Gaussian 09 GINC-KIMIK2025 CBGUSER 000223658 EM64L-G09RevD.01 3-Dec-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 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24402.inp" -scrdir="/scratch/" chk=000223658.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 000223658 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 17 18 19 20 15 16 11 12 15 13 14 16 8 9 21 22 10 23 24 15 25 26 16 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 41 42 43 44 1.4448 1.4403 1.4403 1.4448 1.2216 1.2216 1.4902 1.4837 1.4124 1.4837 1.4902 1.4124 1.5303 1.5344 1.1092 1.1098 1.5344 1.1092 1.1098 1.5148 1.1101 1.1093 1.5148 1.1093 1.1101 1.5363 1.1125 1.1167 1.54 1.1075 1.1169 1.54 1.1075 1.1169 1.5363 1.1125 1.1167 1.1048 1.1038 1.1033 1.105 1.1033 1.105 1.1048 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 17 19 11 11 12 13 13 14 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 15 15 25 8 8 8 16 16 27 5 5 5 17 17 29 5 5 5 18 18 31 6 6 6 19 19 33 6 6 6 20 20 35 3 3 5 4 4 6 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 12 15 15 14 16 16 9 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 5 9 9 6 10 10 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 113.3018 113.3017 112.2446 117.9254 123.6075 112.2448 123.6084 117.9256 111.2011 110.7644 110.7978 109.4567 109.4628 104.9678 111.201 110.7645 110.7977 109.4563 109.4634 104.9678 110.4446 109.7907 109.9426 110.3527 109.911 106.317 110.4447 109.9429 109.7904 109.9137 110.3499 106.317 110.5885 107.9217 109.5272 110.6484 110.6849 107.374 110.3368 111.6962 107.5381 111.0957 109.5422 106.4773 110.3368 111.6964 107.5382 111.0956 109.5422 106.4773 110.5884 107.9218 109.5272 110.6483 110.6849 107.374 118.9073 123.4468 117.4655 118.9072 123.447 117.4653 110.8233 102.0174 108.9866 112.3605 112.1287 110.0359 110.2566 109.2051 102.2374 112.2594 112.321 110.0809 110.2566 109.2052 102.2374 112.2593 112.3211 110.0809 110.8233 102.0174 108.9866 112.3605 112.1287 110.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 18 18 18 17 17 17 20 20 20 19 19 19 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 37 38 12 39 40 13 41 42 14 43 44 17 29 30 17 29 30 18 31 32 18 31 32 3 9 3 9 19 33 34 19 33 34 20 35 36 20 35 36 4 10 4 10 10 23 24 10 23 24 10 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 3 5 3 5 3 5 4 6 4 6 4 6 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 -57.4548 -177.2632 66.3978 58.2339 -65.5542 177.8569 58.2341 -65.5539 177.8571 -57.455 -177.2633 66.3976 -53.2005 67.9567 -175.4481 100.1291 -138.7137 -22.1184 54.1211 178.2177 -65.3025 -97.4423 26.6543 143.1341 12.307 -172.4035 162.3843 -22.3262 54.121 178.2174 -65.3026 -97.4451 26.6514 143.1313 -53.2005 67.9567 -175.4479 100.1319 -138.7109 -22.1156 162.387 -22.325 12.3069 -172.4051 -179.4019 -57.4533 58.6174 -57.4528 64.4958 -179.4335 58.618 -179.4334 -63.3627 -177.5518 60.5359 -56.0921 59.7425 -62.1698 -178.7979 -54.7996 -176.7119 66.66 -177.5363 -56.073 60.5551 59.7582 -178.7786 -62.1505 -54.7839 66.6794 -176.6925 4.7796 -170.2778 126.36 -48.6974 -116.6988 68.2438 4.7475 -170.3084 -116.7331 68.211 126.3258 -48.7302 53.4539 166.8649 -68.5799 -66.0732 47.3379 171.8931 175.0207 -71.5682 52.987 -55.3999 66.6005 -168.7129 -179.8418 -57.8414 66.8452 62.8017 -175.1979 -50.5113 -55.3998 66.6005 -168.7129 -179.8418 -57.8414 66.8452 62.8018 -175.1979 -50.5113 53.454 166.8649 -68.5798 -66.0732 47.3378 171.8931 175.0208 -71.5683 52.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11011 LenP2D= 34253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.49D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00259 0.00311 0.00316 0.00415 0.00571 0.00574 0.00587 0.00677 0.00902 0.00936 0.01463 0.01482 0.01568 0.02397 0.02849 0.03166 0.03230 0.03545 0.03597 0.03972 0.04117 0.04138 0.04196 0.04593 0.04799 0.04806 0.04871 0.04972 0.05056 0.05139 0.05382 0.05407 0.05443 0.05458 0.05717 0.05804 0.06191 0.06203 0.06271 0.06406 0.08234 0.08237 0.08804 0.08831 0.08907 0.08980 0.08991 0.09031 0.09052 0.09212 0.09311 0.09416 0.10884 0.10888 0.11558 0.11593 0.11628 0.11988 0.12136 0.12237 0.12903 0.12964 0.13219 0.13260 0.16396 0.16663 0.16776 0.17569 0.21847 0.21882 0.21913 0.22398 0.22963 0.23228 0.24367 0.24996 0.25002 0.25332 0.26245 0.27448 0.27493 0.28479 0.28720 0.29011 0.29030 0.29435 0.30872 0.30938 0.31590 0.31885 0.31900 0.31916 0.32230 0.32296 0.32341 0.32465 0.32498 0.32597 0.32619 0.32622 0.32650 0.32680 0.32687 0.32700 0.32844 0.32895 0.33024 0.33126 0.33137 0.33160 0.33199 0.33253 0.33272 0.33316 0.33324 0.33470 0.34656 0.37585 0.37928 0.38464 0.39605 0.43656 0.44604 0.82898 0.94674 RFO step: Lambda=-9.90488036D-09. 1 2 0.00039385 0.00000008 0.00000015 0.00000014 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 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 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.79194 2.77759 2.77765 2.79194 2.40492 2.40491 2.79801 2.79059 2.63640 2.79057 2.79799 2.63640 2.91555 2.91280 2.09132 2.09122 2.91278 2.09132 2.09121 2.90536 2.09639 2.09684 2.90538 2.09685 2.09639 2.90819 2.09537 2.08428 2.92112 2.08056 2.09700 2.92106 2.08052 2.09698 2.90825 2.09536 2.08428 2.08261 2.09989 2.10207 2.08367 2.10209 2.08367 2.08261 2.09988 1.92210 1.92232 1.98445 2.09193 2.20666 1.98417 2.20682 2.09209 1.95269 1.92831 1.92961 1.90240 1.90220 1.84527 1.95254 1.92835 1.92962 1.90245 1.90221 1.84531 1.95678 1.91316 1.90968 1.91365 1.91504 1.85263 1.95690 1.90958 1.91319 1.91496 1.91368 1.85261 1.91834 1.90562 1.87901 1.91099 1.94716 1.90208 1.91493 1.93329 1.90861 1.91703 1.90037 1.88912 1.91485 1.93346 1.90840 1.91718 1.90034 1.88912 1.91812 1.90564 1.87906 1.91109 1.94712 1.90216 2.10973 2.12531 2.04815 2.10972 2.12533 2.04813 1.93841 1.83759 1.91402 1.94075 1.91882 1.91267 1.94070 1.91833 1.84177 1.91307 1.93640 1.91248 1.94055 1.91843 1.84172 1.91303 1.93657 1.91244 1.93857 1.83752 1.91408 1.94074 1.91870 1.91267 -1.02751 -3.12992 1.09685 1.02769 -1.09385 3.12867 1.02726 -1.09421 3.12834 -1.02700 -3.12943 1.09736 -0.94198 1.15448 -3.06615 2.21677 -1.96995 0.09260 0.93897 3.05833 -1.14425 -2.22112 -0.10176 1.97884 -0.03067 3.10670 3.13045 -0.01536 0.94002 3.05964 -1.14298 -2.21773 -0.09811 1.98245 -0.94270 1.15377 -3.06673 2.21388 -1.97284 0.08985 3.12958 -0.01602 -0.02907 3.10851 3.12888 -1.03134 1.00532 -1.03134 1.09164 3.12829 1.00524 3.12822 -1.11831 3.12492 0.99545 -1.02947 0.98710 -1.14236 3.11590 -1.01894 3.13477 1.10985 3.12522 -1.02926 0.99560 0.98741 3.11611 -1.14221 -1.01872 1.10999 3.13485 0.04467 -3.09266 2.17386 -0.96347 -2.08105 1.06480 0.04363 -3.09391 -2.08200 1.06364 2.17296 -0.96458 0.96913 3.00934 -1.15243 -1.12407 0.91615 3.03756 3.05211 -1.19086 0.93055 -0.97108 1.15354 -3.01519 -3.10018 -0.97557 1.13889 1.11719 -3.04138 -0.92692 -0.97145 1.15317 -3.01552 -3.10082 -0.97620 1.13830 1.11649 -3.04208 -0.92758 0.96910 3.00931 -1.15256 -1.12405 0.91616 3.03748 3.05198 -1.19099 0.93033 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00011 0.00013 0.00010 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00003 -0.00007 0.00004 -0.00007 0.00004 -0.00007 0.00006 0.00005 0.00005 0.00004 0.00006 0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 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0.00037 0.00038 0.00039 0.00038 0.00039 0.00041 0.00039 0.00040 0.00041 0.00012 0.00020 0.00019 0.00010 0.00018 0.00017 0.00012 0.00021 0.00020 0.00014 0.00022 0.00021 0.00014 0.00021 0.00021 0.00015 0.00023 0.00023 -0.00025 -0.00013 -0.00028 -0.00017 -0.00027 -0.00015 -0.00021 -0.00009 -0.00023 -0.00011 -0.00022 -0.00011 -0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00009 -0.00002 -0.00001 -0.00006 0.00006 0.00005 0.00006 0.00004 0.00003 0.00004 0.00009 0.00007 0.00008 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00006 -0.00003 -0.00008 -0.00009 -0.00005 -0.00011 -0.00007 -0.00004 -0.00009 -0.00006 0.00000 0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00001 0.00002 -0.00002 0.00002 0.00006 -0.00007 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00005 -0.00007 0.00003 0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00004 0.00007 0.00014 0.00016 0.00013 0.00024 0.00027 0.00023 -0.00013 -0.00011 -0.00015 -0.00025 -0.00023 -0.00026 -0.00018 -0.00019 -0.00006 -0.00007 -0.00005 -0.00003 -0.00007 0.00009 0.00011 0.00008 0.00013 0.00013 0.00012 -0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00019 0.00008 0.00046 0.00047 0.00048 0.00048 0.00049 0.00050 0.00048 0.00049 0.00050 0.00025 0.00030 0.00030 0.00023 0.00028 0.00028 0.00025 0.00031 0.00031 0.00024 0.00032 0.00031 0.00024 0.00031 0.00030 0.00026 0.00033 0.00032 -0.00021 -0.00020 -0.00025 -0.00023 -0.00023 -0.00022 -0.00015 -0.00004 -0.00018 -0.00007 -0.00016 -0.00005 -0.00004 -0.00002 -0.00008 -0.00009 -0.00007 -0.00012 -0.00003 -0.00001 -0.00006 0.00006 0.00008 0.00008 0.00003 0.00005 0.00004 0.00007 0.00009 0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00013 -0.00008 -0.00014 -0.00015 -0.00010 -0.00015 -0.00010 -0.00005 -0.00010 2.79188 2.77760 2.77767 2.79189 2.40491 2.40490 2.79803 2.79058 2.63641 2.79053 2.79803 2.63640 2.91553 2.91281 2.09132 2.09122 2.91280 2.09133 2.09121 2.90538 2.09639 2.09684 2.90538 2.09684 2.09639 2.90817 2.09537 2.08429 2.92110 2.08056 2.09700 2.92103 2.08054 2.09698 2.90824 2.09536 2.08429 2.08261 2.09990 2.10207 2.08367 2.10209 2.08367 2.08262 2.09988 1.92209 1.92233 1.98448 2.09189 2.20667 1.98421 2.20676 2.09211 1.95271 1.92830 1.92962 1.90241 1.90216 1.84527 1.95255 1.92835 1.92964 1.90246 1.90218 1.84531 1.95678 1.91316 1.90966 1.91361 1.91509 1.85264 1.95692 1.90956 1.91321 1.91502 1.91361 1.85260 1.91836 1.90565 1.87901 1.91099 1.94715 1.90203 1.91497 1.93330 1.90860 1.91702 1.90037 1.88909 1.91486 1.93344 1.90840 1.91721 1.90035 1.88910 1.91815 1.90564 1.87908 1.91108 1.94711 1.90213 2.10969 2.12533 2.04816 2.10974 2.12538 2.04806 1.93844 1.83761 1.91402 1.94070 1.91884 1.91264 1.94071 1.91833 1.84176 1.91309 1.93639 1.91247 1.94055 1.91843 1.84172 1.91307 1.93655 1.91243 1.93861 1.83755 1.91407 1.94071 1.91870 1.91264 -1.02753 -3.12991 1.09689 1.02769 -1.09389 3.12865 1.02728 -1.09424 3.12832 -1.02694 -3.12939 1.09742 -0.94184 1.15465 -3.06603 2.21701 -1.96968 0.09283 0.93883 3.05822 -1.14440 -2.22137 -0.10198 1.97858 -0.03086 3.10650 3.13039 -0.01544 0.93996 3.05960 -1.14305 -2.21764 -0.09800 1.98253 -0.94257 1.15389 -3.06662 2.21388 -1.97284 0.08983 3.12961 -0.01609 -0.02889 3.10859 3.12933 -1.03087 1.00580 -1.03086 1.09213 3.12879 1.00572 3.12871 -1.11781 3.12517 0.99575 -1.02917 0.98733 -1.14208 3.11618 -1.01869 3.13508 1.11016 3.12546 -1.02894 0.99591 0.98764 3.11643 -1.14190 -1.01846 1.11032 3.13517 0.04446 -3.09286 2.17362 -0.96370 -2.08128 1.06458 0.04349 -3.09395 -2.08218 1.06357 2.17281 -0.96463 0.96909 3.00932 -1.15251 -1.12416 0.91608 3.03743 3.05208 -1.19086 0.93049 -0.97101 1.15362 -3.01511 -3.10015 -0.97552 1.13893 1.11726 -3.04129 -0.92684 -0.97146 1.15318 -3.01551 -3.10083 -0.97618 1.13831 1.11649 -3.04206 -0.92756 0.96896 3.00923 -1.15270 -1.12420 0.91607 3.03732 3.05188 -1.19103 0.93022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001471 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933638e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 17 18 19 20 15 16 11 12 15 13 14 16 8 9 21 22 10 23 24 15 25 26 16 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 41 42 43 44 1.4774 1.4698 1.4699 1.4774 1.2726 1.2726 1.4806 1.4767 1.3951 1.4767 1.4806 1.3951 1.5428 1.5414 1.1067 1.1066 1.5414 1.1067 1.1066 1.5374 1.1094 1.1096 1.5375 1.1096 1.1094 1.5389 1.1088 1.103 1.5458 1.101 1.1097 1.5458 1.101 1.1097 1.539 1.1088 1.103 1.1021 1.1112 1.1124 1.1026 1.1124 1.1026 1.1021 1.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 17 19 11 11 12 13 13 14 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 15 15 25 8 8 8 16 16 27 5 5 5 17 17 29 5 5 5 18 18 31 6 6 6 19 19 33 6 6 6 20 20 35 3 3 5 4 4 6 1 1 1 11 11 37 1 1 1 12 12 39 2 2 2 13 13 41 2 2 2 14 14 43 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 12 15 15 14 16 16 9 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 5 9 9 6 10 10 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 110.1282 110.1408 113.7005 119.8586 126.4325 113.6848 126.4412 119.8676 111.8807 110.4838 110.5584 108.9998 108.9882 105.7264 111.8725 110.4865 110.5589 109.0026 108.9889 105.7285 112.1151 109.6159 109.4163 109.6443 109.7239 106.1478 112.1222 109.4108 109.6178 109.7193 109.646 106.1467 109.9128 109.1838 107.6592 109.4918 111.5638 108.9811 109.7174 110.7694 109.3554 109.8375 108.8833 108.2387 109.7129 110.7792 109.3433 109.8464 108.8813 108.2384 109.9002 109.1849 107.6621 109.4977 111.562 108.9856 120.8784 121.7711 117.3501 120.878 121.7725 117.3491 111.0629 105.286 109.6654 111.1967 109.9403 109.5881 111.194 109.9124 105.5257 109.6106 110.9475 109.577 111.1856 109.918 105.5227 109.6087 110.9576 109.5748 111.0719 105.282 109.6686 111.1959 109.9334 109.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 18 18 18 17 17 17 20 20 20 19 19 19 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 37 38 12 39 40 13 41 42 14 43 44 17 29 30 17 29 30 18 31 32 18 31 32 3 9 3 9 19 33 34 19 33 34 20 35 36 20 35 36 4 10 4 10 10 23 24 10 23 24 10 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 3 5 3 5 3 5 4 6 4 6 4 6 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 -58.8721 -179.3313 62.8451 58.8822 -62.6732 179.2593 58.8578 -62.6934 179.2407 -58.8426 -179.3034 62.8739 -53.9715 66.147 -175.6776 127.0117 -112.8698 5.3056 53.799 175.2296 -65.5608 -127.2608 -5.8302 113.3794 -1.7574 178.0007 179.3615 -0.8803 53.859 175.3043 -65.4882 -127.0668 -5.6215 113.586 -54.0126 66.106 -175.7109 126.8462 -113.0352 5.1479 179.3119 -0.9181 -1.6658 178.1042 179.2714 -59.0912 57.6006 -59.0912 62.5462 179.2381 57.5962 179.2336 -64.0746 179.0447 57.0351 -58.9844 56.5569 -65.4526 178.5279 -58.3811 179.6093 63.5898 179.0618 -58.9721 57.044 56.5742 178.5402 -65.4437 -58.3683 63.5978 179.6139 2.5597 -177.1962 124.5531 -55.2028 -119.2355 61.0087 2.4999 -177.2679 -119.2898 60.9423 124.5017 -55.2662 55.5271 172.4227 -66.0295 -64.4044 52.4913 174.0391 174.8732 -68.2311 53.3167 -55.6386 66.0928 -172.7577 -177.6273 -55.8958 65.2536 64.0104 -174.2581 -53.1087 -55.66 66.0716 -172.7765 -177.6639 -55.9323 65.2196 63.9703 -174.2982 -53.1463 55.5251 172.421 -66.0367 -64.4036 52.4923 174.0346 174.8656 -68.2385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.067302 0.000000 4.563560 9.652302 0.000000 9.652612 4.563602 7.021550 0.000000 2.855010 11.038870 2.270596 7.631124 0.000000 11.039134 2.855008 7.631152 2.270592 8.775521 0.000000 6.217924 7.277875 2.757881 4.276099 3.806767 5.023276 0.000000 7.278092 6.217781 4.276118 2.757863 5.023244 3.806807 1.530347 0.000000 4.862222 8.627938 2.413911 5.145518 2.502650 6.313806 1.534372 2.528757 0.000000 8.628239 4.862258 5.145543 2.413914 6.313752 2.502646 2.528757 1.534372 3.893024 0.000000 2.454738 12.158580 2.724044 9.005431 1.490153 10.011401 4.988649 6.335208 3.865049 7.516110 0.000000 2.445834 11.499779 3.628482 7.717603 1.483708 9.187910 4.493732 5.386628 2.976460 6.838001 2.468990 0.000000 11.499968 2.445834 7.717559 3.628491 9.187843 1.483708 5.386607 4.493733 6.837986 2.976466 10.284963 9.801504 0.000000 12.158813 