Gaussian 09 GINC-KIMIK2034 CBGUSER 000243460 EM64L-G09RevD.01 20-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 360.23839999999973 0 1 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14533.inp" -scrdir="/scratch/" chk=000243460.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 000243460 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 27 9 21 10 22 27 28 7 23 8 24 27 49 28 50 11 13 12 14 15 23 16 24 17 29 18 30 19 31 20 32 19 33 20 34 35 36 25 37 38 26 39 40 41 42 43 44 45 46 47 48 28 1.373 1.4665 1.373 1.4665 1.2097 1.2097 1.3795 1.3069 1.3795 1.3069 1.3973 1.0353 1.3973 1.0353 1.423 1.3997 1.423 1.3997 1.4015 1.4684 1.4015 1.4684 1.3989 1.0841 1.3989 1.0841 1.3992 1.0957 1.3992 1.0957 1.396 1.0905 1.396 1.0905 1.0878 1.0878 1.5152 1.1034 1.1034 1.5152 1.1034 1.1034 1.1059 1.1059 1.0992 1.0964 1.0992 1.0992 1.0992 1.0964 1.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 8 5 5 27 6 6 28 1 1 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 25 25 37 2 2 2 26 26 39 5 5 11 6 6 12 21 21 21 43 43 44 22 22 22 46 46 47 3 3 7 4 4 8 1 2 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 20 20 20 21 21 21 21 21 21 22 22 22 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 21 22 23 24 27 49 49 28 50 50 11 13 13 12 14 14 15 23 23 16 24 24 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 25 37 38 37 38 38 26 39 40 39 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 27 118.5135 118.513 118.3204 118.3207 118.4486 122.0887 119.4627 118.4485 122.0888 119.4627 113.5563 124.8684 121.5753 113.5564 124.8682 121.5754 117.9701 119.1601 122.8699 117.97 119.1601 122.8699 118.7637 121.543 119.6933 118.7637 121.5429 119.6934 120.8129 119.196 119.9911 120.8129 119.196 119.9911 120.7407 119.3305 119.9288 120.7407 119.3305 119.9288 120.1373 119.6646 120.198 120.1373 119.6647 120.198 102.9918 108.2755 108.2757 112.9368 112.9363 110.9278 102.9917 108.2753 108.2756 112.9369 112.9365 110.9279 119.1232 126.2161 114.6606 119.1234 126.2161 114.6606 111.3954 111.3289 111.3958 107.9479 106.6124 107.948 111.3955 111.3957 111.3288 106.6123 107.9479 107.948 127.669 121.7666 110.5644 127.6695 121.7664 110.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 10 10 10 23 23 7 7 24 24 8 8 5 5 49 49 6 6 50 50 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 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 3 3 7 7 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 9 9 21 21 21 10 10 22 22 22 7 7 23 23 8 8 24 24 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 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 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 37 38 12 14 26 39 40 27 49 11 41 28 50 12 42 3 28 3 28 4 27 4 27 15 23 15 23 17 29 17 29 16 24 16 24 18 30 18 30 19 31 19 31 5 41 5 41 20 32 20 32 6 42 6 42 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 4 8 4 8 179.9935 -0.0079 -179.9976 -60.17 60.1753 179.9948 -0.0065 -179.9982 -60.1706 60.1746 179.9811 -0.0253 -179.999 0.0029 179.9822 -0.0228 -179.9999 0.0031 -0.0054 179.9966 -179.9992 0.0028 -0.0046 179.9978 -179.9997 0.0026 179.998 -0.0011 -0.0007 -179.9998 -179.998 0.0017 0.0005 -179.9998 179.9982 -0.0009 -0.0006 -179.9997 -179.9982 0.0016 0.0004 -179.9997 0.0003 179.9998 179.9993 -0.0012 -179.972 0.0263 0.029 -179.9727 0.0001 179.9997 179.9992 -0.0012 -179.9709 0.0265 0.03 -179.9726 0.0002 -179.9997 -179.9996 0.0006 0.0002 -179.9997 -179.9996 0.0004 0.0004 -179.9996 -179.9991 0.0009 0.0005 -179.9996 -179.9991 0.0008 -0.0006 179.9994 179.9993 -0.0007 -0.0007 179.9995 179.9993 -0.0006 -59.4448 -179.9941 59.4561 -176.0018 63.4489 -57.1008 57.1121 -63.4372 176.013 -59.4467 59.4542 -179.9961 -176.0035 -57.1026 63.4471 57.1101 176.0111 -63.4393 -179.994 0.0038 0.0041 -179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 300 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= 14217 LenP2D= 43206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.41D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00565 0.00566 0.00811 0.00813 0.01045 0.01183 0.01185 0.01566 0.01567 0.01628 0.01685 0.01704 0.01704 0.01723 0.01737 0.01812 0.01815 0.01907 0.01907 0.01983 0.01984 0.02039 0.02048 0.02084 0.02084 0.02091 0.02091 0.02098 0.02098 0.02116 0.02116 0.02117 0.02117 0.02127 0.02127 0.02907 0.02924 0.03616 0.05459 0.05460 0.05548 0.05702 0.05758 0.05762 0.05794 0.05794 0.10890 0.11020 0.13476 0.13482 0.14038 0.14709 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16035 0.16085 0.16296 0.20571 0.20990 0.21965 0.22000 0.22000 0.22000 0.22017 0.22169 0.22487 0.22572 0.22974 0.23924 0.24477 0.24857 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25082 0.25685 0.27114 0.29858 0.30838 0.31072 0.33042 0.33066 0.33305 0.33305 0.33305 0.33322 0.33767 0.33767 0.33767 0.33824 0.34076 0.34085 0.34155 0.34166 0.34575 0.34751 0.34779 0.35066 0.35068 0.35500 0.35546 0.35927 0.36166 0.36719 0.40114 0.40337 0.41645 0.41985 0.42012 0.42356 0.42999 0.44188 0.44999 0.45575 0.45657 0.45719 0.46036 0.46068 0.46145 0.46513 0.49195 0.49612 0.50398 0.51239 0.63367 0.65321 0.80340 1.00112 RFO step: Lambda=-1.11611013D-07. 1 2 3 0.00124580 0.00000126 0.00000000 0.00000016 0.00000003 0.00000003 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 A82 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 2.65038 2.79371 2.65038 2.79371 2.39349 2.39349 2.61719 2.49696 2.61719 2.49696 2.60602 1.96093 2.60602 1.96093 2.70664 2.67559 2.70664 2.67559 2.68710 2.76532 2.68710 2.76532 2.66852 2.06597 2.66852 2.06597 2.65920 2.06859 2.65920 2.06859 2.67522 2.07058 2.67522 2.07058 2.06847 2.06847 2.88357 2.09576 2.09575 2.88357 2.09575 2.09576 2.08731 2.08731 2.08484 2.08834 2.08485 2.08485 2.08484 2.08834 2.92151 2.06674 2.06674 2.02081 2.02081 2.12731 2.14686 2.00902 2.12731 2.14686 2.00902 2.02075 2.16058 2.10185 2.02075 2.16058 2.10185 2.06979 2.08847 2.12493 2.06979 2.08847 2.12493 2.08894 2.10911 2.08513 2.08894 2.10911 2.08513 2.11322 2.05249 2.11748 2.11322 2.05249 2.11748 2.10507 2.08163 2.09648 2.10507 2.08163 2.09648 2.08751 2.09744 2.09824 2.08751 2.09744 2.09824 1.86455 1.90629 1.90617 1.94387 1.94398 1.89829 1.86455 1.90617 1.90629 1.94398 1.94386 1.89829 2.10157 2.14398 2.03763 2.10157 2.14398 2.03763 1.93319 1.91909 1.93314 1.89229 1.89283 1.89223 1.93314 1.93319 1.91909 1.89283 1.89223 1.89229 2.23083 2.13469 1.91767 2.23083 2.13469 1.91767 -3.14056 0.00084 3.14023 -1.03843 1.03564 3.14048 -0.00094 -3.14014 -1.03555 1.03852 3.14132 -0.00048 3.14153 -0.00010 -3.14122 0.00044 -3.14151 0.00013 0.00048 3.14093 -3.14092 -0.00047 -0.00052 -3.14083 3.14102 0.00070 3.14139 -0.00016 -0.00002 -3.14158 -3.14141 0.00010 -0.00001 3.14150 -3.14139 0.00017 0.00003 3.14159 3.14141 -0.00011 0.00001 -3.14151 0.00004 -3.14154 -3.14159 0.00001 3.14079 -0.00077 -0.00077 3.14086 -0.00004 3.14154 3.14159 -0.00002 -3.14069 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0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00006 -0.00008 -0.00011 -0.00013 0.00006 0.00002 0.00000 0.00006 0.00001 0.00004 -0.00001 -0.00006 -0.00003 0.00012 0.00007 0.00010 -0.00006 0.00003 -0.00016 -0.00007 -0.00002 -0.00007 -0.00002 -0.00007 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00006 -0.00004 -0.00002 -0.00007 -0.00005 -0.00005 0.00005 0.00008 0.00003 -0.00009 0.00013 -0.00008 0.00000 0.00003 -0.00001 0.00009 0.00000 -0.00052 0.00068 -0.00072 0.00047 0.00058 -0.00076 0.00062 -0.00072 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00006 -0.00007 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00007 0.00007 -0.00113 0.00012 -0.00224 -0.00099 2.65036 2.79365 2.65036 2.79365 2.39349 2.39349 2.61719 2.49694 2.61719 2.49694 2.60603 1.96093 2.60603 1.96093 2.70665 2.67559 2.70665 2.67559 2.68708 2.76532 2.68708 2.76532 2.66852 2.06599 2.66852 2.06599 2.65920 2.06860 2.65920 2.06860 2.67524 2.07057 2.67524 2.07057 2.06847 2.06847 2.88360 2.09577 2.09576 2.88360 2.09576 2.09577 2.08731 2.08731 2.08485 2.08834 2.08485 2.08485 2.08485 2.08834 2.92151 2.06670 2.06670 2.02078 2.02078 2.12734 2.14686 2.00898 2.12734 2.14686 2.00898 2.02083 2.16051 2.10185 2.02083 2.16051 2.10185 2.06979 2.08848 2.12492 2.06979 2.08848 2.12492 2.08894 2.10907 2.08517 2.08894 2.10907 2.08517 2.11321 2.05249 2.11748 2.11321 2.05249 2.11748 2.10506 2.08164 2.09649 2.10506 2.08164 2.09649 2.08752 2.09742 2.09824 2.08752 2.09742 2.09824 1.86458 1.90631 1.90619 1.94386 1.94398 1.89823 1.86458 1.90619 1.90632 1.94398 1.94385 1.89823 2.10158 2.14398 2.03762 2.10158 2.14398 2.03762 1.93319 1.91906 1.93313 1.89230 1.89283 1.89225 1.93313 1.93319 1.91906 1.89283 1.89225 1.89230 2.23084 2.13471 1.91764 2.23084 2.13471 1.91764 -3.14051 0.00091 3.14019 -1.03845 1.03557 3.14043 -0.00099 -3.14009 -1.03547 1.03855 3.14123 -0.00035 3.14145 -0.00011 -3.14119 0.00042 -3.14142 0.00013 -0.00004 -3.14158 3.14154 0.00001 0.00006 3.14159 -3.14155 -0.00002 3.14141 -0.00015 -0.00002 -3.14158 -3.14143 0.00010 -0.00001 3.14151 -3.14140 0.00016 0.00003 3.14159 3.14142 -0.00011 0.00001 -3.14151 0.00003 -3.14154 3.14159 0.00001 3.14083 -0.00080 -0.00072 3.14083 -0.00003 3.14154 3.14159 -0.00002 -3.14074 0.00090 0.00082 -3.14073 0.00003 3.14157 -3.14149 0.00004 -0.00003 -3.14157 3.14149 -0.00005 -0.00001 -3.14158 3.14156 -0.00001 0.00001 3.14159 -3.14156 0.00001 -0.00002 3.14155 -3.14155 0.00002 0.00003 -3.14155 3.14156 -0.00002 -1.05094 3.14110 1.05006 -3.13133 1.06071 -1.03033 1.02936 -1.06179 3.13036 -1.05003 1.05097 -3.14107 -3.13033 -1.02933 1.06182 1.03035 3.13136 -1.06068 3.14148 -0.00005 -0.00016 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.005485 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.653831e-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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 27 9 21 10 22 27 28 7 23 8 24 27 49 28 50 11 13 12 14 15 23 16 24 17 29 18 30 19 31 20 32 19 33 20 34 35 36 25 37 38 26 39 40 41 42 43 44 45 46 47 48 28 1.4025 1.4784 1.4025 1.4784 1.2666 1.2666 1.385 1.3213 1.385 1.3213 1.379 1.0377 1.379 1.0377 1.4323 1.4159 1.4323 1.4159 1.422 1.4633 1.422 1.4633 1.4121 1.0933 1.4121 1.0933 1.4072 1.0947 1.4072 1.0947 1.4157 1.0957 1.4157 1.0957 1.0946 1.0946 1.5259 1.109 1.109 1.5259 1.109 1.109 1.1046 1.1046 1.1032 1.1051 1.1033 1.1033 1.1032 1.1051 1.546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 8 5 5 27 6 6 28 1 1 11 2 2 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 25 25 37 2 2 2 26 26 39 5 5 11 6 6 12 21 21 21 43 43 44 22 22 22 46 46 47 3 3 7 4 4 8 1 2 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 20 20 20 21 21 21 21 21 21 22 22 22 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 21 22 23 24 27 49 49 28 50 50 11 13 13 12 14 14 15 23 23 16 24 24 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 25 37 38 37 38 38 26 39 40 39 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 27 118.4153 118.4153 115.7841 115.7841 121.8856 123.0059 115.1084 121.8857 123.0059 115.1084 115.7807 123.7921 120.4272 115.7807 123.7921 120.4272 118.5899 119.6605 121.7495 118.59 119.6605 121.7495 119.6872 120.8434 119.4694 119.6872 120.8434 119.4694 121.0785 117.5988 121.3227 121.0785 117.5988 121.3227 120.6115 119.2688 120.1197 120.6115 119.2688 120.1197 119.6056 120.1742 120.2201 119.6056 120.1742 120.2201 106.8308 109.2224 109.2153 111.3753 111.382 108.7643 106.8308 109.2152 109.2225 111.3821 111.3752 108.7643 120.4113 122.8411 116.7476 120.4113 122.8411 116.7476 110.7638 109.9557 110.7607 108.42 108.4512 108.417 110.7606 110.7639 109.9557 108.4512 108.4169 108.4201 127.8171 122.3087 109.8741 127.8171 122.3087 109.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 10 10 10 23 23 7 7 24 24 8 8 5 5 49 49 6 6 50 50 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 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 3 3 7 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 9 9 21 21 21 10 10 22 22 22 7 7 23 23 8 8 24 24 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 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 11 13 25 37 38 12 14 26 39 40 27 49 11 41 28 50 12 42 3 28 3 28 4 27 4 27 15 23 15 23 17 29 17 29 16 24 16 24 18 30 18 30 19 31 19 31 5 41 5 41 20 32 20 32 6 42 6 42 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 4 8 4 -179.9411 0.0483 179.9219 -59.4978 59.3375 179.9361 -0.0537 -179.9169 -59.3324 59.5029 179.9846 -0.0273 179.9964 -0.0059 -179.9787 0.025 -179.9951 0.0073 0.0274 -180.0378 180.0384 -0.0268 -0.0296 180.0437 -180.033 0.0402 179.9886 -0.0094 -0.0013 -179.9993 -179.9898 0.0058 -0.0008 179.9947 -179.9885 0.0098 0.0017 180.0 179.9896 -0.0061 0.0003 -179.9954 0.0021 -179.9972 180.0001 0.0008 179.9539 -0.044 -0.0441 179.958 -0.0022 179.997 179.9996 -0.0013 -179.9484 0.0492 0.0498 -179.9525 0.002 179.9984 -179.9936 0.0028 -0.0019 -179.9985 179.9939 -0.0027 -0.0009 -179.9997 179.9984 -0.0004 0.0007 179.9996 -179.9985 0.0005 -0.0012 179.9976 -179.9975 0.0012 0.0014 -179.9976 179.998 -0.001 -60.2135 179.9729 60.165 -179.4082 60.7782 -59.0297 58.9763 -60.8373 179.3548 -60.1634 60.2151 -179.9711 -179.3532 -58.9747 60.8391 59.0313 179.4098 -60.7764 180.0582 -0.0102 0.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 360.23839999999973 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.244988 0.000000 6.793239 6.908449 0.000000 6.908432 6.793250 3.509947 0.000000 3.994133 9.498013 2.805345 4.091490 0.000000 9.498001 3.994138 4.091491 2.805351 6.074604 0.000000 4.810984 8.440912 2.341298 2.712537 1.379490 4.819449 0.000000 8.440899 4.810996 2.712535 2.341301 4.819446 1.379492 3.655042 0.000000 1.373037 13.167447 6.426205 7.239860 3.675943 9.617158 4.800184 8.437401 0.000000 13.167441 1.373035 7.239872 6.426213 9.617165 3.675947 8.437410 4.800194 13.232684 0.000000 2.339169 11.873860 5.056311 6.272067 2.394204 8.453607 3.660154 7.213056 1.422964 12.011348 0.000000 11.873853 2.339169 6.272077 5.056319 8.453613 2.394209 7.213065 3.660164 12.011347 1.422963 10.839311 0.000000 2.457970 14.334846 7.488357 8.596435 4.855708 10.894350 6.079692 9.671160 1.399658 14.470916 2.463658 13.284961 0.000000 14.334838 2.457964 8.596445 7.488364 10.894356 4.855713 9.671169 6.079701 14.470914 1.399657 13.284961 2.463658 15.736229 0.000000 3.625460 11.908712 5.001541 6.956347 2.865356 8.802640 4.244845 7.477116 2.420702 12.204041 1.401523 11.136763 2.813545 13.533102 0.000000 11.908702 3.625459 6.956356 5.001548 8.802646 2.865364 7.477124 4.244855 12.204037 2.420702 11.136762 1.401524 13.533100 2.813545 11.597104 0.000000 3.701739 