Gaussian 09 GINC-KIMIK2077 CBGUSER 000225227 EM64L-G09RevD.01 10-Dec-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 258.17139999999984 0 1 AuxInfo=1/0/N:19,20,13,11,12,9,10,8,15,16,17,14,18,3,4,5,6,7,1,2/E:(4,5)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:39O1O1NNN2NNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3s4s5;s4;s5s6s15;s1s7s15;s2s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26621.inp" -scrdir="/scratch/" chk=000225227.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225227 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 16 16 14 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 19 19 19 20 20 20 17 18 8 14 32 14 15 33 14 16 16 18 19 17 18 20 9 10 21 11 22 23 12 24 25 13 26 27 13 28 29 30 31 16 17 34 35 36 37 38 39 1.2147 1.2167 1.5022 1.4006 1.0249 1.4037 1.4154 1.0043 1.3885 1.3928 1.39 1.4348 1.4827 1.4453 1.4234 1.4892 1.5418 1.5413 1.1257 1.5336 1.1083 1.1085 1.5319 1.1082 1.1087 1.5341 1.1062 1.1075 1.5343 1.1075 1.1058 1.1076 1.1061 1.4185 1.4375 1.1072 1.1043 1.1046 1.1068 1.1036 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 15 14 16 16 18 17 17 18 3 3 3 9 9 10 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 10 10 10 13 13 28 11 11 11 12 12 30 3 3 4 4 4 16 5 5 6 1 1 7 2 2 6 6 6 6 34 34 35 7 7 7 37 37 38 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 32 32 15 33 33 16 18 19 19 18 20 20 9 10 21 10 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 4 5 5 16 17 17 6 15 15 7 15 15 6 7 7 34 35 36 35 36 36 37 38 39 38 39 39 117.4554 113.1347 115.0789 106.2291 129.7593 123.7558 104.6616 119.7714 120.4709 119.7565 126.2653 118.2784 115.456 107.5044 112.5825 106.9328 111.7105 109.172 108.7857 113.2425 109.8948 108.066 109.976 109.5877 105.7862 112.917 108.4668 109.8922 109.6596 110.411 105.1871 111.6649 110.2118 109.4597 110.0075 109.7765 105.5373 111.3461 109.5674 110.2954 109.8048 110.1005 105.5649 111.4621 109.6941 109.9659 109.6562 109.9995 105.9114 121.7985 126.0981 111.8879 106.1185 129.3962 124.4834 128.3726 111.084 120.5394 119.917 128.4576 111.6253 120.1701 122.5149 117.3148 110.0787 110.221 110.2162 108.9474 108.9374 108.3997 109.8095 110.4157 110.4257 108.9266 108.8971 108.3235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 32 32 32 8 8 32 32 15 15 33 33 14 14 33 33 16 16 14 14 18 18 19 19 16 16 19 19 16 16 16 18 18 18 18 18 20 20 17 17 20 20 17 17 17 18 18 18 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 4 4 17 17 4 4 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 10 21 9 10 21 4 5 4 5 3 5 3 5 16 17 16 17 3 4 6 15 5 15 5 15 2 7 2 7 34 35 36 34 35 36 1 15 1 15 2 6 2 6 37 38 39 37 38 39 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 31 5 6 5 6 1 7 1 7 165.0133 -71.5335 47.8857 -57.1335 66.3197 -174.2611 172.7023 -13.0739 35.6476 -150.1286 173.6402 -1.332 -0.6147 -175.5869 0.681 -179.8137 175.3703 -5.1243 -173.3057 1.4051 179.7865 -0.9427 179.4042 0.1942 -1.0001 179.7899 179.9161 -0.214 0.3175 -179.8126 -179.2524 60.5451 -59.0654 0.3434 -119.8591 120.5304 -179.9128 0.0621 0.2829 -179.7422 179.9512 0.0846 -0.2396 179.8937 -0.6511 -120.7794 119.447 179.5237 59.3953 -60.3783 74.0591 -49.3644 -164.3484 -49.9258 -173.3493 71.6667 -170.2842 66.2923 -48.6917 -70.3605 167.8855 53.3941 50.7187 -71.0353 174.4733 171.3028 49.5488 -64.9426 52.405 -70.1804 174.1731 175.7838 53.1984 -62.4481 -68.3296 169.085 53.4385 -53.9784 -175.6452 68.5646 67.1008 -54.566 -170.3561 -177.4466 60.8867 -54.9035 -54.9612 66.681 -177.2253 67.7409 -170.6169 -54.5232 -176.5463 -54.9041 61.1896 55.7566 -65.9077 178.0013 177.2853 55.621 -60.47 -66.8986 171.4371 55.3461 0.1651 179.5013 -179.3711 -0.035 0.4593 -179.5129 179.8828 -0.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10735 LenP2D= 34161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.25D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00448 0.00491 0.00510 0.00558 0.00593 0.00618 0.00793 0.00990 0.01161 0.01264 0.01430 0.01555 0.01639 0.01670 0.01741 0.01777 0.01812 0.01955 0.02216 0.03558 0.03807 0.04054 0.04253 0.04326 0.04450 0.04713 0.04761 0.04820 0.05426 0.05445 0.05607 0.06110 0.06710 0.07315 0.07372 0.07594 0.07622 0.07939 0.08099 0.08122 0.08135 0.08231 0.08398 0.08873 0.12061 0.12170 0.14276 0.15289 0.15847 0.15993 0.16000 0.16005 0.16010 0.16050 0.16085 0.16097 0.17621 0.21077 0.21999 0.23463 0.24051 0.24565 0.24945 0.25000 0.25001 0.25139 0.25250 0.25609 0.26802 0.27195 0.27687 0.27940 0.28768 0.29332 0.29587 0.31443 0.32013 0.32732 0.32760 0.32807 0.32858 0.32870 0.32876 0.32912 0.32948 0.32992 0.33022 0.33054 0.33106 0.33183 0.33216 0.33293 0.33306 0.33857 0.34603 0.36594 0.37167 0.38662 0.39522 0.40548 0.41977 0.43652 0.44469 0.45274 0.46137 0.46720 0.47281 0.48030 0.83917 0.97415 RFO step: Lambda=-1.34343531D-07. 