2.454738 9.005412 2.724044 10.011381 1.490153 6.335203 4.988659 7.516115 3.865050 11.299604 10.285012 2.468992 0.000000 3.963257 9.718825 1.221643 6.575318 1.412444 7.525918 2.504534 3.865911 1.514808 5.033076 2.487360 2.552701 7.845996 8.814497 0.000000 9.719109 3.963285 6.575324 1.221642 7.525885 1.412442 3.865907 2.504536 5.033075 1.514809 8.814502 7.846033 2.552709 2.487361 6.331074 0.000000 1.444832 12.689535 3.632461 9.608156 2.488113 10.729863 5.779261 7.045174 4.623166 8.252922 1.536260 2.882160 11.015932 11.955988 3.391621 9.492025 0.000000 1.440291 12.055715 4.325213 8.427800 2.482208 9.968168 5.353396 6.212003 3.916504 7.639271 2.885336 1.540043 10.559455 11.009013 3.428290 8.606104 2.410050 0.000000 12.055712 1.440292 8.427476 4.325256 9.967884 2.482207 6.211768 5.353242 7.638954 3.916545 11.008764 10.559249 1.540043 2.885337 8.605803 3.428321 11.570024 11.134066 0.000000 12.689582 1.444832 9.607889 3.632502 10.729637 2.488112 7.044978 5.779125 8.252647 4.623195 11.955798 11.015779 2.882161 1.536260 9.491777 3.391646 12.465171 11.570072 2.410049 0.000000 6.683247 7.498160 2.729471 4.770389 4.025308 5.161132 1.109232 2.185401 2.172217 2.769223 5.086514 4.921232 5.366835 6.562093 2.744423 4.187843 6.100428 5.954378 6.361851 7.385666 0.000000 6.242982 7.120050 2.605188 4.702966 4.087455 5.219101 1.109805 2.186257 2.172724 2.779204 5.057204 4.899264 5.359740 6.547202 2.705209 4.168978 5.663285 5.508466 5.959918 7.037646 1.760101 0.000000 7.498110 6.683369 4.770391 2.729473 5.160934 4.025594 2.185402 1.109232 2.769229 2.172212 6.561917 5.366629 4.921497 5.086778 4.187774 2.744547 7.385633 6.361822 5.954475 6.100530 2.567666 3.110579 0.000000 7.120513 6.242527 4.702994 2.605142 5.219261 4.087279 2.186255 1.109804 2.779198 2.172730 6.547405 5.360004 4.899015 5.056977 4.169062 2.705095 7.038043 5.960400 5.508017 5.662859 3.110576 2.561808 1.760099 0.000000 5.173347 8.992038 3.163346 5.166730 2.728809 6.467756 2.177147 2.780332 1.110076 4.197312 4.184837 2.925812 7.136681 7.609008 2.167163 5.181339 5.101730 4.150227 8.087506 8.511320 2.522286 3.093008 2.558480 3.133808 0.000000 4.612279 8.651676 3.109029 5.053603 2.856834 6.484403 2.178502 2.746823 1.109282 4.182449 4.195758 2.897756 7.114562 7.558076 2.160942 5.129757 4.608809 3.484195 7.756336 8.173030 3.093612 2.554904 3.063488 2.532440 1.776146 0.000000 8.652131 4.612135 5.053436 3.109244 6.484349 2.856626 2.746675 2.178503 4.182353 1.109279 7.558066 7.114674 2.897361 4.195652 5.129666 2.160975 8.173389 7.756825 3.483970 4.608782 3.063238 2.532292 3.093606 2.555046 4.733804 4.394947 0.000000 8.992268 5.173727 5.166970 3.163157 6.467673 2.728965 2.780485 2.177146 4.197411 1.110079 7.608995 7.136582 2.926219 4.184935 5.181435 2.167130 8.511596 8.087726 4.150708 5.101970 2.558648 3.134056 2.522148 3.093005 4.383549 4.733978 1.776146 0.000000 2.780522 13.005524 3.600501 9.694717 2.116218 10.737317 5.753119 7.053492 4.571881 8.266363 1.112468 2.765354 11.054189 12.020909 3.298920 9.539510 2.191576 3.335657 11.869111 12.768242 5.741359 5.959888 7.137273 7.323039 4.654546 4.965805 8.407239 8.281236 0.000000 3.420675 11.929384 2.281447 9.111536 2.140105 9.872527 4.907171 6.370960 4.078612 7.378418 1.116713 3.428748 9.989060 11.229614 2.570339 8.771584 2.195247 3.881796 10.702901 11.857017 4.843319 4.843202 6.696518 6.701885 4.521872 4.576747 7.328087 7.370144 1.796262 0.000000 3.409726 10.799483 3.934262 6.818254 2.154723 8.427618 4.054844 4.680123 2.537419 6.189574 3.440418 1.107484 9.165294 9.445446 2.726568 7.057491 3.897137 2.196820 9.948858 10.218151 4.587004 4.617278 4.541388 4.587224 2.274622 2.317825 6.577054 6.552745 3.770505 4.277390 0.000000 2.729964 12.390951 4.361701 8.485260 2.108906 9.969172 5.333144 6.202850 3.835517 7.654482 2.737569 1.116867 10.614336 11.059638 3.360525 8.640675 3.286233 2.183992 11.460422 11.880269 5.614137 5.837861 6.035563 6.257739 3.537605 3.894189 8.016833 7.859323 2.563387 3.756471 1.782015 0.000000 10.799685 3.409725 6.818239 3.934269 8.427557 2.154724 4.680123 4.054860 6.189586 2.537425 9.445404 9.165298 1.107483 3.440419 7.057475 2.726575 10.218323 9.949077 2.196818 3.897135 4.541604 4.586990 4.587253 4.617079 6.552893 6.576956 2.317291 2.275156 10.214986 9.075952 8.620360 9.972576 0.000000 12.391221 2.729964 8.485363 4.361691 9.969227 2.108907 6.202951 5.333235 7.654639 3.835502 11.059694 10.614451 1.116866 2.737573 8.640783 3.360519 11.880505 11.460718 2.183992 3.286236 6.035902 6.257563 5.614531 5.837699 7.859650 8.016895 3.893733 3.537934 11.773974 10.728904 9.972697 11.368565 1.782013 0.000000 13.005839 2.780520 9.694834 3.600478 10.737416 2.116219 7.053600 5.753216 8.266533 4.571867 12.021010 11.054352 2.765359 1.112468 9.539641 3.298908 12.768516 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0.73497 0.02505 0.04806 0.16885 1.17452 0.81403 0.78990 0.23907 0.87921 0.88462 0.73472 0.02506 0.04764 0.16929 1.17439 0.81418 0.74922 0.58400 0.95953 0.72566 0.91473 0.21298 0.05667 0.11926 1.17439 0.81419 0.74915 0.57781 0.82048 0.87311 0.90730 0.12984 0.14460 0.10852 1.17439 0.81419 0.74915 0.57781 0.82048 0.87302 0.90739 0.12984 0.14480 0.10832 1.17439 0.81418 0.74923 0.58399 0.95954 0.72625 0.91413 0.21298 0.05719 0.11873 0.51170 0.27591 0.51045 0.27300 0.51170 0.27590 0.51045 0.27300 0.50842 0.25377 0.50985 0.26189 0.50985 0.26189 0.50841 0.25375 0.51038 0.26406 0.49884 0.24367 0.51287 0.25645 0.50834 0.26129 0.51287 0.25644 0.50834 0.26129 0.51038 0.26406 0.49884 0.24367 0.51436 0.26330 0.51595 0.27454 0.51630 0.28885 0.51424 0.26364 0.51630 0.28885 0.51424 0.26364 0.51436 0.26331 0.51596 0.27454 -0.0001 -0.0034 -0.5692 0.5693 -129.1417 -124.9150 -120.3702 -7.9338 0.0464 0.0294 -4.3327 -0.1060 4.4388 -7.9338 0.0464 0.0294 -0.4612 0.0408 -5.4470 0.1002 -0.5009 -79.6078 -0.4011 -0.0871 3.8223 21.5058 -16399.0853 -1012.6716 -547.0982 653.7554 -3.8650 -159.9142 1.6645 0.0719 1.1409 -2484.6366 -2682.0682 -245.5196 -1.1043 1.2002 11.8986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.017304 0.000000 4.920320 10.059787 0.000000 10.063043 4.919254 7.152576 0.000000 2.879704 11.442093 2.321285 7.700862 0.000000 11.444775 2.879636 7.700323 2.321276 8.842584 0.000000 6.556034 7.621968 2.809750 4.344592 3.836645 5.057131 0.000000 7.624314 6.554111 4.344448 2.809922 5.057215 3.836737 1.542843 0.000000 5.125500 9.015937 2.458403 5.220373 2.506190 6.367231 1.541387 2.555146 0.000000 9.018357 5.124028 5.219897 2.458425 6.367075 2.506185 2.555013 1.541375 3.927833 0.000000 2.487060 12.617961 2.792248 9.101575 1.480641 10.095499 5.040919 6.389448 3.882840 7.595180 0.000000 2.488518 11.931247 3.709028 7.758800 1.476717 9.234154 4.512911 5.402851 2.983801 6.868816 2.476032 0.000000 11.933645 2.488390 7.758180 3.709066 9.234035 1.476706 5.402859 4.513132 6.868975 2.983969 10.355283 9.833903 0.000000 12.620967 2.487218 9.101301 2.792404 10.095927 1.480634 6.389591 5.041227 7.595670 3.882929 11.402690 10.355903 2.475794 0.000000 4.204095 10.148822 1.272630 6.687095 1.395123 7.609718 2.554199 3.926870 1.537448 5.109202 2.489077 2.563995 7.908303 8.921911 0.000000 10.151661 4.203103 6.686776 1.272626 7.609875 1.395122 3.926862 2.554304 5.109439 1.537459 8.921724 7.908524 2.564082 2.489183 6.442651 0.000000 1.477432 13.566729 3.969584 9.986363 2.472410 11.099323 6.085342 7.354955 4.841057 8.612642 1.538948 2.893425 11.413601 12.375621 3.598875 9.889205 0.000000 1.469840 12.951162 4.648074 8.815640 2.471930 10.346568 5.670972 6.542376 4.176754 8.000198 2.889782 1.545790 10.959524 11.447425 3.653192 9.013508 2.416158 0.000000 12.950579 1.469871 8.811569 4.646863 10.343045 2.471825 6.539303 