Gaussian 09 GINC-KIMIK2070 CBGUSER 000216221 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12740.inp" -scrdir="/scratch/" chk=000216221.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 12 15 18 16 19 6 7 8 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 13 14 16 34 15 35 17 17 36 20 37 38 21 39 40 41 42 43 44 45 46 1.4422 1.442 1.4628 1.3707 1.3659 1.4674 1.3668 1.4662 1.5005 1.4999 1.4962 1.537 1.1105 1.1117 1.5377 1.1112 1.111 1.5363 1.1122 1.1116 1.1042 1.104 1.104 1.1044 1.102 1.1021 1.401 1.4057 1.4076 1.0772 1.4018 1.0806 1.4053 1.4012 1.0849 1.5154 1.1034 1.1034 1.5156 1.1032 1.1033 1.0994 1.0955 1.0994 1.0954 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 9 11 15 16 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 11 11 26 1 1 1 6 6 28 1 1 1 7 7 30 2 2 2 8 8 32 2 2 13 12 12 16 12 12 15 3 3 14 4 4 13 15 15 16 3 3 3 20 20 37 4 4 4 21 21 39 18 18 18 41 41 42 19 19 19 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 12 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 14 14 16 34 34 15 35 35 14 17 17 13 17 17 16 36 36 20 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.295 118.6838 118.4626 118.7873 109.9298 111.0931 111.3155 108.4841 108.5207 112.913 109.9696 109.7054 107.2208 108.4279 112.9728 108.4324 109.7608 109.7071 107.5006 106.5228 114.3166 111.4328 109.8128 109.2082 105.5097 110.4831 109.0067 102.4239 111.8132 112.2476 110.4429 110.6249 102.4256 109.0001 112.2034 111.7277 110.4469 102.1691 108.7261 109.2407 113.1061 112.5299 110.6375 124.4234 112.4076 123.169 116.8863 121.6507 121.463 117.2677 119.3672 123.3651 124.6578 113.0619 122.2803 124.4675 112.9251 122.6074 117.7893 121.0138 121.197 103.0175 108.2524 108.2479 113.0108 113.0094 110.8089 103.0153 108.2891 108.3 112.9378 112.9335 110.8769 111.2345 111.4352 111.2301 108.1769 106.3846 108.1741 111.4791 111.2169 111.2293 108.1763 108.1897 106.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 10 10 10 9 9 9 12 12 12 11 11 18 18 15 15 15 19 19 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 14 14 2 2 13 13 12 12 34 34 12 12 35 35 3 3 14 14 4 4 13 13 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 10 10 10 11 11 11 12 12 15 15 18 18 18 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 28 29 7 30 31 8 32 33 13 14 14 17 20 37 38 13 17 21 39 40 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 16 34 16 34 15 35 15 35 4 17 4 17 3 17 3 17 16 36 16 36 15 36 15 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 58.6451 -64.5988 178.3905 -58.6022 -178.3634 64.6233 -178.2095 61.9891 -58.8407 0.0844 -179.8368 -0.0664 179.9428 -179.9909 60.094 -60.0794 0.2736 -179.7591 179.8299 -60.3231 59.9829 59.2313 178.6871 -62.5904 -177.1072 -57.6514 61.0712 -59.0759 62.8156 -178.1348 177.3925 -60.7161 58.3336 94.1439 -27.3232 -146.8359 -142.9895 95.5433 -23.9693 -58.0278 63.5718 -171.6646 -176.5709 -54.9713 69.7922 65.7362 -172.6643 -47.9007 57.853 171.5525 -63.7788 -65.9839 47.7156 172.3843 176.1056 -70.1949 54.4738 -172.4291 -55.7448 70.5432 -48.137 68.5473 -165.1646 67.1087 -176.207 -49.9189 -179.9531 0.16 -0.0401 -179.9271 179.9263 -0.1059 0.004 179.9717 -179.9641 0.0718 -0.0769 179.9589 -179.9864 0.0036 0.0472 -179.9627 -179.983 -0.0219 0.0259 179.987 179.9667 0.0057 -0.0653 179.9737 -59.2222 179.9741 59.1771 57.3573 -63.4464 175.7567 -175.7958 63.4005 -57.3964 -179.976 -59.1551 59.1775 63.4367 -175.7424 -57.4098 -63.3778 57.4431 175.7758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 12386 LenP2D= 37859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00380 0.00560 0.00562 0.00576 0.00769 0.00799 0.00819 0.00871 0.01175 0.01625 0.02009 0.02027 0.02037 0.02042 0.02044 0.02050 0.02061 0.02062 0.02068 0.02103 0.02142 0.02153 0.03095 0.04221 0.04430 0.04970 0.05051 0.05328 0.05417 0.05454 0.05456 0.05469 0.05551 0.05731 0.05746 0.05767 0.05773 0.05792 0.05824 0.06034 0.06208 0.06272 0.08437 0.08625 0.08844 0.08988 0.09194 0.10812 0.10835 0.10974 0.11011 0.11610 0.11706 0.12360 0.12888 0.13291 0.13474 0.13486 0.15040 0.15844 0.15999 0.16000 0.16000 0.16000 0.16001 0.16011 0.16063 0.16133 0.16163 0.18249 0.20913 0.21569 0.21952 0.21989 0.22543 0.23435 0.23505 0.24026 0.24911 0.25000 0.25001 0.25109 0.26654 0.27520 0.27727 0.28752 0.28859 0.30735 0.30806 0.31374 0.31804 0.32177 0.32410 0.32448 0.32477 0.32512 0.32650 0.33115 0.33222 0.33231 0.33255 0.33310 0.33312 0.33318 0.33326 0.33352 0.33483 0.33511 0.33738 0.33744 0.33749 0.33987 0.34193 0.34318 0.35457 0.35864 0.36060 0.36132 0.36482 0.36899 0.38227 0.38706 0.41212 0.41489 0.45018 0.45093 0.45680 0.46477 0.50695 0.51321 0.51819 RFO step: Lambda=-2.19940153D-07. 1 2 3 0.00172764 0.00000203 0.00000000 0.00000112 0.00000029 0.00000029 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 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 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78179 2.78358 2.77793 2.65972 2.65210 2.78798 2.65634 2.78572 2.81025 2.80833 2.80035 2.90542 2.09009 2.11526 2.90556 2.11458 2.09063 2.90074 2.10877 2.08826 2.10054 2.08346 2.08343 2.10036 2.09664 2.09325 2.67355 2.67165 2.68687 2.06139 2.67354 2.06303 2.67136 2.66125 2.06321 2.88446 2.09689 2.09680 2.88485 2.09785 2.09761 2.08500 2.08873 2.08508 2.08876 2.08487 2.08496 1.91239 2.06027 2.05669 2.06257 1.92167 1.97331 1.97742 1.91993 1.91353 1.93880 1.90580 1.90459 1.88052 1.91597 1.94975 1.90219 1.90103 1.90830 1.88605 1.93013 1.96667 1.90157 1.90419 1.89164 1.86723 1.93930 1.91499 1.84129 1.91201 1.94016 1.91503 1.94063 1.84149 1.91416 1.94076 1.91054 1.91524 1.85380 1.91640 1.93077 1.94245 1.92182 1.89866 2.15480 2.00057 2.12782 2.05871 2.11212 2.11234 2.06796 2.06632 2.14890 2.16078 2.00818 2.11423 2.15424 2.00928 2.11966 2.07799 2.10229 2.10291 1.86324 1.91026 1.91069 1.94250 1.94264 1.89417 1.86282 1.91258 1.91233 1.93985 1.94072 1.89531 1.93077 1.92213 1.93127 1.89446 1.88989 1.89433 1.92306 1.93073 1.93018 1.89464 1.89462 1.88964 1.01073 -1.10631 3.11518 -1.01486 -3.12089 1.10065 -3.13616 1.04491 -1.05088 0.00442 -3.13635 0.00364 -3.13733 3.13466 1.03032 -1.04378 0.00252 -3.13913 3.14066 -1.04033 1.03754 1.00419 3.10019 -1.10650 -3.04760 -0.95160 1.12489 -1.00511 1.10562 -3.09473 3.04894 -1.12350 0.95933 1.45006 -0.68628 -2.75575 -2.63117 1.51567 -0.55379 -1.01317 1.10561 -3.05818 -3.11384 -0.99507 1.12433 1.11795 -3.04645 -0.92706 1.01842 3.06490 -1.09921 -1.12145 0.92504 3.04411 3.10429 -1.13240 0.98667 -3.07112 -0.98595 1.12095 -0.89865 1.18652 -2.98977 1.12869 -3.06932 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0.00037 -0.00205 -0.00204 -0.00205 -0.00172 -0.00171 -0.00172 -0.00146 -0.00145 -0.00146 -0.00018 -0.00022 -0.00002 -0.00005 0.00032 0.00026 0.00017 0.00010 0.00004 -0.00017 0.00008 -0.00013 -0.00004 -0.00015 0.00003 -0.00008 -0.00012 -0.00003 -0.00002 0.00008 -0.00001 -0.00011 0.00018 0.00009 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00006 -0.00011 -0.00004 0.00000 -0.00005 0.00001 -0.00019 -0.00010 0.00025 -0.00011 -0.00021 0.00018 -0.00021 0.00020 0.00036 0.00035 0.00020 -0.00005 -0.00009 -0.00004 -0.00012 -0.00005 -0.00006 -0.00002 -0.00001 -0.00007 -0.00001 0.00005 0.00002 0.00001 -0.00005 0.00001 0.00006 0.00003 0.00003 0.00009 0.00000 0.00009 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00014 -0.00023 -0.00014 -0.00014 -0.00030 -0.00021 -0.00036 -0.00007 -0.00015 -0.00013 0.00000 