1 2 3 0.00210060 0.00000183 0.00000000 0.00000088 0.00000020 0.00000020 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 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 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 2.40621 2.39239 2.80690 2.58709 1.92545 2.63150 2.66744 1.92476 2.59099 2.62398 2.61842 2.68399 2.78612 2.73758 2.68316 2.79620 2.92585 2.93596 2.08973 2.92935 2.09257 2.09238 2.92131 2.09638 2.08768 2.92544 2.10097 2.09104 2.92645 2.09121 2.09698 2.09716 2.09184 2.64602 2.69856 2.07816 2.08470 2.08447 2.07902 2.08362 2.08317 2.12936 2.06757 2.08389 1.86544 2.25043 2.16706 1.81471 2.08965 2.10633 2.08721 2.21443 2.05219 2.01656 1.90368 1.95444 1.85755 1.93554 1.91751 1.89341 1.96638 1.91840 1.87805 1.93658 1.89547 1.86505 1.95962 1.87957 1.90074 1.91038 1.94293 1.86726 1.94096 1.93126 1.91055 1.90464 1.92745 1.84681 1.94549 1.91541 1.91156 1.92203 1.91107 1.85614 1.94395 1.90084 1.92292 1.90430 1.92612 1.86370 2.16279 2.16607 1.95423 1.82953 2.28035 2.17331 2.20548 1.96086 2.11684 2.13319 2.21432 1.93568 2.12581 2.12091 2.03647 1.87631 1.92253 1.92165 1.92342 1.92413 1.89597 1.86944 1.92393 1.92235 1.92890 1.93084 1.88875 2.79428 -1.33984 0.72646 -0.42163 1.72744 -2.48944 -3.14026 -0.01450 0.07631 -3.08111 3.12403 -0.00342 0.00653 -3.12093 0.00086 3.14074 3.11981 -0.02350 -3.12299 0.00443 -3.14001 -0.00388 3.13768 0.00201 -0.00417 -3.13984 3.14107 -0.00055 -0.00027 3.14130 -3.13243 1.05464 -1.03595 0.00891 -2.08721 2.10538 3.14109 0.00174 0.00096 -3.13838 3.14013 -0.00143 -0.00291 3.13872 0.01704 -2.08234 2.11787 -3.12325 1.06056 -1.02242 1.23208 -0.93743 -2.96226 -0.92822 -3.09772 1.16063 -3.02123 1.09245 -0.93238 -1.20169 2.97725 0.95824 0.92927 -1.17498 3.08919 3.03661 0.93236 -1.08665 0.94815 -1.17171 3.08271 3.10762 0.98776 -1.04101 -1.13059 3.03274 1.00398 -0.95403 -3.08810 1.16357 1.13233 -1.00175 -3.03326 -3.09023 1.05888 -0.97263 -0.95536 1.14564 -3.09883 1.17997 -3.00221 -0.96349 -3.08012 -0.97911 1.05961 0.96265 -1.13632 3.10428 3.09290 0.99393 -1.04866 -1.15523 3.02899 0.98640 0.00192 3.13836 -3.13809 -0.00165 0.00422 -3.13975 -3.13939 -0.00017 0.00002 0.00012 0.00002 0.00005 -0.00001 0.00005 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 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0.00002 0.00008 0.00000 0.00004 -0.00004 -0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00006 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00009 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00012 -0.00004 0.00010 0.00002 0.00001 0.00000 -0.00013 -0.00002 -0.00004 0.00006 -0.00013 0.00004 0.00009 0.00003 0.00009 0.00001 -0.00010 0.00000 -0.00003 -0.00004 0.00012 0.00006 -0.00005 -0.00019 0.00010 0.00000 -0.00012 0.00011 -0.00008 0.00003 0.00005 -0.00008 0.00007 0.00000 0.00007 0.00001 -0.00007 -0.00005 0.00003 0.00008 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00006 0.00017 -0.00011 -0.00013 0.00013 -0.00001 -0.00016 0.00002 0.00014 -0.00004 -0.00008 0.00012 -0.00003 -0.00007 -0.00003 0.00005 0.00007 0.00000 0.00000 -0.00003 -0.00005 0.00007 0.00006 -0.00005 -0.00162 -0.00166 -0.00164 -0.00260 -0.00264 -0.00262 0.00003 -0.00068 0.00103 0.00031 -0.00054 0.00010 -0.00189 -0.00125 -0.00049 0.00033 0.00078 0.00160 0.00098 0.00034 -0.00054 -0.00067 -0.00036 -0.00022 -0.00016 -0.00002 -0.00001 0.00028 -0.00022 0.00008 0.00013 0.00012 0.00018 0.00033 0.00033 0.00038 0.00042 -0.00031 0.00045 -0.00029 0.00029 0.00000 0.00027 -0.00002 0.00001 -0.00005 0.00006 0.00004 -0.00003 0.00008 -0.00012 -0.00012 -0.00035 -0.00019 -0.00019 -0.00041 -0.00009 -0.00009 -0.00031 0.00008 0.00026 0.00021 0.00012 0.00030 0.00024 0.00004 0.00021 0.00016 0.00022 0.00014 0.00019 0.00032 0.00024 0.00028 0.00030 0.00021 0.00026 -0.00010 -0.00005 -0.00006 -0.00030 -0.00025 -0.00026 -0.00027 -0.00022 -0.00023 -0.00017 -0.00017 -0.00012 -0.00008 -0.00009 -0.00004 -0.00012 -0.00013 -0.00008 0.00009 0.00010 0.00006 0.00008 0.00008 0.00004 0.00002 0.00002 -0.00002 0.00073 0.00061 -0.00001 -0.00014 -0.00135 -0.00058 -0.00040 0.00037 2.40632 2.39261 2.80692 2.58714 1.92540 2.63162 2.66732 1.92471 2.59106 2.62394 2.61836 2.68399 2.78614 2.73762 2.68291 2.79622 2.92593 2.93595 2.08977 2.92931 2.09253 2.09236 2.92131 2.09634 2.08767 2.92550 2.10099 2.09104 2.92644 2.09122 2.09696 2.09716 2.09181 2.64610 2.69849 2.07816 2.08471 2.08446 2.07900 2.08363 2.08318 2.12924 2.06753 2.08399 1.86545 2.25044 2.16707 1.81458 2.08963 2.10630 2.08726 2.21430 2.05224 2.01665 1.90371 1.95453 1.85756 1.93544 1.91751 1.89338 1.96634 1.91852 1.87811 1.93653 1.89528 1.86515 1.95963 1.87945 1.90085 1.91030 1.94296 1.86731 1.94088 1.93133 1.91055 1.90471 1.92746 1.84673 1.94544 1.91543 1.91163 1.92201 1.91108 1.85610 1.94391 1.90085 1.92292 1.90431 1.92610 1.86373 2.16278 2.16604 1.95427 1.82947 2.28052 2.17320 2.20535 1.96099 2.11683 2.13302 2.21434 1.93582 2.12576 2.12083 2.03660 1.87629 1.92246 1.92162 1.92347 1.92420 1.89597 1.86944 1.92390 1.92229 1.92897 1.93090 1.88870 2.79266 -1.34151 0.72482 -0.42422 1.72480 -2.49207 -3.14023 -0.01518 0.07734 -3.08080 3.12349 -0.00333 0.00464 -3.12218 0.00038 3.14106 3.12059 -0.02190 -3.12201 0.00477 -3.14055 -0.00455 3.13732 0.00178 -0.00432 -3.13986 3.14106 -0.00027 -0.00048 3.14138 -3.13230 1.05476 -1.03577 0.00924 -2.08688 2.10577 3.14151 0.00143 0.00141 -3.13867 3.14042 -0.00143 -0.00263 3.13869 0.01706 -2.08239 2.11793 -3.12321 1.06052 -1.02234 1.23196 -0.93755 -2.96260 -0.92841 -3.09791 1.16022 -3.02132 1.09236 -0.93269 -1.20160 2.97751 0.95845 0.92939 -1.17469 