Gaussian 09 GINC-KIMIK2064 CBGUSER 000014761 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2557999999998 0 1 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14080.inp" -scrdir="/scratch/" chk=000014761.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000014761 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 2 3 4 8 46 6 13 14 15 8 16 10 19 20 21 9 11 12 12 18 17 22 23 24 25 26 27 28 29 30 31 32 17 33 44 22 43 34 35 36 37 38 39 40 41 42 45 1.6305 1.4504 1.4498 1.7634 0.9853 1.4951 1.5589 1.559 1.5634 1.3951 1.3917 1.4917 1.5601 1.5602 1.5647 1.4044 1.4153 1.4044 1.3951 1.3918 1.4044 1.4043 1.0788 1.0984 1.0971 1.0969 1.1039 1.0994 1.0947 1.0987 1.1028 1.0984 1.3952 1.0827 1.0882 1.3951 1.0842 1.0971 1.0953 1.0964 1.0963 1.0958 1.0962 1.0966 1.0962 1.0954 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 6 6 6 13 13 14 5 5 8 10 10 10 19 19 20 1 1 6 8 8 11 7 7 12 9 9 17 9 9 10 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 17 11 11 16 10 10 22 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 11 11 18 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 3 4 8 4 8 8 46 13 14 15 14 15 15 8 16 16 19 20 21 20 21 21 6 9 9 11 12 12 12 18 18 17 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 16 44 44 22 43 43 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 45 45 107.4442 108.5694 104.6372 121.3638 107.3412 106.2942 116.316 111.1349 111.1455 115.2903 107.675 105.5594 105.555 121.8491 118.0956 120.0552 111.2559 111.2578 115.3943 107.5541 105.4362 105.4255 117.6526 121.6743 120.6731 119.2768 121.4502 119.273 120.0094 119.9463 120.0443 119.2728 119.2785 121.4487 120.6813 121.6387 117.663 109.8091 112.6988 112.7191 105.7277 106.1 109.3464 106.2138 115.9745 118.5227 100.7462 98.3369 113.2037 115.6219 107.1906 117.1597 101.7804 113.1035 98.9724 120.0387 125.1499 114.8113 120.6833 120.4312 118.8855 120.0458 122.9967 116.9404 110.9306 112.595 111.4331 105.6097 107.2605 108.7085 110.9695 111.4304 111.0285 107.8056 107.3862 108.0522 111.3528 110.8512 112.1828 107.6843 106.3895 108.1535 120.6771 120.4868 118.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 13 13 14 14 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 5 5 16 16 5 5 8 8 19 19 20 20 21 21 10 10 10 20 20 20 21 21 21 10 10 10 19 19 19 21 21 21 10 10 10 19 19 19 20 20 20 1 1 6 6 8 8 12 12 8 8 11 11 7 7 18 18 7 7 12 12 9 9 22 22 9 9 17 17 6 6 33 33 10 10 43 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 17 17 17 17 22 22 22 22 17 17 17 17 22 22 22 22 46 46 46 6 9 6 9 6 9 8 16 8 16 8 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 9 1 9 17 33 17 33 12 18 12 18 12 18 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 11 12 11 12 17 22 17 22 10 23 10 23 9 23 9 23 22 43 22 43 16 44 16 44 18 45 18 45 11 44 11 44 11 45 11 45 -65.5508 161.5206 48.339 -113.9425 66.0456 0.02 -179.9919 131.27 -48.7418 179.9514 0.0067 60.0486 -119.8961 -60.0012 120.0542 -179.2802 -61.7013 62.6616 -57.3356 60.2432 -175.3938 55.0528 172.6316 -63.0054 97.7107 -151.3324 -11.5515 -24.2273 86.7297 -133.4894 -136.6187 -25.6617 114.1192 150.1706 -97.1618 12.8494 -86.7693 25.8983 135.9094 27.1002 139.7679 -110.221 0.0304 -179.9579 179.9739 -0.0144 179.9606 -0.1481 0.0149 179.9062 -150.0282 29.9973 90.0655 -89.9091 -29.975 150.0505 172.3103 -69.5766 52.8759 -65.6108 52.5023 174.9548 46.5227 164.6358 -72.9117 58.4035 178.5511 -60.9484 -63.6742 56.4734 176.9739 -175.815 -55.6674 64.8331 -173.0079 -53.1451 67.8758 -49.8185 70.0443 -168.9347 63.8083 -176.329 -55.308 -179.978 0.0255 0.0098 -179.9867 -0.0059 180.0 179.9906 -0.0034 -179.9959 -1.53 0.0076 178.4735 -179.9778 1.4969 -0.0033 -178.5286 179.9693 1.519 -0.0052 -178.4556 0.0066 -179.9808 -179.9994 0.0132 -0.0049 179.6704 -179.9989 -0.3235 -0.0112 179.9765 -179.9132 0.0744 0.0093 -179.6713 178.5515 -1.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84788 LenC2= 15080 LenP2D= 47071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.44D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00219 0.00235 0.00243 0.00287 0.00322 0.00418 0.00572 0.00677 0.01368 0.01631 0.01818 0.01868 0.01993 0.02005 0.02050 0.02092 0.02100 0.02104 0.02130 0.02146 0.02177 0.02253 0.03167 0.04808 0.04925 0.05093 0.05142 0.05245 0.05310 0.05339 0.05360 0.05394 0.05513 0.05549 0.05550 0.05597 0.05626 0.05666 0.05771 0.05935 0.06829 0.07710 0.08126 0.10687 0.12372 0.14128 0.14587 0.14688 0.15303 0.15562 0.15688 0.15890 0.15929 0.15964 0.15991 0.15998 0.16000 0.16001 0.16005 0.16006 0.16014 0.16023 0.16039 0.16048 0.16077 0.16108 0.16167 0.16353 0.16403 0.16520 0.16939 0.17065 0.17620 0.18595 0.22361 0.22660 0.23540 0.23666 0.24161 0.24791 0.25638 0.26373 0.26563 0.26667 0.26980 0.27071 0.27217 0.27559 0.28452 0.29477 0.32455 0.33336 0.33580 0.33735 0.33837 0.33866 0.33940 0.34015 0.34059 0.34070 0.34090 0.34094 0.34103 0.34114 0.34147 0.34181 0.34217 0.34306 0.34938 0.35027 0.35169 0.35492 0.35789 0.36396 0.37486 0.37731 0.41778 0.42474 0.44129 0.45032 0.45163 0.45781 0.45909 0.46352 0.49371 0.50073 0.50626 0.63380 0.71972 0.92854 1.40233 RFO step: Lambda=-4.45249160D-07. 1 2 3 0.00224766 0.00000254 0.00000000 0.00000184 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.55026 3.06916 3.05374 3.67664 1.89631 2.95509 2.95016 2.94936 2.94912 2.66753 2.72815 2.91973 2.94743 2.94631 2.92922 2.73597 2.73968 2.71458 2.64424 2.71700 2.68987 2.70585 2.05585 2.08688 2.08842 2.08900 2.08970 2.09068 2.07835 2.08897 2.08877 2.07673 2.62364 2.05993 2.07130 2.62565 2.06979 2.09009 2.08805 2.08835 2.08822 2.08979 2.08847 2.08867 2.08860 2.08892 2.07157 1.77066 1.89711 1.70324 2.04842 2.06537 1.92766 1.79371 1.94228 1.92440 1.94122 1.85932 1.83986 1.95377 2.25744 2.04128 1.98413 1.90071 1.90742 1.96412 1.90912 1.88954 1.89236 2.13533 1.95266 2.19519 2.03196 2.19622 2.05483 2.13270 2.08033 2.07016 2.07576 2.08277 2.12463 2.13717 2.08315 2.06283 1.88264 1.97015 1.96072 1.86255 1.87997 1.90298 1.92631 1.90649 1.95338 1.88475 1.90662 1.88459 1.89978 1.93257 1.98281 1.88331 1.85576 1.90562 2.15773 2.05795 2.06749 2.11506 2.07724 2.09053 2.10886 2.09003 2.08425 1.91819 1.95500 1.93280 1.88129 1.88999 1.88457 1.95545 1.91780 1.93431 1.88083 1.88435 1.88901 1.90776 1.95064 1.95433 1.88153 1.87931 1.88752 2.11206 2.06584 2.10526 0.38973 -1.77990 2.50219 -2.25790 0.88823 -0.38304 2.76309 2.04864 -1.08841 -2.86765 0.24400 1.35624 -1.81529 -0.82186 2.28979 3.03956 -1.19025 0.97026 -1.14543 0.90794 3.06845 0.93308 2.98645 -1.13622 1.00495 3.07462 -1.12248 -1.10473 0.96494 3.05103 -3.10734 -1.03767 1.04842 -3.00527 -0.93774 1.21400 -0.89809 1.16943 -2.96202 1.11642 -3.09925 -0.94751 -0.14231 2.99409 3.02842 -0.11836 -3.07988 0.05445 0.03643 -3.11243 -2.08659 1.05346 2.11198 -1.03116 0.00863 -3.13451 -3.11866 -1.02786 1.07707 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0.00014 0.00054 0.00042 0.00073 0.00060 0.00048 0.00079 0.00036 0.00024 0.00055 0.00002 -0.00023 -0.00028 -0.00053 0.00015 0.00019 0.00041 0.00045 -0.00063 -0.00043 -0.00061 -0.00041 -0.00053 -0.00033 0.00077 0.00077 0.00079 0.00062 0.00063 0.00065 0.00061 0.00062 0.00064 0.00050 0.00047 0.00046 0.00048 0.00044 0.00043 0.00049 0.00046 0.00045 -0.00164 -0.00168 -0.00165 -0.00148 -0.00151 -0.00148 -0.00147 -0.00150 -0.00147 0.00013 0.00002 0.00036 0.00024 -0.00003 -0.00014 0.00008 -0.00003 0.00008 0.00009 -0.00004 -0.00003 0.00024 0.00024 0.00005 0.00004 -0.00017 -0.00034 0.00002 -0.00015 -0.00006 -0.00013 0.00005 -0.00002 0.00010 0.00016 -0.00002 0.00005 -0.00014 -0.00007 -0.00018 -0.00011 -0.00009 -0.00015 0.00008 0.00002 -0.00056 -0.00005 -0.00009 0.00086 -0.00008 0.00005 -0.00016 -0.00004 0.00014 -0.00007 0.00008 0.00009 -0.00008 0.00000 0.00005 -0.00003 0.00008 0.00001 0.00003 0.00000 0.00002 0.00008 -0.00001 0.00002 -0.00003 0.00003 0.00019 -0.00003 -0.00004 0.00004 0.00013 0.00008 0.00003 0.00003 0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00010 0.00022 -0.00039 -0.00019 0.00038 0.00003 0.00078 0.00007 0.00008 -0.00040 -0.00001 0.00022 0.00008 0.00000 -0.00012 0.00010 0.00006 -0.00008 -0.00008 -0.00001 0.00012 -0.00001 -0.00002 -0.00005 0.00007 -0.00013 0.00017 -0.00004 -0.00013 0.00005 0.00008 0.00010 0.00003 -0.00013 -0.00002 -0.00003 0.00005 0.00017 0.00014 -0.00013 -0.00006 0.00001 -0.00013 0.00001 -0.00022 0.00019 0.00013 0.00005 -0.00017 0.00010 0.00008 -0.00018 -0.00001 0.00006 -0.00005 -0.00013 0.00007 0.00006 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00003 0.00008 -0.00010 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00003 0.00006 -0.00005 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00098 -0.00080 -0.00073 0.00117 0.00160 0.00093 0.00136 0.00109 0.00152 -0.00027 -0.00127 -0.00034 -0.00135 -0.00022 -0.00122 0.00059 0.00071 0.00054 0.00071 0.00083 0.00066 0.00090 0.00102 0.00086 0.00077 0.00081 0.00056 0.00066 0.00069 0.00045 0.00037 0.00040 0.00016 0.00076 0.00086 0.00072 0.00075 0.00085 0.00071 0.00090 0.00100 0.00086 -0.00046 -0.00095 0.00052 0.00003 0.00078 0.00058 -0.00007 -0.00027 -0.00147 -0.00149 -0.00144 -0.00146 -0.00132 -0.00134 0.00010 0.00001 0.00008 0.00003 -0.00006 0.00002 0.00008 0.00000 0.00007 0.00046 0.00040 0.00042 0.00044 0.00038 0.00040 0.00031 0.00025 0.00027 -0.00064 -0.00073 -0.00068 -0.00054 -0.00062 -0.00058 -0.00049 -0.00057 -0.00053 -0.00046 -0.00015 -0.00001 0.00030 0.00001 0.00013 -0.00027 -0.00015 -0.00026 -0.00012 0.00006 0.00019 0.00010 -0.00003 0.00012 -0.00001 -0.00019 -0.00024 -0.00021 -0.00025 -0.00004 0.00025 -0.00016 0.00012 0.00007 0.00005 0.00019 0.00018 0.00007 -0.00022 0.00027 -0.00002 0.00011 0.00013 0.00016 0.00017 -0.00027 0.00007 -0.00022 0.00024 -0.00006 0.00026 -0.00026 0.00002 0.00008 -0.00004 0.00009 0.00016 -0.00019 0.00007 0.00005 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00010 -0.00003 0.00003 -0.00002 0.00003 0.00010 0.00001 -0.00008 0.00009 0.00007 0.00006 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00044 0.00061 -0.00072 -0.00046 0.00074 0.00016 0.00030 0.00022 0.00027 -0.00056 -0.00020 0.00014 0.00014 -0.00003 -0.00005 0.00006 0.00016 -0.00026 0.00001 0.00001 0.00010 -0.00002 0.00002 -0.00008 0.00005 -0.00016 0.00025 -0.00010 -0.00008 -0.00004 0.00012 0.00013 0.00011 -0.00023 -0.00002 0.00007 -0.00005 0.00007 0.00008 0.00004 -0.00008 -0.00005 -0.00008 -0.00022 -0.00030 0.00027 0.00013 0.00020 -0.00007 0.00004 0.00005 -0.00011 -0.00007 -0.00009 0.00017 -0.00014 0.00019 -0.00005 0.00001 0.00000 -0.00002 -0.00010 -0.00002 0.00012 0.00006 0.00008 0.00008 -0.00013 -0.00008 -0.00002 -0.00008 -0.00003 -0.00004 -0.00002 0.00013 0.00005 0.00000 0.00003 0.00004 -0.00011 0.00001 0.00002 -0.00002 -0.00010 0.00012 -0.00093 -0.00045 -0.00050 0.00092 0.00157 0.00020 0.00084 0.00053 0.00117 -0.00058 -0.00127 -0.00064 -0.00134 -0.00062 -0.00131 0.00057 0.00057 0.00056 0.00090 0.00090 0.00089 0.00103 0.00103 0.00102 0.00100 0.00084 0.00072 0.00070 0.00054 0.00042 0.00058 0.00042 0.00030 0.00131 0.00128 0.00145 0.00135 0.00133 0.00150 0.00127 0.00124 0.00141 -0.00044 -0.00118 0.00024 -0.00050 0.00093 0.00077 0.00035 0.00018 -0.00210 -0.00192 -0.00205 -0.00187 -0.00186 -0.00168 0.00086 0.00079 0.00088 0.00065 0.00057 0.00066 0.00069 0.00062 0.00071 0.00097 0.00087 0.00088 0.00092 0.00083 0.00084 0.00081 0.00071 0.00072 -0.00229 -0.00240 -0.00233 -0.00202 -0.00213 -0.00206 -0.00196 -0.00207 -0.00200 -0.00032 -0.00013 0.00035 0.00054 -0.00002 -0.00001 -0.00019 -0.00018 -0.00018 -0.00004 0.00002 0.00016 0.00034 0.00021 0.00016 0.00003 -0.00036 -0.00058 -0.00019 -0.00041 -0.00010 0.00012 -0.00011 0.00011 0.00016 0.00021 0.00017 0.00022 -0.00007 -0.00029 0.00009 -0.00013 0.00002 -0.00003 0.00024 0.00019 3.54999 3.06923 3.05352 3.67688 1.89625 2.95535 2.94991 2.94938 2.94921 2.66749 2.72824 2.91988 2.94724 2.94638 2.92926 2.73599 2.73969 2.71460 2.64426 2.71702 2.68986 2.70594 2.05582 2.08691 2.08840 2.08903 2.08980 2.09068 2.07827 2.08906 2.08883 2.07680 2.62368 2.05993 2.07131 2.62563 2.06977 2.09012 2.08809 2.08838 2.08823 2.08981 2.08845 2.08869 2.08863 2.08893 2.07158 1.77022 1.89772 1.70253 2.04795 2.06611 1.92782 1.79401 1.94250 1.92467 1.94066 1.85911 1.84000 1.95392 2.25742 2.04123 1.98418 1.90086 1.90716 1.96413 1.90913 1.88964 1.89234 2.13535 1.95258 2.19524 2.03180 2.19647 2.05473 2.13262 2.08029 2.07028 2.07589 2.08288 2.12439 2.13715 2.08322 2.06278 1.88271 1.97023 1.96076 1.86247 1.87992 1.90290 1.92608 1.90619 1.95365 1.88488 1.90681 1.88451 1.89982 1.93262 1.98270 1.88325 1.85567 1.90578 2.15759 2.05813 2.06744 2.11507 2.07725 2.09051 2.10876 2.09001 2.08437 1.91825 1.95508 1.93288 1.88116 1.88990 1.88455 1.95537 1.91777 1.93427 1.88081 1.88448 1.88906 1.90776 1.95067 1.95438 1.88142 1.87932 1.88754 2.11203 2.06575 2.10538 0.38880 -1.78035 2.50169 -2.25697 0.88980 -0.38284 2.76393 2.04917 -1.08724 -2.86823 0.24273 1.35560 -1.81663 -0.82248 2.28848 3.04013 -1.18969 0.97082 -1.14454 0.90883 3.06934 0.93411 2.98748 -1.13520 1.00595 3.07546 -1.12176 -1.10403 0.96548 3.05145 -3.10675 -1.03725 1.04872 -3.00396 -0.93646 1.21545 -0.89674 1.17076 -2.96051 1.11768 -3.09801 -0.94609 -0.14275 2.99291 3.02866 -0.11886 -3.07895 0.05522 0.03678 -3.11225 -2.08868 1.05155 2.10992 -1.03303 0.00677 -3.13619 -3.11779 -1.02708 1.07795 -1.03444 1.05628 -3.12189 1.02447 3.11519 -1.06297 1.03936 3.12950 -1.06673 -1.04010 1.05004 3.13700 -3.09732 -1.00718 1.07978 -3.13439 -1.05311 1.06781 -1.03247 1.04881 -3.11345 1.03713 3.11841 -1.04385 -3.03303 0.13005 0.11395 -3.00614 -0.02238 3.12635 3.09953 -0.03492 -3.13539 0.01558 0.02795 -3.10427 3.13693 -0.01392 -0.00330 3.12902 3.12802 -0.00420 -0.01489 3.13607 -0.05092 3.11944 3.08336 -0.02947 0.01826 -3.13116 -3.11599 0.01778 0.04466 -3.12592 -3.08947 0.02314 0.00721 -3.12638 3.13946 0.00588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000030 0.008999 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.759358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 2 3 4 8 46 6 13 14 15 8 16 10 19 20 21 9 11 12 12 18 17 22 23 24 25 26 27 28 29 30 31 32 17 33 44 22 43 34 35 36 37 38 39 40 41 42 45 1.8787 1.6241 1.616 1.9456 1.0035 1.5638 1.5612 1.5607 1.5606 1.4116 1.4437 1.5451 1.5597 1.5591 1.5501 1.4478 1.4498 1.4365 1.3993 1.4378 1.4234 1.4319 1.0879 1.1043 1.1051 1.1055 1.1058 1.1063 1.0998 1.1054 1.1053 1.099 1.3884 1.0901 1.0961 1.3894 1.0953 1.106 1.105 1.1051 1.105 1.1059 1.1052 1.1053 1.1052 1.1054 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 6 6 6 13 13 14 5 5 8 10 10 10 19 19 20 1 1 6 8 8 11 7 7 12 9 9 17 9 9 10 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 17 11 11 16 10 10 22 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 11 11 18 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 3 4 8 4 8 8 46 13 14 15 14 15 15 8 16 16 19 20 21 20 21 21 6 9 9 11 12 12 12 18 18 17 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 