5.668438 7.997001 4.174766 11.443592 10.956314 1.545757 2.889929 9.009849 3.651947 12.400022 11.967702 0.000000 13.567189 1.477429 9.983367 3.968214 11.096852 2.472242 7.352636 6.083297 8.610268 4.839525 12.372945 11.411367 2.893258 1.538982 9.886546 3.597684 13.265961 12.401025 2.416366 0.000000 6.927208 7.742841 2.713631 4.804576 4.071417 5.207562 1.106676 2.190913 2.170556 2.805195 5.106304 4.911253 5.363876 6.581831 2.762915 4.231224 6.343654 6.196446 6.619993 7.613296 0.000000 6.701332 7.525030 2.707442 4.801483 4.108012 5.225547 1.106626 2.191826 2.170369 2.794571 5.159273 4.951938 5.384141 6.614176 2.777157 4.234365 6.072630 5.905817 6.330143 7.377450 1.764437 0.000000 7.743839 6.926951 4.804628 2.713744 5.207456 4.072046 2.190949 1.106680 2.805401 2.170584 6.581234 5.363338 4.912294 5.107584 4.231266 2.763228 7.614574 6.621946 6.195294 6.342906 2.555193 3.110171 0.000000 7.528913 6.697834 4.801358 2.707843 5.226122 4.107753 2.191828 1.106620 2.794776 2.170362 6.614859 5.384976 4.951467 5.158893 4.234570 2.777192 7.380866 6.334527 5.902064 6.069270 3.110144 2.567318 1.764459 0.000000 5.273200 9.299495 3.194253 5.165694 2.767461 6.517945 2.180520 2.776276 1.109361 4.217455 4.171635 2.871589 7.148032 7.645219 2.177429 5.218912 5.204606 4.264938 8.388410 8.801111 2.539672 3.089400 2.567992 3.098789 0.000000 4.963700 9.125084 3.167358 5.181416 2.808750 6.542018 2.178123 2.788774 1.109602 4.216748 4.219924 2.940749 7.167273 7.686018 2.178633 5.233832 4.854222 3.827386 8.164128 8.608305 3.087849 2.523950 3.139193 2.569966 1.773864 0.000000 9.128413 4.960236 5.180514 3.167620 6.541804 2.808205 2.788424 2.178042 4.216506 1.109603 7.685700 7.167341 2.939713 4.219071 5.233349 2.178584 8.611329 8.167984 3.823552 4.851379 3.138762 2.569490 3.087822 2.523918 4.753719 4.399149 0.000000 9.300684 5.273777 5.165275 3.194030 6.517450 2.767906 2.776208 2.180534 4.217446 1.109362 7.644081 7.147286 2.872878 4.172487 5.218577 2.177462 8.802576 8.390599 4.264795 5.204658 2.567824 3.098675 2.539672 3.089410 4.422356 4.753924 1.773852 0.000000 2.775145 13.217890 3.480128 9.591255 2.121496 10.619336 5.627081 6.928336 4.455145 8.147439 1.108820 2.779649 10.895949 11.902993 3.161485 9.443040 2.176376 3.328384 12.071827 12.962087 5.547882 5.900745 6.966718 7.242790 4.497377 4.913475 8.352251 8.100735 0.000000 3.449250 12.328363 2.278335 9.180959 2.097524 9.929148 4.923069 6.391390 4.048802 7.430816 1.102955 3.401378 10.033791 11.300755 2.516998 8.849441 2.198313 3.865502 11.081699 12.210038 4.865297 4.882230 6.702389 6.710905 4.511454 4.508879 7.418421 7.394493 1.800432 0.000000 3.434117 11.159876 3.963419 6.821126 2.132118 8.439765 4.023302 4.653647 2.503091 6.172506 3.426711 1.100983 9.155842 9.486633 2.699483 7.079984 3.876310 2.180989 10.266186 10.550540 4.573696 4.563921 4.554832 4.526311 2.263213 2.254234 6.535925 6.555546 3.787797 4.217349 0.000000 2.766778 12.533857 4.297598 8.256452 2.120923 9.763620 5.139159 5.982532 3.656355 7.442778 2.776978 1.109687 10.381570 10.852278 3.230137 8.442357 3.324623 2.175129 11.592485 12.000825 5.367450 5.717024 5.765654 6.076806 3.254381 3.806461 7.857698 7.615199 2.620581 3.769024 1.791180 0.000000 11.162082 3.434103 6.820047 3.963614 8.439163 2.132218 4.653342 4.023336 6.172292 2.503178 9.485504 9.155391 1.100966 3.426652 7.079315 2.699655 10.552627 10.269235 2.181062 3.876494 4.554478 4.525697 4.573941 4.563894 6.555519 6.535905 2.254048 2.263415 10.049772 9.097260 8.561177 9.729677 0.000000 12.538684 2.766252 8.259145 4.298438 9.766717 2.120750 5.985525 5.141951 7.446090 3.658579 10.854714 10.384570 1.109675 2.775913 8.445407 3.231255 12.005697 11.598211 2.175064 3.323670 5.769481 6.078644 5.371283 5.718722 7.619288 7.860489 3.807085 3.258231 11.308538 10.516866 9.733301 10.841086 1.791152 0.000000 13.222629 2.775413 9.593010 3.481650 10.622074 2.121501 6.930435 5.629342 8.150256 4.456478 11.905041 10.898928 2.779045 1.108816 9.445457 3.162650 12.966520 12.077608 3.328352 2.176477 6.969303 7.243654 5.551569 5.902233 8.104543 8.354815 4.913312 4.499480 12.326763 11.790290 10.053571 11.308479 3.787084 2.618969 0.000000 12.331716 3.449347 9.180850 2.278471 9.929734 2.097555 6.391569 4.923353 7.431364 4.048907 11.300993 10.034560 3.401258 1.102953 8.849757 2.517102 12.213033 11.085864 3.865688 2.198318 6.702706 6.710628 4.866118 4.882221 7.395385 7.419083 4.508645 4.511797 11.788491 11.304509 9.098525 10.514427 4.217513 3.768062 1.800477 0.000000 2.062979 14.521657 4.709491 11.036428 3.433885 12.082080 7.043287 8.367265 5.854096 9.583265 2.193030 3.874038 12.332304 13.384499 4.522358 10.898718 1.102068 3.337492 13.319524 14.272332 7.208883 7.000258 8.622455 8.440413 6.194293 5.932900 9.561497 9.711053 2.482858 2.610537 4.907433 4.111881 11.437384 12.895630 13.953130 13.253342 0.000000 2.126638 13.165892 3.888101 9.775581 2.777531 10.821168 5.912659 7.169374 4.782631 8.362802 2.183940 3.308201 11.103023 12.105007 3.614416 9.642298 1.111216 2.690301 11.979031 12.887789 6.292969 5.719907 7.574920 7.097574 5.349306 4.642283 8.233070 8.638761 3.096811 2.502168 4.097359 4.011216 10.228804 11.771783 12.766259 11.962954 1.808448 0.000000 2.124030 12.506924 4.592540 8.534669 2.773696 10.019523 5.467385 6.302432 4.083046 7.706580 3.303280 2.186558 10.616803 11.121016 3.665504 8.709795 2.691112 1.112369 11.512698 11.964218 6.135196 5.532140 6.540714 5.962901 4.407165 3.513768 7.749262 8.201036 4.013000 4.079273 2.492051 3.095203 9.922417 11.338544 11.830534 10.770242 3.672533 2.484868 0.000000 2.060058 13.525577 5.665578 9.178228 3.431893 10.880220 6.423222 7.121742 4.902503 8.627363 3.872319 2.196354 11.604572 11.890127 4.592933 9.513422 3.341945 1.102630 12.622937 12.875094 6.983130 6.748529 7.086899 6.837153 4.815169 4.471016 8.869558 9.063938 4.119045 4.900798 2.567670 2.480069 10.984178 12.238903 12.516309 11.437929 4.113377 3.674302 1.809727 0.000000 12.503833 2.124136 8.527516 4.590144 10.012844 2.773377 6.296483 5.462237 7.700227 4.079104 11.114267 10.610548 2.186512 3.303555 8.702971 3.663045 11.960563 11.509981 1.112379 2.691623 6.535940 5.955779 6.131362 5.525802 8.195610 7.742271 3.508133 4.405086 11.821965 10.763074 9.916052 11.329927 2.492355 3.095166 4.013102 4.079629 12.892002 11.459091 10.969126 12.168432 0.000000 13.524979 2.060047 9.174380 5.664694 10.876932 3.431908 7.119090 6.421181 8.624545 4.900986 11.886424 11.601609 2.196452 3.872425 9.510042 4.592073 12.874083 12.622948 1.102630 3.342061 7.085535 6.832932 6.982612 6.745123 9.062308 8.865910 4.467406 4.815659 12.510682 11.433880 10.981417 12.233584 2.567687 2.480386 4.118945 4.900942 13.744333 12.443763 12.171025 13.336423 1.809711 0.000000 14.522600 2.062923 11.033951 4.708543 12.080244 3.433755 8.365478 7.041793 9.581514 5.852955 13.382408 12.330748 3.873723 2.193051 10.896653 4.521535 14.272755 13.321039 3.337607 1.102068 8.621781 8.437348 7.208864 6.997353 9.710380 9.558995 5.930284 6.194738 13.949413 13.250885 11.436037 12.891518 4.907422 4.110604 2.482974 2.610578 15.290659 13.908421 12.896018 13.745903 3.673066 4.113340 0.000000 13.164365 2.126670 9.770433 3.885259 10.816210 2.777283 7.164962 5.908511 8.357909 4.779786 12.100135 11.098229 3.308380 2.183874 9.637247 3.612134 12.885788 11.977770 2.690831 1.111208 7.571653 7.092395 6.289827 5.714300 8.634539 8.227454 4.638624 5.348145 12.759719 11.957789 10.223804 11.764453 4.098141 4.010702 3.096813 2.501980 13.906164 12.436827 11.460492 12.442545 2.485812 3.674788 1.808440 0.000000 1.1487792 0.0777618 0.0746623 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= 231 231 231 231 232 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10789 