3.08943 3.03665 0.93257 -1.08649 0.94837 -1.17157 3.08290 3.10794 0.98799 -1.04072 -1.13029 3.03295 1.00424 -0.95413 -3.08816 1.16351 1.13203 -1.00200 -3.03352 -3.09050 1.05866 -0.97286 -0.95553 1.14547 -3.09895 1.17989 -3.00230 -0.96353 -3.08024 -0.97924 1.05953 0.96274 -1.13622 3.10433 3.09298 0.99401 -1.04862 -1.15521 3.02901 0.98638 0.00265 3.13897 -3.13811 -0.00179 0.00287 -3.14033 -3.13979 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.007548 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.818517e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 19 19 19 20 20 20 17 18 8 14 32 14 15 33 14 16 16 18 19 17 18 20 9 10 21 11 22 23 12 24 25 13 26 27 13 28 29 30 31 16 17 34 35 36 37 38 39 1.2733 1.266 1.4853 1.369 1.0189 1.3925 1.4116 1.0185 1.3711 1.3886 1.3856 1.4203 1.4744 1.4487 1.4199 1.4797 1.5483 1.5536 1.1058 1.5501 1.1073 1.1072 1.5459 1.1094 1.1048 1.5481 1.1118 1.1065 1.5486 1.1066 1.1097 1.1098 1.107 1.4002 1.428 1.0997 1.1032 1.1031 1.1002 1.1026 1.1024 -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 = -0.0001|-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 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 8 8 14 14 14 15 14 16 16 18 17 17 18 3 3 3 9 9 10 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 10 10 10 13 13 28 11 11 11 12 12 30 3 3 4 4 4 16 5 5 6 1 1 7 2 2 6 6 6 6 34 34 35 7 7 7 37 37 38 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 32 32 15 33 33 16 18 19 19 18 20 20 9 10 21 10 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 4 5 5 16 17 17 6 15 15 7 15 15 6 7 7 34 35 36 35 36 36 37 38 39 38 39 39 122.0035 118.463 119.3981 106.8816 128.94 124.1635 103.9752 119.7279 120.684 119.5882 126.8774 117.582 115.5406 109.0726 111.981 106.4296 110.8985 109.8654 108.4842 112.6652 109.9163 107.6042 110.958 108.6026 106.8595 112.2781 107.6916 108.9043 109.4565 111.3216 106.9859 111.2088 110.6531 109.4664 109.1276 110.4348 105.8143 111.4682 109.7446 109.5242 110.1244 109.4963 106.349 111.38 108.9101 110.1752 109.1081 110.3585 106.7822 123.9186 124.1067 111.9694 104.8242 130.6544 124.5213 126.3645 112.3489 121.2858 122.2226 126.871 110.9063 121.7997 121.5191 116.6813 107.5048 110.1528 110.1023 110.2038 110.2446 108.6311 107.1111 110.2331 110.1423 110.5175 110.6288 108.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 32 32 32 8 8 32 32 15 15 33 33 14 14 33 33 16 16 14 14 18 18 19 19 16 16 19 19 16 16 16 18 18 18 18 18 20 20 17 17 20 20 17 17 17 18 18 18 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 4 4 17 17 4 4 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 10 21 9 10 21 4 5 4 5 3 5 3 5 16 17 16 17 3 4 6 15 5 15 5 15 2 7 2 7 34 35 36 34 35 36 1 15 1 15 2 6 2 6 37 38 39 37 38 39 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 31 5 6 5 6 1 7 1 160.1002 -76.7673 41.6231 -24.1575 98.975 -142.6346 -179.9238 -0.8309 4.3725 -176.5346 178.994 -0.1962 0.3742 -178.8159 0.0495 179.951 178.752 -1.3465 -178.9343 0.2541 -179.9093 -0.2225 179.776 0.115 -0.2388 -179.8998 179.9701 -0.0315 -0.0153 179.9831 -179.4749 60.4263 -59.3558 0.5104 -119.5884 120.6295 179.9709 0.0999 0.0551 -179.8159 179.9163 -0.0821 -0.1665 179.8352 0.9766 -119.3093 121.3451 -178.9488 60.7654 -58.5803 70.593 -53.7106 -169.7248 -53.1829 -177.4865 66.4993 -173.1037 62.5927 -53.4215 -68.8515 170.5838 54.903 53.2432 -67.3215 176.9976 173.9849 53.4202 -62.2606 54.3249 -67.1341 176.6263 178.0533 56.5943 -59.6452 -64.7779 173.7631 57.5235 -54.6619 -176.9353 66.6676 64.8776 -57.3958 -173.7929 -177.057 60.6695 -55.7276 -54.7384 65.6404 -177.5497 67.6073 -172.0139 -55.204 -176.4777 -56.0989 60.711 55.1559 -65.1063 177.862 177.2103 56.9482 -60.0836 -66.1897 173.5481 56.5164 0.1098 179.8146 -179.7995 -0.0947 0.2419 -179.8944 -179.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.17139999999984 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8.794355 9.966942 3.526115 2.184172 3.990418 1.106530 3.519128 2.194788 5.452312 7.616003 7.552618 8.915333 9.978148 9.078397 11.353175 4.348614 2.535053 2.485241 4.216054 5.036981 1.769461 0.000000 8.557437 9.296580 4.125356 5.828330 5.139287 7.159238 8.598308 3.526470 3.986799 2.184087 3.516871 1.106619 2.191356 4.845645 6.641884 6.236626 7.896396 8.339789 7.204798 9.963654 4.336405 5.039862 4.201622 2.499114 2.546144 3.861628 4.359845 0.000000 7.121155 8.610136 2.859676 4.391780 4.312888 6.444931 7.524829 2.872001 3.409461 2.183520 2.849837 1.109673 2.185548 3.623577 5.399310 5.308743 6.614464 7.516314 6.832612 8.862622 3.878146 4.246925 4.074089 3.096791 2.513140 2.701217 3.862392 1.774064 0.000000 9.758349 10.737982 4.430608 6.726931 6.077280 8.433195 9.965522 3.408320 2.834205 2.835152 2.177542 2.180586 1.109772 5.604154 7.774283 7.386637 9.141027 9.720608 8.427822 11.400466 4.187931 3.844599 2.647539 2.664457 3.850008 3.090619 2.495150 2.499386 3.095545 0.000000 9.336671 10.988063 4.492336 6.496638 6.415478 8.739350 9.904174 4.016354 3.517347 3.518254 2.191785 2.194602 1.106953 5.656287 7.666528 7.572261 8.917884 9.888245 8.997495 11.260092 5.038210 4.368636 3.831549 3.847034 4.370266 2.490071 2.542704 2.537275 2.506413 1.779420 0.000000 5.631152 7.801681 1.018902 