14.326427 7.417985 9.075660 5.075892 11.131936 6.418231 9.834644 2.408420 14.594037 2.817952 13.492178 1.398940 15.908860 2.422332 13.878512 0.000000 14.326417 3.701734 9.075669 7.417993 11.131942 5.075898 9.834652 6.418241 14.594033 2.408419 13.492177 2.817952 15.908858 1.398941 13.878512 2.422332 16.200888 0.000000 4.154876 13.180412 6.297205 8.353216 4.263411 10.175702 5.642742 8.838001 2.786148 13.529991 2.435328 12.493430 2.429458 14.872239 1.399151 12.983068 1.395984 15.249816 0.000000 13.180402 4.154873 8.353225 6.297212 10.175707 4.263419 8.838009 5.642752 13.529987 2.786147 12.493428 2.435329 14.872236 2.429458 12.983067 1.399151 15.249815 1.395984 14.371587 0.000000 1.466472 14.612334 8.249815 8.127497 5.456043 10.799901 6.210292 9.801416 2.440931 14.475833 3.701687 13.152899 2.876676 15.604329 4.858924 13.099357 4.274045 15.521688 5.090437 14.328802 0.000000 14.612340 1.466471 8.127522 8.249826 10.799919 5.456048 9.801435 6.210307 14.475846 2.440921 13.152915 3.701681 15.604346 2.876656 13.099376 4.858915 15.521708 4.274026 14.328824 5.090423 15.997255 0.000000 2.687305 10.701318 4.108326 4.827666 1.306868 7.125123 2.306818 5.948370 2.493476 10.740552 1.468445 9.519134 3.790673 11.977903 2.520823 9.742523 4.285730 12.119892 3.798369 11.084608 4.149466 12.031753 0.000000 10.701311 2.687307 4.827674 4.108333 7.125127 1.306870 5.948377 2.306826 10.740550 2.493478 9.519133 1.468448 11.977903 3.790675 9.742523 2.520827 12.119892 4.285733 11.084609 3.798373 12.031740 4.149468 8.249231 0.000000 2.333509 14.502396 8.566249 7.799293 5.889497 10.574216 6.334071 9.726714 3.641681 14.224624 4.648536 12.852481 4.341261 15.264917 5.958866 12.640732 5.725343 15.050069 6.410518 13.792255 1.515154 15.928287 4.645404 11.853057 0.000000 14.502419 2.333506 7.799332 8.566272 10.574249 5.889509 9.726746 6.334095 14.224655 3.641675 12.852513 4.648535 15.264951 4.341243 12.640768 5.958864 15.050106 5.725327 13.792293 6.410508 15.928306 1.515153 11.853086 4.645413 16.003139 0.000000 6.172248 7.131011 1.209667 2.435087 2.385790 3.740521 1.397321 2.441360 6.038620 7.233265 4.779460 6.093865 7.241498 8.521048 5.062977 6.545668 7.398720 8.816259 6.441075 7.938319 7.589543 8.460973 3.572482 4.742928 7.729103 8.339325 0.000000 7.130999 6.172257 2.435090 1.209666 3.740522 2.385789 2.441364 1.397320 7.233258 6.038626 6.093860 4.779465 8.521043 7.241503 6.545663 5.062981 8.816254 7.398724 7.938315 6.441079 8.460956 7.589556 4.742924 3.572487 8.339294 7.729128 1.570405 0.000000 2.759209 15.312305 8.506671 9.389419 5.814606 11.790064 6.972343 10.603343 2.173016 15.401134 3.452233 14.184229 1.084126 16.643439 3.897576 14.367331 2.152883 16.761992 3.406828 15.685333 2.584365 16.602482 4.665546 12.908234 4.097464 16.298055 8.192676 9.406274 0.000000 15.312297 2.759201 9.389429 8.506678 11.790069 5.814609 10.603351 6.972351 15.401132 2.173013 14.184229 3.452231 16.643439 1.084126 14.367333 3.897576 16.761993 2.152885 15.685335 3.406829 16.602466 2.584340 12.908234 4.665546 16.298021 4.097438 9.406278 8.192680 17.570710 0.000000 4.496804 11.017363 4.151625 6.543116 2.557008 8.111758 3.868873 6.752774 3.417001 11.391430 2.159371 10.390911 3.909202 12.744458 1.095668 10.951461 3.414650 13.170540 2.165803 12.347839 5.821783 12.163544 2.746951 8.964805 6.806350 11.645292 4.418373 5.966540 4.993205 13.539624 0.000000 11.017352 4.496805 6.543124 4.151632 8.111764 2.557016 6.752783 3.868884 11.391426 3.417001 10.390909 2.159373 12.744455 3.909202 10.951460 1.095668 13.170539 3.414649 12.347839 2.165803 12.163523 5.821776 8.964805 2.746956 11.645255 6.806351 5.966544 4.418377 13.539622 4.993205 10.381577 0.000000 4.601697 15.307100 8.405601 10.162356 6.145565 12.184015 7.496834 10.874046 3.396611 15.613550 3.908477 14.533997 2.154278 16.939347 3.409938 14.946124 1.090534 17.257260 2.158038 16.321214 4.933103 16.473886 5.376238 13.148721 6.435389 15.950067 8.445360 9.883158 2.470180 17.777262 4.313562 14.249548 0.000000 15.307090 4.601692 10.162366 8.405608 12.184021 6.145572 10.874055 7.496845 15.613547 3.396610 14.533996 3.908478 16.939346 2.154278 14.946125 3.409938 17.257260 1.090535 16.321215 2.158039 16.473866 4.933082 13.148721 5.376241 15.950029 6.435369 9.883163 8.445364 17.777261 2.470183 14.249550 4.313562 18.317637 0.000000 5.242247 13.344036 6.574540 8.986913 4.920347 10.586308 6.283895 9.220717 3.873966 13.797603 3.416040 12.841552 3.414194 15.165329 2.155815 13.432361 2.158652 15.633428 1.087818 14.829611 6.157784 14.417616 4.673962 11.402123 7.495081 13.773309 6.903560 8.450049 4.302308 15.927478 2.485226 12.866299 2.487245 16.715591 0.000000 13.344025 5.242244 8.986921 6.574547 10.586314 4.920355 9.220726 6.283905 13.797598 3.873965 12.841550 3.416041 15.165326 3.414194 13.432360 2.155815 15.633426 2.158652 14.829610 1.087818 14.417593 6.157769 11.402123 4.673966 13.773269 7.495071 8.450053 6.903564 15.927475 4.302309 12.866299 2.485226 16.715589 2.487244 15.351185 0.000000 2.093557 15.148167 8.709574 8.742931 5.927471 11.377641 6.755210 10.352884 2.717819 15.043302 4.029871 13.734695 2.822340 16.185925 5.044555 13.708973 4.160260 16.126457 5.100480 14.946347 1.103437 16.518847 4.644127 12.593393 2.194624 16.412422 8.109077 9.033907 2.350525 17.174824 6.046677 12.785304 4.692900 17.084509 6.123991 15.048710 0.000000 2.093560 15.148551 8.709898 8.743183 5.927777 11.377968 6.755494 10.353211 2.717860 15.043647 4.029964 13.734991 2.822315 16.186268 5.044639 13.709212 4.160258 16.126752 5.100524 14.946588 1.103438 16.519284 4.644246 12.593688 2.194619 16.412886 8.109388 9.034206 2.350412 17.175198 6.046782 12.785492 4.692870 17.084804 6.124032 15.048909 1.817956 0.000000 15.148173 2.093554 8.742962 8.709580 11.377658 5.927480 10.352901 6.755228 15.043316 2.717810 13.734710 4.029869 16.185942 2.822315 13.708992 5.044549 16.126478 4.160237 14.946368 5.100465 16.518846 1.103437 12.593404 4.644136 16.412400 2.194625 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1.093264 14.402391 3.923089 16.801167 2.169863 15.740138 3.441384 16.579272 2.574570 12.862665 4.689028 16.380791 4.091085 9.341380 8.244062 17.551688 0.000000 4.558957 11.032540 4.351376 6.564505 2.533030 8.223298 3.869388 6.856129 3.434875 11.426876 2.159266 10.473231 3.924301 12.804961 1.094652 11.095989 3.442434 13.290481 2.186322 12.502593 5.880736 12.182654 2.713000 9.031856 6.960561 11.752327 4.523380 6.022012 5.017527 13.578871 0.000000 11.032550 4.558957 6.564504 4.351379 8.223301 2.533031 6.856133 3.869388 11.426883 3.434875 10.473236 2.159266 12.804968 3.924302 11.095991 1.094652 13.290486 3.442434 12.502595 2.186322 12.182667 5.880737 9.031862 2.713000 11.752344 6.960560 6.022013 4.523381 13.578880 5.017527 10.538553 0.000000 4.648968 15.348341 8.634938 10.106856 6.187088 12.265493 7.528677 10.953592 3.434432 15.660780 3.936317 14.613005 2.169697 17.010088 3.434168 15.073462 1.095701 17.377290 2.182069 16.462592 4.953077 16.527267 5.399497 13.208471 6.476731 16.102855 8.557875 9.908171 2.485661 17.834413 4.353923 14.380125 0.000000 15.348350 4.648967 10.106854 8.634940 12.265493 6.187088 10.953593 7.528677 15.660784 3.434432 14.613007 3.936317 17.010091 2.169697 15.073460 3.434168 17.377290 1.095701 16.462590 2.182069 16.527279 