16 44 44 22 43 43 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 45 45 101.4511 108.6965 97.5886 117.3657 118.3367 110.4469 102.7721 111.2843 110.2603 111.2235 106.531 105.416 111.943 129.3419 116.9567 113.682 108.9026 109.2872 112.5356 109.3843 108.2627 108.4244 122.3455 111.8789 125.775 116.4225 125.8339 117.7329 122.1945 119.1941 118.6113 118.9325 119.3341 121.7321 122.4509 119.3558 118.1913 107.8671 112.8813 112.341 106.7161 107.7142 109.0328 110.3692 109.2338 111.9203 107.9883 109.2411 107.9788 108.8494 110.7279 113.6068 107.9059 106.3273 109.1839 123.6286 117.9117 118.4584 121.184 119.0174 119.7786 120.8288 119.7501 119.4189 109.9044 112.0131 110.7412 107.7899 108.2883 107.9782 112.0388 109.8817 110.828 107.7634 107.9651 108.2324 109.3067 111.7635 111.9749 107.8036 107.6765 108.147 121.012 118.3642 120.6223 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 13 13 14 14 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 5 5 16 16 5 5 8 8 19 19 20 20 21 21 10 10 10 20 20 20 21 21 21 10 10 10 19 19 19 21 21 21 10 10 10 19 19 19 20 20 20 1 1 6 6 8 8 12 12 8 8 11 11 7 7 18 18 7 7 12 12 9 9 22 22 9 9 17 17 6 6 33 33 10 10 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 17 17 17 17 22 22 22 22 17 17 17 17 22 22 22 46 46 46 6 9 6 9 6 9 8 16 8 16 8 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 9 1 9 17 33 17 33 12 18 12 18 12 18 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 11 12 11 12 17 22 17 22 10 23 10 23 9 23 9 23 22 43 22 43 16 44 16 44 18 45 18 45 11 44 11 44 11 45 11 22.3299 -101.9809 143.3647 -129.3679 50.8921 -21.9465 158.3135 117.3784 -62.3616 -164.3042 13.9804 77.7069 -104.0085 -47.0893 131.1953 174.1541 -68.1965 55.592 -65.6286 52.0209 175.8094 53.4617 171.1111 -65.1004 57.5793 176.1627 -64.3132 -63.2962 55.2871 174.8112 -178.0372 -59.4538 60.0702 -172.1892 -53.7288 69.5568 -51.457 67.0034 -169.711 63.9659 -177.5737 -54.2881 -8.1539 171.5488 173.5157 -6.7816 -176.4641 3.1196 2.0873 -178.329 -119.5526 60.359 121.0073 -59.0811 0.4943 -179.5941 -178.6859 -58.8923 61.7116 -59.3063 60.4873 -178.9088 58.6583 178.4519 -60.9442 59.4958 179.2574 -61.1693 -59.6462 60.1154 179.6888 -177.5096 -57.7479 61.8254 -179.4565 -60.2012 61.3144 -59.0404 60.2148 -178.2696 59.5354 178.7906 -59.6938 -173.7615 7.4591 6.5092 -172.2702 -1.2807 179.1275 177.6013 -1.9904 -179.6344 0.8946 1.6005 -177.8705 179.7134 -0.8097 -0.1987 179.2782 179.2431 -0.2076 -0.8422 179.7072 -2.9118 178.7239 176.6698 -1.6946 1.0371 -179.4145 -178.5428 1.0056 2.563 -179.085 -177.0186 1.3334 0.4114 -179.1268 179.8639 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630528 0.000000 1.450385 2.485985 0.000000 1.449805 2.503232 2.528719 0.000000 3.016580 4.043472 2.375531 4.144948 0.000000 2.709111 3.683329 2.847039 3.697449 1.495052 0.000000 5.308919 5.108340 6.756649 4.771589 7.476738 6.202668 0.000000 1.763370 2.687233 2.595710 2.577981 2.526407 1.395104 4.950442 0.000000 2.771773 3.297124 3.906162 3.102500 3.814810 2.432659 3.796575 1.404437 0.000000 4.469623 4.488616 5.863416 4.189485 6.224067 4.865286 1.491655 3.723817 2.432685 0.000000 4.076358 4.587452 5.025010 4.451910 4.302983 2.808458 4.300138 2.432999 1.415272 2.808483 0.000000 3.078030 3.245946 4.468711 2.932624 4.976499 3.723780 2.500558 2.450095 1.404391 1.395066 2.432912 0.000000 4.571292 5.523212 3.859066 5.657805 1.558878 2.519116 8.721766 3.842820 4.942869 7.371475 5.051111 6.239832 0.000000 3.018064 3.481746 2.132020 4.392935 1.558954 2.519340 7.782153 3.098727 4.403529 6.659343 5.090530 5.360869 2.517171 0.000000 3.082889 4.447388 2.150625 3.827815 1.563405 2.583890 7.880612 3.183132 4.496768 6.758537 5.180896 5.456428 2.486324 2.486311 0.000000 4.015542 4.855013 4.234569 4.867840 2.476219 1.391675 6.517964 2.414094 2.808565 5.060535 2.432785 4.212884 2.721957 3.572134 3.631349 0.000000 4.551209 5.221924 5.140797 5.170362 3.767128 2.413937 5.704449 2.788785 2.432909 4.212801 1.404390 3.712107 4.110783 4.738617 4.814339 1.395155 0.000000 5.363124 5.491099 6.648774 5.251354 6.529612 5.060407 2.496955 4.212864 2.808499 1.391783 2.432650 2.414021 7.443257 7.124639 7.224169 4.865378 3.723753 0.000000 6.680924 6.305990 8.114417 6.280411 8.660225 7.313142 1.560054 6.159800 4.898771 2.519143 5.077997 3.769102 9.806213 8.923841 9.223476 7.432498 6.439451 2.846869 0.000000 5.881393 5.986555 7.295417 4.999979 8.105529 6.882501 1.560151 5.641498 4.573438 2.519252 5.078073 3.341819 9.359417 8.583135 8.250419 7.222192 6.436085 3.337185 2.517143 0.000000 5.053913 4.497930 6.471684 4.517912 7.616944 6.529572 1.564723 5.175855 4.322863 2.583653 5.168807 2.946351 8.997600 7.639692 7.956715 7.108606 6.527737 3.817266 2.486278 2.486177 0.000000 5.203682 5.530189 6.297554 5.356076 5.707328 4.212733 3.779904 3.712186 2.432942 2.414096 1.404346 2.788781 6.408283 6.449054 6.543555 3.723818 2.449996 1.395130 4.210759 4.556987 4.950110 0.000000 2.658264 2.656722 4.108614 2.281171 5.134370 4.106407 2.663414 2.717622 2.173821 2.123056 3.423791 1.078770 6.544528 5.323383 5.424753 4.872750 4.601354 3.374631 4.080986 3.381128 2.545766 3.866684 0.000000 5.105020 6.029038 4.119716 6.200446 2.190266 3.463593 9.627987 4.687681 5.892723 8.324548 6.110103 7.129555 1.098446 2.720060 2.660453 3.815922 5.207240 8.477235 10.760322 10.242253 9.798105 7.481354 7.324466 0.000000 5.069615 5.771401 4.489655 6.265838 2.225660 2.826246 8.873979 4.161602 5.110892 7.486362 5.039031 6.443619 1.097074 2.787131 3.476182 2.696227 3.985168 7.438266 9.824739 9.655778 9.174094 6.331020 6.837511 1.750276 0.000000 5.071180 6.204133 4.486805 5.961804 2.225794 2.833867 8.883246 4.168254 5.120544 7.496655 5.051997 6.452202 1.096921 3.501050 2.770880 2.710103 3.999967 7.450764 9.966669 9.391351 9.317844 6.344760 6.850285 1.754451 1.790009 0.000000 4.028158 4.287451 3.233041 5.433085 2.147069 3.042322 8.460700 3.840229 5.017379 7.278530 5.481056 6.063463 2.436407 1.103877 3.307625 3.747204 4.933522 7.600222 9.485149 9.365684 8.363940 6.808557 6.135285 2.546470 2.305043 3.522963 0.000000 3.443029 3.902658 2.198153 4.707789 2.267263 3.463398 8.531603 3.944851 5.304515 7.498945 6.096410 6.151489 3.055260 1.099449 2.571378 4.568609 5.775126 8.069207 9.741624 9.256727 8.261185 7.458549 5.966189 2.866728 3.478621 4.016686 1.697035 0.000000 2.637370 2.630243 2.174090 4.085248 2.293134 2.666657 7.083997 2.824007 3.982170 6.043596 4.786078 4.773720 3.409611 1.094686 3.260690 3.747251 4.675993 6.592142 8.165815 8.007896 6.829568 6.056172 4.677376 3.762783 3.493006 4.350645 1.663520 1.831810 0.000000 3.512719 4.701770 2.234917 4.276498 2.266472 3.507054 8.627139 4.014066 5.383259 7.590318 6.168459 6.239550 3.017302 2.573463 1.098682 4.606326 5.829692 8.156753 9.998338 9.005902 8.538441 7.536864 6.063888 2.796400 3.969965 3.465800 3.368774 2.175825 3.414101 0.000000 4.084053 5.504863 3.248263 4.678317 2.163253 3.111814 8.563079 3.921997 5.113824 7.382701 5.581663 6.160568 2.417274 3.332519 1.102841 3.821458 5.024055 7.708761 9.887828 8.836114 8.781857 6.914609 6.239251 2.496322 3.508046 2.299556 3.944174 3.407143 4.210644 1.708249 0.000000 2.683764 4.246045 2.135161 3.041837 2.284381 2.741387 7.208760 2.924442 4.106090 6.174812 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0.16389 0.21521 1.17433 0.81390 0.74906 0.57421 0.92772 0.94767 0.75764 0.08671 0.21233 0.24957 0.51802 0.18718 0.51475 0.23766 