Gaussian 09 GINC-KIMIK2024 CBGUSER 000240353 EM64L-G09RevD.01 25-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 356.2529999999997 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12270.inp" -scrdir="/scratch/" chk=000240353.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 000240353 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 16 16 14 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 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 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 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 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 27 9 19 10 20 5 23 6 24 27 28 27 49 50 28 51 52 11 13 12 14 15 23 16 24 17 29 18 30 21 31 22 32 21 33 22 34 25 35 36 26 37 38 39 40 41 42 43 44 45 46 47 48 28 1.3719 1.4661 1.3719 1.4661 1.3831 1.3088 1.3831 1.3088 1.3226 1.3226 1.3978 1.0141 1.0141 1.3978 1.0141 1.0141 1.423 1.4004 1.423 1.4004 1.4008 1.4703 1.4008 1.4703 1.3986 1.0839 1.3986 1.0839 1.3995 1.0937 1.3995 1.0937 1.3959 1.0904 1.3959 1.0904 1.5154 1.1033 1.1034 1.5154 1.1033 1.1034 1.0872 1.0872 1.1059 1.1059 1.0994 1.0995 1.0959 1.0959 1.0995 1.0994 1.5212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 6 3 4 27 27 49 28 28 51 1 1 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 1 25 25 35 2 2 2 26 26 37 15 15 17 16 16 18 3 3 11 4 4 12 19 19 19 43 43 44 20 20 20 46 46 47 5 5 7 6 6 8 1 2 3 4 5 6 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 19 20 23 24 27 28 49 50 50 51 52 52 11 13 13 12 14 14 15 23 23 16 24 24 17 29 29 18 30 30 21 31 31 22 32 32 21 33 33 22 34 34 25 35 36 35 36 36 26 37 38 37 38 38 17 39 39 18 40 40 11 41 41 12 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 28 28 8 27 27 118.5764 118.5764 115.0818 115.0818 117.5522 117.5523 116.8312 117.7842 114.1432 116.8311 117.7842 114.1432 113.5682 124.7778 121.6539 113.5682 124.7777 121.6539 117.7968 119.3193 122.8831 117.7968 119.3193 122.8832 118.7659 121.5288 119.7053 118.7659 121.5289 119.7052 121.0012 119.0709 119.9278 121.0012 119.0709 119.9278 120.7241 119.3416 119.9344 120.724 119.3417 119.9343 102.9082 108.3612 108.2807 112.9382 112.9281 110.9278 102.9083 108.361 108.281 112.9381 112.9281 110.9277 120.0581 119.759 120.1829 120.0581 119.7589 120.183 119.3958 125.524 115.0792 119.3958 125.524 115.0792 111.3272 111.2893 111.4032 106.4705 108.0738 108.0671 111.4033 111.2891 111.3273 108.0671 108.0739 106.4705 128.8406 114.7549 116.1828 128.8407 114.755 116.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 20 20 10 10 10 23 5 5 24 6 6 3 3 4 4 49 49 50 50 51 51 52 52 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 9 9 23 23 9 9 15 15 10 10 24 24 10 10 16 16 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 5 5 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 9 9 19 19 19 10 10 20 20 20 5 23 23 6 24 24 27 27 28 28 27 27 27 27 28 28 28 28 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 11 13 25 35 36 12 14 26 37 38 27 11 41 28 12 42 7 28 8 27 5 28 5 28 6 27 6 27 15 23 15 23 17 29 17 29 16 24 16 24 18 30 18 30 21 31 21 31 3 41 3 41 22 32 22 32 4 42 4 42 21 33 21 33 22 34 22 34 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 6 8 6 8 179.1888 -0.9401 -179.4486 -59.6233 60.7743 179.1912 -0.9374 -179.4515 -59.6264 60.7712 166.2455 177.3541 -3.0305 166.2451 177.3547 -3.0306 -11.4661 174.2114 -11.466 174.2103 20.0104 -165.7351 161.6949 -24.0506 20.01 -165.7343 161.6943 -24.05 179.9463 -0.3584 0.0707 179.7659 -179.9028 0.0629 -0.0416 179.9241 179.9467 -0.3582 0.0707 179.7659 -179.9031 0.0626 -0.0415 179.9242 -0.0454 179.8485 -179.729 0.1649 171.0464 -8.6081 -9.2747 171.0709 -0.0455 179.8485 -179.729 0.165 171.0461 -8.6076 -9.275 171.0713 -0.014 -179.9884 -179.9803 0.0453 -0.0141 -179.9883 -179.9805 0.0454 -0.0077 179.9528 -179.9007 0.0598 -0.0077 179.9529 -179.9008 0.0598 0.0386 -179.9218 -179.9871 0.0525 0.0387 -179.9217 -179.9873 0.0523 59.6926 -58.9141 -179.5934 -56.9172 -175.5239 63.7968 176.2025 57.5958 -63.0835 -179.5911 -58.9118 59.6948 63.7994 -175.5213 -56.9148 -63.0807 57.5986 176.2051 -138.6192 46.3055 46.3065 -128.7687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 15214 LenP2D= 45871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00563 0.00563 0.00739 0.00817 0.00858 0.01158 0.01294 0.01505 0.01519 0.01630 0.01686 0.01697 0.01720 0.01720 0.01758 0.01792 0.01899 0.01907 0.01983 0.01985 0.01998 0.02064 0.02087 0.02089 0.02090 0.02092 0.02095 0.02098 0.02115 0.02115 0.02118 0.02118 0.02128 0.02128 0.02284 0.02573 0.02715 0.02898 0.03091 0.03828 0.05463 0.05465 0.05714 0.05720 0.05770 0.05786 0.05787 0.05850 0.10988 0.11005 0.13169 0.13466 0.13475 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16024 0.16090 0.16217 0.16586 0.21960 0.21995 0.22000 0.22000 0.22024 0.22486 0.22498 0.22627 0.24250 0.24475 0.24581 0.24987 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25141 0.25358 0.26746 0.27239 0.29185 0.30817 0.31044 0.32896 0.33043 0.33231 0.33313 0.33316 0.33318 0.33736 0.33736 0.33743 0.33749 0.34041 0.34141 0.34257 0.34393 0.34397 0.34769 0.34790 0.35142 0.35159 0.35524 0.35530 0.35699 0.35861 0.36211 0.37026 0.40121 0.41028 0.41633 0.41687 0.43406 0.44198 0.45104 0.45287 0.45291 0.45355 0.45628 0.45649 0.45663 0.45897 0.45982 0.46040 0.46475 0.47615 0.48547 0.48787 0.50620 0.52304 0.61281 0.61732 0.64813 0.65478 RFO step: Lambda=-8.08236708D-08. 