Gaussian 09 GINC-KIMIK2035 CBGUSER 000241113 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.2270999999997 0 1 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,16,17,22,23,10,11,14,15,12,13,28,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:50OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2;s3s12;s4s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s6s10;s7s11;s1;s2;s3;s4;s5s8s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25137.inp" -scrdir="/scratch/" chk=000241113.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241113 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 25 14 26 15 27 28 8 22 9 23 28 49 28 50 16 18 22 17 19 23 14 16 15 17 20 21 29 30 20 31 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3751 1.4505 1.3751 1.4505 1.3749 1.4488 1.3749 1.4488 1.2002 1.3708 1.3059 1.3708 1.3059 1.44 1.0232 1.44 1.0232 1.4151 1.3956 1.4768 1.4151 1.3956 1.4768 1.4357 1.3859 1.4357 1.3859 1.3889 1.3889 1.092 1.092 1.4067 1.0878 1.4067 1.0878 1.086 1.086 1.1 1.1 1.0975 1.094 1.094 1.0975 1.094 1.094 1.0934 1.0934 1.0984 1.0984 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 13 14 15 8 9 6 6 28 7 7 28 16 16 18 17 17 19 1 1 14 2 2 15 3 3 12 4 4 13 10 10 12 11 11 13 10 10 20 11 11 21 14 14 18 15 15 19 6 6 10 7 7 11 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 5 5 8 1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 24 25 26 27 22 23 28 49 49 28 50 50 18 22 22 19 23 23 14 16 16 15 17 17 12 20 20 13 21 21 12 29 29 13 30 30 20 31 31 21 32 32 18 33 33 19 34 34 10 35 35 11 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 8 9 9 116.9113 116.9113 117.0931 117.0932 119.0208 119.0208 115.9303 121.8717 122.198 115.9303 121.8717 122.198 120.088 121.0999 118.8121 120.088 121.0999 118.8121 113.2856 126.6259 120.0885 113.2856 126.6258 120.0886 113.2181 126.9084 119.8735 113.2181 126.9084 119.8735 119.638 119.0389 121.3231 119.638 119.0389 121.3231 120.6576 120.7581 118.5844 120.6576 120.758 118.5844 119.6544 121.1472 119.1984 119.6544 121.1473 119.1984 118.9495 125.9392 115.1113 118.9495 125.9392 115.1112 101.436 110.4491 110.4486 111.1279 111.128 111.8047 101.436 110.4493 110.4483 111.1279 111.1281 111.8047 110.477 110.4779 101.3961 112.0969 110.9552 110.9552 101.3961 110.4779 110.477 110.9552 110.9552 112.0969 125.0751 125.0751 109.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 22 22 8 8 23 23 9 9 6 6 49 49 7 7 50 50 18 18 22 22 16 16 22 22 16 16 18 18 19 19 23 23 17 17 23 23 17 17 19 19 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 3 3 12 12 4 4 13 13 10 10 31 31 11 11 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 8 8 22 22 9 9 23 23 28 28 28 28 28 28 28 28 16 16 16 16 18 18 18 18 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 14 16 37 38 39 15 17 40 41 42 12 20 43 44 45 13 21 46 47 48 28 49 10 35 28 50 11 36 5 9 5 9 5 8 5 8 12 29 12 29 20 31 20 31 6 35 6 35 13 30 13 30 21 32 21 32 7 36 7 36 3 20 3 20 10 29 10 29 4 21 4 21 11 30 11 30 18 33 18 33 19 34 19 34 14 33 14 33 15 34 15 34 -179.9965 0.004 179.9966 62.0977 -62.1046 -179.9872 0.0142 179.9905 62.0915 -62.1107 -179.9905 0.0107 -62.3161 62.3009 179.9926 -179.9936 0.0075 179.9939 62.3022 -62.3148 179.9712 0.0226 179.9782 -0.0001 179.975 0.0367 -179.9941 -0.0161 -0.0296 179.9792 179.9187 -0.0725 -0.0011 179.9901 179.9369 -0.0719 -0.0004 179.9996 179.9986 -0.0015 0.0003 -179.9996 -179.9986 0.0014 0.0298 -179.9897 -179.9713 0.0092 0.0004 -179.9974 -179.9986 0.0037 -0.0011 179.9986 179.9978 -0.0024 -0.0688 179.9509 179.9323 -0.0481 0.0016 -179.9995 -179.9988 0.0 179.9997 -0.0003 0.0002 -179.9998 0.0012 -179.9998 179.9999 -0.0011 179.9992 -0.0031 0.0007 179.9984 179.9986 -0.0012 -0.0001 -179.9999 179.9992 0.0003 0.0004 -179.9985 -0.0001 179.9997 179.9999 -0.0003 0.0008 179.9997 -179.999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 14332 LenP2D= 43567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.16D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01023 0.01024 0.01047 0.01047 0.01073 0.01073 0.01163 0.01163 0.01168 0.01336 0.01336 0.01681 0.01681 0.01717 0.01717 0.01743 0.01744 0.01842 0.01842 0.01960 0.01960 0.01988 0.01988 0.02021 0.02022 0.02024 0.02024 0.02044 0.02044 0.02070 0.02070 0.02103 0.02103 0.02145 0.02145 0.02159 0.02159 0.02937 0.02937 0.09910 0.09920 0.09927 0.09934 0.10605 0.10605 0.10621 0.10621 0.14300 0.15602 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16042 0.17079 0.20649 0.21734 0.22000 0.22000 0.22225 0.22373 0.23323 0.23484 0.23486 0.24588 0.24599 0.24722 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.27445 0.32897 0.33569 0.33685 0.33822 0.33858 0.33874 0.33956 0.33956 0.34355 0.34355 0.34355 0.34379 0.34428 0.34428 0.34428 0.34471 0.34577 0.34828 0.34942 0.35064 0.35158 0.35275 0.35440 0.36582 0.37963 0.38178 0.38297 0.38407 0.38772 0.39588 0.40637 0.41038 0.41269 0.43238 0.43558 0.43834 0.44180 0.45357 0.46112 0.46325 0.46474 0.47556 0.47995 0.49639 0.49954 0.50017 0.50051 0.50827 0.56762 0.65588 0.68617 0.91889 RFO step: Lambda=-8.69496669D-07. 1 2 3 0.00173632 0.00000127 0.00000000 0.00000030 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.63882 2.77330 2.63882 2.77330 2.63774 2.76876 2.63774 2.76876 2.35725 2.60683 2.49169 2.60683 2.49169 2.68120 1.95121 2.68120 1.95121 2.69576 2.67339 2.76646 2.69576 2.67339 2.76646 2.71976 2.65221 2.71976 2.65221 2.66820 2.66820 2.06609 2.06609 2.66988 2.07219 2.66988 2.07219 2.06683 2.06683 2.09877 2.09877 2.07780 2.09177 2.09177 2.07780 2.09177 2.09177 2.09307 2.09308 2.07777 2.07777 2.09307 2.09308 2.03934 2.03934 2.04688 2.04688 2.05408 2.05408 2.08261 2.10055 2.10003 2.08261 2.10055 2.10003 2.08039 2.10912 2.09367 2.08039 2.10913 2.09367 2.01581 2.17803 2.08935 2.01581 2.17803 2.08934 2.01902 2.18089 2.08328 2.01901 2.18089 2.08328 2.10779 2.05186 2.12353 2.10779 2.05186 2.12354 2.10263 2.09424 2.08632 2.10263 2.09424 2.08632 2.10294 2.09702 2.08322 2.10294 2.09702 2.08322 2.11204 2.13640 2.03475 2.11204 2.13640 2.03475 1.83097 1.94187 1.94178 1.91939 1.91942 1.90928 1.83097 1.94180 1.94186 1.91942 1.91939 1.90928 1.94287 1.94283 1.83054 1.91334 1.91637 1.91638 1.83054 1.94287 1.94284 1.91637 1.91638 