2.660875 3.323810 5.595927 6.368598 2.164945 2.585850 3.129816 2.787859 3.290855 3.600650 2.069261 3.999266 4.233720 5.240348 6.580864 6.288534 7.707823 2.941602 2.640929 3.664020 4.082512 3.482630 2.210314 3.692267 4.341313 2.828253 4.470941 4.197413 0.000000 3.027557 6.225392 2.817685 1.018537 3.277020 4.491728 4.284604 4.291237 5.130924 5.052486 5.424015 5.341305 6.052698 2.181611 2.155136 3.210519 2.923864 4.962489 5.692824 5.418081 4.647958 4.999405 6.150246 6.083138 4.838676 4.695856 6.303253 6.181686 4.574667 6.971352 6.517537 2.656337 0.000000 6.097439 2.301052 6.449897 5.591881 4.033273 2.087691 3.926143 6.655864 8.125516 6.680232 9.179562 7.920183 9.185062 5.316461 4.515738 3.366081 4.857155 2.513359 1.099716 4.840852 6.017514 8.355418 8.411732 6.967963 5.765681 9.214937 10.177635 8.186946 7.859661 9.484507 10.057739 7.348999 6.555806 0.000000 6.143597 3.574809 5.230000 4.860176 2.953230 2.124009 4.405098 5.260101 6.772034 5.032477 7.719709 6.240917 7.555604 4.272861 4.121327 2.799218 4.889750 3.223791 1.103174 5.617836 4.742183 7.181498 7.027418 5.302069 4.064756 7.828119 8.742138 6.430631 6.258309 7.822552 8.412395 6.168299 5.862636 1.806747 0.000000 6.143292 3.584953 5.210115 4.852586 2.941363 2.123283 4.408768 5.237465 6.611952 5.488886 7.812367 6.879638 7.968892 4.261137 4.116440 2.791242 4.889621 3.229380 1.103052 5.623160 4.447858 6.775982 6.827919 5.700115 4.759250 7.945062 8.741524 7.294115 6.948454 8.202318 8.929385 6.165785 5.850250 1.807096 1.791989 0.000000 2.267259 3.809044 7.420976 5.035459 6.018909 4.503862 2.087529 8.620362 9.843325 9.069147 10.409165 9.671367 10.784912 6.139049 3.893062 4.694973 2.485123 3.357893 5.828077 1.100168 8.512440 9.733592 10.680360 9.943433 8.335834 9.808350 11.368009 10.199201 8.954921 11.592226 11.303491 7.678973 5.193255 5.832479 6.450533 6.449319 0.000000 3.570312 2.715559 7.877276 5.688856 6.077169 4.077415 2.129245 8.886440 10.266523 9.086882 10.885983 9.772135 11.049205 6.530160 4.366202 4.709046 3.229467 2.744745 5.133424 1.102606 8.703060 10.314404 10.997601 9.863201 8.199554 10.410616 11.914790 10.139356 9.148660 11.766439 11.608892 8.307701 6.093224 4.885272 5.668521 5.953197 1.810095 0.000000 3.591290 2.686924 7.877055 5.697845 6.073523 4.063245 2.127925 8.882035 10.174140 9.352812 10.967275 10.200954 11.348075 6.533036 4.371154 4.703676 3.240913 2.727295 5.113321 1.102367 8.551931 10.051054 10.881163 10.085661 8.567293 10.517082 11.931121 10.714387 9.645388 12.032313 12.002908 8.323037 6.102227 4.856588 5.927000 5.660151 1.811116 1.786315 0.000000 0.8249664 0.1539191 0.1380577 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10746 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.21D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -929.379639518540 -929.080047402559 0.299592115981 -929.698257515005 -0.618210112446 -929.800894534059 -0.102637019054 -929.838282931709 -0.037388397650 -929.845507498864 -0.007224567155 -929.846503628717 -0.000996129853 -929.846570511563 -0.000066882846 -929.846588738896 -0.000018227333 -929.846611803250 -0.000023064355 -929.846612300840 -0.000000497590 -929.846611100296 0.000001200545 -929.846614668929 -0.000003568633 -929.846614807346 -0.000000138417 -929.846614813129 -0.000000005783 -929.846614813471 -0.000000000342 -929.846614813520 -0.000000000049 -929.846614813520 0.000000000000 -929.846614814 18 9.256861219681e+02 -5.313251530622e+03 1.885020189568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -2.51963728e+00 -8.78672636e-02 6.78951949e-02 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 8 8 7 7 7 7 7 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 0.008935639 -0.081787302 0.006493263 0.055542682 0.039283634 0.003818868 0.012499951 0.015563159 0.011291516 0.005722928 0.029725840 -0.001762641 -0.007734140 -0.010323630 -0.002031971 -0.005191815 -0.000404458 -0.000697028 0.001829644 0.008084418 -0.000568484 0.007023124 0.003441164 -0.014753673 -0.001122873 0.004800542 -0.009453711 0.006927090 0.008030510 0.004406047 -0.006881032 -0.002457305 -0.002625042 -0.002147797 0.002546188 0.007210172 -0.006360648 -0.003357788 0.005324577 0.004448140 -0.002270693 -0.002487521 0.001173416 0.009124770 0.000554428 -0.001326506 -0.021690130 0.001422185 -0.011306871 0.067881366 -0.005224119 -0.049208638 -0.031685841 -0.003408222 0.001478180 0.001361743 -0.000058140 0.000102441 -0.001776962 0.000170469 -0.003049072 -0.011056164 0.007347943 0.001909106 0.001065828 0.001152406 -0.000775390 0.000147156 0.002151759 -0.002035926 -0.000385040 -0.001244342 -0.000231856 -0.000832965 -0.002663860 0.001243357 -0.002897784 0.001396935 0.000676019 -0.000587042 -0.000453250 0.000720753 -0.000168391 -0.000077875 0.001056292 -0.003182454 -0.000128658 0.000648172 0.001672728 -0.001146106 -0.000714876 -0.000784892 0.000555128 0.000579532 -0.002840549 -0.002861128 -0.004153712 -0.012671926 -0.000760919 -0.002243592 -0.006872056 0.000295266 -0.000303822 -0.001130415 -0.000177364 -0.000291785 -0.001297874 0.000466984 -0.005628992 0.004744342 -0.001010746 -0.000904718 0.001462835 -0.000687442 -0.000902403 0.001525437 0.000224296 0.081787302 