Gaussian 09 GINC-KIMIK2071 CBGUSER 000274321 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28616.inp" -scrdir="/scratch/" chk=000274321.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274321 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 19 19 19 20 20 20 11 13 12 14 17 18 15 17 33 16 18 34 9 11 21 22 10 12 23 24 13 17 14 18 25 26 27 28 19 20 16 29 30 31 32 35 36 37 38 39 40 1.4849 1.3804 1.4849 1.3804 1.2323 1.2323 1.48 1.4095 1.02 1.48 1.4095 1.0201 1.5091 1.5399 1.1043 1.1121 1.5091 1.5398 1.1043 1.1121 1.3625 1.4579 1.3625 1.4579 1.0986 1.0992 1.0987 1.0992 1.4702 1.4702 1.5475 1.1119 1.1175 1.1175 1.1119 1.1002 1.1025 1.1112 1.1002 1.1025 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 15 17 16 16 18 9 9 9 11 11 21 10 10 10 12 12 23 7 7 13 8 8 14 1 1 1 7 7 25 2 2 2 8 8 27 1 1 9 2 2 10 5 5 5 16 16 29 6 6 6 15 15 31 3 3 5 4 4 6 13 13 13 35 35 36 14 14 14 38 38 39 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 17 33 33 18 34 34 11 21 22 21 22 22 12 23 24 23 24 24 13 17 17 14 18 18 7 25 26 25 26 26 8 27 28 27 28 28 9 19 19 10 20 20 16 29 30 29 30 30 15 31 32 31 32 32 5 9 9 6 10 10 35 36 37 36 37 37 38 39 40 39 40 40 107.899 107.8989 118.8035 114.3706 118.8756 118.8009 114.3698 118.8733 102.8133 111.9715 111.048 111.681 112.4169 107.0017 102.8142 111.9745 111.0456 111.6831 112.4192 106.9963 109.5689 124.7318 125.5324 109.5686 124.7334 125.5311 106.2954 104.5608 104.6602 114.5028 114.3243 111.3453 106.2955 104.5602 104.6597 114.5011 114.3273 111.3449 113.3782 114.2891 132.331 113.3782 114.2887 132.3313 111.8983 108.4883 108.8834 109.97 110.6102 106.8347 111.8997 108.8841 108.4872 110.608 109.9724 106.8334 119.9599 123.3149 116.6942 119.9591 123.3184 116.6915 112.3607 111.54 110.3521 106.975 108.3472 107.0391 112.3592 111.5413 110.3517 106.9747 108.343 107.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 14 14 14 12 12 17 17 17 33 33 33 15 15 33 33 18 18 18 34 34 34 16 16 34 34 11 11 21 21 22 22 9 9 9 21 21 21 22 22 22 12 12 23 23 24 24 10 10 10 23 23 23 24 24 24 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 1 1 1 9 9 9 2 2 2 10 10 10 5 5 5 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 13 13 12 12 12 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 7 25 26 9 19 8 27 28 10 20 16 29 30 16 29 30 3 9 3 9 15 31 32 15 31 32 4 10 4 10 13 17 13 17 13 17 1 25 26 1 25 26 1 25 26 14 18 14 18 14 18 2 27 28 2 27 28 2 27 28 1 19 1 19 3 5 3 5 2 20 2 20 4 6 4 6 35 36 37 35 36 37 38 39 40 38 39 40 6 31 32 6 31 32 6 31 32 -2.1033 -123.5946 119.2327 1.3895 -179.0308 -2.0914 -123.5804 119.2479 1.3828 -179.0366 90.043 -148.4554 -32.5354 -58.6148 62.8867 178.8067 18.5721 -163.3847 165.8155 -16.1412 90.082 -32.4951 -148.4133 -58.565 178.8578 62.9396 18.5534 -163.4044 165.786 -16.1718 -1.2466 174.2699 118.7737 -65.7099 -121.6819 53.8345 1.9819 116.8856 -112.948 -118.2389 -3.3351 126.8312 121.4706 -123.6256 6.5407 -1.2378 174.2804 118.7869 -65.6949 -121.6751 53.8431 1.9697 116.8717 -112.9613 -118.2563 -3.3542 126.8128 121.4572 -123.6408 6.5262 -0.0407 -179.5225 -175.5128 5.0054 -156.388 25.6407 18.4189 -159.5524 -0.0424 -179.5253 -175.5164 5.0007 -156.3963 25.6335 18.4127 -159.5575 42.2753 -77.8418 163.3146 -138.2465 101.6363 -17.2073 42.316 -77.8006 163.3487 -138.2048 101.6787 -17.1721 -60.3096 61.2804 179.0454 179.0465 -59.3635 58.4016 61.2801 -177.1299 -59.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11866 LenP2D= 38262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.20D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00140 0.00306 0.00514 0.00643 0.00846 0.00966 0.01161 0.01251 0.01291 0.01322 0.01352 0.01392 0.01474 0.01522 0.01780 0.02023 0.02046 0.02607 0.04213 0.04233 0.04286 0.04392 0.04500 0.04703 0.04987 0.05216 0.05345 0.05363 0.05433 0.05836 0.05932 0.06143 0.07415 0.07651 0.07667 0.07739 0.07985 0.08015 0.08832 0.08986 0.09186 0.09328 0.11256 0.11356 0.11382 0.11486 0.12683 0.13878 0.15270 0.15395 0.15707 0.15932 0.15993 0.15999 0.16017 0.16034 0.22114 0.22259 0.22626 0.22690 0.23245 0.24669 0.24757 0.24930 0.24994 0.25010 0.25023 0.25049 0.25196 0.26389 0.27742 0.27976 0.28135 0.28997 0.30729 0.31461 0.31831 0.32053 0.32366 0.32381 0.32422 0.32451 0.32475 0.32682 0.33183 0.33212 0.33287 0.33409 0.33441 0.33500 0.33655 0.33665 0.33756 0.33792 0.33819 0.33843 0.34624 0.35020 0.35719 0.36652 0.37260 0.38597 0.43537 0.44052 0.44331 0.44391 0.46710 0.46920 0.49766 0.50449 0.53133 0.79315 0.90286 RFO step: Lambda=-7.94053596D-08. 1 2 3 0.00141007 0.00000142 0.00000000 0.00000111 0.00000022 0.00000022 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 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 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 2.84887 2.65341 2.84847 2.65248 2.42993 2.43119 2.76737 2.64086 1.93131 2.76964 2.64003 1.93084 2.89875 2.93591 2.09427 2.09132 2.89911 2.93609 2.09416 2.09121 2.59714 2.78323 2.59794 2.78283 2.08065 2.08639 2.08061 2.08593 2.82510 2.82528 2.95105 2.09043 2.08508 2.08511 2.09004 2.08990 2.08937 2.07913 2.09038 2.08916 2.07897 1.87287 1.87339 2.11076 2.04193 2.06397 2.11137 2.04615 2.06546 1.78826 1.94766 1.95191 1.94464 1.94244 1.88885 1.78868 1.94747 1.95437 1.94499 1.93960 1.88865 1.91248 2.17601 2.19458 1.91159 2.17703 2.19443 1.85568 1.86237 1.85841 1.99499 1.96562 1.91749 1.85514 1.86237 1.85871 1.99492 1.96569 1.91773 1.97842 2.00358 2.30103 1.97867 2.00212 2.30227 1.94106 1.92521 1.86282 1.91094 1.92697 1.89595 1.94343 1.86388 1.92142 1.92538 1.91344 1.89525 2.10937 2.16929 2.00452 2.10870 2.16807 2.00639 1.92740 1.92450 1.90462 1.86954 1.91796 1.91973 1.92683 1.92406 1.90619 1.86889 1.91687 1.92085 -0.16350 -2.29960 1.93621 0.09327 -3.06507 -0.16439 -2.30010 1.93528 0.09331 -3.06374 1.63671 -2.52270 -0.46609 -1.11447 1.00931 3.06591 0.19989 -2.93734 2.94629 -0.19094 1.59333 -0.50957 -2.56392 -1.17643 3.00385 0.94950 0.18984 -2.94566 2.95561 -0.17988 -0.11760 3.00825 1.96492 -1.19240 -2.19956 0.92630 0.16618 2.21601 -1.86271 -1.91845 0.13138 2.33584 2.25476 -1.97860 0.22586 -0.11895 3.00572 1.96414 -1.19437 -2.19899 0.92569 0.16750 2.21693 -1.86147 -1.91732 0.13211 2.33690 2.25786 -1.97590 0.22889 0.01938 -3.10181 -3.10627 0.05573 -2.98334 0.15372 0.13999 -3.00614 0.02026 -3.10245 -3.10420 0.05627 -2.98644 0.14881 0.13551 -3.01242 1.02325 -1.03950 