0.00008 0.00028 -0.00023 -0.00015 -0.00020 0.00029 0.00004 0.00026 -0.00015 -0.00006 -0.00020 0.00049 -0.00031 0.00022 0.00012 0.00002 0.00012 -0.00017 0.00000 -0.00008 0.00011 0.00002 0.00005 0.00003 -0.00015 -0.00005 0.00009 -0.00024 -0.00003 0.00037 -0.00026 0.00007 0.00002 0.00015 -0.00017 0.00016 0.00000 -0.00017 0.00011 0.00006 -0.00017 -0.00010 0.00016 -0.00006 -0.00011 0.00025 -0.00014 0.00010 -0.00011 0.00001 -0.00004 -0.00011 -0.00010 0.00012 0.00011 0.00001 -0.00001 -0.00009 -0.00012 0.00010 0.00009 0.00001 -0.00004 0.00004 -0.00006 0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00003 0.00004 -0.00001 -0.00039 -0.00027 -0.00025 0.00015 0.00004 0.00007 -0.00048 -0.00084 -0.00075 0.00247 0.00223 0.00007 0.00016 -0.00016 -0.00022 -0.00011 -0.00007 0.00017 -0.00034 -0.00027 -0.00038 0.00037 0.00024 0.00040 -0.00051 -0.00065 -0.00048 -0.00051 -0.00040 -0.00030 0.00029 0.00041 0.00051 0.00179 0.00130 0.00119 0.00091 0.00042 0.00031 0.00006 0.00005 -0.00016 0.00029 0.00028 0.00006 -0.00010 -0.00010 -0.00032 0.00030 0.00042 0.00027 0.00045 0.00057 0.00042 -0.00006 0.00006 -0.00009 -0.00160 -0.00164 -0.00148 -0.00143 -0.00147 -0.00131 -0.00108 -0.00111 -0.00096 -0.00031 -0.00027 -0.00005 -0.00002 0.00039 0.00033 0.00015 0.00010 0.00017 -0.00009 0.00013 -0.00013 -0.00002 -0.00011 0.00003 -0.00006 -0.00011 -0.00004 -0.00003 0.00003 -0.00011 -0.00017 0.00013 0.00007 0.00004 0.00000 -0.00004 -0.00005 -0.00010 -0.00014 0.00012 0.00008 0.00004 0.00003 0.00004 -0.00002 0.00008 0.00009 0.00003 -0.00007 -0.00006 -0.00012 2.78161 2.78349 2.77818 2.65961 2.65189 2.78816 2.65613 2.78593 2.81061 2.80868 2.80055 2.90537 2.09001 2.11522 2.90544 2.11454 2.09057 2.90072 2.10876 2.08819 2.10053 2.08350 2.08345 2.10037 2.09660 2.09326 2.67361 2.67168 2.68690 2.06147 2.67354 2.06312 2.67136 2.66126 2.06325 2.88445 2.09687 2.09678 2.88484 2.09783 2.09760 2.08501 2.08875 2.08509 2.08877 2.08488 2.08497 1.91253 2.06004 2.05655 2.06243 1.92137 1.97311 1.97706 1.91986 1.91338 1.93867 1.90580 1.90467 1.88079 1.91573 1.94960 1.90198 1.90133 1.90834 1.88632 1.92998 1.96662 1.90137 1.90468 1.89133 1.86745 1.93942 1.91501 1.84141 1.91183 1.94016 1.91495 1.94074 1.84151 1.91421 1.94079 1.91039 1.91519 1.85389 1.91615 1.93075 1.94282 1.92156 1.89872 2.15482 2.00072 2.12765 2.05887 2.11213 2.11218 2.06807 2.06639 2.14872 2.16068 2.00834 2.11417 2.15414 2.00952 2.11953 2.07808 2.10218 2.10292 1.86320 1.91015 1.91060 1.94262 1.94275 1.89418 1.86281 1.91249 1.91221 1.93995 1.94082 1.89532 1.93073 1.92217 1.93121 1.89450 1.88988 1.89437 1.92307 1.93068 1.93016 1.89467 1.89465 1.88963 1.01034 -1.10657 3.11493 -1.01471 -3.12085 1.10072 -3.13664 1.04406 -1.05164 0.00689 -3.13413 0.00372 -3.13717 3.13449 1.03010 -1.04389 0.00245 -3.13896 3.14031 -1.04060 1.03716 1.00456 3.10043 -1.10610 -3.04811 -0.95225 1.12441 -1.00562 1.10522 -3.09503 3.04924 -1.12310 0.95984 1.45185 -0.68498 -2.75456 -2.63026 1.51609 -0.55348 -1.01311 1.10567 -3.05835 -3.11356 -0.99478 1.12439 1.11786 -3.04656 -0.92738 1.01872 3.06533 -1.09894 -1.12100 0.92561 3.04453 3.10424 -1.13234 0.98658 -3.07272 -0.98758 1.11946 -0.90008 1.18506 -2.99108 1.12761 -3.07043 -0.96339 -3.13974 0.00649 0.00124 -3.13572 3.13988 -0.00164 -0.00114 3.14052 3.14128 -0.00050 -0.00495 3.13645 -3.14055 0.00030 0.00098 -3.14137 3.14132 -0.00024 0.00041 -3.14115 3.14111 -0.00051 -0.00030 3.14125 -1.04705 -3.14136 1.04736 1.03644 -1.05787 3.13085 -3.13115 1.05773 -1.03674 3.13826 -1.04985 1.04353 1.05368 -3.13443 -1.04105 -1.06020 1.03487 3.12826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.007609 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.112398e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 12 15 18 16 19 6 7 8 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 13 14 16 34 15 35 17 17 36 20 37 38 21 39 40 41 42 43 44 45 46 1.4721 1.473 1.47 1.4075 1.4034 1.4753 1.4057 1.4741 1.4871 1.4861 1.4819 1.5375 1.106 1.1193 1.5376 1.119 1.1063 1.535 1.1159 1.1051 1.1116 1.1025 1.1025 1.1115 1.1095 1.1077 1.4148 1.4138 1.4218 1.0908 1.4148 1.0917 1.4136 1.4083 1.0918 1.5264 1.1096 1.1096 1.5266 1.1101 1.11 1.1033 1.1053 1.1034 1.1053 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A85 9 11 15 16 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 11 11 26 1 1 1 6 6 28 1 1 1 7 7 30 2 2 2 8 8 32 2 2 13 12 12 16 12 12 15 3 3 14 4 4 13 15 15 16 3 3 3 20 20 37 4 4 4 21 21 39 18 18 18 41 41 42 19 19 19 44 44 45 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 12 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 14 14 16 34 34 15 35 35 14 17 17 13 17 17 16 36 36 20 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 109.572 118.0447 117.8396 118.1766 110.1035 113.0625 113.2977 110.0041 109.6373 111.0851 109.1945 109.1249 107.7456 109.7768 111.7125 108.9873 108.9211 109.3375 108.0629 110.5884 112.6821 108.9519 109.1019 108.3832 106.9843 111.1137 109.7207 105.4983 109.5499 111.1631 109.723 111.19 105.5096 109.6733 111.1976 109.4662 109.7351 106.215 109.8014 110.6252 111.294 110.1121 108.785 123.4608 114.6241 121.915 117.9554 121.0157 121.0284 118.4854 118.3917 123.1229 123.8034 115.0603 121.1363 123.4291 115.1231 121.4478 119.06 120.4523 120.4877 106.7559 109.4499 109.4746 111.297 111.3051 108.528 106.7315 109.5826 109.5685 111.1452 111.1952 108.5934 110.6252 110.13 110.6534 108.5444 108.2829 108.5373 110.1831 110.6225 110.591 108.5549 108.5536 108.2685 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 10 10 9 9 9 12 12 12 11 11 18 18 15 15 15 19 19 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 14 14 2 2 13 13 12 12 34 34 12 12 35 35 3 3 14 14 4 4 13 13 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 10 10 10 11 11 11 12 12 15 15 18 18 18 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 28 29 7 30 31 8 32 33 13 14 14 17 20 37 38 13 17 21 39 40 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 16 34 16 34 15 35 15 35 4 17 4 17 3 17 3 17 16 36 16 36 15 36 15 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 57.9104 -63.3867 178.4865 -58.1472 -178.8138 63.0628 -179.6888 59.8687 -60.2112 0.2534 -179.6999 0.2086 -179.7555 179.6025 59.033 -59.8044 0.1446 -179.859 179.9463 -59.6064 59.4469 57.5359 177.628 -63.398 -174.6146 -54.5226 64.4514 -57.5888 63.3475 -177.3149 174.6917 -64.372 54.9656 83.0824 -39.321 -157.8927 -150.7549 86.8417 -31.7301 -58.0502 63.3469 -175.2209 -178.4101 -57.0131 64.4191 64.0539 -174.549 -53.1168 58.351 175.606 -62.9802 -64.2543 53.0008 174.4145 177.863 -64.882 56.5317 -175.9622 -56.4906 64.2255 -51.4888 67.9828 -171.3012 64.6691 -175.8593 -55.1432 -179.8761 0.3877 0.0739 -179.6623 179.88 -0.1133 -0.0741 179.9326 179.9728 -0.0233 -0.291 179.7128 -179.9388 0.0233 0.0542 -179.9838 179.9901 -0.0113 0.025 -179.9765 179.9787 -0.0199 -0.0249 179.9766 -59.9938 -179.9864 60.0119 59.3864 -60.6061 179.3921 -179.4085 60.5989 -59.4028 179.8074 -60.1543 59.791 60.3669 -179.5948 -59.6494 -60.7412 59.2972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.463978 0.000000 11.195259 4.757763 0.000000 9.947323 4.894190 4.616588 0.000000 2.855076 3.649942 8.405136 7.466421 0.000000 2.448171 4.355886 8.955310 7.993615 1.500482 0.000000 2.450657 4.756110 9.469181 8.733820 1.499861 2.456682 0.000000 4.262065 2.333957 7.057754 6.744322 1.496171 2.470999 2.473772 0.000000 1.442170 5.742402 10.355441 8.919625 2.464986 1.536998 