0.014095493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.860958965516 -929.860983159303 -0.000024193787 -929.860989915204 -0.000006755901 -929.860974774264 0.000015140939 -929.860993852670 -0.000019078406 -929.860993334336 0.000000518334 -929.860994037408 -0.000000703072 -929.860994047222 -0.000000009814 -929.860994047728 -0.000000000507 -929.860994047810 -0.000000000082 -929.860994047849 -0.000000000039 -929.860994048 11 9.254839951180e+02 -5.312741301691e+03 1.884852242073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 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 -18.733778 -18.732140 -14.064486 -14.058639 -14.047168 -14.040678 -14.000201 -10.030465 -10.020132 -10.006046 -9.978924 -9.950892 -9.942927 -9.926228 -9.913375 -9.911204 -9.910406 -9.902293 -9.899598 -9.897170 -0.976307 -0.960113 -0.937544 -0.889502 -0.867263 -0.846926 -0.815862 -0.760792 -0.713777 -0.682991 -0.681270 -0.656640 -0.642723 -0.593888 -0.591321 -0.577395 -0.561963 -0.556440 -0.545978 -0.512064 -0.487268 -0.481311 -0.449991 -0.443996 -0.440740 -0.424998 -0.416864 -0.413516 -0.401361 -0.396941 -0.396635 -0.394381 -0.371253 -0.357477 -0.356825 -0.348127 -0.345483 -0.344561 -0.341620 -0.339934 -0.333799 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0.12678 0.16947 0.09357 1.17434 0.81430 0.77893 0.18117 0.86610 0.84843 0.83936 -0.05042 0.18316 0.17782 1.17411 0.81411 0.74349 0.31829 0.84264 0.88224 0.93691 -0.07584 -0.02171 0.24357 1.17425 0.81405 0.76610 0.30637 0.85826 0.90217 0.84244 -0.05833 0.07868 0.20706 1.17447 0.81398 0.78237 0.21727 0.87891 0.85088 0.78112 0.13098 0.06550 0.17378 1.17443 0.81440 0.78570 0.15873 0.85084 0.85014 0.80378 0.07447 0.11096 0.16633 1.17423 0.81436 0.73544 0.70710 0.98910 0.74374 0.96263 0.19092 0.08631 0.21320 1.17424 0.81435 0.73540 0.69993 0.76544 0.96749 0.95956 0.07792 0.18754 0.21885 0.51527 0.23127 0.51338 0.26703 0.51228 0.27948 0.51278 0.29122 0.51236 0.24117 0.51596 0.30660 0.51428 0.27133 0.51446 0.27799 0.51348 0.28722 0.51316 0.29045 0.51503 0.27940 0.49647 0.20345 0.48485 0.18847 0.50308 0.22442 0.50967 0.24831 0.50959 0.24739 0.50390 0.22881 0.50896 0.24476 0.50885 0.24424 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 O O N N N N N 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 -0.284803 -0.277249 -0.386240 -0.452656 -0.127134 -0.163268 -0.217827 -0.034722 -0.469816 -0.428033 -0.412204 -0.398596 -0.377755 0.186812 0.142192 0.108934 0.130748 0.210218 -0.617037 -0.600710 0.253454 0.219591 0.208238 0.195995 0.246469 0.177438 0.214389 0.207547 0.199298 0.196392 0.205569 0.300083 0.326680 0.272500 0.242012 0.243010 0.267292 0.246277 0.246912 0.00000 -2.96103165e+00 -1.36742835e-01 -2.38104292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5262 -0.3476 -0.6052 7.5585 -121.2587 -122.3061 -118.5505 3.5041 0.7414 0.7043 -0.5536 -1.6010 2.1546 3.5041 0.7414 0.7043 -82.0700 36.8456 -3.3142 -45.0859 -32.6443 -11.0188 12.8611 3.8744 -7.5896 -3.7854 -8428.5419 -1411.0929 -464.6933 -258.7218 31.8815 173.3443 -7.8771 4.2692 -14.6000 -1788.8157 -1462.0539 -305.7876 -23.1588 -7.2408 8.4531 0 -929.860994 7.254E-9 3.68E-5 -0.4115745,-1.1902994,1.601874,2.6051848,0.5512157,0.5236084 C01 [X(C13H19N5O2)] -2.9610317 -0.1367428 -0.2381043 @ 0.000008557 -0.000020594 0.000050241 0.000094267 0.000069581 -0.000012279 -0.000042766 -0.000044720 -0.000012677 0.000083443 -0.000014626 -0.000080761 0.000038484 0.000076658 0.000036732 0.000006302 -0.000004784 -0.000030320 0.000033741 0.000064958 0.000005512 0.000018819 -0.000005551 0.000013260 0.000006557 0.000007243 -0.000006159 -0.000019055 -0.000001519 0.000004578 0.000017122 0.000010714 -0.000005011 0.000006807 -0.000009555 -0.000018815 -0.000000277 0.000022129 0.000005369 0.000007808 -0.000011161 0.000033089 -0.000039465 -0.000112194 0.000085286 -0.000052600 0.000020481 -0.000023788 -0.000021172 0.000094495 -0.000105810 -0.000114356 -0.000191122 0.000037035 -0.000007340 0.000023264 -0.000018945 0.000008768 -0.000018061 0.000010325 -0.000004112 0.000031286 -0.000016900 -0.000013567 -0.000011243 0.000003342 -0.000008203 -0.000016154 0.000005921 0.000004339 -0.000014411 -0.000013823 -0.000002467 0.000008701 -0.000002334 0.000000250 -0.000011091 0.000003107 0.000000101 -0.000007375 0.000002171 -0.000005022 0.000007124 0.000005104 -0.000005429 0.000014428 0.000002191 -0.000003548 0.000003122 0.000002549 0.000004713 0.000009429 0.000000102 -0.000001487 0.000011910 0.000008770 0.000005406 0.000018626 0.000050508 0.000002191 -0.000003494 -0.000011130 -0.000002196 -0.000006311 -0.000004123 -0.000002289 -0.000008903 -0.000009156 -0.000001631 0.000004499 0.000004397 0.000000222 0.000009687 0.000002515 -0.000000914 0.000004536 -0.000000073 258.17139999999984 AuxInfo=1/0/N:19,20,13,11,12,9,10,8,15,16,17,14,18,3,4,5,6,7,1,2/E:(4,5)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:39O1O1NNN2NNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3s4s5;s4;s5s6s15;s1s7s15;s2s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225227 