1.91334 2.18169 2.18169 1.91980 3.14103 -0.00040 -3.14096 1.06750 -1.06624 -3.14116 0.00032 3.14108 1.06636 -1.06739 -3.14127 0.00024 -1.07022 1.07020 3.14158 3.14140 -0.00013 3.14155 1.07017 -1.07025 3.14107 -0.00024 3.14121 -0.00012 3.14136 0.00020 -3.14141 0.00000 -0.00127 3.14087 3.14004 -0.00101 -0.00063 3.14042 3.14053 -0.00161 0.00001 3.14156 -3.14142 0.00013 0.00003 -3.14150 3.14146 -0.00007 -0.00036 3.14098 3.14141 -0.00044 0.00000 -3.14156 3.14146 -0.00009 -0.00001 3.14152 -3.14148 0.00005 0.00025 -3.14117 -3.14146 0.00030 0.00010 -3.14141 3.14154 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-0.00025 -0.00033 -0.00025 -0.00033 0.00007 0.00031 0.00006 0.00031 0.00006 0.00010 -0.00011 0.00010 -0.00011 0.00000 -0.00006 0.00015 0.00000 -0.00006 0.00015 0.00009 0.00002 0.00009 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00009 0.00000 0.00009 0.00000 -0.00008 -0.00008 -0.00014 -0.00014 0.00004 -0.00009 -0.00009 0.00004 -0.00009 -0.00009 -0.00010 -0.00010 0.00003 0.00003 -0.00010 -0.00010 0.00033 0.00033 0.00040 0.00040 -0.00009 -0.00009 -0.00009 -0.00017 0.00027 -0.00009 -0.00017 0.00027 0.00005 0.00042 -0.00046 0.00005 0.00042 -0.00047 -0.00021 0.00011 0.00010 -0.00021 0.00011 0.00010 -0.00011 0.00010 0.00000 -0.00011 0.00010 0.00000 -0.00012 0.00027 -0.00015 -0.00012 0.00027 -0.00015 0.00010 -0.00033 0.00023 0.00010 -0.00033 0.00023 -0.00013 -0.00007 0.00020 -0.00013 -0.00007 0.00020 -0.00020 0.00033 -0.00014 -0.00020 0.00033 -0.00014 -0.00003 0.00010 0.00009 -0.00019 -0.00018 0.00018 -0.00003 0.00010 0.00010 -0.00018 -0.00018 0.00018 0.00012 0.00012 0.00001 0.00014 -0.00020 -0.00020 0.00001 0.00012 0.00012 -0.00020 -0.00020 0.00014 -0.00001 -0.00001 0.00002 -0.00017 -0.00017 0.00019 0.00038 0.00001 0.00007 0.00007 -0.00009 0.00009 -0.00027 0.00001 0.00001 -0.00017 0.00018 0.00001 -0.00002 -0.00003 0.00002 0.00019 -0.00016 0.00001 -0.00015 0.00022 -0.00005 -0.00012 0.00010 -0.00018 0.00001 0.00063 -0.00116 0.00080 -0.00100 -0.00088 0.00092 -0.00110 0.00070 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00015 0.00011 -0.00015 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00010 0.00008 -0.00010 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00015 -0.00010 -0.00015 -0.00018 -0.00019 -0.00018 -0.00019 -0.00011 0.00035 0.00005 0.00035 0.00005 0.00028 -0.00011 0.00028 -0.00011 0.00003 -0.00010 0.00021 0.00003 -0.00010 0.00021 0.00007 0.00010 0.00007 0.00010 0.00009 0.00009 -0.00007 -0.00007 0.00019 0.00005 0.00019 0.00005 -0.00006 -0.00006 -0.00010 -0.00010 0.00004 -0.00003 -0.00003 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00041 0.00041 0.00047 0.00047 0.00029 0.00029 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00013 0.00003 0.00032 -0.00035 0.00003 0.00032 -0.00035 -0.00031 0.00025 0.00006 -0.00031 0.00025 0.00006 -0.00024 0.00030 -0.00005 -0.00024 0.00030 -0.00005 -0.00004 0.00015 -0.00012 -0.00004 0.00015 -0.00012 0.00004 -0.00022 0.00018 0.00004 -0.00022 0.00018 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00012 0.00032 -0.00020 -0.00012 0.00032 -0.00020 0.00000 0.00007 0.00006 -0.00016 -0.00016 0.00018 0.00000 0.00006 0.00006 -0.00016 -0.00016 0.00018 0.00008 0.00008 0.00003 0.00015 -0.00018 -0.00018 0.00003 0.00008 0.00008 -0.00018 -0.00018 0.00015 -0.00005 -0.00005 0.00011 -0.00014 -0.00013 0.00016 0.00032 0.00000 0.00006 0.00006 -0.00007 0.00009 -0.00023 0.00001 0.00001 -0.00014 0.00017 0.00001 -0.00001 -0.00002 0.00001 0.00016 -0.00015 0.00001 -0.00015 0.00026 -0.00006 -0.00011 0.00012 -0.00021 0.00001 0.00070 -0.00120 0.00087 -0.00104 -0.00091 0.00100 -0.00113 0.00077 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00017 0.00013 -0.00017 0.00013 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00012 0.00009 -0.00011 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.63871 2.77315 2.63871 2.77315 2.63756 2.76857 2.63756 2.76857 2.35714 2.60718 2.49174 2.60718 2.49174 2.68148 1.95110 2.68148 1.95110 2.69579 2.67329 2.76668 2.69579 2.67329 2.76668 2.71983 2.65231 2.71983 2.65231 2.66829 2.66829 2.06602 2.06602 2.67008 2.07224 2.67008 2.07224 2.06677 2.06677 2.09867 2.09867 2.07784 2.09175 2.09174 2.07784 2.09174 2.09175 2.09304 2.09305 2.07781 2.07781 2.09304 2.09305 2.03974 2.03974 2.04735 2.04735 2.05438 2.05438 2.08258 2.10045 2.10016 2.08258 2.10045 2.10016 2.08042 2.10944 2.09332 2.08042 2.10944 2.09332 2.01550 2.17829 2.08940 2.01550 2.17829 2.08940 2.01877 2.18119 2.08323 2.01877 2.18119 2.08323 2.10775 2.05202 2.12342 2.10775 2.05201 2.12342 2.10267 2.09402 2.08650 2.10267 2.09402 2.08650 2.10291 2.09701 2.08327 2.10291 2.09701 2.08327 2.11192 2.13672 2.03455 2.11192 2.13672 2.03455 1.83097 1.94194 1.94184 1.91922 1.91926 1.90946 1.83097 1.94186 1.94192 1.91926 1.91923 1.90946 1.94295 1.94292 1.83057 1.91349 1.91618 1.91620 1.83057 1.94295 1.94292 1.91619 1.91620 1.91349 2.18164 2.18164 1.91991 3.14089 -0.00053 -3.14080 1.06782 -1.06624 -3.14111 0.00038 3.14101 1.06645 -1.06762 -3.14126 0.00026 -1.07036 1.07037 -3.14159 3.14139 -0.00015 3.14156 1.07033 -1.07040 3.14108 -0.00040 3.14147 -0.00017 3.14126 0.00033 3.14157 0.00001 -0.00056 3.13967 3.14091 -0.00204 -0.00154 3.14141 3.13939 -0.00084 0.00002 3.14156 -3.14140 0.00013 0.00002 -3.14150 3.14145 -0.00007 -0.00052 3.14111 3.14123 -0.00031 -0.00001 -3.14156 3.14146 -0.00009 0.00000 3.14152 -3.14148 0.00005 0.00034 -3.14129 -3.14137 0.00019 0.00013 -3.14140 3.14155 0.00003 3.14136 -0.00017 -0.00005 -3.14158 -0.00006 3.14148 -3.14155 -0.00001 -3.14146 0.00009 0.00002 3.14157 -3.14150 0.00002 0.00001 3.14153 3.14153 -0.00001 0.00000 -3.14155 -0.00003 -3.14156 3.14149 -0.00004 0.00001 3.14155 -3.14151 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000051 0.005891 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.280109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 25 14 26 15 27 28 8 22 9 23 28 49 28 50 16 18 22 17 19 23 14 16 15 17 20 21 29 30 20 31 21 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3964 1.4676 1.3964 1.4676 1.3958 1.4652 1.3958 1.4652 1.2474 1.3795 1.3185 1.3795 1.3185 1.4188 1.0325 1.4188 1.0325 1.4265 1.4147 1.4639 1.4265 1.4147 1.4639 1.4392 1.4035 1.4392 