Gaussian 09 GINC-KIMIK2109 CBGUSER 000154447 EM64L-G09RevD.01 1-Sep-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 296.1928999999998 0 1 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20041.inp" -scrdir="/scratch/" chk=000154447.chk nprocshared=8 mem=21GB #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 000154447 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 20 20 21 22 22 22 23 23 23 11 15 15 6 6 17 22 23 19 8 9 11 24 10 25 26 13 27 28 12 29 30 31 32 14 33 34 35 36 37 38 39 40 16 18 20 19 21 19 41 21 42 43 44 45 46 47 48 49 1.4211 1.3619 1.2212 1.2533 1.2532 1.4134 1.4477 1.448 1.4231 1.5433 1.5452 1.5375 1.0993 1.5321 1.0968 1.0975 1.5226 1.0955 1.0975 1.5311 1.0968 1.0953 1.0966 1.0969 1.5209 1.0966 1.0966 1.095 1.0937 1.0939 1.0944 1.0945 1.0945 1.4848 1.3948 1.3949 1.3949 1.395 1.395 1.0881 1.3949 1.0868 1.0871 1.0956 1.0948 1.0957 1.0961 1.0943 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 17 17 22 3 3 4 8 8 8 9 9 11 7 7 7 10 10 25 7 7 7 13 13 27 8 8 8 12 12 29 1 1 1 7 7 31 10 10 10 14 14 33 9 9 9 35 35 36 12 12 12 38 38 39 1 1 2 15 15 18 5 5 19 16 16 19 6 6 17 16 16 21 17 17 20 5 5 5 44 44 45 5 5 5 47 47 48 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 22 23 23 4 19 19 9 11 24 11 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 16 16 18 20 20 19 21 21 19 41 41 17 18 18 21 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.0712 120.3226 120.3099 119.3645 122.2856 118.8477 118.8667 114.145 109.3499 106.7502 112.3679 106.6747 107.1267 113.6008 110.0553 109.2367 109.4578 108.0809 106.1196 115.1491 109.975 108.5047 109.0066 108.2314 105.523 113.1719 109.3449 109.9549 109.347 107.8357 106.9925 110.262 109.6424 108.2251 110.6378 109.4677 108.5516 113.442 109.3176 109.3629 108.8775 108.7682 106.8615 109.8867 111.4987 111.4879 107.5513 107.6985 108.5622 110.3458 110.8689 110.8935 108.1774 108.1679 108.2898 125.9574 110.7797 123.2629 120.0341 119.9644 120.0015 121.1112 118.8954 119.9934 120.0063 120.0482 119.9453 121.1387 118.8641 119.9972 119.9941 121.5694 118.4336 120.0076 120.9941 118.9979 111.1242 110.7334 111.0146 107.8045 107.3266 108.7037 110.0528 110.8338 112.2999 107.4381 106.6722 109.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 22 22 23 23 17 17 17 23 23 23 17 17 17 22 22 22 3 3 4 4 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 1 1 2 2 15 15 20 20 15 15 18 18 5 5 21 21 5 5 19 19 16 16 41 41 16 16 42 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 11 11 11 15 15 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 7 31 32 2 16 19 21 19 21 44 45 46 44 45 46 47 48 49 47 48 49 17 18 17 18 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 1 31 32 1 31 32 1 31 32 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 14 33 34 14 33 34 14 33 34 38 39 40 38 39 40 38 39 40 18 20 18 20 19 41 19 41 21 42 21 42 6 18 6 18 20 43 20 43 6 17 6 17 17 43 17 43 179.9957 -57.9528 60.2881 0.0065 -179.9375 120.0156 -60.0056 -60.6199 119.3589 -162.7517 77.4634 -43.3821 17.8778 -101.9071 137.2474 -138.2371 103.0622 -19.5647 41.1335 -77.5673 159.8059 -89.9816 90.0551 89.9934 -89.9698 59.2713 -63.8546 -179.9863 -173.9 62.974 -53.1577 -58.3285 178.5455 62.4138 60.007 -63.5974 -178.554 -65.2407 171.1548 56.1983 177.6502 54.0458 -60.9108 71.1092 -50.3526 -169.9382 -161.0607 77.4776 -42.108 -44.2215 -165.6832 74.7312 -179.2996 58.547 -58.6457 -55.8468 -178.0002 64.8071 59.3102 -62.8432 179.9641 177.5242 -63.3228 58.1943 -58.3605 60.7924 -177.6904 55.9372 175.0902 -63.3927 178.9274 -59.358 57.3203 -58.9204 62.7942 179.4725 57.0781 178.7927 -64.529 179.883 60.0516 -60.2815 57.923 -61.9084 177.7586 -58.178 -178.0094 61.6575 149.9515 -30.0574 -29.9942 149.9969 179.9896 -0.1999 -0.0015 179.809 179.9957 -0.6432 -0.0132 179.3479 0.0112 179.974 -179.9674 -0.0046 -179.9892 -0.219 -0.0101 179.7601 179.974 0.0104 0.1633 -179.8003 0.019 -179.7557 -179.362 0.8633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 14186 LenP2D= 43129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.34D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00242 0.00253 0.00330 0.00354 0.00429 0.00486 0.00488 0.00675 0.00806 0.00911 0.01178 0.01302 0.01749 0.01794 0.02002 0.02060 0.02152 0.02162 0.02167 0.02199 0.02245 0.02551 0.03250 0.03275 0.03396 0.03504 0.03538 0.04315 0.04637 0.04756 0.04770 0.04814 0.04860 0.05042 0.05410 0.05437 0.05538 0.05557 0.05610 0.05616 0.06092 0.07247 0.07486 0.07685 0.07735 0.08391 0.08427 0.08615 0.08827 0.10026 0.11305 0.12233 0.12267 0.12413 0.12545 0.13691 0.15316 0.15811 0.15971 0.15989 0.15996 0.15999 0.16001 0.16002 0.16005 0.16020 0.16027 0.16107 0.16155 0.16327 0.16565 0.17094 0.17602 0.21636 0.21866 0.21934 0.21972 0.22084 0.22256 0.23206 0.23640 0.24510 0.24875 0.24978 0.25097 0.25201 0.25682 0.25979 0.26800 0.27902 0.28329 0.28753 0.28909 0.29379 0.29442 0.30218 0.30566 0.33210 0.33775 0.33940 0.33970 0.34028 0.34034 0.34053 0.34054 0.34062 0.34082 0.34115 0.34154 0.34183 0.34201 0.34237 0.34247 0.34281 0.34295 0.34305 0.34334 0.34363 0.34389 0.34506 0.34697 0.35107 0.35196 0.35255 0.37525 0.38208 0.38929 0.39989 0.41802 0.42745 0.44737 0.45895 0.46562 0.47162 0.49364 0.52315 0.75759 0.76474 0.82094 0.93322 RFO step: Lambda=-2.67676266D-08. 1 2 0.00051367 0.00000015 0.00000012 0.00000002 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.82107 2.64589 2.37587 2.45652 2.44826 2.61742 2.78624 2.78302 2.78282 2.93319 2.94365 2.90339 2.09971 2.91952 2.09737 2.09418 2.92337 2.09103 2.09634 2.92265 2.09921 2.09570 2.08848 2.09112 2.91730 2.09603 2.09630 2.08848 2.08849 2.08863 2.08912 2.09111 2.09096 2.80648 2.65909 2.69373 2.73278 2.72005 2.66675 2.06760 2.63777 2.06631 2.06491 2.08252 2.09700 2.08397 2.08789 2.08867 2.08434 2.02270 2.10127 2.15314 2.02010 2.14945 2.06524 2.06605 1.99049 1.93788 1.88006 1.91802 1.86612 1.86523 1.99726 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0.00019 -0.00040 -0.00040 -0.00039 -0.00021 -0.00021 -0.00020 -0.00050 -0.00055 -0.00050 -0.00070 -0.00075 -0.00070 0.00005 0.00003 0.00006 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00032 0.00032 0.00030 0.00031 0.00032 0.00030 0.00031 0.00031 0.00029 0.00030 0.00024 0.00025 0.00032 0.00025 0.00026 0.00032 0.00025 0.00026 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00008 0.00007 0.00009 0.00022 0.00023 0.00022 0.00021 0.00022 0.00021 0.00024 0.00025 0.00024 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00051 -0.00060 -0.00056 -0.00065 -0.00005 -0.00008 0.00003 0.00000 0.00016 0.00006 0.00007 -0.00003 0.00013 0.00016 0.00000 0.00002 -0.00005 0.00007 0.00009 0.00020 -0.00006 -0.00008 -0.00003 -0.00005 -0.00014 -0.00025 -0.00003 -0.00015 -0.00012 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00001 0.00000 