1 2 3 0.00170625 0.00000132 0.00000000 0.00000037 0.00000004 0.00000004 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 R52 R53 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 2.65063 2.79097 2.65063 2.79096 2.68234 2.49852 2.68234 2.49852 2.53426 2.53426 2.57928 1.92503 1.92985 2.57928 1.92503 1.92985 2.70982 2.67676 2.70982 2.67676 2.68788 2.76684 2.68788 2.76684 2.66855 2.06633 2.66855 2.06633 2.65980 2.06833 2.65980 2.06833 2.67445 2.07069 2.67445 2.07069 2.88414 2.09628 2.09629 2.88414 2.09628 2.09629 2.06916 2.06916 2.07911 2.07911 2.08484 2.08484 2.08855 2.08855 2.08484 2.08484 2.81839 2.06529 2.06529 1.97013 1.97013 1.94858 1.94858 2.05828 2.05316 2.17175 2.05828 2.05316 2.17175 2.02241 2.15591 2.10486 2.02241 2.15591 2.10486 2.06117 2.09232 2.12969 2.06117 2.09232 2.12969 2.09115 2.10875 2.08328 2.09115 2.10875 2.08328 2.12037 2.04976 2.11306 2.12037 2.04976 2.11306 2.10223 2.08291 2.09804 2.10223 2.08291 2.09804 1.86327 1.90826 1.90825 1.94342 1.94335 1.89676 1.86327 1.90826 1.90825 1.94342 1.94335 1.89676 2.08659 2.09903 2.09757 2.08659 2.09903 2.09757 2.11887 2.10434 2.05997 2.11887 2.10434 2.05997 1.93165 1.93162 1.92021 1.89177 1.89381 1.89380 1.92021 1.93162 1.93165 1.89380 1.89381 1.89177 2.21199 2.03463 2.03657 2.21200 2.03463 2.03657 3.14031 -0.00146 -3.14050 -1.03616 1.03845 3.14026 -0.00151 -3.14043 -1.03609 1.03851 3.14144 3.14086 -0.00012 3.14154 3.14089 -0.00008 0.00004 3.14133 0.00008 3.14136 0.00007 -3.14122 3.14092 -0.00037 0.00006 -3.14122 3.14091 -0.00037 3.14143 -0.00028 0.00001 3.14148 -3.14141 0.00016 -0.00001 3.14157 3.14144 -0.00027 0.00002 3.14149 -3.14143 0.00015 -0.00001 3.14156 -0.00001 3.14153 -3.14148 0.00006 3.14103 -0.00117 -0.00069 3.14030 -0.00001 3.14153 -3.14149 0.00006 3.14112 -0.00108 -0.00060 3.14039 0.00000 -3.14157 -3.14157 0.00004 0.00001 -3.14157 -3.14157 0.00003 0.00001 3.14156 -3.14153 0.00002 0.00001 3.14157 -3.14154 0.00002 0.00000 -3.14156 3.14157 0.00002 0.00000 -3.14156 3.14158 0.00002 1.04898 -1.04867 -3.14142 -1.03270 -3.13036 1.06008 3.13061 1.03296 -1.05979 -3.14144 -1.04869 1.04896 1.06006 -3.13037 -1.03272 -1.05981 1.03294 3.13059 -3.14033 0.00098 0.00099 -3.14088 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00005 0.00001 0.00003 0.00003 0.00004 0.00002 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 -0.00002 0.00008 0.00008 0.00010 0.00010 -0.00010 -0.00003 0.00013 -0.00010 -0.00003 0.00013 0.00001 -0.00007 0.00007 0.00001 -0.00007 0.00007 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00007 -0.00003 -0.00003 -0.00003 0.00007 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 0.00063 0.00073 -0.00060 -0.00064 -0.00061 0.00063 0.00072 -0.00060 -0.00063 -0.00060 -0.00003 0.00065 0.00029 -0.00003 0.00065 0.00029 -0.00011 0.00014 -0.00010 0.00014 0.00019 -0.00006 0.00048 0.00024 0.00019 -0.00006 0.00048 0.00024 0.00007 0.00018 -0.00003 0.00008 -0.00008 -0.00010 0.00002 0.00000 0.00007 0.00018 -0.00003 0.00008 -0.00008 -0.00010 0.00002 0.00000 0.00001 0.00007 -0.00010 -0.00004 0.00075 0.00110 0.00087 0.00121 0.00001 0.00007 -0.00010 -0.00004 0.00076 0.00110 0.00087 0.00121 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00004 -0.00005 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00060 -0.00038 -0.00038 -0.00016 0.00000 -0.00005 0.00000 -0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 0.00008 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00013 -0.00003 0.00016 -0.00013 -0.00003 0.00016 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00008 -0.00003 -0.00003 -0.00003 0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00003 -0.00018 0.00014 0.00003 -0.00018 0.00014 0.00060 0.00068 -0.00054 -0.00058 -0.00053 0.00059 0.00068 -0.00053 -0.00057 -0.00053 -0.00016 0.00082 0.00003 -0.00015 0.00082 0.00003 -0.00022 0.00012 -0.00022 0.00012 0.00021 -0.00014 0.00044 0.00009 0.00021 -0.00014 0.00043 0.00009 0.00005 0.00015 -0.00003 0.00007 -0.00008 -0.00009 0.00001 0.00000 0.00005 0.00015 -0.00003 0.00007 -0.00008 -0.00009 0.00001 0.00000 0.00004 0.00006 -0.00006 -0.00004 0.00042 0.00119 0.00053 0.00130 0.00004 0.00006 -0.00006 -0.00004 0.00043 0.00119 0.00053 0.00130 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00103 -0.00072 -0.00072 -0.00041 2.65063 2.79091 2.65063 2.79091 2.68242 2.49857 2.68242 2.49857 2.53433 2.53433 2.57932 1.92504 1.92983 2.57932 1.92504 1.92983 2.70982 2.67672 2.70982 2.67672 2.68792 2.76682 2.68792 2.76682 2.66854 2.06631 2.66854 2.06631 2.65977 2.06833 2.65977 2.06833 2.67444 2.07068 2.67444 2.07068 2.88415 2.09627 2.09628 2.88415 2.09627 2.09628 2.06915 2.06915 2.07910 2.07910 2.08483 2.08483 2.08855 2.08855 2.08483 2.08483 2.81846 2.06531 2.06531 1.97012 1.97012 1.94859 1.94859 2.05815 2.05313 2.17191 2.05815 2.05313 2.17191 2.02239 