3.13328 -2.13897 2.08146 -0.02894 1.04396 -1.01737 -3.12989 -2.11671 2.10515 -0.00738 -0.85176 1.21455 -2.98232 -2.98383 -0.91752 1.16879 1.21276 -3.00411 -0.91780 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00008 -0.00002 -0.00003 -0.00004 -0.00002 0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00034 0.00008 0.00041 0.00085 0.00097 0.00077 0.00090 -0.00083 -0.00080 -0.00082 -0.00107 -0.00104 -0.00106 0.00017 0.00021 0.00006 -0.00016 -0.00012 -0.00028 -0.00051 -0.00059 -0.00061 -0.00051 -0.00060 -0.00061 -0.00051 -0.00060 -0.00061 -0.00001 -0.00001 -0.00004 0.00004 -0.00007 0.00005 -0.00002 0.00008 0.00002 -0.00009 -0.00011 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00010 0.00004 -0.00002 -0.00006 0.00000 -0.00002 -0.00006 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00003 0.00009 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00021 -0.00003 0.00010 -0.00017 0.00009 0.00023 0.00004 0.00000 0.00008 -0.00017 -0.00014 0.00014 0.00007 -0.00016 -0.00005 0.00012 -0.00003 -0.00005 0.00016 0.00003 -0.00007 0.00003 -0.00006 0.00002 0.00003 0.00007 -0.00006 -0.00006 -0.00003 0.00010 -0.00003 -0.00007 0.00003 -0.00004 0.00024 -0.00026 0.00010 0.00005 0.00005 -0.00010 -0.00003 0.00004 -0.00001 0.00026 -0.00002 0.00005 -0.00037 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-0.00042 -0.00029 -0.00039 -0.00032 -0.00019 -0.00029 2.84886 2.65340 2.84842 2.65252 2.42986 2.43123 2.76736 2.64094 1.93133 2.76955 2.63992 1.93081 2.89872 2.93590 2.09427 2.09133 2.89907 2.93599 2.09420 2.09118 2.59708 2.78322 2.59792 2.78277 2.08065 2.08639 2.08056 2.08599 2.82509 2.82525 2.95114 2.09043 2.08509 2.08512 2.09004 2.08991 2.08936 2.07914 2.09040 2.08915 2.07897 1.87284 1.87319 2.11073 2.04203 2.06380 2.11147 2.04638 2.06549 1.78826 1.94774 1.95174 1.94450 1.94258 1.88892 1.78852 1.94742 1.95450 1.94496 1.93955 1.88880 1.91251 2.17594 2.19461 1.91153 2.17705 2.19446 1.85575 1.86232 1.85835 1.99496 1.96572 1.91746 1.85507 1.86241 1.85866 1.99515 1.96543 1.91783 1.97847 2.00363 2.30093 1.97864 2.00216 2.30226 1.94132 1.92519 1.86287 1.91057 1.92695 1.89607 1.94362 1.86392 1.92148 1.92532 1.91311 1.89536 2.10938 2.16927 2.00453 2.10866 2.16801 2.00650 1.92738 1.92452 1.90456 1.86952 1.91807 1.91969 1.92678 1.92406 1.90621 1.86883 1.91684 1.92097 -0.16307 -2.29913 1.93676 0.09318 -3.06525 -0.16689 -2.30286 1.93242 0.09474 -3.06246 1.63681 -2.52291 -0.46615 -1.11407 1.00940 3.06616 0.20032 -2.93648 2.94647 -0.19033 1.59262 -0.51033 -2.56487 -1.17822 3.00201 0.94747 0.18996 -2.94517 2.95686 -0.17827 -0.11706 3.00815 1.96534 -1.19263 -2.19910 0.92610 0.16561 2.21540 -1.86331 -1.91905 0.13073 2.33521 2.25406 -1.97934 0.22514 -0.12075 3.00378 1.96219 -1.19647 -2.20068 0.92384 0.17004 2.21960 -1.85869 -1.91461 0.13495 2.33985 2.26043 -1.97320 0.23170 0.01908 -3.10200 -3.10592 0.05619 -2.98185 0.15476 0.14072 -3.00585 0.02056 -3.10198 -3.10376 0.05688 -2.98508 0.14980 0.13670 -3.01161 1.02127 -1.04146 3.13139 -2.14107 2.07939 -0.03095 1.04385 -1.01738 -3.13006 -2.11699 2.10497 -0.00771 -0.85229 1.21416 -2.98283 -2.98425 -0.91780 1.16840 1.21245 -3.00429 -0.91809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.009012 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 19 19 19 20 20 20 11 13 12 14 17 18 15 17 33 16 18 34 9 11 21 22 10 12 23 24 13 17 14 18 25 26 27 28 19 20 16 29 30 31 32 35 36 37 38 39 40 1.5076 1.4041 1.5073 1.4036 1.2859 1.2865 1.4644 1.3975 1.022 1.4656 1.397 1.0218 1.534 1.5536 1.1082 1.1067 1.5341 1.5537 1.1082 1.1066 1.3743 1.4728 1.3748 1.4726 1.101 1.1041 1.101 1.1038 1.495 1.4951 1.5616 1.1062 1.1034 1.1034 1.106 1.1059 1.1056 1.1002 1.1062 1.1055 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 15 15 17 16 16 18 9 9 9 11 11 21 10 10 10 12 12 23 7 7 13 8 8 14 1 1 1 7 7 25 2 2 2 8 8 27 1 1 9 2 2 10 5 5 5 16 16 29 6 6 6 15 15 31 3 3 5 4 4 6 13 13 13 35 35 36 14 14 14 38 38 39 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 17 33 33 18 34 34 11 21 22 21 22 22 12 23 24 23 24 24 13 17 17 14 18 18 7 25 26 25 26 26 8 27 28 27 28 28 9 19 19 10 20 20 16 29 30 29 30 30 15 31 32 31 32 32 5 9 9 6 10 10 35 36 37 36 37 37 38 39 40 39 40 40 107.3077 107.3375 120.9376 116.9941 118.2565 120.9728 117.2358 118.3419 102.46 111.5925 111.8359 111.4198 111.2935 108.223 102.4837 111.5817 111.9774 111.44 111.131 108.2115 109.5768 124.6761 125.7403 109.5258 124.7348 125.7316 106.3225 106.7062 106.4789 114.3047 112.6219 109.864 106.2919 106.7062 106.496 114.3003 112.6257 109.8779 113.3551 114.7968 131.8392 113.3692 114.713 131.9102 111.2147 110.3064 106.7316 109.4886 110.4074 108.63 111.3503 106.7924 110.0891 110.316 109.6318 108.5898 120.8583 124.291 114.8503 120.8197 124.2214 114.9579 110.4319 110.2655 109.1266 107.1167 109.891 109.9922 110.3992 110.2404 109.2168 107.0795 109.8285 110.0567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 14 14 14 12 12 17 17 17 33 33 33 15 15 33 33 18 18 18 34 34 34 16 16 34 34 11 11 21 21 22 22 9 9 9 21 21 21 22 22 22 12 12 23 23 24 24 10 10 10 23 23 23 24 24 24 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 1 1 1 9 9 9 2 2 2 10 10 10 5 5 5 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 13 13 12 12 12 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 16 16 7 25 26 9 19 8 27 28 10 20 16 29 30 16 29 30 3 9 3 9 15 31 32 15 31 32 4 10 4 10 13 17 13 17 13 17 1 25 26 1 25 26 1 25 26 14 18 14 18 14 18 2 27 28 2 27 28 2 27 28 1 19 1 19 3 5 3 5 2 20 2 20 4 6 4 6 35 36 37 35 36 37 38 39 40 38 39 40 6 31 32 6 31 32 6 31 -9.368 -131.7572 110.9368 5.3438 -175.6154 -9.4186 -131.7861 110.8835 5.3465 -175.5396 93.7768 -144.5398 -26.7051 -63.8544 57.829 175.6637 11.4526 -168.2974 168.81 -10.94 91.2912 -29.196 -146.9017 -67.4046 172.1082 54.4025 10.8767 -168.7737 169.3439 -10.3066 -6.7383 172.3603 112.5818 -68.3197 -126.0256 53.0729 9.5217 126.9682 -106.7255 -109.9192 7.5274 133.8336 129.1883 -113.3652 12.9411 -6.8154 172.2153 112.5369 -68.4324 -125.9927 53.038 9.5969 127.0207 -106.6543 -109.8545 7.5693 133.8943 129.3657 -113.2105 13.1146 1.1106 -177.7205 -177.976 3.1928 -170.933 8.8073 8.0206 -172.2392 1.161 -177.7573 -177.8577 3.224 -171.1105 8.5265 7.764 -172.599 58.6279 -59.5591 179.524 -122.5541 119.2588 -1.6581 59.8145 -58.291 -179.3296 -121.2785 120.616 -0.4226 -48.8024 69.5888 -170.8745 -170.9609 -52.5698 66.9669 69.4862 -172.