Gaussian 09 GINC-KIMIK2035 CBGUSER 000197459 EM64L-G09RevD.01 30-Oct-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 340.2089999999998 0 1 AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23772.inp" -scrdir="/scratch/" chk=000197459.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 000197459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 17 18 20 21 22 22 22 22 23 23 23 24 24 24 26 26 26 12 14 11 31 13 32 15 12 16 17 17 18 15 34 35 16 20 19 20 19 36 37 12 13 27 28 14 29 15 30 18 33 19 21 25 23 24 38 39 25 40 41 26 42 43 44 45 46 1.4311 1.4452 1.4271 0.9885 1.4115 0.9997 1.2151 1.4785 1.4024 1.4418 1.3328 1.4089 1.3914 1.0101 1.0058 1.3722 1.3736 1.3805 1.3794 1.3693 1.0074 1.0089 1.5566 1.5528 1.111 1.1201 1.5532 1.114 1.5337 1.1169 1.4351 1.0936 1.4262 1.4203 1.2085 1.5402 1.5344 1.1082 1.1071 1.4395 1.1165 1.1157 1.5262 1.1102 1.1072 1.0963 1.0963 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 12 12 16 17 15 15 34 16 19 19 19 36 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 7 5 5 8 5 5 6 6 6 16 9 9 10 8 8 9 23 23 23 24 24 38 22 22 22 25 25 40 22 22 22 26 26 42 24 24 24 44 44 45 1 2 3 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 14 31 32 16 17 17 18 34 35 35 20 20 36 37 37 12 13 27 13 27 27 5 11 28 11 28 28 11 14 29 14 29 29 13 15 30 15 30 30 7 14 14 8 18 18 6 33 33 16 19 19 10 18 18 9 21 21 24 38 39 38 39 39 25 40 41 40 41 41 26 42 43 42 43 43 44 45 46 45 46 46 111.2794 109.7627 111.0318 124.1294 129.4307 106.3118 106.2374 119.6802 123.7156 116.555 113.1602 119.0502 120.8374 120.1339 119.0137 107.508 106.3256 110.4485 105.2508 113.7126 113.1247 108.4538 108.1468 104.9286 111.0284 110.4898 113.4749 113.2201 109.8082 103.9534 105.0841 112.226 112.7361 108.5465 108.0941 103.6854 113.2335 111.7742 110.9679 120.6605 125.0272 114.3121 129.051 105.6082 125.3309 111.7175 120.4046 127.8561 110.1245 133.2185 116.6566 118.3633 119.0874 122.5489 126.7061 117.0419 116.2518 112.1477 109.7126 109.0393 109.7667 110.0022 105.9824 112.3519 109.9253 109.5303 109.6181 109.7491 105.4339 111.5786 109.6062 110.0944 109.806 109.8765 105.7116 111.6084 111.0223 111.8437 107.2084 107.5148 107.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 20 21 20 21 21 25 21 25 25 23 25 23 31 42 31 42 -1 -1 -2 -2 180.4947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9579 179.7673 180.0945 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 14 14 14 12 12 12 31 31 31 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 34 34 35 35 20 20 16 16 20 20 19 19 36 36 37 37 2 2 2 13 13 13 27 27 27 2 2 2 12 12 12 27 27 27 3 3 3 11 11 11 29 29 29 1 1 13 13 30 30 5 5 8 8 6 6 16 16 8 8 8 9 9 9 24 24 24 38 38 38 39 39 39 23 23 23 38 38 38 39 39 39 22 22 22 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 12 12 12 14 14 14 11 11 11 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 15 15 15 15 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 5 11 28 13 15 30 12 13 27 11 14 29 1 11 28 1 11 28 8 18 8 18 6 33 6 33 5 33 16 19 4 14 4 14 5 18 9 21 10 18 8 21 9 18 9 18 1 5 28 1 5 28 1 5 28 3 14 29 3 14 29 3 14 29 1 15 30 1 15 30 1 15 30 4 7 4 7 4 7 6 19 6 19 9 10 9 10 22 40 41 22 40 41 25 40 41 25 40 41 25 40 41 26 42 43 26 42 43 26 42 43 44 45 46 44 45 46 44 45 46 -107.2397 13.2547 134.6691 -8.3772 114.8086 -127.3502 99.1918 -148.4864 -25.3955 -27.79 89.3076 -149.8435 -179.8666 61.4449 -65.3712 -4.5612 -123.2498 109.9342 -5.1249 175.9864 178.6518 -0.2369 -175.7284 5.836 0.2237 -178.2119 -0.106 178.185 -0.0501 -179.8141 1.5979 -178.2979 178.9542 -0.9417 -179.7435 -1.0555 0.3952 -179.75 179.4852 -0.2641 0.241 -179.6148 0.793 -179.4669 179.3722 -0.8877 100.4523 -140.6744 -15.5179 -12.5966 106.2768 -128.5668 -136.9545 -18.0811 107.0753 13.352 -106.4848 130.6585 127.2293 7.3926 -115.4641 -108.0429 132.1204 9.2637 -122.0531 117.9119 -8.3036 0.0261 -120.0089 113.7756 122.5539 2.5189 -123.6967 -8.4719 171.4186 111.8208 -68.2886 -121.5361 58.3544 0.1854 179.993 -178.7567 1.0509 179.4343 -0.304 -0.3178 179.944 -153.9969 83.6345 -31.7734 26.0855 -96.2831 148.3091 -67.0806 55.2764 170.6764 55.1753 177.5323 -67.0677 170.8369 -66.8061 48.5939 -178.7532 59.3981 -56.4768 59.0217 -62.8269 -178.7018 -57.2212 -179.0698 65.0553 -60.1948 -179.741 60.3039 61.5384 -58.0078 -177.9629 177.4036 57.8574 -62.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 14901 LenP2D= 45660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.93D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00227 0.00239 0.00266 0.00311 0.00417 0.00468 0.00970 0.01019 0.01105 0.01167 0.01495 0.01703 0.01744 0.01768 0.01801 0.01856 0.01921 0.01978 0.02094 0.02099 0.02163 0.02507 0.02665 0.03307 0.03393 0.03437 0.03548 0.03675 0.03853 0.04074 0.04455 0.04761 0.04798 0.04838 0.05002 0.05090 0.05293 0.05486 0.05510 0.05552 0.06110 0.06461 0.06982 0.07244 0.07489 0.07813 0.08249 0.08357 0.08433 0.08450 0.09938 0.11752 0.12186 0.12428 0.13173 0.13382 0.15013 0.15122 0.15917 0.15981 0.15999 0.16001 0.16002 0.16006 0.16056 0.16096 0.16533 0.17960 0.19604 0.21023 0.21920 0.22140 0.22655 0.23804 0.24096 0.24705 0.24907 0.24952 0.24984 0.25000 0.25013 0.25195 0.25531 0.26301 0.27380 0.28489 0.28931 0.29152 0.29537 0.30151 0.31558 0.31876 0.31938 0.31988 0.32131 0.32451 0.32601 0.32791 0.32898 0.32916 0.33451 0.34053 0.34116 0.34158 0.34440 0.35250 0.36887 0.37612 0.39466 0.40086 0.40441 0.41445 0.42101 0.42401 0.44141 0.44809 0.45868 0.46145 0.46391 0.46564 0.46772 0.47052 0.47640 0.47837 0.49777 0.49933 0.50229 0.51161 0.55251 0.91837 0.99700 RFO step: Lambda=-7.78491794D-08. 1 2 0.00095433 0.00000030 0.00000017 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.74904 2.78174 2.77095 1.86689 2.74192 1.88773 2.38644 2.79665 2.64440 2.66763 2.54856 2.65869 2.61170 1.92724 1.93225 2.57395 2.60995 2.59214 2.60888 2.58687 1.92310 1.92355 2.93107 2.93341 2.08409 2.08642 2.96095 2.08211 2.91438 2.09127 2.68218 2.06065 2.69505 2.71404 2.33508 2.94201 2.91891 2.09291 2.09543 2.78248 2.09701 2.09491 2.91703 2.09189 2.09649 2.09075 2.08878 2.09150 1.91251 1.92261 1.84878 2.15969 2.25246 1.86710 1.82414 2.07411 2.11218 2.08867 1.95071 2.08005 2.07918 2.08891 2.11503 1.94641 1.82992 1.94268 1.79888 1.94904 1.98951 1.91349 1.87210 1.89600 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0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00005 -0.00010 0.00010 -0.00009 0.00003 0.00007 0.00002 -0.00005 -0.00004 0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00012 0.00016 0.00006 -0.00007 -0.00007 0.00004 0.00005 0.00009 0.00001 -0.00011 -0.00009 0.00006 0.00008 0.00012 -0.00020 -0.00011 0.00017 -0.00004 -0.00002 -0.00003 -0.00010 0.00003 0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00009 -0.00001 -0.00007 -0.00004 -0.00003 0.00008 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00018 0.00003 0.00028 -0.00017 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-0.00011 -0.00011 2.74887 2.78187 2.77083 1.86690 2.74185 1.88768 2.38640 2.79688 2.64442 2.66767 2.54850 2.65870 2.61172 1.92724 1.93226 2.57396 2.60995 2.59216 2.60886 2.58687 1.92309 1.92354 2.93107 2.93348 2.08408 2.08642 2.96097 2.08209 2.91430 2.09127 2.68220 2.06067 2.69504 2.71404 2.33505 2.94198 2.91888 2.09292 2.09544 2.78244 2.09703 2.09490 2.91699 2.09190 2.09649 2.09074 2.08877 2.09150 1.91245 1.92266 1.84867 2.15979 2.25236 1.86713 1.82421 2.07414 2.11213 2.08863 1.95075 2.08003 2.07920 2.08894 2.11498 1.94629 1.83009 1.94275 1.79880 1.94897 1.98955 1.91354 1.87219 1.89601 1.93242 1.89659 1.95254 1.98128 1.95654 1.86171 1.79789 1.92751 1.94061 1.87187 1.94181 1.88545 1.94423 1.89815 1.92044 2.15945 2.16807 1.95504 2.22717 1.83279 2.22320 1.95903 2.11410 2.20994 1.94155 2.31977 2.02186 2.07453 2.08011 2.12855 2.21039 2.04281 2.02999 1.97895 1.90373 1.88714 1.91104 1.91289 1.86665 1.98002 1.90382 1.91262 1.90241 1.90521 1.85562 1.96273 1.90280 1.90550 1.91684 1.91408 1.85893 1.93610 1.94263 1.94173 1.88032 1.87939 1.88092 3.16243 3.12754 3.13712 3.13221 -1.82707 0.27229 2.38587 0.07581 2.20602 -1.96750 1.47268 -2.87580 -0.71658 -0.50660 1.52175 -2.63344 -3.01008 1.21081 -0.94019 0.02407 -2.03823 2.09395 -0.08725 3.06144 3.14153 0.00703 -3.05851 0.09782 -0.01029 -3.13714 0.00871 3.13459 -0.00403 3.13698 -0.01456 3.09033 -3.01769 0.08720 -3.14157 -0.00860 0.00566 -3.13515 3.13864 -0.00383 0.00017 3.14098 0.00443 -3.13626 3.13437 -0.00632 1.44743 -2.74844 -0.63012 -0.50711 1.58021 -2.58465 -2.64995 -0.56263 1.55569 0.60947 -1.51020 2.69925 2.64820 0.52854 -1.54519 -1.51949 2.64403 0.57030 -2.52281 1.63168 -0.48785 -0.38645 -2.51515 1.64851 1.67813 -0.45057 -2.57010 -0.16806 3.01044 1.91962 -1.18506 -2.25706 0.92145 -0.00202 3.14005 -3.13654 0.00552 -3.13968 0.00101 0.00131 -3.14118 -2.83909 1.32635 -0.70361 0.30543 -1.81232 2.44090 -1.08703 1.03710 3.06199 1.04738 -3.11168 -1.08678 3.07132 -1.08773 0.93716 -3.13753 1.01542 -1.00891 1.01530 -1.11493 -3.13925 -1.02716 3.12580 1.10147 -1.05301 3.13671 1.03869 1.06925 -1.02423 -3.12225 3.10643 1.01296 -1.08506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.004106 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546083e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 17 18 20 21 22 22 22 22 23 23 23 24 24 24 26 26 26 12 14 11 31 13 32 15 12 16 17 17 18 15 34 35 16 20 19 20 19 36 37 12 13 27 28 14 29 15 30 18 33 19 21 25 23 24 38 39 25 40 41 26 42 43 44 45 46 1.4547 1.472 1.4663 0.9879 1.451 0.9989 1.2628 1.4799 1.3994 1.4117 1.3486 1.4069 1.3821 1.0199 1.0225 1.3621 1.3811 1.3717 1.3806 1.3689 1.0177 1.0179 1.5511 1.5523 1.1029 1.1041 1.5669 1.1018 1.5422 1.1066 1.4193 1.0904 1.4262 1.4362 1.2357 1.5568 1.5446 1.1075 1.1089 1.4724 1.1097 1.1086 1.5436 1.107 1.1094 1.1064 1.1053 1.1068 -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 = 0.0001|-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 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 12 11 13 12 12 16 17 15 15 34 16 19 19 19 36 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 7 5 5 8 5 5 6 6 6 16 9 9 10 8 8 9 23 23 23 24 24 38 22 22 22 25 25 40 22 22 22 26 26 42 24 24 24 44 44 45 1 2 3 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 14 31 32 16 17 17 18 34 35 35 20 20 36 37 37 12 13 27 13 27 27 5 11 28 11 28 28 11 14 29 14 29 29 13 15 30 15 30 30 7 14 14 8 18 18 6 33 33 16 19 19 10 18 18 9 21 21 24 38 39 38 39 39 25 40 41 40 41 41 26 42 43 42 43 43 44 45 46 45 46 46 109.5786 110.1574 105.9271 123.7414 129.0563 106.9772 104.5156 118.8378 121.019 119.672 111.7673 119.1779 119.1283 119.6857 121.1825 111.5214 104.847 111.3076 103.068 111.6718 113.9905 109.6349 107.2632 108.6331 110.7259 108.6714 111.8689 113.5144 112.095 106.6793 103.018 110.4282 111.1914 107.2515 111.2592 108.0339 111.3942 108.7525 110.0304 123.7282 124.2202 112.0157 127.6024 105.0122 127.384 112.2465 121.1308 126.6157 111.2448 132.9133 115.8418 118.8621 119.1812 121.9567 126.6459 117.0442 116.3099 113.3884 109.0758 108.1245 109.4953 109.5976 106.9508 113.4495 109.0821 109.5843 109.0005 109.157 106.3191 112.457 109.0222 109.1765 109.8269 109.6685 106.5093 110.9304 111.3048 111.2528 107.7341 107.681 107.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 20 21 20 21 25 21 25 23 25 31 42 31 -1 -1 -2 181.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1847 179.7421 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 14 14 14 12 12 12 31 31 31 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 34 34 35 35 20 20 16 16 20 20 19 19 36 36 37 37 2 2 2 13 13 13 27 27 27 2 2 2 12 12 12 27 27 27 3 3 3 11 11 11 29 29 29 1 1 13 13 30 30 5 5 8 8 6 6 16 16 8 8 8 9 9 9 24 24 24 38 38 38 39 39 39 23 23 23 38 38 38 39 39 39 22 22 22 42 42 42 43 43 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 12 12 12 14 14 14 11 11 11 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 15 15 15 15 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 5 11 28 13 15 30 12 13 27 11 14 29 1 11 28 1 11 28 8 18 8 18 6 33 6 33 5 33 16 19 4 14 4 14 5 18 9 21 10 18 8 21 9 18 9 18 1 5 28 1 5 28 1 5 28 3 14 29 3 14 29 3 14 29 1 15 30 1 15 30 1 15 30 4 7 4 7 4 7 6 19 6 19 9 10 9 10 22 40 41 22 40 41 25 40 41 25 40 41 25 40 41 26 42 43 26 42 43 26 42 43 44 45 46 44 45 46 44 45 -104.6733 15.6144 136.7064 4.3175 126.3686 -112.7551 84.3745 -164.7718 -41.069 -29.0109 87.2055 -150.863 -172.433 69.4105 -53.8364 1.3845 -116.772 119.9811 -4.997 175.4053 180.0194 0.4216 -175.27 5.6308 -0.6428 -179.742 0.5622 179.6015 -0.281 179.707 -0.8265 177.0736 -172.9239 4.9762 -180.012 -0.5009 0.34 -179.6306 179.8222 -0.2197 -0.0024 179.9683 0.2591 -179.6978 179.5924 -0.3645 82.931 -157.4775 -36.0979 -29.0499 90.5416 -148.0789 -151.8276 -32.2361 89.1434 34.8902 -86.5511 154.6307 151.7071 30.2657 -88.5524 -87.0777 151.481 32.6628 -144.5144 93.5188 -27.9141 -22.115 -144.0818 94.4853 96.1701 -25.7967 -147.2297 -9.6448 172.4673 109.9722 -67.9157 -129.3418 52.7704 -0.0964 179.9134 -179.6953 0.3145 -179.9057 0.051 0.0818 -179.9614 -162.678 75.9805 -40.3321 17.4721 -103.8694 139.818 -62.3004 59.4064 175.4245 59.9957 -178.2975 -62.2795 175.9584 -62.3347 53.6833 -179.7635 58.1829 -57.8026 58.1737 -63.8799 -179.8654 -58.8492 179.0972 63.1117 -60.3274 179.7257 59.5179 61.2691 -58.6778 -178.8857 177.9913 58.