Gaussian 09 GINC-KIMIK2068 CBGUSER 000183601 EM64L-G09RevD.01 9-Oct-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 320.21429999999975 0 1 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29980.inp" -scrdir="/scratch/" chk=000183601.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 000183601 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 13 14 13 6 6 7 13 37 25 8 9 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 16 17 18 19 20 19 38 20 39 21 22 40 41 23 42 24 43 25 44 25 45 1.4126 1.3918 1.2084 1.2211 1.2212 1.4969 1.3815 1.0206 1.4758 1.5406 1.5417 1.1262 1.5335 1.1082 1.1088 1.5325 1.1086 1.1074 1.534 1.1066 1.1074 1.5341 1.1073 1.1066 1.1074 1.1063 1.3968 1.4074 1.4767 1.4041 1.4078 1.3959 1.0951 1.3911 1.088 1.4072 1.4073 1.0915 1.091 1.3926 1.091 1.3926 1.0908 1.4045 1.0957 1.4045 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 13 3 3 4 5 5 5 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 1 1 2 1 1 16 18 18 19 14 14 19 14 14 20 15 15 21 15 15 16 15 15 17 18 18 23 18 18 24 21 21 25 22 22 25 6 6 23 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 13 37 37 4 25 25 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 2 5 5 16 17 17 19 20 20 19 38 38 20 39 39 21 22 22 16 40 40 17 41 41 23 42 42 24 43 43 25 44 44 25 45 45 23 24 24 122.91 119.7564 117.2026 119.3754 124.5906 117.712 117.6974 108.4481 111.193 107.0949 111.9183 109.2332 108.8221 113.1483 109.9891 108.1328 109.9579 109.5683 105.7625 112.7902 108.4447 110.0705 109.6204 110.1205 105.5229 111.6051 110.1865 109.4953 109.9585 109.8351 105.5842 111.3568 109.6166 110.115 109.8758 110.0469 105.6735 111.364 109.7729 109.9335 109.7579 109.9553 105.9119 124.477 106.1573 129.3198 125.7778 111.7877 122.4342 120.1777 119.9887 119.8336 118.1929 121.1224 120.6841 118.3589 119.9164 121.7246 120.0767 120.0876 119.8357 120.7236 119.9538 119.3202 120.4556 119.8539 119.6882 120.2966 119.8071 119.8938 120.2954 119.8063 119.8951 119.2465 121.0283 119.7252 119.2485 121.035 119.7164 119.4688 119.454 121.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 14 14 13 13 13 13 13 37 37 37 7 7 37 37 3 3 4 4 5 5 5 9 9 9 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 17 17 1 1 16 16 19 19 20 20 18 18 20 20 18 18 19 19 14 14 38 38 14 14 39 39 15 15 22 22 15 15 21 21 18 18 42 42 18 18 43 43 21 21 44 44 22 22 45 45 1 1 1 1 5 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 14 14 7 7 7 7 7 7 13 13 13 13 25 25 25 25 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 2 5 16 17 8 9 26 8 9 26 1 2 1 2 23 24 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 19 38 19 38 20 39 20 39 21 22 21 22 16 40 16 40 17 41 17 41 15 40 15 40 15 41 15 41 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 6 24 6 24 6 23 6 23 -8.1058 169.6264 -0.3809 179.8028 150.4486 -86.0887 32.6799 -51.2497 72.213 -169.0184 165.6391 -16.7776 7.8083 -174.6083 0.3222 -179.6728 -179.6501 0.3548 73.1584 -50.2449 -165.2876 -49.8673 -173.2705 71.6868 -170.445 66.1517 -48.891 -70.9373 167.4565 52.482 50.5196 -71.0867 173.9389 171.3361 49.7299 -65.2446 52.5475 -69.9163 174.3744 175.968 53.5042 -62.2051 -68.1957 169.3406 53.6313 -53.8831 -175.68 68.4734 67.0553 -54.7416 -170.5882 -177.2747 60.9285 -54.9182 -55.308 66.4513 -177.4274 67.2863 -170.9543 -54.8331 -176.9385 -55.1792 60.9421 56.0196 -65.7485 178.1264 177.666 55.8979 -60.2273 -66.3761 171.8558 55.7307 -179.5687 0.7107 0.2292 -179.4914 179.9135 -0.0252 0.09 -179.8486 -53.8507 126.1609 126.1595 -53.8289 -179.8698 -0.4279 0.12 179.562 -179.8003 -0.352 0.2099 179.6581 -0.3319 -179.7773 179.39 -0.0554 -0.3096 -179.7588 179.6279 0.1787 -179.8992 -0.4729 0.0892 179.5156 -179.9946 -0.6528 0.017 179.3588 -0.0947 179.8229 -179.5205 0.397 -0.1144 179.7977 -179.4557 0.4565 -179.9996 -0.0046 0.0818 -179.9233 -179.8958 0.1093 0.1909 -179.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 13007 LenP2D= 40533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.85D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00452 0.00480 0.00523 0.00583 0.00690 0.00846 0.01381 0.01625 0.01668 0.01740 0.01767 0.01817 0.01950 0.02000 0.02011 0.02021 0.02054 0.02068 0.02069 0.02081 0.02093 0.02103 0.02106 0.02109 0.02126 0.02129 0.02161 0.02233 0.02514 0.03567 0.03870 0.04064 0.04315 0.04573 0.04783 0.04802 0.05448 0.05475 0.05573 0.06024 0.06788 0.07471 0.07929 0.08102 0.08112 0.08129 0.08244 0.08391 0.08878 0.09763 0.12062 0.12185 0.13899 0.15167 0.15293 0.15805 0.15989 0.15991 0.15999 0.16003 0.16006 0.16009 0.16210 0.17848 0.20882 0.21178 0.21992 0.22002 0.22651 0.22743 0.23276 0.24005 0.24903 0.24970 0.25000 0.25002 0.25036 0.25059 0.25428 0.26720 0.27190 0.27758 0.28143 0.28860 0.29273 0.29516 0.31208 0.32462 0.32713 0.32756 0.32808 0.32871 0.32877 0.32890 0.32931 0.32960 0.32993 0.33125 0.34079 0.34157 0.34163 0.34471 0.34652 0.34714 0.34728 0.34776 0.35049 0.36511 0.39948 0.41032 0.41371 0.41703 0.42310 0.44251 0.44516 0.44675 0.44695 0.45194 0.45422 0.45670 0.46038 0.46815 0.47970 0.48780 0.63524 0.71942 0.94877 0.99578 RFO step: Lambda=-2.46070707D-08. 1 2 3 0.00174242 0.00000139 0.00000000 0.00000079 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.71571 2.67547 2.37005 2.44434 2.44457 2.80256 2.58262 1.92873 2.79235 2.92604 2.93615 2.08948 2.92880 2.09163 2.09303 2.92243 2.09580 2.08919 2.92491 2.10050 2.09103 2.92573 2.09089 2.09643 2.09713 2.09157 2.67661 2.67465 2.80802 2.68677 2.69183 2.66306 2.06020 2.65430 2.06710 2.69497 2.69485 2.07034 2.06972 2.65475 2.06841 2.65485 2.06855 2.67012 2.06558 2.67006 2.06559 2.16570 2.12689 2.09748 2.05854 2.16133 2.06099 2.06086 1.91249 1.94788 1.85284 1.93760 1.91581 1.89514 1.96598 1.91745 1.87640 1.93642 1.89665 1.86716 1.95972 1.88143 1.90514 1.90970 1.93916 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0.96960 -1.13069 3.10939 3.09970 0.99941 -1.04370 -1.14487 3.03803 0.99492 -3.12753 0.02422 0.00665 -3.12479 3.13396 0.00440 -0.00109 -3.13065 -0.53055 2.61143 2.60992 -0.53129 3.14025 -0.03977 -0.00025 3.10291 -3.13448 -0.03374 0.00603 3.10677 -0.00599 -3.10975 3.12536 0.02160 -0.00541 -3.10662 3.12387 0.02266 3.14064 -0.03703 -0.00133 3.10419 3.14040 -0.03799 -0.00082 3.10397 0.00234 3.13172 -3.10336 0.02602 0.00186 3.13143 -3.10313 0.02644 3.14019 -0.00126 0.01051 -3.13094 3.14092 -0.00081 0.01105 -3.13069 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00005 0.00009 0.00010 0.00015 0.00011 0.00015 0.00011 0.00007 0.00011 0.00012 0.00008 0.00012 -0.00006 0.00000 -0.00001 -0.00010 -0.00004 -0.00005 -0.00013 -0.00008 -0.00009 -0.00010 -0.00013 -0.00014 -0.00005 -0.00008 -0.00009 -0.00004 -0.00007 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00030 0.00001 0.00026 -0.00007 -0.00004 -0.00004 0.00000 -0.00007 -0.00029 -0.00001 -0.00023 0.00003 0.00006 -0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00022 -0.00026 0.00003 0.00000 -0.00001 -0.00004 -0.00014 -0.00011 0.00008 0.00011 0.00013 0.00013 -0.00009 -0.00008 -0.00003 -0.00002 -0.00007 -0.00006 0.00006 -0.00001 0.00005 -0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00007 -0.00002 0.00000 0.00005 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00007 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 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-0.00009 -0.00013 -0.00109 -0.00104 0.00022 0.00027 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00005 0.00007 0.00010 0.00014 0.00012 0.00014 0.00019 0.00006 0.00003 0.00008 0.00005 0.00002 0.00006 0.00002 0.00000 0.00004 -0.00011 -0.00008 -0.00009 -0.00013 -0.00010 -0.00011 -0.00019 -0.00016 -0.00017 -0.00010 -0.00012 -0.00010 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00008 0.00003 0.00002 0.00004 0.00007 0.00008 0.00000 0.00004 0.00005 0.00001 0.00004 0.00005 0.00017 0.00049 -0.00001 0.00031 -0.00016 -0.00015 -0.00001 0.00000 0.00003 -0.00016 0.00013 -0.00007 0.00010 0.00011 0.00000 0.00001 -0.00011 -0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00031 -0.00032 0.00002 -0.00001 0.00001 -0.00002 -0.00015 -0.00012 0.00003 0.00006 0.00013 0.00013 -0.00006 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00005 0.00000 0.00005 0.00001 0.00003 -0.00001 -0.00007 -0.00003 -0.00002 0.00002 2.71569 2.67550 2.37005 2.44436 2.44459 2.80257 2.58264 1.92874 2.79229 2.92595 2.93615 2.08947 2.92880 2.09164 2.09304 2.92243 2.09581 2.08920 2.92490 2.10050 2.09104 2.92572 2.09089 2.09645 2.09714 2.09157 2.67661 2.67465 2.80798 2.68678 2.69184 2.66306 2.06020 2.65430 2.06710 2.69498 2.69487 2.07034 2.06973 2.65474 2.06841 2.65483 2.06855 2.67015 2.06558 2.67008 2.06560 2.16563 2.12680 2.09754 2.05855 2.16133 2.06099 2.06086 1.91254 1.94778 1.85293 1.93758 1.91582 1.89511 1.96603 1.91743 1.87642 1.93639 1.89667 1.86712 1.95972 1.88148 1.90508 1.90970 1.93921 1.86538 1.94293 1.92895 1.91000 1.90635 1.92651 1.84680 1.94215 1.91583 1.91121 1.92425 1.90992 1.85858 1.94223 1.90258 1.92274 1.90460 1.92559 1.86422 2.19681 1.87107 2.21529 2.19806 1.98167 2.10343 2.11620 2.11410 2.05289 2.07048 2.09968 2.11298 2.09230 2.07557 2.11525 2.11165 2.11224 2.05930 2.13309 2.08885 2.06063 2.11414 2.09444 2.07390 2.11939 2.08620 2.07704 2.11939 2.08649 2.07673 2.07386 2.12587 2.08339 2.07386 2.12627 2.08299 2.08149 2.08114 2.12056 -0.04981 3.08721 -0.01208 3.13665 2.66440 -1.46538 0.59652 -0.50415 1.64925 -2.57203 3.13050 -0.01573 0.01529 -3.13094 0.00648 -3.13521 -3.13500 0.00650 1.23862 -0.92965 -2.95552 -0.92079 -3.08906 1.16826 -3.01612 1.09879 -0.92707 -1.21137 2.96708 0.94700 0.92777 -1.17697 3.08613 3.03537 0.93063 -1.08945 0.94393 -1.17786 3.07824 3.10172 0.97993 -1.04715 -1.13336 3.02804 1.00095 -0.95873 -3.09366 1.15501 1.12963 -1.00530 -3.03981 -3.09792 1.05034 -0.98417 -0.95965 1.14179 -3.10114 1.17524 -3.00651 -0.96625 -3.08440 -0.98296 1.05730 0.96964 -1.13061 3.10947 3.09970 0.99945 -1.04365 -1.14486 3.03807 0.99498 -3.12735 0.02471 0.00664 -3.12448 3.13379 0.00424 -0.00109 -3.13064 -0.53052 2.61127 2.61005 -0.53135 3.14035 -0.03966 -0.00025 3.10293 -3.13459 -0.03382 0.00601 3.10678 -0.00598 -3.10976 3.12505 0.02128 -0.00540 -3.10664 3.12388 0.02263 3.14049 -0.03715 -0.00129 3.10425 3.14053 -0.03786 -0.00088 3.10392 0.00233 3.13173 -3.10340 0.02600 0.00192 3.13143 -3.10308 0.02644 3.14024 -0.00125 0.01054 -3.13095 3.14085 -0.00084 0.01103 -3.13066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006021 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.113126e-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 R46 R47 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 13 14 13 6 6 7 13 37 25 8 9 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 16 17 18 19 20 19 38 20 39 21 22 40 41 23 42 24 43 25 44 25 45 1.4371 1.4158 1.2542 1.2935 1.2936 1.483 1.3667 1.0206 1.4776 1.5484 1.5537 1.1057 1.5499 1.1068 1.1076 1.5465 1.109 1.1056 1.5478 1.1115 1.1065 1.5482 1.1065 1.1094 1.1098 1.1068 1.4164 1.4154 1.4859 1.4218 1.4245 1.4092 1.0902 1.4046 1.0939 1.4261 1.4261 1.0956 1.0952 1.4048 1.0946 1.4049 1.0946 1.413 1.0931 1.4129 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 13 3 3 4 5 5 5 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 1 1 2 1 1 16 18 18 19 14 14 19 14 14 20 15 15 21 15 15 16 15 15 17 18 18 23 18 18 24 21 21 25 22 22 25 6 6 23 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 13 37 37 4 25 25 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 2 5 5 16 17 17 19 20 20 19 38 38 20 39 39 21 22 22 16 40 40 17 41 41 23 42 42 24 43 43 25 44 44 25 45 45 23 24 24 124.0857 121.862 120.1766 117.9457 123.8352 118.0863 118.0785 109.5778 111.6053 106.1601 111.016 109.768 108.5836 112.6425 109.8618 107.5097 110.9487 108.6701 106.9802 112.2839 107.7982 109.1564 109.418 111.1059 106.8799 111.3205 110.5224 109.4366 109.2268 110.3799 105.8116 111.2794 109.7711 109.5016 110.2483 109.4305 106.4902 111.2813 109.0102 110.1642 109.1276 110.3262 106.8125 125.8675 107.2025 126.9294 125.9409 113.539 120.5189 121.2503 121.1253 117.6244 118.6294 120.3016 121.0664 119.8797 118.9212 121.1955 120.9866 121.0207 117.9928 122.2157 119.6802 118.0689 121.1302 120.0003 118.8291 121.4305 119.5294 119.0085 121.4305 119.546 118.9905 118.8213 121.8049 119.3701 118.8212 121.8277 119.3475 119.2585 119.2379 121.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 14 14 13 13 13 13 13 37 37 37 7 7 37 37 3 3 4 4 5 5 5 9 9 9 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 1 1 17 17 1 1 16 16 19 19 20 20 18 18 20 20 18 18 19 19 14 14 38 38 14 14 39 39 15 15 22 22 15 15 21 21 18 18 42 42 18 18 43 43 21 21 44 44 22 22 45 1 1 1 1 5 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 14 14 7 7 7 7 7 7 13 13 13 13 25 25 25 25 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 2 5 16 17 8 9 26 8 9 26 1 2 1 2 23 24 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 19 38 19 38 20 39 20 39 21 22 21 22 16 40 16 40 17 41 17 41 15 40 15 40 15 41 15 41 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 6 24 6 24 6 23 6 -2.8027 176.9323 -0.5681 179.8312 152.5849 -84.0311 34.109 -28.8832 94.5007 -147.3591 179.4268 -0.8419 0.8635 -179.4052 0.3721 -179.6357 -179.6219 0.3703 70.969 -53.2652 -169.3413 -52.7615 -176.9957 66.9282 -172.8177 62.9481 -53.1279 -69.4096 169.9992 54.2547 53.1543 -67.4368 176.8187 173.9124 53.3213 -62.4232 54.0897 -67.4814 176.3757 177.723 56.1519 -59.9911 -64.9259 173.503 57.36 -54.9255 -177.2471 66.183 64.7256 -57.596 -174.1659 -177.4942 60.1841 -56.3857 -54.9881 65.4185 -177.6825 67.3341 -172.2593 -55.3603 -176.7276 -56.321 60.578 55.5539 -64.7835 178.1551 177.5994 57.2621 -59.7993 -65.5962 174.0664 57.005 -179.194 1.3879 0.381 -179.037 179.5625 0.2519 -0.0622 -179.3728 -30.3981 149.6241 149.5374 -30.4405 179.9232 -2.2784 -0.0145 177.7839 -179.5925 -1.933 0.3453 178.0048 -0.3433 -178.1756 179.0701 1.2378 -0.3101 -177.9964 178.9845 1.2982 179.9455 -2.1216 -0.076 177.857 179.9315 -2.1768 -0.047 177.8446 0.1342 179.4346 -177.8093 1.4911 0.1068 179.4178 -177.7963 1.5147 179.9199 -0.0722 0.6022 -179.3899 179.9613 -0.0466 0.6329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321222 0.000000 10.530344 11.193722 0.000000 10.510844 