2.873196 3.810488 0.000000 1.441952 6.044826 10.793064 9.574220 2.464168 2.870537 1.537675 3.812254 2.395190 0.000000 5.221796 1.462799 6.086898 5.222499 2.430238 3.247033 3.681048 1.536275 4.479561 4.796454 0.000000 7.629289 1.370682 3.687639 3.683789 4.837562 5.482259 6.008534 3.645112 6.795221 7.217121 2.437885 0.000000 7.902965 2.452116 4.176500 2.455042 5.239554 5.851329 6.495820 4.348268 6.966114 7.503784 2.867643 1.401039 0.000000 8.755180 2.307348 2.451244 4.169628 5.956106 6.558740 7.030121 4.611282 7.962433 8.346367 3.671013 1.405740 2.468619 0.000000 9.996147 3.594966 1.365905 3.600349 7.206077 7.780155 8.326875 5.927855 9.131613 9.591396 4.831405 2.397272 2.815467 1.401834 0.000000 9.283105 3.688246 3.599801 1.366846 6.645483 7.213567 7.896713 5.734011 8.304740 8.891622 4.271650 2.393289 1.407584 2.807778 2.402977 0.000000 10.261380 4.162520 2.311826 2.307284 7.532126 8.094646 8.736261 6.429182 9.312820 9.863373 5.105045 2.797080 2.463771 2.458526 1.405334 1.401164 0.000000 11.340079 5.014008 1.467434 5.973384 8.587128 9.122021 9.526676 7.146525 10.599776 10.942170 6.455487 4.268357 5.115730 2.865723 2.435070 4.835256 3.676217 0.000000 9.340927 5.223905 5.974971 1.466156 7.100915 7.596623 8.356812 6.661700 8.304636 8.990282 5.136129 4.269507 2.872197 5.114664 4.838686 2.438848 3.672928 7.264962 0.000000 12.848602 6.524169 2.334859 6.907925 10.102122 10.616793 11.030698 8.659366 12.097248 12.453957 7.959106 5.717821 6.434827 4.331327 3.635661 5.934548 4.622509 1.515393 8.295206 0.000000 10.632304 6.728131 6.904763 2.333983 8.526542 8.978829 9.764566 8.158636 9.577240 10.301648 6.639631 5.717728 4.337556 6.430389 5.934068 3.637716 4.615650 8.291666 1.515582 9.151375 0.000000 3.404465 4.003560 8.368640 7.239539 2.131475 1.110484 3.414145 2.684117 2.182056 3.862704 2.965329 4.954511 5.210130 6.051595 7.178617 6.507635 7.405271 8.637385 6.856288 10.108914 8.212953 0.000000 2.756452 4.668949 9.140063 8.689474 2.187762 1.111729 2.771882 2.779191 2.179591 3.320369 3.827608 5.878451 6.452617 6.782523 8.063764 7.799403 8.539551 9.139396 8.428842 10.609713 9.842479 1.788886 0.000000 2.762036 5.067518 9.675740 9.418693 2.187570 2.774190 1.111244 2.780670 3.326562 2.180534 4.225361 6.402902 7.079491 7.267780 8.625671 8.475571 9.188679 9.568357 9.164303 11.049645 10.610815 3.788051 2.627256 0.000000 3.404332 4.728090 9.297895 8.588722 2.130200 3.413929 1.111031 2.692084 3.861847 2.179684 3.740480 5.917273 6.394170 6.908795 8.172215 7.757064 8.573612 9.366457 8.240091 10.852427 9.633891 4.242264 3.788603 1.792149 0.000000 4.599790 2.465378 6.913002 7.134347 2.201350 2.585866 3.082198 1.112198 4.086405 4.408843 2.180689 3.797654 4.707312 4.532346 5.894211 6.029171 6.558783 6.840885 7.198018 8.331694 8.703343 2.699996 2.478296 3.023941 3.490840 0.000000 4.748367 2.620027 7.099250 7.118172 2.165574 3.379492 2.524161 1.111621 4.587388 4.015126 2.172453 3.908181 4.725654 4.714996 6.047894 6.058744 6.648210 7.081019 7.118435 8.572178 8.611626 3.758213 3.575461 2.715783 2.330380 1.770279 0.000000 2.082410 5.862317 10.401489 8.480527 2.765592 2.200671 3.312479 4.138270 1.104221 2.681790 4.483680 6.771801 6.723979 8.042073 9.117377 8.014692 9.135799 10.790878 7.714694 12.286006 8.903239 2.514931 3.109207 4.029188 4.106789 4.617636 4.919945 0.000000 1.995910 6.492597 10.977323 9.593026 3.443087 2.205890 3.831639 4.658995 1.103967 3.282713 5.319560 7.518284 7.696967 8.634362 9.785689 8.995817 9.976313 11.193685 8.981450 12.668323 10.213075 2.616340 2.476619 4.080216 4.875802 4.733095 5.491962 1.813724 0.000000 1.995745 6.934593 11.658179 10.592069 3.441898 3.828410 2.205936 4.661096 3.282774 1.103961 5.761274 8.146737 8.497150 9.218359 10.492636 9.886085 10.821763 11.729371 10.021023 13.231281 11.326843 4.875327 4.072393 2.476198 2.615508 5.192491 4.685818 3.638826 3.990360 0.000000 2.082252 6.171198 10.855241 9.193990 2.765273 3.311223 2.200316 4.140427 2.681910 1.104373 4.813315 7.212384 7.301894 8.438099 9.596741 8.645760 9.719178 11.141473 8.477460 12.652088 9.709031 4.111454 4.025125 3.108981 2.507440 4.917180 4.368610 2.493684 3.638698 1.813887 0.000000 5.171651 2.095016 6.328601 5.003293 2.679630 3.022739 4.130210 2.214305 4.168479 5.010767 1.101954 2.734842 2.844179 4.018072 5.040857 4.193559 5.144746 6.814406 4.785062 8.288952 6.249765 2.397756 3.704007 4.709610 4.407437 2.617003 3.114826 4.080026 4.880853 6.058159 4.969905 0.000000 5.489100 2.101671 6.322652 4.958686 2.793718 3.873317 3.837881 2.207341 4.867852 4.841658 1.102127 2.720948 2.806205 4.015429 5.029693 4.157173 5.120073 6.819149 4.729249 8.292917 6.194127 3.702269 4.600453 4.567046 3.636639 3.105707 2.482844 4.676458 5.815696 5.778978 4.648496 1.812483 0.000000 7.232696 2.749451 5.253219 2.751250 4.719976 5.326435 5.999796 4.109267 6.275515 6.843898 2.574769 2.169586 1.077190 3.444664 3.892656 2.173573 3.439671 6.173082 2.577542 7.508970 4.091138 4.691452 6.072935 6.709266 5.929582 4.640571 4.589973 5.907509 7.033267 7.866878 6.531994 2.378169 2.323305 0.000000 8.744797 2.479628 2.781698 5.250250 5.986773 6.574540 6.933407 4.540805 8.051016 8.340069 3.942202 2.152626 3.431198 1.080629 2.190699 3.887835 3.451828 2.605841 6.168044 4.118963 7.504769 6.177085 6.631458 7.009226 6.826044 4.279218 4.526935 8.270612 8.696442 9.138650 8.564090 4.413905 4.423546 4.316514 0.000000 11.303675 5.246868 2.520668 2.517379 8.594930 9.137434 9.804780 7.511631 10.328162 10.910061 6.170608 3.881964 3.446028 3.439962 2.173256 2.171405 1.084883 3.987507 3.983125 4.602679 4.593492 8.414252 9.592593 10.270832 9.625383 7.636778 7.721959 10.112464 10.973572 11.874476 10.730201 6.168137 6.141919 4.336676 4.353164 0.000000 10.853618 4.740971 2.094035 6.221673 8.193799 8.575700 9.171905 6.767004 10.075803 10.575995 6.178359 4.156581 5.125112 2.809319 2.712273 5.021942 4.006115 1.103359 7.434208 2.195682 8.537252 8.063968 8.504257 9.143167 9.132354 6.314681 6.808906 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85942 0.94577 0.88288 1.14957 1.29640 0.98751 0.37459 0.43932 0.16788 1.13227 0.85938 0.94056 0.90285 0.97371 1.17325 1.30884 0.14501 0.36964 0.46177 1.13229 0.85936 0.94350 0.89929 1.14109 1.00556 1.30476 0.33727 0.16906 0.46639 1.13229 0.85936 0.94341 0.90042 1.15555 0.98980 1.30614 0.34512 0.15624 0.46547 1.15951 0.83078 0.83707 0.77858 0.89533 1.15093 0.93137 0.08740 0.35551 0.08432 1.17434 0.81419 0.73501 0.61322 0.90309 0.92716 0.80128 0.11026 0.18186 0.09136 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588233 0.000000 11.412448 4.860321 0.000000 9.876311 4.969286 4.748944 0.000000 2.906161 3.729287 8.582457 7.475060 0.000000 2.482209 4.412643 9.109759 7.799621 1.487120 0.000000 2.484176 4.847990 9.679217 8.819017 1.486105 2.437062 0.000000 4.317965 2.403626 7.247651 6.778743 1.481882 2.476703 2.479210 0.000000 1.472061 5.808988 10.497808 8.700840 2.477838 1.537481 2.870587 3.820349 0.000000 1.473009 6.139667 10.987349 9.610759 2.473632 2.866259 1.537555 3.819461 2.406134 0.000000 5.297940 1.470019 6.180653 5.244997 2.480327 3.200845 3.762950 1.535007 4.471937 4.881972 0.000000 7.743610 1.407463 3.746778 3.747871 4.929374 5.505714 6.134260 3.732692 6.826315 7.333763 2.467271 0.000000 7.927385 2.485635 4.237380 2.489906 5.281483 5.747682 6.596348 4.385509 6.871993 7.584239 2.881057 1.414782 0.000000 8.941592 2.374425 2.486059 4.232251 