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2089999999998 AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207178 0.000000 3.431950 2.530571 0.000000 2.712138 5.371674 4.620732 0.000000 2.360799 3.604877 4.692567 3.509783 0.000000 4.168981 5.868802 6.691479 3.973692 2.297298 0.000000 3.670152 5.436251 3.665096 2.266450 5.016681 5.972236 0.000000 4.480966 3.790054 5.673963 5.862899 2.504883 3.650528 7.024696 0.000000 6.447663 6.231077 7.911240 7.174233 4.122125 3.789884 8.641407 2.460660 0.000000 6.996796 7.740419 9.008575 6.971061 4.711586 3.130287 8.771853 4.240889 2.361492 0.000000 2.420462 1.427078 2.476260 4.156973 2.502141 4.667663 4.464286 3.234331 5.519264 6.731272 0.000000 1.431063 2.407535 3.555209 3.607394 1.478495 3.730678 4.604309 3.102161 5.235479 6.136767 1.556628 0.000000 2.434989 2.386147 1.411472 3.488618 3.396476 5.297670 3.114537 4.657310 6.768136 7.684409 1.552841 2.471046 0.000000 1.445230 3.294151 2.427051 2.442970 3.282328 4.981955 2.458739 5.226186 7.222882 7.786784 2.465589 2.374407 1.553218 0.000000 2.412013 4.677070 3.528918 1.215112 3.736798 4.768134 1.391388 5.919903 7.548606 7.684428 3.593533 3.390149 2.577637 1.533714 0.000000 3.705588 4.069344 5.546104 4.736140 1.402410 2.331418 6.190299 1.372196 2.742267 3.716922 3.133792 2.545463 4.315123 4.545054 4.994886 0.000000 2.859358 4.929100 5.580674 2.924361 1.441846 1.332835 4.903784 3.624613 4.551162 4.377127 3.720892 2.640610 4.208268 3.711795 3.607890 2.276295 0.000000 4.570158 5.460853 6.691998 4.933983 2.260342 1.408850 6.678911 2.493971 2.419579 2.451614 4.401467 3.692853 5.362879 5.403754 5.493174 1.435065 2.193495 0.000000 5.943019 6.412987 7.818047 6.291632 3.592500 2.602113 7.973837 2.872755 1.380511 1.369253 5.471794 4.942049 6.539875 6.748070 6.847926 2.435181 3.603557 1.426245 0.000000 5.797805 5.057758 6.936165 6.941360 3.653706 4.127806 8.184567 1.373642 1.379427 3.620224 4.545945 4.450677 5.925725 6.536583 7.107306 2.291832 4.499109 2.743990 2.378656 0.000000 6.822395 5.456752 7.504799 8.170788 4.872725 5.547067 9.217175 2.382911 2.377680 4.738320 5.256656 5.410289 6.691245 7.491533 8.208059 3.596225 5.856358 4.163767 3.650392 1.420329 0.000000 10.218086 8.283070 10.261952 11.538464 8.370153 8.914900 12.348130 5.878329 5.292270 7.354462 8.352626 8.794806 9.699849 10.737325 11.487768 7.099825 9.338809 7.511806 6.662683 4.865086 3.533653 0.000000 9.034128 6.972091 9.096640 10.600482 7.347709 8.194445 11.381916 4.855238 4.833406 7.108634 7.183823 7.605418 8.592445 9.598440 10.479887 6.170364 8.446241 6.810904 6.191346 4.068200 2.647919 1.540237 0.000000 10.697604 9.121652 11.176798 11.933322 8.678513 8.896460 12.984422 6.238950 5.125248 6.923105 9.074231 9.285487 10.472686 11.360031 12.028549 7.327548 9.492553 7.498818 6.453503 5.037771 3.882304 1.534435 2.551235 0.000000 7.797969 6.052052 8.162958 9.264531 5.983812 6.755230 10.176322 3.479216 3.463610 5.790483 6.068726 6.369372 7.502450 8.414897 9.219635 4.760918 7.032909 5.371795 4.795809 2.628769 1.208470 2.476014 1.439451 3.070304 0.000000 11.992400 10.469476 12.407152 13.035976 9.901130 9.913471 14.079359 7.514894 6.131937 7.637966 10.344700 10.596352 11.682225 12.601458 13.172737 8.524756 10.617340 8.544859 7.380292 6.252355 5.202549 2.531104 3.906551 1.526236 4.465532 0.000000 3.302161 2.092566 3.166716 4.587379 2.586740 4.475858 4.966718 2.651766 4.784348 6.121412 1.111042 2.246891 2.236264 3.328198 4.164368 2.755225 3.799627 3.976379 4.858550 3.816990 4.487335 7.499649 6.440458 8.242785 5.303921 9.447029 0.000000 2.031872 2.475586 4.139721 4.530307 2.144764 4.286020 5.545813 3.219575 5.411315 6.477955 2.250973 1.120119 3.321680 3.173392 4.327730 2.914661 3.301789 4.114650 5.253013 4.533195 5.359512 8.700396 7.407737 9.150960 6.238524 10.538649 2.950388 0.000000 3.227797 3.228315 1.997913 3.460285 3.753885 5.320615 2.857117 4.907585 6.771632 7.562498 2.227356 3.214455 1.114036 2.234070 2.617344 4.528222 4.381279 5.404602 6.503981 6.044734 6.829734 9.722071 8.749060 10.512043 7.651296 11.621858 2.416294 4.196209 0.000000 2.024857 3.621955 2.468925 3.175652 4.218600 5.966031 2.754842 6.099814 8.202850 8.818665 3.194144 3.111200 2.224207 1.116932 2.196777 5.497350 4.657177 6.409417 7.763515 7.446747 8.330355 11.529445 10.317745 12.194547 9.195826 13.480294 4.181475 3.633819 3.010813 0.000000 3.972279 0.988542 3.376992 6.111291 3.862188 6.044169 6.297861 3.378700 5.791142 7.535758 1.991927 2.912340 3.206331 4.196595 5.509653 3.984091 5.275338 5.410410 6.176106 4.517500 4.707833 7.375079 6.035312 8.253300 5.189281 9.615855 2.195389 2.825375 3.885892 4.596200 0.000000 3.544942 1.995731 0.999681 5.241940 4.821619 6.984225 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AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110954 0.000000 3.655128 2.640105 0.000000 2.812566 5.408056 4.501980 0.000000 2.398598 3.753811 4.589217 3.898667 0.000000 4.198849 5.999330 6.357894 4.378415 2.291970 0.000000 3.706459 5.115277 3.255274 2.333035 5.172063 6.162224 0.000000 4.466011 4.164742 5.689895 6.323734 2.477795 3.650411 7.261062 0.000000 6.443818 6.583780 7.751240 7.690889 4.092173 3.779467 8.938383 2.467709 0.000000 6.998896 7.993221 8.665110 7.446225 4.680368 3.111416 9.047844 4.243331 2.359721 0.000000 2.420994 1.466324 2.512400 4.429877 2.494123 4.636922 4.499434 3.317063 5.576019 6.734463 0.000000 1.454731 2.494905 3.708483 3.867240 1.479925 3.726580 4.681339 3.057890 5.199753 6.104844 1.551053 0.000000 2.447446 2.392948 1.450961 3.497766 3.182179 4.949539 3.048146 4.607620 6.614038 7.388579 1.552292 2.429849 0.000000 1.472032 3.046623 2.504127 2.482701 3.290185 4.960063 2.426212 5.260177 7.252195 7.781873 2.441400 2.391296 1.566865 0.000000 2.488298 4.540459 3.356056 1.262850 3.970623 4.990867 1.382052 6.220035 7.881822 7.974978 3.743375 3.553101 2.568362 1.542224 0.000000 3.732678 4.354161 5.449598 5.205041 1.399355 2.332623 6.423639 1.362073 2.714815 3.690190 3.185193 2.539480 4.158670 4.581227 5.294303 0.000000 2.871462 4.963860 5.285303 3.277859 1.411651 1.348640 5.026914 3.589553 4.526451 4.363911 3.640760 2.610670 3.842538 3.656532 3.778555 2.259326 0.000000 4.580796 5.683792 6.433453 5.399178 2.236441 1.406916 6.912419 2.493463 2.413120 2.444273 4.403309 3.668812 5.090199 5.401894 5.770484 1.419347 2.179312 0.000000 5.949373 6.693098 7.558412 6.790314 3.566593 2.597258 8.251804 2.875042 1.371703 1.368915 5.493898 4.913225 6.297451 6.759658 7.157749 2.411046 3.591596 1.426160 0.000000 5.790063 5.454980 6.902937 7.447241 3.627794 4.123793 8.469290 1.381124 1.380562 3.619444 4.632602 4.413677 5.862271 6.581018 7.441213 2.271119 4.470350 2.740408 2.373602 0.000000 6.822386 5.913092 7.584583 8.698175 4.863971 5.559114 9.532213 2.402908 2.392963 4.751759 5.382438 5.385382 6.728962 7.565714 8.569649 3.594472 5.841984 4.176016 3.659162 1.436206 0.000000 10.341531 8.899652 10.567367 12.245734 8.462064 8.992921 12.888766 5.995950 5.346390 7.385636 8.645100 8.888811 9.974346 