Gaussian 09 GINC-KIMIK2023 CBGUSER 000100271 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.21359999999976 0 1 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12739.inp" -scrdir="/scratch/" chk=000100271.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100271 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 21 21 22 22 23 23 23 24 25 25 25 13 19 20 9 10 13 11 12 14 16 20 23 19 20 25 16 45 46 11 26 27 12 28 29 30 31 32 33 15 17 18 16 19 21 34 22 35 24 36 24 37 38 39 40 41 42 43 44 1.2316 1.2309 1.2362 1.4612 1.4666 1.3934 1.4655 1.4645 1.3929 1.409 1.4055 1.4677 1.3901 1.4055 1.4605 1.3825 1.0122 1.0103 1.527 1.0951 1.097 1.5295 1.094 1.097 1.0969 1.0968 1.0969 1.0968 1.4778 1.4152 1.4151 1.3551 1.4917 1.3949 1.0877 1.3949 1.0876 1.3946 1.0861 1.3951 1.0861 1.0947 1.0932 1.0947 1.0862 1.0924 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 9 10 11 11 12 16 16 20 19 19 20 16 16 45 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 9 9 30 5 5 5 10 10 32 1 1 4 5 5 17 13 13 16 6 6 8 14 14 21 14 14 22 2 2 7 3 3 6 17 17 24 18 18 24 6 6 6 38 38 39 21 21 22 7 7 7 42 42 43 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 10 13 13 12 14 14 20 23 23 20 25 25 45 46 46 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 4 15 15 17 18 18 16 19 19 8 15 15 21 34 34 22 35 35 7 15 15 6 7 7 24 36 36 24 37 37 38 39 40 39 40 40 22 41 41 42 43 44 43 44 44 116.1031 119.1288 124.7681 118.1538 120.5247 121.2505 124.0319 118.5968 117.3713 124.8273 117.5865 117.5862 120.1892 120.7041 119.1051 111.655 110.2925 106.9377 109.9148 110.5914 107.3208 113.1759 109.9122 106.5365 109.6434 109.872 107.511 110.7188 109.2617 110.7719 109.7874 108.0344 108.2216 110.8409 109.2061 111.1668 109.9719 107.6644 107.9359 124.7816 118.054 117.1626 121.3976 121.3784 117.224 121.2305 117.6479 121.1215 119.624 118.8028 121.5732 121.3878 120.659 117.9486 121.3818 120.7266 117.8853 124.4936 119.6944 115.8119 122.9185 121.6773 115.4042 120.0039 120.017 119.9789 119.9986 120.0322 119.9689 109.2832 112.0784 109.2799 107.8276 110.5444 107.8157 120.0039 120.0036 119.9925 112.8307 108.6307 108.5993 109.2471 109.2596 108.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 20 20 23 23 16 16 23 23 16 16 16 20 20 20 20 20 25 25 19 19 25 25 19 19 19 20 20 20 45 45 46 46 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 4 4 5 5 18 18 5 5 17 17 13 13 19 19 13 13 16 16 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 23 23 23 23 23 23 19 19 19 19 20 20 20 20 25 25 25 25 25 25 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 11 26 27 11 26 27 12 28 29 12 28 29 1 15 1 15 9 30 31 9 30 31 10 32 33 10 32 33 17 18 17 18 8 15 8 15 3 7 3 7 38 39 40 38 39 40 2 15 2 15 3 6 3 6 42 43 44 42 43 44 6 15 6 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 19 16 19 21 34 21 34 22 35 22 35 6 8 6 8 2 7 2 7 24 36 24 36 24 37 24 37 22 41 22 41 21 41 21 41 36.0667 158.5836 -85.0299 -144.007 -21.4901 94.8964 18.1555 141.1119 -102.6963 -161.7662 -38.8098 77.3821 0.0055 179.5119 179.9249 -0.5686 21.3492 -99.6867 141.1822 -155.6233 83.3408 -35.7903 31.5549 -89.7521 151.2628 -151.4957 87.1973 -31.7878 -29.9931 150.0211 153.1293 -26.8564 -179.9332 0.0845 -0.0034 -179.9857 179.7727 -0.1674 -0.1579 179.902 -60.5636 179.9689 60.5184 119.3709 -0.0966 -119.5471 -179.9775 0.0935 0.0232 -179.9058 -179.8707 0.0702 0.1286 -179.9305 -0.287 -121.5772 120.9972 179.7137 58.4235 -59.0021 -179.6665 0.3153 -0.1206 179.8612 -57.0455 63.6787 -178.5061 -179.7785 -59.0542 58.761 61.9024 -177.3733 -59.5581 -53.0775 67.7774 -174.8611 -176.1825 -55.3276 62.0339 65.8661 -173.279 -55.9175 89.5414 -90.451 -89.9993 90.0083 -179.967 -0.7593 0.0193 179.227 179.976 -0.955 -0.0103 179.0587 -179.8944 0.1237 0.0977 -179.8841 -0.1216 179.811 179.886 -0.1814 -0.0194 179.818 -179.2478 0.5895 0.0013 179.7968 -179.0933 0.7022 0.0097 -179.9878 -179.8277 0.1748 -0.0008 179.9967 -179.7964 0.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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= 18528 NPrTT= 94983 LenC2= 15193 LenP2D= 47029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00161 0.00354 0.00361 0.00611 0.00858 0.00943 0.01199 0.01314 0.01435 0.01526 0.01612 0.01639 0.01678 0.01829 0.01889 0.01935 0.01950 0.02033 0.02053 0.02116 0.02157 0.02158 0.02158 0.02163 0.02263 0.02957 0.03194 0.03617 0.03777 0.04079 0.04396 0.05295 0.05425 0.05535 0.05736 0.05991 0.06536 0.06682 0.07284 0.07580 0.07725 0.07820 0.08107 0.09069 0.09213 0.09366 0.09546 0.09684 0.11048 0.12897 0.14907 0.15604 0.15845 0.15914 0.15991 0.15998 0.16000 0.16004 0.16010 0.16055 0.16071 0.16076 0.16440 0.19008 0.21177 0.21778 0.22055 0.22699 0.23312 0.23464 0.23994 0.24458 0.24816 0.24860 0.25019 0.25043 0.25442 0.25677 0.26627 0.27902 0.28641 0.29600 0.30995 0.31950 0.32649 0.32926 0.33935 0.34000 0.34022 0.34066 0.34124 0.34197 0.34213 0.34268 0.34277 0.34340 0.34440 0.34506 0.34566 0.34698 0.35152 0.35254 0.35265 0.35287 0.35326 0.35982 0.36151 0.36363 0.36809 0.36990 0.39367 0.40605 0.41269 0.41641 0.42465 0.44014 0.44562 0.45446 0.45646 0.45984 0.46484 0.46754 0.46782 0.47548 0.50081 0.51799 0.79597 0.80965 0.88741 0.89623 1.09390 RFO step: Lambda=-5.80898514D-09. 1 2 0.00089195 0.00000029 0.00000012 0.00000007 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 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 2.46419 2.40413 2.38898 2.79579 2.80683 2.61186 2.79695 2.77960 2.65566 2.63859 2.69784 2.79100 2.73942 2.63066 2.79857 2.57335 1.98160 1.91993 2.90836 2.07872 2.09018 2.92242 2.08660 2.09216 2.09734 2.09951 2.10203 2.08263 2.81495 2.70622 2.70444 2.69810 2.74533 2.66300 2.06683 2.66361 2.06769 2.67153 2.07224 2.67231 2.07221 2.08939 2.07809 2.08827 2.06870 2.07693 2.08325 2.08320 2.00673 2.06491 2.18427 2.03293 2.09116 2.14452 2.13919 2.10639 2.03740 2.18738 2.06849 2.02715 1.97217 2.14221 2.16320 1.92207 1.88400 1.90540 1.91658 1.93390 1.90106 1.94175 1.92228 1.89262 1.90887 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0.00010 0.00009 0.00001 0.00000 0.00009 0.00009 0.00009 0.00017 0.00017 0.00017 -0.00001 0.00000 0.00005 0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00016 -0.00017 -0.00018 -0.00015 -0.00016 -0.00017 -0.00014 -0.00015 -0.00016 -0.00004 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00005 0.00008 0.00008 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00025 0.00025 0.00024 0.00023 0.00023 -0.00040 -0.00036 -0.00036 -0.00039 -0.00034 -0.00034 0.00001 0.00000 -0.00001 -0.00001 -0.00050 -0.00044 -0.00045 -0.00069 -0.00063 -0.00064 0.00037 0.00038 0.00041 0.00056 0.00058 0.00061 0.00037 0.00045 0.00017 0.00025 0.00011 0.00012 0.00004 0.00004 -0.00012 -0.00013 -0.00005 -0.00006 0.00006 0.00008 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00007 0.00007 0.00000 0.00001 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00024 0.00018 0.00019 0.00024 0.00018 0.00019 0.00024 0.00018 0.00019 0.00014 0.00009 0.00011 0.00012 0.00007 0.00009 0.00007 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00008 -0.00002 0.00001 -0.00005 0.00003 0.00003 0.00010 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00009 