6.099716 6.680412 7.201734 4.764488 8.078015 8.506603 3.727395 1.413775 2.472895 0.000000 10.159188 3.677069 1.403429 3.679283 7.344963 7.867943 8.505223 6.079735 9.209172 9.750133 4.896405 2.430692 2.836793 1.414776 0.000000 9.299185 3.750979 3.675451 1.405675 6.697023 7.111032 8.012618 5.796650 8.194533 8.975397 4.301416 2.430884 1.421829 2.829272 2.432176 0.000000 10.330186 4.224729 2.376679 2.374881 7.612922 8.066483 8.872040 6.524683 9.272528 9.969811 5.139864 2.820195 2.468630 2.463368 1.413622 1.408271 0.000000 11.585406 5.081134 1.475335 6.094295 8.758920 9.325760 9.717835 7.329819 10.791598 11.126251 6.522811 4.295077 5.151532 2.882400 2.465783 4.896704 3.731658 0.000000 9.145163 5.246695 6.095121 1.474141 7.016377 7.261381 8.357604 6.603082 7.942401 8.939879 5.101728 4.300521 2.887251 5.150356 4.901916 2.471018 3.730435 7.363878 0.000000 13.099112 6.607500 2.409342 7.135422 10.280031 10.831043 11.218710 8.844555 12.303133 12.639913 8.047412 5.785199 6.535613 4.380511 3.729982 6.083052 4.774950 1.526392 8.501595 0.000000 10.315031 6.772457 7.133144 2.408179 8.381719 8.555685 9.704334 8.073688 9.087659 10.159644 6.592829 5.789880 4.385409 6.532328 6.086021 3.733447 4.771327 8.499294 1.526598 9.496001 0.000000 3.428729 4.052944 8.504018 6.957596 2.130808 1.106029 3.398947 2.691799 2.169174 3.858376 2.879795 4.946572 5.038725 6.155056 7.236830 6.334935 7.326333 8.838908 6.415437 10.330012 7.686550 0.000000 2.767686 4.723258 9.320468 8.490441 2.159204 1.119348 2.737876 2.797134 2.178180 3.302223 3.762609 5.900164 6.338872 6.924014 8.169589 7.692854 8.517892 9.385860 8.080620 10.859119 9.411629 1.797476 0.000000 2.768117 5.161995 9.915060 9.489994 2.165884 2.746363 1.118990 2.808963 3.308493 2.175321 4.283682 6.528921 7.164033 7.462768 8.824953 8.583080 9.331324 9.804478 9.134517 11.274599 10.525476 3.762885 2.571425 0.000000 3.431780 4.832581 9.527188 8.812234 2.121858 3.394062 1.106315 2.688389 3.859582 2.171298 3.875684 6.088843 6.592302 7.095828 8.388352 7.978860 8.787507 9.538570 8.409539 11.019749 9.762530 4.231600 3.752018 1.801043 0.000000 4.632316 2.567104 7.172055 7.203081 2.171773 2.641281 3.003016 1.115916 4.130045 4.365940 2.173161 3.922237 4.769141 4.749499 6.108893 6.128075 6.705803 7.103978 7.158686 8.586936 8.646999 2.814157 2.518830 2.925206 3.382840 0.000000 4.803371 2.662326 7.296814 7.184519 2.116793 3.389231 2.535060 1.105060 4.582395 3.997769 2.155763 3.991493 4.775239 4.867663 6.209390 6.142584 6.762449 7.266858 7.095411 8.755548 8.572435 3.753952 3.648359 2.833668 2.293914 1.785178 0.000000 2.122921 5.890884 10.484797 8.233849 2.753944 2.177880 3.286925 4.101265 1.111555 2.682975 4.457495 6.766667 6.606692 8.102319 9.141926 7.874310 9.054109 10.911747 7.337234 12.428560 8.389860 2.482689 3.098730 3.999497 4.080698 4.637976 4.827512 0.000000 2.061520 6.508025 11.054439 9.204842 3.442045 2.191653 3.851488 4.654537 1.102519 3.333345 5.239767 7.468911 7.479882 8.690780 9.783627 8.748633 9.821079 11.355604 8.425201 12.845436 9.503850 2.550853 2.484086 4.092463 4.891311 4.777326 5.501518 1.810596 0.000000 2.062471 7.010508 11.842515 10.640492 3.439140 3.849670 2.192142 4.656440 3.333262 1.102506 5.833995 8.252563 8.577399 9.366532 10.644387 9.973956 10.928233 11.898272 9.988146 13.396205 11.205955 4.891260 4.089712 2.480549 2.556766 5.127286 4.661009 3.668599 4.112568 0.000000 2.123076 6.221270 10.983793 9.211737 2.744845 3.277074 2.176794 4.095314 2.679740 1.111464 4.874896 7.287454 7.360004 8.536689 9.696942 8.701482 9.781931 11.247324 8.431479 12.766647 9.567889 4.075346 3.989446 3.095669 2.480668 4.850613 4.254496 2.474608 3.667693 1.810645 0.000000 5.218869 2.120603 6.415472 4.982110 2.730657 2.925829 4.186736 2.196404 4.139111 5.094873 1.109496 2.760252 2.833902 4.069658 5.093248 4.192314 5.156506 6.883262 4.702880 8.385743 6.145193 2.249982 3.542195 4.697524 4.535119 2.582162 3.091691 4.088433 4.739014 6.128943 5.074071 0.000000 5.485591 2.129585 6.436199 4.993386 2.773169 3.717691 3.916236 2.180043 4.730876 4.882703 1.107700 2.774607 2.845103 4.087150 5.112539 4.206530 5.174579 6.905072 4.706274 8.410238 6.148253 3.471529 4.473044 4.654791 3.820277 3.092823 2.462179 4.481958 5.604402 5.823981 4.641159 1.802635 0.000000 7.183771 2.763282 5.327937 2.768794 4.706865 5.121329 6.057879 4.085737 6.088105 6.881498 2.560076 2.186773 1.090838 3.461150 3.927623 2.193279 3.457643 6.219950 2.567122 7.620542 4.083443 4.394545 5.853680 6.736918 6.113338 4.628858 4.584065 5.708312 6.705130 7.909473 6.565731 2.331168 2.330035 0.000000 8.994748 2.539444 2.803454 5.323841 6.162952 6.784208 7.122882 4.726946 8.251454 8.526802 4.007411 2.158329 3.443553 1.091710 2.209387 3.920296 3.468812 2.603264 6.210717 4.118902 7.613191 6.385558 6.876831 7.237373 6.990795 4.543575 4.704821 8.403724 8.869751 9.307662 8.676962 4.484061 4.500506 4.338420 0.000000 11.361513 5.316224 2.582610 2.580427 8.675210 9.099144 9.944412 7.611189 10.271219 11.014978 6.209751 3.911998 3.456966 3.451632 2.180554 2.176104 1.091803 4.054959 4.051882 4.789298 4.782881 8.321834 9.562214 10.418853 9.850710 7.790440 7.844697 10.013017 10.792096 11.982036 10.790994 6.181036 6.199640 4.359497 4.376864 0.000000 11.100259 4.787335 2.120876 6.338498 8.357791 8.797875 9.328910 6.929758 10.295430 10.745734 6.228716 4.169128 5.151956 2.819291 2.747669 5.080785 4.062297 1.109626 7.522507 2.188942 8.727793 8.307283 8.753962 9.323993 9.254256 6.554542 6.962164 10.506597 10.788084 11.517962 10.955873 6.511647 6.776546 6.175487 2.350247 4.519837 0.000000 11.251357 4.798230 2.121152 6.346311 8.391251 9.111565 9.231411 6.940480 10.569358 10.669818 6.242098 4.179031 5.161544 2.827534 2.753504 5.088997 4.068610 1.109578 7.530568 2.189008 8.735215 8.735998 9.188774 9.322275 8.945908 6.785830 6.721640 10.688487 11.217210 11.382121 10.785770 6.770490 6.547248 6.184140 2.356945 4.524402 1.801365 0.000000 8.463060 4.975402 6.349132 2.121907 6.469934 6.519518 7.874729 6.145902 7.179403 8.411063 4.690913 4.184570 2.831228 5.162046 5.095640 2.760048 4.069352 7.531704 1.110135 8.737804 2.187600 5.596365 7.309671 8.607119 8.065045 6.622516 6.786682 6.619583 7.565593 9.489839 7.969309 4.082779 4.463218 2.325912 6.172782 4.523773 7.526674 7.747624 0.000000 8.649862 4.975904 6.346048 2.121631 6.501837 6.926227 7.748951 6.147776 7.555634 8.303167 4.695836 4.183588 2.830737 5.159734 5.092844 2.758644 4.066951 7.529793 1.110007 8.737395 2.188132 6.203437 7.816100 8.596654 7.699296 6.843110 6.530258 6.891636 8.155193 9.314611 7.721795 4.470277 4.090922 2.323646 6.170237 4.521360 7.737323 7.532984 1.802866 0.000000 13.511167 7.066945 2.660887 7.156957 10.741608 11.165096 11.766952 9.339400 12.627899 13.154890 8.472592 6.160186 6.787659 4.800445 3.995576 6.209469 4.867410 2.175705 8.555049 1.103334 9.459234 10.579452 11.180723 11.821655 11.652120 9.034927 9.366525 12.751982 13.095025 13.957094 13.283963 8.677288 8.885768 7.870366 4.664158 4.736978 2.534018 3.105440 8.743441 8.925740 0.000000 13.418259 7.067108 3.382847 8.131552 10.634576 11.201105 11.475489 9.169229 12.704056 12.942314 8.533514 6.422968 7.322404 5.011436 4.599921 7.010855 5.757916 2.170909 9.460616 1.105310 10.513766 10.776142 11.136597 11.435567 11.261822 8.828081 9.015513 12.908660 13.245566 13.638028 13.145105 8.932505 8.957237 8.389332 4.527908 5.855253 2.535321 2.535371 9.651902 