10.983176 12.040584 7.185220 9.412993 7.587751 6.710134 4.952555 3.612781 0.000000 9.109307 7.539188 9.396085 11.205401 7.415942 8.267085 11.791781 4.947137 4.894289 7.160230 7.416200 7.663179 8.821190 9.773333 10.930392 6.240450 8.499687 6.881759 6.246857 4.143806 2.707996 1.556846 0.000000 10.701440 9.661935 11.365686 12.514420 8.676051 8.892424 13.412996 6.279230 5.137917 6.913201 9.270434 9.277057 10.607418 11.485298 12.459744 7.328619 9.476966 7.502437 6.448063 5.067748 3.919609 1.544622 2.592066 0.000000 7.826771 6.559238 8.345677 9.825438 6.007920 6.794697 10.532717 3.530208 3.500255 5.822991 6.241275 6.377315 7.630708 8.531762 9.619788 4.790961 7.047847 5.410751 4.826641 2.671725 1.235670 2.533028 1.472424 3.106353 0.000000 12.043563 11.051801 12.607682 13.697256 9.925820 9.917640 14.610369 7.585193 6.146012 7.610597 10.591115 10.626164 11.860235 12.787705 13.685150 8.547395 10.623919 8.558062 7.372858 6.301765 5.265376 2.567139 3.965962 1.543624 4.529210 0.000000 3.347054 2.131115 3.050085 5.107185 2.593659 4.506810 5.228404 2.696096 4.837879 6.162640 1.102853 2.210306 2.240090 3.404174 4.524023 2.803858 3.784812 4.012518 4.903681 3.873703 4.558088 7.736665 6.588753 8.401958 5.406570 9.671748 0.000000 2.088442 2.627364 4.477663 4.757377 2.110775 4.271555 5.616536 2.998633 5.235105 6.365986 2.213711 1.104084 3.364177 3.228608 4.478492 2.797708 3.294768 4.019968 5.124377 4.324541 5.138951 8.571469 7.260751 8.926686 6.042231 10.344278 2.771966 0.000000 3.018322 3.326818 2.058383 3.331538 3.153131 4.484295 3.030274 4.621896 6.307399 6.848675 2.194880 2.915985 1.101803 2.217465 2.617329 4.019219 3.544149 4.708399 5.873489 5.739994 6.707984 9.942800 8.919352 10.526306 7.674118 11.688187 2.453392 3.968296 0.000000 2.097660 3.037486 2.551225 3.236135 4.213375 6.007871 2.657282 5.999755 8.142103 8.807340 2.965917 3.066161 2.189661 1.106650 2.184555 5.469646 4.684892 6.396402 7.737992 7.359610 8.230625 11.560510 10.272646 12.134313 9.112856 13.483718 4.019242 3.653769 3.057851 0.000000 3.773247 0.987918 3.523439 6.231066 4.018610 6.259907 6.083355 3.851974 6.291131 7.937013 2.030879 2.885132 3.264468 3.950784 5.447002 4.336594 5.352775 5.736019 6.591074 5.051123 5.306237 8.130057 6.719409 8.930060 5.830112 10.349837 2.313458 2.709555 4.086721 3.971739 0.000000 3.801114 2.023792 0.998942 5.160990 4.823254 6.809106 4.023698 5.658514 7.884445 9.023551 2.460404 3.731498 1.974502 2.872483 4.013596 5.612215 5.714180 6.747083 7.831845 6.897778 7.436243 10.312118 9.058875 11.170754 8.098430 12.466968 3.054347 4.284021 2.823970 2.662213 2.855704 0.000000 2.605353 5.203222 5.195756 2.305450 2.184830 2.182245 4.311286 4.577968 5.614221 5.292592 3.956020 2.917652 3.797032 3.244965 3.028366 3.293092 1.090448 3.245860 4.637348 5.537666 6.887554 10.471136 9.518396 10.558485 8.079100 11.713818 4.332791 3.678209 3.532177 4.247207 5.745997 5.700470 0.000000 4.548036 6.114841 4.151395 2.579976 5.865870 6.545717 1.019854 8.020709 9.527160 9.418721 5.424065 5.543237 3.963674 3.377332 2.076019 7.095710 5.514750 7.423402 8.742297 9.171076 10.289815 13.651087 12.610206 14.136232 11.323565 15.286105 6.082018 6.504432 3.756930 3.642860 7.076604 4.971822 4.715260 0.000000 3.993224 4.741851 2.600355 3.242014 5.502501 6.745607 1.022504 7.366144 9.189820 9.521419 4.346327 4.828137 2.847164 2.549785 2.100485 6.691602 5.591578 7.333888 8.635351 8.598943 9.547446 12.784180 11.654110 13.418869 10.469657 14.632409 5.071697 5.722047 2.998300 2.512335 5.723304 3.337057 5.007565 1.765804 0.000000 7.934051 8.730379 9.479817 8.454359 5.580912 4.125856 10.009034 4.801760 2.545644 1.017658 7.523642 6.965164 8.248148 8.719094 8.956703 4.476366 5.360284 3.356403 2.065375 3.920029 4.813934 6.992032 6.970144 6.378063 5.746520 6.918243 6.869926 7.161436 7.708286 9.731935 8.594602 9.806412 6.305234 10.384597 10.451132 0.000000 6.958103 8.305635 8.771925 7.053427 4.778434 2.818861 8.783781 4.848222 3.282791 1.017897 6.975856 6.250897 7.454473 7.710403 7.715727 4.042902 4.160609 2.647974 2.071279 4.440067 5.666631 8.399430 8.141810 7.925484 6.778279 8.599441 6.513017 6.604665 6.854010 8.766468 8.358548 9.212610 4.949516 9.062204 9.348553 1.773251 0.000000 10.314808 8.858693 10.283930 12.042070 8.373167 8.812045 12.602632 5.967087 5.206824 7.149359 8.508724 8.866791 9.734020 10.842795 11.825459 7.092756 9.271901 7.427982 6.525298 4.903741 3.682377 1.107522 2.185727 2.180433 2.789255 2.797087 7.524248 8.684340 9.603410 11.466539 8.159025 10.102495 10.327228 13.322921 12.487128 6.743276 8.148642 0.000000 11.231989 9.600041 11.313780 13.216563 9.445008 10.069950 13.770743 6.970838 6.448457 8.491627 9.467747 9.779624 10.810184 11.846194 12.956659 8.202881 10.445671 8.665614 7.814347 5.998060 4.618041 1.108855 2.174254 2.182745 3.458913 2.804563 8.573696 9.420748 10.825487 12.365926 8.783350 10.998495 11.492612 14.556327 13.613732 8.080552 9.506150 1.781084 0.000000 9.348855 7.825970 9.894848 11.597263 7.770264 8.692958 12.256823 5.348940 5.412020 7.661940 7.816002 7.933603 9.291362 10.120409 11.336767 6.642937 8.879673 7.327804 6.738325 4.631161 3.247639 2.187412 1.109690 2.830428 2.112673 4.261146 7.098362 7.387735 9.486873 10.559203 6.951685 9.487341 9.878774 13.107337 12.130668 7.483068 8.631076 3.097652 2.512447 0.000000 9.155789 7.245142 9.051149 11.294762 7.635917 8.699352 11.662152 5.232251 5.543951 7.851292 7.269712 7.722653 8.639862 9.687217 10.899889 6.566540 8.805582 7.349861 6.854921 4.638930 3.248618 2.193107 1.108576 3.537292 2.113829 4.755658 6.435706 7.355252 8.786285 10.111524 6.399487 8.654588 9.781409 12.505339 11.430319 7.734190 8.807577 2.532845 2.462913 1.775296 0.000000 9.933010 9.150061 10.778991 11.631088 7.817461 7.877927 12.638884 5.500786 4.118877 5.818178 8.626605 8.533309 9.925515 10.749543 11.649382 6.444139 8.530623 6.503327 5.395376 4.213110 3.256357 2.173909 2.815668 1.106982 2.759514 2.183424 7.768724 8.232388 9.791911 11.457309 8.486956 10.652403 9.617238 13.328793 12.708027 5.284204 6.827884 2.529620 3.091758 3.158361 3.839986 0.000000 10.889917 9.878323 11.772369 12.848591 8.961974 9.266663 13.809750 6.582479 5.608909 7.405168 9.581187 9.485830 10.989461 11.767976 12.802167 7.654268 9.798277 7.890647 6.900429 5.452890 4.292325 2.177713 2.816055 1.109413 3.442735 2.183200 8.795652 9.014475 10.998351 12.365253 9.098177 11.513328 10.863936 14.566936 13.822820 6.907732 8.400941 3.093254 2.530206 2.600242 3.802716 1.776003 0.000000 12.038735 11.048128 12.399185 13.528535 9.864247 9.757386 14.378268 7.580464 6.029734 7.373364 10.505030 10.627141 11.682792 12.688238 13.513753 8.482712 10.507809 8.422001 7.205527 6.278274 5.335138 2.835552 4.288842 2.197050 4.706007 1.106376 9.528388 10.457797 11.422537 