0.51715 0.26435 0.51622 0.25820 0.52207 0.26142 0.51259 0.22073 0.52608 0.30772 0.51342 0.23716 0.52192 0.26331 0.51754 0.24463 0.52043 0.20277 0.51497 0.26266 0.51818 0.27388 0.51441 0.26059 0.51579 0.26688 0.51474 0.26762 0.51412 0.24933 0.51483 0.26587 0.51448 0.26316 0.51613 0.25407 0.52113 0.23347 0.51984 0.23090 0.52005 0.23342 0.47034 0.13232 -0.9990 4.6155 -2.4637 5.3264 -129.0319 -143.6610 -141.9013 4.4530 -2.5315 4.5437 9.1662 -5.4629 -3.7032 4.4530 -2.5315 4.5437 -58.0110 127.3843 -14.5422 -22.3807 26.0596 2.2509 -2.4395 10.6110 -4.5809 3.9746 -7153.0811 -2248.5351 -599.9473 43.5123 -4.9860 31.7140 -2.4132 -6.7669 25.4206 -1566.5134 -1369.6757 -515.8460 9.9422 -9.8390 -7.5862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878719 0.000000 1.624129 2.716418 0.000000 1.615967 2.843821 2.768028 0.000000 3.476944 4.850081 3.354210 4.523784 0.000000 2.952408 4.050167 3.515130 4.004772 1.563766 0.000000 5.342313 4.650271 6.884565 4.987706 7.822751 6.431067 0.000000 1.945596 2.877558 3.069666 2.931442 2.690114 1.411595 5.146568 0.000000 2.825049 3.096313 4.244945 3.392734 4.026274 2.545251 3.912588 1.447814 0.000000 4.472870 4.012186 6.042766 4.417752 6.491115 5.028742 1.545053 3.841165 2.485673 0.000000 4.188876 4.379751 5.474143 4.786776 4.480225 2.925459 4.408537 2.462942 1.449777 2.864005 0.000000 3.086967 2.889971 4.666397 3.177529 5.247339 3.874047 2.578547 2.568043 1.436495 1.399272 2.470556 0.000000 5.001971 6.342752 4.883720 5.932270 1.561159 2.579716 8.947982 3.939316 5.074785 7.528563 5.147350 6.409927 0.000000 3.747402 4.750446 3.070907 5.099319 1.560734 2.563505 8.438215 3.413143 4.766555 7.169280 5.305540 5.895864 2.501933 0.000000 3.364898 5.105774 3.145247 3.942192 1.560609 2.578326 8.002254 3.207433 4.547297 6.827936 5.266202 5.520085 2.483548 2.586843 0.000000 4.238362 5.042075 4.919117 5.195523 2.564440 1.443676 6.652679 2.390372 2.845509 5.133929 2.449536 4.279210 2.809761 3.510286 3.739537 0.000000 4.718907 5.175801 5.712951 5.518106 3.876933 2.496363 5.831536 2.783264 2.474806 4.287022 1.423419 3.769914 4.171496 4.752095 4.914185 1.388370 0.000000 5.414795 5.041046 6.933780 5.547714 6.757053 5.207551 2.573223 4.303994 2.859002 1.437772 2.455776 2.439662 7.555105 7.507179 7.306084 4.904289 3.762332 0.000000 6.302591 5.210710 7.735119 6.202817 8.757004 7.323636 1.559714 6.078540 4.819223 2.526120 5.123718 3.622156 9.880011 9.189780 9.121853 7.433307 6.507615 3.080964 0.000000 6.426855 6.031998 8.022566 5.812062 8.684952 7.294600 1.559118 6.103283 4.837183 2.531677 5.119683 3.637902 9.682246 9.498097 8.745790 7.395201 6.488089 3.076987 2.545149 0.000000 4.868217 4.149010 6.299983 4.267694 7.845074 6.636372 1.550074 5.247731 4.327882 2.574039 5.227782 2.895282 9.131886 8.357269 7.803406 7.170349 6.607193 3.909874 2.520061 2.522146 0.000000 5.300813 5.186290 6.698322 5.690789 5.909666 4.356860 3.858888 3.780312 2.487184 2.458709 1.431874 2.820162 6.511873 6.712275 6.645969 3.763681 2.494055 1.389436 4.375825 4.366688 5.031903 0.000000 2.594867 2.360936 4.160778 2.405209 5.399049 4.229157 2.758580 2.826490 2.186164 2.140049 3.459905 1.087909 6.713302 5.944060 5.441789 4.931096 4.652983 3.420797 3.866405 3.878315 2.448786 3.907799 0.000000 5.557866 6.991234 5.162941 6.435643 2.171328 3.516267 9.863864 4.795189 6.030237 8.488549 6.212032 7.309553 1.104329 2.745934 2.616047 3.907194 5.273573 8.595541 10.830587 10.603570 9.936868 7.589967 7.506067 0.000000 5.569984 6.664790 5.451058 6.665622 2.236122 2.933208 9.258142 4.336363 5.349087 7.784277 5.209048 6.749627 1.105144 2.707284 3.480574 2.766929 4.060838 7.663773 10.052208 10.048523 9.560479 6.517608 7.160404 1.772838 0.000000 5.350355 6.775747 5.490969 6.048636 2.229630 2.825286 8.835468 4.113460 5.065002 7.408538 4.993972 6.385584 1.105453 3.495488 2.784847 2.782072 3.990396 7.343097 9.854023 9.403644 9.108072 6.273534 6.764771 1.784507 1.800048 0.000000 4.359072 5.031630 3.851183 5.822718 2.204584 2.789623 8.585003 3.711452 4.884828 7.254794 5.190842 6.089240 2.762514 1.105821 3.544643 3.344280 4.500033 7.430858 9.188641 9.690636 8.654275 6.537851 6.281976 3.165722 2.509280 3.767155 0.000000 4.575722 5.673247 3.634035 5.810184 2.190321 3.519354 9.473587 4.426922 5.815814 8.225563 6.349565 6.928002 2.676661 1.106339 2.818060 4.403971 5.715931 8.580288 10.260243 10.507693 9.324108 7.766947 6.915402 2.456572 2.926022 3.730584 1.789542 0.000000 3.071326 3.928017 2.144986 4.506202 2.219707 2.865283 7.988812 3.253915 4.599546 6.846063 5.385294 5.527718 3.486712 1.099816 2.861475 4.029248 5.110648 7.364498 8.703770 9.141341 7.752610 6.748663 5.413382 3.729555 3.765849 4.388582 1.798337 1.784581 0.000000 4.306252 6.018503 3.760429 4.853841 2.184541 3.522855 9.096063 4.277983 5.638362 7.932815 6.303515 6.619459 2.615163 2.848796 1.105436 4.564393 5.827781 8.397532 10.213362 9.830923 8.850132 7.694910 6.507089 2.263519 3.620890 3.008355 3.839074 2.631914 3.243789 0.000000 3.724781 5.524319 3.901191 3.943321 2.208686 2.783961 7.773441 3.329412 4.457192 6.606261 5.077983 5.390215 2.778463 3.547018 1.105327 3.728986 4.761397 7.025636 9.002963 8.335049 7.650890 6.375380 5.380903 3.033662 3.833432 2.623953 4.388549 3.839164 3.863997 1.787477 0.000000 2.640078 4.429305 2.262106 3.143196 2.239825 2.949904 7.605512 3.119630 4.460694 6.573729 5.440487 5.206950 3.478057 2.843335 1.098959 4.307691 5.351021 7.253220 8.723995 8.424841 7.215973 6.779096 4.925248 3.604716 4.385401 3.844527 3.875983 3.140256 2.680105 1.764294 1.796599 0.000000 5.119421 5.996105 5.574396 6.106456 2.698158 2.178482 7.717682 3.382822 3.935224 6.189524 3.424530 5.367936 2.326109 3.582133 3.975223 1.090068 2.134987 5.857202 8.471452 8.413884 8.258767 4.625940 6.009669 3.402073 1.999689 2.272365 3.290465 4.288758 4.344663 4.587667 3.991769 4.739048 0.000000 7.083451 5.950168 8.487614 6.832407 9.728926 8.329889 2.197868 7.042290 5.825482 3.492223 6.196069 4.544743 10.892863 10.147920 10.003437 8.499155 7.591594 4.096493 1.106029 2.775597 2.742621 5.431885 4.620899 11.820513 11.103251 10.861261 10.188906 11.202047 9.605497 11.087576 9.871142 9.539677 9.546827 0.000000 6.923808 5.897595 8.377209 6.928343 9.034830 7.532496 2.223860 6.406219 5.048079 2.785942 5.034995 4.051982 10.031318 9.515071 9.525002 7.428587 6.353209 2.783075 1.104951 2.816893 3.504373 4.037580 4.540033 11.035365 10.116380 9.952768 9.414949 10.607598 9.132109 10.624233 9.366173 9.240683 8.412062 1.786335 0.000000 5.923388 4.581814 7.229291 6.046220 8.438799 7.055116 2.207901 5.811676 4.677956 2.789864 5.085770 3.572561 9.624137 8.693450 8.888942 7.240001 6.411966 3.428001 1.105108 3.516300 2.774057 4.532387 3.738284 10.551214 9.743615 9.720003 8.642883 9.761255 8.142584 9.957204 8.904070 8.448484 8.271960 1.792111 1.787727 0.000000 7.049860 6.665005 8.661230 6.576652 8.974221 7.514770 2.223719 6.441130 5.076159 2.798251 5.041669 4.075046 9.842085 9.834212 9.164289 7.400964 6.343983 2.786677 2.810344 1.105037 3.505911 4.037204 4.557632 10.817175 10.124765 9.503892 9.932779 10.866397 9.574298 10.255786 8.714908 8.959578 8.364136 3.137405 2.630704 3.835142 0.000000 7.187278 6.676519 8.743239 6.470050 9.659051 8.300511 2.196931 7.059284 5.837621 3.495976 6.192792 4.553777 10.709421 10.423432 9.654448 8.464056 7.574924 4.097236 2.781739 1.105867 2.737349 5.427448 4.624733 11.607676 11.096909 10.449861 10.640834 11.424006 9.998738 