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158976 0.000000 4.281659 5.311475 0.000000 5.311271 4.281693 4.228861 0.000000 4.709337 6.131352 2.289096 3.252279 0.000000 6.130568 4.709318 3.251501 2.289102 2.988945 0.000000 2.420583 5.101293 3.729070 3.352845 3.002620 4.578421 0.000000 5.100722 2.420572 3.352701 3.729110 4.578898 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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 1.13238 0.85930 0.95269 0.89352 1.26345 1.16446 0.99726 0.43769 0.36007 0.18725 1.13238 0.85930 0.95269 0.89352 1.25816 1.16693 1.00010 0.43291 0.36156 0.19054 1.13238 0.85931 0.96009 0.85367 1.05838 1.30340 1.06479 0.34012 0.44963 0.26690 1.13238 0.85931 0.96010 0.85366 1.06193 1.29751 1.06714 0.34001 0.44847 0.26816 1.15923 0.83105 0.82663 0.74473 1.10171 0.95980 1.02719 0.37920 0.11192 0.22641 1.15923 0.83105 0.82664 0.74477 1.09500 0.96900 1.02469 0.37088 0.12448 0.22215 1.17420 0.81416 0.72015 0.67084 0.93869 0.86287 0.89892 0.22941 0.09827 0.14359 1.17420 0.81416 0.72015 0.67084 0.93646 0.86327 0.90075 0.22488 0.10081 0.14560 1.17419 0.81399 0.73964 0.40148 0.88347 0.90392 0.87228 0.22145 0.03515 -0.08259 1.17419 0.81399 0.73963 0.40156 0.88404 0.90301 0.87265 0.21422 0.04396 -0.08427 1.17443 0.81408 0.74950 0.62869 0.97496 0.89938 0.71127 0.21067 0.10991 0.06485 1.17443 0.81408 0.74951 0.62867 0.97429 0.90615 0.70518 0.20746 0.11494 0.06297 1.17452 0.81382 0.78145 0.31869 0.77182 0.83627 0.90487 0.14948 0.05336 -0.08182 1.17452 0.81382 0.78145 0.31868 0.77182 0.82944 0.91171 0.14538 0.05790 -0.08232 1.17433 0.81425 0.73076 0.63572 0.85797 0.82830 0.94186 0.12357 0.12201 0.16507 1.17433 0.81425 0.73077 0.63568 0.84938 0.83528 0.94349 0.11686 0.12736 0.16620 1.17446 0.81383 0.78794 0.25321 0.79507 0.89224 0.83249 0.12152 0.09375 0.09104 1.17446 0.81383 0.78795 0.25320 0.80032 0.88770 0.83180 0.12331 0.09311 0.08993 1.17411 0.81432 0.72337 0.71130 0.93907 0.95300 0.87426 0.22997 0.22376 0.15147 1.17411 0.81432 0.72336 0.71129 0.94088 0.95264 0.87282 0.23173 0.22367 0.14987 0.51520 0.26757 0.50389 0.19974 0.51520 0.26757 0.50388 0.19975 0.51810 0.25249 0.51721 0.24818 0.51809 0.25253 0.51721 0.24819 0.51142 0.26833 0.50239 0.25078 0.50237 0.25083 0.51143 0.26835 0.49841 0.19339 0.49840 0.19338 0.50704 0.25543 0.50571 0.24872 0.49657 0.21656 0.50703 0.25543 0.50572 0.24870 0.49657 0.21653 0.0272 0.9382 -0.0160 0.9387 -112.5561 -113.4631 -120.8586 0.1626 9.2889 -0.3852 3.0698 2.1628 -5.2327 0.1626 9.2889 -0.3852 -9.8927 57.7327 6.1256 -1.8287 1.6174 1.9172 -4.8872 -38.0267 -1.0018 1.4157 -2456.5032 -2503.8806 -1516.9209 -1.0175 379.3601 16.1556 -5.6330 256.0200 2.3801 -909.5720 -618.2660 -663.7053 3.7688 166.9992 -3.7676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215305 0.000000 4.378472 5.575530 0.000000 5.497179 4.376871 4.514777 0.000000 4.718188 6.085407 2.334480 3.224258 0.000000 6.097346 4.719719 3.307333 2.334217 2.857198 0.000000 2.450092 5.336241 3.845998 3.643436 2.939264 4.655895 0.000000 5.407647 2.449508 3.788247 3.846796 4.689487 2.942227 5.147227 0.000000 2.321727 5.063567 2.440619 3.917813 2.419111 4.108025 1.533954 4.343053 0.000000 5.064528 2.321854 4.000296 2.440224 4.095237 2.420013 4.276675 1.534144 3.894781 0.000000 1.507557 5.265918 4.818895 4.725873 4.415104 5.849123 1.553616 5.644230 2.407305 4.890227 0.000000 5.335337 1.507343 4.845623 4.818768 5.872481 4.417641 5.634617 1.553710 4.945354 2.407926 5.712312 0.000000 1.404124 5.022048 3.004376 5.003790 3.721797 5.114534 2.377947 4.585445 1.374348 4.438368 2.346019 4.811486 0.000000 4.984184 1.403632 5.060701 3.003074 5.081907 3.723036 4.478050 2.377698 4.405468 1.374772 4.708027 2.345903 4.724799 0.000000 6.104136 6.707371 2.823807 3.602858 1.464431 2.500659 4.369784 4.943936 3.784240 4.496341 5.846558 6.347504 5.006433 5.687715 0.000000 6.713166 6.106995 3.646358 2.823383 2.497665 1.465629 4.923132 4.376207 4.502178 3.786902 6.334068 5.852087 5.704161 5.008322 1.561629 0.000000 3.736598 5.420110 1.285865 3.712737 1.397482 3.163649 2.663258 4.032185 1.472821 3.753896 3.839152 5.035119 2.534307 4.675839 2.490333 3.367106 0.000000 5.395263 3.736329 3.762745 1.286528 3.126663 1.397042 3.947964 2.663955 3.726260 1.472609 4.967643 3.839607 4.674293 2.534393 3.347912 2.491437 3.286173 0.000000 2.442801 5.409037 3.089363 6.088631 4.599325 5.719141 3.856507 4.733444 2.620081 5.056658 3.735928 4.830623 1.494977 5.426897 5.662052 6.399163 3.233524 5.499677 0.000000 5.302528 2.441333 6.108226 3.088984 5.654317 4.601523 4.561649 3.856649 4.971545 2.621276 4.651750 3.735134 5.366759 1.495073 6.366459 5.663496 5.462209 3.235125 6.321543 0.000000 3.138275 6.422076 4.288797 4.200333 3.004919 5.208924 1.108241 6.105126 2.198276 5.213911 2.213483 6.698758 3.087789 5.498056 4.411585 5.174147 3.055102 4.658769 4.499383 5.490911 0.000000 3.271432 4.879264 4.153310 2.674168 2.931028 4.102413 1.106677 4.797135 2.200134 3.667938 2.210702 5.354361 3.175853 3.819459 4.196585 4.417806 2.962307 3.202921 4.604426 3.733357 1.794437 0.000000 6.497444 3.137385 4.376372 4.289791 5.250569 3.011580 6.100853 1.108182 5.286159 2.198264 6.703558 2.213776 5.614365 3.087123 5.207076 4.419953 4.757454 3.056567 5.684009 4.499340 7.003878 5.678207 0.000000 4.990545 3.270506 2.835947 4.157786 4.165818 2.934021 4.851918 1.106620 3.776031 2.202024 5.417167 2.208686 3.962508 3.176820 4.450598 4.206332 3.316722 2.965380 3.925371 4.606107 5.744123 4.712551 1.794213 0.000000 2.106965 6.291419 5.666759 5.578956 5.111408 6.812742 2.243680 6.744535 3.243943 5.961664 1.101031 6.787345 3.133331 5.737655 6.566825 7.163399 4.650429 5.951976 4.432333 5.526856 2.415378 2.948308 7.801269 6.494855 0.000000 2.106177 4.589904 5.357864 4.555917 4.974354 5.905766 2.225369 5.409802 3.081130 4.559923 1.104069 5.280229 2.990489 4.088143 6.326884 6.561636 4.427211 4.829437 4.273822 3.833150 3.039436 2.391397 6.466979 5.391348 1.804811 0.000000 6.368866 2.106765 5.721341 5.666981 6.842444 5.116126 6.733433 2.243696 6.024347 3.244807 6.785399 1.101011 5.853518 3.133278 7.184436 6.573732 6.031454 4.651649 5.732739 4.431593 7.795809 6.423652 2.415766 2.945570 7.850360 6.308185 0.000000 4.690579 2.106040 4.653530 5.356927 5.937078 4.974071 5.434855 2.225313 4.631358 3.080996 5.319549 1.103825 