2.15587 2.10493 2.02239 2.15587 2.10493 2.06113 2.09239 2.12966 2.06113 2.09239 2.12966 2.09110 2.10878 2.08331 2.09110 2.10878 2.08331 2.12035 2.04977 2.11307 2.12035 2.04977 2.11307 2.10225 2.08293 2.09801 2.10225 2.08293 2.09801 1.86327 1.90825 1.90824 1.94339 1.94335 1.89681 1.86327 1.90825 1.90824 1.94339 1.94335 1.89680 2.08661 2.09905 2.09752 2.08661 2.09905 2.09752 2.11881 2.10437 2.06000 2.11881 2.10437 2.06000 1.93165 1.93163 1.92029 1.89174 1.89378 1.89377 1.92029 1.93163 1.93165 1.89377 1.89378 1.89174 2.21203 2.03445 2.03671 2.21203 2.03445 2.03671 3.14091 -0.00078 -3.14103 -1.03673 1.03791 3.14085 -0.00083 -3.14096 -1.03666 1.03798 3.14128 -3.14151 -0.00009 3.14138 -3.14148 -0.00005 -0.00018 3.14146 -0.00014 3.14148 0.00028 -3.14136 3.14135 -0.00028 0.00027 -3.14135 3.14135 -0.00028 3.14148 -0.00014 -0.00002 3.14155 -3.14149 0.00007 0.00000 3.14156 3.14149 -0.00012 -0.00002 3.14156 -3.14150 0.00006 -0.00001 3.14156 0.00003 3.14159 -3.14155 0.00002 3.14145 0.00002 -0.00017 3.14159 0.00002 -3.14159 -3.14155 0.00002 3.14154 0.00011 -0.00007 -3.14150 0.00002 3.14158 -3.14155 0.00002 0.00002 3.14158 -3.14155 0.00002 -0.00001 3.14158 -3.14157 0.00002 -0.00001 3.14159 -3.14158 0.00002 -0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00001 1.04895 -1.04868 -3.14145 -1.03271 -3.13033 1.06008 3.13057 1.03294 -1.05983 -3.14146 -1.04869 1.04893 1.06007 -3.13035 -1.03273 -1.05984 1.03293 3.13055 -3.14136 0.00026 0.00027 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.007070 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328546e-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 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 27 9 19 10 20 5 23 6 24 27 28 27 49 50 28 51 52 11 13 12 14 15 23 16 24 17 29 18 30 21 31 22 32 21 33 22 34 25 35 36 26 37 38 39 40 41 42 43 44 45 46 47 48 28 1.4027 1.4769 1.4027 1.4769 1.4194 1.3222 1.4194 1.3222 1.3411 1.3411 1.3649 1.0187 1.0212 1.3649 1.0187 1.0212 1.434 1.4165 1.434 1.4165 1.4224 1.4641 1.4224 1.4641 1.4121 1.0935 1.4121 1.0935 1.4075 1.0945 1.4075 1.0945 1.4153 1.0958 1.4153 1.0958 1.5262 1.1093 1.1093 1.5262 1.1093 1.1093 1.095 1.095 1.1002 1.1002 1.1033 1.1032 1.1052 1.1052 1.1032 1.1033 1.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 5 6 3 4 27 27 49 28 28 51 1 1 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 1 25 25 35 2 2 2 26 26 37 15 15 17 16 16 18 3 3 11 4 4 12 19 19 19 43 43 44 20 20 20 46 46 47 5 5 7 6 6 8 1 2 3 4 5 6 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 19 20 23 24 27 28 49 50 50 51 52 52 11 13 13 12 14 14 15 23 23 16 24 24 17 29 29 18 30 30 21 31 31 22 32 32 21 33 33 22 34 34 25 35 36 35 36 36 26 37 38 37 38 38 17 39 39 18 40 40 11 41 41 12 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 28 28 8 27 27 118.3323 118.3323 112.8802 112.8802 111.6455 111.6455 117.9306 117.6375 124.4319 117.9306 117.6375 124.4319 115.8756 123.5247 120.5998 115.8756 123.5247 120.5998 118.0964 119.8813 122.0223 118.0964 119.8813 122.0223 119.814 120.8226 119.3634 119.814 120.8226 119.3634 121.488 117.4427 121.0693 121.488 117.4427 121.0693 120.4489 119.3422 120.2089 120.4489 119.3422 120.2089 106.7572 109.3351 109.3345 111.3499 111.3455 108.6765 106.7572 109.335 109.3347 111.35 111.3455 108.6765 119.5529 120.2654 120.1817 119.5529 120.2653 120.1817 121.4025 120.5696 118.0279 121.4025 120.5696 118.0279 110.6754 110.6737 110.02 108.3904 108.5075 108.5068 110.02 110.6738 110.6753 108.5068 108.5075 108.3904 126.738 116.5754 116.6866 126.738 116.5754 116.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 10 10 10 23 5 5 24 6 6 3 3 4 4 49 49 50 50 51 51 52 52 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 9 9 23 23 9 9 15 15 10 10 24 24 10 10 16 16 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 5 5 7 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 9 9 19 19 19 10 10 20 20 20 5 23 23 6 24 24 27 27 28 28 27 27 27 27 28 28 28 28 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 11 13 25 35 36 12 14 26 37 38 27 11 41 28 12 42 7 28 8 27 5 28 5 28 6 27 6 27 15 23 15 23 17 29 17 29 16 24 16 24 18 30 18 30 21 31 21 31 3 41 3 41 22 32 22 32 4 42 4 42 21 33 21 33 22 34 22 34 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 6 8 6 179.9266 -0.0838 -179.9372 -59.3674 59.4986 179.9234 -0.0865 -179.9333 -59.3635 59.5025 179.991 -180.0422 -0.0066 179.9967 -180.0404 -0.0046 0.0024 179.985 0.0046 179.9866 0.004 -179.9786 179.9613 -0.0213 0.0036 -179.9784 179.961 -0.0209 179.9906 -0.0162 0.0006 179.9938 -179.9895 0.0094 -0.0003 179.9986 179.9915 -0.0153 0.0011 179.9943 -179.9905 0.0087 -0.0008 179.9983 -0.0007 179.9963 -179.9937 0.0032 179.9675 -0.0672 -0.0396 179.9257 -0.0008 -180.0035 -179.9939 0.0034 179.9728 -0.0621 -0.0342 -180.0691 0.0001 180.001 -179.9989 0.0021 0.0003 180.001 -179.9989 0.0019 0.0004 179.9983 -179.9964 0.0014 0.0003 179.9986 -179.997 0.0013 -0.0001 180.002 -180.0011 0.0011 0.0 180.0017 -180.0008 0.001 60.1022 -60.0844 -179.9901 -59.1695 -179.3561 60.7381 179.3707 59.1841 -60.7217 -179.9912 -60.0854 60.1012 60.7372 -179.357 -59.1704 -60.7225 59.1832 179.3698 -179.9276 0.0562 0.