1.4035 1.412 1.412 1.0933 1.0933 1.4128 1.0966 1.4128 1.0966 1.0937 1.0937 1.1106 1.1106 1.0995 1.1069 1.1069 1.0995 1.1069 1.1069 1.1076 1.1076 1.0995 1.0995 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 13 14 15 8 9 6 6 28 7 7 28 16 16 18 17 17 19 1 1 14 2 2 15 3 3 12 4 4 13 10 10 12 11 11 13 10 10 20 11 11 21 14 14 18 15 15 19 6 6 10 7 7 11 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 5 5 8 1 2 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 24 25 26 27 22 23 28 49 49 28 50 50 18 22 22 19 23 23 14 16 16 15 17 17 12 20 20 13 21 21 12 29 29 13 30 30 20 31 31 21 32 32 18 33 33 19 34 34 10 35 35 11 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 8 9 9 116.8454 116.8454 117.2776 117.2777 117.6903 117.6903 119.3247 120.3525 120.3229 119.3247 120.3524 120.3229 119.1975 120.8439 119.9586 119.1975 120.844 119.9585 115.4972 124.7921 119.7107 115.4972 124.7922 119.7106 115.681 124.9559 119.3631 115.681 124.9559 119.3631 120.7674 117.563 121.6696 120.7674 117.5629 121.6697 120.4716 119.9912 119.5372 120.4716 119.9912 119.5372 120.4898 120.1506 119.3597 120.4898 120.1505 119.3596 121.0109 122.4067 116.5824 121.011 122.4067 116.5823 104.907 111.2611 111.2561 109.9728 109.9746 109.394 104.907 111.257 111.2601 109.9745 109.9729 109.394 111.3183 111.3162 104.8823 109.6263 109.7996 109.8006 104.8822 111.3181 111.3165 109.7998 109.8003 109.6263 125.0018 125.0018 109.9965 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 22 22 8 8 23 23 9 9 6 6 49 49 7 7 50 50 18 18 22 22 16 16 22 22 16 16 18 18 19 19 23 23 17 17 23 23 17 17 19 19 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 3 3 12 12 4 4 13 13 10 10 31 31 11 11 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 8 8 22 22 9 9 23 23 28 28 28 28 28 28 28 28 16 16 16 16 18 18 18 18 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 14 16 37 38 39 15 17 40 41 42 12 20 43 44 45 13 21 46 47 48 28 49 10 35 28 50 11 36 5 9 5 9 5 8 5 8 12 29 12 29 20 31 20 31 6 35 6 35 13 30 13 30 21 32 21 32 7 36 7 36 3 20 3 20 10 29 10 29 4 21 4 21 11 30 11 30 18 33 18 33 19 34 19 34 14 33 14 33 15 34 15 179.9676 -0.0228 -179.9637 61.1634 -61.0913 -179.9753 0.0184 179.9707 61.0979 -61.1568 -179.9813 0.014 -61.319 61.3179 -180.0005 179.989 -0.0073 179.9977 61.316 -61.3209 179.97 -0.0139 179.978 -0.0066 179.9869 0.0117 180.0103 -0.0002 -0.0726 179.9583 179.9113 -0.0578 -0.0363 179.9328 179.9389 -0.092 0.0005 179.998 -179.99 0.0076 0.0018 -179.9948 179.9923 -0.0043 -0.0204 179.9652 179.9893 -0.0252 -0.0003 -179.998 179.9927 -0.0051 -0.0007 179.9959 -179.9937 0.0029 0.0144 -179.9757 -179.9927 0.0172 0.0059 -179.9896 179.9968 0.0013 179.988 -0.0094 -0.002 -179.9995 -0.0029 179.9937 -179.9969 -0.0004 -179.9926 0.0051 0.0008 179.9985 -179.9941 0.0022 0.001 179.9972 179.9956 -0.0015 -0.0006 -179.9976 -0.0025 -179.9988 179.9941 -0.0022 0.0012 179.9982 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2270999999997 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6.144324 15.879214 4.730371 18.084008 2.356783 13.458681 6.851487 16.686748 15.306027 15.412357 6.503684 6.656517 6.406783 19.842646 19.924719 20.732851 1.805755 0.000000 16.869355 4.637089 18.715769 2.133862 10.078399 12.359952 7.570209 11.133176 8.821800 14.767364 5.186035 16.369448 4.109616 17.428022 2.768175 15.027928 5.128936 15.917629 4.214242 17.200954 2.867142 13.434911 6.560856 15.968911 6.080022 19.843059 1.107610 9.966174 14.219809 6.144166 15.879692 4.730461 18.084166 2.357083 13.459084 6.851337 16.684956 15.411027 15.304383 6.503096 6.405705 6.656776 19.924850 19.842077 20.732339 1.805763 1.810447 0.000000 7.275694 9.028943 8.228962 10.260694 3.272958 2.099663 3.844601 1.032537 2.465264 3.991829 6.058670 6.221240 8.123115 6.838050 8.884228 4.846255 6.720660 4.888043 7.035125 6.260410 8.393306 2.529113 4.618556 7.158591 8.656731 9.084095 11.187977 2.135059 4.616446 6.259496 4.744717 6.890501 7.032689 9.186343 2.319159 4.467655 8.231176 6.743581 6.742336 9.664808 8.152348 8.152356 9.026267 9.025791 10.093668 12.175062 11.146548 11.146841 0.000000 9.028934 7.275699 10.260693 8.228961 3.272958 3.844601 2.099663 2.465264 1.032537 6.058671 3.991827 8.123110 6.221241 8.884227 6.838049 6.720654 4.846257 7.035130 4.888038 8.393310 6.260405 4.618558 2.529112 8.656714 7.158601 11.187976 9.084095 2.135059 6.259488 4.616450 6.890511 4.744710 9.186350 7.032682 4.467659 2.319156 9.664789 8.153192 8.151476 8.231186 6.742510 6.743428 11.147188 11.146197 12.175061 10.093667 9.026155 9.025904 2.155974 0.000000 0.5676556 0.0360345 0.0339136 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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 14131 LenP2D= 42962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.49D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1330.07290057052 -1329.87899779660 0.193902773923 -1330.40351130257 -0.524513505968 -1330.48110637930 -0.077595076728 -1330.52149848603 -0.040392106732 -1330.53136938126 -0.009870895231 -1330.53238002069 -0.001010639425 -1330.53244579112 -0.000065770438 -1330.53245685760 -0.000011066472 -1330.53230732575 0.000149531851 -1330.53230585711 0.000001468635 -1330.53230778504 -0.000001927927 -1330.53231170295 -0.000003917911 -1330.53231178150 -0.000000078553 -1330.53231178410 -0.000000002602 -1330.53231178419 -0.000000000085 -1330.53231178423 -0.000000000045 -1330.53231178 17 1.325576390092e+03 -7.675929780903e+03 2.736487892086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79759004e-05 -2.37661901e+00 -1.69055467e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003895898 0.004003609 0.000030278 0.003896456 0.004003816 0.000028395 -0.002650777 0.004878961 0.000042331 0.002651755 0.004879506 0.000030139 0.000001936 0.065910482 0.000483839 0.003423557 0.000258797 0.000006733 -0.003424304 0.000259080 -0.000023293 0.013414337 0.014185486 0.000101800 -0.013412943 0.014186895 0.000106590 0.018074736 -0.009729068 -0.000097680 -0.018075186 -0.009726549 -0.000092001 -0.010518253 -0.006118017 -0.000048002 0.010517098 -0.006118561 -0.000026290 0.008610473 0.010854319 0.000086516 -0.008609614 0.010853342 0.000057899 0.008664499 0.005567863 0.000049375 -0.008663719 0.005567377 