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00007 0.00001 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00023 0.00020 0.00020 0.00015 0.00013 0.00013 -0.00029 -0.00026 -0.00025 -0.00021 -0.00018 -0.00017 0.00000 -0.00005 -0.00007 -0.00013 -0.00051 -0.00048 -0.00047 -0.00079 -0.00075 -0.00075 0.00047 0.00051 0.00053 0.00075 0.00078 0.00080 0.00046 0.00053 0.00019 0.00025 0.00003 0.00003 -0.00001 -0.00001 -0.00009 -0.00009 -0.00006 -0.00005 0.00004 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00015 -0.00017 0.00000 -0.00002 0.00017 0.00016 0.00002 0.00001 0.00002 0.00002 0.00002 0.00016 0.00016 0.00016 0.00003 0.00002 0.00002 0.00002 0.00022 0.00017 0.00017 0.00025 0.00019 0.00019 0.00024 0.00018 0.00018 -0.00002 -0.00008 -0.00007 -0.00003 -0.00009 -0.00009 -0.00007 -0.00013 -0.00012 -0.00004 -0.00001 0.00002 0.00004 0.00004 0.00008 -0.00002 0.00002 -0.00004 0.00003 0.00003 0.00009 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00008 0.00008 0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00008 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 2.46422 2.40412 2.38898 2.79578 2.80685 2.61184 2.79697 2.77960 2.65565 2.63859 2.69782 2.79101 2.73941 2.63067 2.79858 2.57334 1.98164 1.91993 2.90837 2.07873 2.09017 2.92240 2.08661 2.09216 2.09734 2.09952 2.10202 2.08261 2.81493 2.70623 2.70444 2.69812 2.74533 2.66301 2.06683 2.66361 2.06769 2.67153 2.07224 2.67232 2.07221 2.08940 2.07809 2.08827 2.06870 2.07693 2.08325 2.08320 2.00671 2.06493 2.18429 2.03287 2.09118 2.14462 2.13920 2.10639 2.03739 2.18738 2.06849 2.02714 1.97213 2.14220 2.16324 1.92206 1.88400 1.90541 1.91656 1.93392 1.90106 1.94168 1.92230 1.89261 1.90893 1.91633 1.88095 1.92758 1.93341 1.92541 1.90018 1.90169 1.87443 1.96806 1.94646 1.91135 1.91760 1.85408 1.86091 2.07394 2.09420 2.11340 2.09702 2.13596 2.05020 2.05085 2.15214 2.07139 2.05973 2.10481 2.11864 2.11062 2.09904 2.07338 2.10902 2.10773 2.06614 2.06160 2.20036 2.02112 2.11623 2.14832 2.01813 2.11436 2.07548 2.09334 2.11591 2.07421 2.09300 1.93718 1.86677 1.93635 1.90015 1.92240 1.89947 2.06611 2.10905 2.10800 1.86857 1.92045 1.92219 1.93473 1.92654 1.89162 0.97964 3.07183 -1.14730 -1.92621 0.16598 2.23003 -0.11132 2.00834 -2.22047 2.77606 -1.38747 0.66691 0.08160 -3.12160 -2.79807 0.28191 0.04024 -2.06646 2.14359 -2.92429 1.25220 -0.82093 0.82833 -1.33892 2.88871 -2.49626 1.61968 -0.43587 -0.24111 2.90162 3.08934 -0.05111 -3.05804 0.08616 0.06099 -3.07800 -3.11343 0.06153 0.04989 -3.05834 -1.09482 3.11785 1.04862 2.02548 -0.04504 -2.11427 3.05263 -0.07440 -0.06842 3.08774 3.11073 -0.06490 -0.05097 3.05657 0.00561 -2.09831 2.10064 -3.11730 1.06196 -1.02228 2.97015 -0.17407 -0.06184 3.07712 -0.93781 1.18861 -3.05530 -3.01016 -0.88374 1.15553 1.17213 -2.98463 -0.94536 -0.78893 1.39411 -2.88262 -2.91637 -0.73334 1.27312 1.30624 -2.79391 -0.78746 0.45816 -2.53912 -2.62111 0.66479 -3.12560 -0.00280 0.01491 3.13772 3.12125 -0.04666 -0.01924 3.09604 3.04841 -0.09048 -0.23060 2.91369 0.08853 -3.06896 -2.90715 0.21854 -0.00162 3.13554 -3.12470 0.01247 0.01045 3.13927 -3.10544 0.02337 -0.00771 3.14150 3.13835 0.00437 0.00333 3.13731 -3.12536 0.00863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.003841 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332696e-08 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 21 21 22 22 23 23 23 24 25 25 25 13 19 20 9 10 13 11 12 14 16 20 23 19 20 25 16 45 46 11 26 27 12 28 29 30 31 32 33 15 17 18 16 19 21 34 22 35 24 36 24 37 38 39 40 41 42 43 44 1.304 1.2722 1.2642 1.4795 1.4853 1.3821 1.4801 1.4709 1.4053 1.3963 1.4276 1.4769 1.4496 1.3921 1.4809 1.3618 1.0486 1.016 1.539 1.1 1.1061 1.5465 1.1042 1.1071 1.1099 1.111 1.1123 1.1021 1.4896 1.4321 1.4311 1.4278 1.4528 1.4092 1.0937 1.4095 1.0942 1.4137 1.0966 1.4141 1.0966 1.1057 1.0997 1.1051 1.0947 1.0991 1.1024 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 9 9 10 11 11 12 16 16 20 19 19 20 16 16 45 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 9 9 30 5 5 5 10 10 32 1 1 4 5 5 17 13 13 16 6 6 8 14 14 21 14 14 22 2 2 7 3 3 6 17 17 24 18 18 24 6 6 6 38 38 39 21 21 22 7 7 7 42 42 43 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 10 13 13 12 14 14 20 23 23 20 25 25 45 46 46 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 4 15 15 17 18 18 16 19 19 8 15 15 21 34 34 22 35 35 7 15 15 6 7 7 24 36 36 24 37 37 38 39 40 39 40 40 22 41 41 42 43 44 43 44 44 114.9771 118.3104 125.1497 116.4785 119.8149 122.8717 122.5667 120.687 116.7345 125.3277 118.5158 116.1471 112.9972 122.7393 123.9419 110.1266 107.9452 109.1713 109.8117 110.8041 108.9227 111.2542 110.1387 108.4389 109.37 109.7972 107.7708 110.442 110.7783 110.3159 108.8729 108.9581 107.3968 112.7639 111.5257 109.5097 109.8694 106.2288 106.6235 118.8285 119.9882 121.0893 120.1501 122.3812 117.4687 117.5045 123.3089 118.6823 118.0122 120.5971 121.3905 120.9288 120.2651 118.7976 120.8376 120.7628 118.3829 118.1198 126.0722 115.802 121.2514 123.0894 115.6299 121.1438 118.9164 119.9392 121.2321 118.8439 119.9199 110.9924 106.9585 110.9449 108.8709 110.1451 108.8312 118.38 120.8392 120.7793 107.0614 110.0338 110.1331 110.8518 110.3824 108.382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 20 20 23 23 16 16 23 23 16 16 16 20 20 20 20 20 25 25 19 19 25 25 19 19 19 20 20 20 45 45 46 46 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 4 4 5 5 18 18 5 5 17 17 13 13 19 19 13 13 16 16 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 23 23 23 23 23 23 19 19 19 19 20 20 20 20 25 25 25 25 25 25 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 11 26 27 11 26 27 12 28 29 12 28 29 1 15 1 15 9 30 31 9 30 31 10 32 33 10 32 33 17 18 17 18 8 15 8 15 3 7 3 7 38 39 40 38 39 40 2 15 2 15 3 6 3 6 42 43 44 42 43 44 6 15 6 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 19 16 19 21 34 21 34 22 35 22 35 6 8 6 8 2 7 2 7 24 36 24 36 24 37 24 37 22 41 22 41 21 41 21 56.1162 175.9917 -65.7473 -110.3728 9.5028 127.7637 -6.3616 115.0839 -127.2095 159.0686 -79.486 38.2207 4.6753 -178.8517 -160.3132 16.1598 2.3347 -118.3724 122.8458 -167.5043 71.7886 -46.9932 47.4323 -76.7434 165.4808 -143.0681 92.7561 -25.0197 -13.8412 166.22 176.9957 -2.9432 -175.2143 4.935 3.4948 -176.3559 -178.3813 3.53 2.8618 -175.227 -62.7306 178.637 60.079 116.0512 -2.5811 -121.1391 174.9113 -4.2529 -3.9201 176.9157 178.2224 -3.7279 -2.9215 175.1282 0.3205 -120.2254 120.3562 -178.6174 60.8367 -58.5817 170.1755 -9.975 -3.5445 176.3049 -53.7453 68.093 -175.0654 -172.4838 -50.6455 66.1962 67.1443 -171.0174 -54.1758 -45.201 79.881 -165.1578 -167.0939 -42.012 72.9492 74.8459 -160.0721 -45.1109 26.2531 -145.4802 -150.1795 38.0873 -179.0863 -0.165 0.8555 179.7768 178.8363 -2.675 -1.1041 177.3846 174.6621 -5.1835 -13.2104 166.944 5.0692 -175.8428 -166.5722 12.5158 -0.0928 179.6533 -179.0297 0.7164 0.5997 179.8663 -177.9241 1.3425 -0.4427 179.9942 179.8138 0.2507 0.1908 179.7542 -179.