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 356.2529999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954347 0.0428379 0.0393077 -14.00887 -13.99825 -13.99824 -9.97614 -9.97606 -9.96055 -9.96055 -9.95877 -9.95877 -9.92075 -9.92075 -9.90518 -9.90518 -9.90335 -9.90335 -9.90092 -9.90092 -9.89570 -9.89569 -9.89281 -9.89281 -9.89251 -9.89251 -0.98205 -0.98205 -0.92021 -0.90757 -0.84562 -0.82884 -0.78347 -0.78240 -0.74863 -0.74846 -0.71484 -0.71447 -0.68596 -0.68087 -0.65979 -0.65871 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V -18.79036 -18.79036 -14.01159 -14.01159 -14.00887 -14.00887 -13.99825 -13.99824 -9.97614 -9.97606 -9.96055 -9.96055 -9.95877 -9.95877 -9.92075 -9.92075 -9.90518 -9.90518 -9.90335 -9.90335 -9.90092 -9.90092 -9.89570 -9.89569 -9.89281 -9.89281 -9.89251 -9.89251 -0.98205 -0.98205 -0.92021 -0.90757 -0.84562 -0.82884 -0.78347 -0.78240 -0.74863 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0.00000 0.00549 -0.00221 0.00187 -0.02902 -0.01473 0.02589 -0.01639 0.03615 0.05418 0.00125 0.00108 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0000 -0.5965 0.0002 0.5965 -96.9923 -173.2938 -133.6176 -0.0108 -24.2830 0.0127 37.6423 -38.6592 1.0169 -0.0108 -24.2830 0.0127 -0.0263 -213.5913 0.0464 -0.0176 -16.3439 0.0005 -0.0222 -60.1727 0.0238 9.9078 -24267.3391 -687.5696 -3190.5178 0.1760 -425.8491 0.9183 -0.4599 912.8857 -0.3679 -5491.4636 -4699.7160 -695.6470 0.2815 324.6476 0.2337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2529999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074948 0.0413525 0.0375790 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 14999 LenP2D= 45331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.84D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 293 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1253.34287661248 -1253.44313372412 -0.100257111637 -1253.68926746603 -0.246133741914 -1253.70138065860 -0.012113192565 -1253.76289565283 -0.061514994231 -1253.76831379601 -0.005418143184 -1253.76885766425 -0.000543868236 -1253.76891080628 -0.000053142034 -1253.76892149451 -0.000010688232 -1253.76901081292 -0.000089318404 -1253.76901455591 -0.000003742992 -1253.76901169705 0.000002858857 -1253.76901543603 -0.000003738978 -1253.76901551876 -0.000000082730 -1253.76901552028 -0.000000001519 -1253.76901552033 -0.000000000053 -1253.76901552039 -0.000000000063 -1253.76901552 17 1.248621850162e+03 -7.419307248209e+03 2.668963103027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -1.16119718e-05 -2.34695268e-01 7.65419134e-05 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 8 8 7 7 7 7 7 7 6 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 1 1 0.000873675 -0.002288926 0.012173781 -0.000873642 -0.002296184 -0.012172120 0.001097164 -0.003778857 -0.018850828 -0.001097092 -0.003768147 0.018852797 0.009905414 0.000032438 0.020509243 -0.009905809 0.000021364 -0.020509378 -0.003862759 0.017010358 0.008502564 0.003865895 0.017005264 -0.008513361 0.007358964 0.001044706 -0.005344745 -0.007358764 0.001048924 0.005344206 0.007304791 -0.001359973 0.004674709 -0.007305320 -0.001361212 -0.004674381 -0.003025081 -0.000075136 0.003146514 0.003024848 -0.000077326 -0.003145471 0.005914564 0.000909208 -0.012823915 -0.005913065 0.000917097 0.012823295 -0.012234135 0.001521013 -0.003710198 0.012233446 0.001522116 0.003709340 0.009936273 -0.001124069 -0.000129877 -0.009936954 -0.001121121 0.000129672 0.004094532 0.001265183 -0.009497039 -0.004095021 0.001270583 0.009495523 -0.017194081 0.002840814 0.003252919 0.017193911 0.002836370 -0.003253939 -0.001074109 -0.001401617 0.009030344 0.001073571 -0.001407609 -0.009028766 0.012730752 -0.011695511 -0.003460196 -0.012731861 -0.011690302 0.003467212 -0.005060240 -0.000244407 0.004061772 0.005060552 -0.000247121 -0.004062320 0.001760261 -0.000385500 0.001605114 -0.001760790 -0.000386216 -0.001604479 -0.003536933 0.000549898 -0.001429546 0.003537434 0.000550349 0.001429290 -0.004618069 0.001107873 0.002193911 -0.004772350 -0.000837565 0.001985398 0.004618339 0.001105463 -0.002194683 0.004772597 -0.000840112 -0.001984280 -0.000806366 0.001098411 -0.005259722 0.000806492 0.001101540 0.005259349 0.007838188 -0.001585429 -0.003737848 -0.007838399 -0.001582342 0.003738363 0.000149605 0.003947628 -0.000880213 -0.000577059 -0.003376963 -0.002105921 -0.004572903 -0.000277670 0.004432072 0.004573259 -0.000280903 -0.004432290 0.000577084 -0.003375343 0.002108103 -0.000149396 0.003948289 0.000877667 -0.011924118 -0.000922901 -0.000259403 0.011311530 -0.001970463 0.003764787 0.011923920 -0.000923875 0.000259932 -0.011312745 -0.001972087 -0.003762959 0.020509378 0.006671789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1253.80116619754 -1253.80125589394 -0.000089696404 -1253.80136384420 -0.000107950255 -1253.80136587973 -0.000002035529 -1253.80136394146 0.000001938270 -1253.80136709410 -0.000003152641 -1253.80136717652 -0.000000082417 -1253.80136717766 -0.000000001146 -1253.80136717834 -0.000000000675 -1253.80136717838 -0.000000000044 -1253.80136718 