9.652023 1.792978 0.000000 13.635316 7.074873 2.661479 7.164206 10.768098 11.412759 11.690989 9.347918 12.851231 13.094026 8.482966 6.167407 6.795407 4.805805 4.000025 6.216582 4.873032 2.176095 8.562504 1.103378 9.466386 10.917515 11.522515 11.820935 11.411153 9.203502 9.191053 12.901796 13.448842 13.846645 13.145659 8.872376 8.714014 7.877640 4.668076 4.741575 3.105701 2.534669 8.933441 8.750930 1.788464 1.792934 0.000000 10.054188 7.256756 8.130898 3.382056 8.378645 8.487686 9.661152 8.265373 8.835349 9.950558 6.859058 6.430586 5.017456 7.322130 7.015621 4.605124 5.755627 9.459974 2.171775 10.514972 1.105322 7.644217 9.407978 10.537668 9.757963 8.901912 8.802757 8.046952 9.217462 10.988288 9.286745 6.352859 6.352170 4.496635 8.380797 5.849671 9.643499 9.651733 2.532768 2.535861 10.499146 11.513293 10.507033 0.000000 11.042547 7.221410 7.156839 2.661173 9.008096 9.324067 10.272555 8.632409 9.882338 10.767045 7.142753 6.167080 4.807778 6.786375 6.214641 4.000388 4.865906 8.555688 2.175801 9.463047 1.103266 8.511472 10.194494 11.118654 10.222671 9.253971 9.015271 9.163739 10.372978 11.781611 10.133651 6.837211 6.602112 4.629703 7.868089 4.732358 8.919308 8.743675 3.104609 2.532226 9.469081 10.502483 9.305343 1.793051 0.000000 10.900401 7.219760 7.154749 2.657709 8.986457 9.030019 10.368299 8.631282 9.602472 10.851895 7.139461 6.165605 4.806221 6.784924 6.212739 3.998009 4.863410 8.552794 2.175436 9.458357 1.103311 8.084740 9.815913 11.127691 10.499759 9.093210 9.201161 8.965413 9.922463 11.921620 10.324412 6.592694 6.837428 4.630335 7.866936 4.729322 8.734415 8.923565 2.533319 3.104672 9.293544 10.497446 9.470582 1.793073 1.788193 0.000000 0.3701989 0.1094573 0.0870293 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= 244 244 244 244 244 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 15576 NPrTT= 78331 LenC2= 12367 LenP2D= 37656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.58D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.664665261068 -978.782488073805 -0.117822812737 -978.997508955287 -0.215020881482 -979.003747604426 -0.006238649140 -979.013506093643 -0.009758489216 -979.014484400870 -0.000978307227 -979.014534467557 -0.000050066687 -979.014540326972 -0.000005859415 -979.014550142355 -0.000009815384 -979.014553551186 -0.000003408831 -979.014552707347 0.000000843839 -979.014553753991 -0.000001046644 -979.014553775732 -0.000000021741 -979.014553775931 -0.000000000200 -979.014553775955 -0.000000000024 -979.014553775960 -0.000000000005 -979.014553776 16 9.750491584058e+02 -5.566160548065e+03 1.971630173250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. 5.19821395e-01 7.80444484e-02 1.39990283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 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 1 0.016906663 0.005728909 -0.007110064 0.012975961 0.007053623 0.000056752 -0.016011193 0.010235335 -0.001390838 -0.004621117 -0.018724284 0.001418448 0.004210797 0.019676595 -0.001919851 -0.004991507 -0.011852937 0.002821903 -0.001907816 -0.010077564 0.006564710 0.002805690 -0.014940290 0.004591342 0.000675649 0.001799128 -0.010842096 0.005062059 0.008443002 0.006056609 -0.004535627 0.017672018 -0.000498002 -0.008613499 0.006850758 -0.000922088 -0.001028645 0.001344831 -0.000140074 -0.005492391 -0.006322764 0.000418868 0.001177890 -0.010386466 0.000892384 -0.010105057 0.010003353 -0.001294390 0.009985154 0.003043381 0.000128975 -0.006578297 -0.008773120 0.000535873 -0.010798385 0.002298627 -0.000558957 -0.005318506 0.006390447 -0.000706069 0.000038626 -0.008364058 0.000770295 0.001842273 0.000505789 0.001050317 0.001377538 0.003762457 0.001474734 0.000680753 0.002228004 -0.003330937 0.000676802 -0.000713264 -0.002642238 0.001644975 -0.002428966 -0.002166724 0.001955633 -0.005105092 -0.001707449 -0.005217102 -0.004021454 -0.000608468 -0.006224873 -0.003333955 -0.002660623 -0.003616911 -0.000285563 0.006650369 -0.003717026 -0.002038626 0.005045276 0.004659109 -0.003546467 -0.001874113 0.004642047 -0.002619967 0.001611436 0.007644920 -0.005863524 0.000732860 0.002500200 0.006634437 -0.000462275 -0.003435945 -0.001505280 0.000005439 0.001897947 0.004946456 -0.001432345 0.001776172 0.005157102 0.000688926 0.004964601 -0.002992646 -0.000937467 0.004804750 -0.002602031 0.001708666 0.001295453 -0.001228340 -0.003592142 -0.000117507 0.006767695 -0.000562186 0.001024855 -0.000619548 0.003807335 0.004362119 -0.005207819 0.000597869 0.000244571 0.001834938 0.003504545 0.000498197 0.001177140 -0.003774533 0.019676595 0.005836768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.028306856455 -979.028364821547 -0.000057965091 -979.028561081686 -0.000196260140 -979.028559729734 0.000001351953 -979.028563969197 -0.000004239463 -979.028564389398 -0.000000420201 -979.028564576983 -0.000000187585 -979.028564581504 -0.000000004522 -979.028564581516 -0.000000000011 -979.028564581553 -0.000000000037 -979.028564582 10 9.742770557301e+02 -5.534014887798e+03 1.955923632664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788367 -18.783208 -18.781155 -18.760987 -14.001941 -9.963488 -9.960710 -9.958813 -9.954125 -9.953547 -9.950230 -9.942672 -9.941837 -9.928887 -9.927606 -9.927280 -9.896713 -9.891798 -9.890828 -9.889096 -9.884713 -0.964800 -0.959329 -0.957089 -0.934572 -0.846689 -0.769093 -0.710791 -0.704082 -0.702597 -0.689607 -0.657153 -0.654893 -0.620896 -0.590857 -0.584371 -0.562643 -0.556250 -0.532465 -0.516890 -0.508284 -0.491978 -0.455813 -0.450333 -0.442538 -0.436851 -0.427989 -0.427079 -0.424000 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0.421427 0.432175 0.435125 0.436369 0.444405 0.449856 0.456821 0.474906 0.477829 0.491365 0.493718 0.504608 0.512473 0.534853 0.565054 0.592213 0.600373 0.607631 0.625413 0.638373 0.672098 0.684626 0.690506 0.738115 0.754673 0.766721 0.796058 0.819239 0.827645 0.834211 0.847872 0.854324 0.866316 0.872043 0.874018 0.882307 0.896892 0.906443 0.918044 0.929118 0.938017 0.945649 0.947339 0.959556 0.967729 0.983484 0.987983 1.024150 1.036497 1.050451 1.057318 1.071941 1.073815 1.076671 1.081398 1.082982 1.085315 1.093038 1.097121 1.104285 1.114628 1.122791 1.128505 1.133127 1.157460 1.168434 1.185468 1.207719 1.214533 1.224162 1.248462 1.279567 1.290821 1.330051 1.356857 1.390007 1.475110 1.484210 1.535449 1.703491 1.737692 1.830951 1.849802 22.282400 22.458705 22.501040 22.504377 22.523809 22.545310 22.555860 22.561908 22.590971 22.628146 22.631656 22.641634 22.647279 22.698286 22.720427 22.795368 31.522987 41.520333 41.537760 41.584403 41.594421 29.116096 29.116101 29.116126 29.118339 22.049678 15.956316 15.956802 15.957137 15.959639 15.958200 15.959603 15.958531 15.958480 15.957140 15.957437 15.957714 15.953407 15.956350 15.953096 15.956351 15.953077 2.513936 2.523403 2.532626 2.388723 1.832249 1.617179 1.595159 1.562474 1.504280 1.582436 1.692648 1.701577 1.718698 1.538819 1.548099 1.596048 1.576609 1.630991 1.588814 1.339954 1.452717 1.317065 1.472380 1.137868 1.335327 1.499154 1.031549 1.304312 1.031326 1.599215 1.093605 1.391161 1.254896 1.261564 1.464783 1.519587 1.329985 1.199959 1.365564 1.236075 1.429427 1.326555 1.317607 1.243218 1.565635 1.184485 1.215212 1.388185 1.970072 1.501033 1.455548 2.176007 2.225932 2.043341 2.048045 2.232565 1.663408 1.714299 1.729523 1.644463 1.756556 2.090496 2.158727 1.861339 1.923939 1.226268 1.239152 