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:19,20,13,11,12,9,10,8,15,16,17,14,18,3,4,5,6,7,1,2/E:(4,5)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:39O1O1NNN2NNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3s4s5;s4;s5s6s15;s1s7s15;s2s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27341.inp" -scrdir="/scratch/" chk=000225227-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225227 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 16 16 14 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 (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| 0.000179 0.000045 0.045126 0.015742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.5440668117 238 556 238 74 74 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 39 39 39 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 0 258.17139999999984 AuxInfo=1/0/N:19,20,13,11,12,9,10,8,15,16,17,14,18,3,4,5,6,7,1,2/E:(4,5)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:39O1O1NNN2NNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3s4s5;s4;s5s6s15;s1s7s15;s2s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729360 0.000000 5.547512 7.093453 0.000000 3.112082 5.457287 2.437411 0.000000 4.732134 4.817247 2.420579 2.290764 0.000000 4.201520 2.348415 4.811854 3.556792 2.475787 0.000000 2.384758 2.344833 5.897327 3.752651 4.125297 2.417511 0.000000 6.894476 7.734636 1.485347 3.799613 2.927731 5.386607 6.915312 0.000000 7.970291 9.188974 2.471118 4.878621 4.390007 6.848913 8.252655 1.548292 0.000000 7.465695 7.916580 2.519444 4.499867 3.371162 5.627668 7.301345 1.553641 2.554828 0.000000 8.396956 10.098378 3.099111 5.382394 5.310710 7.775592 8.966374 2.578734 1.550143 2.992251 0.000000 7.910768 8.947030 3.128627 5.032308 4.495343 6.715417 8.090003 2.573830 2.984776 1.545890 2.557861 0.000000 8.876673 10.230676 3.711606 5.901891 5.561999 7.937122 9.265285 3.007649 2.556516 2.557398 1.548075 1.548609 0.000000 4.415464 5.759858 1.369026 1.392529 1.371093 3.527342 4.538835 2.497169 3.750326 3.233466 4.453351 4.017943 4.905019 0.000000 2.417143 4.083058 3.573497 1.411550 2.316735 2.428078 2.369443 4.727456 5.984193 5.267847 6.628734 5.980440 7.024855 2.252382 0.000000 3.692193 3.590653 3.503706 2.228104 1.388550 1.385607 2.745742 4.271416 5.690468 4.669262 6.536749 5.660378 6.798970 2.174288 1.400212 0.000000 1.273312 3.703725 4.937581 2.580342 3.680946 2.929051 1.448664 6.146672 7.364679 6.655825 7.946161 7.284781 8.347668 3.657672 1.428016 2.503224 0.000000 3.711573 1.266000 5.916931 4.193547 3.743854 1.420306 1.419869 6.669317 8.100267 6.935175 8.958097 7.910896 9.151874 4.563610 2.817291 2.426715 2.565810 0.000000 5.675870 2.822939 5.371182 4.696871 2.965061 1.474350 3.777215 5.557651 7.031904 5.620842 8.081079 6.879591 8.113124 4.282074 3.779260 2.485674 4.403317 2.501776 0.000000 2.822470 2.731690 7.309360 5.052295 5.604974 3.748046 1.479685 8.377509 9.689907 8.754992 10.362586 9.484998 10.668654 5.966319 3.739800 4.224503 2.504618 2.452989 4.954719 0.000000 6.970042 7.269409 2.087651 3.999570 2.641611 4.948250 6.695339 1.105838 2.187168 2.173957 3.526920 3.511678 3.982193 2.645886 4.684180 3.995066 6.097819 6.286843 4.939690 8.166435 0.000000 7.825928 9.285750 2.671482 4.843672 4.611680 6.994682 8.239496 2.188945 1.107341 3.515512 2.203884 3.995551 3.523730 3.870899 5.978479 5.808775 7.298238 8.175855 7.278418 9.637151 2.542562 0.000000 8.902909 9.702375 3.407349 5.806619 4.972803 7.367609 8.986468 2.158737 1.107238 2.817731 2.173472 3.380294 2.821647 4.577429 6.802984 6.330708 8.210164 8.689542 7.340828 10.446536 2.447469 1.778587 0.000000 8.436856 8.458587 3.445709 5.480765 4.065922 6.202655 8.087111 2.166106 2.828236 1.109357 3.399775 2.182411 2.837655 4.149357 6.158018 5.394885 7.556156 7.571631 5.946766 9.551516 2.433011 3.831542 2.638539 0.000000 6.905601 6.996565 2.724487 4.149047 2.769801 4.776138 6.514696 2.178635 3.503502 1.104750 3.994750 2.202768 3.524262 2.947466 4.669678 3.944347 6.007090 6.066681 4.738104 7.950786 2.507849 4.342146 3.816207 1.779664 0.000000 7.704783 9.884953 2.851729 4.831800 5.223711 7.622139 8.529886 2.900771 2.203348 3.435022 1.111783 2.857255 2.181864 4.150072 6.168341 6.305044 7.394897 8.690353 8.125425 9.865566 3.917309 2.536721 3.102143 4.107230 4.262799 0.000000 9.312867 11.121122 4.083929 6.337290 6.322184 8.794355 9.966942 3.526115 2.184171 3.990418 1.106530 3.519128 2.194789 5.452311 7.616002 7.552618 8.915332 9.978147 9.078397 11.353175 4.348614 2.535053 2.485240 4.216055 5.036981 1.769461 0.000000 8.557437 9.296580 4.125357 5.828331 5.139287 7.159238 8.598308 3.526470 3.986799 2.184086 3.516872 1.106619 2.191356 4.845645 6.641884 6.236627 7.896396 8.339789 7.204798 9.963655 4.336404 5.039862 4.201622 2.499114 2.546144 3.861628 4.359846 0.000000 7.121154 8.610135 2.859676 4.391780 4.312888 6.444931 7.524828 2.872001 3.409461 2.183520 2.849838 1.109673 2.185548 3.623577 5.399309 5.308743 6.614464 7.516313 6.832612 8.862622 3.878147 4.246925 4.074089 3.096792 2.513140 2.701218 3.862393 1.774064 0.000000 9.758349 10.737982 4.430608 6.726931 6.077280 8.433195 9.965522 3.408320 2.834205 2.835152 2.177542 2.180587 1.109772 5.604154 7.774282 7.386637 9.141027 9.720607 8.427822 11.400466 4.187931 3.844599 2.647539 2.664457 3.850008 3.090619 2.495151 2.499386 3.095546 0.000000 