LenP2D= 33561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.68D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -956.648350249246 -956.545494851303 0.102855397943 -956.914925852728 -0.369431001425 -956.956634284432 -0.041708431704 -957.037599351533 -0.080965067101 -957.041833354708 -0.004234003175 -957.042179187315 -0.000345832606 -957.042198897049 -0.000019709734 -957.042092391620 0.000106505428 -957.042092227416 0.000000164204 -957.042093154489 -0.000000927073 -957.042093206509 -0.000000052020 -957.042093296410 -0.000000089900 -957.042093299343 -0.000000002933 -957.042093299458 -0.000000000116 -957.042093299481 -0.000000000023 -957.042093299 16 9.530774172650e+02 -5.319139564636e+03 1.866967252717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.09812189e-05 -1.33130907e-03 -2.23956817e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018786909 0.007380734 0.003756797 0.018778072 -0.007334503 0.003836608 0.015396035 -0.067807915 0.010422058 -0.015396893 0.067926481 0.009614196 -0.000002635 0.004614918 0.011451634 -0.000006349 -0.004476945 0.011507137 0.000044290 -0.002241947 0.000873884 -0.000043680 0.002252190 0.000859795 0.004538273 0.004330882 -0.000507439 -0.004533748 -0.004335421 -0.000457467 0.000836437 -0.011274874 -0.009733597 0.001671863 0.004949180 -0.010968657 -0.001678648 -0.005096889 -0.010916748 -0.000846252 0.011158004 -0.009869098 -0.025762683 0.052885771 -0.014466176 0.025760990 -0.053051379 -0.013838918 -0.007645605 -0.005274185 -0.001308530 -0.004084569 0.009765843 -0.002510254 0.004121497 -0.009784413 -0.002362104 0.007638917 0.005252803 -0.001368322 -0.000385889 0.001545850 0.000303446 -0.000257568 0.002047339 -0.000921424 0.000387477 -0.001534572 0.000322468 0.000255842 -0.002063517 -0.000897291 -0.000702726 -0.000457651 0.001274778 0.000820320 0.000045752 -0.000030268 -0.000824961 -0.000046311 -0.000027076 0.000703848 0.000471625 0.001270595 0.000684558 0.001334261 0.004137405 0.000671978 0.009705472 0.001040094 -0.001288012 -0.003922703 0.001224079 0.001690221 -0.000586759 0.005702779 0.001283689 0.003939387 0.001166971 -0.001691492 0.000649925 0.005703677 -0.000685766 -0.001294658 0.004155308 -0.000671489 -0.009690796 0.001148313 0.004189864 -0.006720508 -0.001222759 0.004705227 -0.004891179 0.000956475 0.007754616 0.000654772 0.001750713 0.007327547 0.002648505 -0.001224231 -0.007746458 -0.000632028 0.001759878 -0.007327461 -0.002663234 -0.001193867 -0.004193352 0.006708178 -0.001306466 -0.004698416 0.004914515 0.000891603 0.067926481 0.012447606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.060538644881 -957.060559159028 -0.000020514147 -957.060559012474 0.000000146554 -957.060559249285 -0.000000236812 -957.060559292680 -0.000000043394 -957.060559300893 -0.000000008213 -957.060559301146 -0.000000000254 -957.060559301146 0.000000000000 -957.060559301 8 9.524658040458e+02 -5.265637334409e+03 1.840588509684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770056 -18.770053 -18.727215 -18.727209 -14.034116 -14.034113 -9.996911 -9.996901 -9.954613 -9.954608 -9.949238 -9.949233 -9.947725 -9.947719 -9.932976 -9.932969 -9.909643 -9.909642 -9.891300 -9.891214 -0.947944 -0.947926 -0.937050 -0.937018 -0.853429 -0.853422 -0.733245 -0.717326 -0.714761 -0.693875 -0.666027 -0.651428 -0.613970 -0.603414 -0.591759 -0.563294 -0.547848 -0.522409 -0.495661 -0.495574 -0.451904 -0.448863 -0.437274 -0.436230 -0.434754 -0.431143 -0.429608 -0.427973 -0.425492 -0.409708 -0.405835 -0.394193 -0.383217 -0.376262 -0.367156 -0.366755 -0.359338 -0.351027 -0.342140 -0.340882 -0.332724 -0.330962 -0.327067 -0.316667 -0.312056 -0.300849 -0.298167 -0.292838 -0.281699 -0.270637 -0.270405 -0.226182 -0.226035 -0.200003 -0.198873 -0.196498 -0.196460 -0.021756 -0.020938 0.041832 0.042493 0.071762 0.074359 0.078791 0.081418 0.086791 0.091968 0.093964 0.104228 0.105092 0.109984 0.116322 0.117331 0.120524 0.124410 0.127835 0.135999 0.144466 0.146787 0.147862 0.151746 0.161455 0.165086 0.168044 0.171010 0.175411 0.178456 0.181093 0.183727 0.193895 0.196190 0.198337 0.198866 0.204709 0.208689 0.209716 0.215447 0.221500 0.235016 0.240162 0.241221 0.243001 0.261610 0.266077 0.279797 0.280903 0.283857 0.287180 0.288634 0.297729 0.306183 0.307126 0.311076 0.316686 0.326317 0.331826 0.334279 0.341703 0.344702 0.350261 0.354809 0.363763 0.380633 0.383215 0.386260 0.397758 0.401755 0.417822 0.430941 0.442775 0.443994 0.451081 0.455137 0.463464 0.476322 0.481973 0.494160 0.496566 0.506803 0.520164 0.523165 0.534964 0.537754 0.559868 0.589591 0.613011 0.657905 0.668574 0.671637 0.676955 0.683039 0.702091 0.783047 0.806739 0.810175 0.830618 0.835057 0.855783 0.860254 0.866138 0.869705 0.875966 0.891067 0.899514 0.906142 0.911522 0.937763 0.942857 0.947008 0.953040 0.963089 0.966878 0.985615 0.990693 0.993342 1.028943 1.043018 1.048549 1.049271 1.058671 1.078963 1.091787 1.095832 1.100259 1.112214 1.126155 1.129572 1.134592 1.139990 1.151930 1.175723 1.179853 1.184435 1.205562 1.225097 1.227774 1.256929 1.297974 1.386250 1.390492 1.464429 1.477020 1.478555 1.540296 1.678805 1.679021 1.690423 1.692902 22.400299 22.452067 22.459345 22.472953 22.532585 22.533238 22.558501 22.586854 22.587358 22.619187 22.636042 22.636458 22.684834 22.689563 31.500290 31.511514 41.509345 41.509351 41.561208 41.561619 29.118323 29.118323 29.117774 29.117774 22.046312 22.046437 15.957801 15.958804 15.958706 15.958709 15.958685 15.958687 15.957451 15.957460 15.957153 15.957153 15.956133 15.956134 15.958282 15.956983 2.308433 2.308652 2.502249 2.503171 2.157845 2.157707 1.382439 1.483394 1.518075 1.580573 1.729449 1.683107 1.525514 1.595066 1.642950 1.559193 1.519948 1.296142 1.314692 1.306097 1.372700 1.284890 1.067592 1.239395 1.156103 1.195569 1.629575 1.590915 1.140558 1.181084 1.290747 1.300868 1.382078 1.313667 1.409296 1.210830 1.546220 1.994383 1.263916 1.498301 1.224224 1.203087 1.534464 1.797290 1.557700 1.508652 1.486478 1.397909 1.058101 2.059611 2.046898 2.180440 2.181866 2.347826 2.363136 2.083347 2.085408 2.070992 2.096165 2.066853 2.057911 1.195258 1.007538 1.068719 1.225303 1.178618 1.507266 1.513313 1.461553 1.456092 1.522826 1.341398 1.370298 1.137183 1.168077 1.360822 1.474654 1.548348 1.448563 1.349735 1.456811 1.229585 1.448848 1.465772 1.595089 1.284453 1.430585 1.497215 1.586103 1.213457 1.227955 1.519644 1.351176 1.414551 1.692772 1.350364 1.439796 1.697965 1.222185 1.384547 1.507245 1.516006 2.338734 1.567519 1.396017 1.541556 1.291170 1.767131 1.396713 1.267713 1.955312 1.956588 1.797562 1.651630 1.941791 1.649361 1.716092 1.707682 1.749763 1.716399 1.923700 1.876304 1.969559 2.048155 2.572801 1.775878 2.542872 1.799076 2.180351 1.990899 2.262482 2.859261 2.178000 1.962182 1.631245 2.346465 1.816518 2.799391 2.087065 2.942297 2.554695 1.839939 1.636993 2.250583 2.096575 2.058072 2.304495 2.366097 2.408908 2.436857 2.414675 2.435660 2.534660 2.568336 2.697173 2.899282 2.855995 2.857086 2.831174 2.712266 2.843274 2.807646 2.861709 2.870816 2.914434 2.811889 2.875612 2.815400 2.777602 2.804077 2.977979 2.881476 3.011338 3.021375 2.994395 2.565021 2.835486 2.716618 2.711797 2.819243 2.961368 2.639049 2.632255 2.620733 2.587741 2.607159 2.758959 2.870813 2.764627 2.797052 2.748935 2.774097 2.685089 2.738505 2.685464 2.714183 2.654708 2.781605 3.286269 3.729860 3.635328 2.855683 2.853107 3.044136 5.184976 5.188384 5.164080 5.181264 57.407713 57.405715 57.406153 57.404982 57.411593 57.411696 57.410590 57.375537 57.376031 57.400463 57.389344 57.389108 57.386263 57.373138 80.072920 80.072508 105.847531 105.847529 105.845294 105.845177 9.524658040458D+02 