13.426505 10.403455 12.324563 11.594220 15.011672 14.396473 6.653587 8.345134 2.612600 3.174237 4.824639 4.963806 2.544370 3.108625 0.000000 12.422176 11.668726 13.243980 14.008339 10.250777 10.052284 15.072908 8.001105 6.346619 7.560970 11.140601 11.038675 12.405956 13.245944 14.088670 8.861439 10.847330 8.736294 7.479538 6.676783 5.782767 3.530683 4.786096 2.200994 5.187338 1.105333 10.256594 10.738699 12.211356 13.977127 10.990358 13.134971 11.934341 15.721915 15.161671 6.789934 8.513620 3.814360 3.818156 4.953566 5.677550 2.532893 2.527668 1.786289 0.000000 12.847987 11.662617 13.276418 14.598358 10.803268 10.921434 15.425267 8.406437 7.142161 8.694167 11.307949 11.413963 12.605412 13.569265 14.527734 9.444491 11.571534 9.545538 8.404170 7.178152 6.030028 2.834304 4.287652 2.201430 5.140074 1.106775 10.388223 11.091538 12.479032 14.215795 10.911244 13.079566 12.658444 16.129238 15.395993 8.018083 9.688578 3.157739 2.618551 4.477679 4.930743 3.111278 2.554040 1.786848 1.787004 0.000000 0.3848714 0.0834800 0.0717080 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= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 19306 NPrTT= 99396 LenC2= 14775 LenP2D= 45268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.03D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1249.01219031229 -1248.96240431019 0.049786002098 -1249.35781457429 -0.395410264098 -1249.25483071610 0.102983858190 -1249.45296501841 -0.198134302305 -1249.47411687115 -0.021151852739 -1249.47508487407 -0.000968002924 -1249.47540948100 -0.000324606931 -1249.47545935216 -0.000049871156 -1249.47557122383 -0.000111871668 -1249.47557495891 -0.000003735085 -1249.47557275159 0.000002207317 -1249.47557696290 -0.000004211307 -1249.47557709515 -0.000000132254 -1249.47557710068 -0.000000005529 -1249.47557710101 -0.000000000330 -1249.47557710108 -0.000000000062 -1249.47557710110 -0.000000000021 -1249.47557710 18 1.244441117682e+03 -7.481434572554e+03 2.706333469752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -2.33871428e-02 7.92726264e-01 1.08266283e+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 8 8 8 8 7 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 1 0.002570682 0.001140406 -0.012584847 -0.007959511 0.026104888 0.001529643 0.010084982 0.027025431 0.015769223 -0.014579586 -0.054784665 -0.037225335 -0.007046781 -0.013301462 -0.002234909 -0.007868980 -0.010859934 -0.001583524 -0.002884383 0.004667452 -0.003168722 0.014127185 0.002054278 -0.000561177 0.003825954 -0.005652061 -0.001709547 0.005022036 0.002902223 0.000148438 -0.008097310 -0.008129576 -0.006498044 -0.006810298 -0.007858784 -0.008639104 0.004522804 -0.012766934 0.006748244 0.011293408 -0.002168578 -0.006201151 0.027107642 0.040472749 0.043184610 -0.009580681 -0.006435868 -0.000727715 -0.001047589 0.019988129 -0.000548678 0.008344018 0.009513071 0.001357144 -0.004275655 0.005632719 0.002032704 0.006347510 -0.010813290 -0.002518681 0.030575632 -0.025992163 -0.007105643 -0.004096539 0.000831098 0.002125115 -0.007398433 0.020742715 0.004863079 0.003330496 -0.003010048 -0.002089279 -0.020858581 0.022560935 0.004027186 -0.003458563 -0.004298030 -0.002576701 0.005789531 -0.002657165 -0.005021353 -0.006651920 -0.004493334 0.010823510 -0.000674778 -0.000554236 -0.009760627 -0.003572405 -0.004576564 0.011542134 0.001890820 0.001511530 -0.002138609 -0.004424274 -0.006349158 0.000853635 -0.005620841 0.000188377 0.000987311 0.000950624 -0.009985735 -0.000504230 0.000560295 0.013709438 0.004534832 -0.009847401 0.001804841 0.000896599 0.007650852 -0.004230870 -0.001205335 0.000882127 -0.000192737 -0.000873066 -0.001208011 0.001184342 -0.001151840 -0.000463655 -0.002389061 0.003220591 -0.000312524 -0.002575865 -0.002375882 -0.000403202 0.001433525 0.001421853 -0.000340453 0.002151398 -0.000202490 0.002117019 -0.003229411 0.005320611 -0.003159997 -0.003825783 -0.004058863 -0.004351267 0.005511768 0.001878886 0.054784665 0.011338143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.49704713568 -1249.49705811280 -0.000010977118 -1249.49705795873 0.000000154068 -1249.49705817139 -0.000000212664 -1249.49705818253 -0.000000011134 -1249.49705818673 -0.000000004201 -1249.49705818701 -0.000000000284 -1249.49705818702 -0.000000000011 -1249.49705819 8 1.243752590888e+03 -7.441806436722e+03 2.686683411736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.806075 -18.797490 -18.783871 -18.748875 -14.067021 -14.033055 -14.023207 -14.005575 -14.001265 -13.996240 -10.018983 -10.018386 -9.994865 -9.989590 -9.987585 -9.986084 -9.978671 -9.975498 -9.963066 -9.935458 -9.922990 -9.911883 -9.902473 -9.897824 -9.886676 -9.878801 -0.999861 -0.973633 -0.959660 -0.949391 -0.948273 -0.903883 -0.862940 -0.842209 -0.824768 -0.792990 -0.736599 -0.730059 -0.716620 -0.706592 -0.683889 -0.653308 -0.623474 -0.610484 -0.602155 -0.580134 -0.574899 -0.554128 -0.538345 -0.527160 -0.519304 -0.512028 -0.508224 -0.502766 -0.488904 -0.476168 -0.458459 -0.455037 -0.442944 -0.438023 -0.425825 -0.421058 -0.411097 -0.408741 -0.400110 -0.398505 -0.390743 -0.384817 -0.383722 -0.378343 -0.360700 -0.357959 -0.346333 -0.340227 -0.332113 -0.326925 -0.324399 -0.319975 -0.306467 -0.299011 -0.286689 -0.279167 -0.271961 -0.269041 -0.263827 -0.249485 -0.246074 -0.243935 -0.240691 -0.233229 -0.228152 -0.221532 -0.215560 -0.201589 -0.193098 -0.072993 -0.043363 -0.038635 -0.011485 -0.008735 0.013330 0.021257 0.054955 0.058143 0.061607 0.065214 0.080908 0.081990 0.085370 0.096744 0.100968 0.105459 0.110014 0.112546 0.116218 0.119706 0.121231 0.130217 0.131887 0.134495 0.144793 0.146883 0.149677 0.153856 0.157802 0.166222 0.170173 0.175993 0.180735 0.182711 0.190475 0.194377 0.199226 0.201760 0.206469 0.211447 0.215302 0.218696 0.225328 0.235450 0.237301 0.245051 0.247827 0.252729 0.255373 0.260952 0.271679 0.276217 0.276693 0.287194 0.291770 0.293338 0.298852 0.303229 0.304360 0.310843 0.320000 0.321190 0.329317 0.335895 0.343650 0.347040 0.350782 0.352543 0.359597 0.364700 0.367788 0.375127 0.382213 0.390231 0.393817 0.401389 0.408698 0.412808 0.414865 0.416088 0.421337 0.431150 0.435997 0.445852 0.453117 0.464732 0.468265 0.469833 0.475785 0.487826 0.494622 0.497474 0.510942 0.514590 0.522303 0.529267 0.536178 0.540553 0.545544 0.560518 0.581552 0.590349 0.591648 0.603042 0.611302 0.622441 0.632330 0.644440 0.660107 0.667778 0.683668 0.694778 0.706014 0.723677 0.730462 0.743491 0.758638 0.765132 0.772676 0.783918 0.788695 0.810026 0.816154 0.834142 0.845947 0.861436 0.864197 0.874433 0.882325 0.887294 0.898805 0.913984 0.932611 0.936984 0.945504 0.958672 0.966575 0.971511 0.982218 0.987362 0.994929 1.009427 1.015627 1.023794 1.029809 1.036879 1.054295 1.065417 1.081546 1.084103 1.090747 1.097563 