9.336672 10.988063 4.492337 6.496639 6.415478 8.739351 9.904174 4.016355 3.517347 3.518254 2.191785 2.194602 1.106952 5.656287 7.666528 7.572262 8.917884 9.888245 8.997496 11.260093 5.038211 4.368636 3.831549 3.847035 4.370267 2.490070 2.542704 2.537275 2.506414 1.779420 0.000000 5.631152 7.801680 1.018901 2.660875 3.323809 5.595927 6.368597 2.164945 2.585850 3.129816 2.787859 3.290854 3.600650 2.069260 3.999266 4.233720 5.240348 6.580863 6.288533 7.707823 2.941602 2.640929 3.664020 4.082512 3.482630 2.210314 3.692267 4.341312 2.828253 4.470941 4.197413 0.000000 3.027557 6.225392 2.817685 1.018537 3.277019 4.491728 4.284604 4.291236 5.130924 5.052485 5.424015 5.341304 6.052697 2.181611 2.155136 3.210519 2.923864 4.962489 5.692824 5.418081 4.647957 4.999405 6.150246 6.083138 4.838676 4.695856 6.303252 6.181686 4.574666 6.971352 6.517537 2.656336 0.000000 6.097439 2.301052 6.449898 5.591881 4.033273 2.087690 3.926143 6.655864 8.125516 6.680232 9.179561 7.920184 9.185062 5.316461 4.515738 3.366080 4.857154 2.513358 1.099716 4.840852 6.017514 8.355418 8.411733 6.967963 5.765681 9.214937 10.177635 8.186946 7.859661 9.484506 10.057739 7.348999 6.555806 0.000000 6.143597 3.574809 5.230001 4.860176 2.953230 2.124009 4.405099 5.260100 6.772034 5.032477 7.719708 6.240917 7.555604 4.272862 4.121327 2.799218 4.889750 3.223791 1.103174 5.617836 4.742182 7.181498 7.027418 5.302069 4.064755 7.828119 8.742137 6.430631 6.258308 7.822551 8.412395 6.168298 5.862636 1.806748 0.000000 6.143292 3.584953 5.210115 4.852586 2.941363 2.123283 4.408769 5.237465 6.611952 5.488886 7.812366 6.879638 7.968892 4.261137 4.116441 2.791241 4.889621 3.229380 1.103052 5.623161 4.447857 6.775982 6.827920 5.700115 4.759249 7.945062 8.741524 7.294115 6.948454 8.202317 8.929385 6.165785 5.850250 1.807096 1.791989 0.000000 2.267258 3.809044 7.420977 5.035459 6.018909 4.503862 2.087529 8.620362 9.843325 9.069148 10.409165 9.671367 10.784912 6.139050 3.893063 4.694973 2.485124 3.357894 5.828078 1.100168 8.512440 9.733593 10.680360 9.943433 8.335834 9.808350 11.368009 10.199201 8.954920 11.592226 11.303491 7.678973 5.193256 5.832480 6.450534 6.449320 0.000000 3.570313 2.715559 7.877276 5.688856 6.077169 4.077415 2.129245 8.886440 10.266523 9.086882 10.885983 9.772135 11.049205 6.530160 4.366202 4.709046 3.229467 2.744745 5.133424 1.102606 8.703060 10.314404 10.997601 9.863201 8.199554 10.410616 11.914790 10.139356 9.148660 11.766439 11.608893 8.307701 6.093224 4.885271 5.668521 5.953197 1.810095 0.000000 3.591290 2.686924 7.877055 5.697845 6.073523 4.063245 2.127925 8.882035 10.174140 9.352812 10.967274 10.200954 11.348074 6.533037 4.371154 4.703675 3.240912 2.727295 5.113321 1.102367 8.551931 10.051053 10.881163 10.085661 8.567293 10.517082 11.931121 10.714386 9.645388 12.032312 12.002908 8.323037 6.102227 4.856587 5.927000 5.660151 1.811117 1.786316 0.000000 C13H19N5O2 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 0 258.17139999999984 AuxInfo=1/0/N:19,20,13,11,12,9,10,8,15,16,17,14,18,3,4,5,6,7,1,2/E:(4,5)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:39O1O1NNN2NNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3s4s5;s4;s5s6s15;s1s7s15;s2s6s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8249663 0.1539191 0.1380577 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= 12561 NPrTT= 64023 LenC2= 10746 LenP2D= 34207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.21D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -929.389605356261 -929.486070568227 -0.096465211966 -929.616218546464 -0.130147978237 -928.689981091363 0.926237455101 -929.801133413167 -1.111152321803 -929.853693422685 -0.052560009519 -929.859848542507 -0.006155119822 -929.860876533728 -0.001027991220 -929.860942239759 -0.000065706031 -929.860948477936 -0.000006238177 -929.861004064665 -0.000055586729 -929.861006693972 -0.000002629307 -929.861005944115 0.000000749857 -929.861006829900 -0.000000885785 -929.861006859931 -0.000000030031 -929.861006860905 -0.000000000974 -929.861006861016 -0.000000000111 -929.861006861128 -0.000000000112 -929.861006861068 0.000000000060 -929.861006861 19 9.254839465839e+02 -5.312741232687e+03 1.884852212431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 740000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.54D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.17D+02 2.66D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.26D-01 7.58D-02. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.12D-04 1.48D-03. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.68D-08 1.97D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.47D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.22D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.461 -3.512 180.703 10.022 -2.440 115.345 423.915 -17.931 392.147 27.751 -14.117 182.