1.129273 1.246529 1.168570 1.336851 1.352714 1.230467 1.850154 1.439399 1.399227 1.464013 1.471105 1.360582 1.337693 1.319746 1.196277 1.362979 1.240280 1.240843 1.522070 1.193154 1.609755 1.195008 1.426412 1.265395 1.495995 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2.902305 2.811155 2.813950 2.673134 2.727348 2.737728 3.029538 3.135839 3.019859 3.148637 3.538423 5.181758 5.220089 5.448431 5.480875 57.408602 57.403583 57.404770 57.405037 57.406639 57.412516 57.402392 57.404430 57.374255 57.383511 57.383075 57.386531 57.390094 57.399648 57.399644 57.384104 80.072630 105.847475 105.843927 105.841265 105.840002 9.742770557301D+02 PT3048.700S 2017-11-22T20:18:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.235678 -0.267283 -0.258582 -0.253789 -0.110812 -0.351771 -0.359181 -0.380397 -0.321130 -0.318753 -0.298863 0.422061 -0.580164 -0.593917 0.428067 0.409576 -0.585210 -0.239087 -0.240151 -0.699185 -0.698315 0.206512 0.204487 0.198472 0.212769 0.217081 0.223448 0.195155 0.214435 0.213775 0.195032 0.218005 0.222411 0.274616 0.272807 0.277239 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0.86786 0.91471 0.93610 0.13331 0.19328 0.23824 1.17422 0.81432 0.72516 0.69098 0.91586 0.86568 0.93701 0.19365 0.13074 0.23919 0.51524 0.28126 0.50900 0.29224 0.50978 0.29641 0.51389 0.27202 0.51039 0.28382 0.51417 0.26466 0.51204 0.29644 0.51564 0.26856 0.51566 0.26896 0.51201 0.29513 0.51620 0.27767 0.51339 0.26686 0.51677 0.21398 0.51176 0.22159 0.50761 0.22051 0.51478 0.27787 0.51479 0.27774 0.51499 0.28164 0.51492 0.28015 0.50852 0.25986 0.50785 0.28711 0.50851 0.25982 0.50785 0.28760 0.50842 0.25868 0.50839 0.25895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.246280 -0.278525 -0.271887 -0.268200 -0.101856 -0.341570 -0.352503 -0.375487 -0.316450 -0.313767 -0.288449 0.394735 -0.530367 -0.556900 0.413700 0.391160 -0.558107 -0.235817 -0.236492 -0.688019 -0.686823 0.203496 0.198762 0.193811 0.214098 0.205795 0.221176 0.191523 0.215801 0.215380 0.192851 0.206137 0.219753 0.269247 0.266648 0.271877 0.207350 0.207476 0.203365 0.204928 0.231616 0.205042 0.231665 0.204549 0.232895 0.232663 0.00000 5.10755149e-01 1.11571951e-01 1.53957820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2982 0.2836 0.3913 1.3852 -149.3829 -108.6716 -125.5551 -7.4070 5.5926 0.9911 -21.5131 19.1983 2.3148 -7.4070 5.5926 0.9911 -157.5143 -10.8843 -18.3883 -37.0748 66.7160 35.4656 19.9951 -1.3719 -2.6585 15.4178 -13362.5523 -3294.8724 -394.0220 57.8597 451.0164 41.4190 35.5441 61.1465 66.3961 -2345.8682 -1934.1979 -660.9065 84.4344 29.4811 49.6724 0 -979.0285646 6.766E-9 3.674E-5 -15.9944279,14.2734302,1.7209977,-5.5069074,4.1579625,0.7368472 C01 [X(C16H25N1O4)] 0.5107551 0.111572 0.1539578 @ -0.000022674 -0.000030309 0.000005397 -0.000060123 0.000067659 0.000060118 0.000005868 -0.000065844 0.000003995 -0.000038623 0.000062850 -0.000001066 -0.000064692 -0.000066892 0.000069684 0.000005468 -0.000043065 -0.000121904 0.000092179 0.000089060 0.000066349 -0.000089762 0.000086842 -0.000024636 0.000050853 0.000070766 0.000024904 -0.000028246 0.000008876 -0.000063971 0.000076635 -0.000057021 -0.000022395 0.000066164 0.000027506 -0.000039669 -0.000062780 0.000034991 0.000025268 -0.000005718 -0.000092945 -0.000010996 -0.000069228 0.000026489 -0.000000130 -0.000030439 -0.000095461 -0.000010072 0.000090663 0.000045393 0.000008573 0.000009553 0.000055668 -0.000007268 0.000052063 -0.000037166 0.000011103 -0.000031130 -0.000014730 -0.000005121 -0.000033143 -0.000010328 0.000003415 0.000027350 -0.000000084 0.000029006 0.000009875 0.000010444 0.000023297 -0.000024739 -0.000016715 -0.000024655 -0.000001796 -0.000025658 -0.000019071 0.000041430 -0.000004090 -0.000007558 0.000012226 -0.000037765 -0.000009277 -0.000012687 -0.000000871 0.000003130 -0.000006315 -0.000018779 -0.000008978 0.000000458 -0.000003288 0.000009150 -0.000013034 -0.000002216 0.000010565 -0.000028218 0.000002445 0.000009350 0.000014407 0.000000674 0.000007459 0.000021352 -0.000032175 0.000001338 -0.000012471 0.000039395 -0.000008724 -0.000022762 0.000002094 0.000000629 0.000010808 -0.000005808 0.000001870 0.000010090 -0.000002962 -0.000007517 0.000003336 0.000007628 0.000009342 0.000006146 0.000011915 -0.000001073 0.000006092 -0.000003970 -0.000005847 0.000011782 0.000007263 -0.000004885 0.000006927 -0.000001915 -0.000000189 0.000017229 0.000002709 0.000007810 0.000005204 0.000006973 0.000009020 0.000004422 0.000002417 0.000004229 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216221 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13376.inp" -scrdir="/scratch/" chk=000216221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000047 0.094425 0.024008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.400646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.7856436306 260 604 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588233 0.000000 11.412448 4.860321 0.000000 9.876311 4.969286 4.748944 0.000000 2.906161 3.729287 8.582458 7.475060 0.000000 2.482210 4.412643 9.109758 7.799620 1.487120 0.000000 2.484176 4.847990 9.679217 8.819016 1.486104 2.437063 0.000000 4.317964 2.403627 7.247651 6.778744 1.481882 2.476703 2.479209 0.000000 1.472061 5.808988 10.497808 8.700840 2.477838 1.537482 2.870586 3.820349 0.000000 1.473009 6.139667 10.987349 9.610759 2.473631 2.866260 1.537555 3.819461 2.406134 0.000000 5.297939 1.470019 6.180653 5.244997 2.480327 3.200845 3.762950 1.535007 4.471938 4.881972 0.000000 7.743610 1.407462 3.746778 3.747872 4.929374 5.505714 6.134260 3.732693 6.826316 7.333763 2.467271 0.000000 7.927385 2.485635 4.237381 2.489906 5.281483 5.747682 6.596347 4.385509 6.871993 7.584238 2.881057 1.414783 0.000000 8.941592 2.374425 2.486059 4.232251 6.099716 6.680411 7.201734 4.764488 8.078016 8.506603 3.727395 1.413775 2.472895 0.000000 10.159188 3.677068 1.403429 3.679283 7.344963 7.867943 8.505222 6.079735 9.209172 9.750133 4.896405 2.430691 2.836793 1.414776 0.000000 9.299184 3.750978 3.675452 1.405676 6.697023 7.111031 8.012618 5.796650 8.194534 8.975397 4.301416 2.430884 1.421829 2.829271 2.432176 0.000000 10.330186 4.224729 2.376679 2.374882 7.612922 8.066482 8.872040 6.524683 9.272528 9.969811 5.139864 2.820195 2.468631 2.463367 1.413622 1.408271 0.000000 11.585407 5.081134 1.475334 6.094295 8.758921 9.325760 9.717835 7.329819 10.791599 11.126252 6.522812 4.295077 5.151533 2.882401 2.465784 4.896704 3.731658 0.000000 9.145163 5.246695 6.095122 1.474141 7.016377 7.261380 8.357603 6.603082 7.942401 8.939878 5.101728 4.300521 2.887251 5.150355 4.901915 2.471018 3.730435 7.363879 0.000000 13.099111 6.607499 2.409342 7.135423 10.280031 10.831042 11.218710 8.844555 12.303133 12.639913 8.047412 5.785199 6.535613 4.380511 3.729983 6.083052 4.774950 1.526391 8.501595 0.000000 10.315031 6.772457 7.133144 2.408179 8.381720 8.555684 9.704334 8.073688 9.087659 10.159644 6.592829 5.789880 4.385408 6.532328 6.086021 3.733447 4.771327 8.499294 1.526599 9.496001 0.000000 3.428729 4.052944 8.504018 6.957596 2.130808 1.106029 3.398947 2.691799 2.169174 3.858376 2.879795 4.946572 5.038724 6.155056 7.236829 6.334934 7.326332 8.838908 6.415436 10.330012 7.686550 0.000000 2.767686 4.723259 9.320468 8.490441 2.159204 1.119348 2.737876 2.797134 2.178180 3.302223 3.762608 5.900164 6.338871 6.924014 8.169588 7.692853 8.517891 9.385860 8.080619 10.859118 