11.406190 2.162301 0.000000 2.233880 2.341874 12.635463 12.707470 0.000000 9.897260 10.691007 1.221102 1.221195 12.057943 0.000000 3.644762 2.930784 13.884595 13.993704 1.496942 13.331638 0.000000 4.672497 4.264269 14.945338 15.120852 2.464502 14.428647 1.540580 0.000000 4.294677 3.643926 14.497136 14.415254 2.507277 13.852664 1.541736 2.554127 0.000000 5.134687 5.293933 15.594447 15.611253 3.113460 14.998630 2.565607 1.533473 2.970952 0.000000 4.779141 4.800797 15.151981 14.917003 3.133653 14.432670 2.560442 2.969424 1.532483 2.534005 0.000000 5.637443 5.713144 16.158799 16.013628 3.718972 15.483618 2.982426 2.537137 2.532631 1.534016 1.534080 0.000000 1.412602 1.208358 11.407392 11.510123 1.381534 10.841885 2.490442 3.708544 3.282839 4.490318 4.134312 4.980767 0.000000 1.391775 2.862069 9.146319 9.146621 3.563045 8.514617 4.909327 5.987732 5.525872 6.518702 6.083577 7.015235 2.463503 0.000000 4.157976 5.179775 6.401192 6.400848 6.324200 5.741325 7.630155 8.721564 8.195405 9.273825 8.767632 9.764438 5.143599 2.773294 0.000000 2.482203 2.778951 8.476870 8.659915 4.299827 7.938937 5.435247 6.625246 6.071019 7.394650 6.891043 7.882836 2.976394 1.396826 2.433661 0.000000 2.317742 4.236895 8.652876 8.468696 4.515188 7.931536 5.956186 6.898594 6.499663 7.188169 6.791082 7.676124 3.661320 1.407410 2.429478 2.457779 0.000000 5.633823 6.559438 4.951954 4.951611 7.797906 4.264584 9.091742 10.185826 9.640825 10.744727 10.216519 11.233326 6.602027 4.250034 1.476741 3.782948 3.777536 0.000000 3.715361 4.132187 7.092574 7.308740 5.670664 6.561030 6.831025 8.004033 7.433041 8.745322 8.214320 9.234018 4.366069 2.396275 1.404065 1.395929 2.811481 2.497345 0.000000 3.607442 5.213885 7.306988 7.089017 5.831796 6.558680 7.245447 8.227149 7.779388 8.570356 8.126833 9.055931 4.852405 2.403293 1.407820 2.817688 1.391081 2.498199 2.433120 0.000000 6.472112 7.148139 4.129504 4.723985 8.528613 3.761833 9.779920 10.817428 10.470358 11.498719 11.158773 12.106293 7.312179 5.102051 2.498779 4.425001 4.800804 1.407208 3.090565 3.612320 0.000000 6.437455 7.514881 4.724054 4.128916 8.648871 3.761682 9.953146 11.089500 10.340986 11.526077 10.796172 11.887882 7.490944 5.103592 2.498972 4.806053 4.419143 1.407274 3.611214 3.089560 2.435394 0.000000 7.841542 8.505189 2.738311 3.575695 9.916289 2.488010 11.165340 12.210043 11.829076 12.882413 12.508050 13.477133 8.694410 6.464123 3.778046 5.784502 6.075786 2.428354 4.420818 4.800208 1.392627 2.809956 0.000000 7.812823 8.816459 3.575616 2.737772 10.020256 2.487837 11.317779 12.452686 11.713841 12.907037 12.184063 13.280394 8.845681 6.465288 3.778121 6.081769 5.777980 2.428345 4.800307 4.418990 2.809933 1.392567 2.445790 0.000000 8.421701 9.247401 2.311987 2.311889 10.583250 1.475838 11.862279 12.958712 12.390908 13.525771 12.969984 14.011757 9.372005 7.038780 4.265487 6.484625 6.477848 2.788747 5.117708 5.116183 2.413148 2.413138 1.404508 1.404526 0.000000 3.957784 2.558044 13.692846 13.929751 2.121399 13.209690 1.126213 2.187423 2.183046 3.521100 3.514792 3.960840 2.596615 5.038171 7.617813 5.276304 6.248381 9.038024 6.651696 7.436394 9.609094 9.983942 10.982086 11.312522 11.758352 0.000000 4.632772 4.323215 14.591194 14.890579 2.633736 14.140496 2.183755 1.108218 3.509082 2.177111 3.963672 3.495229 3.762516 5.865453 8.509480 6.478030 6.749052 9.945887 7.811392 8.034080 10.469873 10.935763 11.856063 12.271220 12.683607 2.562380 0.000000 5.623973 4.858265 15.770350 15.998359 3.404132 15.283916 2.160136 1.108834 2.875136 2.172570 3.425373 2.849236 4.520701 6.899519 9.605548 7.405738 7.894179 11.059829 8.790576 9.199269 11.645438 11.990721 13.035161 13.345678 13.819232 2.420783 1.767847 0.000000 5.293728 4.288288 15.320271 15.286444 3.441229 14.705177 2.165052 2.874560 1.108595 3.415393 2.172194 2.834934 4.156886 6.476275 9.098670 6.882045 7.524396 10.526589 8.239959 8.773977 11.305825 11.252217 12.658394 12.609837 13.252776 2.425245 3.884832 2.754592 0.000000 3.970634 3.218364 13.806202 13.655612 2.706979 13.130672 2.185225 3.509359 1.107431 3.971239 2.177730 3.493115 3.021075 5.043382 7.574834 5.482134 6.047276 8.981306 6.789549 7.244421 9.856900 9.615580 11.185305 10.971795 11.685199 2.551765 4.340974 3.880801 1.764230 0.000000 4.583737 5.214111 14.941738 14.911722 2.883944 14.323509 2.903470 2.178821 3.420115 1.106602 2.842401 2.176385 4.229662 5.946546 8.645637 6.964965 6.446444 10.099390 8.259163 7.828806 10.886316 10.842473 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13225 0.85943 0.94123 0.88134 1.01423 1.20620 1.24909 0.19717 0.38319 0.45373 1.13242 0.85926 0.97031 0.83221 1.27045 1.07224 1.08285 0.40074 0.23718 0.37625 1.13259 0.85894 0.98158 0.90670 1.27300 1.04583 1.03203 0.37235 0.35181 0.23491 1.13259 0.85894 0.98154 0.90674 1.29330 1.04654 1.01104 0.38445 0.35234 0.22268 1.15916 0.83113 0.82325 0.72882 0.94249 0.99592 1.17027 0.11081 0.17513 0.45392 1.15949 0.83052 0.90129 0.55802 1.03487 0.98234 0.96716 0.18930 0.28762 0.05168 1.17439 0.81413 0.72900 0.60484 0.79251 0.87482 0.90828 0.03032 0.08651 0.06319 1.17427 0.81420 0.72211 0.63827 0.89285 0.88343 0.89390 0.12678 0.12405 0.15703 1.17428 0.81421 0.72373 0.62650 0.91587 0.88853 0.86401 0.19163 0.14344 0.06856 1.17427 0.81427 0.72302 0.61446 0.90390 0.88574 0.87690 0.20258 0.14330 0.08468 1.17427 0.81427 0.72260 0.61652 0.88599 0.88581 0.89549 0.13960 0.13015 0.15247 1.17428 0.81428 0.72317 0.61491 0.88611 0.90285 0.87632 0.14211 0.15355 0.09208 1.17445 0.81427 0.80079 0.13090 0.85608 0.84408 0.80228 0.08633 0.10431 0.14790 1.17442 0.81398 0.77662 0.29814 0.74672 0.94838 0.85604 -0.06481 -0.05824 0.14172 1.17429 0.81387 0.75170 0.43211 0.90832 0.89783 0.82617 -0.12665 -0.16925 0.15597 1.17430 0.81405 0.74879 0.54367 0.93272 0.91119 0.80558 0.00601 0.15584 0.22951 1.17432 0.81404 0.74982 0.54723 0.93378 0.89912 0.80777 0.09406 0.17160 0.22726 1.17437 0.81379 0.75972 0.44651 0.92794 0.75300 0.92391 -0.11804 0.22174 -0.24234 1.17436 0.81394 0.75059 0.56774 0.93118 0.90417 0.79026 0.08649 0.15700 0.22471 1.17436 0.81399 0.75213 0.54273 0.92963 0.90381 0.79461 0.08109 0.15916 0.22848 1.17435 0.81397 0.75150 0.55739 0.92607 0.76823 0.93612 0.06136 0.23503 0.15639 1.17435 0.81397 0.75139 0.55707 0.92785 0.76879 0.93402 0.07262 0.23605 0.14625 1.17437 0.81401 0.75430 0.55556 0.94193 0.74629 0.93586 0.10846 0.21468 0.11836 1.17437 0.81401 0.75431 0.55510 0.93857 0.74639 0.93922 0.10065 0.21463 0.12588 1.17436 0.81397 0.76709 0.36114 0.78019 0.85441 0.95624 -0.04190 0.21576 -0.21920 0.50659 0.24503 0.51212 0.26559 0.51244 0.28346 0.51247 0.28335 0.51335 0.25920 0.51701 0.29354 0.51433 0.26997 0.51452 0.27259 0.51533 0.28608 0.51398 0.28593 0.51562 0.27801 0.49135 0.18842 0.50256 0.19012 0.51437 0.22455 0.51687 0.23010 0.51761 0.22916 0.51565 0.22174 0.51586 0.22255 0.50694 0.21093 0.50700 0.21116 -9.0101 1.5490 -0.5796 9.1607 -177.1166 -145.2278 -143.1903 -4.1883 3.4262 -2.1380 -21.9384 9.9504 11.9880 -4.1883 3.4262 -2.1380 -795.4147 38.2427 -6.8190 31.7154 3.4918 17.1161 30.3474 9.9283 -8.3882 -6.7567 -28130.0166 -711.0235 -835.5103 -278.8046 262.6594 -323.2883 85.0665 183.6233 88.2721 -4001.0817 -4135.1118 -263.4129 53.9975 70.4512 -98.9814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397968 0.000000 10.729554 11.368900 0.000000 10.705206 11.735626 2.282525 0.000000 2.257147 2.345296 12.861789 12.935048 0.000000 10.047590 10.899719 1.293488 1.293613 12.239300 0.000000 3.682064 2.914478 14.066236 14.252672 1.483049 13.507307 0.000000 4.665647 4.327052 15.198380 15.334488 2.477073 14.616449 1.548392 0.000000 4.450382 3.500569 14.645607 14.763890 2.512066 14.058013 1.553745 2.556800 0.000000 5.126533 5.294634 15.847792 15.771096 3.110500 15.159945 2.578234 1.549852 2.990163 0.000000 4.918058 4.633076 15.305496 15.203590 3.126820 14.609097 2.574495 2.986938 1.546483 2.555814 0.000000 5.710602 5.632547 16.364643 16.240035 3.718062 15.655632 3.006862 2.557751 2.554700 1.547797 1.548230 0.000000 1.437092 1.254176 11.600030 11.762991 1.366662 11.019099 2.491389 3.728067 3.285544 4.474163 4.100528 4.961301 0.000000 1.415798 2.969980 9.317100 9.319957 3.616407 8.639451 4.969767 6.028939 5.661576 6.542297 6.191999 7.087410 2.519973 0.000000 4.255815 5.346604 6.503278 6.503097 6.452640 5.793335 7.758394 8.847868 8.373009 9.376511 8.916452 9.895224 5.270658 2.846139 0.000000 2.522842 2.894490 8.571436 8.852849 4.373364 8.036031 5.509793 6.737516 6.115702 7.457654 6.888352 7.915663 3.052877 1.416398 2.478638 0.000000 2.368191 4.358264 8.841749 8.565868 4.596893 8.027438 6.045642 6.929019 6.742367 7.230388 7.038025 7.832238 3.735424 1.415365 2.463877 2.458766 0.000000 5.741056 6.732457 5.047191 5.046907 7.935950 4.307395 9.227660 10.324855 9.819054 10.858906 10.365856 11.369482 6.737767 4.332069 1.485941 3.838118 3.826377 0.000000 3.771082 4.258879 7.166200 7.493985 5.759180 6.643018 6.918615 8.127629 7.496934 8.821153 8.230893 9.281774 4.455879 2.429994 1.421776 1.409228 2.810441 2.534065 0.000000 3.676249 5.356090 7.493989 7.165051 5.931157 6.642584 7.349379 8.286436 8.010869 8.631701 8.353848 9.210101 4.947507 2.440679 1.424454 2.834387 1.404593 2.534824 2.434877 0.000000 6.610454 7.225259 4.182797 4.803510 8.697085 3.776216 9.888777 11.021990 10.521911 11.711244 11.228914 12.250522 7.429416 5.208896 2.534529 4.414018 4.955851 1.426117 3.026033 3.780533 0.000000 6.568990 7.826096 4.803501 4.182306 8.813103 3.776066 10.170352 11.223532 10.694746 11.601145 11.076922 12.070719 7.698523 5.215091 2.534903 4.971834 4.409796 1.426056 3.779736 3.025839 2.444696 0.000000 7.993006 8.610322 2.778734 3.653563 10.097409 2.494160 11.291862 12.425270 11.904211 13.102476 12.596472 13.633804 8.830802 6.585332 3.829063 5.807564 6.231977 2.469175 4.409404 4.962191 1.404833 2.828667 0.000000 7.958466 9.124969 3.653302 2.778180 10.198433 2.493867 11.541508 12.605859 12.059012 13.003274 12.460467 13.471320 9.060469 6.590317 3.829349 6.245954 5.803178 2.469166 4.961836 4.409060 2.828662 1.404884 2.465632 0.000000 8.570142 9.455941 2.378290 2.378299 10.762665 1.477650 12.036920 13.143051 12.598568 13.684038 13.148733 14.183817 9.547723 7.161804 4.315685 6.579963 6.570817 2.829745 5.197298 5.197181 2.425671 2.425683 1.412969 1.412934 0.000000 3.950601 2.584448 13.830734 14.193445 2.082019 13.366336 1.105703 2.185905 2.175247 3.525285 3.513041 3.980025 2.597134 5.069038 7.722099 5.356316 6.279422 9.152093 6.742481 7.491455 9.663014 10.210467 11.058341 11.543986 11.913093 0.000000 4.588899 4.473172 14.906260 15.080738 2.675683 14.346595 2.187963 1.106845 3.515900 2.203135 3.994354 3.523885 3.811248 5.895366 8.640264 6.638164 6.720350 10.094520 7.981291 8.051091 10.754307 11.014919 12.146650 12.379672 12.883791 2.542405 0.000000 5.627987 4.922800 16.015051 16.244668 3.409796 15.484245 2.157825 1.107582 2.822509 2.174351 3.387499 2.825697 4.547852 6.952110 9.743506 7.531646 7.933493 11.210844 8.929087 9.267835 11.833332 12.164959 13.236744 13.536538 14.015895 2.442772 1.779855 0.000000 5.446171 4.188142 15.471122 15.687034 3.439758 14.938219 2.167381 2.832994 1.109048 3.397792 2.182202 2.832437 4.181428 6.625374 9.298686 6.960499 7.766218 10.729533 8.337674 9.013985 11.351085 11.661172 12.730003 13.010102 13.487356 2.435547 3.837136 2.647003 0.000000 4.193793 2.983019 13.919928 14.065980 2.715485 13.350398 2.182595 3.507710 1.105553 3.994219 2.201175 3.521434 3.023215 5.223772 7.779392 5.504388 6.374864 9.182042 6.836333 7.547599 9.851430 10.066930 11.210161 11.402260 11.909242 2.514674 4.344947 3.822388 1.778842 0.000000 4.536197 5.196881 15.201311 15.010094 2.866880 14.457037 2.900995 2.201233 3.433177 1.111535 2.853983 2.182726 4.182909 5.932656 8.715013 6.994385 6.451563 10.182243 8.302193 7.855152 11.116770 10.836860 12.488982 12.238222 12.988173 3.916988 2.531183 3.101307 4.105404 4.262805 0.000000 6.057655 6.282642 16.731780 16.645686 4.096629 16.042799 3.525392 2.183527 3.988249 1.106526 3.517165 2.193839 5.460418 7.466655 10.280149 8.416559 8.083514 11.755360 9.767078 9.484378 12.605286 12.484914 13.992555 13.883117 14.570693 4.346300 2.536154 2.484666 4.213893 5.036284 1.769228 0.000000 5.754366 5.322237 15.846713 15.716422 4.119720 15.144310 3.527235 3.991137 2.184822 3.516259 1.106450 2.192482 4.937219 6.937546 9.555162 7.545000 7.785294 10.968436 8.845348 9.046898 11.833153 11.641361 13.176062 13.003254 13.702573 4.338407 5.040960 4.213047 2.500518 2.541079 3.858297 4.359873 0.000000 4.258620 4.449535 14.581546 14.360672 2.853875 13.825474 2.868167 3.403481 2.183534 2.841386 1.109384 2.184148 3.725742 5.496220 8.166949 6.321609 6.201628 9.602898 7.610545 7.510807 10.554926 10.222835 11.904063 11.608522 12.370323 3.876092 4.235173 4.073597 3.096386 2.514373 2.690584 3.854160 1.775333 0.000000 6.555937 6.146825 17.169461 17.136934 4.432603 16.508038 3.404264 2.835444 2.829273 2.178589 2.180494 1.109754 5.644031 7.924721 10.741731 8.643468 8.765799 12.218264 10.032749 10.135791 13.030114 12.982977 14.421745 14.379079 15.035283 4.181430 3.847006 2.651946 2.655098 3.843224 3.092223 2.497010 2.503157 3.094922 0.000000 6.288367 6.498733 16.883258 16.619503 4.502202 16.109482 4.016585 3.517930 3.516152 2.191295 2.193750 1.106813 5.728778 7.644367 10.399469 8.575859 8.238745 11.856263 9.900095 9.610584 12.824532 12.449173 14.188392 13.847347 14.646859 5.036985 4.367809 3.834304 3.841187 4.367779 2.491999 2.540524 2.536338 2.507424 1.779645 0.000000 2.318435 3.221506 13.029038 12.950166 1.020638 12.331268 2.182399 2.641505 3.108211 2.829910 3.257842 3.606744 2.053493 3.729976 6.552129 4.752043 4.425865 8.032481 6.067158 5.819829 8.910819 8.788371 10.294421 10.187639 10.855818 2.965148 2.714695 3.715551 4.076250 3.442140 2.247317 3.747292 4.298109 2.765824 4.483742 4.198578 0.000000 2.805083 2.196548 9.192188 9.648590 4.146408 8.762769 5.049165 6.378728 5.594048 7.249880 6.558345 7.635152 2.782346 2.180132 3.466550 1.090210 3.446457 4.714813 2.181765 3.924511 5.080811 5.915316 6.447982 7.130055 7.340844 4.732596 6.352884 7.053613 6.326141 4.921714 6.943697 8.228220 7.173879 6.147178 