10.728700 9.258318 9.258779 9.494221 2.553080 3.157485 3.793789 1.785972 0.000000 6.149101 6.074125 7.750318 5.339229 8.305014 6.997514 2.208525 5.851936 4.704166 2.793631 5.069841 3.596974 9.265577 9.242311 8.209960 7.164451 6.368279 3.412272 3.517225 1.105170 2.785406 4.506549 3.760415 10.141146 9.729926 8.912301 9.534930 10.200675 8.927244 9.268496 7.700859 7.907657 8.161621 3.793344 3.837316 4.379449 1.787699 1.791398 0.000000 5.860508 5.061063 7.222578 5.161743 8.925876 7.738018 2.181112 6.345993 5.427556 3.519951 6.277016 3.992438 10.225480 9.410682 8.831171 8.270032 7.672269 4.737424 2.733651 2.740673 1.105274 5.961248 3.533414 11.015928 10.663940 10.194339 9.716627 10.362963 8.765253 9.860513 8.668061 8.199935 9.358063 2.490024 3.752484 3.099572 3.754036 2.490130 3.121079 0.000000 4.344748 3.309206 5.644424 3.998091 7.486976 6.344324 2.212401 4.937666 4.181564 2.854308 5.215199 2.838693 8.858236 7.807156 7.516960 6.986232 6.537535 4.221928 2.780798 3.506150 1.105242 5.201845 2.221152 9.631239 9.245610 8.967389 8.079232 8.767927 7.110883 8.538873 7.521467 6.860296 8.071498 3.102389 3.813348 2.576495 4.389543 3.760992 3.812339 1.786116 0.000000 4.479180 4.183222 5.927017 3.568208 7.437999 6.331585 2.215179 4.969693 4.207085 2.866263 5.223329 2.863245 8.714031 8.072107 7.205184 6.969010 6.535073 4.228267 3.506369 2.782594 1.105409 5.206293 2.245231 9.462266 9.253745 8.631472 8.491602 8.981006 7.495883 8.226207 6.968619 6.600623 8.040362 3.763471 4.391246 3.806091 3.819820 3.089265 2.589045 1.784805 1.790120 0.000000 6.467703 5.982823 7.995092 6.520380 7.827266 6.273103 2.763695 5.398913 3.954272 2.197659 3.443967 3.432060 8.567792 8.576401 8.381699 5.872344 4.642273 1.095286 2.925671 2.914130 4.280076 2.150628 4.323935 9.622156 8.636275 8.311881 8.457375 9.652915 8.439149 9.471138 8.063273 8.335988 6.770013 3.813413 2.296350 3.490831 2.286072 3.811740 3.464021 4.910337 4.721697 4.723316 0.000000 5.812845 6.186501 6.777129 6.589062 4.716917 3.478816 6.438063 3.878846 3.466589 4.921781 2.177417 4.645067 4.719966 5.561056 5.816263 2.154194 1.096086 4.104781 6.993467 6.971436 7.380962 2.720770 5.603437 5.814967 4.433413 4.442993 5.175725 6.466901 6.022873 6.657178 5.615532 6.348498 2.452291 8.079332 6.673224 6.953644 6.660544 8.061875 6.904581 8.408768 7.373253 7.369621 4.797350 0.000000 6.290136 6.196762 7.620761 6.730153 6.479464 4.974369 4.736826 4.639578 3.472347 3.456968 2.177931 3.916340 6.861227 7.297430 7.325548 4.095498 2.712554 2.164243 5.086085 5.067070 6.020207 1.096227 5.003963 7.960513 6.741650 6.554261 7.010916 8.324189 7.455525 8.327227 7.022508 7.580634 4.766288 6.110819 4.542968 5.286466 4.530205 6.099616 5.243033 6.892932 6.227896 6.226573 2.485851 2.477401 0.000000 2.317353 1.003482 2.545688 3.283233 5.204811 4.659023 5.481255 3.641970 4.057467 4.971362 5.323659 3.880907 6.731203 4.847300 5.390365 5.748277 6.018186 6.019913 5.946400 6.882855 4.811377 6.163319 3.260334 7.261466 7.053876 7.278184 5.169030 5.655184 3.880731 6.183023 5.949225 4.607939 6.627290 6.596742 6.688452 5.231759 7.566783 7.446866 6.933578 5.612679 3.871949 4.846692 6.937632 7.028840 7.154875 0.000000 0.4582580 0.1745979 0.1401134 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= 269 270 270 270 270 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84788 LenC2= 14888 LenP2D= 46042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.60284766901 -1321.53664156985 0.066206099162 -1322.09163304479 -0.554991474939 -1319.42830855185 2.663324492939 -1322.20255865560 -2.774250103752 -1322.39375552172 -0.191196866122 -1322.42234239178 -0.028586870057 -1322.42586490062 -0.003522508839 -1322.42660015581 -0.000735255194 -1322.42665336599 -0.000053210180 -1322.42665842787 -0.000005061873 -1322.42689354931 -0.000235121443 -1322.42690183676 -0.000008287447 -1322.42689911550 0.000002721257 -1322.42690243840 -0.000003322901 -1322.42690252299 -0.000000084589 -1322.42690252649 -0.000000003506 -1322.42690252717 -0.000000000677 -1322.42690252716 0.000000000006 -1322.42690252725 -0.000000000085 -1322.42690253 20 1.319532281319e+03 -7.381522105581e+03 2.598094020845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. -3.93017839e-01 1.81587020e+00 -9.69279224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023505943 0.082381690 -0.030002110 -0.046860396 -0.035231883 -0.075343070 0.112272490 -0.087694783 0.006371101 -0.103704326 -0.074510230 0.118692836 0.042341710 -0.014444334 -0.000156135 0.014002186 -0.019700939 0.004911688 -0.040745715 -0.025539192 -0.003465685 0.015858010 0.042913772 -0.010097736 -0.008707693 -0.019649636 0.001838505 0.005595697 -0.025364959 -0.002637066 0.000713241 0.013451967 0.000164767 -0.019511192 0.001942879 -0.003181674 0.003739673 -0.005711445 -0.003473581 0.035840040 0.037253544 -0.047232076 0.018607701 0.035144207 0.045221747 -0.025933650 0.034967995 -0.000012720 0.016083754 0.003722785 -0.000477217 0.010515434 0.035690583 0.003415014 -0.000133909 -0.000577456 0.001690499 0.005557799 0.006722474 0.001443008 0.008901203 0.006655812 0.000227163 -0.020642463 0.003456610 0.000456676 0.002749341 -0.006700927 0.001389015 0.002840025 -0.005134842 0.000414910 -0.001682232 0.003868388 -0.004316296 -0.001873608 0.002917051 0.004029351 0.007395485 0.011843642 -0.006049815 -0.009011681 -0.004134620 0.005133187 -0.004455496 -0.006525345 0.001452984 -0.008131969 -0.004198847 -0.005269073 0.007920126 0.011584498 0.003822320 -0.000402763 -0.006704146 -0.002699479 0.008591665 -0.004700827 0.000329764 -0.002266548 -0.005403747 0.000649937 -0.000520760 0.006356429 0.002810796 0.002152742 0.002499669 -0.005291613 -0.001378372 0.005911224 0.003602516 -0.004905531 -0.003243420 -0.002311103 0.004676980 -0.003094140 0.002393038 -0.005765196 0.000916248 0.001335346 0.002775329 -0.000237200 -0.006233699 0.005359595 -0.003210198 0.002804955 -0.007097015 -0.001171441 -0.001117517 -0.002797493 0.005147694 -0.000131245 0.002464783 0.005570486 -0.000203116 0.003078944 0.001964908 -0.004899098 0.118692836 0.025723980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1322.58638061604 -1322.58643815391 -0.000057537868 -1322.58641596976 0.000022184143 -1322.58644071950 -0.000024749733 -1322.58644195174 -0.000001232244 -1322.58644202776 -0.000000076016 -1322.58644206368 -0.000000035920 -1322.58644206451 -0.000000000831 -1322.58644206449 0.000000000021 -1322.58644206455 -0.000000000065 -1322.58644206 10 1.316785669731e+03 -7.203138794016e+03 2.511032207626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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 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 -88.316704 -18.797149 -18.782293 -18.781605 -9.975916 -9.953213 -9.946439 -9.937105 -9.934177 -9.926902 -9.923291 -9.922770 -9.921564 -9.918119 -9.914626 -9.907650 -9.892826 -9.884708 -9.884659 -9.881465 -9.878440 -9.878129 -7.906814 -5.926501 -5.925560 -5.923822 -1.000731 -0.913023 -0.896451 -0.820626 -0.781143 -0.751798 -0.731341 -0.725048 -0.680139 -0.673194 -0.639915 -0.621260 -0.617019 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0.325359 0.332268 0.336744 0.345390 0.350817 0.353390 0.357879 0.365329 0.368979 0.377342 0.382189 0.392614 0.396845 0.397803 0.403194 0.406081 0.416363 0.420765 0.421352 0.426808 0.430671 0.437213 0.444801 0.449619 0.466734 0.473753 0.480615 0.486801 0.493090 0.502440 0.513654 0.532249 