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.21359999999976 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336618 0.000000 6.234588 4.628207 0.000000 2.327258 3.417447 6.323182 0.000000 5.053021 5.832516 8.513340 2.894566 0.000000 4.442112 4.035530 2.322095 4.538160 6.820417 0.000000 4.466909 2.320721 2.308290 4.558585 6.949297 2.376065 0.000000 3.372974 4.746291 4.735027 3.465175 5.581039 2.412971 4.180617 0.000000 2.819661 4.499452 7.768131 1.461184 2.462285 5.930256 5.943207 4.538184 0.000000 3.675580 3.744444 6.067877 1.466557 2.465302 4.489607 4.508937 3.795020 2.484261 0.000000 4.173521 5.767777 8.595125 2.472555 1.465503 6.677778 6.977250 5.074308 1.527005 2.802771 0.000000 4.807361 4.772892 7.406338 2.501127 1.464459 5.974375 5.808818 5.233342 2.746666 1.529480 2.513491 0.000000 1.231585 2.797594 5.562044 1.393371 4.279916 3.752723 3.781559 2.846446 2.461434 2.534337 3.687381 3.813321 0.000000 6.416140 7.138815 9.689364 4.286399 1.392923 8.041713 8.216924 6.777568 3.736710 3.729952 2.482248 2.490255 5.668897 0.000000 2.326543 2.357922 4.084728 2.450633 5.160008 2.379370 2.442042 2.389391 3.799856 2.906459 4.848342 4.384433 1.477841 6.514413 0.000000 3.181090 3.580577 3.616243 3.288187 5.713112 1.409035 2.798892 1.382485 4.612180 3.508869 5.397712 5.036315 2.469172 6.989905 1.355064 0.000000 7.082263 8.267332 10.612044 5.142281 2.448843 8.798641 9.257356 7.241864 4.433226 4.758201 2.945216 3.751837 6.455784 1.415166 7.371726 7.695148 0.000000 7.401332 7.587235 10.191253 5.190300 2.448584 8.785649 8.702811 7.818786 4.763678 4.419699 3.735783 2.945744 6.578634 1.415133 7.302327 7.856463 2.416113 0.000000 3.241699 1.230946 3.594981 3.340363 5.889888 2.805269 1.390114 3.761455 4.652072 3.551553 5.799035 4.845485 2.540731 7.214770 1.491745 2.480132 8.253023 7.773330 0.000000 5.022731 3.612842 1.236190 5.115867 7.420747 1.405523 1.405452 3.726845 6.551544 4.969821 7.423924 6.365730 4.325860 8.647531 2.848598 2.485475 9.563838 9.220070 2.477759 0.000000 8.471160 9.553042 11.831747 6.511269 3.726215 10.076342 10.530502 8.555410 5.788901 6.035678 4.317415 4.907371 7.839651 2.450431 8.724645 9.022139 1.394883 2.789861 9.562499 10.823420 0.000000 8.739637 8.970996 11.455948 6.549251 3.726013 10.065069 10.046558 9.048991 6.045642 5.772620 4.890917 4.322474 7.941116 2.450351 8.666120 9.160156 2.789730 1.394906 9.151756 10.520976 2.415958 0.000000 5.561873 5.503183 2.764877 5.648302 7.688804 1.467655 3.717456 2.796238 6.975543 5.518175 7.534487 6.960320 4.942659 8.814855 3.711140 2.473669 9.421152 9.610849 4.272860 2.454850 10.644571 10.812901 0.000000 9.212497 9.865375 12.218933 7.114809 4.222243 10.652552 10.886186 9.376207 6.477512 6.463011 5.124658 5.136745 8.494173 2.829321 9.300444 9.682178 2.415805 2.416164 9.963050 11.258706 1.394594 1.395060 11.286562 0.000000 5.593810 2.777707 2.741701 5.673538 7.916002 3.712483 1.460518 5.641061 6.989518 5.542984 8.067373 6.657304 4.978922 9.135367 3.785820 4.259410 10.281928 9.447287 2.438428 2.451436 11.509964 10.771000 4.906204 11.731511 0.000000 2.433626 4.877114 8.091323 2.108165 3.407491 6.144779 6.301188 4.531703 1.095149 3.389651 2.161096 3.826074 2.560577 4.585949 4.018353 4.761111 5.052424 5.706486 4.992894 6.857541 6.395923 6.924139 7.134787 7.219016 7.402314 0.000000 3.254453 4.369133 8.153352 2.066959 2.742010 6.525157 6.144485 5.419607 1.096964 2.912349 2.171019 2.852297 2.974470 3.903507 4.264511 5.281398 4.772881 4.682156 4.804169 6.950726 6.037984 5.966464 7.693064 6.547162 7.006933 1.765789 0.000000 3.933503 3.058077 5.286634 2.107248 3.405411 4.042817 3.670062 3.981093 3.322866 1.094003 3.852286 2.158966 2.733100 4.587062 2.627323 3.323673 5.717912 5.043768 2.851533 4.246571 6.935005 6.390640 5.191541 7.222701 4.576644 4.181016 3.545279 0.000000 4.046140 4.455406 5.931484 2.066434 2.766914 4.174417 4.741214 3.239830 3.049423 1.097045 3.040927 2.164145 2.917622 3.884069 3.078475 3.235492 4.686902 4.703787 3.981014 4.887638 5.945579 5.958948 4.960342 6.490032 5.912752 3.801494 3.733942 1.767083 0.000000 4.270835 6.174757 8.466768 2.758276 2.100318 6.401994 7.076378 4.541801 2.160754 3.052569 1.096858 3.087271 3.793301 2.940922 4.841132 5.121020 3.042758 4.310887 5.993919 7.320370 4.409957 5.363984 7.076842 5.403983 8.290057 2.488280 3.074801 4.140732 2.898596 0.000000 4.792671 6.567763 9.636936 3.398755 2.119161 7.707063 7.947771 6.018812 2.138176 3.848480 1.096824 3.355855 4.519067 2.656842 5.793918 6.392460 2.818760 3.866525 6.713043 8.450115 4.057666 4.844380 8.565544 4.921820 9.000071 2.459652 2.475911 4.862650 4.135255 1.777216 0.000000 4.937832 4.513242 7.700349 2.825932 2.098704 6.457416 5.890484 5.920765 2.922679 2.165272 3.010812 1.096852 4.041693 2.976936 4.668263 5.545962 4.335932 3.114368 4.859171 6.661596 5.404483 4.484164 7.583733 5.464659 6.554057 4.003554 2.602562 2.465217 3.069949 3.824264 3.649460 0.000000 5.724755 5.344072 7.450112 3.415770 2.123100 6.189849 6.077239 5.661473 3.812718 2.135493 3.397918 1.096795 4.639359 2.658213 4.950659 5.439114 3.906574 2.763260 5.316620 6.524869 4.875004 4.017554 7.065140 4.919958 6.853926 4.874567 3.944038 2.473264 2.438096 3.799640 4.214799 1.773976 0.000000 6.682708 8.274861 10.497231 4.962687 2.707396 8.533325 9.198210 6.749483 4.197913 4.798332 2.676454 4.094774 6.166166 2.180728 7.139306 7.366318 1.087687 3.415140 8.174794 9.422019 2.133288 3.876862 9.079866 3.387174 10.326776 4.621857 4.731175 5.842065 4.602043 2.457618 2.510188 4.778709 4.400582 0.000000 7.275757 7.010247 9.733991 5.053484 2.708126 8.522156 8.177896 7.830582 4.799195 4.185494 4.076704 2.667086 6.397074 2.181329 7.016738 7.676201 3.415458 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AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199319 0.000000 6.366991 4.671880 0.000000 2.312743 3.061593 6.483893 0.000000 4.631903 5.321388 8.538189 2.855512 0.000000 4.247667 4.114601 2.347120 4.891945 7.105545 0.000000 4.847450 2.336328 2.336167 4.481745 6.693574 2.386495 0.000000 2.565231 4.822166 4.710892 4.136739 6.302609 2.364319 4.139368 0.000000 2.719083 4.373633 7.924731 1.479469 2.480009 6.196532 5.941973 5.027304 0.000000 3.688713 2.835715 6.356368 1.485308 2.513062 5.196470 4.309564 5.007826 2.500152 0.000000 3.653718 5.440901 8.617623 2.474763 1.480083 6.876997 6.794072 5.637635 1.539037 2.946396 0.000000 4.723446 4.217965 7.804813 2.502615 1.470901 6.669400 5.799112 6.298654 2.676959 1.546478 2.509089 0.000000 1.303991 3.029280 5.640847 1.382135 4.043229 3.786940 3.861895 2.831674 2.457363 2.545624 3.448591 3.804202 0.000000 5.877176 6.592255 9.555163 4.238447 1.405316 8.187191 7.840590 7.388239 3.791873 3.760043 2.496776 2.526326 5.358687 0.000000 2.420962 2.430128 4.155964 2.501096 5.025696 2.453078 2.458719 2.432764 3.845207 3.027351 4.728365 4.526360 1.489606 6.275424 0.000000 2.856219 3.669792 3.623944 3.714902 6.042662 1.396282 2.783493 1.361756 4.914738 4.299052 5.639470 5.739215 2.494367 7.189234 1.427773 0.000000 6.254626 7.700908 10.384414 5.056935 2.459139 8.821755 8.808422 7.723261 4.394297 4.884706 2.876955 3.828665 6.004362 1.432068 7.026402 7.763183 0.000000 7.060938 7.065584 10.024382 5.186714 2.485402 8.937631 8.322968 8.442733 4.927214 4.351298 3.818244 2.970887 6.370873 1.431129 7.106053 8.078732 2.447374 0.000000 3.694310 1.272210 3.681608 3.101526 5.501892 2.850920 1.449641 3.727670 4.539252 