538 7.932482 4.374169 0.000000 5.994881 5.538754 7.702229 9.362157 7.188754 9.810977 1.258015 9.411180 3.651202 2.919000 2.627911 1.446305 3.705242 5.684263 7.148407 4.992042 7.262642 7.916942 2.492271 3.647018 1.477377 6.420725 9.109410 0.000000 5.849406 4.159789 6.489794 9.154193 5.976353 8.758529 3.561302 8.994523 3.701310 1.414795 4.155784 1.320044 1.392501 4.882602 6.324209 4.490569 6.859827 7.858125 2.357694 4.532814 2.765990 4.937994 7.863673 2.432496 0.000000 6.046004 2.406846 4.408027 7.679226 2.476670 6.106828 7.763264 6.623045 5.300310 4.106369 7.048872 5.889966 4.439748 3.773116 4.558177 4.826300 5.975369 6.949636 5.003880 6.580927 6.178004 1.508793 5.330975 6.617761 4.734515 0.000000 4.651840 5.844138 4.370053 1.412580 5.208517 3.132136 10.871618 1.250446 6.498071 8.203152 8.106253 10.297750 10.252111 4.707302 3.483426 5.442983 3.283267 2.461754 7.690939 6.855384 8.573518 5.973167 4.122046 9.936813 9.559650 7.415201 0.000000 5.402477 4.774383 2.405820 5.547745 5.260499 2.467481 11.011785 5.754950 6.706136 7.045846 8.980852 9.454925 8.333732 4.810658 3.779799 5.285470 4.512539 5.695125 7.362139 7.866864 8.719375 5.059878 1.509800 9.784966 8.271384 5.657189 5.553673 0.000000 5.909695 7.065412 5.228797 2.397657 6.320120 3.384104 12.342429 2.469414 7.891757 9.539933 9.550894 11.705978 11.534646 6.032327 4.665594 6.748577 4.474181 3.772015 9.090106 8.275547 10.016815 7.111514 4.587208 11.387155 10.912073 8.475672 1.504833 5.817848 0.000000 2.794397 2.118438 3.369427 4.467861 2.636426 4.804458 6.599672 3.931123 2.693525 3.860250 4.432152 5.796505 5.880168 1.105330 2.171068 2.199783 2.853670 3.331214 3.444334 3.496135 4.402557 2.687352 4.531303 5.579433 5.100540 4.070804 4.606529 5.731238 6.036132 0.000000 3.344160 3.090107 2.130736 3.046370 2.746772 2.507101 8.937713 2.348044 4.578425 5.715412 6.572711 7.945984 7.584055 2.224740 1.099871 3.395043 2.227172 2.716390 5.511971 5.414687 6.629573 3.247503 2.618460 7.859526 7.048855 4.679324 2.808769 4.043428 3.985260 2.436106 0.000000 2.126381 2.544982 2.859863 5.399953 4.655577 4.994125 6.373905 5.949904 2.107895 2.974426 4.293504 5.213799 5.052315 2.182282 2.830251 1.111059 2.938683 4.303243 2.779064 3.344837 4.030369 3.949705 4.173301 5.206990 4.339355 4.768220 6.068401 4.816115 7.249213 3.091415 3.895215 0.000000 2.121920 4.421209 2.525826 2.565439 5.305077 2.907517 9.043555 4.016001 4.373001 6.094225 6.271563 8.291359 8.226208 3.282256 2.198958 3.086342 1.104118 2.168642 5.601062 4.955239 6.612756 5.314691 2.868631 8.009198 7.502786 6.577917 3.517451 4.032756 4.404504 3.884215 2.853203 3.281384 0.000000 2.535929 5.564731 4.638352 2.065815 6.085457 4.761121 8.723692 3.724135 4.513467 6.826875 5.652189 8.611302 9.159510 4.101365 3.526818 3.861279 2.165129 1.100646 5.892860 4.376251 6.464656 6.365997 5.109303 7.933903 8.149373 7.803469 3.288825 6.468437 4.440562 4.025943 3.781556 4.623841 2.575741 0.000000 2.876088 4.643349 4.192063 2.130787 4.616519 4.364919 8.454343 2.386451 4.325776 6.341971 5.628609 8.171161 8.557398 3.236277 2.777818 