4.953078 13.208474 5.399497 16.102872 6.476731 9.908171 8.557876 17.834419 2.485662 14.380121 4.353923 18.450693 0.000000 5.329050 13.418127 6.818266 9.026758 4.949379 10.746461 6.326390 9.375466 3.928834 13.888125 3.453547 12.975666 3.447235 15.278339 2.174098 13.621177 2.182224 15.800919 1.094587 15.027994 6.225348 14.497897 4.692426 11.526484 7.625085 13.941611 7.049741 8.542287 4.342303 16.020287 2.526451 13.062239 2.516430 16.892484 0.000000 13.418138 5.329050 9.026757 6.818269 10.746465 4.949379 9.375469 6.326391 13.888133 3.928834 12.975672 3.453547 15.278347 3.447235 13.621179 2.174098 15.800924 2.182224 15.027997 1.094587 14.497912 6.225348 11.526490 4.692426 13.941631 7.625085 8.542288 7.049742 16.020297 4.342303 13.062238 2.526451 16.892488 2.516430 15.586820 0.000000 2.120171 15.125506 8.901692 8.577520 6.040784 11.328299 6.824498 10.304739 2.758908 15.017905 4.093663 13.724897 2.838619 16.189077 5.112614 13.746365 4.185324 16.178671 5.158699 15.008811 1.109029 16.508850 4.741797 12.539156 2.189059 16.508922 8.182699 8.975179 2.331915 17.172602 6.107816 12.827310 4.699605 17.159167 6.183869 15.150851 0.000000 2.120075 15.125114 8.899951 8.577236 6.039407 11.327826 6.823554 10.304015 2.757666 15.017584 4.092236 13.724525 2.836952 16.188886 5.110735 13.746105 4.183314 16.178568 5.156590 15.008686 1.109022 16.508664 4.740854 12.538605 2.189138 16.508847 8.181407 8.974578 2.330602 17.172443 6.105934 12.827019 4.697594 17.159150 6.181638 15.150805 1.803096 0.000000 15.124402 2.120074 8.577461 8.899849 11.327570 6.039345 10.303754 6.823507 15.017010 2.757629 13.724100 4.092188 16.188326 2.836916 13.745847 5.110675 16.178149 4.183265 15.008419 5.156530 16.507829 1.109021 12.538176 4.740815 16.507896 2.189139 8.974541 8.181332 17.171792 2.330595 12.826907 6.105871 17.158734 4.697551 15.150659 6.181575 17.009386 17.104528 0.000000 15.126215 2.120172 8.577289 8.901793 11.328545 6.040845 10.304995 6.824543 15.018468 2.758946 13.725308 4.093713 16.189623 2.838657 13.746602 5.112675 16.179068 4.185375 15.009053 5.158761 16.509688 1.109029 12.539576 4.741836 16.509887 2.189058 8.975212 8.182771 17.173241 2.331924 12.827397 6.107880 17.159560 4.699651 15.150968 6.183935 17.106502 17.011050 1.803096 0.000000 2.346917 10.848157 4.793414 4.442953 2.132827 7.083742 2.542871 6.016805 2.681709 10.764285 2.194612 9.498641 4.094375 11.970498 3.486749 9.635940 4.891889 12.051814 4.657040 10.958848 3.732739 12.237495 1.104555 8.270686 4.053805 12.280992 3.921748 4.694138 4.791654 12.934099 3.803615 8.791082 5.967123 13.070101 5.621516 11.229119 4.344876 4.344829 12.791313 12.793177 0.000000 10.848159 2.346916 4.442950 4.793414 7.083739 2.132827 6.016804 2.542870 10.764283 2.681709 9.498638 2.194612 11.970495 4.094375 9.635934 3.486749 12.051809 4.891888 10.958841 4.657039 12.237500 3.732738 8.270684 1.104555 12.281001 4.053804 4.694137 3.921748 12.934098 4.791653 8.791074 3.803615 13.070095 5.967123 11.229110 5.621516 12.792619 12.791877 4.344826 4.344878 8.511167 0.000000 2.667527 14.109151 8.563987 7.235762 5.963752 10.106818 6.236343 9.314594 4.004030 13.784786 4.897235 12.411531 4.814106 14.828106 6.247586 12.205029 6.177643 14.628839 6.794567 13.364317 2.176978 15.554637 4.769991 11.395593 1.103249 15.780913 7.570032 7.943117 4.637652 15.866214 7.013584 11.204665 6.921033 15.541016 7.880566 13.363243 3.106379 2.534027 16.095414 15.996834 3.881102 11.847647 0.000000 3.384570 15.626562 9.946391 8.731557 7.224982 11.618183 7.633577 10.809755 4.605466 15.307035 5.784571 13.929590 5.024070 16.348386 7.040768 13.707319 6.432663 16.132325 7.322431 14.853304 2.168118 17.071705 5.950192 12.910217 1.105103 17.276834 8.995955 9.430906 4.503895 17.390229 7.939236 12.695408 6.977861 17.035195 8.391926 14.823105 2.534119 2.534597 17.564575 17.566638 5.157705 13.352612 1.791340 0.000000 2.667079 14.108671 8.564899 7.235203 5.964293 10.106452 6.236469 9.314484 4.004411 13.784251 4.897775 12.411062 4.814837 14.827446 6.248521 12.204471 6.178711 14.628112 6.795714 13.363630 2.176942 15.553936 4.770114 11.395300 1.103254 15.780090 7.570516 7.942883 4.638262 15.865512 7.014545 11.204159 6.922214 15.540208 7.881867 13.362501 2.534220 3.106404 15.994100 16.096687 3.880289 11.847540 1.790192 1.791310 0.000000 14.109391 2.667065 7.234904 8.564974 10.106694 5.964328 9.314733 6.236490 13.784826 4.004423 12.411481 4.897797 14.828004 4.814852 12.204705 6.248552 14.628516 6.178738 13.363870 6.795747 15.554782 2.176941 11.395725 4.770127 15.781056 1.103254 7.942890 7.570564 15.866165 4.638266 11.204228 7.014580 15.540607 6.922240 13.362605 7.881905 16.096565 15.995908 3.106404 2.534227 11.848104 3.880265 15.337384 16.872765 15.440690 0.000000 14.108411 2.667541 7.236054 8.563906 10.106556 5.963713 9.314330 6.236317 13.784185 4.004018 12.411086 4.897212 14.827518 4.814092 12.204762 6.247553 14.628400 6.177617 13.364040 6.794533 15.553775 2.176979 11.395144 4.769975 15.779943 1.103249 7.943101 7.569977 15.865532 4.637649 11.204560 7.013547 15.540579 6.921007 13.363099 7.880527 15.995008 16.095518 2.534020 3.106379 11.847063 3.881123 15.440392 16.871587 15.335439 1.790192 0.000000 15.626552 3.384570 8.731553 9.946389 11.618173 7.224980 10.809748 7.633574 15.307022 4.605466 13.929577 5.784570 16.348370 5.024071 13.707302 7.040767 16.132307 6.432664 14.853285 7.322432 17.071698 2.168118 12.910206 5.950191 17.276833 1.105103 9.430901 8.995952 17.390215 4.503896 12.695390 7.939236 17.035175 6.977862 14.823083 8.391926 17.565599 17.565597 2.534610 2.534106 13.352602 5.157703 16.872627 18.367037 16.871727 1.791309 1.791341 0.000000 4.656363 8.605231 3.240882 2.180476 2.135551 4.765387 1.037678 3.759322 4.906727 8.457338 4.007504 7.177853 6.283432 9.649681 4.878423 7.331498 6.848000 9.737701 6.254761 8.671992 5.979589 10.023739 2.545107 5.973932 6.006899 10.184031 2.047677 2.400668 7.071245 10.620241 4.663915 6.522241 7.943697 10.764427 7.018658 8.998561 6.595803 6.595568 10.561148 10.562999 2.322991 6.291648 5.646949 7.092827 5.646308 9.802644 9.801625 11.275058 0.000000 8.605232 4.656361 2.180474 3.240882 4.765385 2.135551 3.759321 1.037678 8.457337 4.906726 7.177851 4.007503 9.649679 6.283431 7.331494 4.878423 9.737698 6.847999 8.671987 6.254761 10.023742 5.979587 5.973931 2.545106 10.184037 6.006896 2.400668 2.047677 10.620240 7.071244 6.522235 4.663915 10.764423 7.943696 8.998555 7.018658 10.562586 10.561565 6.595541 6.595827 6.291648 2.322990 9.802049 11.275066 9.802236 5.646306 5.646944 7.092823 4.185961 0.000000 0.4041352 0.0411042 0.0373453 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= 283 284 284 284 284 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 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= 14145 LenP2D= 42964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.82D-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= 287 288 288 288 288 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1292.97415146992 -1292.78107720864 0.193074261286 -1293.38337477700 -0.602297568368 -1293.47950438927 -0.096129612269 -1293.50107833493 -0.021573945654 -1293.50877703304 -0.007698698116 -1293.50922973744 -0.000452704393 -1293.50926459368 -0.000034856248 -1293.50927452842 -0.000009934734 -1293.50923823477 0.000036293648 -1293.50924161444 -0.000003379675 -1293.50923899704 0.000002617408 -1293.50924219579 -0.000003198750 -1293.50924229848 -0.000000102693 -1293.50924229957 -0.000000001095 -1293.50924229972 -0.000000000147 -1293.50924229974 -0.000000000023 -1293.50924230 17 1.288513397637e+03 -7.504549909919e+03 2.679781153910e+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. 