0.547182 0.547723 0.553085 0.574740 0.575631 0.583799 0.592345 0.602874 0.612439 0.620058 0.631292 0.650345 0.654442 0.663642 0.670051 0.693383 0.724683 0.725866 0.746215 0.760868 0.775410 0.799088 0.808553 0.813453 0.822009 0.846062 0.870737 0.878183 0.896033 0.904079 0.926988 0.945826 0.950370 0.954866 0.964426 0.974837 0.981432 0.992626 0.999863 1.025429 1.049350 1.053795 1.062846 1.082768 1.087389 1.094572 1.105990 1.116870 1.134134 1.139613 1.151179 1.161214 1.165454 1.176153 1.179032 1.191807 1.200895 1.210956 1.230464 1.234146 1.247645 1.254142 1.270756 1.272494 1.283822 1.324108 1.339016 1.349199 1.376068 1.458163 1.473985 1.494183 1.531296 1.653188 5.072329 5.081328 5.159555 7.414285 22.296589 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6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74110 1.22727 0.97925 1.00374 1.14434 0.65398 1.79554 1.79797 1.79539 0.20934 0.20910 0.20944 0.67632 0.71024 0.67373 0.39965 0.49406 0.38961 1.13265 0.85919 0.96473 0.96283 1.13736 1.18312 1.01507 0.48555 0.45263 0.36560 1.13286 0.85888 0.97920 1.01866 0.96324 1.15702 1.14514 0.35039 0.46773 0.46516 1.13288 0.85886 0.98254 1.01936 1.12567 1.17805 0.95228 0.43697 0.45482 0.34403 1.17442 0.81394 0.72327 0.53332 0.81260 0.86632 0.86981 0.05832 0.02988 0.01019 1.17447 0.81378 0.75751 0.45382 0.91074 0.89879 0.74075 -0.20713 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-0.468239 0.397216 0.533889 0.432456 -0.484356 -0.738037 -0.708909 -0.715028 -0.381192 -0.510894 -0.432812 -0.704032 -0.702194 -0.754707 -0.494539 0.285709 0.229036 0.209994 0.227218 0.207698 0.211116 0.278884 0.212162 0.219487 0.258324 0.256417 0.212956 0.213090 0.229690 0.211679 0.213101 0.228246 0.216204 0.230847 0.230182 0.239320 0.244496 0.243413 0.378187 0.00000 -2.55270864e-01 1.71429681e+00 -1.95883895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6488 4.3573 -0.4979 4.4334 -125.0463 -140.4219 -144.1531 7.1417 1.0707 5.2885 11.4942 -3.8815 -7.6127 7.1417 1.0707 5.2885 -22.7051 129.3014 31.9617 -28.5379 43.6793 29.0674 -1.5031 6.2110 -5.3416 -5.5082 -7319.6693 -2416.0596 -707.5875 29.8066 152.0809 20.8685 -48.6245 129.3615 -76.1616 -1698.3812 -1456.5701 -520.2426 -72.4765 50.2208 -0.4879 0 -1322.5864421 9.552E-9 5.119E-5 8.545637,-2.8857794,-5.6598576,5.3097076,0.7960595,3.9318928 C01 [X(C18H24O3S1)] -0.2552709 1.7142968 -0.1958839 @ -0.000255438 0.000000725 0.000242207 0.000123513 -0.000010206 -0.000001258 0.000066121 -0.000120263 -0.000083142 0.000135510 0.000084948 -0.000159849 0.000170525 0.000073659 0.000013877 -0.000128032 -0.000052602 0.000006888 -0.000081331 -0.000024034 -0.000031497 -0.000012249 0.000001443 -0.000057857 -0.000019893 -0.000038703 0.000016410 0.000037350 0.000050282 0.000017266 0.000048534 -0.000056210 -0.000002369 -0.000013205 -0.000027417 0.000015944 -0.000035089 -0.000091904 -0.000074688 -0.000022303 -0.000075870 0.000024674 -0.000051837 0.000000698 -0.000001730 0.000067264 0.000032709 0.000004650 -0.000029101 0.000015758 0.000010388 -0.000013267 0.000024815 0.000001236 0.000053219 0.000005280 0.000044270 0.000023400 -0.000004688 0.000012156 0.000025768 0.000006933 0.000011488 -0.000042958 0.000038997 0.000006126 -0.000010201 0.000000707 0.000009854 0.000019200 0.000007003 -0.000001308 0.000001535 0.000004081 0.000016384 0.000000199 0.000001968 0.000016938 -0.000013348 0.000073189 -0.000040982 -0.000008351 -0.000013479 0.000035081 0.000030772 0.000014413 -0.000007133 0.000023422 0.000003148 0.000004223 -0.000022143 0.000006427 0.000059983 0.000004387 -0.000014649 -0.000023484 0.000006477 0.000015024 -0.000010217 -0.000018399 0.000005086 -0.000008006 -0.000010318 0.000026449 -0.000002006 -0.000002926 -0.000000150 -0.000017382 -0.000018721 0.000008957 -0.000004689 -0.000014191 -0.000007004 -0.000005046 0.000005608 -0.000002825 -0.000003584 -0.000012142 -0.000002555 -0.000003429 -0.000018296 -0.000016834 -0.000024082 0.000027739 0.000002748 -0.000001254 -0.000001983 -0.000005737 -0.000011233 -0.000000500 0.000009302 0.000011660 0.000011916 0.000008400 0.000002526 -0.000026239 0.000041981 -0.000008002 296.2557999999998 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000014761 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15690.inp" -scrdir="/scratch/" chk=000014761-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 000014761 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000087 0.084270 0.025304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.586941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.7344971629 276 636 276 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878719 0.000000 1.624129 2.716418 0.000000 1.615968 2.843821 2.768028 0.000000 3.476944 4.850081 3.354210 4.523784 0.000000 2.952408 4.050167 3.515130 4.004773 1.563766 0.000000 5.342312 4.650271 6.884565 4.987705 7.822751 6.431067 0.000000 1.945596 2.877558 3.069666 2.931442 2.690114 1.411595 5.146568 0.000000 2.825048 3.096312 4.244945 3.392734 4.026274 2.545251 3.912588 1.447814 0.000000 4.472870 4.012187 6.042765 4.417752 6.491115 5.028743 1.545053 3.841165 2.485673 0.000000 4.188876 4.379751 5.474143 4.786776 4.480225 2.925459 4.408537 2.462942 1.449777 2.864006 0.000000 3.086966 2.889971 4.666397 3.177529 5.247339 3.874047 2.578547 2.568043 1.436495 1.399273 2.470556 0.000000 5.001971 6.342752 4.883720 5.932270 1.561159 2.579716 8.947981 3.939317 5.074785 7.528563 5.147350 6.409927 0.000000 3.747402 4.750447 3.070907 5.099319 1.560734 2.563504 8.438215 3.413143 4.766555 7.169281 5.305540 5.895864 2.501933 0.000000 3.364898 5.105774 3.145247 3.942192 1.560609 2.578326 8.002253 3.207432 4.547296 6.827935 5.266201 5.520085 2.483548 2.586843 0.000000 4.238362 5.042075 4.919117 5.195523 2.564441 1.443676 6.652679 2.390372 2.845509 5.133928 2.449535 4.279210 2.809762 3.510286 3.739537 0.000000 4.718907 5.175801 5.712950 5.518106 3.876933 2.496363 5.831535 2.783264 2.474805 4.287022 1.423418 3.769913 4.171496 4.752095 4.914184 1.388370 0.000000 5.414794 5.041046 6.933780 5.547714 6.757053 5.207551 2.573223 4.303995 2.859002 1.437773 2.455777 2.439662 7.555105 7.507179 7.306084 4.904289 3.762331 0.000000 6.302590 5.210710 7.735119 6.202817 8.757004 7.323636 1.559714 6.078540 4.819223 2.526120 5.123718 3.622156 9.880011 9.189780 9.121853 7.433306 6.507614 3.080964 0.000000 6.426854 6.031998 8.022566 5.812062 8.684953 7.294600 1.559118 6.103284 4.837184 2.531677 5.119683 3.637903 9.682247 9.498097 8.745790 7.395200 6.488088 3.076987 2.545148 0.000000 4.868216 4.149010 6.299982 4.267694 7.845074 6.636372 1.550074 5.247731 4.327883 2.574039 5.227783 2.895282 9.131886 8.357269 7.803406 7.170349 6.607193 3.909874 2.520061 2.522146 0.000000 5.300812 5.186290 6.698322 5.690789 5.909667 4.356860 3.858887 3.780312 2.487184 2.458709 1.431874 2.820162 6.511874 6.712276 6.645969 3.763681 2.494055 1.389435 4.375824 4.366688 5.031903 0.000000 2.594867 2.360936 4.160778 2.405209 5.399049 4.229158 2.758579 2.826491 2.186164 2.140049 3.459906 1.087909 6.713302 5.944061 5.441790 4.931096 4.652982 3.420797 3.866404 3.878314 2.448786 3.907798 0.000000 5.557867 6.991234 5.162942 6.435644 2.171328 3.516267 9.863864 4.795189 6.030237 8.488549 6.212032 7.309553 1.104329 2.745934 2.616048 3.907194 5.273573 8.595541 10.830587 10.603570 9.936868 7.589967 7.506067 0.000000 5.569984 6.664790 5.451058 6.665623 2.236122 2.933208 9.258142 4.336363 