8.251875 8.393280 4.740852 0.000000 2.532798 4.838062 9.652113 9.203294 4.527820 8.769661 6.010771 6.702412 6.728620 6.804664 6.816892 7.460750 3.968780 2.167313 3.460462 3.440474 1.093862 4.714714 3.904058 2.181979 5.910247 5.090680 7.128669 6.459067 7.346379 6.406465 6.471280 7.764417 7.789485 6.503891 5.917035 7.587519 7.601304 5.913279 8.455163 7.755278 4.118254 4.337655 0.000000 4.666203 4.683850 6.740909 7.344701 6.479620 6.380591 7.506945 8.786222 8.021849 9.582265 8.874404 9.987889 5.128776 3.414711 2.182731 2.153864 3.905538 2.753963 1.095575 3.433493 2.750832 4.079140 4.042346 5.049424 5.016476 7.205339 8.666928 9.505331 8.776724 7.283656 9.146278 10.544363 9.430588 8.332973 10.669792 10.661180 6.903996 2.487616 4.999106 0.000000 4.525719 6.384638 7.349278 6.743371 6.746650 6.384464 8.201443 9.036904 8.872177 9.264215 9.089912 9.874141 5.876022 3.426148 2.188330 3.929159 2.157790 2.759463 3.434912 1.095249 4.084967 2.754531 5.054901 4.045872 5.020972 8.415543 8.762915 10.057182 9.904832 8.458090 8.407079 10.064138 9.784874 8.185527 10.846585 10.185807 6.507333 5.019318 2.499502 4.351427 0.000000 6.361337 6.681205 4.832041 5.768310 8.310637 4.650876 9.408904 10.554051 10.091326 11.366617 10.925745 11.934724 7.014429 5.018308 2.749772 4.039425 5.034247 2.184162 2.747116 4.073811 1.094555 3.439809 2.159388 3.922777 3.415359 9.076076 10.267007 11.301091 10.853181 9.428226 10.854540 12.253888 11.551179 10.340313 12.649771 12.587178 8.621927 4.534229 6.049002 2.242614 4.589819 0.000000 6.285945 7.782993 5.768118 4.831181 8.524836 4.650528 9.925238 10.929143 10.396560 11.167149 10.632985 11.598458 7.509118 5.030186 2.750749 5.054423 4.041781 2.184350 4.072942 2.747041 3.439999 1.094631 3.922847 2.159301 3.415310 10.082951 10.757887 11.913179 11.409322 9.805994 10.344428 12.039843 11.180061 9.715731 12.556386 11.892035 8.399428 6.060697 4.550809 4.584023 2.244619 4.350740 0.000000 8.749753 9.159371 2.434507 3.976681 10.776593 2.692407 11.903562 13.049469 12.537895 13.817085 13.322296 14.364960 9.484803 7.362310 4.720502 6.465775 7.130030 3.468089 5.094873 5.918878 2.187898 3.921385 1.093057 3.446104 2.169380 11.582818 12.749833 13.810168 13.308778 11.830769 13.255257 14.702035 13.902150 12.685578 15.107594 14.971487 11.038115 6.984411 8.058715 4.555731 6.071540 2.511977 5.015529 0.000000 8.694801 9.994445 3.975755 2.433201 10.942562 2.691550 12.316474 13.351390 12.792334 13.652459 13.092850 14.091975 9.857368 7.370439 4.721133 7.146157 6.465310 3.468226 5.918631 5.094558 3.921376 2.188187 3.445953 1.093063 2.169109 12.386754 13.140391 14.312318 13.773358 12.144838 12.839371 14.520592 13.609053 12.192221 15.034579 14.398463 10.863822 8.062917 7.000599 6.065990 4.558444 5.015457 2.512147 4.331731 0.000000 1.0681456 0.0518065 0.0507316 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 12892 LenP2D= 40115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.30124104798 -1144.44969134393 -0.148450295948 -1144.57396969428 -0.124278350354 -1141.39237672137 3.181592972912 -1144.61235030615 -3.219973584782 -1144.76553659175 -0.153186285595 -1144.85627012001 -0.090733528262 -1144.88749747032 -0.031227350310 -1144.88938540038 -0.001887930056 -1144.89163492433 -0.002249523952 -1144.89197662682 -0.000341702492 -1144.89201425163 -0.000037624815 -1144.89206157008 -0.000047318444 -1144.89206685521 -0.000005285135 -1144.89206381580 0.000003039412 -1144.89206796695 -0.000004151146 -1144.89206837572 -0.000000408768 -1144.89206841929 -0.000000043576 -1144.89206842009 -0.000000000797 -1144.89206842024 -0.000000000152 -1144.89206842026 -0.000000000018 -1144.89206842 21 1.140618429967e+03 -6.581716114706e+03 2.340568449988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. -3.54485063e+00 6.09433717e-01 -2.28049932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008642590 0.009211060 -0.003218660 0.006757104 -0.062680966 0.020100314 0.044983804 -0.015327567 0.083930676 0.040306716 0.014897290 -0.086324012 -0.006644768 -0.018570382 -0.001678733 -0.069243586 0.000366844 0.001925643 0.010224150 -0.002882899 0.012237682 -0.002657730 -0.003783842 0.010253648 0.001304104 -0.009235930 -0.002958536 -0.005246575 0.004996848 0.002581939 -0.002327285 -0.000979133 -0.007676077 -0.005276292 0.004878796 -0.005092004 -0.024170838 0.061626478 -0.014365812 -0.003304770 0.009753050 -0.005670767 0.009867386 -0.000662171 -0.000073600 -0.003237322 -0.015210570 0.008165001 0.000986207 -0.000713791 -0.000145395 -0.010276188 0.000270338 0.000221730 0.003702690 -0.001667903 0.004569213 0.003526820 0.005734895 -0.006431001 -0.001719971 -0.003583372 0.004597645 -0.001953617 0.003529377 -0.004274314 0.012294774 -0.002344972 0.009640051 0.011661244 0.002171473 -0.010374512 -0.010654804 0.000012367 0.000302074 -0.000058578 0.011096933 -0.007341254 0.001508419 -0.001729568 -0.001059296 -0.000899774 0.000093594 -0.002024030 -0.001460059 0.000930310 0.000959179 0.001130649 0.000262194 0.001868801 0.001781806 0.001802718 -0.001590991 0.000778276 0.000294072 0.000392207 0.000497774 -0.000198491 0.000004052 0.001495830 0.001895089 0.000339104 0.000056515 -0.001766143 0.001267452 -0.000293092 0.000758807 -0.000513752 0.004694005 0.000689473 0.000875969 0.002080989 0.003731938 -0.002500569 -0.002872631 0.001970993 -0.000592022 0.001678447 -0.001967057 0.000390680 0.002194294 0.002228618 -0.000619906 -0.001626323 0.000162529 0.001877767 -0.001774808 -0.000072788 -0.001927421 0.000348636 0.000560024 -0.001772869 0.000480960 -0.000548563 0.001724705 0.086324012 0.016191089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.91716379268 -1144.91724019690 -0.000076404222 -1144.91724035756 -0.000000160657 -1144.91724048027 -0.000000122713 -1144.91724059692 -0.000000116648 -1144.91724060466 -0.000000007739 -1144.91724060970 -0.000000005041 -1144.91724060980 -0.000000000099 -1144.91724060985 -0.000000000052 -1144.91724061 9 1.139410474581e+03 -6.531805107054e+03 2.316357025122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824994 -18.792887 -18.792858 -18.761765 -14.203924 -14.042234 -10.062142 -9.988231 -9.971921 -9.953534 -9.947585 -9.936656 -9.936484 -9.933968 -9.931731 -9.931398 -9.926582 -9.924641 -9.923838 -9.918313 -9.911774 -9.909798 -9.902930 -9.901953 -9.901375 -1.101324 -1.024816 -0.952392 -0.945783 -0.870982 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0.221174 0.228767 0.232891 0.248338 0.254305 0.259486 0.266527 0.272034 0.281765 0.284000 0.287666 0.291722 0.298536 0.307472 0.309192 0.312494 0.314387 0.316756 0.320443 0.326824 0.327691 0.332020 0.340234 0.343763 0.350432 0.355516 0.356170 0.362869 0.366264 0.371595 0.374551 0.377271 0.381894 0.388769 0.393681 0.399512 0.404628 0.410823 0.418813 0.423543 0.434437 0.436619 0.438098 0.449240 0.453541 0.460493 0.466340 0.471618 0.473030 0.476193 0.477527 0.496389 0.501384 0.514376 0.520120 0.536848 0.545941 0.557675 0.564286 0.571746 0.590212 0.595486 0.606059 0.613086 0.618787 0.622137 0.628850 0.639254 0.644030 0.672645 0.681693 0.693462 0.697455 0.709093 