3.097593 5.498539 4.628494 2.589640 6.746938 1.452765 2.477925 7.716471 7.340127 0.000000 5.131889 3.637884 1.264193 5.251033 7.421334 1.427634 1.392086 3.693232 6.680132 5.233886 7.420613 6.722951 4.380100 8.503882 2.893496 2.476639 9.324295 9.063976 2.524523 0.000000 7.625890 8.974654 11.495897 6.435731 3.750689 10.012449 10.013375 8.964456 5.795189 6.144043 4.281907 4.997356 7.376050 2.472068 8.334682 9.018893 1.409199 2.817204 8.990317 10.493774 0.000000 8.294163 8.438944 11.171312 6.536673 3.767183 10.111264 9.590221 9.584479 6.206121 5.731199 4.958584 4.379529 7.673927 2.470416 8.399647 9.287602 2.814969 1.409523 8.670248 10.262284 2.428751 0.000000 5.183542 5.586904 2.758856 6.165183 8.247322 1.476935 3.724722 2.791439 7.372812 6.539484 7.943738 7.958488 4.985677 9.243007 3.809851 2.497166 9.730740 10.034749 4.326624 2.473164 10.858717 11.126933 0.000000 8.561778 9.320829 11.874771 7.091440 4.281505 10.620618 10.384298 9.837663 6.592570 6.520398 5.167356 5.240971 8.132513 2.876458 8.966122 9.729592 2.458683 2.460392 9.434093 10.939311 1.413715 1.414127 11.524153 0.000000 6.170182 2.763316 2.748868 5.486040 7.505050 3.731151 1.480941 5.615815 6.927032 5.043339 7.794614 6.405268 5.102087 8.602973 3.818566 4.263047 9.705642 8.882059 2.518818 2.438870 10.860457 10.134848 4.906890 11.072867 0.000000 2.199140 4.855604 8.127181 2.098025 3.426284 6.207133 6.259191 4.706386 1.100014 3.420509 2.173995 3.767764 2.486758 4.641418 3.972550 4.844234 4.994812 5.880298 4.875594 6.865572 6.385097 7.094300 7.270236 7.331341 7.359462 0.000000 3.572999 4.469950 8.494707 2.118254 2.806291 6.933907 6.359990 5.939214 1.106075 2.801602 2.191177 2.709610 3.220252 4.059141 4.499783 5.704605 4.802237 5.015458 4.922563 7.262020 6.145626 6.313311 8.193168 6.816280 7.170261 1.795150 0.000000 4.230934 2.083114 6.116463 2.134169 3.440728 5.275495 3.910691 5.449026 3.202045 1.104182 3.907943 2.177962 3.001030 4.640193 3.168162 4.539644 5.860917 5.025923 2.739991 5.049249 7.081972 6.412618 6.706884 7.338181 4.382977 4.068228 3.214371 0.000000 3.886859 3.066494 5.715323 2.114736 2.896398 4.620428 3.917585 4.644446 3.264633 1.107126 3.430518 2.185658 2.727354 3.933821 2.826840 3.878865 4.978709 4.460754 2.960184 4.661266 6.155970 5.746210 5.888021 6.501052 4.727321 4.071592 3.785895 1.786383 0.000000 3.373454 5.765516 8.365525 2.781766 2.141949 6.482915 6.767748 5.051931 2.169213 3.384996 1.109864 3.241559 3.370918 2.896647 4.586094 5.244970 2.918413 4.283977 5.574211 7.192804 4.274768 5.293762 7.397334 5.312248 7.903782 2.439757 3.092776 4.439044 3.561080 0.000000 4.385183 6.375165 9.698366 3.427203 2.137018 7.909512 7.845454 6.520676 2.171174 3.939697 1.111013 3.265842 4.376480 2.723253 5.737663 6.631018 2.764939 4.035661 6.512650 8.488676 4.064711 5.010567 8.945773 5.044985 8.827510 2.542237 2.481618 4.816806 4.507587 1.789831 0.000000 5.163125 4.393287 8.441778 2.927111 2.145117 7.366410 6.293020 6.989411 2.829363 2.190485 2.939976 1.112344 4.293994 3.091985 5.093335 6.409178 4.373865 3.393709 5.054252 7.347234 5.499175 4.763517 8.717134 5.681416 6.770066 3.904523 2.407134 2.409919 3.084840 3.890436 3.429199 0.000000 5.608027 4.576602 7.856585 3.404971 2.112081 6.978545 5.964816 6.887896 3.759151 2.135138 3.426836 1.102081 4.593672 2.649344 5.061483 6.218337 4.051735 2.575292 4.984793 6.884551 5.007850 3.918942 8.248868 4.976181 6.409187 4.838715 3.796891 2.547531 2.370540 4.024994 4.154030 1.775755 0.000000 5.667669 7.704657 10.289034 4.842662 2.702725 8.537742 8.754968 7.185247 4.045896 4.990660 2.523743 4.171367 5.632964 2.196784 6.761263 7.396587 1.093721 3.448398 7.623012 9.187650 2.160319 3.908343 9.374926 3.437405 9.777609 4.428450 4.594068 6.026778 5.107433 2.306533 2.297156 4.721907 4.616018 0.000000 7.180003 6.547763 9.667087 5.097788 2.754899 8.784848 7.892122 8.538121 5.029054 4.034572 4.203779 2.654953 6.331746 2.201640 6.935367 8.008113 3.451801 1.094175 6.953991 8.744791 3.910437 2.156441 9.967426 3.436025 8.291604 6.071935 4.980593 4.499642 4.197492 4.797321 4.546313 2.944817 1.981427 4.374933 0.000000 8.091570 9.828219 12.189858 7.156377 4.621323 10.595919 10.791375 9.379563 6.430495 7.018199 4.896570 5.955958 7.993722 3.456415 8.998004 9.575670 2.163965 3.913713 9.769201 11.185435 1.096582 3.427678 11.344335 2.179102 11.716872 6.877186 6.842849 8.001293 7.006711 4.734737 4.560058 6.460519 6.041663 2.466326 5.006964 0.000000 9.194083 8.942173 11.644662 7.319550 4.645573 10.768378 10.085945 10.422892 7.082383 6.365428 5.928854 5.012192 8.482732 3.454486 9.109304 10.029354 3.911420 2.163451 9.241375 10.800738 3.427426 1.096567 11.806599 2.179252 10.495414 8.023498 7.108373 6.920784 6.358425 6.313938 6.009457 5.312429 4.375003 5.004871 2.458767 4.342019 0.000000 5.210306 6.033632 3.494296 6.532492 8.788149 2.138653 4.337526 2.796487 7.640126 7.109191 8.318162 8.548217 5.240439 9.844886 4.196401 2.838489 10.273589 10.732058 4.813412 3.189650 11.446937 11.854357 1.105660 12.201738 5.525464 7.386399 8.449826 7.270494 6.579747 7.761706 9.258887 9.241926 8.949104 9.823319 10.697066 11.884994 12.584932 0.000000 6.167554 5.970049 2.194246 6.946895 8.989102 2.082809 3.836051 3.863564 8.235260 7.156346 8.809966 8.587707 5.840374 9.958583 4.534623 3.372695 10.519237 10.642296 4.754369 2.450658 11.611756 11.719340 1.099680 12.186995 4.753306 8.210021 9.005893 7.213617 6.453348 8.307215 9.844412 9.342224 8.774510 10.238183 10.501123 12.137367 12.328107 1.793961 0.000000 5.274543 6.133605 3.519562 6.270799 8.059224 2.137610 4.402776 2.807802 7.395868 6.625918 7.763177 7.934830 5.150851 8.935261 4.149374 2.819678 9.300091 9.746755 4.863045 3.220701 10.351238 10.748042 1.105067 11.043215 5.632335 7.299234 8.307141 6.953888 5.876589 7.096014 8.750755 8.787459 8.191058 8.925136 9.777615 10.769188 11.450351 1.812526 1.793033 0.000000 9.612835 10.379902 12.816450 8.181509 5.376190 11.599797 11.393560 10.825154 7.673402 7.593328 6.232329 6.311625 9.204711 3.971167 10.017094 10.740824 3.451883 3.452856 10.482838 11.917466 2.187163 2.186899 12.456915 1.094709 12.059698 8.387988 7.888219 8.395807 7.536589 6.333856 6.055528 6.728264 5.988032 4.339179 4.335524 2.522205 2.521312 13.152914 13.101171 11.929809 0.000000 6.151346 2.210843 3.821970 5.159397 7.101758 4.471580 2.087157 6.054452 6.528505 4.615192 7.453791 5.879000 5.007541 8.220458 3.948722 4.716074 9.407568 8.436181 2.505422 3.336458 10.571706 9.722540 5.773521 10.732246 1.099064 7.042844 6.615402 3.778265 4.502759 7.714222 8.435147 6.093806 5.890237 9.534151 7.767446 11.476086 10.048423 6.346840 5.740872 6.465059 11.731675 0.000000 6.842601 3.540900 2.722338 6.033202 7.742710 4.091594 2.127691 6.120131 7.491740 5.391731 8.187406 6.651098 5.731284 8.714013 4.434451 4.774818 9.825398 8.867271 3.244886 2.735682 10.889163 10.037407 5.126323 11.002457 1.102408 8.006500 7.778926 4.797805 4.903316 8.253632 9.250387 7.108024 6.481671 9.978891 8.254507 11.759270 10.321672 5.897330 4.826699 5.729602 11.939685 1.812678 0.000000 6.736500 3.503823 2.728831 6.306322 8.496883 4.034410 2.128916 6.019575 7.722156 6.012303 8.689798 7.408023 5.786483 9.637081 4.464634 4.724120 