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4428.300S 2017-12-10T09:06:20.000+01:00 -18.73378 -18.73214 -14.06449 -14.05864 -14.04717 -14.04067 -14.00020 -10.03047 -10.02013 -10.00604 -9.97892 -9.95089 -9.94292 -9.92623 -9.91338 -9.91121 -9.91041 -9.90230 -9.89960 -9.89717 -0.97631 -0.96011 -0.93754 -0.88950 -0.86726 -0.84693 -0.81586 -0.76079 -0.71378 -0.68299 -0.68127 -0.65664 -0.64272 -0.59389 -0.59132 -0.57739 -0.56196 -0.55644 -0.54598 -0.51206 -0.48727 -0.48131 -0.44999 -0.44400 -0.44074 -0.42500 -0.41686 -0.41352 -0.40136 -0.39694 -0.39663 -0.39438 -0.37125 -0.35748 -0.35682 -0.34813 -0.34548 -0.34456 -0.34162 -0.33994 -0.33380 -0.33320 -0.31622 -0.29695 -0.28966 -0.28140 -0.27432 -0.26187 -0.24624 -0.22740 -0.22159 -0.21804 -0.20252 -0.17364 -0.05290 -0.01754 0.01036 0.02361 0.05533 0.07509 0.07992 0.08417 0.08826 0.09448 0.09552 0.09901 0.10193 0.10853 0.11306 0.11783 0.12889 0.14137 0.14662 0.15440 0.15962 0.16475 0.16847 0.17120 0.17289 0.17604 0.18009 0.18549 0.18742 0.18866 0.19110 0.19762 0.20045 0.20495 0.21211 0.21311 0.22016 0.22239 0.22994 0.24652 0.25220 0.25659 0.26022 0.26963 0.27399 0.27963 0.28600 0.29256 0.29418 0.30627 0.31703 0.31879 0.32400 0.32689 0.32932 0.33938 0.34612 0.34849 0.35569 0.36860 0.37026 0.37986 0.38766 0.39108 0.40151 0.41287 0.42193 0.42784 0.43007 0.44649 0.45257 0.45892 0.46702 0.47382 0.47690 0.49011 0.49075 0.50514 0.52053 0.53252 0.54464 0.57448 0.58920 0.59454 0.60499 0.63725 0.64083 0.65363 0.67455 0.69644 0.69956 0.73007 0.73967 0.75221 0.77275 0.78562 0.79197 0.79500 0.82332 0.82883 0.83479 0.85335 0.87261 0.87511 0.88472 0.89972 0.90766 0.91690 0.94450 0.95595 0.96860 0.97953 1.00688 1.02140 1.03219 1.04304 1.06971 1.07266 1.08546 1.09211 1.09772 1.09998 1.11619 1.12486 1.14168 1.15140 1.16528 1.17845 1.19192 1.21041 1.21692 1.22797 1.26259 1.27988 1.30573 1.37036 1.42183 1.43119 1.44121 1.46354 1.53969 1.54411 1.68624 1.72407 22.32798 22.40285 22.46088 22.46707 22.55937 22.57057 22.58301 22.59462 22.60097 22.64639 22.65721 22.67489 22.70949 31.46180 31.48975 31.50515 31.52101 31.57365 41.56120 41.57524 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 O O N N N N N 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 -0.284824 -0.277218 -0.386235 -0.452634 -0.127118 -0.163192 -0.217817 -0.034706 -0.469894 -0.428069 -0.412249 -0.398630 -0.377727 0.186798 0.142141 0.108909 0.130834 0.210085 -0.617042 -0.600722 0.253466 0.219618 0.208265 0.196012 0.246474 0.177458 0.214398 0.207560 0.199310 0.196394 0.205573 0.300083 0.326681 0.272508 0.242012 0.243011 0.267293 0.246281 0.246916 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 O O N N N N N C C C C C C C C C C C C C -0.284824 -0.277218 -0.086152 -0.125953 -0.127118 -0.163192 -0.217817 0.218760 -0.042011 0.014416 -0.020392 0.008240 0.024240 0.186798 0.142141 0.108909 0.130834 0.210085 0.140489 0.159767 0.00000 -2.96021053e+00 -1.65570365e-01 -2.30617897e-01 2.70461064e+02 -3.51238070e+00 1.80703195e+02 1.00215742e+01 -2.44034981e+00 1.15345189e+02 -3.3110 -0.0006 0.0005 0.0006 4.7977 13.5821 32.4929 43.0653 65.6511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8583 41.7097 65.6318 78.8657 92.5206 109.6635 114.5636 122.1154 139.1046 180.4967 195.8823 204.4337 244.1564 268.1683 299.8447 310.1518 315.7316 342.7412 354.9575 366.0894 376.9304 392.1172 418.8627 453.0191 470.1027 485.4042 491.0699 553.1342 567.3849 618.7534 640.2984 671.2785 697.3030 702.0714 728.5138 762.0880 776.0391 783.8560 803.8122 838.4357 862.2831 872.5089 923.5539 924.7388 959.2775 969.1676 1007.0396 1021.0639 1040.3524 1047.8088 1056.6144 1089.9025 1102.2243 1115.8587 1129.7408 1132.0263 1148.5286 1153.6443 1198.9233 1217.9825 1228.2213 1244.4889 1258.9154 1260.7773 1272.8013 1273.9585 1306.8571 1321.9908 1331.9128 1336.5280 1343.8117 1352.8554 1359.4753 1370.3084 1384.4825 1412.4650 1430.6252 1455.9473 1459.8989 1464.9203 1471.0409 1472.9908 1475.0379 1477.8931 1479.4422 1479.7302 1485.6863 1513.0453 1561.9928 1602.9866 1636.9344 1665.2852 2949.5230 2969.3055 2973.1223 2979.9061 2986.2422 3004.2495 3008.4524 3022.6842 3029.3306 3033.1444 3040.4247 3047.5360 3058.3998 3092.1285 3099.6905 3133.0782 3136.5569 3578.3523 3598.3252 4.3560 3.7250 3.9559 3.5127 1.1368 1.4384 3.1083 2.7568 3.8260 3.7433 4.2327 3.4486 4.2727 2.3970 2.6142 1.6168 2.3024 3.2939 4.7694 2.5548 4.1531 4.4411 5.1295 3.8553 2.7892 5.6970 2.9270 5.7725 1.1744 2.8643 10.1847 4.3382 9.5161 9.8338 11.0933 4.9752 1.5500 4.2676 3.4520 1.9321 2.3844 1.9515 2.5631 1.9077 2.8113 3.4147 2.8632 2.9763 2.4601 1.5317 1.8799 1.7167 3.6380 1.0533 1.3010 1.2979 2.3275 1.7382 2.5256 1.9226 2.5803 1.3913 2.0873 1.9528 1.3262 3.1875 1.9533 1.7980 1.3441 1.4430 1.8085 1.4943 1.5960 1.5174 3.4153 1.2900 1.3540 1.6765 1.1451 1.0930 1.1385 1.0456 1.0959 1.1029 1.0768 1.0571 1.1691 2.5125 7.6792 7.9331 10.4237 10.1455 1.0680 1.0633 1.0636 1.0641 1.0621 1.0337 1.0326 1.0858 1.0935 1.0957 1.1011 1.1014 1.0989 1.1024 1.1021 1.1024 1.1009 1.0773 1.0815 0.0026 0.0038 0.0100 0.0129 0.0057 0.0102 0.0240 0.0242 0.0436 0.0719 0.0957 0.0849 0.1501 0.1016 0.1385 0.0916 0.1352 0.2280 0.3541 0.2017 0.3477 0.4023 0.5302 0.4662 0.3632 0.7909 0.4159 1.0406 0.2227 0.6461 2.4602 1.1518 2.7262 2.8558 3.4689 1.7024 0.5500 1.5449 1.3141 0.8002 1.0446 0.8753 1.2881 0.9612 1.5242 1.8897 1.7108 1.8282 1.5688 0.9908 1.2366 1.2015 2.6041 0.7727 0.9784 0.9800 1.8089 1.3630 2.1389 1.6804 2.2934 1.2696 1.9491 1.8289 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