0.000032129 -0.007302800 -0.005266713 -0.000047493 0.007302819 -0.005267187 -0.000035580 -0.002994809 -0.009597818 -0.000075756 0.002993077 -0.009596972 -0.000052485 -0.018655363 0.009501796 0.000097915 0.018655706 0.009499679 0.000101422 -0.010803785 0.007354099 0.000057729 0.010803471 0.007352437 0.000051695 -0.002132522 0.014541098 0.000111621 0.002132828 0.014541241 0.000089164 -0.000002183 -0.081104263 -0.000609624 0.001888815 -0.001471486 -0.000013751 -0.001888989 -0.001471296 -0.000011421 0.001869752 -0.005830796 -0.000043821 -0.001870012 -0.005830719 -0.000034689 -0.005162324 -0.002378073 -0.000020852 0.005162952 -0.002379060 -0.000009966 0.004363955 -0.005902980 -0.000047940 -0.004364356 -0.005902222 -0.000041231 0.006720947 0.005053766 0.000040656 0.007144238 0.000653670 -0.004785562 0.007150775 0.000583235 0.004796531 -0.006720320 0.005055042 0.000024195 -0.007152453 0.000590898 0.004788174 -0.007142205 0.000646898 -0.004793631 -0.003768808 -0.006578135 -0.005470170 -0.003767123 -0.006661614 0.005368434 -0.007165525 -0.004361480 -0.000033323 0.007165341 -0.004361856 -0.000018150 0.003771160 -0.006589178 -0.005454961 0.003763959 -0.006651532 0.005384306 0.001315964 -0.005943698 -0.000042845 -0.001316337 -0.005944120 -0.000037350 0.081104263 0.010597010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.54801733724 -1330.54807000779 -0.000052670558 -1330.54806508544 0.000004922356 -1330.54803382530 0.000031260142 -1330.54803675689 -0.000002931593 -1330.54803608066 0.000000676233 -1330.54803746271 -0.000001382051 -1330.54803758139 -0.000000118684 -1330.54803758752 -0.000000006126 -1330.54803758778 -0.000000000264 -1330.54803758783 -0.000000000052 -1330.54803758786 -0.000000000030 -1330.54803759 12 1.324431998210e+03 -7.615535195844e+03 2.706792447962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794163 -18.794163 -18.786220 -18.786220 -18.732347 -14.065986 -14.065985 -14.040201 -14.040199 -10.031266 -9.966391 -9.966391 -9.962779 -9.962779 -9.951430 -9.951430 -9.940995 -9.940994 -9.940624 -9.940623 -9.915829 -9.915828 -9.908438 -9.908438 -9.907250 -9.907250 -9.898777 -9.898776 -0.980628 -0.976850 -0.976849 -0.958031 -0.958031 -0.934118 -0.915918 -0.806785 -0.783841 -0.773074 -0.749420 -0.701185 -0.693335 -0.680960 -0.677622 -0.648594 -0.642296 -0.633498 -0.631387 -0.598949 -0.572555 -0.562344 -0.547945 -0.546133 -0.542062 -0.527566 -0.506199 -0.490751 -0.480590 -0.480512 -0.472872 -0.454307 -0.449596 -0.428767 -0.425707 -0.415996 -0.415924 -0.411135 -0.405503 -0.402545 -0.402006 -0.401940 -0.400650 -0.400642 -0.380557 -0.380269 -0.365725 -0.365004 -0.364021 -0.355648 -0.347742 -0.347048 -0.346536 -0.341792 -0.321934 -0.321531 -0.319129 -0.287957 -0.284929 -0.284893 -0.277255 -0.275530 -0.275257 -0.270441 -0.270371 -0.237876 -0.233531 -0.228709 -0.228240 -0.211973 -0.201550 -0.197301 -0.176288 -0.169108 -0.079177 -0.064409 -0.026991 -0.026568 0.003562 0.013401 0.013810 0.023064 0.031354 0.032165 0.061964 0.064685 0.066650 0.073432 0.089718 0.089780 0.097352 0.100282 0.103745 0.104889 0.115885 0.115984 0.116646 0.121066 0.141153 0.142540 0.145109 0.146179 0.152452 0.160876 0.167975 0.167975 0.173509 0.175229 0.178932 0.178956 0.180927 0.184282 0.200051 0.205380 0.206581 0.210810 0.215671 0.217650 0.229874 0.229908 0.242876 0.242945 0.245864 0.246524 0.259518 0.259843 0.262406 0.266015 0.269829 0.271884 0.280967 0.285766 0.287345 0.292094 0.294882 0.296625 0.302497 0.305869 0.306444 0.310752 0.311533 0.318563 0.319883 0.326330 0.326469 0.349500 0.350334 0.351238 0.352699 0.360932 0.371273 0.376882 0.380152 0.384231 0.388169 0.390875 0.392318 0.399037 0.405166 0.408449 0.410256 0.413129 0.414276 0.425416 0.428498 0.430137 0.435008 0.441606 0.443123 0.443605 0.449108 0.457933 0.462816 0.506828 0.511998 0.512183 0.513787 0.515792 0.516883 0.529439 0.529923 0.537688 0.570357 0.576653 0.586860 0.589099 0.602116 0.608263 0.609606 0.623273 0.624851 0.630078 0.640042 0.655888 0.663016 0.681922 0.686744 0.687269 0.690810 0.732635 0.734845 0.738813 0.741347 0.743027 0.758566 0.775125 0.792989 0.800898 0.809150 0.833035 0.834177 0.841437 0.849682 0.853306 0.857346 0.861788 0.862046 0.868293 0.911530 0.919935 0.926911 0.941278 0.955946 0.968509 0.988029 1.005507 1.013791 1.024978 1.040586 1.043949 1.043963 1.045481 1.049773 1.056830 1.060658 1.060759 1.067920 1.072243 1.085364 1.091237 1.099611 1.101266 1.108449 1.112300 1.126740 1.152295 1.162845 1.166773 1.179597 1.197958 1.243796 1.248205 1.255710 1.307988 1.327684 1.375317 1.383372 1.389481 1.389571 1.477739 1.479641 1.522176 1.567182 1.662699 1.775563 1.775617 1.803547 1.804170 22.272018 22.274773 22.360540 22.511950 22.511963 22.523146 22.523224 22.537958 22.538070 22.572547 22.573661 22.631609 22.633719 22.675533 22.676972 22.725920 22.727870 22.790681 22.791109 31.418460 31.424891 31.522648 31.552968 41.543745 41.554009 41.554018 41.569165 41.569329 29.116251 29.116251 29.116348 29.116348 29.117462 22.045536 22.045668 22.046526 22.046924 15.959999 15.956073 15.956077 15.955434 15.955465 15.958186 15.958186 15.953607 15.953697 15.958177 15.958177 15.954360 15.954414 15.954558 15.954587 15.954649 15.954668 15.953081 15.953111 2.184230 2.489198 2.489184 2.599685 2.599709 2.057510 2.471281 1.928003 1.636071 1.645991 1.936865 1.713936 1.745254 1.684785 1.737102 1.650269 1.683721 1.622902 1.614557 1.822534 1.751309 1.650480 1.517224 1.514753 1.522756 1.760499 1.567470 1.380315 1.532302 1.480158 1.530724 1.761035 1.830860 1.468884 1.502094 1.172202 1.170362 1.345309 1.415666 1.419150 1.162452 1.164465 1.181362 1.180184 1.492003 1.478592 1.317802 1.394383 1.406172 2.335336 1.062471 1.577024 1.462792 1.165404 1.526583 1.533723 1.432813 1.409729 2.081900 2.080996 1.693400 1.717442 1.642386 2.282415 2.282900 1.839458 1.877680 1.760972 1.593165 2.429798 1.692507 1.696289 1.877598 1.853643 1.751236 1.825999 1.572221 1.581430 1.988673 1.755699 1.462841 2.137331 1.960895 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0.81396 0.77271 0.32828 0.78418 0.92766 0.82876 -0.05560 0.01452 0.20690 1.17442 0.81396 0.77271 0.32828 0.78417 0.92767 0.82875 -0.05559 0.01451 0.20691 1.17427 0.81400 