10.718222 9.955041 3.246735 2.721082 11.900558 11.221463 5.032413 12.148439 1.102380 8.055117 7.945320 5.328948 5.749308 8.782720 9.704370 7.718399 7.466451 10.740242 9.365267 12.738967 11.589723 5.507473 4.748393 5.900372 13.143007 1.807522 1.788021 0.000000 1.680693 4.853618 5.591318 3.626691 5.796241 3.269189 4.670553 1.048618 4.279985 4.734295 4.942132 5.913219 2.349284 6.917798 2.534889 2.017362 7.186970 8.071982 3.945937 4.481841 8.472415 9.227763 3.832322 9.425517 6.128731 3.811671 5.203020 5.258276 4.563850 4.377062 5.734381 6.527811 6.634276 6.567617 8.225645 8.856463 10.120030 3.756445 4.897422 3.831424 10.430107 6.403976 6.713332 6.580799 0.000000 3.478588 5.721077 4.838609 5.128243 7.158156 2.595473 4.740469 1.015984 5.973490 5.956437 6.485470 7.222882 3.841871 8.166085 3.367950 2.093579 8.403790 9.223998 4.563768 4.019967 9.584730 10.303653 2.436923 10.485405 6.189195 5.603349 6.914464 6.410273 5.506186 5.800450 7.340627 7.956988 7.766373 7.828295 9.364154 9.928604 11.147160 2.265887 3.532597 2.280810 11.434748 6.752977 6.620882 6.501437 1.822509 0.000000 0.4302641 0.0973467 0.0932024 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= 278 278 278 278 278 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 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= 18528 NPrTT= 94983 LenC2= 15207 LenP2D= 46935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1157.81787721272 -1157.20580310973 0.612074102984 -1158.03326594466 -0.827462834931 -1158.35044901024 -0.317183065579 -1158.34721881234 0.003230197900 -1158.36209521713 -0.014876404789 -1158.37720654712 -0.015111329988 -1158.37743266725 -0.000226120130 -1158.37745205523 -0.000019387983 -1158.37745727230 -0.000005217063 -1158.37741909685 0.000038175448 -1158.37741826057 0.000000836279 -1158.37741974539 -0.000001484821 -1158.37741985000 -0.000000104610 -1158.37741992802 -0.000000078020 -1158.37741993140 -0.000000003382 -1158.37741993195 -0.000000000550 -1158.37741993196 -0.000000000010 -1158.37741993202 -0.000000000061 -1158.37741993 19 1.154122265366e+03 -7.086768324082e+03 2.581821039065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.40370687e-01 -4.09068505e-01 -2.30171966e+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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001933429 -0.051692601 0.032191365 -0.010836677 0.022693794 0.051368533 0.027718657 0.017332073 -0.018467346 0.006728365 -0.010843158 0.004122016 -0.001535847 0.000874757 -0.002577605 -0.000910885 -0.010011797 -0.012730748 0.005599949 0.004595470 -0.001722022 0.007663009 0.005401364 -0.011760076 -0.003031481 0.000752581 0.005886785 0.008002837 -0.000928601 -0.006584155 0.004657018 0.004265224 -0.003464078 0.000344362 -0.007085645 0.008601246 -0.007714167 0.038219657 -0.018273198 -0.002171964 0.001889426 -0.000576720 0.006788347 0.039319614 0.016592950 0.005814986 0.000191674 -0.008615010 0.003465549 -0.012844160 -0.000392855 0.007388030 0.010042920 0.003156507 -0.023265566 -0.051342453 -0.042791943 -0.021699271 -0.009698272 0.022364762 -0.000987734 -0.004112092 -0.000428429 0.000755700 0.004046440 0.000181937 -0.000706606 -0.002371633 -0.001561407 -0.017661707 0.004593857 -0.004615529 0.012936278 0.009270538 -0.005550760 0.004729241 -0.003928224 0.000442051 -0.006503748 -0.000371903 0.008004778 0.003609657 0.005055284 0.001887194 -0.002630080 0.004145695 -0.010637770 0.002569551 -0.010460856 -0.006107438 -0.006327666 -0.001397180 0.001428774 0.004203621 0.007969592 0.008096641 -0.003459924 0.002693578 -0.003640513 0.004321456 -0.004649359 -0.000390612 0.005076192 0.002186649 0.003224001 -0.003014906 -0.004896971 -0.003199855 -0.001718516 0.006031975 0.002045081 0.002655751 -0.007063460 -0.003037237 0.002208422 0.005144454 0.005330243 -0.004250099 -0.000175990 -0.007147474 -0.006295208 0.001515919 -0.001621771 -0.007058571 -0.006393012 0.001621862 0.001839082 0.006315603 -0.001732525 0.006277155 0.001523079 0.001273452 -0.000656043 -0.002130075 0.003833777 -0.000983122 -0.003673777 -0.004026878 0.051692601 0.012549743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.41743052877 -1158.41744206203 -0.000011533261 -1158.41744199825 0.000000063781 -1158.41744210139 -0.000000103140 -1158.41744211214 -0.000000010753 -1158.41744211595 -0.000000003802 -1158.41744211602 -0.000000000073 -1158.41744211608 -0.000000000058 -1158.41744212 8 1.152899552362e+03 -7.064104635833e+03 2.571429626495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -18.756050 -18.740637 -18.736449 -14.082210 -14.060323 -14.037775 -14.035246 -14.016842 -10.050040 -10.028980 -10.015663 -10.009142 -9.957004 -9.941964 -9.940772 -9.937341 -9.937060 -9.933979 -9.926913 -9.925678 -9.896037 -9.895703 -9.892336 -9.890817 -9.886068 -0.995647 -0.954948 -0.947954 -0.925974 -0.880253 -0.868110 -0.849425 -0.840855 -0.757559 -0.740264 -0.712802 -0.692235 -0.677209 -0.664506 -0.659283 -0.638245 -0.616263 -0.604409 -0.591094 -0.570800 -0.547791 -0.532994 -0.530133 -0.504506 -0.488196 -0.481617 -0.476993 -0.463059 -0.459405 -0.457079 -0.444222 -0.428078 -0.419841 -0.418709 -0.415468 -0.398440 -0.394863 -0.392898 -0.387200 -0.380248 -0.373579 -0.370134 -0.368570 -0.364284 -0.361438 -0.355818 -0.351441 -0.348319 -0.342906 -0.337879 -0.335011 -0.325825 -0.316458 -0.312777 -0.305284 -0.287079 -0.253359 -0.246636 -0.244906 -0.235352 -0.222941 -0.214779 -0.213541 -0.204311 -0.202344 -0.159304 -0.066925 -0.052825 -0.027218 -0.017544 -0.010940 0.034014 0.056751 0.060997 0.069284 0.080149 0.088047 0.088923 0.093342 0.097246 0.102111 0.104826 0.112343 0.116462 0.124220 0.125103 0.131132 0.136040 0.142669 0.144645 0.146816 0.148310 0.150106 0.151804 0.157000 0.165651 0.168694 0.175893 0.180672 0.183440 0.186788 0.189416 0.200917 0.202047 0.212381 0.213624 0.222008 0.226276 0.228405 0.233047 0.238529 0.242651 0.246560 0.249896 0.259178 0.262942 0.272683 0.277766 0.281306 0.282662 0.288696 0.292808 0.297048 0.302244 0.308609 0.318030 0.324801 0.331484 0.336130 0.342651 0.344473 0.347123 0.352121 0.357099 0.361123 0.369163 0.378123 0.379158 0.382627 0.387316 0.398488 0.402857 0.404363 0.407530 0.412495 0.415696 0.420587 0.428153 0.436070 0.442070 0.448322 0.449700 0.454418 0.462041 0.470514 0.476623 0.483914 0.496125 0.500186 0.506259 0.512844 0.515796 0.529264 0.534256 0.551362 0.561480 0.579791 0.585114 0.595400 0.612807 0.626914 0.635174 0.643290 0.648274 0.662059 0.672675 0.681792 0.695717 0.708162 0.716964 0.736463 0.751651 0.764507 0.780261 0.793390 0.798681 0.816544 0.837469 0.846039 0.861985 0.870136 0.875318 0.887286 0.892068 0.907550 0.922609 0.927215 0.932075 0.942102 0.953644 0.970448 0.976603 0.980966 0.997084 1.001674 1.011291 1.020749 1.037981 1.052271 1.066253 1.069193 1.078398 1.082080 1.087896 1.102307 1.106263 1.111093 1.117245 1.137524 1.140178 1.154760 1.163676 1.173517 1.187957 1.198817 1.212912 1.243053 1.277706 1.290029 1.310609 1.334828 1.346289 1.379653 1.400422 1.434238 1.472874 1.502659 1.539465 1.633991 1.670985 1.703632 1.739876 22.295191 22.314417 22.395855 22.503401 22.529178 22.552563 22.565384 22.567296 22.571634 22.573781 22.581334 22.626253 22.645451 22.649666 