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0.00001 0.00000 0.00002 0.00005 0.00000 -0.00006 -0.00001 0.00040 0.00044 0.00042 0.00006 -0.00011 0.00022 0.00027 0.00004 0.00008 -0.00018 -0.00014 -0.00014 0.00000 0.00004 0.00003 -0.00105 -0.00106 -0.00109 -0.00124 -0.00125 -0.00128 0.00014 0.00011 0.00020 0.00017 -0.00030 -0.00026 -0.00027 -0.00026 -0.00022 -0.00023 -0.00024 -0.00020 -0.00021 0.00027 0.00028 0.00028 0.00023 0.00025 0.00025 0.00023 0.00024 0.00024 0.00044 0.00036 0.00042 0.00046 0.00037 0.00044 0.00043 0.00034 0.00041 0.00012 0.00010 0.00013 0.00009 0.00007 0.00010 0.00007 0.00005 0.00007 0.00029 0.00029 0.00029 0.00028 0.00027 0.00027 0.00029 0.00029 0.00029 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00009 0.00009 0.00009 -0.00029 -0.00033 -0.00046 -0.00051 -0.00010 -0.00011 -0.00006 -0.00006 0.00020 0.00017 0.00015 0.00012 0.00024 0.00027 0.00020 0.00024 -0.00019 -0.00013 -0.00014 -0.00008 -0.00011 -0.00014 -0.00011 -0.00013 -0.00005 -0.00011 -0.00001 -0.00008 2.82095 2.64586 2.37586 2.45650 2.44822 2.61738 2.78626 2.78304 2.78288 2.93318 2.94365 2.90343 2.09971 2.91951 2.09737 2.09419 2.92338 2.09103 2.09634 2.92265 2.09921 2.09570 2.08849 2.09112 2.91730 2.09604 2.09630 2.08848 2.08849 2.08863 2.08912 2.09111 2.09096 2.80648 2.65907 2.69376 2.73275 2.72008 2.66676 2.06761 2.63775 2.06631 2.06492 2.08251 2.09701 2.08397 2.08787 2.08867 2.08433 2.02274 2.10116 2.15315 2.02018 2.14949 2.06517 2.06608 1.99048 1.93789 1.88006 1.91804 1.86607 1.86524 1.99726 1.91213 1.88637 1.90811 1.90172 1.85262 2.01521 1.89494 1.89268 1.90338 1.90116 1.84939 1.96962 1.90985 1.92311 1.90497 1.89744 1.85524 1.87466 1.88930 1.88388 1.96855 1.95485 1.88980 1.97137 1.90532 1.90439 1.91384 1.91196 1.85320 1.92752 1.94956 1.95270 1.87544 1.87434 1.88079 1.94637 1.93769 1.93665 1.88150 1.88115 1.87769 2.14461 1.95104 2.18754 2.07061 2.14386 2.06835 2.17222 2.09097 2.01825 2.10885 2.09177 2.08141 2.14381 2.00978 2.12218 2.11031 2.07503 2.09739 2.13029 2.07940 2.07171 1.89589 1.96133 1.93488 1.88987 1.87849 1.90104 1.89511 1.95581 1.92864 1.91628 1.88375 1.88301 -3.00601 -0.87562 1.16625 0.01347 -3.12591 2.89232 -0.31559 -0.39670 2.67858 -2.77612 1.41643 -0.71551 0.50210 -1.58853 2.56271 -2.44534 1.71818 -0.38243 0.55510 -1.56457 2.61801 -0.50195 2.51090 2.71244 -0.55790 1.06504 -1.08474 -3.09609 -3.03985 1.09357 -0.91779 -1.00310 3.13031 1.11895 1.07071 -1.07227 -3.07416 -1.11813 3.02208 1.02019 -3.13638 1.00382 -0.99806 1.17030 -0.90997 -3.04728 -2.89429 1.30862 -0.82869 -0.87551 -2.95578 1.19009 3.04167 0.91695 -1.11692 -1.08957 3.06889 1.03502 0.92806 -1.19667 3.05265 -3.13478 -1.04863 1.06160 -0.99628 1.08987 -3.08309 1.01462 3.10076 -1.07220 3.12476 -1.02443 0.99383 -1.03095 1.10305 3.12131 0.98574 3.11974 -1.14518 -3.14043 1.04421 -1.04304 1.01353 -1.08501 3.11093 -1.01376 -3.11231 1.08363 -3.09402 0.01804 0.04985 -3.12128 3.12468 0.03493 0.01133 -3.07842 3.11352 0.00423 -0.05757 3.11632 -0.34128 2.93718 2.86414 -0.14059 -2.98639 0.09022 0.09456 -3.11201 -2.92323 0.09137 0.16682 -3.10177 0.00172 -3.07517 3.11060 0.03370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002256 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.736802e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 20 20 21 22 22 22 23 23 23 11 15 15 6 6 17 22 23 19 8 9 11 24 10 25 26 13 27 28 12 29 30 31 32 14 33 34 35 36 37 38 39 40 16 18 20 19 