1.101243 1.114240 1.117386 1.120565 1.140641 1.157071 1.167611 1.202580 1.207096 1.226697 1.233486 1.291156 1.316814 1.334780 1.347811 1.375445 1.390403 1.404867 1.462789 1.488725 1.506251 1.577471 1.659697 1.694652 1.773542 1.793669 22.329878 22.382715 22.405822 22.464642 22.497561 22.525443 22.548856 22.576163 22.582722 22.591342 22.617426 22.631496 22.657682 22.669181 22.719259 22.843333 31.433696 31.466031 31.504354 31.535020 31.563231 31.577804 41.470861 41.511412 41.540998 41.551222 29.118355 29.116566 29.118019 29.117523 22.043516 22.045864 22.045722 22.045803 22.047239 22.045822 15.957619 15.959119 15.956129 15.957857 15.956688 15.958196 15.956777 15.952020 15.955096 15.950845 15.957836 15.951882 15.951535 15.958650 15.958799 15.957766 2.221351 2.474357 2.330557 2.518906 2.228476 1.861133 1.947220 2.127685 2.057117 2.130614 1.445089 1.869166 1.773390 1.760187 1.592458 1.648155 1.739612 1.728191 1.690708 1.734005 1.550290 1.735444 1.635477 1.383539 1.304296 1.465494 1.521136 1.678615 1.527743 1.569258 1.622187 1.532188 1.547365 1.334930 1.535110 1.544977 1.316166 1.598959 1.222830 1.619012 1.491341 1.194902 1.576163 1.011540 1.528068 2.112401 1.654757 1.131249 1.756309 1.673527 2.183569 1.107554 2.113007 1.296825 1.196765 1.050166 2.205531 2.035512 1.423580 2.311625 2.069833 2.070971 1.901170 1.555627 1.695891 1.510698 2.335037 1.926294 1.591750 1.702669 1.901973 2.166331 1.953925 1.886792 1.649334 1.935378 1.775309 1.700591 1.626530 1.603371 1.846330 1.157549 1.395876 1.699660 1.306273 1.408879 1.870060 1.272629 2.056484 1.291367 1.376265 1.670659 1.787462 1.423866 1.573565 1.431510 1.689289 1.516305 1.607057 1.447663 1.960736 1.568496 1.276575 1.860526 1.730287 1.353653 1.738818 1.407075 1.755083 1.830249 1.647776 1.638569 1.531326 1.599191 1.618812 1.995810 1.862387 1.484331 1.550189 1.691880 1.237284 1.645520 1.586352 1.491161 1.854754 1.465879 1.749026 1.436037 1.604567 1.725633 1.588802 1.937815 1.705239 1.476649 2.162535 2.390418 1.890668 2.017768 1.690325 2.298718 2.018228 1.731322 1.628480 1.905273 1.849077 1.901213 2.104721 2.017316 2.026731 2.421235 2.297886 1.973746 2.045417 2.050174 2.377237 2.299013 2.206218 2.360283 2.268934 2.198059 2.303136 1.977845 2.321528 2.303629 2.054013 2.394808 1.989085 2.389212 1.857791 2.169291 2.646324 2.382429 2.467101 2.460420 2.306282 2.036649 2.042382 2.034977 2.232964 2.204345 2.264634 2.287840 2.185001 2.394480 2.293253 2.206652 2.283518 2.428776 2.680269 2.660299 2.725198 2.773268 2.827508 2.821549 2.738106 3.022183 2.771948 2.756911 2.875993 2.777356 2.840589 2.920697 3.149995 3.130604 2.990816 2.999706 3.120088 2.926163 2.788914 2.960674 2.853410 2.868500 2.914190 2.807733 2.784888 2.829728 2.627621 2.825818 2.703231 2.769975 2.692930 2.808736 2.836129 2.927797 2.603185 2.886544 2.938547 3.173848 2.801285 2.865668 2.563186 2.896154 2.983475 3.221588 3.080052 3.038117 3.144986 3.019928 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0.204383 0.00000 -4.01159033e-01 1.18637688e+00 1.13266915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0196 3.0155 2.8790 4.2920 -135.0377 -135.8192 -155.7463 7.8987 17.0319 -0.1452 7.1633 6.3819 -13.5452 7.8987 17.0319 -0.1452 25.1148 -60.1686 76.3061 -76.7613 41.7015 138.7121 -5.8769 -27.6720 23.1373 -31.6713 -14084.4223 -2291.9375 -1103.6832 311.2633 191.1692 652.1569 -272.1567 -598.6031 -429.6697 -2846.8645 -2671.0623 -601.6109 -213.5715 -89.1741 127.5483 0 -1249.4970582 9.625E-9 2.355E-5 5.325765,4.7447514,-10.0705164,5.8724927,12.6627987,-0.1079404 C01 [X(C16H20N6O4)] -0.401159 1.1863769 1.1326692 @ -0.000066785 0.000001253 -0.000042104 -0.000010521 -0.000054241 -0.000020508 -0.000016290 -0.000019440 0.000002483 0.000013044 -0.000002306 -0.000003575 -0.000076811 -0.000036837 -0.000044586 0.000001433 0.000041199 -0.000080720 0.000017991 -0.000012489 -0.000019989 -0.000010156 -0.000003729 -0.000018834 -0.000012948 0.000022789 -0.000008778 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0.000006855 -0.000005521 0.000002933 0.000006385 0.000001384 0.000001538 -0.000000954 0.000001294 0.000003743 0.000001882 -0.000007025 -0.000000851 -0.000007271 -0.000002198 -0.000007633 -0.000009107 0.000001104 -0.000004327 0.000003947 -0.000002335 -0.000003168 0.000001890 0.000000976 0.000000933 0.000004664 0.000003075 0.000001968 0.000007441 0.000001545 -0.000001798 0.000004599 340.2089999999998 AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000197459 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H20N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2089999999998 0 1 AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24725.inp" -scrdir="/scratch/" chk=000197459-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 000197459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000063 0.090520 0.025461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.8733812305 300 704 300 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2089999999998 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5.576018 6.734463 0.000000 1.454732 2.494905 3.708483 3.867240 1.479924 3.726580 4.681340 3.057889 5.199752 6.104844 1.551054 0.000000 2.447447 2.392948 1.450960 3.497766 3.182179 4.949539 3.048147 4.607620 6.614038 7.388580 1.552292 2.429850 0.000000 1.472032 3.046623 2.504127 2.482701 3.290185 4.960063 2.426212 5.260176 7.252195 7.781873 2.441400 2.391296 1.566865 0.000000 2.488298 4.540459 3.356057 1.262849 3.970623 4.990867 1.382052 6.220035 7.881821 7.974978 3.743375 3.553101 2.568362 1.542224 0.000000 3.732678 4.354161 5.449598 5.205041 1.399355 2.332623 6.423639 1.362072 2.714814 3.690190 3.185193 2.539480 4.158671 4.581227 5.294303 0.000000 2.871462 4.963860 5.285302 3.277859 1.411651 1.348640 5.026914 3.589552 4.526451 4.363911 3.640761 2.610670 3.842538 3.656531 3.778554 2.259326 0.000000 4.580796 5.683792 6.433452 5.399178 2.236441 1.406916 6.912418 2.493462 2.413120 2.444274 4.403309 3.668812 5.090199 5.401893 5.770483 1.419346 2.179311 0.000000 5.949373 6.693098 7.558412 6.790314 3.566593 2.597258 8.251804 2.875042 1.371703 1.368916 5.493897 4.913225 6.297451 6.759658 7.157749 2.411045 3.591596 1.426161 0.000000 5.790063 5.454979 6.902936 7.447241 3.627794 4.123793 8.469289 1.381124 1.380562 3.619445 4.632601 4.413677 5.862270 6.581017 7.441213 2.271119 4.470350 2.740409 2.373602 0.000000 6.822387 5.913092 7.584583 8.698175 4.863972 5.559114 9.532214 2.402908 2.392962 4.751759 5.382438 5.385382 6.728962 7.565714 8.569649 3.594472 5.841984 4.176017 3.659161 1.436205 0.000000 10.341532 8.899652 10.567367 12.245734 8.462065 8.992921 12.888766 5.995951 5.346390 7.385637 8.645100 8.888811 9.974346 10.983176 12.040584 7.185220 9.412993 7.587752 6.710134 4.952555 