3.661674 2.208819 1.104324 5.559912 4.429921 6.229942 5.126524 4.753932 7.615176 7.639243 6.624086 2.574435 6.235055 4.044198 2.825429 2.633945 4.593286 3.093577 1.812124 0.000000 2.577536 5.015375 5.676990 5.403750 6.350624 7.053429 5.303047 6.210735 2.193287 4.592838 2.168275 5.650097 6.877879 3.925419 4.651322 2.920304 3.849752 3.952458 3.270576 1.084736 3.252897 6.134420 6.811586 4.679730 5.597766 7.246570 6.335001 7.925672 7.717769 3.727568 5.328593 3.743546 4.573352 3.559830 3.895005 0.000000 4.352192 2.093695 4.373876 7.364240 4.182389 6.640887 5.163325 7.160046 2.789907 1.026551 4.382236 3.333936 2.605379 2.986895 4.319185 2.894846 5.069015 6.208655 2.099920 4.097373 3.365075 3.086968 5.735188 3.913174 2.151615 3.195951 7.683372 6.188492 8.960716 3.476747 5.051814 2.669957 5.675268 6.681134 6.071263 4.976162 0.000000 6.256511 2.704260 5.127878 8.273201 3.162142 6.994419 6.909882 7.289089 5.087888 3.523455 6.573947 4.988730 3.543562 4.074016 5.143599 4.919719 6.430476 7.385100 4.526495 6.307668 5.567686 2.158434 6.195988 5.809465 3.894816 1.105465 8.108849 6.551682 9.269143 4.261569 5.370432 4.886434 7.105939 8.147234 7.003470 7.093930 2.774042 0.000000 6.152595 2.644858 4.188727 7.897315 3.201769 5.971712 8.150037 7.061038 5.543268 4.225750 7.425710 6.125392 4.413422 4.064389 4.687657 4.931815 6.077806 7.226078 5.248132 6.913066 6.512002 2.157491 5.036764 6.954393 4.865862 1.103750 7.712370 5.087354 8.681813 4.614561 4.945503 4.627619 6.516198 8.061185 7.061902 7.578956 3.244230 1.786399 0.000000 6.927909 3.351603 5.088319 8.168923 2.643606 6.482858 8.602874 6.844586 6.280113 5.140369 7.968978 6.767956 5.284246 4.590801 5.218112 5.787890 6.706668 7.562826 6.007827 7.508612 7.122393 2.142443 5.822177 7.508265 5.669290 1.099004 7.724227 6.119404 8.698958 4.755749 5.129762 5.794434 7.314658 8.483416 7.162402 8.136494 4.267859 1.794788 1.800703 0.000000 6.244391 5.074963 3.049590 6.164954 5.183367 2.878004 11.568466 5.997864 7.393070 7.515346 9.679826 9.903375 8.604072 5.306562 4.338291 6.006815 5.296740 6.386029 7.953636 8.605156 9.334679 5.060685 2.143037 10.329078 8.673776 5.497068 5.931846 1.105009 6.102933 6.149286 4.389158 5.584595 4.942577 7.252302 6.799941 8.716589 6.583598 6.483871 4.916346 5.775729 0.000000 5.264261 4.444632 2.448307 6.116475 5.358040 3.334546 10.403993 6.405787 6.295264 6.385682 8.556230 8.750386 7.544116 4.669575 3.934265 4.950013 4.663446 6.023331 6.811858 7.526830 8.181399 4.902251 2.169015 9.165614 7.546318 5.326932 6.271066 1.099358 6.701487 5.692096 4.430029 4.287322 4.225822 6.723177 6.557793 7.698979 5.546927 6.118482 4.620217 5.917386 1.795051 0.000000 5.889949 5.772948 3.229238 5.707278 6.274918 2.739958 11.815320 6.208813 7.422296 7.930935 9.658643 10.330273 9.274502 5.660840 4.504389 5.983652 4.949423 6.041287 8.165280 8.498013 9.489587 6.127379 2.146987 10.604060 9.174523 6.757718 5.797780 1.102328 5.834626 6.573052 4.761057 5.497588 4.256201 6.719602 6.715800 8.457681 7.124860 7.640555 6.171937 7.216366 1.777732 1.806088 0.000000 5.982248 6.887281 