5.349087 7.784277 5.209048 6.749626 1.105144 2.707284 3.480574 2.766929 4.060838 7.663772 10.052208 10.048523 9.560479 6.517608 7.160405 1.772839 0.000000 5.350355 6.775748 5.490969 6.048636 2.229631 2.825286 8.835468 4.113460 5.065002 7.408538 4.993972 6.385584 1.105453 3.495487 2.784847 2.782073 3.990396 7.343098 9.854023 9.403644 9.108072 6.273535 6.764771 1.784506 1.800048 0.000000 4.359072 5.031629 3.851183 5.822718 2.204583 2.789622 8.585003 3.711452 4.884828 7.254794 5.190842 6.089240 2.762514 1.105820 3.544643 3.344280 4.500033 7.430857 9.188641 9.690635 8.654275 6.537851 6.281977 3.165722 2.509280 3.767155 0.000000 4.575722 5.673247 3.634035 5.810184 2.190320 3.519354 9.473586 4.426922 5.815814 8.225563 6.349565 6.928002 2.676661 1.106339 2.818060 4.403971 5.715931 8.580288 10.260243 10.507694 9.324108 7.766948 6.915403 2.456573 2.926023 3.730584 1.789542 0.000000 3.071326 3.928016 2.144985 4.506202 2.219707 2.865283 7.988812 3.253915 4.599546 6.846063 5.385294 5.527717 3.486712 1.099817 2.861475 4.029248 5.110648 7.364498 8.703770 9.141341 7.752610 6.748663 5.413382 3.729556 3.765850 4.388582 1.798337 1.784581 0.000000 4.306253 6.018503 3.760430 4.853842 2.184541 3.522855 9.096063 4.277983 5.638361 7.932815 6.303515 6.619458 2.615162 2.848796 1.105436 4.564393 5.827781 8.397532 10.213362 9.830924 8.850132 7.694910 6.507090 2.263519 3.620891 3.008355 3.839074 2.631914 3.243789 0.000000 3.724782 5.524319 3.901191 3.943322 2.208687 2.783961 7.773441 3.329412 4.457192 6.606261 5.077983 5.390215 2.778463 3.547018 1.105328 3.728986 4.761397 7.025636 9.002963 8.335050 7.650890 6.375381 5.380903 3.033662 3.833433 2.623954 4.388549 3.839164 3.863998 1.787477 0.000000 2.640078 4.429304 2.262105 3.143196 2.239825 2.949903 7.605511 3.119629 4.460693 6.573729 5.440487 5.206949 3.478057 2.843335 1.098959 4.307690 5.351020 7.253220 8.723994 8.424841 7.215973 6.779096 4.925248 3.604717 4.385401 3.844527 3.875982 3.140256 2.680105 1.764294 1.796599 0.000000 5.119421 5.996104 5.574396 6.106456 2.698158 2.178482 7.717682 3.382822 3.935224 6.189524 3.424529 5.367936 2.326109 3.582132 3.975222 1.090069 2.134988 5.857202 8.471452 8.413884 8.258767 4.625941 6.009669 3.402072 1.999688 2.272365 3.290464 4.288758 4.344662 4.587666 3.991769 4.739047 0.000000 7.083450 5.950168 8.487614 6.832407 9.728926 8.329889 2.197869 7.042290 5.825482 3.492224 6.196069 4.544744 10.892863 10.147920 10.003437 8.499155 7.591594 4.096493 1.106029 2.775597 2.742622 5.431885 4.620899 11.820513 11.103251 10.861262 10.188906 11.202047 9.605497 11.087577 9.871142 9.539677 9.546827 0.000000 6.923808 5.897596 8.377209 6.928344 9.034831 7.532496 2.223860 6.406219 5.048080 2.785942 5.034995 4.051982 10.031319 9.515071 9.525002 7.428587 6.353209 2.783075 1.104951 2.816892 3.504373 4.037580 4.540033 11.035365 10.116380 9.952768 9.414949 10.607598 9.132109 10.624234 9.366174 9.240683 8.412063 1.786335 0.000000 5.923387 4.581814 7.229291 6.046220 8.438799 7.055116 2.207902 5.811676 4.677956 2.789864 5.085770 3.572562 9.624137 8.693450 8.888942 7.240001 6.411966 3.428002 1.105108 3.516301 2.774057 4.532386 3.738284 10.551214 9.743615 9.720003 8.642883 9.761255 8.142583 9.957204 8.904070 8.448484 8.271960 1.792112 1.787728 0.000000 7.049860 6.665005 8.661230 6.576653 8.974221 7.514770 2.223719 6.441130 5.076160 2.798251 5.041670 4.075046 9.842085 9.834212 9.164289 7.400964 6.343982 2.786677 2.810344 1.105037 3.505911 4.037203 4.557632 10.817175 10.124765 9.503893 9.932779 10.866398 9.574298 10.255786 8.714908 8.959578 8.364137 3.137405 2.630704 3.835142 0.000000 7.187278 6.676519 8.743239 6.470050 9.659051 8.300512 2.196931 7.059285 5.837622 3.495977 6.192793 4.553777 10.709422 10.423433 9.654448 8.464056 7.574924 4.097237 2.781739 1.105867 2.737349 5.427449 4.624733 11.607677 11.096909 10.449862 10.640834 11.424007 9.998739 10.728700 9.258319 9.258779 9.494222 2.553081 3.157486 3.793790 1.785973 0.000000 6.149101 6.074125 7.750318 5.339229 8.305014 6.997515 2.208525 5.851936 4.704167 2.793630 5.069841 3.596975 9.265578 9.242312 8.209960 7.164450 6.368279 3.412272 3.517225 1.105170 2.785406 4.506548 3.760415 10.141146 9.729926 8.912302 9.534930 10.200675 8.927244 9.268496 7.700860 7.907657 8.161622 3.793344 3.837315 4.379449 1.787699 1.791398 0.000000 5.860508 5.061064 7.222578 5.161744 8.925876 7.738018 2.181112 6.345993 5.427556 3.519951 6.277017 3.992438 10.225480 9.410682 8.831172 8.270032 7.672268 4.737424 2.733650 2.740672 1.105275 5.961248 3.533414 11.015929 10.663940 10.194340 9.716627 10.362963 8.765253 9.860514 8.668061 8.199935 9.358063 2.490024 3.752484 3.099572 3.754037 2.490130 3.121079 0.000000 4.344748 3.309206 5.644423 3.998090 7.486976 6.344324 2.212402 4.937666 4.181564 2.854308 5.215199 2.838693 8.858237 7.807157 7.516960 6.986232 6.537534 4.221928 2.780798 3.506151 1.105243 5.201845 2.221152 9.631240 9.245610 8.967390 8.079232 8.767927 7.110883 8.538874 7.521467 6.860296 8.071498 3.102389 3.813348 2.576496 4.389544 3.760993 3.812339 1.786116 0.000000 4.479180 4.183223 5.927017 3.568209 7.438000 6.331585 2.215179 4.969693 4.207085 2.866263 5.223329 2.863245 8.714031 8.072108 7.205184 6.969009 6.535072 4.228268 3.506369 2.782594 1.105409 5.206292 2.245231 9.462267 9.253745 8.631472 8.491602 8.981006 7.495883 8.226208 6.968620 6.600623 8.040362 3.763471 4.391246 3.806092 3.819820 3.089265 2.589045 1.784805 1.790120 0.000000 6.467703 5.982823 7.995092 6.520381 7.827266 6.273103 2.763695 5.398913 3.954272 2.197658 3.443968 3.432060 8.567792 8.576401 8.381699 5.872344 4.642273 1.095286 2.925671 2.914130 4.280075 2.150628 4.323934 9.622157 8.636275 8.311881 8.457375 9.652915 8.439149 9.471138 8.063273 8.335988 6.770014 3.813413 2.296350 3.490831 2.286071 3.811740 3.464021 4.910337 4.721698 4.723315 0.000000 5.812844 6.186501 6.777129 6.589062 4.716917 3.478816 6.438062 3.878846 3.466589 4.921781 2.177416 4.645067 4.719967 5.561056 5.816262 2.154194 1.096087 4.104780 6.993467 6.971436 7.380962 2.720771 5.603437 5.814967 4.433413 4.442994 5.175725 6.466901 6.022873 6.657178 5.615533 6.348497 2.452292 8.079332 6.673224 6.953644 6.660544 8.061875 6.904580 8.408768 7.373253 7.369621 4.797350 0.000000 6.290136 6.196762 7.620761 6.730153 6.479464 4.974369 4.736826 4.639578 3.472347 3.456968 2.177931 3.916340 6.861227 7.297430 7.325547 4.095498 2.712554 2.164242 5.086085 5.067070 6.020207 1.096228 5.003963 7.960513 6.741650 6.554261 7.010916 8.324189 7.455525 8.327227 7.022508 7.580633 4.766289 6.110820 4.542968 5.286466 4.530205 6.099617 5.243033 6.892932 6.227897 6.226573 2.485852 2.477401 0.000000 2.317353 1.003482 2.545688 3.283233 5.204810 4.659023 5.481255 3.641970 4.057467 4.971362 5.323659 3.880907 6.731203 4.847300 5.390364 5.748277 6.018186 6.019914 5.946400 6.882855 4.811377 6.163319 3.260335 7.261467 7.053877 7.278184 5.169030 5.655184 3.880730 6.183023 5.949225 4.607939 6.627290 6.596743 6.688452 5.231759 7.566783 7.446867 6.933578 5.612680 3.871949 4.846692 6.937632 7.028840 7.154875 0.000000 C18H24O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:19,20,21,13,14,15,22,17,18,16,12,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3C3CCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s9s10;s5;s5;s5;s6;s11s16;s10;s7;s7;s7;s11s18;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18;s17;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4582580 