0.74239 0.58303 0.92897 0.92230 0.79535 0.15093 0.12957 0.26667 1.17427 0.81400 0.74239 0.58303 0.92896 0.92231 0.79534 0.15092 0.12958 0.26667 1.17435 0.81404 0.74594 0.57577 0.91034 0.93087 0.77735 0.09479 0.15501 0.26142 1.17435 0.81404 0.74594 0.57577 0.91034 0.93088 0.77734 0.09480 0.15500 0.26142 1.17430 0.81413 0.74526 0.52251 0.93536 0.90120 0.80557 0.09808 0.04761 0.28991 1.17430 0.81413 0.74526 0.52251 0.93536 0.90121 0.80557 0.09807 0.04761 0.28992 1.17435 0.81408 0.76281 0.52044 0.89683 0.91150 0.79814 0.04273 0.23315 0.25035 1.17435 0.81408 0.76281 0.52044 0.89684 0.91150 0.79813 0.04273 0.23315 0.25035 1.17435 0.81430 0.74891 0.69057 0.81781 0.84839 0.96850 0.12275 0.16060 0.19143 1.17435 0.81430 0.74891 0.69057 0.81783 0.84836 0.96851 0.12277 0.16059 0.19143 1.17435 0.81431 0.74859 0.68803 0.78088 0.89024 0.96447 0.12113 0.17178 0.18441 1.17435 0.81431 0.74859 0.68803 0.78090 0.89022 0.96448 0.12114 0.17177 0.18441 1.17445 0.81454 0.79733 0.06834 0.84111 0.86485 0.79454 0.11219 0.03732 0.14801 0.50941 0.19068 0.50941 0.19068 0.51564 0.26403 0.51564 0.26403 0.51575 0.24276 0.51575 0.24276 0.51376 0.28360 0.51376 0.28360 0.51312 0.24384 0.51116 0.25999 0.51116 0.26002 0.51312 0.24384 0.51116 0.26000 0.51116 0.26000 0.51145 0.26780 0.51144 0.26780 0.51278 0.23843 0.51278 0.23843 0.51145 0.26780 0.51144 0.26780 0.49605 0.24920 0.49605 0.24920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243736 -0.243736 -0.230148 -0.230148 -0.214039 0.044585 0.044585 -0.422912 -0.422912 0.504384 0.504385 0.228302 0.228303 0.204220 0.204220 -0.507467 -0.507469 -0.439880 -0.439880 -0.333950 -0.333950 -0.404367 -0.404367 -0.537619 -0.537618 -0.538192 -0.538192 0.347318 0.299911 0.299911 0.220330 0.220330 0.241485 0.241485 0.202647 0.202647 0.243039 0.228848 0.228818 0.243039 0.228832 0.228834 0.220753 0.220760 0.248792 0.248792 0.220753 0.220761 0.254757 0.254757 0.00000 -7.79940136e-05 -2.74762051e+00 -1.55605970e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -6.9838 -0.0396 6.9839 -116.6284 -133.9582 -170.4226 -0.0011 0.0471 0.2425 23.7080 6.3782 -30.0862 -0.0011 0.0471 0.2425 -0.0428 22.8618 -0.1489 0.0161 -289.8037 -1.9262 -0.0104 16.1082 -0.1464 -0.2297 -26900.5888 -2074.0557 -199.3026 0.2000 3.4119 0.5193 -4.5635 -2.3078 -8.2453 -6101.8088 -6238.5308 -468.8061 0.8672 -0.7802 0.1826 0 -1330.5480376 3.131E-9 5.081E-5 17.626319,4.7420365,-22.3683556,-0.0008136,0.0349863,0.1803003 C01 [X(C19H22N4O5)] -0.000078 -2.7476205 -0.0155606 @ 0.000050683 -0.000034523 -0.000005656 -0.000050734 -0.000034550 -0.000002534 0.000041239 -0.000098715 -0.000001588 -0.000041275 -0.000098735 -0.000002065 -0.000000024 -0.000074801 0.000026530 -0.000162297 0.000053604 0.000005834 0.000162341 0.000053641 0.000003748 0.000146657 -0.000118001 0.000010081 -0.000146782 -0.000118000 0.000011205 -0.000068943 0.000043578 -0.000004403 0.000068892 0.000043606 -0.000003201 -0.000026592 0.000076275 0.000004215 0.000026581 0.000076368 0.000002367 -0.000127747 0.000092351 0.000002479 0.000127825 0.000092320 0.000002176 0.000064470 -0.000047065 -0.000002502 -0.000064435 -0.000047033 -0.000001756 0.000088428 -0.000007655 -0.000001873 -0.000088403 -0.000007665 -0.000001352 -0.000040843 -0.000038980 -0.000000481 0.000040855 -0.000039008 -0.000000417 -0.000010512 -0.000119458 0.000010048 0.000010492 -0.000119413 0.000006737 -0.000056670 -0.000049214 0.000003796 0.000056698 -0.000049234 0.000001965 0.000074304 0.000069260 0.000000916 -0.000074342 0.000069222 0.000001226 0.000000104 0.000137504 -0.000066898 -0.000035396 -0.000006909 0.000000066 0.000035389 -0.000006938 0.000000223 0.000036632 -0.000020154 -0.000000594 -0.000036633 -0.000020149 -0.000000561 0.000019094 0.000015097 0.000000455 -0.000019089 0.000015119 0.000000152 -0.000036418 0.000031271 -0.000003187 0.000036435 0.000031243 -0.000002064 0.000009708 0.000021560 0.000001066 -0.000009873 0.000021291 -0.000011421 -0.000009396 0.000018377 0.000011380 -0.000009708 0.000021557 0.000000823 0.000009508 0.000019096 0.000011618 0.000009767 0.000020537 -0.000011181 -0.000019257 0.000012988 -0.000009618 -0.000019691 0.000012700 0.000009535 -0.000025182 -0.000009175 -0.000000017 0.000025176 -0.000009174 0.000000069 0.000019327 0.000013027 -0.000009787 0.000019625 0.000012637 0.000009380 -0.000023049 0.000050174 0.000000691 0.000023060 0.000050147 0.000004378 364.2270999999997 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,16,17,22,23,10,11,14,15,12,13,28,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:50OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2;s3s12;s4s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s6s10;s7s11;s1;s2;s3;s4;s5s8s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241113 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H22N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2270999999997 0 1 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,16,17,22,23,10,11,14,15,12,13,28,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:50OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2;s3s12;s4s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s6s10;s7s11;s1;s2;s3;s4;s5s8s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25727.inp" -scrdir="/scratch/" chk=000241113-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 000241113 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000051 0.011632 0.003166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.404662e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2253.7626567370 324 760 324 102 102 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2270999999997 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,16,17,22,23,10,11,14,15,12,13,28,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:50OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2;s3s12;s4s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s6s10;s7s11;s1;s2;s3;s4;s5s8s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.258990 0.000000 2.645240 15.428040 0.000000 15.428035 2.645239 17.424183 0.000000 6.822771 6.822784 8.712107 8.712115 0.000000 5.225357 9.544290 6.470039 11.211120 2.815767 0.000000 9.544278 5.225363 11.211114 