0.726856 0.730866 0.753835 0.763778 0.774308 0.784277 0.793047 0.802181 0.826413 0.832298 0.863479 0.878516 0.880163 0.892375 0.901017 0.904153 0.918563 0.921001 0.938531 0.947513 0.956959 0.962222 0.972142 1.012143 1.018076 1.029127 1.033554 1.041499 1.046276 1.057184 1.069087 1.094487 1.098193 1.112508 1.135222 1.145479 1.168265 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1.896507 1.965978 2.504658 2.536571 2.203442 1.965284 2.309967 1.920563 2.070158 1.973741 1.916709 2.288964 2.165890 2.145533 2.081130 2.897255 1.891219 2.213038 2.020270 2.452675 2.379218 2.362604 2.257986 2.623592 2.918699 2.306731 2.622933 3.193158 2.312152 2.560497 2.029875 2.089803 1.911750 2.525813 2.390146 2.234781 1.796615 2.332053 2.267216 2.226815 2.259012 2.325281 2.301640 2.580956 2.689445 2.486126 2.714153 2.613035 2.574105 2.707778 2.735383 2.669081 2.724168 2.830744 2.900565 2.924701 2.942039 2.909936 2.935613 3.067507 3.143114 3.122300 3.039064 3.015756 2.999740 2.965944 2.980650 2.934758 2.626282 2.601204 2.721742 2.749306 2.765787 2.716089 2.759428 2.735670 2.987743 2.732641 2.731151 2.631528 2.668192 2.787464 2.833001 2.713664 3.164158 3.915665 3.034959 2.994003 2.983143 3.050701 3.574011 4.852037 4.999305 5.342463 5.363561 57.410806 57.394939 57.405604 57.421277 57.412032 57.408007 57.407235 57.401632 57.412859 57.412634 57.399831 57.368460 57.381386 57.385657 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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 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.333534 -0.268044 -0.214624 -0.215237 -0.395982 0.023740 -0.054186 -0.446914 -0.417401 -0.411662 -0.401776 -0.377793 0.257008 0.370603 0.356898 -0.331246 -0.425416 0.364641 -0.374559 -0.362437 -0.363535 -0.366076 -0.377469 -0.376504 0.378874 0.254293 0.220603 0.206208 0.199141 0.236991 0.182737 0.213927 0.208973 0.202517 0.196158 0.206265 0.327773 0.307643 0.255565 0.239015 0.240562 0.248825 0.246355 0.284753 0.284323 0.00000 -3.96825322e+00 7.80059794e-01 -1.05153340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0863 1.9827 -0.2673 10.2828 -184.5627 -143.6628 -145.4692 -4.9456 2.3463 -3.2608 -26.6645 14.2354 12.4290 -4.9456 2.3463 -3.2608 -915.7598 36.9737 -5.4621 30.1362 19.8372 35.0818 23.6701 9.2761 -9.4171 -10.9636 -29694.0471 -864.6499 -736.4554 -235.3913 306.3995 -313.8648 120.0054 210.6598 120.2847 -4202.9678 -4203.3841 -256.4602 85.8736 81.4698 -98.8607 0 -1144.9172406 8.806E-9 1.173E-5 -19.8243908,10.5837013,9.2406895,-3.6768969,1.744435,-2.4243231 C01 [X(C19H20N2O4)] -3.9682532 0.7800598 -0.1051533 @ 0.000004021 0.000020014 0.000043609 -0.000003818 -0.000020796 0.000009224 0.000010647 -0.000021113 0.000017049 0.000008318 0.000020138 -0.000028577 -0.000016491 0.000006546 0.000026459 -0.000028523 -0.000003458 -0.000007171 -0.000000251 -0.000000490 0.000010696 0.000004675 -0.000012527 -0.000003810 -0.000007596 0.000017755 0.000006052 -0.000008887 -0.000007053 0.000002264 -0.000008514 -0.000003753 0.000000062 0.000007905 0.000017615 0.000006778 0.000014212 0.000000042 -0.000044182 -0.000018833 0.000009880 -0.000024244 0.000030986 0.000000744 -0.000006111 -0.000009944 0.000004012 0.000019280 0.000005514 -0.000014259 -0.000005774 -0.000041790 0.000001896 0.000010691 0.000013770 0.000002640 -0.000009913 0.000001519 -0.000006325 0.000005048 0.000002814 0.000002375 -0.000014230 0.000005322 -0.000006513 -0.000001809 -0.000005356 0.000001730 -0.000010929 -0.000007986 -0.000000552 0.000002494 0.000031799 -0.000000758 -0.000005297 0.000000413 -0.000006554 -0.000010570 0.000002874 -0.000001471 0.000007928 -0.000002271 0.000003113 0.000008908 -0.000001781 -0.000004505 -0.000001110 0.000005407 -0.000001632 0.000002700 0.000004543 -0.000000502 0.000004406 0.000000825 -0.000002075 0.000009866 0.000005189 -0.000000579 0.000004132 0.000002333 0.000011732 -0.000001360 -0.000003198 -0.000002340 0.000003314 -0.000003288 0.000003379 0.000007864 0.000004899 -0.000001184 -0.000012194 0.000007620 -0.000007135 -0.000009689 -0.000000819 0.000005303 0.000002455 -0.000002870 -0.000006531 0.000000308 -0.000004050 0.000006205 -0.000000429 0.000004161 -0.000007778 -0.000001249 0.000003370 0.000005731 -0.000004546 -0.000002635 -0.000005479 -0.000001918 -0.000004236 0.000004514 -0.000006474 320.21429999999975 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000183601 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30861.inp" -scrdir="/scratch/" chk=000183601-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 000183601 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000363 0.000068 0.104792 0.025736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.094947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.1203411484 290 680 290 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397968 0.000000 10.729554 11.368901 0.000000 10.705206 11.735626 2.282526 0.000000 2.257147 2.345296 12.861789 12.935048 0.000000 10.047590 10.899720 1.293488 1.293613 12.239301 0.000000 3.682064 2.914478 14.066236 14.252672 1.483049 13.507308 0.000000 4.665647 4.327051 15.198380 15.334487 2.477073 14.616449 1.548392 0.000000 4.450382 3.500569 14.645607 14.763890 2.512066 14.058014 1.553745 2.556800 0.000000 5.126533 5.294634 15.847793 15.771096 3.110500 15.159945 2.578234 1.549852 2.990163 0.000000 4.918058 4.633077 15.305496 15.203590 3.126820 14.609098 2.574495 2.986938 1.546482 2.555814 0.000000 5.710602 5.632547 16.364643 16.240035 3.718062 15.655633 3.006861 2.557750 2.554700 1.547797 1.548230 0.000000 1.437092 1.254177 11.600030 11.762991 1.366662 11.019099 2.491390 3.728067 3.285544 4.474163 4.100529 4.961301 0.000000 1.415798 2.969980 9.317100 9.319957 3.616407 8.639452 4.969768 6.028938 5.661576 6.542297 6.192000 7.087411 2.519973 0.000000 4.255815 5.346604 6.503279 6.503097 6.452639 5.793336 7.758395 8.847867 8.373009 9.376511 8.916453 9.895224 5.270658 2.846138 0.000000 2.522842 2.894490 8.571436 8.852849 4.373364 8.036032 5.509794 6.737516 6.115702 7.457654 6.888353 7.915663 3.052877 1.416398 2.478638 0.000000 2.368191 4.358265 8.841749 8.565868 4.596893 8.027438 6.045643 6.929019 6.742367 7.230389 7.038026 7.832239 3.735424 1.415366 2.463877 2.458767 0.000000 5.741055 6.732457 5.047192 5.046907 7.935949 4.307396 9.227660 10.324855 9.819054 10.858905 10.365856 11.369481 6.737766 4.332068 1.485940 3.838117 3.826376 0.000000 3.771081 4.258878 7.166200 7.493985 5.759180 6.643019 6.918615 8.127628 7.496934 8.821153 8.230893 9.281774 4.455879 2.429993 1.421777 1.409228 2.810441 2.534065 0.000000 3.676248 5.356090 7.493989 7.165051 5.931157 6.642584 7.349379 8.286435 8.010869 8.631701 8.353848 9.210102 4.947506 2.440679 1.424453 2.834386 1.404592 2.534823 2.434877 0.000000 6.610455 7.225259 4.182797 4.803510 8.697086 3.776217 9.888777 11.021990 10.521911 11.711244 11.228915 12.250522 7.429416 5.208896 2.534530 4.414018 4.955851 1.426118 3.026034 3.780533 0.000000 6.568990 7.826096 4.803501 4.182306 8.813102 3.776067 10.170352 11.223531 10.694746 11.601145 11.076922 12.070719 