PT4739.600S Sun Dec 3 07:42:08 2017 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.228044 -0.228040 -0.239895 -0.239887 -0.157170 -0.157152 -0.378684 -0.378673 -0.539749 -0.539755 -0.385450 -0.390894 -0.390922 -0.385463 0.241961 0.241943 -0.310629 -0.299380 -0.299395 -0.310614 0.212392 0.216556 0.212401 0.216549 0.237812 0.228266 0.228256 0.237832 0.225561 0.257493 0.230679 0.230368 0.230694 0.230369 0.225562 0.257494 0.222337 0.209508 0.194847 0.222112 0.194848 0.222116 0.222334 0.209505 0.00000 -14.03411 -9.99691 -9.99690 -9.95461 -9.95461 -9.94924 -9.94923 -9.94772 -9.94772 -9.93298 -9.93297 -9.90964 -9.90964 -9.89130 -9.89121 -0.94794 -0.94793 -0.93705 -0.93702 -0.85343 -0.85342 -0.73324 -0.71733 -0.71476 -0.69387 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0.91872 -0.28333 0.25488 -0.04513 0.03540 -0.16250 -0.09471 -0.17367 0.32145 -0.32400 -0.35656 -0.26327 0.09168 -0.07451 0.10943 -0.06108 0.27045 0.20488 -0.13211 -0.14124 -0.02231 -0.02844 -0.02895 -0.01801 -0.11837 -0.12199 0.00136 -0.03707 0.03889 -0.02626 0.06144 -0.05579 -0.01199 -0.00361 0.01663 0.01486 0.03878 -0.01117 0.00974 0.00879 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|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 1.13243 0.85934 0.95077 0.90102 1.09120 0.95598 1.35199 0.34086 0.17058 0.49061 1.13243 0.85934 0.95077 0.90099 1.09101 0.95598 1.35218 0.34069 0.17058 0.49078 1.13251 0.85922 0.97001 0.86764 1.30600 1.03561 1.03772 0.45936 0.22455 0.39548 1.13251 0.85922 0.97001 0.86763 1.30602 1.03554 1.03779 0.45937 0.22445 0.39556 1.15921 0.83109 0.81924 0.69733 0.95416 0.94155 1.17999 0.06840 0.05978 0.44056 1.15921 0.83109 0.81924 0.69734 0.95413 0.94158 1.17998 0.06828 0.05949 0.44094 1.17428 0.81421 0.72199 0.62835 0.84244 0.88731 0.93175 0.03697 0.10569 0.22614 1.17428 0.81421 0.72199 0.62834 0.84245 0.88732 0.93174 0.03698 0.10566 0.22621 1.17426 0.81415 0.72278 0.65693 0.86655 0.89316 0.91895 0.11544 0.17304 0.20248 1.17426 0.81415 0.72278 0.65689 0.86654 0.89319 0.91892 0.11541 0.17308 0.20243 1.17428 0.81423 0.73324 0.61875 0.82045 0.91253 0.91795 0.07028 0.15988 0.14481 1.17429 0.81423 0.73390 0.62826 0.93725 0.78461 0.92606 0.12698 0.08220 0.16618 1.17429 0.81423 0.73391 0.62828 0.93742 0.78461 0.92591 0.12738 0.08244 0.16559 1.17428 0.81423 0.73324 0.61880 0.82042 0.91321 0.91728 0.07053 0.16089 0.14365 1.17458 0.81410 0.78821 0.25268 0.86794 0.87134 0.72800 0.04344 0.03995 0.17604 1.17458 0.81410 0.78820 0.25271 0.86795 0.87135 0.72797 0.04348 0.03987 0.17614 1.17442 0.81417 0.74619 0.60448 0.93638 0.72292 0.92558 0.17094 0.05973 0.14734 1.17441 0.81418 0.74579 0.59943 0.78695 0.87997 0.91866 0.08553 0.14581 0.13963 1.17441 0.81418 0.74581 0.59934 0.78697 0.88073 0.91786 0.08575 0.14653 0.13872 1.17442 0.81417 0.74620 0.60439 0.93658 0.72261 0.92569 0.17124 0.05985 0.14696 0.51196 0.27498 0.51197 0.27548 0.51196 0.27494 0.51197 0.27551 0.50978 0.25864 0.50977 0.26181 0.50978 0.26185 0.50978 0.25863 0.51156 0.26359 0.50284 0.23235 0.51502 0.24816 0.51111 0.25850 0.51503 0.24814 0.51111 0.25848 0.51156 0.26359 0.50284 0.23233 0.51499 0.26155 0.51223 0.28722 0.51189 0.29655 0.51492 0.26291 0.51188 0.29654 0.51492 0.26290 0.51499 0.26156 0.51223 0.28717 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.244786 -0.244770 -0.288104 -0.288081 -0.151281 -0.151271 -0.369132 -0.369179 -0.537738 -0.537656 -0.366400 -0.373966 -0.374067 -0.366521 0.243723 0.243644 -0.302160 -0.290368 -0.290316 -0.302102 0.213059 0.212554 0.213105 0.212520 0.231581 0.228422 0.228373 0.231599 0.224849 0.264813 0.236821 0.230384 0.236827 0.230407 0.224853 0.264828 0.223452 0.200557 0.191565 0.222169 0.191574 0.222173 0.223445 0.200599 0.00000 -2.52033258e-04 -7.11523884e-05 -2.22930990e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -0.0002 -0.0057 0.0057 -132.2939 -126.9341 -117.4991 -7.8440 0.0156 0.0770 -6.7182 -1.3584 8.0766 -7.8440 0.0156 0.0770 -0.2756 0.0656 -1.4984 -0.0429 -0.2889 -40.1887 -0.3605 -0.0821 5.6109 12.9341 -18590.2832 -1071.6016 -360.5329 964.1783 -7.4168 -144.6364 2.4502 0.3670 2.1791 -2697.5450 -2734.7660 -231.6193 0.3240 1.3200 12.8882 0 -957.0605593 7.125E-9 5.885E-6 -4.9948312,-1.009952,6.0047832,-5.8318135,0.0116022,0.0572798 C01 [X(C14H24N2O4)] -0.000252 -0.0000712 -0.0022293 @ 0.000000789 -0.000016266 0.000004295 -0.000001289 0.000015301 0.000004456 -0.000006419 0.000005877 -0.000003504 0.000002784 -0.000000473 -0.000004834 -0.000000056 0.000011750 0.000000663 -0.000007150 -0.000019126 -0.000009997 0.000009980 0.000004616 -0.000001793 -0.000012261 -0.000002175 0.000000018 0.000002625 0.000007383 0.000004189 0.000007503 -0.000009898 0.000004459 -0.000005603 -0.000000834 -0.000000335 0.000001025 -0.000006703 0.000007812 0.000000031 0.000010322 0.000002125 0.000007066 0.000004496 0.000007039 0.000000618 -0.000005531 -0.000000880 0.000000861 0.000002266 0.000011260 0.000001664 0.000026262 -0.000011555 0.000007521 0.000001569 -0.000004010 -0.000011520 -0.000001361 -0.000002793 0.000004600 -0.000021375 -0.000010751 0.000001667 -0.000001013 -0.000001057 -0.000005562 0.000001398 0.000000145 -0.000001627 0.000001893 0.000001519 0.000004964 -0.000001376 0.000001993 -0.000000822 -0.000001464 -0.000002323 0.000001403 -0.000000502 -0.000003122 -0.000002314 -0.000002339 -0.000003500 0.000006560 0.000003163 -0.000001498 -0.000002749 -0.000003465 -0.000000698 -0.000003311 -0.000002797 -0.000002336 0.000000436 0.000005198 0.000003137 0.000003048 0.000001615 0.000000717 -0.000008574 -0.000004457 -0.000000455 -0.000001658 -0.000000466 -0.000000442 0.000003047 0.000001565 0.000003733 0.000004490 0.000003378 0.000003739 -0.000000376 -0.000004297 -0.000002056 -0.000001531 0.000000616 0.000001498 -0.000001328 0.000001220 0.000000974 0.000000488 0.000001367 0.000001858 0.000001407 -0.000004022 0.000000824 -0.000003044 -0.000002339 -0.000002235 0.000002244 0.000004209 0.000002311 0.000000374 -0.000003187 0.000001409 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223658 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15525.inp" -scrdir="/scratch/" chk=000223658-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 000223658 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000039 0.000010 0.009365 0.002902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725739e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.5224546558 248 576 248 77 77 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 44 44 44 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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.017304 0.000000 4.920320 10.059787 0.000000 10.063043 4.919254 7.152576 0.000000 2.879704 11.442093 2.321286 7.700862 0.000000 11.444775 2.879636 7.700323 2.321277 8.842584 0.000000 6.556034 7.621968 2.809750 4.344591 3.836646 5.057131 0.000000 7.624315 6.554111 4.344449 2.809921 5.057215 3.836737 1.542843 0.000000 5.125500 9.015937 2.458403 5.220373 2.506190 6.367231 1.541387 2.555147 0.000000 9.018358 5.124027 5.219897 2.458425 6.367075 2.506185 2.555013 1.541375 3.927834 0.000000 2.487061 12.617961 2.792248 9.101574 1.480641 10.095499 5.040919 6.389449 3.882839 7.595181 0.000000 2.488518 11.931247 3.709028 7.758799 1.476717 9.234154 4.512911 5.402851 2.983801 6.868817 2.476032 0.000000 11.933646 2.488390 7.758180 3.709067 9.234036 1.476706 5.402860 4.513132 6.868976 2.983970 10.355283 9.833904 0.000000 12.620967 2.487218 9.101301 2.792404 10.095927 1.480633 6.389591 5.041226 7.595671 3.882929 11.402690 10.355903 2.475794 0.000000 4.204096 10.148822 1.272630 6.687094 1.395124 7.609718 2.554199 3.926870 1.537448 5.109202 2.489078 2.563995 7.908303 