6.470043 2.815767 4.810998 0.000000 6.586910 8.614349 7.821349 10.083388 2.366319 1.379474 3.617422 0.000000 8.614338 6.586918 10.083384 7.821351 2.366318 3.617422 1.379473 2.324423 0.000000 3.770131 11.914882 4.239577 13.632906 5.106545 2.422949 7.226663 3.673726 5.991000 0.000000 11.914871 3.770132 13.632902 4.239577 5.106547 7.226664 2.422951 5.991001 3.673727 9.635004 0.000000 1.396402 13.027896 2.400193 15.041355 6.331784 4.279147 8.898779 5.657934 7.837402 2.460320 11.312476 0.000000 13.027891 1.396402 15.041355 2.400194 6.331793 8.898786 4.279151 7.837408 5.657938 11.312482 2.460321 12.653760 0.000000 2.398248 14.268749 1.395835 16.184725 7.487955 5.122428 9.900864 6.457597 8.739833 2.846653 12.323685 1.439232 13.816148 0.000000 14.268744 2.398248 16.184725 1.395834 7.487963 9.900869 5.122431 8.739837 6.457600 12.323689 2.846655 13.816147 1.439234 14.921616 0.000000 2.481187 11.810691 3.693420 13.742771 5.036079 2.876211 7.526837 4.255393 6.440759 1.426535 9.946215 1.403489 11.367476 2.458337 12.493971 0.000000 11.810684 2.481188 13.742770 3.693420 5.036086 7.526844 2.876216 6.440765 4.255397 9.946220 1.426535 11.367474 1.403489 12.493971 2.458338 10.056276 0.000000 4.228136 13.240652 3.762048 14.867694 6.464857 3.697371 8.414065 4.800633 7.116625 1.414696 10.789240 2.834763 12.581219 2.452357 13.534911 2.450577 11.198835 0.000000 13.240640 4.228137 14.867688 3.762048 6.464858 8.414063 3.697370 7.116622 4.800631 10.789237 1.414695 12.581211 2.834764 13.534905 2.452358 11.198827 2.450577 11.874029 0.000000 3.697623 14.348758 2.490049 16.087174 7.528147 4.876308 9.670728 6.086308 8.410712 2.454517 12.070725 2.461275 13.765839 1.411952 14.775349 2.827193 12.400724 1.412842 13.195938 0.000000 14.348747 3.697623 16.087169 2.490049 7.528151 9.670728 4.876309 8.410711 6.086307 12.070724 2.454517 13.765833 2.461276 14.775345 1.411952 12.400719 2.827193 13.195939 1.412842 14.496906 0.000000 4.994510 10.807021 5.703386 12.378525 4.130445 1.318546 5.921560 2.309106 4.629633 1.463950 8.299752 3.800923 10.104507 4.310556 11.042853 2.513876 8.716682 2.492581 9.405617 3.791140 10.714214 0.000000 10.807009 4.994512 12.378520 5.703386 4.130445 5.921560 1.318546 4.629632 2.309105 8.299750 1.463950 10.104499 3.800925 11.042848 4.310557 8.716675 2.513878 9.405619 2.492580 10.714215 3.791139 6.927109 0.000000 1.467565 12.159994 4.112563 14.436025 6.054834 5.059495 8.858306 6.322388 8.094264 4.290679 11.148771 2.440196 12.042214 3.738900 13.340264 2.864258 10.895819 5.120911 12.518584 4.900685 13.540032 5.206245 10.160282 0.000000 12.159998 1.467565 14.436034 4.112563 6.054850 8.858324 5.059505 8.094281 6.322400 11.148788 4.290683 12.042224 2.440197 13.340275 3.738902 10.895831 2.864262 12.518602 5.120914 13.540048 4.900687 10.160301 5.206251 10.989658 0.000000 4.110013 16.708842 1.465164 18.623558 9.930946 7.507717 12.310091 8.807387 11.115414 5.137164 14.730676 3.741389 16.257869 2.443284 17.353770 4.900559 14.931564 4.292429 15.916039 2.879948 17.177776 6.570333 13.423982 5.576994 15.763994 0.000000 16.708836 4.110012 18.623557 1.465163 9.930954 12.310095 7.507721 11.115417 8.807389 14.730679 5.137166 16.257868 3.741390 17.353770 2.443284 14.931564 4.900560 15.916044 4.292432 17.177780 2.879950 13.423986 6.570335 15.763984 5.576993 19.782286 0.000000 7.220044 7.220055 8.798335 8.798341 1.247402 2.415194 2.415195 1.418829 1.418829 4.838126 4.838128 6.501489 6.501497 7.485727 7.485733 5.119830 5.119837 6.080073 6.080072 7.290897 7.290898 3.605863 3.605863 6.675465 6.675482 9.897657 9.897663 0.000000 2.782710 10.846198 4.583580 12.861907 4.159889 2.520172 6.799039 3.841649 5.833017 2.161890 9.194179 2.185499 10.471698 3.463425 11.647847 1.093329 9.194905 3.425826 10.495401 3.919944 11.641423 2.698390 8.043396 2.566603 9.883055 5.881078 14.090831 4.445289 0.000000 10.846193 2.782713 12.861908 4.583581 4.159898 6.799047 2.520176 5.833025 3.841654 9.194186 2.161888 10.471698 2.185499 11.647849 3.463426 9.194907 1.093328 10.495410 3.425824 11.641429 3.919943 8.043404 2.698390 9.883045 2.566609 14.090833 5.881079 4.445297 8.288449 0.000000 5.324297 13.486699 4.657370 14.948848 6.842038 4.026830 8.481043 4.891501 7.130516 2.180523 10.785674 3.931315 12.727506 3.440956 13.588110 3.447738 11.328789 1.096557 11.777395 2.173959 13.137898 2.712662 9.358228 6.195502 12.870420 4.941559 15.921793 6.267005 4.330902 10.711645 0.000000 13.486685 5.324298 14.948841 4.657369 6.842037 8.481038 4.026828 7.130510 4.891497 10.785669 2.180523 12.727495 3.931316 13.588102 3.440956 11.328779 3.447738 11.777393 1.096557 13.137894 2.173959 9.358223 2.712661 12.870400 6.195505 15.921786 4.941561 6.267003 10.711634 4.330900 11.580279 0.000000 4.573897 15.353766 2.768147 17.028306 8.544736 5.831897 10.580980 6.969656 9.286312 3.439492 12.958900 3.457361 14.729739 2.177416 15.700191 3.920877 13.352962 2.169699 14.038748 1.093721 15.364571 4.660815 11.573842 5.871533 14.578258 2.560118 18.084799 8.233281 5.013488 12.626229 2.489673 13.921856 0.000000 15.353754 4.573896 17.028299 2.768146 8.544738 10.580978 5.831896 9.286308 6.969652 12.958896 3.439491 14.729730 3.457361 15.700184 2.177414 13.352955 3.920876 14.038747 2.169698 15.364568 1.093719 11.573838 4.660813 14.578241 5.871533 18.084793 2.560121 8.233280 12.626220 5.013486 13.921856 2.489672 16.201648 0.000000 5.937536 11.177155 6.290157 12.546348 4.765686 2.131119 6.089322 2.570504 4.725277 2.198126 8.366365 4.656914 10.357023 4.903375 11.178654 3.488281 8.954420 2.677508 9.352887 4.087538 10.712362 1.110622 6.934229 6.268180 10.659102 6.962265 13.500609 3.986251 3.796112 8.394503 2.425564 9.176278 4.762343 11.500272 0.000000 11.177142 5.937536 12.546344 6.290154 4.765685 6.089320 2.131118 4.725274 2.570503 8.366364 2.198124 10.357015 4.656914 11.178649 4.903372 8.954413 3.488281 9.352889 2.677504 10.712363 4.087535 6.934227 1.110621 10.659082 6.268184 13.500606 6.962263 3.986250 8.394493 3.796110 9.176283 2.425560 11.500276 4.762338 6.763289 0.000000 2.047659 12.726926 4.507918 15.088694 6.925533 6.135184 9.741209 7.371752 9.055563 5.358801 11.973843 3.316331 12.711313 4.445769 14.047480 3.936336 11.626011 6.102684 13.362006 5.726236 