1.12147004e-05 1.28672974e-04 1.30225590e-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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001613951 -0.000100909 0.011756847 -0.001614472 0.000108205 -0.011757381 -0.001848154 0.000689741 -0.075688808 0.001848924 -0.000693274 0.075690031 0.005817594 0.000062716 -0.006470913 -0.005816552 -0.000075557 0.006469967 0.001668166 0.000024702 -0.002067372 -0.001665129 -0.000018441 0.002068075 0.008067400 0.000061981 -0.005641883 -0.008068631 -0.000074631 0.005642174 0.005266007 -0.000031154 0.003717326 -0.005267752 0.000030093 -0.003715974 -0.003529823 -0.000031985 0.002839933 0.003530974 0.000033835 -0.002838261 0.007385064 0.000130144 -0.012873513 -0.007385884 -0.000131534 0.012872251 -0.012318720 0.000011591 -0.002896524 0.012319366 -0.000008956 0.002896194 0.003466220 0.000104289 -0.010473977 -0.003465959 -0.000107034 0.010474014 0.009680315 0.000011353 -0.000016550 -0.009680924 -0.000017898 0.000015469 -0.012532749 -0.000057880 0.003928051 0.012531547 0.000063279 -0.003927137 -0.001210808 -0.000089838 0.009515960 0.001210771 0.000094341 -0.009516205 0.009051376 -0.000679443 0.075991496 -0.009052974 0.000687662 -0.075993494 -0.004634203 -0.000047945 0.004160231 0.004634284 0.000050650 -0.004159860 0.000868350 -0.000020194 0.002368475 -0.000868362 0.000020559 -0.002368569 -0.003427361 0.000004525 -0.001226897 0.003426980 -0.000004993 0.001226778 -0.000897685 0.000040011 -0.004693199 0.000897623 -0.000041472 0.004693221 -0.004483272 0.000826254 0.002235345 -0.004480020 -0.000879125 0.002202636 0.004479989 0.000881417 -0.002202127 0.004483979 -0.000824433 -0.002236359 0.005524756 0.000029438 -0.001286018 -0.005524697 -0.000022818 0.001286266 -0.000125676 -0.003806917 -0.001545175 -0.004165206 -0.000044315 0.004316002 -0.000137045 0.003833350 -0.001470971 0.000139110 -0.003833387 0.001469796 0.000123950 0.003806442 0.001546433 0.004165287 0.000046989 -0.004316131 0.004460668 0.000028718 -0.002577202 -0.004460595 -0.000038149 0.002577529 0.075993494 0.013213243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.52777741296 -1293.52778979011 -0.000012377153 -1293.52778969300 0.000000097110 -1293.52778983796 -0.000000144955 -1293.52778985952 -0.000000021558 -1293.52778986157 -0.000000002058 -1293.52778986164 -0.000000000069 -1293.52778986169 -0.000000000044 -1293.52778986 8 1.287416164781e+03 -7.466768187210e+03 2.661464159511e+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. (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 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0.91008 1.14906 1.30549 0.97804 0.35505 0.47272 0.18438 1.13254 0.85916 0.97655 0.85519 1.30589 1.02830 1.03557 0.44999 0.38052 0.21566 1.13254 0.85916 0.97655 0.85519 1.30589 1.02830 1.03557 0.44999 0.38052 0.21566 1.15991 0.83009 0.90195 0.78492 0.83782 0.86872 1.15362 -0.06558 0.26878 0.22347 1.15991 0.83009 0.90195 0.78492 0.83782 0.86872 1.15362 -0.06557 0.26878 0.22347 1.15920 0.83104 0.83682 0.72286 0.93030 1.15480 1.00634 0.08700 0.45091 0.18137 1.15920 0.83104 0.83682 0.72286 0.93030 1.15479 1.00634 0.08700 0.45091 0.18137 1.17445 0.81387 0.77388 0.33257 0.95849 0.80518 0.76506 -0.02875 0.20428 -0.04565 1.17445 0.81387 0.77388 0.33257 0.95849 0.80518 0.76506 -0.02875 0.20427 -0.04564 1.17430 0.81392 0.75201 0.44797 0.89246 0.81284 0.91986 -0.11555 0.23110 -0.18762 1.17430 0.81392 0.75201 0.44797 0.89246 0.81284 0.91986 -0.11555 0.23109 -0.18761 1.17431 0.81415 0.74704 0.52033 0.91099 0.80284 0.92852 0.11558 0.28614 0.05429 1.17431 0.81415 0.74704 0.52033 0.91099 0.80285 0.92852 0.11558 0.28614 0.05430 1.17440 0.81400 0.75555 0.56619 0.95163 0.73494 0.91868 0.11088 0.21911 0.09925 1.17440 0.81400 0.75555 0.56619 0.95163 0.73494 0.91868 0.11088 0.21911 0.09925 1.17443 0.81411 0.75634 0.53746 0.94124 0.74287 0.91185 0.11147 0.23946 -0.00177 1.17443 0.81411 0.75634 0.53746 0.94124 0.74288 0.91185 0.11147 0.23946 -0.00177 1.17438 0.81416 0.75157 0.53098 0.90887 0.76966 0.93801 -0.03578 0.25144 0.14370 1.17438 0.81416 0.75157 0.53098 0.90887 0.76967 0.93801 -0.03578 0.25143 0.14370 1.17443 0.81421 0.74821 0.60898 0.80470 0.96630 0.80676 0.10026 0.17706 0.04154 1.17443 0.81421 0.74821 0.60898 0.80471 0.96629 0.80676 0.10026 0.17705 0.04155 1.17436 0.81406 0.76730 0.52593 0.89599 0.76417 0.93852 0.03390 0.22552 0.22017 1.17436 0.81406 0.76730 0.52593 0.89599 0.76417 0.93852 0.03390 0.22552 0.22017 1.17422 0.81433 0.72511 0.69190 0.91594 0.93812 0.86635 0.19435 0.23433 0.12925 1.17422 0.81433 0.72511 0.69190 0.91594 0.93812 0.86635 0.19435 0.23433 0.12925 1.17450 0.81419 0.79274 0.24447 0.88142 0.75443 0.86801 0.11895 0.17164 0.05714 1.17450 0.81419 0.79274 0.24447 0.88142 0.75443 0.86801 0.11895 0.17164 0.05714 0.51667 0.23713 0.51667 0.23713 0.51060 0.20487 0.51060 0.20487 0.51569 0.25676 0.51569 0.25676 0.51522 0.25255 0.51522 0.25255 0.51444 0.27329 0.51445 0.27331 0.51445 0.27331 0.51444 0.27329 0.50940 0.23709 0.50940 0.23709 0.50827 0.25853 0.50722 0.28155 0.50826 0.25853 0.50826 0.25853 0.50827 0.25853 0.50722 0.28155 0.47623 0.18614 0.47623 0.18614 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 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 -0.288405 -0.288405 -0.239370 -0.239371 0.036303 0.036303 -0.360634 -0.360633 0.246619 0.246619 0.258716 0.258716 -0.354195 -0.354194 -0.344625 -0.344625 -0.227464 -0.227464 -0.246993 -0.246993 -0.242449 -0.242449 -0.359921 -0.359920 -0.683896 -0.683895 0.122512 0.122512 0.246205 0.246205 0.284529 0.284528 0.227553 0.227553 0.232228 0.232228 0.212262 0.212247 0.212246 0.212264 0.253517 0.253517 0.233206 0.211224 0.233206 0.233210 0.233202 0.211224 0.337624 0.337624 0.00000 -7.03518681e-06 3.21226990e-03 1.91313592e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0082 0.0000 0.0082 -68.3789 -169.5512 -146.3714 0.5202 -37.8836 -0.2898 59.7216 -41.4507 -18.2709 0.5202 -37.8836 -0.2898 -0.8065 259.4816 1.4392 -1.1924 35.1184 -0.0706 -0.3282 74.7295 0.8495 19.1992 -23962.3420 -464.6306 -3648.6284 -10.3472 80.3132 -42.4084 19.2658 1402.6764 15.3856 -5766.3965 -4552.2032 -747.2425 -12.6138 553.8618 -8.5887 0 -1293.5277899 5.174E-9 2.258E-5 44.4015296,-30.8175817,-13.583948,0.3867205,-28.165559,-0.2154457 C01 [X(C20H22N4O4)] -0.000007 0.0032123 0.0000191 @ -0.000024045 0.000003572 0.000011916 0.000024035 -0.000002430 -0.000011881 -0.000002807 -0.000040999 -0.000002865 0.000002677 0.000064868 0.000003451 -0.000010198 -0.000013100 0.000001439 0.000010179 0.000008353 -0.000001463 -0.000010109 -0.000013866 0.000004982 0.000010114 0.000031154 -0.000004774 0.000013789 -0.000003014 0.000016119 -0.000013822 0.000000934 -0.000016129 -0.000012302 0.000002927 -0.000017756 0.000012321 -0.000002241 0.000017732 0.000000646 0.000000340 -0.000014129 -0.000000639 -0.000000493 0.000014178 0.000005339 