4.210389 2.989950 6.573834 6.331151 4.896141 4.426327 4.022782 4.272190 6.501560 5.366104 3.039764 2.388848 6.356037 4.969632 1.804748 0.000000 6.812327 7.724014 3.752265 4.250522 2.119584 3.440225 4.908104 6.030793 4.520909 5.494833 6.439583 7.432477 5.786245 6.635793 1.106207 2.194316 3.335755 4.238955 6.502489 7.175098 4.710760 4.752194 6.263069 5.556783 7.030395 6.988973 8.273359 7.659701 0.000000 6.292893 6.916638 2.369572 4.417297 2.071796 2.844924 4.918478 4.901678 4.012774 4.798962 6.293629 6.319381 5.046025 6.070127 1.103374 2.204032 2.557933 3.887300 5.411487 6.947442 5.024159 4.904579 5.096066 4.228786 7.047073 6.821980 7.093210 6.467182 1.794702 0.000000 6.928278 6.303943 4.461488 2.389310 2.841304 2.073634 4.883881 4.928313 4.809788 4.023640 6.311643 6.305463 6.091997 5.057874 2.202877 1.103393 3.909568 2.570674 6.984685 5.425207 5.052949 4.208664 5.023520 4.925083 7.070475 6.469570 7.053326 6.840030 2.489992 3.112307 0.000000 7.727675 6.813990 4.287851 3.769466 3.438635 2.117749 6.010809 4.901250 5.498422 4.522560 7.417940 6.434285 6.649283 5.792408 2.196015 1.105999 4.253816 3.342893 7.204658 6.517248 6.235293 5.523336 4.707723 4.737954 8.253485 7.643572 7.027521 6.977076 2.573522 2.493685 1.794097 0.000000 4.651112 6.124213 3.230237 2.821312 1.022006 3.216069 2.478074 5.081489 2.546640 4.199314 4.028249 6.161623 3.920070 4.994363 2.132537 2.827964 2.085608 3.133079 5.046813 5.295427 2.408476 2.281568 5.698297 4.729107 4.637542 4.539366 7.167925 6.267328 2.499177 2.984831 2.769758 3.858548 0.000000 6.182758 4.654346 2.966003 3.231127 3.262187 1.021759 5.093734 2.482747 4.261950 2.548737 6.180521 4.032799 5.077741 3.922649 2.860824 2.136060 3.222360 2.085910 5.414834 5.049920 5.713017 4.698290 2.415204 2.287089 7.187648 6.263971 4.643295 4.542380 3.884008 2.805881 2.985618 2.481181 3.844686 0.000000 2.724701 4.857419 3.776278 6.357837 5.361014 6.025484 4.432667 4.480901 3.330480 4.962099 4.071909 4.244329 2.147644 5.146421 6.376551 6.909033 3.990730 5.686794 1.105929 6.094034 5.229578 5.045219 5.444432 3.803073 4.829030 4.352947 5.059352 3.292984 7.297904 6.131503 7.490259 7.697351 5.771918 5.656110 0.000000 2.728764 6.425325 3.867507 7.032855 5.287898 6.715822 4.401664 5.835008 3.312494 6.141892 4.120605 5.878104 2.145334 6.467364 6.384450 7.277969 3.987412 6.524533 1.105648 7.274858 4.861105 5.297565 6.772949 5.006550 4.579055 4.786891 6.747712 5.007750 7.122559 6.100892 7.852062 8.078017 5.708995 6.425842 1.779129 0.000000 3.366028 5.595548 2.302440 5.992779 4.217772 5.218230 4.233984 4.427390 2.772426 4.925285 4.470819 4.793769 2.126810 5.552220 5.062309 5.840149 2.838893 5.261050 1.100227 6.604945 4.819060 4.885722 5.245833 3.456823 5.227918 5.024963 5.640750 4.102071 5.926405 4.639508 6.558882 6.533976 4.861029 4.787434 1.805975 1.806863 0.000000 4.710835 2.731254 6.336126 3.760753 5.938806 5.349778 4.286864 4.430039 4.844871 3.325245 4.030473 4.074291 5.046101 2.147508 6.854347 6.362869 5.616991 3.979754 6.048421 1.106181 5.229829 3.609895 5.228450 5.040709 4.818207 3.068061 4.834915 4.352922 7.647053 7.424932 6.137143 7.295616 5.526653 5.764623 5.779508 6.906455 6.508919 0.000000 6.312393 2.717446 7.074059 3.881680 6.660660 5.304811 5.659379 4.403403 6.062309 3.319687 5.686085 4.113708 6.411756 2.145018 7.260278 6.401266 6.499926 4.001718 7.287861 1.105538 6.571646 4.810698 4.865695 5.299736 6.520172 4.798059 4.571998 4.775991 8.061803 7.834616 6.123789 7.158025 6.308506 5.723216 6.965428 8.251820 7.560596 1.778817 0.000000 5.489490 3.365588 6.006693 2.306192 5.147571 4.221234 4.248823 4.236284 4.836272 2.775533 4.618184 4.472421 5.487946 2.127982 5.806025 5.065318 5.219156 2.843281 6.594608 1.100144 5.036044 3.258497 4.817121 4.893982 5.431994 3.932783 5.226344 5.029663 6.502913 6.522108 4.655019 5.945339 4.658378 4.865386 6.545350 7.530960 6.812610 1.805422 1.807416 0.000000 0.3560427 0.3354792 0.2454146 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11846 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.29D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.284539260252 -954.400821279976 -0.116282019724 -954.477617961938 -0.076796681962 -953.990487698776 0.487130263162 -954.633817643498 -0.643329944722 -954.672007430699 -0.038189787201 -954.673698088932 -0.001690658233 -954.673909005126 -0.000210916193 -954.673932050977 -0.000023045852 -954.673936750425 -0.000004699447 -954.673875650766 0.000061099659 -954.673877504305 -0.000001853539 -954.673877384507 0.000000119798 -954.673877585466 -0.000000200959 -954.673877595145 -0.000000009679 -954.673877597129 -0.000000001984 -954.673877597330 -0.000000000201 -954.673877597311 0.000000000019 -954.673877597346 -0.000000000035 -954.673877597 19 9.509694822600e+02 -5.641607300751e+03 2.030614986527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06922146e-02 3.69118417e-01 -6.28811721e-03 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 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 0.004312599 -0.013705079 -0.005189911 -0.005075875 -0.013229293 0.005655557 -0.038733738 0.004000967 -0.058518596 0.038897180 0.003920820 0.058434770 -0.011308463 0.001830386 -0.000068277 0.011604658 0.001056776 -0.000005355 -0.001824402 0.006214597 0.014999928 0.002132251 0.005560108 -0.015247434 0.000229356 0.004192141 0.002539502 0.000062235 0.004080616 -0.002548980 0.003851696 -0.005887659 0.003369354 -0.004155822 -0.005804773 -0.003154561 -0.004735444 0.000100980 -0.002273128 0.004742363 -0.000055392 0.002281202 0.007486125 0.005029025 -0.006774108 -0.007419581 0.005506606 0.006678682 0.034894236 0.006546086 0.043076243 -0.034560904 0.007039615 -0.043406050 -0.009195616 0.006625339 -0.022843440 0.009587466 0.006909712 0.022584136 0.002971676 0.000253381 0.001718358 0.003523343 -0.000693764 -0.001866469 -0.002937885 0.000374975 -0.001728952 -0.003555631 -0.000417069 0.001811914 0.000995306 0.000128710 0.006109020 0.000690351 0.000738654 0.005709547 -0.000986302 -0.000019738 -0.006094828 -0.000669381 0.000581027 -0.005743183 -0.002761592 -0.001411989 0.000923677 0.003864765 -0.003888590 0.008226296 -0.004096585 -0.003962350 -0.008101684 0.002695376 -0.001584759 -0.000896675 0.003305667 -0.002951575 0.001632913 -0.003454654 -0.002823774 -0.001510957 -0.000059798 -0.003258200 0.002669922 