10 1.247763839030e+03 -7.379377819370e+03 2.649530116325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.792461 -18.792461 -14.009992 -14.009991 -14.005957 -14.005956 -13.997476 -13.997470 -9.972525 -9.972422 -9.966953 -9.966953 -9.960031 -9.960031 -9.921695 -9.921695 -9.913141 -9.913141 -9.909773 -9.909773 -9.906912 -9.906912 -9.902343 -9.902343 -9.900324 -9.900324 -9.896029 -9.896029 -0.968881 -0.968879 -0.915590 -0.897895 -0.841088 -0.827218 -0.779307 -0.777446 -0.744401 -0.737922 -0.709345 -0.709168 -0.682656 -0.678457 -0.661083 -0.660314 -0.615097 -0.584440 -0.583989 -0.575741 -0.556099 -0.531158 -0.529598 -0.514528 -0.508470 -0.498068 -0.490948 -0.477909 -0.473622 -0.470615 -0.448838 -0.448798 -0.432816 -0.432815 -0.429971 -0.429628 -0.405937 -0.401564 -0.393740 -0.392600 -0.383432 -0.380534 -0.376491 -0.359060 -0.355914 -0.355035 -0.354575 -0.353351 -0.350805 -0.350343 -0.337647 -0.326911 -0.324892 -0.324846 -0.319420 -0.312261 -0.311037 -0.296701 -0.293092 -0.287358 -0.276237 -0.276176 -0.274839 -0.274563 -0.271407 -0.234046 -0.231124 -0.202656 -0.201147 -0.179774 -0.179378 -0.174144 -0.171582 -0.091430 -0.069933 -0.032920 -0.025590 -0.023058 0.010392 0.017615 0.050027 0.050544 0.073121 0.074858 0.082988 0.083421 0.091044 0.091625 0.093699 0.113921 0.118989 0.119001 0.119330 0.120582 0.123606 0.128920 0.135826 0.140128 0.140821 0.151014 0.151447 0.156542 0.159842 0.159845 0.159894 0.173566 0.174413 0.174985 0.181564 0.181565 0.182578 0.184869 0.193848 0.195056 0.197947 0.200767 0.212959 0.223480 0.234379 0.235802 0.242785 0.248426 0.255425 0.256319 0.256469 0.259375 0.262614 0.266126 0.266459 0.266474 0.285334 0.289893 0.290311 0.294868 0.298487 0.299676 0.302262 0.308964 0.314319 0.315058 0.317052 0.320152 0.321719 0.322576 0.347244 0.348747 0.355645 0.358158 0.358751 0.359175 0.359542 0.370401 0.370514 0.372214 0.375293 0.386120 0.386576 0.387323 0.387728 0.403566 0.405308 0.412687 0.415990 0.417042 0.417994 0.423292 0.432941 0.435442 0.435971 0.440341 0.440867 0.442943 0.446542 0.456847 0.457501 0.472641 0.472661 0.485110 0.487235 0.490861 0.503122 0.506435 0.515000 0.519580 0.524273 0.528696 0.540544 0.551305 0.572617 0.591185 0.596048 0.612991 0.613520 0.632936 0.637558 0.643679 0.643717 0.644526 0.652386 0.658345 0.661492 0.666730 0.674701 0.678114 0.684028 0.688644 0.694692 0.713068 0.744957 0.767527 0.789309 0.801907 0.807904 0.831172 0.832682 0.835628 0.835647 0.861632 0.866593 0.908710 0.909913 0.918812 0.920105 0.927407 0.941363 0.950958 0.955982 0.980986 0.985503 0.987944 0.997942 1.010299 1.028490 1.030390 1.047332 1.051623 1.053393 1.059495 1.066920 1.066922 1.075095 1.076410 1.076423 1.081476 1.084222 1.106522 1.112747 1.136918 1.163958 1.166451 1.179968 1.197796 1.207485 1.220972 1.271647 1.273090 1.276582 1.277590 1.307846 1.319351 1.339748 1.342845 1.388374 1.397012 1.422540 1.474559 1.475711 1.552121 1.576150 1.602761 1.798240 1.798558 22.285418 22.286471 22.343927 22.495824 22.495954 22.532144 22.532196 22.580454 22.580631 22.617590 22.621516 22.624048 22.624079 22.629158 22.671493 22.673082 22.705103 22.705703 22.782842 22.783125 31.454293 31.478047 31.514911 31.545773 31.570623 31.610096 41.564389 41.564469 29.116022 29.116025 22.046554 22.046694 22.045547 22.045766 22.045948 22.046738 15.958621 15.953009 15.955964 15.955971 15.959615 15.959615 15.953385 15.953438 15.953582 15.953614 15.955976 15.955978 15.954558 15.954558 15.954506 15.954515 15.955732 15.955741 15.956342 15.956342 2.522198 2.522203 1.908039 1.998346 1.987000 1.994861 1.589671 1.583779 1.871985 1.978822 1.559846 1.555790 1.681058 1.696866 1.700659 1.708166 1.709584 1.470346 1.473852 1.698134 1.661332 1.504954 1.524067 1.668598 1.569342 1.396142 1.505085 1.459535 1.549951 1.475347 1.466038 1.502785 1.038360 1.038357 1.383974 1.407557 1.481081 1.517202 1.342918 1.311873 1.326212 1.180901 1.358560 1.131981 1.138366 1.530241 1.474888 1.633343 1.201865 1.261109 1.319720 1.444434 1.490996 1.086350 1.105683 1.577645 1.574751 1.332249 1.744636 1.865402 1.492345 1.456663 2.032187 1.404036 2.015739 1.335931 1.307474 1.582568 1.630404 1.888900 1.909126 1.739754 1.671399 1.588957 1.606660 1.728127 1.591083 1.711722 1.611353 1.723115 2.060194 2.076134 2.174148 1.768414 1.180116 1.164843 1.179354 1.170703 1.506652 1.342460 1.827015 1.827164 1.364695 1.668961 1.437548 1.410796 1.333897 1.218004 1.118903 1.551340 1.506286 1.152471 1.204252 1.209464 1.151921 1.653395 1.722076 1.514205 1.104661 1.104709 1.732529 1.640886 1.507389 1.627796 1.703092 1.422882 1.105898 1.235996 1.388864 1.701376 1.440707 1.346726 1.743774 1.111042 1.104859 1.382045 1.370964 1.767024 1.441223 1.440269 1.741943 1.237729 1.544166 1.179191 1.268272 1.826009 1.513125 1.353220 1.806701 1.846929 1.475945 1.342196 1.351928 1.357453 2.181744 2.109872 1.892963 1.365898 1.788545 1.546450 1.362835 1.511326 1.725672 1.492392 2.406603 1.494739 2.297944 2.185737 1.494716 1.913339 2.033614 1.451789 2.365770 2.263568 1.483424 2.036736 2.026116 1.619552 2.657938 1.565597 2.119083 2.407188 2.140754 2.267751 2.477869 2.737183 2.176178 