0.000000819 0.000007946 -0.000005377 0.000000041 -0.000007962 -0.000008222 -0.000000014 0.000008683 0.000008221 -0.000000445 -0.000008657 0.000003903 0.000000070 -0.000002956 -0.000003901 -0.000000132 0.000002961 0.000032449 -0.000001855 -0.000024682 -0.000032483 0.000001691 0.000024833 0.000013773 -0.000000729 -0.000006060 -0.000013818 0.000002806 0.000006091 0.000005106 -0.000001505 0.000013292 -0.000005116 0.000001195 -0.000013289 0.000020684 0.000162995 -0.000010131 -0.000020470 -0.000177622 0.000009522 -0.000002818 0.000000501 0.000009893 0.000002827 0.000000334 -0.000010011 0.000000628 0.000000443 -0.000000082 -0.000000615 -0.000000689 0.000000061 0.000000744 0.000000501 0.000001276 -0.000000744 -0.000000326 -0.000001274 0.000002045 0.000000551 -0.000001991 -0.000002036 -0.000000647 0.000002003 -0.000009363 -0.000000414 0.000000819 -0.000009684 -0.000000003 0.000000896 0.000009448 -0.000000020 0.000000158 0.000009675 0.000000392 -0.000001974 0.000000393 -0.000001481 0.000000119 -0.000000416 0.000000494 -0.000000125 0.000000049 -0.000001834 -0.000002053 -0.000005187 -0.000000314 -0.000003265 0.000000230 0.000001031 -0.000001947 -0.000000303 -0.000000843 0.000002065 0.000000008 0.000002031 0.000001961 0.000005200 0.000000196 0.000003262 0.000002816 -0.000017683 0.000000491 -0.000002823 -0.000005540 -0.000000689 360.23839999999973 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243460 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15227.inp" -scrdir="/scratch/" chk=000243460-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 000243460 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000041 0.009548 0.002400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.3600712759 324 760 324 101 101 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 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 0 360.23839999999973 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.188675 0.000000 6.954670 6.715637 0.000000 6.715640 6.954671 3.604621 0.000000 4.087739 9.421745 2.892531 4.079001 0.000000 9.421749 4.087738 4.079001 2.892533 6.084134 0.000000 4.846031 8.362696 2.376530 2.701276 1.384958 4.799831 0.000000 8.362699 4.846030 2.701275 2.376530 4.799830 1.384958 3.591138 0.000000 1.402520 13.108961 6.576594 7.077179 3.708833 9.570492 4.794211 8.384812 0.000000 13.108965 1.402521 7.077177 6.576596 9.570490 3.708833 8.384812 4.794211 13.178876 0.000000 2.401229 11.833220 5.214344 6.174768 2.417613 8.454820 3.659933 7.202327 1.432292 11.983756 0.000000 11.833226 2.401230 6.174768 5.214346 8.454821 2.417613 7.202329 3.659934 11.983758 1.432291 10.846243 0.000000 2.486087 14.304775 7.664080 8.461398 4.888215 10.883494 6.085073 9.656953 1.415863 14.445533 2.471880 13.287101 0.000000 14.304780 2.486088 8.461396 7.664082 10.883492 4.888214 9.656953 6.085073 14.445534 1.415862 13.287099 2.471879 15.737644 0.000000 3.704175 11.917981 5.202765 6.943816 2.881290 8.887924 4.264750 7.553061 2.454105 12.231411 1.421952 11.206571 2.829940 13.587377 0.000000 11.917990 3.704175 6.943815 5.202768 8.887926 2.881290 7.553063 4.264751 12.231415 2.454105 11.206573 1.421951 13.587381 2.829940 11.729340 0.000000 3.755801 14.346468 7.631539 9.011825 5.111891 11.195251 6.443054 9.894034 2.445237 14.622547 2.840623 13.553895 1.412121 15.962434 2.439795 13.992600 0.000000 14.346477 3.755802 9.011825 7.631542 11.195252 5.111892 9.894036 6.443055 14.622551 2.445238 13.553897 2.840623 15.962438 1.412121 13.992599 2.439796 16.306854 0.000000 4.234630 13.213729 6.515907 8.342894 4.287870 10.280408 5.670382 8.936395 2.834250 13.578389 2.463323 12.582400 2.456447 14.945461 1.407189 13.129082 1.415666 15.379106 0.000000 13.213740 4.234630 8.342893 6.515911 10.280409 4.287871 8.936398 5.670383 13.578394 2.834249 12.582403 2.463322 14.945466 2.456446 13.129083 1.407189 15.379108 1.415665 14.530264 0.000000 1.478370 14.568965 8.423616 7.937826 5.564622 10.724417 6.268955 9.727183 2.475070 14.428624 3.762347 13.120025 2.896129 15.585858 4.928465 13.113687 4.307852 15.552139 5.154326 14.368963 0.000000 14.568962 1.478370 7.937824 8.423616 10.724410 5.564620 9.727180 6.268954 14.428618 2.475071 13.120017 3.762347 15.585850 2.896130 13.113676 4.928465 15.552127 4.307853 14.368951 5.154326 15.966821 0.000000 2.766451 10.617042 4.201201 4.717081 1.321333 7.082847 2.292608 5.881868 2.503442 10.676069 1.463343 9.491229 3.803863 11.948708 2.520553 9.789782 4.303838 12.158867 3.810160 11.155775 4.243658 11.952627 0.000000 10.617046 2.766450 4.717080 4.201202 7.082846 1.321333 5.881868 2.292609 10.676070 2.503442 9.491227 1.463344 11.948709 3.803862 9.789779 2.520552 12.158864 4.303839 11.155771 3.810159 11.952633 4.243657 8.173651 0.000000 2.412546 14.566624 8.841373 7.704743 6.130436 10.581231 6.530158 9.738659 3.735485 14.280193 4.801574 12.915177 4.392136 15.348689 6.114980 12.744888 5.797403 15.178383 6.536964 13.923680 1.525922 16.005548 4.867058 11.863911 0.000000 14.566616 2.412545 7.704739 8.841371 10.581221 6.130434 9.738652 6.530156 14.280181 3.735485 12.915163 4.801573 15.348676 4.392137 12.744872 6.114979 15.178367 5.797404 13.923663 6.536963 16.005542 1.525922 11.863901 4.867056 16.188651 0.000000 6.213345 7.039884 1.266578 2.467281 2.416114 3.723679 1.379045 2.396127 6.070526 7.154380 4.831125 6.056053 7.297963 8.471806 5.165294 6.580538 7.498081 8.827830 6.556758 7.985503 7.644811 8.379834 3.577605 4.669055 7.894572 8.361041 0.000000 7.039887 6.213344 2.467282 1.266578 3.723679 2.416114 2.396128 1.379044 7.154381 6.070526 6.056053 4.831125 8.471808 7.297962 6.580539 5.165295 8.827829 7.498082 7.985503 6.556759 8.379837 7.644809 4.669056 3.577605 8.361046 7.894568 1.545994 0.000000 2.765751 15.275863 8.681878 9.227813 5.856735 11.757461 6.981124 10.570852 2.187944 15.365063 3.467605 14.171349 1.093263 16.633471 3.923089 14.402397 2.169863 16.801172 3.441384 15.740144 2.574569 16.579265 4.689029 12.862666 4.091084 16.380778 8.244062 9.341380 0.000000 15.275867 2.765752 9.227811 8.681880 11.757459 5.856735 10.570852 6.981124 15.365063 2.187944 14.171346 3.467605 16.633470 1.093264 14.402391 3.923089 16.801167 2.169864 15.740138 3.441384 16.579273 2.574569 12.862665 4.689028 16.380791 4.091084 9.341379 8.244062 17.551687 0.000000 4.558957 11.032540 4.351375 6.564504 2.533030 8.223298 3.869387 6.856129 3.434876 11.426876 2.159266 10.473231 3.924302 12.804961 1.094652 11.095989 3.442434 13.290481 2.186322 12.502592 5.880736 12.182654 2.712999 9.031856 6.960561 11.752327 4.523380 6.022012 5.017527 13.578871 0.000000 11.032551 4.558957 6.564504 4.351379 8.223301 2.533031 6.856133 3.869388 11.426883 3.434875 10.473236 2.159266 12.804969 3.924301 11.095991 1.094651 13.290485 3.442434 12.502595 2.186321 12.182667 5.880736 9.031862 2.713000 11.752344 6.960560 6.022013 4.523381 13.578879 5.017527 10.538553 0.000000 4.648967 15.348341 8.634938 10.106856 6.187088 12.265493 7.528677 10.953592 3.434433 15.660780 3.936318 14.613005 2.169697 17.010088 3.434169 15.073462 1.095702 17.377290 2.182070 16.462592 4.953077 16.527267 5.399497 13.208472 6.476731 16.102855 8.557875 9.908172 2.485662 17.834413 4.353923 14.380126 0.000000 15.348350 4.648968 10.106855 8.634941 12.265494 6.187089 10.953594 7.528678 15.660785 