8.921910 0.000000 10.151661 4.203103 6.686776 1.272625 7.609874 1.395122 3.926862 2.554303 5.109439 1.537459 8.921724 7.908524 2.564083 2.489184 6.442651 0.000000 1.477433 13.566729 3.969584 9.986362 2.472410 11.099323 6.085341 7.354955 4.841056 8.612643 1.538948 2.893424 11.413601 12.375621 3.598876 9.889204 0.000000 1.469840 12.951162 4.648073 8.815639 2.471929 10.346568 5.670972 6.542376 4.176753 8.000198 2.889782 1.545790 10.959524 11.447425 3.653192 9.013508 2.416157 0.000000 12.950580 1.469872 8.811569 4.646863 10.343045 2.471825 6.539303 5.668438 7.997001 4.174765 11.443591 10.956314 1.545757 2.889928 9.009848 3.651948 12.400021 11.967701 0.000000 13.567189 1.477429 9.983367 3.968215 11.096852 2.472242 7.352636 6.083297 8.610269 4.839525 12.372945 11.411367 2.893258 1.538982 9.886546 3.597685 13.265961 12.401025 2.416366 0.000000 6.927209 7.742841 2.713631 4.804576 4.071417 5.207562 1.106677 2.190913 2.170556 2.805195 5.106304 4.911253 5.363877 6.581831 2.762915 4.231224 6.343654 6.196446 6.619992 7.613297 0.000000 6.701332 7.525031 2.707443 4.801482 4.108012 5.225547 1.106626 2.191826 2.170369 2.794571 5.159272 4.951938 5.384142 6.614176 2.777157 4.234365 6.072629 5.905816 6.330142 7.377450 1.764438 0.000000 7.743839 6.926952 4.804628 2.713744 5.207456 4.072046 2.190949 1.106679 2.805401 2.170585 6.581233 5.363338 4.912295 5.107584 4.231265 2.763228 7.614573 6.621946 6.195294 6.342907 2.555193 3.110171 0.000000 7.528913 6.697834 4.801358 2.707843 5.226122 4.107753 2.191828 1.106620 2.794776 2.170363 6.614859 5.384976 4.951467 5.158893 4.234569 2.777192 7.380866 6.334527 5.902064 6.069271 3.110143 2.567318 1.764458 0.000000 5.273200 9.299496 3.194253 5.165694 2.767461 6.517946 2.180520 2.776276 1.109361 4.217456 4.171635 2.871589 7.148033 7.645219 2.177428 5.218912 5.204605 4.264938 8.388410 8.801111 2.539672 3.089400 2.567992 3.098788 0.000000 4.963701 9.125084 3.167359 5.181415 2.808751 6.542018 2.178123 2.788774 1.109603 4.216748 4.219925 2.940750 7.167273 7.686018 2.178633 5.233832 4.854223 3.827386 8.164127 8.608305 3.087849 2.523949 3.139193 2.569965 1.773864 0.000000 9.128413 4.960236 5.180514 3.167619 6.541804 2.808205 2.788423 2.178041 4.216506 1.109603 7.685699 7.167341 2.939713 4.219071 5.233348 2.178584 8.611329 8.167983 3.823552 4.851379 3.138762 2.569490 3.087821 2.523917 4.753718 4.399148 0.000000 9.300684 5.273778 5.165274 3.194030 6.517450 2.767907 2.776207 2.180533 4.217446 1.109362 7.644080 7.147286 2.872879 4.172487 5.218576 2.177462 8.802575 8.390598 4.264795 5.204659 2.567824 3.098675 2.539672 3.089409 4.422356 4.753924 1.773852 0.000000 2.775146 13.217890 3.480128 9.591254 2.121496 10.619336 5.627081 6.928336 4.455144 8.147439 1.108820 2.779649 10.895949 11.902993 3.161485 9.443040 2.176376 3.328383 12.071826 12.962087 5.547882 5.900745 6.966718 7.242790 4.497377 4.913476 8.352251 8.100735 0.000000 3.449251 12.328363 2.278335 9.180958 2.097524 9.929148 4.923069 6.391390 4.048801 7.430816 1.102954 3.401378 10.033791 11.300754 2.516998 8.849441 2.198313 3.865502 11.081698 12.210038 4.865297 4.882229 6.702388 6.710904 4.511454 4.508880 7.418421 7.394492 1.800431 0.000000 3.434117 11.159876 3.963419 6.821126 2.132117 8.439765 4.023301 4.653647 2.503091 6.172507 3.426711 1.100983 9.155843 9.486633 2.699483 7.079983 3.876310 2.180989 10.266186 10.550540 4.573696 4.563921 4.554832 4.526311 2.263212 2.254234 6.535925 6.555545 3.787797 4.217348 0.000000 2.766778 12.533857 4.297597 8.256451 2.120922 9.763620 5.139159 5.982532 3.656354 7.442778 2.776978 1.109687 10.381570 10.852277 3.230137 8.442357 3.324623 2.175129 11.592484 12.000825 5.367449 5.717023 5.765653 6.076806 3.254380 3.806462 7.857698 7.615198 2.620581 3.769023 1.791180 0.000000 11.162082 3.434104 6.820046 3.963614 8.439163 2.132218 4.653341 4.023336 6.172292 2.503178 9.485503 9.155391 1.100966 3.426652 7.079314 2.699655 10.552626 10.269235 2.181062 3.876495 4.554478 4.525697 4.573941 4.563894 6.555518 6.535905 2.254048 2.263415 10.049772 9.097259 8.561176 9.729676 0.000000 12.538685 2.766252 8.259146 4.298438 9.766717 2.120749 5.985525 5.141951 7.446090 3.658579 10.854714 10.384570 1.109675 2.775912 8.445406 3.231255 12.005697 11.598211 2.175065 3.323670 5.769481 6.078644 5.371283 5.718722 7.619288 7.860489 3.807086 3.258232 11.308538 10.516866 9.733301 10.841086 1.791153 0.000000 13.222629 2.775413 9.593011 3.481651 10.622074 2.121500 6.930435 5.629341 8.150257 4.456477 11.905041 10.898928 2.779044 1.108816 9.445457 3.162650 12.966520 12.077608 3.328352 2.176477 6.969303 7.243654 5.551570 5.902233 8.104543 8.354815 4.913312 4.499481 12.326763 11.790289 10.053572 11.308479 3.787084 2.618968 0.000000 12.331716 3.449347 9.180850 2.278472 9.929734 2.097556 6.391569 4.923353 7.431364 4.048907 11.300993 10.034561 3.401258 1.102953 8.849757 2.517102 12.213033 11.085865 3.865689 2.198319 6.702706 6.710629 4.866119 4.882221 7.395385 7.419083 4.508645 4.511797 11.788491 11.304509 9.098525 10.514427 4.217514 3.768062 1.800477 0.000000 2.062979 14.521657 4.709491 11.036428 3.433885 12.082080 7.043288 8.367265 5.854096 9.583266 2.193030 3.874038 12.332304 13.384499 4.522359 10.898718 1.102068 3.337492 13.319524 14.272332 7.208883 7.000258 8.622455 8.440413 6.194293 5.932901 9.561497 9.711053 2.482857 2.610537 4.907433 4.111881 11.437384 12.895630 13.953131 13.253342 0.000000 2.126638 13.165892 3.888101 9.775580 2.777531 10.821168 5.912659 7.169375 4.782630 8.362802 2.183940 3.308200 11.103023 12.105007 3.614416 9.642298 1.111216 2.690300 11.979030 12.887789 6.292969 5.719907 7.574919 7.097574 5.349306 4.642283 8.233069 8.638760 3.096811 2.502169 4.097358 4.011216 10.228803 11.771783 12.766259 11.962953 1.808449 0.000000 2.124030 12.506924 4.592540 8.534668 2.773695 10.019523 5.467385 6.302432 4.083045 7.706580 3.303280 2.186558 10.616803 11.121016 3.665504 8.709795 2.691111 1.112368 11.512697 11.964218 6.135195 5.532139 6.540714 5.962901 4.407164 3.513767 7.749261 8.201036 4.012999 4.079273 2.492050 3.095203 9.922417 11.338544 11.830534 10.770242 3.672533 2.484868 0.000000 2.060058 13.525577 5.665578 9.178227 3.431893 10.880220 6.423222 7.121742 4.902502 8.627363 3.872320 2.196354 11.604572 11.890127 4.592933 9.513421 3.341945 1.102630 12.622936 12.875094 6.983130 6.748528 7.086899 6.837153 4.815168 4.471016 8.869557 9.063938 4.119045 4.900798 2.567670 2.480070 10.984177 12.238903 12.516308 11.437929 4.113377 3.674302 1.809727 0.000000 12.503833 2.124136 8.527517 4.590144 10.012844 2.773377 6.296483 5.462237 7.700227 4.079104 11.114267 10.610548 2.186513 3.303554 8.702971 3.663046 11.960563 11.509981 1.112379 2.691623 6.535940 5.955779 6.131362 5.525802 8.195610 7.742271 3.508134 4.405086 11.821965 10.763073 9.916052 11.329927 2.492355 3.095166 4.013102 4.079629 12.892003 11.459090 10.969126 12.168432 0.000000 13.524979 2.060047 9.174381 5.664694 10.876933 3.431908 7.119091 6.421181 8.624545 4.900986 11.886424 11.601610 2.196452 3.872425 9.510041 4.592074 12.874083 12.622948 1.102631 3.342062 7.085535 6.832932 6.982612 6.745123 9.062309 8.865910 4.467407 4.815659 12.510682 11.433880 10.981417 12.233584 2.567687 2.480386 4.118944 4.900943 13.744334 12.443763 12.171025 13.336423 1.809712 0.000000 14.522601 2.062923 11.033951 4.708543 12.080244 3.433755 8.365478 7.041793 9.581514 5.852954 13.382408 12.330748 3.873723 2.193050 10.896652 4.521535 14.272755 13.321039 3.337607 1.102068 8.621781 8.437348 7.208864 6.997353 9.710380 9.558994 5.930284 6.194738 13.949413 13.250885 11.436037 12.891517 4.907422 4.110604 2.482973 2.610578 15.290660 13.908421 12.896018 13.745903 3.673066 4.113340 0.000000 