0.1745979 0.1401134 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= 17020 NPrTT= 84788 LenC2= 14888 LenP2D= 46042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.73222224591 -1321.30349847207 0.428723773840 -1321.50772972396 -0.204231251892 -1320.82562405605 0.682105667909 -1322.38317248358 -1.557548427524 -1322.21454628380 0.168626199778 -1322.56825056134 -0.353704277542 -1322.57661849733 -0.008367935993 -1322.58493287587 -0.008314378533 -1322.58619960337 -0.001266727508 -1322.58628504086 -0.000085437485 -1322.58629560872 -0.000010567861 -1322.58629911803 -0.000003509312 -1322.58637496065 -0.000075842623 -1322.58638077226 -0.000005811607 -1322.58637625199 0.000004520276 -1322.58638106273 -0.000004810741 -1322.58638137828 -0.000000315548 -1322.58638139084 -0.000000012566 -1322.58638139224 -0.000000001399 -1322.58638139265 -0.000000000408 -1322.58638139268 -0.000000000032 -1322.58638139270 -0.000000000015 -1322.58638139 23 1.316785890619e+03 -7.203139541019e+03 2.511032771844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 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= 780000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.76D+02 1.47D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.70D+02 3.43D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 9.30D-01 1.33D-01. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.02D-04 2.29D-03. 78 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.85D-08 1.61D-05. 9 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.04D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.34D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.80D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.503 0.439 238.325 -0.677 -3.172 154.588 640.587 -7.748 489.967 -13.646 -22.503 316.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8076.700S 2017-04-20T01:45:51.000+02:00 -88.31670 -18.79715 -18.78229 -18.78160 -9.97591 -9.95321 -9.94644 -9.93710 -9.93417 -9.92689 -9.92329 -9.92276 -9.92155 -9.91810 -9.91461 -9.90763 -9.89282 -9.88471 -9.88467 -9.88145 -9.87845 -9.87813 -7.90681 -5.92650 -5.92556 -5.92382 -1.00073 -0.91302 -0.89645 -0.82062 -0.78114 -0.75179 -0.73134 -0.72504 -0.68013 -0.67319 -0.63991 -0.62126 -0.61702 -0.61660 -0.61598 -0.58021 -0.57410 -0.54386 -0.51261 -0.50398 -0.49034 -0.46446 -0.45406 -0.44472 -0.43734 -0.42154 -0.41578 -0.41348 -0.39879 -0.39220 -0.38984 -0.38518 -0.38140 -0.37809 -0.37447 -0.36894 -0.36348 -0.34897 -0.34165 -0.33904 -0.33188 -0.32800 -0.32403 -0.32116 -0.31760 -0.30655 -0.30486 -0.29495 -0.28870 -0.28771 -0.28367 -0.28101 -0.27808 -0.27548 -0.26636 -0.25335 -0.25025 -0.24456 -0.23018 -0.21033 -0.12014 -0.09379 -0.07670 -0.05843 -0.03050 -0.00191 0.01388 0.03370 0.05561 0.07577 0.08234 0.09419 0.09714 0.10558 0.11121 0.11342 0.11619 0.12080 0.12088 0.12609 0.13280 0.13415 0.14403 0.14842 0.15635 0.15875 0.16318 0.16713 0.16809 0.17128 0.17293 0.17613 0.17877 0.18542 0.20086 0.20923 0.21013 0.21089 0.21932 0.22352 0.22529 0.23345 0.23759 0.24303 0.24463 0.25060 0.26091 0.26172 0.27288 0.28143 0.28454 0.28800 0.29537 0.29932 0.30232 0.30747 0.31144 0.32462 0.32541 0.33229 0.33675 0.34540 0.35081 0.35336 0.35788 0.36533 0.36902 0.37735 0.38220 0.39261 0.39685 0.39779 0.40319 0.40607 0.41636 0.42076 0.42136 0.42684 0.43065 0.43719 0.44480 0.44961 0.46674 0.47375 0.48062 0.48682 0.49307 0.50244 0.51369 0.53222 0.54720 0.54772 0.55311 0.57476 0.57563 0.58381 0.59234 0.60288 0.61243 0.62005 0.63129 0.65035 0.65445 0.66364 0.67007 0.69338 0.72467 0.72589 0.74622 0.76089 0.77541 0.79910 0.80857 0.81345 0.82200 0.84607 0.87074 0.87818 0.89602 0.90406 0.92698 0.94581 0.95036 0.95485 0.96440 0.97484 0.98143 0.99263 0.99986 1.02543 1.04934 1.05380 1.06285 1.08277 1.08738 1.09458 1.10598 1.11687 1.13414 1.13961 1.15119 1.16121 1.16548 1.17616 1.17904 1.19180 1.20095 1.21096 1.23046 1.23414 1.24765 1.25414 1.27076 1.27249 1.28383 1.32410 1.33903 1.34920 1.37607 1.45817 1.47397 1.49418 1.53132 1.65316 5.07236 5.08134 5.15956 7.41429 22.29660 22.47977 22.55931 22.56454 22.58074 22.60765 22.62772 22.63310 22.64206 22.64372 22.65106 22.68744 22.69924 22.70949 22.74831 22.76359 22.79032 22.81382 41.35850 41.41522 41.47180 191.65904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.889717 -0.558708 -0.538259 -0.485442 0.108042 0.522615 0.106312 -0.468157 0.397111 0.533950 0.432635 -0.484567 -0.737992 -0.708976 -0.714886 -0.381298 -0.510934 -0.432562 -0.704221 -0.702388 -0.754739 -0.494579 0.285680 0.229000 0.209975 0.227198 0.207750 0.211150 0.278900 0.212117 0.219439 0.258274 0.256451 0.212972 0.213098 0.229702 0.211700 0.213110 0.228265 0.216175 0.230835 0.230157 0.239292 0.244476 0.243410 0.378199 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 S O O O C C C C C C C C C C C C C C C C C C 0.889717 -0.180509 -0.538259 -0.485442 0.108042 0.522615 0.106312 -0.468157 0.397111 0.533950 0.432635 -0.198887 -0.071818 -0.011176 -0.025056 -0.124847 -0.266458 -0.193270 -0.048449 -0.049313 -0.077572 -0.251169 0.00000 -2.34650304e-01 1.67062958e+00 -4.42635736e-01 3.36503438e+02 4.38856595e-01 2.38324620e+02 -6.77257976e-01 -3.17207687e+00 1.54588469e+02 -19.3767 -12.1641 -0.0003 0.0013 0.0013 3.8129 6.5638 28.7096 46.4198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9718 28.1298 46.2647 75.4370 93.0895 98.7374 113.6210 137.8617 158.9647 176.6929 180.1126 185.1342 205.8472 212.6329 216.4887 219.0704 231.4110 250.2966 258.7983 264.0498 286.5682 299.9793 306.4927 324.6729 328.5189 333.2362 340.1276 357.6336 377.4053 398.1240 404.1284 412.0098 417.3102 459.1163 465.3466 491.4656 500.7916 514.2045 532.6751 548.7957 623.1793 627.9559 640.9882 673.3230 687.3998 783.4803 789.0899 800.8195 810.6786 825.2740 831.4232 859.0463 897.2014 915.3038 920.2003 922.9907 925.4067 932.0207 939.4274 942.9930 943.2558 947.5648 966.4860 983.8173 1019.7918 1021.9626 1022.9951 1032.6732 1081.6843 1111.5396 1124.1092 1139.1722 1180.2953 1201.1855 1203.8770 1209.5258 1216.0740 1232.7779 1252.3490 1266.5385 1288.7254 1321.5976 1355.1830 1373.7922 1373.9083 1376.6713 1383.3834 1400.5907 1402.5305 1409.1485 1411.0065 1451.4963 1454.6055 1460.6918 1464.4118 1466.8314 1471.7185 1475.1795 1480.4787 1486.9828 1491.7597 1498.7930 1500.0332 1513.6204 1516.6054 1539.1437 1607.3041 1631.3219 2973.6686 2974.8897 2976.3339 2979.9338 2980.1580 2990.2733 3066.1423 3069.0570 3070.3175 3071.7156 3073.8898 3074.8497 3077.9544 3080.1511 3080.8766 3083.5289 3119.1976 3123.4514 3128.6170 3132.5183 3149.4698 3197.3754 3218.3427 3449.1103 3.8800 2.9576 7.2152 3.5690 4.1868 4.7158 2.7257 1.6748 3.3560 3.6297 4.9463 3.0425 1.6300 1.5011 2.7194 1.2643 1.9741 1.1982 2.5102 3.1185 2.9839 7.0910 1.0807 2.8953 2.3924 2.7797 2.2097 1.6972 2.5433 3.0454 2.8180 2.6421 7.8396 3.3347 3.2222 2.9761 3.1877 4.4570 3.9793 4.5656 5.9283 4.3653 5.2353 5.5595 2.8692 5.5845 3.3144 3.3276 1.4280 4.6679 4.2222 1.6245 1.8332 2.6320 1.7605 2.4015 1.8996 1.6484 3.9858 1.3213 3.0215 1.2560 1.3488 1.4309 1.4022 1.3906 1.4149 1.3654 1.2470 2.2697 2.7848 2.0406 1.3598 2.9508 2.9460 2.1294 2.6449 2.4944 1.8599 2.6082 2.4719 1.9566 5.7023 1.1886 1.1901 1.2694 1.1721 2.7094 1.5773 1.2103 1.8727 1.1234 1.6575 1.0503 1.0496 1.0686 1.1508 1.0648 1.0907 1.0493 1.0793 1.0751 1.0738 1.4270 1.6116 6.7501 6.6168 6.1681 1.0344 1.0348 1.0356 1.0360 1.0372 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