3.434433 14.613007 3.936317 17.010092 2.169697 15.073461 3.434169 17.377290 1.095702 16.462590 2.182070 16.527279 4.953078 13.208474 5.399497 16.102872 6.476732 9.908172 8.557876 17.834419 2.485663 14.380121 4.353923 18.450693 0.000000 5.329050 13.418127 6.818265 9.026758 4.949379 10.746461 6.326390 9.375466 3.928834 13.888125 3.453548 12.975667 3.447235 15.278339 2.174097 13.621176 2.182224 15.800919 1.094587 15.027994 6.225347 14.497897 4.692426 11.526484 7.625084 13.941611 7.049741 8.542287 4.342302 16.020287 2.526451 13.062239 2.516430 16.892484 0.000000 13.418139 5.329050 9.026758 6.818269 10.746465 4.949380 9.375470 6.326391 13.888133 3.928833 12.975671 3.453547 15.278347 3.447234 13.621179 2.174098 15.800924 2.182223 15.027997 1.094588 14.497912 6.225348 11.526490 4.692426 13.941631 7.625084 8.542288 7.049742 16.020297 4.342303 13.062238 2.526451 16.892489 2.516430 15.586820 0.000000 2.120171 15.125506 8.901692 8.577520 6.040784 11.328298 6.824498 10.304739 2.758908 15.017905 4.093663 13.724898 2.838619 16.189077 5.112614 13.746365 4.185323 16.178671 5.158699 15.008810 1.109029 16.508850 4.741797 12.539156 2.189059 16.508922 8.182699 8.975179 2.331916 17.172602 6.107816 12.827310 4.699605 17.159167 6.183869 15.150851 0.000000 2.120075 15.125114 8.899951 8.577236 6.039407 11.327826 6.823553 10.304015 2.757666 15.017584 4.092236 13.724525 2.836952 16.188886 5.110735 13.746104 4.183314 16.178568 5.156591 15.008685 1.109022 16.508664 4.740854 12.538605 2.189138 16.508846 8.181407 8.974578 2.330602 17.172443 6.105934 12.827018 4.697595 17.159150 6.181638 15.150805 1.803096 0.000000 15.124402 2.120073 8.577461 8.899849 11.327569 6.039345 10.303754 6.823507 15.017010 2.757629 13.724100 4.092187 16.188326 2.836916 13.745847 5.110675 16.178149 4.183265 15.008419 5.156529 16.507829 1.109021 12.538175 4.740814 16.507896 2.189139 8.974540 8.181332 17.171791 2.330594 12.826907 6.105871 17.158734 4.697551 15.150659 6.181574 17.009385 17.104528 0.000000 15.126215 2.120172 8.577289 8.901793 11.328544 6.040844 10.304995 6.824542 15.018468 2.758945 13.725307 4.093712 16.189623 2.838656 13.746601 5.112674 16.179067 4.185375 15.009052 5.158760 16.509687 1.109029 12.539575 4.741835 16.509887 2.189057 8.975211 8.182770 17.173240 2.331923 12.827396 6.107879 17.159560 4.699651 15.150968 6.183934 17.106502 17.011049 1.803096 0.000000 2.346917 10.848158 4.793414 4.442953 2.132827 7.083742 2.542871 6.016805 2.681709 10.764285 2.194611 9.498642 4.094375 11.970498 3.486748 9.635940 4.891887 12.051814 4.657039 10.958848 3.732739 12.237496 1.104555 8.270686 4.053805 12.280992 3.921749 4.694139 4.791653 12.934100 3.803614 8.791083 5.967123 13.070101 5.621515 11.229120 4.344876 4.344829 12.791313 12.793177 0.000000 10.848159 2.346916 4.442951 4.793415 7.083739 2.132827 6.016804 2.542871 10.764283 2.681709 9.498638 2.194613 11.970495 4.094375 9.635933 3.486749 12.051808 4.891889 10.958840 4.657039 12.237500 3.732738 8.270684 1.104556 12.281001 4.053803 4.694137 3.921748 12.934098 4.791653 8.791074 3.803615 13.070095 5.967124 11.229110 5.621516 12.792619 12.791877 4.344825 4.344878 8.511167 0.000000 2.667527 14.109150 8.563987 7.235762 5.963752 10.106818 6.236342 9.314594 4.004029 13.784786 4.897234 12.411531 4.814107 14.828106 6.247586 12.205028 6.177642 14.628839 6.794567 13.364316 2.176978 15.554636 4.769991 11.395592 1.103250 15.780913 7.570032 7.943117 4.637652 15.866214 7.013583 11.204664 6.921033 15.541016 7.880565 13.363243 3.106380 2.534027 16.095414 15.996833 3.881102 11.847647 0.000000 3.384570 15.626562 9.946391 8.731557 7.224982 11.618183 7.633577 10.809755 4.605466 15.307035 5.784570 13.929591 5.024070 16.348386 7.040768 13.707319 6.432663 16.132326 7.322432 14.853304 2.168118 17.071705 5.950193 12.910217 1.105103 17.276834 8.995955 9.430906 4.503895 17.390230 7.939236 12.695408 6.977861 17.035195 8.391925 14.823105 2.534119 2.534596 17.564575 17.566638 5.157705 13.352612 1.791341 0.000000 2.667079 14.108671 8.564898 7.235203 5.964293 10.106451 6.236469 9.314484 4.004410 13.784250 4.897775 12.411062 4.814837 14.827446 6.248521 12.204470 6.178710 14.628111 6.795714 13.363629 2.176942 15.553935 4.770114 11.395299 1.103254 15.780090 7.570516 7.942883 4.638262 15.865512 7.014545 11.204158 6.922214 15.540208 7.881866 13.362501 2.534221 3.106404 15.994099 16.096686 3.880289 11.847540 1.790192 1.791311 0.000000 14.109391 2.667065 7.234904 8.564974 10.106694 5.964328 9.314733 6.236489 13.784826 4.004423 12.411480 4.897797 14.828005 4.814853 12.204705 6.248552 14.628516 6.178738 13.363869 6.795747 15.554781 2.176941 11.395725 4.770127 15.781056 1.103254 7.942890 7.570564 15.866164 4.638266 11.204228 7.014580 15.540607 6.922241 13.362605 7.881905 16.096565 15.995907 3.106405 2.534228 11.848104 3.880265 15.337384 16.872765 15.440689 0.000000 14.108411 2.667540 7.236054 8.563906 10.106555 5.963713 9.314331 6.236317 13.784185 4.004017 12.411086 4.897211 14.827519 4.814092 12.204762 6.247553 14.628400 6.177616 13.364040 6.794532 15.553775 2.176979 11.395144 4.769975 15.779943 1.103249 7.943100 7.569977 15.865532 4.637648 11.204561 7.013547 15.540580 6.921007 13.363100 7.880527 15.995008 16.095518 2.534019 3.106379 11.847063 3.881122 15.440392 16.871587 15.335439 1.790192 0.000000 15.626553 3.384570 8.731553 9.946389 11.618172 7.224980 10.809748 7.633574 15.307022 4.605466 13.929576 5.784570 16.348371 5.024071 13.707302 7.040767 16.132307 6.432664 14.853284 7.322431 17.071698 2.168118 12.910206 5.950191 17.276833 1.105103 9.430901 8.995952 17.390214 4.503896 12.695390 7.939236 17.035175 6.977862 14.823084 8.391926 17.565599 17.565597 2.534610 2.534106 13.352602 5.157703 16.872626 18.367037 16.871727 1.791309 1.791342 0.000000 4.656363 8.605231 3.240882 2.180476 2.135551 4.765387 1.037678 3.759322 4.906726 8.457339 4.007503 7.177853 6.283432 9.649681 4.878423 7.331498 6.847999 9.737701 6.254761 8.671992 5.979589 10.023739 2.545106 5.973933 6.006899 10.184031 2.047677 2.400669 7.071244 10.620242 4.663915 6.522241 7.943697 10.764428 7.018658 8.998561 6.595803 6.595568 10.561148 10.562998 2.322991 6.291648 5.646948 7.092827 5.646307 9.802644 9.801625 11.275059 0.000000 8.605232 4.656361 2.180475 3.240882 4.765385 2.135551 3.759321 1.037677 8.457337 4.906726 7.177850 4.007503 9.649680 6.283431 7.331494 4.878423 9.737697 6.847999 8.671987 6.254760 10.023742 5.979587 5.973931 2.545106 10.184037 6.006896 2.400668 2.047676 10.620240 7.071244 6.522235 4.663915 10.764424 7.943697 8.998555 7.018658 10.562586 10.561565 6.595541 6.595826 6.291648 2.322990 9.802049 11.275066 9.802235 5.646306 5.646944 7.092823 4.185961 0.000000 C20H22N4O4 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 0 360.23839999999973 AuxInfo=1/0/N:25,26,21,22,19,20,17,18,15,16,13,14,23,24,11,12,9,10,27,28,5,6,7,8,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:50OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1;s2;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s5s11;s6s12;s21;s22;s3s7;s4s8s27;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4041352 0.0411042 0.0373453 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= 14145 LenP2D= 42964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.82D-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= 286 286 287 288 288 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1293.00681392016 -1292.71005524200 0.296758678166 -1293.38441160406 -0.674356362064 -1293.49768407513 -0.113272471068 -1293.51730328939 -0.019619214263 -1293.52741531078 -0.010112021388 -1293.52785795710 -0.000442646322 -1293.52788925089 -0.000031293789 -1293.52789697320 -0.000007722310 -1293.52782090512 0.000076068080 -1293.52782180412 -0.000000898999 -1293.52781840152 0.000003402601 -1293.52782380931 -0.000005407787 -1293.52782395233 -0.000000143020 -1293.52782395353 -0.000000001203 -1293.52782395394 -0.000000000411 -1293.52782395404 -0.000000000103 -1293.52782395 17 1.287415930718e+03 -7.466767934821e+03 2.661464108874e+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= 2.25D-14 1.00D-09 XBig12= 2.04D+03 3.49D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 6.13D+02 5.03D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.53D+00 1.10D-01. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 9.13D-04 2.87D-03. 107 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.89D-07 4.59D-05. 25 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.63D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.52D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 734 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 630.323 -16.689 304.902 -0.055 -0.061 119.304 1051.671 24.919 594.532 -0.203 -0.249 183.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5072.200S 2018-01-20T20:43:45.000+01:00 -18.80062 -18.80062 -18.75201 -18.75201 -14.06836 -14.06836 -14.04298 -14.04298 -10.01201 -10.01196 -9.97508 -9.97508 -9.96630 -9.96630 -9.94496 -9.94496 -9.92284 -9.92284 -9.91638 -9.91638 -9.91359 -9.91359 -9.90809 -9.90809 -9.90574 -9.90574 -9.90123 -9.90123 -0.98370 -0.97662 -0.97657 -0.95844 -0.93036 -0.92178 -0.79878 -0.79765 -0.77482 -0.77378 -0.71683 -0.71645 -0.69598 -0.69195 -0.66822 -0.66773 -0.62844 -0.60336 -0.59109 -0.59016 -0.56500 -0.54899 -0.54349 -0.53979 -0.53567 -0.52992 -0.50255 -0.48937 -0.48173 -0.47723 -0.45755 -0.44056 -0.43908 -0.43907 -0.43459 -0.41799 -0.41197 -0.40995 -0.39990 -0.39893 -0.38794 -0.38520 -0.38312 -0.38237 -0.36540 -0.36146 -0.36117 -0.36033 -0.35667 -0.35594 -0.35543 -0.33736 -0.33176 -0.33158 -0.32929 -0.32055 -0.31635 -0.31612 -0.30534 -0.28879 -0.28877 -0.28290 -0.28290 -0.26210 -0.25707 -0.25248 -0.23649 -0.22984 -0.21482 -0.21351 -0.19938 -0.19195 -0.19168 -0.10439 -0.08379 -0.05618 -0.03202 -0.03138 -0.00271 0.00149 0.04149 0.04290 0.04304 0.06218 0.07639 0.07813 0.07898 0.08298 0.08601 0.09013 0.10683 0.11053 0.11057 0.11627 0.11720 0.13269 0.13476 0.13799 0.14057 0.14829 0.14920 0.15205 0.15459 0.15459 0.16458 0.16730 0.16911 0.17111 0.17520 0.17686 0.17686 0.17792 0.19137 0.19162 0.20106 0.20400 0.22999 0.23177 0.23669 0.24216 0.24482 0.24682 0.24799 0.25011 0.25503 0.25713 0.26132 0.26143 0.26813 0.26871 0.28214 0.28442 0.28590 0.28681 0.29049 0.29120 0.29740 0.30116 0.30497 0.30742 0.30879 0.31083 0.33827 0.33831 0.34605 0.34927 0.34936 0.35131 0.35239 0.35490 0.36079 0.36755 0.36785 0.37591 0.37597 0.37661 0.37871 0.39215 0.39747 0.39878 0.40376 0.40637 0.41165 0.41857 0.42098 0.42630 0.43084 0.43095 0.43100 0.43354 0.44622 0.44924 0.45588 0.45686 0.47307 0.48315 0.49463 0.50078 0.50363 0.51308 0.52386 0.53204 0.53333 0.55110 0.56518 0.57092 0.57729 0.57945 0.60698 0.60781 0.62080 0.62569 0.62605 0.63544 0.63989 0.64232 0.64406 0.65175 0.66987 0.68176 0.68455 0.68900 0.71505 0.73616 0.74842 0.78474 0.78708 0.79259 0.80884 0.82079 0.82141 0.82501 0.82972 0.84031 0.84976 0.86072 0.86678 0.89433 0.89963 0.90820 0.91414 0.92115 0.92851 0.93928 0.94357 0.97108 0.97429 0.98602 0.99372 1.00272 1.00852 1.00873 1.03669 1.04156 1.05679 1.06173 1.06173 1.07124 1.07125 1.07639 1.07696 1.07962 1.11034 1.11145 1.13446 1.14743 1.16267 1.16382 1.19796 1.19928 1.26333 1.26545 1.27025 1.27049 1.29605 1.29967 1.31801 1.32619 1.37494 1.38585 1.47178 1.47256 1.52607 1.57998 1.62494 1.71062 1.78901 1.78953 22.27558 22.27624 22.32013 22.48927 22.48928 22.52065 22.52136 22.53077 22.57469 22.57473 22.60670 22.60703 22.61861 22.61862 22.66542 22.66560 22.69623 22.69673 22.77526 22.77541 31.43017 31.43064 31.52328 31.55485 41.52447 41.54933 41.55592 41.55612 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 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 -0.288344 -0.288344 -0.239390 -0.239390 0.036316 0.036316 -0.360668 -0.360667 0.246386 0.246387 0.258861 0.258861 -0.353998 -0.353997 -0.344663 -0.344664 -0.227438 -0.227439 -0.246978 -0.246977 -0.242619 -0.242619 -0.360062 -0.360061 -0.683893 -0.683894 0.122581 0.122581 0.246191 0.246191 0.284504 0.284504 0.227557 0.227558 0.232223 0.232222 0.212301 0.212290 0.212289 0.212302 0.253549 0.253548 0.233204 0.211245 0.233205 0.233209 0.233200 0.211245 0.337640 0.337640 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.288344 -0.288344 -0.239390 -0.239390 0.036316 0.036316 -0.023028 -0.023027 0.246386 0.246387 0.258861 0.258861 -0.107806 -0.107806 -0.060160 -0.060160 0.000119 0.000119 -0.014756 -0.014755 0.181973 0.181973 -0.106513 -0.106513 -0.006240 -0.006240 0.122581 0.122581 0.00000 -2.69540954e-06 2.15157620e-06 3.21285851e-03 6.30322942e+02 -1.66890947e+01 3.04902190e+02 -5.48189836e-02 -6.13047994e-02 1.19304121e+02 -0.4958 -0.0020 -0.0012 0.0007 1.4056 5.2895 12.4056 16.4600 19.4952 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 12.4056 16.4600 19.4952 41.8356 43.9882 55.1535 69.1894 70.3565 78.4797 93.3599 110.5288 112.4281 115.5798 148.2792 148.7821 151.4200 163.7779 203.8213 204.2929 214.7719 235.7799 237.7329 243.6710 249.4227 265.4508 306.3588 320.6355 327.1539 346.7080 366.7689 374.7113 384.8373 422.4888 472.2534 483.5325 503.7638 509.1676 509.6552 529.0765 543.2219 545.1818 592.4270 593.2809 626.8486 649.7866 741.6355 741.7838 759.9398 761.1925 761.8218 764.2839 766.1577 780.4110 783.2240 790.5108 827.0155 827.0178 838.6961 865.0143 865.0315 868.9021 906.9010 908.5307 953.4272 953.4353 968.0175 968.3942 970.7167 994.0399 994.0887 1022.5557 1034.6189 1034.6280 1044.5184 1045.1259 1071.2694 1101.4551 1111.3841 1117.1959 1119.3195 1136.8080 1136.8094 1173.9263 1174.8671 1177.8268 1188.9431 1205.1057 1206.7603 1236.8653 1236.9380 1265.1693 1265.1713 1297.7825 1298.0589 1322.4071 1331.4122 1369.9781 1370.9687 1388.0988 1390.6819 1401.5541 1401.6256 1440.8070 1441.0381 1461.4696 1461.4717 1471.3330 1471.3834 1480.7460 1480.7874 1492.5102 1492.6126 1503.5947 1509.7093 1559.3560 1562.5948 1589.3033 1590.8753 1606.9402 1607.6506 1627.1880 1638.5453 2961.7205 2961.7764 2998.4380 2998.4422 3021.5592 3021.5683 3034.4756 3034.5278 3095.6411 3095.6632 3107.3715 3107.3801 3134.0697 3134.0739 3150.9028 3150.9039 3166.1742 3166.1799 3175.2397 3175.3068 3318.8241 3318.8496 4.4871 6.5503 5.4499 7.7983 4.9039 4.7694 3.7445 3.8338 3.7695 5.1180 1.8791 5.2367 2.0375 4.7537 6.1303 5.7819 4.8180 3.5439 3.5594 5.1862 1.4149 1.2441 6.9084 3.0299 3.7826 4.4327 3.9657 4.6334 4.8400 4.8126 5.7192 6.8063 6.7107 3.7079 3.2138 5.4671 7.2831 6.0861 6.7648 3.5599 3.6880 6.3623 6.3909 5.9884 5.9680 3.2143 3.2409 2.1777 1.3088 1.8107 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