13.164365 2.126670 9.770433 3.885259 10.816209 2.777282 7.164961 5.908510 8.357909 4.779785 12.100135 11.098229 3.308380 2.183873 9.637247 3.612134 12.885787 11.977770 2.690830 1.111208 7.571653 7.092395 6.289826 5.714299 8.634539 8.227453 4.638624 5.348145 12.759718 11.957788 10.223804 11.764453 4.098141 4.010702 3.096812 2.501980 13.906164 12.436826 11.460491 12.442544 2.485812 3.674788 1.808440 0.000000 C14H24N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,17,18,19,20,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:44OOO1O1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5;s5;s6;s6;s3s5s9;s4s6s10;s1s11;s1s12;s2s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1487792 0.0777618 0.0746623 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= 14196 NPrTT= 71368 LenC2= 10789 LenP2D= 33561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.68D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -956.659667119150 -956.452539717318 0.207127401832 -956.922999734426 -0.470460017108 -956.987197841288 -0.064198106862 -957.053806765818 -0.066608924531 -957.059810807773 -0.006004041955 -957.060215551358 -0.000404743585 -957.060244958835 -0.000029407477 -957.060554524230 -0.000309565395 -957.060554421141 0.000000103089 -957.060555370801 -0.000000949660 -957.060556740760 -0.000001369959 -957.060557244945 -0.000000504185 -957.060557249597 -0.000000004652 -957.060557249698 -0.000000000101 -957.060557249763 -0.000000000065 -957.060557249758 0.000000000005 -957.060557250 17 9.524658111633e+02 -5.265637336321e+03 1.840588513253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 630000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.21D+02 5.62D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 7.06D+01 1.53D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.59D-01 3.76D-02. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 8.43D-05 6.17D-04. 70 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.58D-09 4.98D-06. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.87D-13 3.44D-08. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.04D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.787 -8.262 171.857 -0.007 -0.017 126.565 311.781 -37.897 329.151 -0.015 -0.045 211.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3802S Sun Dec 3 07:58:06 2017 -18.77006 -18.77005 -18.72722 -18.72721 -14.03412 -14.03411 -9.99691 -9.99690 -9.95461 -9.95461 -9.94924 -9.94923 -9.94772 -9.94772 -9.93298 -9.93297 -9.90964 -9.90964 -9.89130 -9.89121 -0.94794 -0.94793 -0.93705 -0.93702 -0.85343 -0.85342 -0.73324 -0.71733 -0.71476 -0.69387 -0.66603 -0.65143 -0.61397 -0.60341 -0.59176 -0.56329 -0.54785 -0.52241 -0.49566 -0.49557 -0.45190 -0.44886 -0.43727 -0.43623 -0.43475 -0.43114 -0.42961 -0.42797 -0.42549 -0.40971 -0.40583 -0.39419 -0.38322 -0.37626 -0.36716 -0.36676 -0.35934 -0.35103 -0.34214 -0.34088 -0.33272 -0.33096 -0.32707 -0.31667 -0.31206 -0.30085 -0.29817 -0.29284 -0.28170 -0.27064 -0.27040 -0.22618 -0.22604 -0.20000 -0.19887 -0.19650 -0.19646 -0.02176 -0.02094 0.04183 0.04249 0.07176 0.07436 0.07879 0.08142 0.08679 0.09197 0.09396 0.10423 0.10509 0.10998 0.11632 0.11733 0.12052 0.12441 0.12784 0.13600 0.14447 0.14679 0.14786 0.15175 0.16146 0.16509 0.16804 0.17101 0.17541 0.17846 0.18109 0.18373 0.19390 0.19619 0.19834 0.19887 0.20471 0.20869 0.20972 0.21545 0.22150 0.23502 0.24016 0.24122 0.24300 0.26161 0.26608 0.27980 0.28090 0.28386 0.28718 0.28863 0.29773 0.30618 0.30713 0.31108 0.31669 0.32632 0.33183 0.33428 0.34170 0.34470 0.35026 0.35481 0.36376 0.38063 0.38322 0.38626 0.39776 0.40176 0.41782 0.43094 0.44278 0.44399 0.45108 0.45514 0.46347 0.47632 0.48197 0.49416 0.49657 0.50680 0.52016 0.52317 0.53496 0.53775 0.55987 0.58959 0.61301 0.65791 0.66857 0.67164 0.67695 0.68304 0.70209 0.78305 0.80674 0.81018 0.83062 0.83506 0.85578 0.86025 0.86614 0.86971 0.87596 0.89107 0.89951 0.90614 0.91152 0.93776 0.94286 0.94701 0.95304 0.96309 0.96688 0.98562 0.99069 0.99334 1.02894 1.04302 1.04855 1.04927 1.05867 1.07896 1.09179 1.09583 1.10026 1.11221 1.12616 1.12957 1.13459 1.13999 1.15193 1.17572 1.17985 1.18444 1.20556 1.22510 1.22777 1.25693 1.29797 1.38625 1.39049 1.46443 1.47702 1.47855 1.54030 1.67881 1.67902 1.69042 1.69290 22.40030 22.45207 22.45934 22.47295 22.53259 22.53324 22.55850 22.58685 22.58736 22.61919 22.63604 22.63646 22.68484 22.68956 31.50029 31.51151 41.50935 41.50935 41.56121 41.56162 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.244787 -0.244774 -0.288108 -0.288080 -0.151306 -0.151263 -0.369125 -0.369178 -0.537730 -0.537643 -0.366393 -0.373920 -0.374082 -0.366529 0.243729 0.243639 -0.302157 -0.290385 -0.290301 -0.302095 0.213056 0.212552 0.213103 0.212519 0.231577 0.228420 0.228369 0.231596 0.224849 0.264813 0.236814 0.230374 0.236828 0.230409 0.224853 0.264828 0.223450 0.200557 0.191567 0.222170 0.191571 0.222172 0.223446 0.200596 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 O O O O N N C C C C C C C C C C C C C C -0.244787 -0.244774 -0.288108 -0.288080 -0.151306 -0.151263 0.056484 0.056444 -0.077734 -0.077678 0.123269 0.093268 0.093154 0.123152 0.243729 0.243639 0.121849 0.123352 0.123442 0.121947 0.00000 2.48282686e-04 6.37511511e-05 -2.23832377e-03 2.31787371e+02 -8.26155766e+00 1.71857144e+02 -7.36215980e-03 -1.65039736e-02 1.26564814e+02 0.0003 0.0006 0.0009 2.1419 6.7655 14.8541 18.3681 34.9844 35.5411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8359 34.9264 35.3320 48.1992 59.0411 65.7692 87.0411 92.1471 104.0454 141.4247 150.0378 161.8145 180.7074 217.9173 271.2279 277.1946 282.2315 330.9045 342.4785 363.9842 385.7717 397.5791 398.1108 446.4768 453.7795 482.4543 503.7671 539.4365 544.4130 562.0343 568.4697 618.0483 625.5126 726.6812 750.4581 767.1440 795.1989 795.6744 802.7916 833.6593 834.0786 891.7588 896.2302 907.4412 932.3602 940.4868 1012.2684 1012.4707 1017.2851 1020.1131 1050.8990 1051.0458 1057.1084 1061.5130 1070.9253 1071.3509 1072.3324 1093.8828 1108.1258 1109.7344 1124.1015 1181.9753 1184.6618 1192.2011 1192.3200 1199.7680 1213.1623 1237.3429 1237.9135 1257.8632 1260.2300 1273.3150 1273.3619 1286.5397 1291.0715 1296.8255 1325.3543 1327.3309 1339.4265 1341.6001 1343.2064 1353.6773 1354.1054 1363.5343 1366.8576 1366.8733 1412.7093 1413.9872 1443.2238 1446.2804 1447.7333 1447.7446 1453.7635 1453.8056 1455.7076 1455.9818 1463.2380 1463.8345 1464.1014 1479.5332 1581.4827 1582.5896 2946.7775 2946.8495 2958.8633 2958.9473 2960.8773 2961.3560 2973.3493 2973.4922 2982.2502 2982.3623 2991.8847 3000.3981 3008.4007 3009.3517 3040.9482 3069.2076 3081.1089 3081.1215 3081.8898 3081.9298 3088.9695 3089.0206 3097.7114 3097.9502 6.0748 3.5829 5.4914 3.7609 5.2383 5.3092 4.7539 1.7080 4.4003 2.8278 3.7156 2.4756 3.1879 2.4109 2.4016 2.9489 2.9597 3.2316 4.8702 4.8644 5.1920 1.9004 1.9098 2.9188 2.7287 4.0498 4.2084 2.5691 2.6414 3.3244 3.5335 2.3531 2.2707 1.1248 4.4807 4.3271 4.0510 4.2013 1.4460 1.6723 1.6678 2.7719 2.4612 1.5587 3.1993 3.1751 2.3298 2.3449 2.8735 2.6761 2.2028 2.2028 3.2617 2.6875 2.5659 3.5391 2.1929 2.4961 2.1345 2.1307 1.2595 2.2522 2.6651 1.0720 1.0788 1.5923 1.5764 1.4330 1.3412 1.6513 1.6571 1.2008 1.2012 1.0450 1.4465 1.1601 1.2610 1.2403 1.3825 1.2255 1.3337 1.3859 1.3331 1.6392 1.3047 1.3040 2.6902 2.7933 1.1061 1.1057 1.0836 1.0836 1.0985 1.0990 1.0848 1.0844 1.0801 1.1178 1.1208 1.0957 8.0815 7.9080 1.0683 1.0683 1.0679 1.0680 1.0594 1.0599 1.0678 1.0678 1.0649 1.0649 1.0612 1.0597 1.0982 1.0992 1.1026 1.1038 1.0957 1.0957 1.0963 1.0963 1.0988 1.0988 1.0925 1.0924 0.0008 0.0026 0.0040 0.0051 0.0108 0.0135 0.0212 0.0085 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