4.766781 2.850670 6.224034 2.637768 12.551186 2.985209 7.991457 9.460268 9.827969 11.728492 11.360135 5.996805 4.519619 6.724127 4.490114 4.157344 9.141207 8.533853 10.177899 6.923690 3.883924 11.526655 10.840551 8.194816 2.119537 4.956378 1.105575 6.182544 3.901860 7.066910 4.240369 4.895325 4.562801 8.057704 8.803759 9.061593 8.275750 8.413624 5.196730 5.910964 4.888596 0.000000 6.168789 7.808933 5.878385 2.504993 7.262284 4.073556 12.747974 3.298307 8.290023 10.115499 9.833667 12.244068 12.201295 6.671362 5.311584 7.187102 4.814812 3.975461 9.561684 8.541330 10.418941 7.993142 5.243802 11.834403 11.504658 9.384199 2.164382 6.427420 1.100647 6.687471 4.782241 7.686088 4.615723 4.392258 4.399486 7.871201 9.603153 10.139711 9.561336 9.674242 6.826591 7.282732 6.303194 1.788875 0.000000 6.770408 7.598671 5.964788 3.308926 6.531383 4.107754 12.931626 2.673634 8.607266 10.170936 10.218772 12.298302 12.095935 6.644140 5.360013 7.514480 5.350498 4.576148 9.754725 8.986167 10.663576 7.457488 5.315616 11.994927 11.508255 8.790257 2.145564 6.510611 1.100143 6.531506 4.523526 8.065446 5.397961 5.280205 4.630633 8.454817 9.566395 9.605041 9.074934 8.886104 6.639209 7.436336 6.581640 1.792527 1.810981 0.000000 7.750573 5.499343 7.856609 10.936860 7.058368 10.131598 4.730484 10.591546 5.709649 3.271359 6.109907 2.494867 1.019020 6.534428 7.910780 6.339195 8.642363 9.715314 4.392875 6.571263 4.699201 5.945666 9.141923 3.939130 2.041168 5.220117 11.224569 9.309829 12.521590 6.792397 8.563662 6.035916 9.228169 10.089410 9.478688 7.638570 3.607951 4.252279 5.220743 5.960845 9.550062 8.502600 10.250524 12.360984 13.193175 13.063986 0.000000 6.732669 4.290000 6.379153 9.803985 6.038266 8.659494 5.586874 9.534564 5.045661 2.601025 6.074953 3.243119 1.018715 5.444750 6.657076 5.304065 7.473807 8.696124 3.958473 6.181791 4.752223 4.827932 7.599639 4.517350 2.109324 4.099590 10.080384 7.645061 11.285225 5.933238 7.354236 4.809421 7.943207 9.150464 8.583843 7.169466 2.516740 3.368595 3.836661 4.971428 7.884985 6.802860 8.572738 11.017320 11.966184 11.868562 1.749585 0.000000 C16H19N5O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.19989999999973 AuxInfo=1/0/N:29,28,26,18,20,27,23,22,17,21,15,14,19,24,16,25,13,11,10,12,9,8,6,5,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,16.3,18.2,20.2,22.1,23.1,24.1,25.1/rA:48OOOOO1O1O1O1NNN2N2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s1s9s14;s1s15;s4s17;s9s10;s9s11;s11s19;s2s5;s3s6;s7s12s21;s10s12s13;s22;s4s8;s23;s27;s14;s15;s16;s17;s18;s18;s20;s10;s26;s26;s26;s28;s28;s28;s29;s29;s29;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2881367 0.0957755 0.0819634 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= 22578 NPrTT= 117069 LenC2= 18415 LenP2D= 55949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.40D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 311 311 311 312 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.18602240677 -1492.75232912155 1.433693285226 -1494.07606135456 -1.323732233011 -1492.27964493582 1.796416418734 -1494.82527083632 -2.545625900499 -1494.83145336324 -0.006182526922 -1494.85060668476 -0.019153321517 -1494.85368767635 -0.003080991584 -1494.85395649004 -0.000268813692 -1494.85402833690 -0.000071846861 -1494.85405628455 -0.000027947653 -1494.85407390659 -0.000017622042 -1494.85408240975 -0.000008503155 -1494.85430500302 -0.000222593269 -1494.85430779285 -0.000002789836 -1494.85430558763 0.000002205222 -1494.85431004099 -0.000004453359 -1494.85431019241 -0.000000151422 -1494.85431019947 -0.000000007059 -1494.85431020014 -0.000000000669 -1494.85431020015 -0.000000000009 -1494.85431020018 -0.000000000029 -1494.85431020 22 1.488417057640e+03 -9.354505015121e+03 3.442190713587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523284 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 4.60D+02 1.26D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 3.19D+02 3.33D+00. 144 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.36D+00 9.84D-02. 144 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 8.39D-04 1.98D-03. 122 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.30D-07 3.19D-05. 21 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.17D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.37D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 722 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.621 1.824 244.104 -8.734 -4.363 154.989 508.987 28.094 452.768 -21.591 -13.964 288.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9768.200S 2018-01-26T21:06:53.000+01:00 -18.85798 -18.84479 -18.82296 -18.82176 -18.80721 -18.79691 -18.77656 -18.71261 -14.08675 -14.07288 -14.03701 -14.00022 -13.98261 -10.07609 -10.06742 -10.04621 -10.04489 -10.03223 -10.01910 -10.00704 -10.00274 -9.99861 -9.98513 -9.98243 -9.96647 -9.94772 -9.93881 -9.93143 -9.91339 -1.05769 -1.04509 -1.02395 -1.00998 -0.98058 -0.97114 -0.96581 -0.94762 -0.93529 -0.91547 -0.85577 -0.83688 -0.80764 -0.78137 -0.75160 -0.72761 -0.71465 -0.70633 -0.69541 -0.65982 -0.62644 -0.61099 -0.60493 -0.59583 -0.58273 -0.56765 -0.54644 -0.53362 -0.52739 -0.52645 -0.49881 -0.49081 -0.47965 -0.47854 -0.46925 -0.46751 -0.46346 -0.46117 -0.45235 -0.44721 -0.44234 -0.43916 -0.43262 -0.42889 -0.42493 -0.42391 -0.41265 -0.40654 -0.40381 -0.40049 -0.39824 -0.39036 -0.38431 -0.37313 -0.36963 -0.36766 -0.36690 -0.36208 -0.34389 -0.34082 -0.33466 -0.33176 -0.32898 -0.32021 -0.30890 -0.29340 -0.29141 -0.28045 -0.27314 -0.26692 -0.26301 -0.25041 -0.24499 -0.22373 -0.21883 -0.21624 -0.19594 -0.17819 -0.09109 -0.08278 -0.06032 -0.05107 -0.04127 -0.03171 -0.01123 -0.00236 0.01776 0.02803 0.04764 0.05382 0.06292 0.06602 0.07081 0.07660 0.07886 0.08276 0.09057 0.09808 0.10145 0.10208 0.10603 0.11066 0.11396 0.11961 0.12274 0.12625 0.13001 0.13194 0.13468 0.13597 0.13832 0.14244 0.14355 0.14602 0.15476 0.16106 0.16765 0.16871 0.17228 0.18186 0.18578 0.19541 0.19987 0.20594 0.20791 0.21438 0.21750 0.22202 0.22473 0.22823 0.23151 0.23797 0.23960 0.24584 0.25654 0.25749 0.26525 0.26653 0.27265 0.27404 0.28320 0.28748 0.29176 0.30242 0.30545 0.31600 0.32395 