7.698522 5.215091 2.534902 4.971833 4.409795 1.426055 3.779736 3.025838 2.444697 0.000000 7.993006 8.610322 2.778734 3.653563 10.097409 2.494160 11.291862 12.425270 11.904211 13.102477 12.596472 13.633804 8.830802 6.585332 3.829063 5.807564 6.231977 2.469175 4.409404 4.962191 1.404832 2.828668 0.000000 7.958466 9.124969 3.653302 2.778180 10.198433 2.493867 11.541508 12.605859 12.059013 13.003275 12.460468 13.471321 9.060469 6.590317 3.829349 6.245954 5.803178 2.469166 4.961836 4.409060 2.828662 1.404885 2.465631 0.000000 8.570142 9.455941 2.378290 2.378300 10.762664 1.477650 12.036920 13.143050 12.598568 13.684039 13.148733 14.183817 9.547723 7.161804 4.315685 6.579963 6.570816 2.829745 5.197298 5.197181 2.425671 2.425684 1.412969 1.412934 0.000000 3.950601 2.584448 13.830734 14.193445 2.082019 13.366336 1.105702 2.185904 2.175247 3.525285 3.513041 3.980024 2.597135 5.069038 7.722099 5.356316 6.279422 9.152093 6.742481 7.491454 9.663015 10.210466 11.058341 11.543986 11.913093 0.000000 4.588899 4.473171 14.906259 15.080738 2.675683 14.346595 2.187962 1.106845 3.515899 2.203135 3.994355 3.523885 3.811248 5.895366 8.640264 6.638164 6.720351 10.094519 7.981290 8.051090 10.754307 11.014918 12.146649 12.379672 12.883790 2.542404 0.000000 5.627988 4.922799 16.015051 16.244668 3.409796 15.484245 2.157825 1.107582 2.822509 2.174351 3.387499 2.825697 4.547852 6.952110 9.743506 7.531646 7.933494 11.210843 8.929087 9.267835 11.833332 12.164958 13.236744 13.536538 14.015895 2.442772 1.779855 0.000000 5.446171 4.188143 15.471123 15.687034 3.439758 14.938220 2.167381 2.832994 1.109049 3.397792 2.182202 2.832436 4.181429 6.625374 9.298687 6.960500 7.766219 10.729533 8.337674 9.013985 11.351086 11.661172 12.730004 13.010102 13.487356 2.435547 3.837136 2.647003 0.000000 4.193793 2.983020 13.919929 14.065980 2.715485 13.350399 2.182595 3.507709 1.105553 3.994219 2.201175 3.521434 3.023215 5.223772 7.779392 5.504388 6.374865 9.182042 6.836332 7.547599 9.851430 10.066930 11.210161 11.402261 11.909242 2.514673 4.344946 3.822388 1.778842 0.000000 4.536196 5.196881 15.201311 15.010094 2.866880 14.457037 2.900994 2.201232 3.433177 1.111535 2.853983 2.182726 4.182909 5.932656 8.715013 6.994384 6.451563 10.182242 8.302192 7.855151 11.116770 10.836859 12.488981 12.238222 12.988173 3.916987 2.531183 3.101306 4.105404 4.262805 0.000000 6.057655 6.282642 16.731781 16.645687 4.096629 16.042800 3.525392 2.183528 3.988250 1.106527 3.517166 2.193840 5.460418 7.466655 10.280149 8.416560 8.083515 11.755360 9.767078 9.484378 12.605286 12.484914 13.992555 13.883117 14.570693 4.346300 2.536155 2.484666 4.213894 5.036285 1.769228 0.000000 5.754366 5.322237 15.846713 15.716422 4.119720 15.144311 3.527234 3.991137 2.184822 3.516259 1.106450 2.192482 4.937218 6.937546 9.555162 7.545000 7.785295 10.968436 8.845347 9.046898 11.833153 11.641361 13.176062 13.003254 13.702573 4.338407 5.040960 4.213047 2.500518 2.541078 3.858297 4.359874 0.000000 4.258620 4.449535 14.581546 14.360673 2.853874 13.825475 2.868167 3.403480 2.183533 2.841386 1.109384 2.184148 3.725742 5.496220 8.166949 6.321609 6.201629 9.602898 7.610545 7.510807 10.554927 10.222835 11.904063 11.608523 12.370323 3.876091 4.235173 4.073597 3.096385 2.514372 2.690584 3.854160 1.775332 0.000000 6.555937 6.146824 17.169460 17.136934 4.432603 16.508038 3.404264 2.835444 2.829272 2.178589 2.180494 1.109754 5.644030 7.924721 10.741731 8.643468 8.765800 12.218263 10.032748 10.135790 13.030114 12.982976 14.421745 14.379079 15.035283 4.181429 3.847007 2.651946 2.655097 3.843224 3.092223 2.497011 2.503157 3.094921 0.000000 6.288367 6.498733 16.883258 16.619503 4.502202 16.109483 4.016585 3.517929 3.516152 2.191295 2.193750 1.106813 5.728778 7.644367 10.399469 8.575859 8.238745 11.856262 9.900094 9.610584 12.824532 12.449173 14.188391 13.847347 14.646859 5.036985 4.367809 3.834305 3.841187 4.367780 2.491999 2.540524 2.536338 2.507423 1.779645 0.000000 2.318434 3.221505 13.029038 12.950166 1.020637 12.331268 2.182399 2.641504 3.108211 2.829911 3.257843 3.606745 2.053492 3.729976 6.552129 4.752042 4.425865 8.032480 6.067157 5.819829 8.910818 8.788370 10.294420 10.187639 10.855818 2.965147 2.714695 3.715551 4.076250 3.442140 2.247317 3.747293 4.298109 2.765824 4.483742 4.198579 0.000000 2.805083 2.196548 9.192188 9.648590 4.146407 8.762770 5.049166 6.378727 5.594048 7.249880 6.558345 7.635152 2.782346 2.180131 3.466550 1.090210 3.446457 4.714813 2.181764 3.924511 5.080811 5.915316 6.447983 7.130055 7.340844 4.732596 6.352883 7.053613 6.326141 4.921714 6.943696 8.228220 7.173878 6.147178 8.251874 8.393279 4.740851 0.000000 2.532798 4.838061 9.652113 9.203294 4.527819 8.769662 6.010771 6.702411 6.728620 6.804664 6.816892 7.460750 3.968779 2.167313 3.460462 3.440474 1.093862 4.714713 3.904058 2.181980 5.910247 5.090679 7.128668 6.459067 7.346379 6.406465 6.471280 7.764417 7.789485 6.503891 5.917035 7.587519 7.601304 5.913279 8.455163 7.755278 4.118254 4.337655 0.000000 4.666203 4.683850 6.740909 7.344701 6.479620 6.380592 7.506946 8.786222 8.021849 9.582265 8.874405 9.987889 5.128777 3.414711 2.182731 2.153865 3.905539 2.753963 1.095575 3.433493 2.750833 4.079140 4.042346 5.049424 5.016475 7.205339 8.666928 9.505331 8.776725 7.283656 9.146278 10.544364 9.430588 8.332973 10.669792 10.661180 6.903996 2.487616 4.999106 0.000000 4.525719 6.384638 7.349278 6.743371 6.746649 6.384464 8.201443 9.036903 8.872177 9.264215 9.089912 9.874141 5.876022 3.426148 2.188330 3.929159 2.157789 2.759463 3.434912 1.095250 4.084968 2.754531 5.054902 4.045872 5.020972 8.415543 8.762914 10.057182 9.904832 8.458090 8.407078 10.064138 9.784874 8.185527 10.846585 10.185807 6.507332 5.019318 2.499502 4.351427 0.000000 6.361337 6.681206 4.832041 5.768311 8.310637 4.650877 9.408904 10.554051 10.091326 11.366617 10.925745 11.934724 7.014429 5.018308 2.749772 4.039425 5.034247 2.184163 2.747117 4.073811 1.094555 3.439810 2.159388 3.922777 3.415359 9.076076 10.267007 11.301091 10.853182 9.428226 10.854540 12.253888 11.551179 10.340314 12.649771 12.587179 8.621927 4.534229 6.049002 2.242614 4.589820 0.000000 6.285945 7.782993 5.768118 4.831181 8.524835 4.650528 9.925238 10.929142 10.396560 11.167148 10.632985 11.598458 7.509118 5.030186 2.750749 5.054423 4.041781 2.184350 4.072942 2.747041 3.439999 1.094631 3.922847 2.159302 3.415310 10.082950 10.757886 11.913178 11.409322 9.805993 10.344427 12.039843 11.180061 9.715732 12.556385 11.892035 8.399428 6.060696 4.550809 4.584023 2.244619 4.350741 0.000000 8.749753 9.159371 2.434508 3.976681 10.776593 2.692407 11.903562 13.049469 12.537895 13.817086 13.322297 14.364960 9.484804 7.362310 4.720503 6.465775 7.130030 3.468090 5.094873 5.918878 2.187898 3.921385 1.093057 3.446104 2.169380 11.582818 12.749833 13.810168 13.308778 11.830769 13.255256 14.702036 13.902150 12.685579 15.107593 14.971487 11.038115 6.984411 8.058716 4.555731 6.071541 2.511977 5.015529 0.000000 8.694801 9.994445 3.975756 2.433201 10.942561 2.691550 12.316474 13.351389 12.792334 13.652459 13.092850 