22.695300 22.714763 22.785526 31.447335 31.482867 31.508139 31.523616 31.567817 41.539765 41.565112 41.578946 29.117458 29.117102 29.117869 22.044992 22.044838 22.046071 22.044732 22.046861 15.958470 15.956798 15.956545 15.957730 15.956808 15.957660 15.957461 15.958199 15.956700 15.957352 15.952686 15.957107 15.956077 15.955940 15.955101 15.954975 15.956202 2.205723 2.417260 2.376542 2.134409 1.845473 2.256078 1.995854 2.148576 1.532577 1.644507 1.476541 1.622798 1.700073 1.587685 1.674394 1.754431 1.603790 1.632438 1.784663 1.620882 1.498044 1.469717 1.490829 1.432646 1.278512 1.645604 1.556705 1.196947 1.174119 1.164967 1.436365 1.580538 1.356556 1.164916 1.674357 1.619108 1.352104 1.243121 1.465686 1.315163 1.482940 1.300852 1.842179 1.503122 1.511420 1.446213 1.537328 1.396040 1.645249 1.510743 1.442286 1.467719 1.577682 1.105464 1.419793 1.408474 1.914696 2.320206 1.313175 2.037655 2.300811 1.166092 2.411085 1.979226 1.902301 1.534593 2.028192 2.190791 1.350729 2.215515 1.544923 1.502976 1.860444 1.749571 1.691213 1.451286 1.374058 1.407279 1.527291 1.397847 1.720076 1.271637 1.649251 1.338829 1.432857 1.858540 1.456974 1.356147 1.508516 1.430598 1.668595 1.197588 1.265191 1.330090 1.852393 1.349548 1.521381 1.137657 1.511378 1.709005 1.575946 1.473121 1.599237 1.548797 1.357534 1.491877 1.271109 1.695182 1.473478 1.385307 1.644611 1.771849 1.500195 1.487062 1.585849 1.680578 1.892764 1.400167 1.567633 1.887312 1.956390 1.815196 1.563346 1.649856 1.371413 2.183779 1.877505 1.654182 1.828164 1.760318 1.445699 2.249432 1.746853 1.651337 1.736952 2.106743 1.706901 1.646466 2.255230 1.887612 2.031156 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13245 0.85931 0.95565 0.89683 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0.25384 0.50380 0.20726 0.51309 0.26377 0.51353 0.25335 0.51214 0.26175 0.51392 0.26442 0.51473 0.25284 0.51954 0.24000 0.51850 0.26723 0.51703 0.26556 0.51696 0.26569 0.50901 0.25012 0.49925 0.20113 0.50963 0.25050 0.51622 0.25913 0.50294 0.22392 0.50894 0.24432 0.50894 0.24319 0.44651 0.14948 0.49269 0.17193 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 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.393244 -0.293378 -0.270931 -0.124324 -0.175286 -0.213138 -0.214703 -0.667168 -0.460675 -0.346660 -0.374466 -0.444414 0.249429 0.450577 -0.075038 0.328720 -0.361121 -0.379792 0.188102 0.232380 -0.232899 -0.229590 -0.662890 -0.271720 -0.603709 0.286840 0.232007 0.288942 0.223136 0.233125 0.226116 0.221661 0.232438 0.240461 0.214274 0.217416 0.217356 0.240870 0.299622 0.239873 0.224649 0.273149 0.246731 0.247878 0.404009 0.335385 0.00000 4.02816155e-01 -6.60509642e-01 -9.82806222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0239 -1.6788 -2.4980 3.1792 -155.4644 -142.1598 -142.8587 -10.1930 -11.2925 13.3382 -8.6368 4.6678 3.9689 -10.1930 -11.2925 13.3382 39.4933 14.4119 22.2654 -9.9979 -73.9754 -14.8997 31.1739 -39.4998 11.7200 45.2400 -12897.4599 -1869.0614 -1415.4272 -324.8903 673.0071 58.0061 -5.1777 162.1236 -40.3026 -2251.7497 -2254.0048 -530.5403 252.4682 91.7866 -53.7984 0 -1158.4174421 9.539E-9 7.661E-6 -6.4212147,3.4703998,2.9508149,-7.5782185,-8.3957243,9.9166009 C01 [X(C17H21N5O3)] 0.4028162 -0.6605096 -0.9828062 @ -0.000004654 -0.000031531 0.000001586 -0.000001207 -0.000001267 -0.000006299 -0.000001158 -0.000003812 0.000003544 0.000013574 -0.000025447 -0.000007476 -0.000011819 0.000002405 -0.000000746 -0.000004036 0.000012806 0.000003408 -0.000017852 -0.000007736 0.000009565 0.000013686 0.000000857 -0.000007096 0.000006274 0.000001043 -0.000007171 -0.000011509 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-0.000004568 -0.000000510 -0.000001249 -0.000004625 0.000003891 0.000000372 0.000004115 0.000004103 0.000000359 0.000006463 0.000000883 -0.000000732 0.000005186 -0.000000357 -0.000001473 -0.000004929 -0.000003351 0.000001073 0.000001800 -0.000002970 0.000003978 0.000003602 -0.000000929 0.000002041 -0.000001290 -0.000008344 0.000000364 0.000013499 0.000003505 0.000004470 0.000002528 322.21359999999976 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100271 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H21N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.21359999999976 0 1 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14212.inp" -scrdir="/scratch/" chk=000100271-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 000100271 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000042 0.075242 0.025560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.549335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.3579534784 292 684 292 91 91 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 0 322.21359999999976 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199319 0.000000 6.366991 4.671880 0.000000 2.312743 3.061594 6.483895 0.000000 4.631902 5.321388 8.538190 2.855512 0.000000 4.247666 4.114601 2.347121 4.891944 7.105544 0.000000 4.847450 2.336328 2.336167 4.481745 6.693574 2.386495 0.000000 2.565231 4.822167 4.710892 4.136739 6.302609 2.364318 4.139368 0.000000 2.719083 4.373634 7.924732 1.479469 2.480008 6.196532 5.941973 5.027304 0.000000 3.688712 2.835716 6.356369 1.485308 2.513061 5.196469 4.309564 5.007826 2.500151 0.000000 3.653717 5.440901 8.617623 2.474762 1.480083 6.876996 6.794072 5.637635 1.539037 2.946396 0.000000 4.723446 4.217965 7.804813 2.502615 1.470902 6.669399 5.799112 6.298655 2.676959 1.546477 2.509090 0.000000 1.303991 3.029280 5.640848 1.382135 4.043228 3.786939 3.861895 2.831674 2.457363 2.545623 3.448590 3.804201 0.000000 5.877176 6.592255 9.555163 4.238447 1.405316 8.187190 7.840589 7.388239 3.791873 3.760043 2.496776 2.526326 5.358686 0.000000 2.420962 2.430128 4.155965 2.501095 5.025695 2.453078 2.458720 2.432765 3.845207 3.027350 4.728364 4.526359 1.489606 6.275423 0.000000 2.856218 3.669792 3.623944 3.714903 6.042662 1.396281 2.783493 1.361756 4.914738 4.299053 5.639470 5.739215 2.494368 7.189234 1.427774 0.000000 6.254626 7.700909 10.384415 5.056936 2.459140 8.821755 8.808422 7.723261 4.394297 4.884706 2.876956 3.828666 6.004362 1.432068 7.026402 7.763183 0.000000 7.060938 7.065584 10.024383 5.186714 2.485403 8.937631 8.322969 8.442734 4.927214 4.351299 3.818245 2.970888 6.370873 1.431129 7.106053 8.078733 2.447375 0.000000 3.694310 1.272210 3.681609 3.101526 5.501892 2.850920 1.449642 3.727671 4.539252 3.097594 5.498539 4.628494 2.589640 6.746938 1.452765 2.477926 7.716471 7.340128 0.000000 5.131889 3.637884 1.264194 5.251033 7.421333 1.427635 1.392086 3.693231 6.680131 5.233886 7.420613 6.722951 4.380100 8.503881 2.893496 2.476639 9.324295 9.063976 2.524523 0.000000 7.625890 8.974654 11.495898 6.435731 3.750690 10.012449 10.013375 8.964457 5.795189 6.144043 4.281908 4.997357 7.376050 2.472068 8.334682 9.018893 1.409199 2.817204 8.990318 10.493774 0.000000 8.294163 8.438944 11.171313 6.536673 3.767183 10.111264 9.590221 9.584480 6.206122 5.731199 4.958584 4.379530 7.673927 2.470416 8.399647 9.287603 2.814970 1.409522 8.670249 10.262284 2.428751 0.000000 5.183542 5.586904 2.758856 6.165184 8.247322 1.476935 3.724722 2.791439 7.372812 6.539485 7.943738 