14.328379 6.305461 11.054008 1.099522 11.488505 5.931173 16.449544 7.639426 3.659887 10.584286 7.191124 13.766518 6.621474 15.383202 7.364486 11.606824 0.000000 2.134747 11.560556 4.636947 13.825872 5.507811 4.680973 8.291931 5.879989 7.563670 4.205290 10.559434 2.761231 11.437952 4.103571 12.732945 2.847597 10.296683 5.164873 11.928891 5.123286 12.938601 4.953720 9.591245 1.106917 10.402570 6.078046 15.151260 6.157726 2.356328 9.287028 6.194382 12.293796 6.131554 13.977034 6.027869 10.109269 1.807114 0.000000 2.134683 11.561965 4.636405 13.826384 5.508566 4.680237 8.291642 5.879080 7.562767 4.204295 10.559115 2.760640 11.438688 4.102827 12.733207 2.846835 10.297174 5.163783 11.928192 5.122306 12.938216 4.952681 9.590498 1.106917 10.404551 6.077273 15.151368 6.157330 2.355843 9.287963 6.193197 12.292580 6.130543 13.976392 6.026574 10.107833 1.807133 1.806726 0.000000 12.726933 2.047659 15.088706 4.507918 6.925550 9.741229 6.135194 9.055582 7.371765 11.973862 5.358804 12.711325 3.316332 14.047493 4.445771 11.626026 3.936339 13.362027 6.102687 14.328397 5.726237 11.054029 6.305467 11.488508 1.099522 16.449557 5.931172 7.639444 10.584299 3.659893 13.766541 7.191126 15.383222 6.621474 11.606847 7.364489 11.899991 10.913893 10.916238 0.000000 11.560693 2.134695 13.825877 4.636468 5.507954 8.291643 4.680314 7.563105 5.879203 10.559211 4.204406 11.437972 2.760702 12.732889 4.102914 10.296627 2.846913 11.928616 5.163911 12.938413 5.122422 9.590876 4.952799 10.402701 1.106916 15.151164 6.077377 6.157277 9.287032 2.355876 12.293406 6.193337 13.976805 6.130662 10.108690 6.026729 10.914027 9.901547 9.737352 1.807131 0.000000 11.561835 2.134735 13.826396 4.636883 5.508455 8.291965 4.680916 7.563367 5.879891 10.559372 4.205185 11.438687 2.761168 12.733284 4.103487 10.297254 2.847524 11.928504 5.164750 12.938435 5.123173 9.590906 4.953614 10.404419 1.106918 15.151484 6.077940 6.157814 9.287977 2.356306 12.293012 6.194247 13.976657 6.131435 10.108454 6.027723 10.916095 9.737103 9.905304 1.807116 1.806725 0.000000 4.637397 16.869669 2.133882 18.716037 10.078460 7.570362 12.360155 8.822059 11.133439 5.186116 14.767575 4.109783 16.369712 2.768187 17.428266 5.129101 15.028175 4.214198 15.917825 2.866999 17.201166 6.560998 13.435124 6.080562 15.969323 1.107607 19.843341 9.966395 6.144389 14.220073 4.730382 15.879869 2.356729 18.084368 6.851558 13.459335 6.503818 6.407021 6.656509 16.685453 15.411262 15.304964 0.000000 4.637009 16.870122 2.133857 18.716053 10.078657 7.570145 12.359900 8.821707 11.132915 5.185984 14.767238 4.109557 16.369860 2.768148 17.428173 5.128874 15.028224 4.214213 15.917263 2.867137 17.200744 6.560795 13.434601 6.079906 15.970001 1.107610 19.843133 9.966163 6.144095 14.220330 4.730443 15.879020 2.357127 18.083791 6.851267 13.458421 6.502962 6.656781 6.405464 16.686276 15.305465 15.412142 1.810446 0.000000 4.501128 17.473058 2.045268 19.462163 10.751089 8.438735 13.215186 9.765853 12.055841 6.116686 15.638136 4.445181 17.082028 3.317223 18.215251 5.721667 15.777568 5.358759 16.851980 3.951222 18.090685 7.568472 14.359795 5.927760 16.474188 1.099508 20.651807 10.800045 6.628820 14.904024 6.037926 16.894208 3.654007 19.017406 8.015553 14.479264 6.087446 6.498579 6.497985 17.113978 15.860509 15.860958 1.805752 1.805765 0.000000 17.473052 4.501125 19.462163 2.045268 10.751097 13.215191 8.438738 12.055845 9.765856 15.638140 6.116688 17.082027 4.445181 18.215251 3.317223 15.777568 5.721667 16.851986 5.358762 18.090689 3.951224 14.359799 7.568473 16.474178 5.927757 20.651807 1.099509 10.800051 14.904023 6.628819 16.894216 6.037929 19.017412 3.654011 14.479269 8.015552 17.113966 15.860538 15.860910 6.087441 6.498071 6.498487 20.732633 20.732556 21.498435 0.000000 16.870425 4.637318 18.716321 2.133879 10.078737 12.360114 7.570309 11.133186 8.821972 14.767458 5.186073 16.370122 4.109729 17.428420 2.768164 15.028472 5.129045 15.917472 4.214178 17.200966 2.867002 13.434823 6.560945 15.970393 6.080449 19.843418 1.107608 9.966398 14.220592 6.144324 15.879214 4.730372 18.084008 2.356783 13.458681 6.851488 16.686748 15.306027 15.412358 6.503684 6.656517 6.406783 19.842647 19.924720 20.732851 1.805755 0.000000 16.869356 4.637090 18.715770 2.133862 10.078399 12.359953 7.570210 11.133176 8.821801 14.767364 5.186036 16.369449 4.109617 17.428022 2.768175 15.027928 5.128937 15.917630 4.214242 17.200955 2.867142 13.434911 6.560856 15.968911 6.080023 19.843059 1.107610 9.966174 14.219809 6.144166 15.879692 4.730461 18.084167 2.357083 13.459084 6.851338 16.684957 15.411028 15.304384 6.503097 6.405705 6.656776 19.924850 19.842078 20.732340 1.805764 1.810448 0.000000 7.275695 9.028944 8.228962 10.260695 3.272958 2.099663 3.844601 1.032537 2.465264 3.991829 6.058670 6.221240 8.123116 6.838050 8.884228 4.846254 6.720659 4.888044 7.035125 6.260410 8.393306 2.529114 4.618556 7.158591 8.656731 9.084095 11.187977 2.135059 4.616447 6.259496 4.744717 6.890501 7.032689 9.186343 2.319158 4.467655 8.231176 6.743581 6.742337 9.664808 8.152349 8.152356 9.026267 9.025792 10.093667 12.175062 11.146548 11.146841 0.000000 9.028934 7.275699 10.260693 8.228960 3.272958 3.844602 2.099662 2.465264 1.032536 6.058671 3.991827 8.123111 6.221241 8.884227 6.838049 6.720655 4.846256 7.035131 4.888038 8.393311 6.260405 4.618558 2.529111 8.656714 7.158601 11.187977 9.084094 2.135059 6.259488 4.616449 6.890511 4.744709 9.186351 7.032682 4.467660 2.319155 9.664789 8.153192 8.151477 8.231186 6.742510 6.743428 11.147189 11.146198 12.175061 10.093666 9.026155 9.025904 2.155975 0.000000 C19H22N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2270999999997 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,16,17,22,23,10,11,14,15,12,13,28,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1/rA:50OOOOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;;s1;s2;s3s12;s4s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s6s10;s7s11;s1;s2;s3;s4;s5s8s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5676556 0.0360345 0.0339136 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 14131 LenP2D= 42962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.49D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1330.09982961349 -1329.80024655540 0.299583058092 -1330.40815836116 -0.607911805757 -1330.49454722396 -0.086388862801 -1330.53168037173 -0.037133147774 -1330.54661527631 -0.014934904574 -1330.54797138260 -0.001356106292 -1330.54806227649 -0.000090893896 -1330.54809007378 -0.000027797292 -1330.54809604214 -0.000005968353 -1330.54803305390 0.000062988241 -1330.54803635946 -0.000003305561 -1330.54803389129 0.000002468165 -1330.54803727080 -0.000003379510 -1330.54803738187 -0.000000111069 -1330.54803738569 -0.000000003814 -1330.54803738589 -0.000000000208 -1330.54803738591 -0.000000000020 -1330.54803738593 -0.000000000021 -1330.54803739 19 1.324432001093e+03 -7.615535080631e+03 2.706792385415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 2.26D+03 4.00D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 9.71D+02 1.10D+01. 