1.851736 2.252773 2.425058 2.307132 2.511507 2.354754 1.618942 1.538378 1.940534 1.944407 2.551617 2.419262 2.227680 2.070555 3.003579 3.255402 2.600565 2.012336 2.188946 1.920023 2.074595 2.256201 2.399663 2.056552 2.476158 2.287180 2.072718 2.263484 2.731820 2.646015 2.767593 2.346039 2.235511 2.366336 2.613910 2.755742 2.794581 2.789919 2.690820 2.685503 2.967395 2.986323 2.835830 2.778834 2.944353 3.003646 2.892883 2.941750 2.922079 3.003911 2.838035 2.992275 3.010892 2.848597 2.928950 2.935806 2.743928 2.873141 2.884031 2.787512 2.886820 2.454140 2.454146 2.889302 2.643214 2.643565 2.585736 2.665813 2.787411 2.780264 2.809680 2.628300 2.631492 2.661725 2.763550 2.815920 2.684852 2.739687 2.805112 2.708972 2.704770 2.766740 2.804185 3.263300 3.172437 3.460093 3.345422 3.844987 2.910504 2.958661 3.906308 3.924049 4.142580 5.415696 5.417443 57.411461 57.411450 57.422895 57.404093 57.404094 57.409620 57.409623 57.404317 57.404281 57.403564 57.404398 57.382724 57.382714 57.387877 57.395578 57.395451 57.396345 57.396066 57.381446 57.381490 80.080612 80.073933 80.089611 80.071212 80.046131 80.054472 105.841959 105.841962 1.247763839030D+03 PT6051.600S 2018-01-25T11:28:51.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85937 0.94144 0.90116 1.14867 1.29746 1.00667 0.34410 0.46266 0.18128 1.13228 0.85937 0.94144 0.90116 1.14867 1.29741 1.00672 0.34410 0.46261 0.18133 1.15980 0.83023 0.89180 0.77903 0.88351 0.86396 1.14794 -0.03138 0.29351 0.27635 1.15980 0.83023 0.89180 0.77903 0.88351 0.86396 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85936 0.94284 0.91007 1.13848 1.30497 0.98788 0.33820 0.47094 0.19506 1.13232 0.85936 0.94284 0.91007 1.13848 1.30497 0.98788 0.33820 0.47094 0.19506 1.15988 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0.94804 0.74090 0.91660 0.12239 0.22808 0.09299 1.17439 0.81400 0.75493 0.55431 0.94804 0.74090 0.91660 0.12239 0.22808 0.09300 1.17443 0.81412 0.75548 0.53613 0.93803 0.74712 0.91253 0.10184 0.24240 0.01078 1.17443 0.81412 0.75548 0.53613 0.93803 0.74712 0.91253 0.10184 0.24240 0.01078 1.17443 0.81421 0.74795 0.60807 0.78712 0.96489 0.82659 0.09576 0.17622 0.04732 1.17443 0.81421 0.74795 0.60807 0.78712 0.96489 0.82659 0.09576 0.17622 0.04732 1.17438 0.81417 0.75110 0.52780 0.90831 0.77222 0.93630 -0.03882 0.25442 0.14901 1.17438 0.81417 0.75110 0.52780 0.90831 0.77222 0.93630 -0.03882 0.25442 0.14901 1.17441 0.81402 0.77093 0.51979 0.88867 0.73703 0.95719 0.06611 0.20975 0.22343 1.17441 0.81402 0.77093 0.51979 0.88867 0.73703 0.95719 0.06611 0.20975 0.22343 1.17422 0.81433 0.72523 0.69125 0.91895 0.93783 0.86284 0.19718 0.23675 0.12608 1.17422 0.81433 0.72523 0.69125 0.91895 0.93783 0.86284 0.19718 0.23675 0.12608 1.17442 0.81417 0.78851 0.23523 0.91786 0.78010 0.85306 0.06135 0.18987 0.04259 1.17442 0.81417 0.78851 0.23523 0.91786 0.78010 0.85306 0.06135 0.18987 0.04259 0.51700 0.23865 0.51700 0.23865 0.51305 0.22930 0.51305 0.22930 0.51599 0.25878 0.51599 0.25878 0.51454 0.27548 0.51455 0.27550 0.51454 0.27548 0.51455 0.27550 0.51578 0.25698 0.51578 0.25698 0.50869 0.22152 0.50869 0.22152 0.50831 0.25845 0.50831 0.25844 0.50752 0.28441 0.50752 0.28441 0.50831 0.25844 0.50831 0.25845 0.48161 0.17678 0.47789 0.17219 0.48161 0.17678 0.47789 0.17219 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 51 52 O O N N N N N N C 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 H H -0.280124 -0.280124 -0.121553 -0.121553 -0.165099 -0.165099 -0.603137 -0.603137 0.245017 0.245017 0.245646 0.245646 -0.356915 -0.356915 -0.346632 -0.346632 -0.232871 -0.232872 -0.242552 -0.242552 -0.248888 -0.248888 -0.361341 -0.361341 -0.684662 -0.684662 0.142844 0.142844 0.244352 0.244352 0.257654 0.257654 0.225224 0.225224 0.209978 0.209955 0.209978 0.209955 0.227234 0.227234 0.269784 0.269784 0.233236 0.233252 0.208071 0.208071 0.233251 0.233237 0.341607 0.349920 0.341607 0.349920 0.00000 -4.56890211e-07 2.93810866e-03 -1.32348603e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0075 0.0000 0.0075 -89.9699 -173.7205 -134.1942 -0.0088 -22.4288 0.0137 42.6583 -41.0923 -1.5660 -0.0088 -22.4288 0.0137 -0.0293 -200.1124 0.0378 -0.0255 -34.1436 0.0035 -0.0102 -51.4710 0.0269 -8.5735 -24720.0245 -360.5411 -3379.7154 0.2585 -408.3481 1.0140 -0.5634 1016.7075 -0.4113 -5782.2848 -4783.7829 -703.0913 0.3266 330.9772 0.2875 0 -1253.8013672 9.777E-9 2.112E-5 31.7153991,-30.5510987,-1.1643004,-0.0065335,-16.6752945,0.0101917 C01 [X(C20H24N6O2)] -0.0000005 0.0029381 -0.0000013 @ -0.000036500 0.000018459 0.000004934 0.000036492 0.000018349 -0.000004938 -0.000036055 0.000004231 -0.000062929 0.000036029 0.000004372 0.000062939 0.000028942 -0.000032214 0.000076292 -0.000028976 -0.000032212 -0.000076242 0.000024445 0.000000427 -0.000053074 -0.000024444 0.000000561 0.000053080 -0.000011011 -0.000012651 -0.000038883 0.000011040 -0.000012549 0.000038898 0.000011635 -0.000019873 0.000033042 -0.000011654 -0.000019767 -0.000033044 -0.000006365 0.000007737 0.000025156 0.000006360 0.000007717 -0.000025203 -0.000008761 -0.000005226 -0.000023273 0.000008727 -0.000005185 