3.612781 0.000000 9.109307 7.539188 9.396085 11.205401 7.415943 8.267085 11.791781 4.947138 4.894289 7.160231 7.416200 7.663179 8.821190 9.773333 10.930391 6.240449 8.499687 6.881759 6.246857 4.143806 2.707996 1.556846 0.000000 10.701441 9.661935 11.365685 12.514420 8.676052 8.892423 13.412996 6.279230 5.137917 6.913200 9.270434 9.277057 10.607418 11.485297 12.459743 7.328618 9.476966 7.502437 6.448062 5.067748 3.919609 1.544623 2.592066 0.000000 7.826772 6.559238 8.345676 9.825438 6.007920 6.794697 10.532717 3.530209 3.500255 5.822992 6.241275 6.377315 7.630708 8.531762 9.619789 4.790961 7.047847 5.410752 4.826642 2.671725 1.235670 2.533028 1.472424 3.106353 0.000000 12.043564 11.051801 12.607682 13.697257 9.925820 9.917639 14.610369 7.585194 6.146012 7.610597 10.591114 10.626163 11.860235 12.787704 13.685150 8.547395 10.623919 8.558062 7.372858 6.301765 5.265375 2.567139 3.965962 1.543624 4.529210 0.000000 3.347054 2.131115 3.050084 5.107185 2.593658 4.506810 5.228404 2.696096 4.837878 6.162640 1.102853 2.210306 2.240090 3.404174 4.524023 2.803858 3.784811 4.012517 4.903680 3.873702 4.558088 7.736665 6.588753 8.401958 5.406570 9.671748 0.000000 2.088442 2.627364 4.477663 4.757376 2.110775 4.271555 5.616536 2.998634 5.235105 6.365987 2.213712 1.104083 3.364178 3.228607 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4.023698 5.658514 7.884445 9.023553 2.460404 3.731499 1.974502 2.872483 4.013596 5.612216 5.714180 6.747084 7.831846 6.897777 7.436244 10.312119 9.058875 11.170755 8.098431 12.466968 3.054348 4.284021 2.823970 2.662212 2.855704 0.000000 2.605353 5.203222 5.195756 2.305450 2.184830 2.182246 4.311286 4.577968 5.614221 5.292593 3.956020 2.917652 3.797032 3.244964 3.028365 3.293093 1.090448 3.245860 4.637348 5.537666 6.887554 10.471137 9.518396 10.558485 8.079100 11.713818 4.332791 3.678208 3.532177 4.247207 5.745997 5.700470 0.000000 4.548036 6.114841 4.151396 2.579975 5.865869 6.545716 1.019854 8.020709 9.527159 9.418722 5.424065 5.543237 3.963674 3.377332 2.076019 7.095710 5.514749 7.423401 8.742297 9.171076 10.289815 13.651087 12.610206 14.136232 11.323565 15.286104 6.082018 6.504432 3.756930 3.642859 7.076603 4.971822 4.715260 0.000000 3.993224 4.741851 2.600355 3.242014 5.502501 6.745606 1.022504 7.366143 9.189819 9.521419 4.346327 4.828138 2.847164 2.549785 2.100486 6.691602 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5.543951 7.851293 7.269712 7.722653 8.639862 9.687217 10.899889 6.566540 8.805582 7.349861 6.854921 4.638930 3.248618 2.193107 1.108576 3.537292 2.113829 4.755658 6.435706 7.355252 8.786284 10.111523 6.399487 8.654589 9.781410 12.505338 11.430319 7.734190 8.807578 2.532845 2.462913 1.775297 0.000000 9.933010 9.150061 10.778991 11.631088 7.817461 7.877927 12.638884 5.500786 4.118877 5.818178 8.626604 8.533308 9.925515 10.749542 11.649382 6.444139 8.530623 6.503327 5.395376 4.213110 3.256356 2.173909 2.815668 1.106981 2.759514 2.183423 7.768724 8.232389 9.791911 11.457308 8.486956 10.652403 9.617238 13.328793 12.708027 5.284204 6.827884 2.529620 3.091758 3.158361 3.839986 0.000000 10.889918 9.878323 11.772369 12.848592 8.961974 9.266663 13.809750 6.582479 5.608909 7.405168 9.581187 9.485829 10.989462 11.767976 12.802167 7.654268 9.798277 7.890648 6.900429 5.452890 4.292325 2.177713 2.816055 1.109413 3.442736 2.183200 8.795652 9.014476 10.998351 12.365253 9.098177 11.513328 10.863937 14.566936 13.822820 6.907732 8.400941 3.093254 2.530206 2.600242 3.802717 1.776003 0.000000 12.038736 11.048128 12.399185 13.528536 9.864247 9.757386 14.378268 7.580464 6.029734 7.373364 10.505031 10.627141 11.682793 12.688238 13.513753 8.482712 10.507810 8.422002 7.205527 6.278274 5.335138 2.835553 4.288843 2.197051 4.706008 1.106376 9.528388 10.457797 11.422538 13.426505 10.403455 12.324564 11.594220 15.011672 14.396473 6.653587 8.345134 2.612601 3.174238 4.824639 4.963807 2.544370 3.108625 0.000000 12.422176 11.668726 13.243979 14.008339 10.250776 10.052283 15.072907 8.001105 6.346619 7.560970 11.140601 11.038674 12.405956 13.245943 14.088669 8.861439 10.847330 8.736293 7.479537 6.676783 5.782766 3.530683 4.786096 2.200993 5.187338 1.105333 10.256593 10.738699 12.211356 13.977127 10.990357 13.134971 11.934340 15.721914 15.161670 6.789934 8.513619 3.814360 3.818156 4.953565 5.677551 2.532892 2.527668 1.786289 0.000000 12.847987 11.662617 13.276417 14.598358 10.803268 10.921434 15.425267 8.406437 7.142161 8.694167 11.307949 11.413963 12.605412 13.569265 14.527733 9.444490 11.571534 9.545539 8.404170 7.178152 6.030027 2.834304 4.287652 2.201430 5.140074 1.106775 10.388223 11.091538 12.479032 14.215794 10.911244 13.079567 12.658444 16.129238 15.395993 8.018083 9.688578 3.157740 2.618551 4.477678 4.930743 3.111278 2.554039 1.786848 1.787004 0.000000 C16H20N6O4 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 0 340.2089999999998 AuxInfo=1/0/N:26,24,22,23,25,21,17,20,18,13,11,14,19,15,16,12,10,7,6,9,8,5,3,2,4,1/CRV:5.2,6.2,7.3,8.3,9.3,13.3,14.3,15.3,19.2,20.2,21.2,25.1/rA:46OOOO1NN2NN2N2NCCCCC3C3C3C3C3C3C2CCCC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s7s14;s5s8;s5s6;s6s16;s9s10s18;s8s9;s20;;s22;s22;s21s23;s24;s11;s12;s13;s14;s2;s3;s17;s7;s7;s10;s10;s22;s22;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848714 0.0834800 0.0717080 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= 19306 NPrTT= 99396 LenC2= 14775 LenP2D= 45268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.03D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1249.05050494483 -1248.94929022417 0.101214720658 -1249.35431952790 -0.405029303729 -1249.21662845550 0.137691072406 -1249.45127383255 -0.234645377056 -1249.49538830815 -0.044114475602 -1249.49636428448 -0.000975976322 -1249.49680492381 -0.000440639331 -1249.49688454442 -0.000079620616 -1249.49689062829 -0.000006083870 -1249.49705598938 -0.000165361084 -1249.49705908691 -0.000003097534 -1249.49705538851 0.000003698398 -1249.49706146257 -0.000006074061 -1249.49706163568 -0.000000173105 -1249.49706164368 -0.000000008004 -1249.49706164447 -0.000000000785 -1249.49706164454 -0.000000000072 -1249.49706164462 -0.000000000082 -1249.49706164 19 1.243752449387e+03 -7.441806010888e+03 2.686683118625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 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= 630000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.31D+02 1.84D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.40D+02 3.34D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.20D+00 6.62D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.15D-03 2.71D-03. 100 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 2.10D-07 3.20D-05. 