150 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 2.40D+00 1.60D-01. 150 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.36D-03 3.35D-03. 108 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 2.33D-07 3.68D-05. 23 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.48D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 5.00D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 733 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 362.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 687.504 0.000 280.219 -0.064 0.019 119.237 1130.410 0.000 579.148 -0.144 0.074 181.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5199.800S 2018-01-21T16:15:43.000+01:00 -18.79416 -18.79416 -18.78622 -18.78622 -18.73235 -14.06599 -14.06598 -14.04020 -14.04020 -10.03127 -9.96639 -9.96639 -9.96278 -9.96278 -9.95143 -9.95143 -9.94099 -9.94099 -9.94062 -9.94062 -9.91583 -9.91583 -9.90844 -9.90844 -9.90725 -9.90725 -9.89878 -9.89878 -0.98063 -0.97685 -0.97685 -0.95803 -0.95803 -0.93412 -0.91592 -0.80679 -0.78384 -0.77307 -0.74942 -0.70119 -0.69333 -0.68096 -0.67762 -0.64859 -0.64230 -0.63350 -0.63139 -0.59895 -0.57255 -0.56234 -0.54794 -0.54613 -0.54206 -0.52757 -0.50620 -0.49075 -0.48059 -0.48051 -0.47287 -0.45431 -0.44960 -0.42877 -0.42571 -0.41600 -0.41592 -0.41113 -0.40550 -0.40254 -0.40201 -0.40194 -0.40065 -0.40064 -0.38056 -0.38027 -0.36573 -0.36500 -0.36402 -0.35565 -0.34774 -0.34705 -0.34654 -0.34179 -0.32193 -0.32153 -0.31913 -0.28796 -0.28493 -0.28489 -0.27725 -0.27553 -0.27526 -0.27044 -0.27037 -0.23788 -0.23353 -0.22871 -0.22824 -0.21197 -0.20155 -0.19730 -0.17629 -0.16911 -0.07918 -0.06441 -0.02699 -0.02657 0.00356 0.01340 0.01381 0.02306 0.03135 0.03217 0.06196 0.06468 0.06665 0.07343 0.08972 0.08978 0.09735 0.10028 0.10375 0.10489 0.11589 0.11598 0.11665 0.12107 0.14115 0.14254 0.14511 0.14618 0.15245 0.16088 0.16797 0.16798 0.17351 0.17523 0.17893 0.17896 0.18093 0.18428 0.20005 0.20538 0.20658 0.21081 0.21567 0.21765 0.22987 0.22991 0.24288 0.24295 0.24586 0.24652 0.25952 0.25984 0.26241 0.26601 0.26983 0.27188 0.28097 0.28577 0.28734 0.29209 0.29488 0.29662 0.30250 0.30587 0.30644 0.31075 0.31153 0.31856 0.31988 0.32633 0.32647 0.34950 0.35033 0.35124 0.35270 0.36093 0.37127 0.37688 0.38015 0.38423 0.38817 0.39087 0.39232 0.39904 0.40517 0.40845 0.41026 0.41313 0.41428 0.42542 0.42850 0.43014 0.43501 0.44161 0.44312 0.44360 0.44911 0.45793 0.46282 0.50683 0.51200 0.51218 0.51379 0.51579 0.51688 0.52944 0.52992 0.53769 0.57036 0.57665 0.58686 0.58910 0.60212 0.60826 0.60961 0.62327 0.62485 0.63008 0.64004 0.65589 0.66302 0.68192 0.68674 0.68727 0.69081 0.73264 0.73484 0.73881 0.74135 0.74303 0.75857 0.77513 0.79299 0.80090 0.80915 0.83304 0.83418 0.84144 0.84968 0.85331 0.85735 0.86179 0.86205 0.86829 0.91153 0.91994 0.92691 0.94128 0.95595 0.96851 0.98803 1.00551 1.01379 1.02498 1.04059 1.04395 1.04396 1.04548 1.04977 1.05683 1.06066 1.06076 1.06792 1.07224 1.08536 1.09124 1.09961 1.10127 1.10845 1.11230 1.12674 1.15229 1.16285 1.16677 1.17960 1.19796 1.24380 1.24821 1.25571 1.30799 1.32768 1.37532 1.38337 1.38948 1.38957 1.47774 1.47964 1.52218 1.56718 1.66270 1.77556 1.77562 1.80355 1.80417 22.27202 22.27477 22.36054 22.51195 22.51196 22.52315 22.52322 22.53796 22.53807 22.57255 22.57366 22.63161 22.63372 22.67553 22.67697 22.72592 22.72787 22.79068 22.79111 31.41846 31.42489 31.52265 31.55297 41.54375 41.55401 41.55402 41.56917 41.56933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243736 -0.243736 -0.230149 -0.230148 -0.214038 0.044585 0.044585 -0.422912 -0.422912 0.504384 0.504385 0.228303 0.228302 0.204220 0.204220 -0.507468 -0.507469 -0.439880 -0.439880 -0.333950 -0.333950 -0.404367 -0.404367 -0.537618 -0.537618 -0.538192 -0.538192 0.347317 0.299911 0.299911 0.220330 0.220330 0.241485 0.241486 0.202647 0.202647 0.243039 0.228847 0.228819 0.243039 0.228832 0.228833 0.220753 0.220760 0.248792 0.248792 0.220753 0.220760 0.254757 0.254757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.243736 -0.243736 -0.230149 -0.230148 -0.214038 0.044585 0.044585 -0.168155 -0.168156 0.504384 0.504385 0.228303 0.228302 0.204220 0.204220 -0.207558 -0.207558 -0.219551 -0.219550 -0.092464 -0.092465 -0.201720 -0.201720 0.163087 0.163087 0.152114 0.152114 0.347317 0.00000 -5.37674646e-06 2.74766344e+00 3.29582795e-03 6.87503954e+02 1.56239167e-05 2.80219148e+02 -6.37951746e-02 1.87171420e-02 1.19236888e+02 -11.0586 -8.1795 -4.4036 -0.0020 0.0007 0.0009 1.0034 14.0778 14.5748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0539 14.0767 14.5748 34.6246 46.6533 49.9261 79.3128 85.9175 96.8029 101.7796 105.1951 129.1487 138.6848 152.3429 159.4447 169.0855 174.6479 182.7634 185.6122 189.1773 213.4216 223.1063 242.6391 253.6430 255.1313 275.7649 281.0747 287.7071 293.2064 303.8175 361.0316 367.0270 402.5878 405.4650 406.9414 435.1873 462.2806 466.9098 467.5135 494.0660 496.6251 534.4108 558.8411 572.1538 594.8093 606.1489 627.8454 629.0453 642.5794 688.8656 705.5139 723.6855 736.8677 748.3530 748.4986 755.7496 797.9986 798.1428 801.0445 896.9617 897.4295 908.6929 908.9394 934.3787 939.2204 940.3887 947.7985 981.1417 981.2760 994.4360 1005.7173 1019.0315 1023.9680 1110.4874 1110.4981 1111.8510 1111.8526 1132.6816 1133.1364 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