14.091975 9.857367 7.370439 4.721132 7.146156 6.465309 3.468225 5.918630 5.094558 3.921376 2.188187 3.445953 1.093062 2.169109 12.386754 13.140391 14.312318 13.773358 12.144838 12.839370 14.520592 13.609052 12.192222 15.034578 14.398462 10.863821 8.062916 7.000599 6.065990 4.558444 5.015456 2.512147 4.331731 0.000000 C19H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:12,10,11,8,9,21,22,19,20,23,24,16,17,18,15,7,25,14,13,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:45OO1O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s8;s9;s10s11;s1s2s5;s1;;s14;s14;s15;s15s16;s15s17;s18;s18;s21;s22;s6s23s24;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0681456 0.0518064 0.0507316 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= 18145 NPrTT= 93250 LenC2= 12892 LenP2D= 40115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.31618022524 -1144.37921394625 -0.063033721006 -1141.79815902119 2.581054925063 -1144.63382178178 -2.835662760591 -1144.76650966965 -0.132687887869 -1144.64641175394 0.120097915700 -1144.88632490405 -0.239913150107 -1144.88776801811 -0.001443114054 -1144.91185434784 -0.024086329738 -1144.91699963611 -0.005145288271 -1144.91716380759 -0.000164171474 -1144.91719137763 -0.000027570040 -1144.91722077929 -0.000029401662 -1144.91721274668 0.000008032611 -1144.91722787801 -0.000015131329 -1144.91722613607 0.000001741937 -1144.91722769082 -0.000001554745 -1144.91723045964 -0.000002768825 -1144.91723049023 -0.000000030590 -1144.91723049159 -0.000000001360 -1144.91723049175 -0.000000000156 -1144.91723049173 0.000000000015 -1144.91723049 22 1.139410480489e+03 -6.531804581781e+03 2.316356529652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 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= 590000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.54D+03 3.16D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.92D+02 8.10D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.60D+00 1.39D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.85D-03 4.87D-03. 96 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.38D-07 4.72D-05. 18 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.16D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.51D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.459 2.713 211.890 -11.076 0.439 131.465 818.050 9.541 512.049 -30.475 6.774 213.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5657.500S Mon Oct 9 10:38:33 2017 -18.82500 -18.79289 -18.79286 -18.76177 -14.20393 -14.04225 -10.06215 -9.98824 -9.97193 -9.95353 -9.94759 -9.93666 -9.93649 -9.93398 -9.93174 -9.93141 -9.92659 -9.92465 -9.92384 -9.91832 -9.91177 -9.90979 -9.90293 -9.90194 -9.90137 -1.10133 -1.02482 -0.95240 -0.94579 -0.87099 -0.81940 -0.79665 -0.76228 -0.74773 -0.70703 -0.70435 -0.69529 -0.68396 -0.68253 -0.64183 -0.60284 -0.58710 -0.56590 -0.56437 -0.55996 -0.55179 -0.53537 -0.51741 -0.50445 -0.49742 -0.47019 -0.46159 -0.45518 -0.44484 -0.43915 -0.43172 -0.42416 -0.42228 -0.41442 -0.41178 -0.40664 -0.40347 -0.40107 -0.39724 -0.39168 -0.38420 -0.36449 -0.35663 -0.34902 -0.34645 -0.34588 -0.34349 -0.34322 -0.33618 -0.32621 -0.31684 -0.31367 -0.30646 -0.29078 -0.28072 -0.27555 -0.26326 -0.26270 -0.25334 -0.25047 -0.24539 -0.24222 -0.23395 -0.23149 -0.21133 -0.13355 -0.07084 -0.06501 -0.05354 -0.02848 -0.00790 0.03887 0.04786 0.06042 0.06994 0.07941 0.08708 0.09197 0.09707 0.09853 0.09929 0.10102 0.10860 0.11433 0.11691 0.12969 0.13485 0.14319 0.14417 0.14596 0.15171 0.15827 0.16534 0.16934 0.16977 0.17084 0.17289 0.17723 0.18099 0.18850 0.19100 0.19405 0.19670 0.20028 0.20391 0.21508 0.21763 0.21883 0.22118 0.22875 0.23286 0.24829 0.25423 0.25948 0.26649 0.27201 0.28175 0.28398 0.28766 0.29172 0.29853 0.30747 0.30917 0.31250 0.31439 0.31674 0.32044 0.32681 0.32768 0.33203 0.34022 0.34375 0.35045 0.35551 0.35616 0.36285 0.36627 0.37158 0.37455 0.37722 0.38188 0.38876 0.39369 0.39949 0.40464 0.41082 0.41882 0.42353 0.43444 0.43662 0.43807 0.44924 0.45354 0.46048 0.46635 0.47162 0.47302 0.47619 0.47752 0.49640 0.50138 0.51438 0.52013 0.53684 0.54593 0.55767 0.56430 0.57175 0.59022 0.59549 0.60606 0.61309 0.61879 0.62215 0.62885 0.63926 0.64407 0.67265 0.68170 0.69347 0.69744 0.70908 0.72688 0.73085 0.75384 0.76379 0.77429 0.78429 0.79308 0.80215 0.82643 0.83229 0.86349 0.87851 0.88015 0.89238 0.90099 0.90415 0.91857 0.92099 0.93852 0.94751 0.95695 0.96222 0.97215 1.01212 1.01806 1.02911 1.03355 1.04148 1.04622 1.05716 1.06902 1.09449 1.09819 1.11250 1.13523 1.14548 1.16827 1.17076 1.18379 1.18765 1.20061 1.21340 1.23057 1.26659 1.29562 1.31627 1.33755 1.35348 1.38049 1.38783 1.43209 1.44241 1.44707 1.50847 1.54719 1.70383 1.71327 1.74636 22.24014 22.36555 22.40670 22.45545 22.51438 22.54992 22.56076 22.57511 22.58046 22.59148 22.60110 22.64419 22.65565 22.66635 22.69535 22.69593 22.70538 22.74915 22.77527 31.34925 31.49033 41.45538 41.51085 41.53070 41.56027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.333516 -0.268054 -0.214618 -0.215221 -0.396114 0.023751 -0.053837 -0.446951 -0.417479 -0.411749 -0.401684 -0.377760 0.257050 0.370510 0.356607 -0.331192 -0.425395 0.364646 -0.374397 -0.362329 -0.363528 -0.366095 -0.377523 -0.376417 0.378829 0.254242 0.220618 0.206176 0.199131 0.236973 0.182727 0.213936 0.208944 0.202487 0.196163 0.206257 0.327797 0.307616 0.255555 0.239001 0.240566 0.248836 0.246371 0.284757 0.284311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.333516 -0.268054 -0.214618 -0.215221 -0.068317 0.023751 0.200405 -0.020157 0.018625 -0.015085 0.009747 0.024660 0.257050 0.370510 0.356607 -0.023576 -0.169840 0.364646 -0.135397 -0.121763 -0.114692 -0.119723 -0.092766 -0.092106 0.378829 0.00000 3.94573576e+00 7.97939118e-01 -4.00456786e-01 4.93458539e+02 2.71254500e+00 2.11890200e+02 -1.10764977e+01 4.39384157e-01 1.31465420e+02 -3.6705 -0.6475 -0.0006 0.0007 0.0016 5.6127 12.9208 18.5963 32.4524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1630 18.2720 32.4410 34.7879 50.2636 54.4677 63.0803 81.9475 92.8025 112.2484 149.1444 166.6661 197.3616 214.9386 242.0443 253.2817 263.9699 322.3842 333.2326 360.3701 376.8462 399.9115 410.2898 413.7452 423.9407 462.2163 467.8068 483.5047 489.2635 516.2959 544.1635 565.3073 609.2827 616.3509 628.4253 636.7459 669.1607 687.6461 702.0839 704.7286 722.6721 748.3365 769.5276 775.9682 796.4437 813.9240 830.2876 834.6668 844.8355 846.8231 861.9377 871.6751 874.5720 917.2714 934.2629 958.2381 981.3655 986.2848 990.8648 992.4355 1001.9046 1005.6563 1013.1817 1024.9290 1047.7199 1055.2674 1089.6686 1096.5624 1115.0804 1115.8414 1122.9439 1147.5503 1154.5494 1160.0896 1182.9087 1187.6343 1221.3320 1227.8075 1244.9236 1259.5495 1274.5251 1293.9525 1299.6564 1302.5966 1306.1355 1327.8615 1331.4835 1337.0085 1339.6793 1351.5644 1355.6529 1363.6023 1368.4932 1389.8845 1423.1530 1426.9267 1453.4779 1458.4550 1462.8594 1468.7614 1472.5558 1475.3270 1484.8455 1511.8312 1568.0487 1588.6056 1605.4745 1618.5094 1689.4233 2951.6077 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