17 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.07D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 4.60D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.066 -25.262 252.340 -0.270 10.817 137.176 547.561 -59.465 509.009 8.907 29.322 237.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6086S 2017-10-30T14:21:53.000+01:00 -18.80608 -18.79751 -18.78388 -18.74887 -14.06702 -14.03306 -14.02321 -14.00557 -14.00128 -13.99625 -10.01898 -10.01839 -9.99487 -9.98959 -9.98759 -9.98608 -9.97866 -9.97550 -9.96308 -9.93546 -9.92299 -9.91188 -9.90247 -9.89782 -9.88668 -9.87880 -0.99987 -0.97364 -0.95966 -0.94940 -0.94828 -0.90388 -0.86294 -0.84221 -0.82477 -0.79299 -0.73660 -0.73006 -0.71662 -0.70659 -0.68389 -0.65331 -0.62347 -0.61048 -0.60216 -0.58014 -0.57490 -0.55413 -0.53834 -0.52716 -0.51930 -0.51203 -0.50823 -0.50277 -0.48891 -0.47617 -0.45846 -0.45503 -0.44295 -0.43802 -0.42583 -0.42106 -0.41110 -0.40874 -0.40011 -0.39851 -0.39074 -0.38482 -0.38372 -0.37834 -0.36070 -0.35796 -0.34634 -0.34023 -0.33212 -0.32693 -0.32441 -0.31997 -0.30647 -0.29901 -0.28669 -0.27917 -0.27197 -0.26904 -0.26383 -0.24950 -0.24608 -0.24394 -0.24069 -0.23323 -0.22815 -0.22153 -0.21556 -0.20159 -0.19310 -0.07299 -0.04336 -0.03863 -0.01150 -0.00874 0.01334 0.02126 0.05495 0.05814 0.06160 0.06521 0.08091 0.08199 0.08537 0.09673 0.10097 0.10546 0.11001 0.11254 0.11621 0.11971 0.12123 0.13022 0.13189 0.13449 0.14477 0.14688 0.14967 0.15385 0.15780 0.16622 0.17017 0.17598 0.18073 0.18273 0.19043 0.19437 0.19921 0.20176 0.20646 0.21145 0.21529 0.21868 0.22528 0.23545 0.23726 0.24501 0.24781 0.25268 0.25538 0.26095 0.27167 0.27620 0.27669 0.28717 0.29175 0.29333 0.29882 0.30322 0.30435 0.31081 0.31999 0.32118 0.32931 0.33591 0.34361 0.34702 0.35076 0.35251 0.35956 0.36470 0.36778 0.37511 0.38219 0.39019 0.39380 0.40138 0.40869 0.41279 0.41486 0.41607 0.42135 0.43108 0.43601 0.44585 0.45309 0.46471 0.46826 0.46983 0.47578 0.48781 0.49462 0.49747 0.51094 0.51456 0.52231 0.52926 0.53618 0.54055 0.54555 0.56053 0.58154 0.59031 0.59166 0.60304 0.61130 0.62243 0.63233 0.64441 0.66011 0.66776 0.68369 0.69480 0.70601 0.72367 0.73046 0.74348 0.75864 0.76513 0.77266 0.78392 0.78870 0.81003 0.81615 0.83413 0.84594 0.86143 0.86420 0.87441 0.88233 0.88728 0.89881 0.91396 0.93260 0.93699 0.94551 0.95866 0.96658 0.97151 0.98221 0.98736 0.99492 1.00942 1.01561 1.02379 1.02978 1.03687 1.05429 1.06541 1.08156 1.08407 1.09074 1.09751 1.10124 1.11421 1.11739 1.12056 1.14065 1.15706 1.16761 1.20261 1.20711 1.22672 1.23351 1.29115 1.31681 1.33474 1.34781 1.37544 1.39039 1.40485 1.46275 1.48872 1.50620 1.57749 1.65969 1.69466 1.77354 1.79364 22.32988 22.38272 22.40582 22.46465 22.49755 22.52544 22.54886 22.57617 22.58272 22.59134 22.61743 22.63150 22.65768 22.66918 22.71926 22.84334 31.43369 31.46603 31.50435 31.53502 31.56322 31.57780 41.47085 41.51140 41.54100 41.55121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.242197 -0.490569 -0.452356 -0.248809 -0.227039 -0.079472 -0.603094 -0.049257 -0.054779 -0.620426 -0.181899 -0.092799 -0.172256 -0.153894 0.207210 0.150601 -0.225135 -0.151045 0.153663 -0.117307 -0.131470 -0.338143 -0.488247 -0.351979 0.136929 -0.690515 0.298627 0.286406 0.278724 0.260728 0.382606 0.377251 0.344749 0.338846 0.346794 0.330202 0.346761 0.205114 0.194820 0.229015 0.234844 0.234662 0.189198 0.212265 0.218273 0.204400 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 O O O O N N N N N N C C C C C C C C C C C C C C C C -0.242197 -0.107963 -0.075104 -0.248809 -0.227039 -0.079472 0.082545 -0.049257 -0.054779 0.056537 0.116727 0.193608 0.106468 0.106834 0.207210 0.150601 0.119614 -0.151045 0.153663 -0.117307 -0.131470 0.061791 -0.024388 0.071881 0.136929 -0.055577 0.00000 3.78474027e-01 -1.52047602e+00 6.29158441e-01 3.43065832e+02 -2.52620849e+01 2.52339888e+02 -2.69583788e-01 1.08165831e+01 1.37175508e+02 -4.5052 -2.5424 -0.0009 -0.0003 0.0004 7.9973 13.7683 18.9016 23.9597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3800 18.8209 23.8420 37.3477 50.7898 58.2779 64.2632 67.6140 82.3621 84.9985 113.2387 140.1314 152.0662 176.6187 196.6393 225.9437 233.0758 245.3027 247.4910 261.1001 269.5373 284.7091 298.5953 316.9310 325.4316 332.6713 338.5463 366.0813 393.0193 400.4232 429.1434 461.6538 513.6237 523.7088 533.4562 546.6570 551.3496 553.6343 558.8078 599.3228 604.9767 628.9320 634.2960 643.3911 660.1058 671.4855 684.8575 717.8805 727.8515 744.2649 750.5543 793.2676 801.2288 806.6367 836.6019 859.0068 880.9560 884.8089 893.0978 919.0027 925.5286 953.1863 985.4633 1009.6474 1014.6709 1015.8543 1039.8985 1053.1719 1062.3909 1067.7473 1078.8257 1093.2638 1105.3562 1110.2883 1164.6861 1173.0563 1191.6805 1199.2231 1207.6079 1225.3505 1230.3103 1249.7659 1263.7000 1272.0603 1282.9874 1287.7091 1290.6699 1301.9888 1303.2674 1314.8895 1326.0889 1335.7365 1351.3739 1356.9150 1362.6469 1380.0427 1388.7271 1390.4913 1403.3265 1413.6406 1450.3593 1462.3712 1464.3413 1475.5415 1478.7244 1486.3991 1540.1707 1574.9130 1603.1231 1629.7805 1653.0920 2273.3804 2963.9954 2970.2664 2972.6659 2978.8452 3012.5375 3012.9289 3021.2841 3045.6110 3046.3972 3059.4808 3069.9443 3073.2014 3076.0758 3205.4974 3444.2252 3488.9302 3539.5241 3608.6445 3648.5171 3695.0708 4.3151 4.5368 4.7025 5.3535 4.9744 3.7344 5.6451 3.6354 3.7110 3.6659 5.6056 4.6332 5.2140 4.5898 4.7596 1.8367 2.0317 4.1169 2.5132 3.8582 5.3909 6.5202 6.3314 2.5440 1.6377 5.4764 4.9020 5.4210 4.2422 4.2418 6.2604 7.5027 1.2361 6.6913 1.4286 1.0961 1.6575 2.4384 2.6834 1.2084 3.3065 5.0509 5.1107 5.6262 9.2415 5.0037 3.3071 10.8748 3.4181 1.9134 2.9763 9.3592 5.9184 1.9379 2.8510 3.7669 2.8317 2.1841 1.3840 3.6601 1.3918 2.4658 3.3105 3.3548 3.3416 4.6875 4.7803 4.3914 2.4305 3.0142 2.2226 1.8379 2.6322 1.8955 1.2482 3.5103 1.8344 1.3965 1.3314 1.9695 1.3337 2.9716 1.3610 1.3149 4.5571 1.2544 3.0348 1.2219 1.3873 1.4685 1.4275 1.5530 2.5135 1.5832 4.7466 1.4489 1.2128 1.2515 4.6218 6.2486 1.0872 3.2358 1.1937 1.0551 1.0425 1.0841 7.7674 2.0248 1.3381 2.4917 4.5397 11.8623 1.0588 1.0507 1.0466 1.0621 1.0979 1.0846 1.0973 1.1031 1.0874 1.0883 1.1010 1.0994 1.0882 1.1031 1.0643 1.0460 1.0442 1.0670 1.1039 1.1057 0.0004 0.0009 0.0016 0.0044 0.0076 0.0075 0.0137 0.0098 0.0148 0.0156 0.0424 0.0536 0.0710 0.0844 0.1084 0.0552 0.0650 0.1460 0.0907 0.1550 0.2308 0.3114 0.3326 0.1506 0.1022 0.3571 0.3310 0.4280 0.3861 0.4007 0.6793 0.9421 0.1921 1.0813 0.2395 0.1930 0.2969 0.4404 0.4937 0.2557 0.7130 1.1771 1.2115 1.3722 2.3726 1.3293 0.9139 3.3020 1.0669 0.6245 0.9878 3.4700 2.2386 0.7429 1.1757 1.6377 1.2948 1.0074 0.6504 1.8213 0.7024 1.3199 1.8942 2.0149 2.0270 2.8500 3.0457 2.8698 1.6163 2.0247 1.5241 1.2942 1.8948 1.3767 0.9976 2.8460 1.5349 1.1833 1.1440 1.7423 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