0.003324547 -0.000997532 0.000023568 0.004091657 -0.002940572 0.004201309 -0.000143424 -0.003354411 -0.002530580 -0.003378368 -0.000852434 0.000025073 -0.004209386 -0.002851569 -0.004167805 0.058518596 0.012840224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.691913728127 -954.691924747460 -0.000011019333 -954.691924617121 0.000000130339 -954.691924788172 -0.000000171051 -954.691924799690 -0.000000011518 -954.691924801285 -0.000000001595 -954.691924801371 -0.000000000085 -954.691924801428 -0.000000000057 -954.691924801421 0.000000000007 -954.691924801 9 9.501624131912e+02 -5.598565603127e+03 2.009557317154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795296 -18.793541 -18.720548 -18.718651 -14.018606 -14.016202 -9.996092 -9.994056 -9.970895 -9.968953 -9.958948 -9.957364 -9.934189 -9.932900 -9.916261 -9.913515 -9.907040 -9.905078 -9.892706 -9.890915 -0.976305 -0.974352 -0.932391 -0.926412 -0.844767 -0.824370 -0.735011 -0.729203 -0.708812 -0.706911 -0.680000 -0.634904 -0.627942 -0.599535 -0.569779 -0.563971 -0.537618 -0.531746 -0.505327 -0.501031 -0.468124 -0.462881 -0.445052 -0.440768 -0.432992 -0.408855 -0.405303 -0.403621 -0.396088 -0.379307 -0.376274 -0.373480 -0.370966 -0.362226 -0.355523 -0.350598 -0.350177 -0.347802 -0.343907 -0.342173 -0.329057 -0.325233 -0.322560 -0.317226 -0.310411 -0.298869 -0.297119 -0.288322 -0.285852 -0.222981 -0.202592 -0.196708 -0.194809 -0.187479 -0.182694 -0.057016 -0.050484 0.033700 0.039654 0.048869 0.051736 0.061011 0.064595 0.068808 0.072011 0.093050 0.100469 0.111665 0.116213 0.117094 0.129373 0.130869 0.135702 0.140483 0.145324 0.149690 0.156029 0.157177 0.161814 0.168654 0.170620 0.179806 0.185314 0.186229 0.188432 0.194106 0.197049 0.206129 0.206947 0.211878 0.215105 0.232414 0.236502 0.244269 0.246129 0.252525 0.256202 0.260235 0.268085 0.268527 0.273747 0.292026 0.298426 0.303662 0.304417 0.312303 0.312860 0.323354 0.334733 0.336420 0.347874 0.349881 0.354695 0.356120 0.367191 0.375452 0.375728 0.378896 0.393704 0.402113 0.413711 0.419916 0.422592 0.440553 0.448532 0.451228 0.465488 0.475928 0.488828 0.493358 0.494164 0.503418 0.510273 0.519101 0.527571 0.546089 0.548582 0.562475 0.578036 0.592466 0.608592 0.625362 0.630466 0.655302 0.732020 0.739330 0.752785 0.773649 0.779972 0.795021 0.813846 0.816989 0.826309 0.831451 0.844132 0.856503 0.857903 0.877379 0.892636 0.901573 0.905152 0.909486 0.950729 0.955631 0.973166 0.982345 0.986663 0.988709 1.027757 1.038570 1.045686 1.069696 1.078700 1.086972 1.097715 1.105339 1.110752 1.123655 1.129257 1.135815 1.157116 1.173364 1.181119 1.187589 1.211203 1.218793 1.232144 1.240114 1.256421 1.279741 1.289568 1.358009 1.395998 1.415657 1.460117 1.535552 1.713651 1.726613 1.783219 1.805155 22.346592 22.362590 22.515343 22.527617 22.532870 22.577149 22.584631 22.621459 22.629993 22.636636 22.648658 22.652127 22.742568 22.749251 31.502875 31.522100 41.526176 41.532828 41.595588 41.617404 29.116583 29.116602 29.117782 29.117841 22.045554 22.045535 15.957240 15.957235 15.956125 15.956118 15.958732 15.958726 15.958400 15.958243 15.956512 15.956406 15.953306 15.953291 15.954943 15.954957 2.446291 2.446210 2.342298 2.454731 2.103480 2.152602 1.688065 1.730888 1.537417 1.536767 1.636616 1.558269 1.517156 1.623431 1.605966 1.539573 1.708142 1.515318 1.527527 1.675372 1.478523 1.421847 0.985005 1.014246 1.396742 1.280008 1.459699 1.442970 1.538914 0.993262 1.082088 1.603266 1.550434 1.437650 1.187262 1.373653 1.426670 1.525534 1.448751 1.439703 1.486907 1.351802 1.495859 1.770200 1.586759 2.169670 2.165185 1.649902 1.686431 1.963483 2.173801 2.322524 2.182052 1.845857 1.848302 1.897345 1.965387 1.777218 1.946099 1.848613 1.821735 1.255577 1.403093 1.312237 1.155166 1.610877 1.424214 1.545362 1.373345 1.327745 1.171682 1.336908 1.395020 1.321995 1.273956 1.590505 1.107549 1.177724 1.096073 1.104740 1.597343 1.283226 1.366614 1.462018 1.586983 1.275623 1.482903 1.855710 1.283627 1.319312 1.382322 1.250103 1.343387 1.447315 1.445740 1.472282 1.723137 1.561408 1.763839 1.577402 2.478148 1.866357 1.894330 1.888063 1.667420 1.917584 1.977452 1.460379 1.580611 1.697078 2.358335 1.599041 2.060408 2.356357 2.435301 2.015533 2.028061 1.452934 1.996226 1.744391 1.481559 2.143533 2.048612 2.229059 1.827244 1.990466 2.799214 1.909729 1.842827 2.494667 1.739963 2.696942 2.106087 1.944585 2.221400 2.362307 2.104276 2.201570 2.522321 3.202303 2.512451 2.241410 2.465238 2.454361 2.216531 2.170003 2.509137 2.662565 2.585241 2.559326 2.727340 2.634194 2.650059 2.781888 2.670895 2.570865 2.876620 2.865347 2.951813 2.957614 2.811836 2.850116 2.888718 2.787826 2.828226 2.832386 2.922004 2.896888 2.905711 2.849724 2.737044 2.721911 2.627639 2.716938 2.620109 2.702615 2.720809 2.716957 2.709560 2.887309 3.056731 2.987881 2.765675 2.913784 2.797672 2.828619 2.998915 2.810750 2.664713 2.674764 2.961649 3.196977 2.881378 2.844855 3.339115 3.921702 5.260646 5.316364 5.253420 5.309398 57.410808 57.408470 57.408848 57.402664 57.403230 57.401950 57.403511 57.387629 57.395639 57.390724 57.384960 57.384899 57.396194 57.392435 80.071947 80.075218 105.844838 105.844098 105.842254 105.841204 9.501624131912D+02 PT9173.300S 2018-03-12T11:50:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 -0.248063 -0.248090 -0.288673 -0.288669 -0.367887 -0.367890 -0.551101 -0.551125 0.037024 0.037011 -0.337755 -0.337694 0.277555 0.277591 -0.393851 -0.393594 0.144420 0.144398 -0.794644 -0.794698 0.217231 0.296379 0.217240 0.296365 0.229409 0.234614 0.229380 0.234601 0.220243 0.246839 0.246796 0.220219 0.308201 0.308225 0.237530 0.245570 0.286869 0.237543 0.245578 0.286901 0.00000 -14.01620 -9.99609 -9.99406 -9.97089 -9.96895 -9.95895 -9.95736 -9.93419 -9.93290 -9.91626 -9.91351 -9.90704 -9.90508 -9.89271 -9.89092 -0.97631 -0.97435 -0.93239 -0.92641 -0.84477 -0.82437 -0.73501 -0.72920 -0.70881 -0.70691 -0.68000 -0.63490 -0.62794 -0.59953 -0.56978 -0.56397 -0.53762 -0.53175 -0.50533 -0.50103 -0.46812 -0.46288 -0.44505 -0.44077 -0.43299 -0.40886 -0.40530 -0.40362 -0.39609 -0.37931 -0.37627 -0.37348 -0.37097 -0.36223 -0.35552 -0.35060 -0.35018 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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 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 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 