9.411628 1.797476 0.000000 2.768116 5.161996 9.915060 9.489994 2.165883 2.746363 1.118990 2.808963 3.308492 2.175321 4.283682 6.528921 7.164033 7.462769 8.824953 8.583080 9.331324 9.804478 9.134516 11.274599 10.525476 3.762885 2.571425 0.000000 3.431780 4.832582 9.527188 8.812235 2.121859 3.394063 1.106315 2.688389 3.859582 2.171298 3.875684 6.088844 6.592302 7.095829 8.388353 7.978860 8.787508 9.538571 8.409539 11.019749 9.762530 4.231600 3.752019 1.801042 0.000000 4.632315 2.567104 7.172055 7.203081 2.171773 2.641280 3.003015 1.115916 4.130045 4.365940 2.173161 3.922237 4.769141 4.749499 6.108893 6.128074 6.705803 7.103979 7.158685 8.586936 8.646998 2.814157 2.518829 2.925206 3.382840 0.000000 4.803371 2.662326 7.296814 7.184519 2.116794 3.389231 2.535060 1.105060 4.582395 3.997769 2.155762 3.991492 4.775238 4.867663 6.209389 6.142583 6.762448 7.266858 7.095410 8.755547 8.572435 3.753952 3.648360 2.833668 2.293915 1.785178 0.000000 2.122921 5.890884 10.484797 8.233849 2.753944 2.177880 3.286925 4.101265 1.111556 2.682976 4.457495 6.766667 6.606691 8.102319 9.141925 7.874310 9.054109 10.911748 7.337234 12.428560 8.389860 2.482689 3.098730 3.999496 4.080698 4.637976 4.827512 0.000000 2.061520 6.508026 11.054439 9.204842 3.442045 2.191654 3.851488 4.654538 1.102520 3.333346 5.239768 7.468912 7.479882 8.690780 9.783627 8.748633 9.821079 11.355605 8.425201 12.845437 9.503850 2.550854 2.484087 4.092463 4.891311 4.777326 5.501518 1.810596 0.000000 2.062471 7.010509 11.842515 10.640493 3.439140 3.849671 2.192142 4.656440 3.333262 1.102506 5.833995 8.252564 8.577399 9.366532 10.644387 9.973957 10.928233 11.898273 9.988146 13.396205 11.205956 4.891260 4.089713 2.480548 2.556766 5.127286 4.661009 3.668600 4.112568 0.000000 2.123076 6.221270 10.983792 9.211737 2.744845 3.277074 2.176794 4.095314 2.679740 1.111463 4.874896 7.287454 7.360004 8.536689 9.696941 8.701482 9.781931 11.247325 8.431478 12.766647 9.567889 4.075346 3.989446 3.095669 2.480668 4.850613 4.254496 2.474608 3.667693 1.810646 0.000000 5.218869 2.120604 6.415472 4.982110 2.730657 2.925829 4.186735 2.196404 4.139112 5.094873 1.109496 2.760252 2.833901 4.069658 5.093247 4.192313 5.156506 6.883262 4.702879 8.385743 6.145193 2.249982 3.542194 4.697524 4.535120 2.582161 3.091691 4.088433 4.739015 6.128943 5.074071 0.000000 5.485590 2.129585 6.436199 4.993386 2.773169 3.717691 3.916236 2.180043 4.730876 4.882703 1.107699 2.774607 2.845103 4.087150 5.112539 4.206529 5.174578 6.905073 4.706273 8.410238 6.148253 3.471528 4.473043 4.654791 3.820277 3.092823 2.462179 4.481957 5.604403 5.823981 4.641159 1.802635 0.000000 7.183771 2.763282 5.327938 2.768794 4.706866 5.121328 6.057878 4.085737 6.088105 6.881498 2.560076 2.186774 1.090838 3.461150 3.927622 2.193280 3.457643 6.219951 2.567122 7.620542 4.083443 4.394544 5.853679 6.736917 6.113338 4.628857 4.584065 5.708312 6.705130 7.909474 6.565731 2.331167 2.330035 0.000000 8.994747 2.539444 2.803453 5.323841 6.162952 6.784208 7.122882 4.726946 8.251454 8.526802 4.007411 2.158329 3.443553 1.091710 2.209387 3.920295 3.468812 2.603264 6.210717 4.118902 7.613191 6.385557 6.876830 7.237373 6.990796 4.543574 4.704820 8.403723 8.869752 9.307662 8.676962 4.484061 4.500506 4.338420 0.000000 11.361513 5.316223 2.582610 2.580428 8.675211 9.099143 9.944411 7.611189 10.271219 11.014978 6.209751 3.911997 3.456966 3.451631 2.180553 2.176104 1.091803 4.054959 4.051882 4.789298 4.782882 8.321833 9.562213 10.418853 9.850711 7.790439 7.844696 10.013017 10.792096 11.982036 10.790994 6.181035 6.199640 4.359497 4.376864 0.000000 11.100258 4.787335 2.120875 6.338498 8.357792 8.797875 9.328910 6.929758 10.295431 10.745735 6.228716 4.169128 5.151956 2.819291 2.747669 5.080785 4.062296 1.109625 7.522507 2.188942 8.727793 8.307282 8.753961 9.323993 9.254256 6.554542 6.962164 10.506597 10.788084 11.517962 10.955873 6.511647 6.776546 6.175487 2.350247 4.519836 0.000000 11.251357 4.798230 2.121152 6.346311 8.391252 9.111565 9.231411 6.940480 10.569359 10.669818 6.242098 4.179031 5.161545 2.827534 2.753504 5.088997 4.068610 1.109578 7.530568 2.189008 8.735215 8.735997 9.188773 9.322276 8.945909 6.785830 6.721640 10.688487 11.217211 11.382121 10.785770 6.770490 6.547249 6.184140 2.356945 4.524402 1.801364 0.000000 8.463061 4.975402 6.349132 2.121907 6.469935 6.519518 7.874728 6.145903 7.179404 8.411063 4.690914 4.184570 2.831228 5.162045 5.095639 2.760048 4.069352 7.531705 1.110135 8.737804 2.187600 5.596365 7.309670 8.607119 8.065046 6.622516 6.786681 6.619583 7.565593 9.489840 7.969309 4.082779 4.463218 2.325912 6.172782 4.523773 7.526674 7.747624 0.000000 8.649862 4.975904 6.346048 2.121631 6.501837 6.926227 7.748951 6.147776 7.555634 8.303167 4.695836 4.183588 2.830737 5.159733 5.092844 2.758645 4.066951 7.529793 1.110007 8.737396 2.188132 6.203436 7.816099 8.596654 7.699297 6.843110 6.530257 6.891636 8.155193 9.314611 7.721795 4.470277 4.090922 2.323646 6.170238 4.521361 7.737323 7.532984 1.802866 0.000000 13.511167 7.066945 2.660887 7.156957 10.741608 11.165096 11.766952 9.339400 12.627900 13.154890 8.472593 6.160186 6.787659 4.800445 3.995576 6.209469 4.867409 2.175704 8.555049 1.103334 9.459233 10.579451 11.180723 11.821655 11.652120 9.034927 9.366524 12.751982 13.095026 13.957095 13.283963 8.677288 8.885768 7.870366 4.664158 4.736978 2.534018 3.105440 8.743441 8.925740 0.000000 13.418258 7.067107 3.382846 8.131552 10.634576 11.201105 11.475488 9.169229 12.704056 12.942314 8.533514 6.422967 7.322404 5.011435 4.599921 7.010854 5.757916 2.170908 9.460615 1.105310 10.513766 10.776141 11.136596 11.435567 11.261822 8.828081 9.015512 12.908660 13.245566 13.638028 13.145104 8.932504 8.957237 8.389332 4.527907 5.855253 2.535320 2.535370 9.651902 9.652023 1.792978 0.000000 13.635315 7.074872 2.661478 7.164206 10.768098 11.412758 11.690989 9.347918 12.851231 13.094026 8.482966 6.167406 6.795407 4.805804 4.000026 6.216582 4.873031 2.176094 8.562503 1.103378 9.466385 10.917514 11.522515 11.820935 11.411153 9.203502 9.191053 12.901795 13.448843 13.846645 13.145659 8.872375 8.714014 7.877640 4.668076 4.741574 3.105701 2.534668 8.933440 8.750930 1.788463 1.792934 0.000000 10.054187 7.256756 8.130898 3.382056 8.378645 8.487685 9.661151 8.265373 8.835349 9.950558 6.859058 6.430586 5.017455 7.322130 7.015620 4.605124 5.755628 9.459974 2.171775 10.514972 1.105322 7.644217 9.407978 10.537668 9.757964 8.901912 8.802756 8.046951 9.217462 10.988288 9.286744 6.352859 6.352170 4.496635 8.380796 5.849671 9.643498 9.651733 2.532768 2.535860 10.499146 11.513293 10.507032 0.000000 11.042546 7.221410 7.156839 2.661173 9.008096 9.324066 10.272554 8.632408 9.882338 10.767044 7.142753 6.167080 4.807778 6.786374 6.214640 4.000388 4.865906 8.555688 2.175801 9.463047 1.103266 8.511471 10.194493 11.118653 10.222671 9.253970 9.015270 9.163739 10.372977 11.781611 10.133651 6.837211 6.602111 4.629703 7.868089 4.732358 8.919307 8.743675 3.104608 2.532225 9.469080 10.502482 9.305343 1.793051 0.000000 10.900401 7.219760 7.154749 2.657709 8.986457 9.030018 10.368299 8.631283 9.602473 10.851895 7.139462 6.165605 4.806221 6.784924 6.212739 3.998009 4.863410 8.552795 2.175437 9.458357 1.103312 8.084740 9.815913 11.127691 10.499760 9.093210 9.201160 8.965413 9.922464 11.921621 10.324412 6.592694 6.837428 4.630336 7.866936 4.729322 8.734415 8.923565 2.533320 3.104672 