0.32500 0.32663 0.33618 0.34287 0.34393 0.35145 0.35972 0.36307 0.36939 0.37184 0.37527 0.37841 0.38211 0.39119 0.39804 0.41133 0.42113 0.42374 0.43063 0.43884 0.43988 0.45400 0.45743 0.46374 0.46948 0.47820 0.47984 0.48744 0.49299 0.50407 0.51452 0.52589 0.53704 0.54036 0.54612 0.55525 0.56222 0.56280 0.57967 0.59109 0.59750 0.61040 0.61873 0.62832 0.63607 0.65317 0.65573 0.66713 0.68434 0.69335 0.69726 0.70321 0.72446 0.73449 0.74467 0.76112 0.76474 0.77665 0.78320 0.80131 0.80190 0.81585 0.82812 0.83233 0.83984 0.84188 0.84649 0.85513 0.86213 0.86895 0.88349 0.89185 0.89561 0.89680 0.90438 0.91248 0.92798 0.93939 0.94237 0.95872 0.97300 0.98833 1.00502 1.01033 1.01881 1.03499 1.04170 1.05331 1.06239 1.06597 1.06889 1.07524 1.08455 1.09046 1.11289 1.11747 1.14068 1.15077 1.16048 1.17153 1.18183 1.18940 1.20092 1.21005 1.23403 1.25897 1.28408 1.31273 1.32275 1.35950 1.39378 1.40833 1.45807 1.48117 1.54118 1.60664 1.63657 1.66134 1.70259 1.73582 1.74816 1.77900 1.85080 22.32923 22.33233 22.33908 22.35784 22.41345 22.42252 22.48103 22.49359 22.53213 22.56589 22.57318 22.57480 22.59356 22.60251 22.61561 22.69812 31.43044 31.46895 31.49179 31.53745 31.55750 41.47144 41.47824 41.48594 41.49556 41.50427 41.51568 41.55003 41.59405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283817 -0.314076 -0.282468 -0.248772 -0.200430 -0.231715 -0.206976 -0.258933 -0.206322 -0.442327 -0.027191 -0.052252 -0.626816 -0.115944 -0.123706 -0.105176 -0.049028 -0.359041 0.348414 -0.223869 -0.140474 0.320590 0.313026 0.016610 0.140925 -0.775720 0.337425 -0.761089 -0.767566 0.314501 0.361323 0.265194 0.275061 0.252947 0.244634 0.285306 0.361669 0.259896 0.248990 0.268530 0.256995 0.252442 0.254994 0.281004 0.246333 0.244474 0.350165 0.302261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.283817 -0.314076 -0.282468 -0.248772 -0.200430 -0.231715 -0.206976 -0.258933 -0.206322 -0.080658 -0.027191 -0.052252 0.025609 0.198557 0.237617 0.160018 0.226033 0.138540 0.348414 0.061437 -0.140474 0.320590 0.313026 0.016610 0.140925 0.001696 0.337425 0.003342 0.004246 0.00000 3.79595044e+00 3.94632863e+00 -1.80292083e+00 2.99621266e+02 1.82363046e+00 2.44103584e+02 -8.73375226e+00 -4.36259236e+00 1.54988792e+02 -4.4344 -2.6043 0.0008 0.0009 0.0010 5.1815 12.2291 21.2740 26.2905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0502 21.2528 26.2533 30.3407 34.4438 38.5772 58.6791 64.9620 67.9606 71.7312 77.7035 83.5432 98.5675 104.1078 110.1543 119.4830 126.6227 160.8911 167.6800 184.8015 193.7013 212.4528 235.2443 242.0070 270.1525 295.3425 307.7920 320.8453 323.8243 342.5260 346.8186 368.4878 373.2131 399.2126 460.9704 465.4591 480.0918 514.1757 543.2573 555.6044 561.6963 570.1744 577.8071 581.8673 603.5155 615.6285 617.8606 622.9658 639.0450 646.0967 647.6390 662.9544 692.5625 709.1869 761.2466 768.6560 778.6425 789.0039 819.9371 828.6112 854.9891 886.5400 900.7625 915.4794 935.6098 961.2849 973.7570 983.9891 993.8891 999.5258 1001.0407 1008.8053 1037.5883 1043.5922 1046.9006 1048.3205 1055.0446 1074.8032 1101.2127 1123.9867 