1.13243 0.85926 0.95497 0.90631 1.25533 1.15892 0.98750 0.43690 0.36780 0.19934 1.13243 0.85926 0.95503 0.90631 1.24051 1.16368 0.99768 0.42393 0.37059 0.20900 1.13248 0.85923 0.96434 0.87164 1.05817 1.28917 1.03695 0.38402 0.46268 0.27164 1.13248 0.85923 0.96362 0.87406 1.06053 1.28158 1.04281 0.37625 0.46206 0.28111 1.15918 0.83112 0.82423 0.72383 1.12840 0.97034 1.00616 0.41646 0.11156 0.19338 1.15918 0.83112 0.82395 0.72426 1.11552 0.97973 1.00935 0.39620 0.12646 0.19986 1.17424 0.81418 0.71936 0.68287 0.93166 0.86036 0.89252 0.22342 0.10594 0.14743 1.17424 0.81418 0.71979 0.67990 0.92576 0.86177 0.89613 0.21421 0.10931 0.15348 1.17425 0.81402 0.73949 0.42077 0.87323 0.89667 0.86238 0.21142 0.01886 -0.07344 1.17425 0.81402 0.73941 0.42166 0.87411 0.89541 0.86294 0.19365 0.02757 -0.06520 1.17446 0.81409 0.74788 0.63933 0.97428 0.88147 0.71315 0.20884 0.10414 0.06817 1.17446 0.81410 0.74809 0.63821 0.97224 0.88571 0.71132 0.20572 0.10659 0.06834 1.17458 0.81383 0.78037 0.35756 0.75914 0.83395 0.88986 0.15563 0.04854 -0.07550 1.17458 0.81383 0.78058 0.35767 0.75795 0.83017 0.89462 0.14357 0.05190 -0.06954 1.17431 0.81426 0.73222 0.63063 0.85806 0.82063 0.95959 0.10453 0.10649 0.17963 1.17431 0.81426 0.73230 0.63103 0.85102 0.82475 0.96145 0.10046 0.11266 0.18334 1.17453 0.81389 0.78522 0.27709 0.77571 0.88001 0.83062 0.14224 0.11680 0.07544 1.17453 0.81389 0.78527 0.27682 0.78571 0.87516 0.82541 0.13609 0.11512 0.07773 1.17415 0.81431 0.72454 0.71893 0.93001 0.95897 0.86437 0.21182 0.22651 0.15185 1.17415 0.81431 0.72447 0.72003 0.93090 0.95818 0.86419 0.21199 0.22586 0.15133 0.51247 0.25605 0.50750 0.21490 0.51243 0.25534 0.50816 0.22032 0.51611 0.25442 0.51530 0.25695 0.51604 0.25424 0.51514 0.25500 0.51338 0.26407 0.50740 0.24153 0.50779 0.24132 0.51339 0.26397 0.49551 0.17602 0.49616 0.17793 0.50524 0.26491 0.50451 0.25597 0.49878 0.20297 0.50512 0.26541 0.50448 0.25525 0.49892 0.20379 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 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 -0.258776 -0.258426 -0.330320 -0.333741 -0.364651 -0.365620 -0.551982 -0.548791 0.062341 0.062175 -0.325820 -0.324780 0.262042 0.264673 -0.380351 -0.385583 0.128430 0.134284 -0.775458 -0.775421 0.231482 0.277593 0.232230 0.271523 0.229470 0.227750 0.229718 0.229862 0.222553 0.251064 0.250888 0.222632 0.328471 0.325908 0.229847 0.239523 0.298242 0.229472 0.240265 0.297282 0.00000 -1.10102882e-01 3.08106088e-01 2.55708285e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2799 0.7831 0.0650 0.8342 -111.4047 -113.8216 -123.3975 -0.0886 12.1760 -0.4435 4.8032 2.3863 -7.1896 -0.0886 12.1760 -0.4435 -14.1699 59.9807 8.2737 -3.3646 0.2689 1.3456 -5.8330 -44.5644 -1.0642 1.1801 -2547.2655 -2541.9941 -1549.3138 3.3825 368.3401 16.8788 0.6434 249.5690 10.2649 -923.3300 -643.8450 -671.8318 6.3161 154.9431 -4.8364 0 -954.6919248 4.253E-9 2.244E-5 3.5710875,1.7741822,-5.3452698,-0.0658755,9.052538,-0.3297299 C01 [X(C14H20N2O4)] -0.1101029 0.3081061 0.0255708 @ -0.000014530 -0.000022615 0.000009597 -0.000030717 -0.000006645 -0.000007149 0.000017714 -0.000009632 0.000060773 0.000004827 0.000011195 0.000000344 0.000048736 0.000086663 0.000016696 0.000015066 0.000067521 0.000008500 -0.000001815 0.000004994 -0.000001968 0.000015640 0.000020419 -0.000000943 0.000012311 -0.000003559 -0.000016589 -0.000017882 0.000015619 0.000023417 -0.000012301 0.000012349 -0.000019912 -0.000017920 0.000027450 0.000029848 -0.000017610 0.000009634 0.000045434 0.000011768 0.000027035 -0.000029836 -0.000006800 -0.000012458 -0.000018997 -0.000013768 -0.000017987 0.000004532 0.000009861 -0.000069602 -0.000079765 -0.000007708 -0.000047121 -0.000038328 0.000015035 0.000005827 -0.000024591 -0.000038149 0.000039547 0.000035712 0.000001507 -0.000020882 -0.000009099 -0.000009700 -0.000005859 -0.000005089 -0.000008790 -0.000001979 0.000014564 0.000005283 0.000000371 0.000004597 -0.000007908 -0.000011444 -0.000004339 -0.000006707 -0.000013739 -0.000001801 0.000003398 0.000006277 0.000008346 0.000010809 0.000004005 0.000004137 -0.000000393 -0.000002852 0.000014083 0.000004179 -0.000010507 -0.000017328 0.000016969 -0.000004500 0.000009074 0.000037395 0.000014091 -0.000024408 0.000005574 -0.000038903 0.000006698 -0.000002677 -0.000016927 0.000001505 -0.000006942 -0.000022748 0.000009581 -0.000015928 -0.000008639 0.000011840 -0.000013174 -0.000006057 0.000010097 -0.000000033 -0.000005346 -0.000003692 0.000004998 -0.000000959 -0.000012819 0.000010384 0.000007961 -0.000012720 260.1607999999998 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000274321 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29687.inp" -scrdir="/scratch/" chk=000274321-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 000274321 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000060 0.114418 0.027313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.086965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.1539131279 240 560 240 75 75 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 40 40 40 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 0 260.1607999999998 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215305 0.000000 4.378472 5.575530 0.000000 5.497180 4.376871 4.514777 0.000000 4.718189 6.085407 2.334479 3.224258 0.000000 6.097346 4.719719 3.307333 2.334217 2.857198 0.000000 2.450092 5.336241 3.845998 3.643435 2.939265 4.655895 0.000000 5.407647 2.449509 3.788247 3.846796 4.689487 2.942226 5.147227 0.000000 2.321727 5.063567 2.440619 3.917813 2.419111 4.108024 1.533953 4.343054 0.000000 5.064528 2.321854 4.000296 2.440225 4.095237 2.420013 4.276675 1.534145 3.894782 0.000000 1.507558 5.265918 4.818895 4.725873 4.415104 5.849122 1.553615 5.644231 2.407304 4.890227 0.000000 5.335337 1.507343 4.845623 4.818769 5.872481 4.417641 5.634617 1.553711 4.945355 2.407927 5.712312 0.000000 1.404125 5.022048 3.004376 5.003789 3.721797 5.114534 2.377946 4.585445 1.374348 4.438367 2.346019 4.811486 0.000000 4.984184 1.403632 5.060701 3.003074 5.081907 3.723036 4.478050 2.377699 4.405468 1.374771 4.708026 2.345902 4.724798 0.000000 6.104136 6.707372 2.823807 3.602858 1.464431 2.500659 4.369784 4.943937 3.784241 4.496341 5.846558 6.347505 5.006434 5.687715 0.000000 6.713166 6.106995 3.646357 2.823383 2.497665 