9.293543 10.497446 9.470582 1.793073 1.788194 0.000000 C16H25NO4 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,6,7,8,9,10,11,17,14,13,15,16,12,5,1,3,4,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:46OOOONCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s3s14;s4s13;s15s16;s3;s4;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3701989 0.1094573 0.0870293 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= 15576 NPrTT= 78331 LenC2= 12367 LenP2D= 37656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.58D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.694435605264 -978.803429688560 -0.108994083297 -979.011877330479 -0.208447641919 -979.018029656525 -0.006152326047 -979.027395522543 -0.009365866018 -979.028401344860 -0.001005822317 -979.028450431155 -0.000049086295 -979.028456923611 -0.000006492456 -979.028532133946 -0.000075210335 -979.028534499510 -0.000002365564 -979.028533958547 0.000000540962 -979.028534637312 -0.000000678765 -979.028534643511 -0.000000006199 -979.028534643735 -0.000000000224 -979.028534643778 -0.000000000043 -979.028534643795 -0.000000000017 -979.028534644 16 9.742772097931e+02 -5.534015195391e+03 1.955923807324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 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= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.20D+02 8.98D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.23D+02 2.96D+00. 138 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.26D-01 6.41D-02. 138 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.81D-04 1.34D-03. 73 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.62D-08 1.49D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.15D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 9.76D-16 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.788 14.868 224.977 -5.352 3.034 134.922 379.773 6.404 371.942 -8.161 3.402 220.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4553.600S 2017-11-22T20:37:43.000+01:00 -18.78837 -18.78320 -18.78115 -18.76098 -14.00193 -9.96349 -9.96071 -9.95881 -9.95412 -9.95354 -9.95023 -9.94267 -9.94183 -9.92888 -9.92760 -9.92728 -9.89671 -9.89180 -9.89083 -9.88910 -9.88471 -0.96480 -0.95933 -0.95709 -0.93457 -0.84669 -0.76910 -0.71079 -0.70408 -0.70260 -0.68961 -0.65715 -0.65489 -0.62089 -0.59086 -0.58437 -0.56264 -0.55625 -0.53247 -0.51689 -0.50828 -0.49198 -0.45581 -0.45033 -0.44254 -0.43685 -0.42799 -0.42708 -0.42400 -0.42344 -0.42061 -0.41836 -0.40783 -0.38646 -0.36214 -0.36009 -0.35841 -0.35520 -0.35275 -0.34912 -0.34511 -0.33912 -0.33570 -0.33476 -0.33276 -0.32612 -0.32015 -0.31645 -0.30636 -0.28930 -0.28803 -0.28291 -0.27566 -0.27303 -0.25919 -0.22335 -0.20607 -0.18633 -0.17822 -0.17571 -0.01732 -0.01247 0.03703 0.05378 0.06049 0.06723 0.07745 0.08215 0.08784 0.09132 0.09212 0.09936 0.10332 0.10806 0.11660 0.12109 0.12466 0.12933 0.13139 0.13913 0.14662 0.15104 0.15608 0.15961 0.16031 0.16391 0.16694 0.16740 0.17540 0.17635 0.18001 0.18426 0.18529 0.18809 0.18857 0.19440 0.19729 0.20287 0.20456 0.20808 0.21628 0.22070 0.22782 0.22883 0.24164 0.24558 0.25713 0.26508 0.27086 0.27344 0.27595 0.27885 0.28217 0.28648 0.29260 0.29412 0.30435 0.30976 0.31739 0.31932 0.32278 0.32507 0.33050 0.33833 0.33968 0.35204 0.35906 0.36575 0.37293 0.37693 0.38597 0.38926 0.39237 0.40386 0.40944 0.41913 0.42141 0.43218 0.43513 0.43637 0.44441 0.44987 0.45682 0.47493 0.47783 0.49136 0.49373 0.50461 0.51248 0.53486 0.56506 0.59222 0.60038 0.60765 0.62540 0.63839 0.67211 0.68463 0.69051 0.73813 0.75467 0.76672 0.79606 0.81924 0.82765 0.83422 0.84787 0.85433 0.86632 0.87204 0.87402 0.88231 0.89690 0.90645 0.91805 0.92912 0.93802 0.94565 0.94734 0.95956 0.96773 0.98349 0.98799 1.02415 1.03650 1.05045 1.05732 1.07194 1.07381 1.07667 1.08140 1.08298 1.08531 1.09304 1.09711 1.10428 1.11463 1.12280 1.12852 1.13313 1.15747 1.16841 1.18547 1.20772 1.21454 1.22416 1.24846 1.27957 1.29082 1.33005 1.35686 1.39001 1.47511 1.48421 1.53545 1.70350 1.73769 1.83096 1.84979 22.28240 22.45871 22.50104 22.50438 22.52381 22.54532 22.55586 22.56191 22.59098 22.62815 22.63166 22.64164 22.64728 22.69828 22.72043 22.79537 31.52300 41.52034 41.53776 41.58440 41.59442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 H -0.246291 -0.278540 -0.271910 -0.268211 -0.101855 -0.341562 -0.352524 -0.375411 -0.316455 -0.313730 -0.288334 0.394766 -0.530448 -0.557009 0.413861 0.391115 -0.558059 -0.235830 -0.236477 -0.688027 -0.686830 0.203488 0.198754 0.193809 0.214105 0.205775 0.221162 0.191517 0.215808 0.215371 0.192837 0.206087 0.219707 0.269238 0.266672 0.271870 0.207349 0.207476 0.203357 0.204929 0.231621 0.205045 0.231667 0.204554 0.232897 0.232664 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 O O O O N C C C C C C C C C C C C C C C C -0.246291 -0.278540 -0.271910 -0.268211 -0.101855 0.060680 0.055390 0.051526 0.090870 0.094478 0.137460 0.394766 -0.261211 -0.290337 0.413861 0.391115 -0.286189 0.178995 0.171809 -0.019694 -0.016715 0.00000 5.04067322e-01 -1.24546232e-01 -1.65281622e-01 2.51788177e+02 1.48680738e+01 2.24977068e+02 -5.35198066e+00 3.03396312e+00 1.34921765e+02 -5.4977 -0.7024 -0.0009 -0.0005 0.0001 5.1746 19.5496 28.7685 32.5586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4296 28.6883 32.4772 44.6556 71.1293 76.2013 89.4906 95.1648 104.3588 109.0098 131.8641 159.4152 191.6545 212.5982 230.0488 234.4239 242.3570 245.1870 248.1697 254.6781 292.7203 297.3980 324.8209 340.6184 371.4867 397.5998 430.2661 466.6089 472.7846 514.8400 557.5926 594.5425 599.2016 604.8038 616.4562 654.1109 677.3818 767.1077 784.1480 805.3887 815.8371 822.3695 825.2716 834.0168 838.6514 842.1026 855.2054 872.2435 897.6921 937.1088 977.0236 997.5124 1001.9764 1027.9383 1037.9749 1039.0908 1048.8693 1051.8242 1060.6418 1082.3909 1092.6446 1109.4028 1115.8397 1117.3222 1130.5565 1135.2299 1135.5445 1137.9573 1147.9167 1151.3807 1191.3013 1205.9473 1256.6503 1260.3931 1262.0286 1263.8206 1271.1804 1289.7107 1294.1958 1299.1259 1322.1381 1334.8968 1350.8975 1359.8472 1366.6069 1370.8298 1374.5782 1395.9450 1397.7298 1400.3730 1407.4009 1443.9162 1446.5274 1448.5546 1450.1173 1460.3457 1460.4515 1460.6803 1461.8620 1474.0519 1478.3890 1480.3726 1486.1613 1490.8962 1491.8026 1591.6473 1623.1378 2867.2605 2874.6724 2906.2075 2948.6414 2953.8135 2954.4223 2958.0700 2959.4808 2996.1021 2996.5121 3005.9137 3012.1754 3022.6306 3028.7377 3032.9297 3052.1079 3081.2140 3084.4354 3093.2361 3093.7296 3105.1063 3105.6891 3186.1023 3188.7538 3190.2213 4.3855 3.2429 4.5193 3.8222 3.6768 3.5796 3.7706 3.3803 1.7194 2.0319 2.1009 3.8721 5.0327 5.0726 2.8301 2.0941 1.7577 1.9230 2.0087 1.9562 4.1311 3.3822 2.3734 3.7876 3.1153 2.1851 5.1590 3.5435 3.4491 4.5256 4.5881 4.0122 3.8076 2.4083 4.9547 4.6445 1.6686 3.5902 1.5989 2.8477 1.3603 1.3531 3.1160 1.1345 1.2645 1.5538 1.8353 3.2034 2.2666 5.8029 6.0332 2.6298 2.6123 2.2021 3.8695 2.9136 2.3860 2.4017 1.8293 2.4634 3.3918 2.2991 2.1264 2.1688 2.4145 1.4339 1.4349 2.5254 1.9085 1.8206 1.0628 1.3160 1.3694 1.1447 1.1688 1.2738 1.2740 1.2512 1.3175 3.2489 1.4263 1.2423 1.3193 1.3641 1.4036 1.2696 1.4708 1.6372 1.2817 1.3891 3.2329 1.0820 3.3376 1.0811 1.0958 1.0403 1.1542 1.0400 1.9820 1.1299 1.0610 1.1228 1.1332 1.0984 1.1369 6.1291 7.5746 1.0704 1.0691 1.0692 1.0551 1.0666 1.0554 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