7.958488 4.985678 9.243007 3.809852 2.497166 9.730741 10.034750 4.326625 2.473164 10.858717 11.126934 0.000000 8.561778 9.320829 11.874772 7.091440 4.281506 10.620618 10.384297 9.837663 6.592570 6.520398 5.167356 5.240972 8.132512 2.876459 8.966121 9.729592 2.458683 2.460392 9.434093 10.939311 1.413715 1.414127 11.524153 0.000000 6.170182 2.763316 2.748868 5.486040 7.505049 3.731151 1.480941 5.615815 6.927033 5.043339 7.794613 6.405267 5.102087 8.602973 3.818566 4.263047 9.705642 8.882060 2.518818 2.438870 10.860457 10.134849 4.906890 11.072866 0.000000 2.199140 4.855604 8.127181 2.098024 3.426283 6.207133 6.259190 4.706386 1.100013 3.420508 2.173995 3.767763 2.486757 4.641417 3.972550 4.844234 4.994813 5.880298 4.875594 6.865571 6.385097 7.094300 7.270237 7.331341 7.359462 0.000000 3.573000 4.469950 8.494708 2.118254 2.806291 6.933906 6.359990 5.939215 1.106076 2.801601 2.191177 2.709609 3.220252 4.059141 4.499782 5.704606 4.802238 5.015458 4.922562 7.262020 6.145626 6.313311 8.193169 6.816280 7.170261 1.795150 0.000000 4.230933 2.083114 6.116464 2.134169 3.440727 5.275494 3.910691 5.449027 3.202045 1.104182 3.907942 2.177961 3.001030 4.640192 3.168161 4.539644 5.860917 5.025923 2.739991 5.049249 7.081972 6.412617 6.706884 7.338181 4.382978 4.068227 3.214370 0.000000 3.886859 3.066494 5.715324 2.114737 2.896397 4.620428 3.917585 4.644446 3.264634 1.107126 3.430518 2.185658 2.727354 3.933821 2.826839 3.878866 4.978710 4.460754 2.960185 4.661266 6.155970 5.746211 5.888021 6.501052 4.727321 4.071592 3.785895 1.786383 0.000000 3.373454 5.765516 8.365525 2.781766 2.141949 6.482915 6.767748 5.051932 2.169212 3.384996 1.109863 3.241560 3.370918 2.896647 4.586094 5.244970 2.918413 4.283978 5.574211 7.192804 4.274769 5.293762 7.397334 5.312248 7.903782 2.439757 3.092776 4.439044 3.561081 0.000000 4.385183 6.375165 9.698367 3.427203 2.137018 7.909512 7.845454 6.520676 2.171174 3.939696 1.111014 3.265843 4.376480 2.723253 5.737663 6.631019 2.764939 4.035661 6.512651 8.488676 4.064711 5.010567 8.945774 5.044985 8.827510 2.542237 2.481618 4.816805 4.507587 1.789831 0.000000 5.163125 4.393286 8.441778 2.927111 2.145117 7.366410 6.293020 6.989411 2.829363 2.190485 2.939976 1.112344 4.293993 3.091985 5.093334 6.409178 4.373866 3.393710 5.054252 7.347234 5.499176 4.763518 8.717134 5.681417 6.770065 3.904522 2.407133 2.409918 3.084840 3.890436 3.429198 0.000000 5.608027 4.576602 7.856586 3.404972 2.112082 6.978545 5.964816 6.887897 3.759151 2.135138 3.426836 1.102081 4.593673 2.649344 5.061483 6.218338 4.051736 2.575292 4.984793 6.884552 5.007850 3.918942 8.248869 4.976181 6.409188 4.838715 3.796891 2.547531 2.370540 4.024995 4.154031 1.775755 0.000000 5.667669 7.704657 10.289035 4.842662 2.702726 8.537742 8.754968 7.185247 4.045895 4.990660 2.523743 4.171367 5.632964 2.196784 6.761262 7.396588 1.093720 3.448398 7.623012 9.187649 2.160319 3.908344 9.374926 3.437405 9.777609 4.428450 4.594068 6.026778 5.107433 2.306534 2.297156 4.721907 4.616018 0.000000 7.180003 6.547763 9.667087 5.097788 2.754899 8.784847 7.892121 8.538122 5.029054 4.034572 4.203779 2.654953 6.331745 2.201641 6.935366 8.008113 3.451802 1.094175 6.953991 8.744791 3.910438 2.156441 9.967426 3.436025 8.291604 6.071935 4.980592 4.499642 4.197492 4.797321 4.546313 2.944817 1.981426 4.374933 0.000000 8.091571 9.828219 12.189859 7.156378 4.621324 10.595919 10.791375 9.379564 6.430495 7.018199 4.896570 5.955959 7.993723 3.456415 8.998004 9.575671 2.163965 3.913713 9.769201 11.185435 1.096582 3.427678 11.344336 2.179102 11.716872 6.877186 6.842850 8.001293 7.006712 4.734737 4.560059 6.460520 6.041663 2.466327 5.006964 0.000000 9.194083 8.942173 11.644662 7.319550 4.645573 10.768378 10.085944 10.422893 7.082382 6.365428 5.928854 5.012192 8.482731 3.454486 9.109304 10.029354 3.911420 2.163451 9.241375 10.800737 3.427426 1.096567 11.806599 2.179253 10.495413 8.023498 7.108372 6.920783 6.358425 6.313939 6.009457 5.312429 4.375002 5.004871 2.458767 4.342019 0.000000 5.210306 6.033631 3.494296 6.532492 8.788149 2.138652 4.337525 2.796486 7.640126 7.109190 8.318161 8.548216 5.240439 9.844885 4.196401 2.838488 10.273589 10.732058 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7.593328 6.232329 6.311626 9.204711 3.971168 10.017094 10.740824 3.451883 3.452857 10.482838 11.917466 2.187163 2.186899 12.456916 1.094710 12.059698 8.387988 7.888219 8.395807 7.536589 6.333856 6.055528 6.728265 5.988032 4.339179 4.335525 2.522204 2.521313 13.152914 13.101171 11.929808 0.000000 6.151346 2.210843 3.821970 5.159397 7.101758 4.471580 2.087156 6.054451 6.528505 4.615193 7.453791 5.878999 5.007541 8.220458 3.948722 4.716074 9.407569 8.436181 2.505422 3.336457 10.571706 9.722540 5.773521 10.732246 1.099064 7.042844 6.615402 3.778266 4.502759 7.714222 8.435147 6.093806 5.890237 9.534151 7.767445 11.476086 10.048423 6.346840 5.740872 6.465059 11.731675 0.000000 6.842602 3.540900 2.722338 6.033203 7.742710 4.091595 2.127691 6.120132 7.491741 5.391732 8.187406 6.651098 5.731285 8.714014 4.434452 4.774818 9.825399 8.867271 3.244886 2.735682 10.889163 10.037407 5.126323 11.002457 1.102408 8.006500 7.778927 4.797806 4.903316 8.253632 9.250388 7.108024 6.481672 9.978892 8.254507 11.759271 10.321672 5.897330 4.826699 5.729602 11.939686 1.812678 0.000000 6.736500 3.503824 2.728831 6.306323 8.496884 4.034411 2.128917 6.019575 7.722157 6.012304 8.689798 7.408023 5.786484 9.637081 4.464635 4.724120 10.718223 9.955042 3.246736 2.721082 11.900559 11.221464 5.032413 12.148439 1.102380 8.055118 7.945320 5.328949 5.749308 8.782720 9.704370 7.718399 7.466451 10.740243 9.365267 12.738968 11.589723 5.507473 4.748394 5.900373 13.143008 1.807522 1.788021 0.000000 1.680693 4.853619 5.591318 3.626692 5.796241 3.269189 4.670554 1.048618 4.279985 4.734295 4.942131 5.913219 2.349285 6.917798 2.534889 2.017363 7.186971 8.071983 3.945937 4.481842 8.472415 9.227763 3.832323 9.425517 6.128732 3.811672 5.203020 5.258276 4.563851 4.377062 5.734382 6.527811 6.634277 6.567617 8.225645 8.856463 10.120030 3.756445 4.897422 3.831424 10.430107 6.403976 6.713332 6.580800 0.000000 3.478588 5.721077 4.838610 5.128243 7.158156 2.595473 4.740470 1.015984 5.973490 5.956436 6.485469 7.222882 3.841871 8.166084 3.367951 2.093579 8.403790 9.223998 4.563768 4.019967 9.584730 10.303653 2.436924 10.485404 6.189196 5.603349 6.914463 6.410272 5.506186 5.800449 7.340628 7.956988 7.766373 7.828295 9.364154 9.928604 11.147159 2.265888 3.532597 2.280811 11.434748 6.752977 6.620883 6.501438 1.822509 0.000000 C17H21N5O3 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 0 322.21359999999976 AuxInfo=1/0/N:23,25,24,21,22,17,18,11,12,9,10,14,15,16,19,13,20,8,6,7,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:46O1O1O1NNNNNCCCCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s1s4;s5;s13;s6s8s15;s14;s14;s2s7s15;s3s6s7;s17;s18;s6;s21s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s23;s23;s24;s25;s25;s25;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302640 0.0973467 0.0932024 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= 18528 NPrTT= 94983 LenC2= 15207 LenP2D= 46935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1157.88797799734 -1157.24612001241 0.641857984927 -1158.05789132964 -0.811771317228 -1158.38725549833 -0.329364168689 -1158.39727146987 -0.010015971546 -1158.41584988136 -0.018578411490 -1158.41716273048 -0.001312849115 -1158.41745615581 -0.000293425337 -1158.41751123090 -0.000055075084 -1158.41752467649 -0.000013445596 -1158.41744078195 0.000083894547 -1158.41743913056 0.000001651386 -1158.41744160714 -0.000002476575 -1158.41744157492 0.000000032218 -1158.41744164353 -0.000000068611 -1158.41744165039 -0.000000006866 -1158.41744165060 -0.000000000208 -1158.41744165070 -0.000000000100 -1158.41744165074 -0.000000000040 -1158.41744165 19 1.152899411396e+03 -7.064104523741e+03 2.571429717216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590434. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.97D+02 1.12D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.69D+02 2.01D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.35D-01 7.18D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.48D-04 1.35D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.12D-08 2.25D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 5.00D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.46D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.140 0.714 235.008 -2.097 -8.600 174.064 468.460 6.880 500.186 -18.303 -35.100 333.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5435.400S 2017-07-26T00:30:52.000+02:00 -18.75605 -18.74064 -18.73645 -14.08222 -14.06033 -14.03775 -14.03525 -14.01686 -10.05005 -10.02900 -10.01567 -10.00914 -9.95701 -9.94196 -9.94076 -9.93734 -9.93705 -9.93397 -9.92693 -9.92568 -9.89603 -9.89569 -9.89233 -9.89081 -9.88605 -0.99565 -0.95495 -0.94795 -0.92598 -0.88025 -0.86812 -0.84943 -0.84085 -0.75756 -0.74027 -0.71280 -0.69223 -0.67721 -0.66450 -0.65928 -0.63824 -0.61626 -0.60441 -0.59110 -0.57080 -0.54780 -0.53299 -0.53013 -0.50451 -0.48819 -0.48162 -0.47700 -0.46306 -0.45941 -0.45708 -0.44422 -0.42808 -0.41984 -0.41871 -0.41547 -0.39844 -0.39486 -0.39289 -0.38720 -0.38025 -0.37358 -0.37013 -0.36857 -0.36428 -0.36144 -0.35582 -0.35144 -0.34831 -0.34290 -0.33787 -0.33501 -0.32582 -0.31645 -0.31277 -0.30528 -0.28707 -0.25337 -0.24664 -0.24490 -0.23535 -0.22294 -0.21478 -0.21354 -0.20430 -0.20235 -0.15930 -0.06693 -0.05282 -0.02720 -0.01755 -0.01094 0.03399 0.05675 0.06099 0.06929 0.08015 0.08804 0.08892 0.09335 0.09725 0.10211 0.10483 0.11235 0.11645 0.12422 0.12511 0.13113 0.13605 0.14267 0.14465 0.14681 0.14831 0.15011 0.15182 0.15698 0.16566 0.16870 0.17595 0.18069 0.18343 0.18679 0.18941 0.20090 0.20205 0.21237 0.21362 0.22198 0.22626 0.22842 0.23307 0.23852 0.24264 0.24656 0.24990 0.25918 0.26293 0.27270 0.27780 0.28127 0.28267 0.28867 0.29282 0.29710 0.30222 0.30862 0.31804 0.32479 0.33149 0.33612 0.34264 0.34445 0.34712 0.35212 0.35708 0.36110 0.36914 0.37812 0.37915 0.38263 0.38733 0.39849 0.40287 0.40437 0.40753 0.41250 0.41570 0.42062 0.42819 0.43608 0.44208 0.44832 0.44972 0.45445 0.46202 0.47052 0.47660 0.48391 0.49608 0.50021 0.50626 0.51284 0.51578 0.52925 0.53426 0.55134 0.56149 0.57980 0.58508 0.59538 0.61279 0.62694 0.63517 0.64327 0.64824 0.66197 0.67270 0.68179 0.69572 0.70819 0.71698 0.73646 0.75164 0.76450 0.78026 0.79341 0.79863 0.81654 0.83748 0.84605 0.86198 0.87014 0.87530 0.88725 0.89210 0.90755 0.92259 0.92722 0.93208 0.94211 0.95364 0.97045 0.97661 0.98094 0.99708 1.00167 1.01132 1.02078 1.03798 1.05225 1.06630 1.06920 1.07838 1.08209 1.08793 1.10231 1.10625 1.11109 1.11724 1.13753 1.14010 1.15476 1.16371 1.17350 1.18794 1.19879 1.21284 1.24303 1.27773 1.29003 1.31063 1.33483 1.34630 1.37963 1.40041 1.43426 1.47286 1.50266 1.53947 1.63400 1.67099 1.70364 1.73985 22.29519 22.31442 22.39585 22.50340 22.52917 22.55256 22.56538 22.56730 22.57164 22.57377 22.58133 22.62626 22.64546 22.64967 22.69531 22.71475 22.78554 31.44732 31.48286 31.50814 31.52363 31.56780 41.53976 41.56511 41.57894 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 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.393273 -0.293412 -0.270906 -0.124306 -0.175164 -0.213152 -0.215135 -0.667084 -0.460629 -0.346596 -0.374674 -0.444467 0.249645 0.450638 -0.075473 0.328595 -0.361108 -0.379910 0.188454 0.232738 -0.232859 -0.229568 -0.662903 -0.271749 -0.603571 0.286856 0.231988 0.288925 0.223108 0.233176 0.226123 0.221676 0.232448 0.240450 0.214260 0.217410 0.217348 0.240864 0.299605 0.239893 0.224671 0.273118 0.246700 0.247854 0.404011 0.335384 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 O O O N N N N N C C C C C C C C C C C C C C C C C -0.393273 -0.293412 -0.270906 -0.124306 -0.175164 -0.213152 -0.215135 0.072310 0.058215 0.165437 0.084625 0.009657 0.249645 0.450638 -0.075473 0.328595 -0.120658 -0.165650 0.188454 0.232738 -0.015449 -0.012220 0.117460 -0.047077 0.164102 0.00000 -4.80585548e-01 -9.30772382e-01 6.83728701e-01 3.07139711e+02 7.14405010e-01 2.35008275e+02 -2.09710439e+00 -8.59984877e+00 1.74063897e+02 -10.1790 -4.6617 -0.0010 -0.0009 -0.0008 2.4362 11.8508 27.9845 43.4811 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 11.8230 27.6706 43.4687 49.9765 65.7645 90.4085 98.2802 103.0334 122.5174 142.0678 163.8159 171.8877 188.8938 211.8602 226.2885 227.7211 243.5097 282.0616 291.7993 307.7998 319.2291 342.6932 367.6550 392.1916 394.4575 411.1225 415.3442 428.0751 446.4427 456.0479 468.5465 502.1734 507.0567 508.9738 534.2490 610.2125 614.4809 629.2285 654.5606 659.9672 670.2230 689.4794 710.6158 716.0924 722.6671 751.9229 771.7260 786.7103 807.5833 856.3546 864.6738 899.0314 914.1215 925.0706 930.7034 953.3052 971.8653 975.1388 977.1842 991.0046 1022.9707 1031.6545 1044.3531 1061.2724 1069.1725 1090.3863 1092.9394 1125.3719 1130.8800 1148.5615 1166.9174 1171.7385 1199.7790 1203.4238 1209.2525 1213.3462 1224.6776 1237.8783 1244.2009 1254.8936 1264.3242 1285.4501 1331.6263 1337.9503 1343.4936 1348.2262 1356.5803 1363.2985 1375.2154 1383.7287 1390.2953 1415.9677 1425.5822 1428.8180 1449.1340 1462.9552 1475.0634 1479.0384 1481.6650 1485.0253 1487.4529 1493.4047 1500.9233 1502.6243 1514.5535 1552.8849 1576.1384 1595.4164 1608.7150 1621.8401 1637.7813 2926.5389 2938.3513 2979.1399 2983.0102 2987.0288 3011.7089 3012.1445 3048.3668 3068.7939 3069.8753 3076.2844 3102.3217 3109.0194 3120.7140 3124.5388 3127.1619 3142.7029 3151.6726 3158.6629 3169.5501 3639.3213 5.2666 4.7079 3.9226 5.5471 4.7374 2.4962 1.6052 2.6212 3.7898 4.2931 3.8510 3.7810 3.8227 3.3157 3.0607 1.2994 5.1992 3.0153 4.6350 4.2834 3.1815 4.9866 2.5875 4.7394 4.2474 3.1660 5.1162 3.6512 4.7557 3.4735 1.5077 3.3582 4.7088 3.3629 5.3620 3.5517 5.9632 5.3044 5.7559 5.6993 6.3057 1.8154 6.7795 3.5210 6.0154 1.8943 8.6833 4.7779 1.2985 1.5314 1.6076 2.7650 1.1864 3.5876 3.4315 1.3693 1.4166 5.0933 2.0624 2.3889 2.3344 2.1097 2.7718 2.1641 1.9310 1.7828 1.7983 1.2974 1.3053 1.8157 3.1007 1.0641 1.4214 1.9394 2.4274 1.5627 1.9395 3.1321 2.0507 2.3442 1.8147 1.6973 1.4095 1.9015 2.2358 1.5721 1.7849 1.5387 2.1036 2.3294 2.6346 1.3858 2.2118 1.4665 2.5877 1.1430 1.0707 1.0543 1.1267 1.2044 1.0945 1.1069 1.0446 2.0953 3.9910 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