1.465630 4.923132 4.376207 4.502178 3.786902 6.334068 5.852087 5.704160 5.008322 1.561628 0.000000 3.736598 5.420111 1.285864 3.712737 1.397482 3.163649 2.663259 4.032186 1.472821 3.753896 3.839152 5.035119 2.534307 4.675839 2.490333 3.367105 0.000000 5.395263 3.736329 3.762745 1.286529 3.126663 1.397042 3.947964 2.663955 3.726260 1.472609 4.967643 3.839608 4.674293 2.534392 3.347912 2.491437 3.286174 0.000000 2.442801 5.409036 3.089363 6.088632 4.599325 5.719141 3.856507 4.733444 2.620082 5.056658 3.735929 4.830623 1.494977 5.426897 5.662052 6.399163 3.233524 5.499678 0.000000 5.302528 2.441332 6.108226 3.088984 5.654317 4.601523 4.561648 3.856649 4.971545 2.621276 4.651750 3.735134 5.366759 1.495073 6.366459 5.663496 5.462209 3.235125 6.321543 0.000000 3.138275 6.422076 4.288797 4.200332 3.004920 5.208924 1.108241 6.105127 2.198275 5.213911 2.213482 6.698759 3.087789 5.498056 4.411586 5.174148 3.055103 4.658770 4.499384 5.490911 0.000000 3.271433 4.879264 4.153310 2.674168 2.931029 4.102413 1.106677 4.797136 2.200134 3.667938 2.210702 5.354361 3.175854 3.819459 4.196586 4.417806 2.962308 3.202921 4.604427 3.733357 1.794437 0.000000 6.497444 3.137385 4.376372 4.289791 5.250568 3.011580 6.100853 1.108182 5.286159 2.198264 6.703558 2.213777 5.614365 3.087123 5.207076 4.419952 4.757454 3.056567 5.684009 4.499340 7.003879 5.678207 0.000000 4.990544 3.270506 2.835947 4.157786 4.165817 2.934021 4.851917 1.106620 3.776031 2.202024 5.417167 2.208686 3.962507 3.176820 4.450598 4.206332 3.316722 2.965380 3.925371 4.606106 5.744123 4.712551 1.794213 0.000000 2.106966 6.291419 5.666759 5.578955 5.111408 6.812741 2.243680 6.744535 3.243943 5.961663 1.101030 6.787345 3.133332 5.737654 6.566825 7.163398 4.650429 5.951976 4.432334 5.526855 2.415378 2.948307 7.801269 6.494854 0.000000 2.106177 4.589903 5.357864 4.555917 4.974354 5.905765 2.225368 5.409803 3.081130 4.559923 1.104069 5.280229 2.990489 4.088143 6.326884 6.561635 4.427211 4.829436 4.273823 3.833149 3.039436 2.391397 6.466979 5.391348 1.804810 0.000000 6.368865 2.106765 5.721341 5.666982 6.842444 5.116126 6.733433 2.243696 6.024347 3.244806 6.785399 1.101010 5.853517 3.133278 7.184436 6.573732 6.031453 4.651649 5.732738 4.431593 7.795809 6.423652 2.415767 2.945570 7.850360 6.308185 0.000000 4.690579 2.106040 4.653531 5.356928 5.937078 4.974071 5.434856 2.225313 4.631359 3.080996 5.319549 1.103825 4.210389 2.989950 6.573835 6.331151 4.896141 4.426327 4.022783 4.272189 6.501561 5.366105 3.039765 2.388849 6.356037 4.969632 1.804747 0.000000 6.812327 7.724014 3.752265 4.250522 2.119585 3.440225 4.908104 6.030793 4.520909 5.494834 6.439582 7.432477 5.786245 6.635794 1.106207 2.194317 3.335755 4.238955 6.502489 7.175098 4.710761 4.752195 6.263069 5.556782 7.030395 6.988973 8.273359 7.659701 0.000000 6.292894 6.916639 2.369572 4.417298 2.071796 2.844925 4.918479 4.901679 4.012774 4.798963 6.293629 6.319383 5.046024 6.070128 1.103375 2.204033 2.557934 3.887301 5.411487 6.947443 5.024160 4.904580 5.096067 4.228786 7.047073 6.821980 7.093211 6.467183 1.794702 0.000000 6.928279 6.303943 4.461487 2.389311 2.841304 2.073634 4.883882 4.928313 4.809788 4.023640 6.311643 6.305464 6.091997 5.057875 2.202877 1.103394 3.909568 2.570675 6.984685 5.425208 5.052950 4.208665 5.023519 4.925082 7.070475 6.469569 7.053326 6.840030 2.489993 3.112308 0.000000 7.727675 6.813991 4.287850 3.769466 3.438635 2.117749 6.010809 4.901249 5.498422 4.522560 7.417940 6.434286 6.649283 5.792408 2.196015 1.105999 4.253816 3.342893 7.204658 6.517248 6.235294 5.523337 4.707722 4.737954 8.253484 7.643572 7.027521 6.977076 2.573522 2.493686 1.794097 0.000000 4.651113 6.124213 3.230237 2.821311 1.022006 3.216069 2.478074 5.081489 2.546640 4.199313 4.028248 6.161623 3.920070 4.994362 2.132538 2.827964 2.085608 3.133079 5.046813 5.295426 2.408476 2.281568 5.698297 4.729107 4.637541 4.539365 7.167925 6.267328 2.499177 2.984832 2.769759 3.858548 0.000000 6.182758 4.654346 2.966003 3.231127 3.262187 1.021759 5.093734 2.482746 4.261951 2.548737 6.180520 4.032799 5.077741 3.922649 2.860825 2.136061 3.222360 2.085910 5.414833 5.049920 5.713018 4.698290 2.415203 2.287088 7.187648 6.263971 4.643294 4.542380 3.884009 2.805882 2.985619 2.481181 3.844686 0.000000 2.724701 4.857418 3.776278 6.357837 5.361014 6.025483 4.432667 4.480901 3.330480 4.962099 4.071908 4.244329 2.147644 5.146421 6.376551 6.909032 3.990729 5.686794 1.105928 6.094034 5.229578 5.045219 5.444432 3.803073 4.829030 4.352947 5.059351 3.292984 7.297904 6.131503 7.490259 7.697350 5.771917 5.656109 0.000000 2.728764 6.425325 3.867508 7.032855 5.287897 6.715822 4.401663 5.835009 3.312494 6.141893 4.120605 5.878105 2.145334 6.467364 6.384451 7.277969 3.987412 6.524534 1.105648 7.274858 4.861104 5.297566 6.772949 5.006550 4.579055 4.786891 6.747712 5.007751 7.122559 6.100892 7.852062 8.078016 5.708995 6.425842 1.779129 0.000000 3.366028 5.595548 2.302441 5.992779 4.217772 5.218230 4.233984 4.427390 2.772427 4.925286 4.470819 4.793769 2.126810 5.552220 5.062309 5.840149 2.838893 5.261051 1.100226 6.604944 4.819060 4.885722 5.245833 3.456823 5.227918 5.024962 5.640750 4.102071 5.926405 4.639508 6.558882 6.533976 4.861030 4.787434 1.805974 1.806863 0.000000 4.710834 2.731254 6.336126 3.760753 5.938806 5.349778 4.286864 4.430039 4.844871 3.325245 4.030473 4.074291 5.046101 2.147508 6.854347 6.362869 5.616991 3.979754 6.048421 1.106181 5.229829 3.609894 5.228451 5.040709 4.818206 3.068061 4.834915 4.352922 7.647053 7.424932 6.137144 7.295616 5.526653 5.764623 5.779507 6.906455 6.508919 0.000000 6.312393 2.717446 7.074059 3.881681 6.660660 5.304810 5.659379 4.403403 6.062309 3.319686 5.686085 4.113708 6.411756 2.145018 7.260278 6.401266 6.499927 4.001717 7.287862 1.105538 6.571646 4.810698 4.865695 5.299736 6.520172 4.798059 4.571998 4.775991 8.061803 7.834617 6.123789 7.158025 6.308506 5.723216 6.965428 8.251820 7.560596 1.778818 0.000000 5.489490 3.365588 6.006693 2.306193 5.147571 4.221233 4.248823 4.236285 4.836272 2.775532 4.618184 4.472421 5.487946 2.127982 5.806025 5.065318 5.219156 2.843281 6.594608 1.100144 5.036044 3.258497 4.817121 4.893982 5.431994 3.932783 5.226344 5.029662 6.502913 6.522109 4.655020 5.945339 4.658378 4.865386 6.545349 7.530960 6.812609 1.805422 1.807416 0.000000 