1144.4064 1152.1361 1168.6230 1184.7215 1195.0521 1202.4139 1213.1561 1224.4806 1251.7937 1256.1970 1270.0520 1296.0456 1313.2106 1315.8681 1334.7211 1342.0177 1353.0723 1364.5827 1374.2597 1383.3584 1386.3244 1387.8022 1390.8196 1418.7481 1452.9191 1453.6985 1455.4100 1457.0660 1457.1558 1458.5494 1458.9245 1532.1376 1538.2525 1600.3634 1622.1198 1643.9743 1651.8765 1657.8198 1686.0787 2961.6623 3000.3524 3008.3941 3009.3845 3033.4681 3042.6208 3047.8030 3088.1050 3098.0866 3099.6712 3104.6886 3120.8853 3141.5604 3142.9287 3144.3204 3270.9707 3455.4125 3527.5666 3676.4424 6.6625 5.6620 7.5125 2.2302 1.7199 6.1715 4.8367 3.3235 4.8836 3.4494 4.4285 1.5084 4.1296 4.6792 5.1882 5.6259 1.0388 7.6322 5.4755 8.6936 8.1760 6.2946 7.8976 7.9229 6.1213 3.3115 3.9962 2.6005 5.8625 1.3968 4.5375 3.5627 3.4928 4.7341 7.5560 3.8480 4.2175 4.8889 5.5933 3.8625 3.3553 1.2567 3.3981 4.4273 1.2682 4.5287 4.1460 4.8202 5.4221 6.2723 10.3779 6.0128 7.5032 6.1197 2.8071 4.1029 4.6570 2.2571 6.2837 5.9352 4.6007 4.6817 3.6705 3.9694 6.4492 5.5822 2.6652 3.2029 2.5443 1.9428 2.9070 2.9198 4.2392 1.6848 1.6429 1.7036 3.5954 2.4674 3.5032 2.8287 3.2633 3.0766 2.7850 3.2183 2.4725 1.9685 1.6984 1.1709 1.4440 2.1087 1.6343 1.3218 1.7143 1.4369 3.0012 1.8623 1.2937 1.3499 1.4516 1.2549 1.6751 1.2737 2.3692 4.6293 1.0584 1.0596 1.0582 1.0537 1.0844 1.0488 1.0605 6.4410 3.4011 1.7223 5.0877 3.9134 10.7639 9.3755 10.2027 1.0841 1.0386 1.0376 1.0376 1.0642 1.0856 1.0823 1.0970 1.0886 1.0956 1.0944 1.1058 1.1017 1.1026 1.0998 1.0986 1.0792 1.0454 1.1031 0.0006 0.0015 0.0031 0.0012 0.0012 0.0054 0.0098 0.0083 0.0133 0.0105 0.0158 0.0062 0.0236 0.0299 0.0371 0.0473 0.0098 0.1164 0.0907 0.1749 0.1807 0.1674 0.2575 0.2734 0.2632 0.1702 0.2231 0.1577 0.3622 0.0966 0.3216 0.2850 0.2866 0.4445 0.9460 0.4912 0.5727 0.7615 0.9726 0.7025 0.6237 0.2407 0.6684 0.8832 0.2721 1.0113 0.9325 1.1022 1.3046 1.5427 2.5646 1.5570 2.1204 1.8134 0.9584 1.4282 1.6635 0.8279 2.4890 2.4010 1.9815 2.1680 1.7547 1.9601 3.3262 3.0392 1.4890 1.8272 1.4808 1.1436 1.7163 1.7507 2.6890 1.0811 1.0609 1.1030 2.3580 1.6794 2.5030 2.1055 2.5181 2.4062 2.2409 2.6614 2.0805 1.6769 1.4727 1.0344 1.3332 1.9605 1.5532 1.3082 1.7419 1.4658 3.1501 1.9761 1.3955 1.4810 1.6152 1.4149 1.8968 1.4454 2.7002 5.4901 1.3164 1.3193 1.3206 1.3180 1.3566 1.3145 1.3299 8.9084 4.7416 2.5989 7.8874 6.2314 17.3052 15.1817 17.0892 5.6028 5.5084 5.5328 5.5366 5.7696 5.9214 5.9235 6.1634 6.1562 6.2022 6.2155 6.3459 6.4064 6.4170 6.4064 6.9251 7.5919 7.6642 8.7847 0.4226 0.3441 7.5488 1.2129 0.3802 1.9109 0.7457 3.3662 1.7311 1.1206 5.2660 0.9106 7.5960 0.2121 0.2126 2.5475 0.6627 0.2426 2.9769 4.6958 6.4051 9.6945 1.3218 0.9538 12.3983 7.2071 7.6176 35.5783 3.4933 67.0562 3.2071 12.6789 12.1265 3.7384 8.9738 8.1851 11.1193 5.5444 2.9039 5.7803 2.7526 251.3194 8.4848 18.3937 87.7620 5.0296 5.8815 9.6449 17.2401 0.1584 3.5043 15.9433 28.2730 7.2993 31.1440 18.0626 21.5545 3.1458 38.5347 43.1235 11.6259 30.2210 16.5974 61.4169 37.0152 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