0.000023270 0.000010758 0.000001693 0.000002348 -0.000010787 0.000001715 -0.000002324 0.000017950 -0.000010965 -0.000026475 -0.000017893 -0.000010941 0.000026479 0.000013307 0.000000585 0.000006942 -0.000013285 0.000000602 -0.000006952 0.000004958 0.000045003 0.000025799 -0.000004907 0.000044706 -0.000025803 -0.000016471 0.000000422 -0.000008970 0.000016449 0.000000415 0.000008979 0.000014494 0.000023359 -0.000071492 -0.000014462 0.000023199 0.000071423 0.000008318 -0.000002036 -0.000005750 -0.000008329 -0.000002030 0.000005761 -0.000001154 0.000000281 -0.000002558 0.000001153 0.000000309 0.000002563 0.000004532 -0.000000594 -0.000007029 -0.000004531 -0.000000555 0.000007039 0.000005956 0.000001813 0.000002734 0.000005710 0.000001318 -0.000000396 -0.000005971 0.000001811 -0.000002751 -0.000005727 0.000001309 0.000000407 -0.000005670 -0.000000249 0.000004021 0.000005677 -0.000000205 -0.000004019 -0.000008920 -0.000016355 -0.000003312 0.000008918 -0.000016278 0.000003324 -0.000000830 -0.000004011 0.000001788 -0.000000062 0.000003155 0.000002370 0.000009525 -0.000000141 0.000004713 -0.000009514 -0.000000194 -0.000004724 0.000000058 0.000003129 -0.000002367 0.000000839 -0.000004044 -0.000001803 -0.000023455 -0.000001141 0.000008509 -0.000000851 -0.000003069 0.000006823 0.000023455 -0.000001146 -0.000008503 0.000000859 -0.000003046 -0.000006818 356.2529999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240353 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H24N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2529999999997 0 1 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18023.inp" -scrdir="/scratch/" chk=000240353-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 000240353 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 16 16 14 14 14 14 14 14 12 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 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 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 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| 0.000136 0.000044 0.035340 0.010258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.050923e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.2825594406 328 768 328 101 101 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 52 52 52 1.00e+00 60 F C20H24N6O2 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 0 0 356.2529999999997 AuxInfo=1/0/N:25,26,19,20,21,22,17,18,15,16,13,14,23,24,11,12,9,10,27,28,7,8,3,4,5,6,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2/rA:52OON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s3s11;s4s12;s19;s20;s5s7;s6s8s27;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074949 0.0413525 0.0375790 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= 23436 NPrTT= 119976 LenC2= 14999 LenP2D= 45331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.84D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1253.40389538405 -1253.54834863017 -0.144453246122 -1253.73070487558 -0.182356245411 -1253.72985037538 0.000854500207 -1253.79592009473 -0.066069719353 -1253.80085771818 -0.004937623453 -1253.80146499822 -0.000607280035 -1253.80151916099 -0.000054162772 -1253.80153247386 -0.000013312874 -1253.80135187332 0.000180600548 -1253.80135462926 -0.000002755942 -1253.80135268072 0.000001948533 -1253.80135519282 -0.000002512096 -1253.80135525826 -0.000000065439 -1253.80135525870 -0.000000000436 -1253.80135525890 -0.000000000204 -1253.80135525897 -0.000000000071 -1253.80135526 17 1.247763786399e+03 -7.379377674843e+03 2.649529973745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 510000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.90D+03 4.73D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 5.28D+02 4.92D+00. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.85D+00 1.11D-01. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.09D-03 3.32D-03. 109 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.74D-07 3.86D-05. 17 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.14D-11 2.70D-07. 2 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.53D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 752 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 738.898 -23.665 313.744 -0.003 -0.003 123.971 1285.071 13.880 596.048 -0.014 -0.012 191.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5633.400S 2018-01-25T11:52:55.000+01:00 -18.79247 -18.79247 -14.01000 -14.01000 -14.00596 -14.00596 -13.99748 -13.99747 -9.97253 -9.97243 -9.96695 -9.96695 -9.96003 -9.96003 -9.92170 -9.92170 -9.91314 -9.91314 -9.90977 -9.90977 -9.90691 -9.90691 -9.90234 -9.90234 -9.90033 -9.90033 -9.89603 -9.89603 -0.96888 -0.96888 -0.91559 -0.89790 -0.84109 -0.82722 -0.77930 -0.77744 -0.74440 -0.73792 -0.70935 -0.70917 -0.68266 -0.67846 -0.66108 -0.66031 -0.61510 -0.58444 -0.58399 -0.57574 -0.55610 -0.53116 -0.52960 -0.51453 -0.50847 -0.49806 -0.49095 -0.47791 -0.47362 -0.47062 -0.44884 -0.44880 -0.43282 -0.43282 -0.42997 -0.42963 -0.40594 -0.40156 -0.39374 -0.39260 -0.38343 -0.38054 -0.37649 -0.35906 -0.35592 -0.35504 -0.35458 -0.35335 -0.35081 -0.35034 -0.33765 -0.32691 -0.32489 -0.32485 -0.31942 -0.31226 -0.31104 -0.29670 -0.29309 -0.28736 -0.27624 -0.27618 -0.27484 -0.27457 -0.27141 -0.23404 -0.23112 -0.20265 -0.20115 -0.17978 -0.17938 -0.17415 -0.17158 -0.09143 -0.06993 -0.03292 -0.02559 -0.02306 0.01039 0.01761 0.05002 0.05053 0.07312 0.07485 0.08299 0.08342 0.09105 0.09163 0.09370 0.11393 0.11899 0.11900 0.11933 0.12057 0.12360 0.12892 0.13583 0.14012 0.14082 0.15102 0.15146 0.15654 0.15984 0.15985 0.15990 0.17356 0.17441 0.17499 0.18156 0.18157 0.18257 0.18487 0.19385 0.19506 0.19794 0.20076 0.21294 0.22349 0.23438 0.23579 0.24279 0.24843 0.25543 0.25631 0.25646 0.25938 0.26262 0.26614 0.26646 0.26648 0.28535 0.28988 0.29031 0.29485 0.29847 0.29969 0.30225 0.30895 0.31431 0.31506 0.31702 0.32012 0.32172 0.32253 0.34724 0.34874 0.35565 0.35816 0.35876 0.35917 0.35955 0.37039 0.37050 0.37219 0.37529 0.38611 0.38658 0.38732 0.38772 0.40351 0.40525 0.41270 0.41600 0.41705 0.41800 0.42329 0.43294 0.43545 0.43595 0.44036 0.44084 0.44293 0.44654 0.45684 0.45749 0.47263 0.47264 0.48510 0.48724 0.49085 0.50309 0.50643 0.51500 0.51957 0.52426 0.52871 0.54053 0.55131 0.57262 0.59117 0.59604 0.61299 0.61352 0.63294 0.63755 0.64369 0.64373 0.64451 0.65240 0.65836 0.66148 0.66675 0.67471 0.67805 0.68404 0.68865 0.69470 0.71307 0.74497 0.76757 0.78935 0.80191 0.80791 0.83116 0.83267 0.83564 0.83567 0.86163 0.86659 0.90868 0.90989 0.91881 0.92010 0.92738 0.94136 0.95096 0.95596 0.98097 0.98551 0.98795 0.99794 1.01029 1.02848 1.03037 1.04732 1.05161 1.05337 1.05951 1.06692 1.06692 1.07506 1.07641 1.07642 1.08148 1.08422 1.10653 1.11275 1.13690 1.16396 1.16646 1.17998 1.19783 1.20752 1.22098 1.27165 1.27310 1.27658 1.27759 1.30784 1.31934 1.33973 1.34284 1.38836 1.39701 1.42256 1.47455 1.47570 1.55211 1.57616 1.60279 1.79823 1.79855 22.28542 22.28648 22.34393 22.49581 22.49594 22.53214 22.53220 22.58046 22.58064 22.61759 22.62152 22.62403 22.62406 22.62916 22.67150 22.67309 22.70511 22.70571 22.78285 22.78313 31.45428 31.47804 31.51490 31.54576 31.57061 31.61009 41.56438 41.56446 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 51 52 O O N N N N N N C 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 H H -0.280063 -0.280063 -0.121537 -0.121537 -0.165064 -0.165063 -0.603111 -0.603111 0.244995 0.244995 0.245652 0.245653 -0.356695 -0.356695 -0.346670 -0.346671 -0.232906 -0.232906 -0.242718 -0.242718 -0.248857 -0.248857 -0.361546 -0.361546 -0.684565 -0.684565 0.142796 0.142796 0.244284 0.244283 0.257666 0.257666 0.225232 0.225231 0.210008 0.209985 0.210008 0.209985 0.227222 0.227222 0.269855 0.269855 0.233215 0.233231 0.208052 0.208052 0.233230 0.233216 0.341598 0.349943 0.341598 0.349943 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 N N N N N N C C C C C C C C C C C C C C C C C C C C -0.280063 -0.280063 -0.121537 -0.121537 -0.165064 -0.165063 0.088429 0.088430 0.244995 0.244995 0.245652 0.245653 -0.112412 -0.112412 -0.089005 -0.089005 -0.007675 -0.007675 0.177275 0.177275 -0.021635 -0.021635 -0.091691 -0.091692 -0.010067 -0.010066 0.142796 0.142796 0.00000 -1.43744498e-06 6.67082106e-07 2.93757924e-03 7.38897859e+02 -2.36647637e+01 3.13743889e+02 -3.26343654e-03 -3.08501524e-03 1.23971294e+02 -5.1816 -3.0244 -0.0019 -0.0016 0.0008 3.3154 8.6117 18.3491 19.8708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6117 18.3491 19.8708 30.2828 47.6035 57.4765 67.3395 67.7577 77.9029 96.4110 109.3594 111.2028 111.9029 144.2068 147.4271 158.6085 166.7830 197.5764 197.7210 210.9571 230.6945 235.4641 238.3411 243.4461 279.2274 310.3395 320.2037 324.6622 357.1384 361.3877 372.6483 386.7177 429.6286 473.3533 486.2227 495.4322 502.4529 528.5262 541.1722 547.3356 557.1531 591.7814 593.3481 595.6944 622.0717 624.8988 651.5700 666.6514 680.3832 707.4266 740.2914 743.0240 743.2631 757.3793 757.4940 763.5276 765.4113 825.7394 825.7469 830.1605 849.8976 860.3373 860.3717 895.5626 907.2223 907.8810 945.4880 945.5356 975.2568 978.5537 978.6928 987.0699 987.1834 1002.1842 1034.6340 1034.8372 1042.5979 1042.6239 1076.0833 1093.8768 1104.8956 1111.0355 1117.3498 1117.7189 1136.0584 1136.0597 1170.6331 1170.9114 1200.1173 1200.8499 1230.3501 1231.4874 1263.4264 1263.4275 1288.6365 1288.9400 1305.1281 1324.4083 1332.9428 1366.6148 1367.9740 1385.7030 1387.5331 1400.1976 1400.2474 1438.1809 1438.3291 1458.4917 1460.2650 1460.2668 1469.5252 1472.5173 1479.9352 1480.4581 1488.6435 1490.6769 1492.0779 1494.1905 1544.6042 1568.4090 1573.5848 1586.7686 1589.3033 1604.1521 1605.0815 1618.4900 2957.9194 2957.9890 2997.8112 2997.8206 3016.9684 3016.9794 3084.1993 3084.2420 3095.0006 3095.0254 3107.1687 3107.1782 3130.9562 3130.9669 3147.0966 3147.1014 3163.0261 3163.0341 3172.5017 3172.5925 3491.7842 3495.4986 3661.0167 3661.3472 4.3214 6.1124 5.1434 4.3332 4.6297 4.2102 3.6331 3.8598 3.5005 4.7599 1.8799 5.0301 2.0629 4.8830 4.8833 5.0058 4.2385 3.4769 3.4979 3.9848 1.6804 1.2399 3.9724 2.4798 3.9567 4.0967 3.7855 4.2298 4.3111 3.5734 5.7058 4.9934 5.7211 3.0682 3.3111 4.5436 6.0939 2.8378 5.5807 3.5300 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