C14H20N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:19,20,7,8,15,16,11,12,13,14,9,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:40OOO1O1NNCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s1s9;s2s10;s5;s6s15;s3s5s9;s4s6s10;s13;s14;s7;s7;s8;s8;s11;s11;s12;s12;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560427 0.3354792 0.2454146 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= 12880 NPrTT= 65460 LenC2= 11846 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.29D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.302711929933 -954.405416106581 -0.102704176648 -954.468954855383 -0.063538748802 -954.048203402116 0.420751453266 -954.664745175750 -0.616541773634 -954.690187394471 -0.025442218721 -954.691929657927 -0.001742263456 -954.692021692491 -0.000092034564 -954.692059092847 -0.000037400356 -954.692068781709 -0.000009688863 -954.691987587030 0.000081194679 -954.691988766809 -0.000001179779 -954.691988457763 0.000000309046 -954.691988836530 -0.000000378767 -954.691988862018 -0.000000025487 -954.691988862740 -0.000000000723 -954.691988862921 -0.000000000181 -954.691988862959 -0.000000000038 -954.691988862991 -0.000000000031 -954.691988863 19 9.501620982131e+02 -5.598564830446e+03 2.009556830242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 840000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.50D+02 1.42D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.68D+02 2.61D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.87D-01 6.21D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.94D-04 1.58D-03. 70 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.91D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.13D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 9.09D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.953 -0.600 219.652 -2.190 0.136 171.713 209.038 -1.727 450.450 -3.921 0.369 343.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5718.700S 2018-03-12T12:14:32.000+01:00 -18.79529 -18.79354 -18.72055 -18.71867 -14.01862 -14.01621 -9.99609 -9.99407 -9.97090 -9.96896 -9.95894 -9.95737 -9.93419 -9.93291 -9.91626 -9.91352 -9.90704 -9.90509 -9.89270 -9.89092 -0.97630 -0.97436 -0.93240 -0.92642 -0.84477 -0.82438 -0.73501 -0.72921 -0.70881 -0.70692 -0.68000 -0.63490 -0.62794 -0.59954 -0.56978 -0.56397 -0.53762 -0.53175 -0.50533 -0.50104 -0.46812 -0.46288 -0.44505 -0.44077 -0.43300 -0.40886 -0.40530 -0.40363 -0.39609 -0.37930 -0.37628 -0.37348 -0.37097 -0.36223 -0.35552 -0.35060 -0.35018 -0.34781 -0.34390 -0.34218 -0.32906 -0.32524 -0.32256 -0.31723 -0.31042 -0.29887 -0.29712 -0.28832 -0.28586 -0.22299 -0.20260 -0.19671 -0.19482 -0.18748 -0.18270 -0.05702 -0.05049 0.03370 0.03965 0.04887 0.05173 0.06101 0.06459 0.06881 0.07201 0.09305 0.10047 0.11166 0.11621 0.11709 0.12937 0.13087 0.13570 0.14047 0.14532 0.14968 0.15601 0.15718 0.16180 0.16865 0.17062 0.17980 0.18532 0.18622 0.18841 0.19410 0.19705 0.20613 0.20694 0.21188 0.21510 0.23241 0.23650 0.24426 0.24613 0.25252 0.25620 0.26022 0.26808 0.26852 0.27374 0.29203 0.29842 0.30365 0.30441 0.31230 0.31287 0.32333 0.33472 0.33639 0.34787 0.34988 0.35469 0.35612 0.36718 0.37542 0.37569 0.37886 0.39369 0.40208 0.41367 0.41989 0.42259 0.44055 0.44855 0.45122 0.46549 0.47595 0.48884 0.49335 0.49415 0.50342 0.51032 0.51908 0.52754 0.54608 0.54860 0.56241 0.57804 0.59246 0.60858 0.62538 0.63048 0.65529 0.73200 0.73932 0.75277 0.77363 0.77998 0.79499 0.81383 0.81698 0.82629 0.83143 0.84413 0.85650 0.85790 0.87737 0.89264 0.90157 0.90515 0.90948 0.95072 0.95565 0.97316 0.98235 0.98665 0.98870 1.02777 1.03858 1.04569 1.06970 1.07870 1.08698 1.09771 1.10533 1.11075 1.12366 1.12926 1.13580 1.15711 1.17336 1.18111 1.18758 1.21119 1.21878 1.23213 1.24012 1.25642 1.27974 1.28954 1.35801 1.39599 1.41566 1.46012 1.53553 1.71364 1.72660 1.78321 1.80515 22.34659 22.36258 22.51534 22.52762 22.53286 22.57714 22.58462 22.62146 22.62999 22.63663 22.64866 22.65212 22.74256 22.74924 31.50286 31.52209 41.52618 41.53283 41.59558 41.61740 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 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 -0.258743 -0.258357 -0.330261 -0.333811 -0.364663 -0.365724 -0.551922 -0.548795 0.062209 0.062124 -0.325875 -0.324788 0.262063 0.264585 -0.380445 -0.385439 0.128404 0.134483 -0.775487 -0.775418 0.231476 0.277582 0.232241 0.271537 0.229477 0.227762 0.229716 0.229863 0.222577 0.251106 0.250857 0.222599 0.328480 0.325943 0.229849 0.239521 0.298264 0.229473 0.240264 0.297274 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 -0.258743 -0.258357 -0.330261 -0.333811 -0.036184 -0.039781 -0.042864 -0.045017 0.062209 0.062124 0.131365 0.134791 0.262063 0.264585 0.093237 0.088017 0.128404 0.134483 -0.007853 -0.008408 0.00000 1.17671561e-01 3.06059910e-01 1.32843253e-02 1.39953495e+02 -5.99564875e-01 2.19652333e+02 -2.18999750e+00 1.35517116e-01 1.71713345e+02 -9.8944 -7.6734 -5.4736 0.0002 0.0007 0.0009 21.8988 25.6730 33.0753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6032 25.3038 33.0495 46.7305 49.7238 75.8985 88.8665 94.0800 114.7127 120.5289 124.8097 158.1073 164.4151 182.7211 191.5487 233.5574 239.6808 283.8853 285.4536 315.4439 337.0696 339.5348 396.8130 402.2546 443.1230 467.4698 525.5833 547.8862 550.6009 560.4772 578.4547 635.7492 637.1753 699.2486 704.0956 716.5778 724.5262 770.4890 774.3633 837.9812 839.4650 859.4078 879.9797 883.9465 912.7572 942.2738 946.2282 987.9861 989.8412 1012.7958 1018.1169 1049.5164 1050.0877 1055.1014 1055.6026 1090.2869 1110.1726 1121.6747 1149.7901 1155.3674 1165.2988 1166.1285 1222.4807 1227.0111 1227.3012 1229.2089 1237.3069 1240.8888 1279.0825 1282.0740 1314.7914 1320.3003 1345.3211 1345.9763 1354.0258 1358.9858 1388.9785 1389.4548 1440.3033 1446.4953 1449.5188 1451.5938 1470.4236 1471.4513 1474.3769 1475.7346 1486.2115 1487.7166 1494.1637 1502.9034 1560.3914 1568.5864 1654.8806 1661.5914 2966.3229 2967.9024 2983.3554 2983.7106 3001.2696 3013.0504 3017.9382 3020.0650 3028.1674 3030.8526 3062.2929 3062.9256 3072.3700 3090.3864 3102.1539 3104.0808 3119.1430 3120.3314 3545.2521 3548.5179 4.1770 5.4306 3.4317 4.0948 7.3499 3.3632 5.5155 2.2924 1.8715 1.0722 1.0694 3.8073 3.9916 4.1693 3.1736 3.4703 3.2677 3.4379 3.3846 3.4544 4.6630 2.4976 5.8507 6.8934 3.8554 4.5137 1.7073 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