21 19 41 21 42 43 44 45 46 47 48 49 1.4928 1.4001 1.2573 1.2999 1.2956 1.3851 1.4744 1.4727 1.4726 1.5522 1.5577 1.5364 1.1111 1.5449 1.1099 1.1082 1.547 1.1065 1.1093 1.5466 1.1109 1.109 1.1052 1.1066 1.5438 1.1092 1.1093 1.1052 1.1052 1.1053 1.1055 1.1066 1.1065 1.4851 1.4071 1.4255 1.4461 1.4394 1.4112 1.0941 1.3958 1.0934 1.0927 1.102 1.1097 1.1028 1.1049 1.1053 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 17 17 22 3 3 4 8 8 8 9 9 11 7 7 7 10 10 25 7 7 7 13 13 27 8 8 8 12 12 29 1 1 1 7 7 31 10 10 10 14 14 33 9 9 9 35 35 36 12 12 12 38 38 39 1 1 2 15 15 18 5 5 19 16 16 19 6 6 17 16 16 21 17 17 20 5 5 5 44 44 45 5 5 5 47 47 48 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 22 23 23 4 19 19 9 11 24 11 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 7 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 16 16 18 20 20 19 21 21 19 41 41 17 18 18 21 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.892 120.394 123.3656 115.7435 123.1542 118.3293 118.3762 114.0466 111.0321 107.7195 109.8945 106.9205 106.8696 114.4346 109.5575 108.079 109.3282 108.9603 106.1477 115.4629 108.573 108.4434 109.0557 108.9275 105.9615 112.8506 109.4273 110.1871 109.146 108.7148 106.2977 107.4079 108.2456 107.9399 112.7909 112.0052 108.2794 112.9514 109.1662 109.1127 109.6551 109.5475 106.1808 110.4382 111.7021 111.8809 107.4551 107.3922 107.761 111.5186 111.0211 110.9624 107.8019 107.7818 107.5838 122.8773 111.7869 125.3356 118.6364 122.8333 118.5094 124.4497 119.8123 115.6379 120.825 119.8507 119.2585 122.8261 115.1568 121.5928 120.9132 118.8886 120.1722 122.0536 119.1437 118.7004 108.6262 112.3774 110.8596 108.2832 107.6284 108.9207 108.5815 112.0582 110.5 109.7949 107.9344 107.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 22 22 23 23 17 17 17 23 23 23 17 17 17 22 22 22 3 3 4 4 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 1 1 2 2 15 15 20 20 15 15 18 18 5 5 21 21 5 5 19 19 16 16 41 41 16 16 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 11 11 11 15 15 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 7 31 32 2 16 19 21 19 21 44 45 46 44 45 46 47 48 49 47 48 49 17 18 17 18 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 1 31 32 1 31 32 1 31 32 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 14 33 34 14 33 34 14 33 34 38 39 40 38 39 40 38 39 40 18 20 18 20 19 41 19 41 21 42 21 42 6 18 6 18 20 43 20 43 6 17 6 17 17 43 17 -172.255 -50.1946 66.7974 0.7684 -179.0954 165.7051 -18.0969 -22.7315 153.4665 -159.0498 81.1631 -40.9875 28.7686 -91.0185 146.8309 -140.0473 98.5051 -21.8494 31.8762 -89.5713 150.0741 -28.7677 143.8574 155.3997 -31.9751 61.0394 -62.1361 -177.3779 -174.1551 62.6695 -52.5724 -57.4598 179.3648 64.123 61.3321 -61.4526 -176.1525 -64.0773 173.138 58.4381 -179.7142 57.5011 -57.1988 67.028 -52.1578 -174.6206 -165.8569 74.9573 -47.5055 -50.1877 -169.3735 68.1637 174.2683 52.5313 -64.0023 -62.4328 175.8303 59.2967 53.1703 -68.5667 174.8997 -179.6263 -60.0986 60.8082 -57.0983 62.4294 -176.6637 58.1164 177.6441 -61.449 179.0424 -58.6884 56.9493 -59.062 63.2072 178.8449 56.4854 178.7546 -65.6077 -179.9385 59.8242 -59.7666 58.0666 -62.1707 178.2385 -58.0897 -178.327 62.0821 -177.2578 1.0525 2.8824 -178.8073 179.0367 2.0074 0.6524 -176.3769 178.3802 0.2329 -3.3074 178.5453 -19.5671 168.2725 164.0918 -8.0686 -171.0969 5.1767 5.4259 -178.3005 -167.4824 5.2427 9.5643 -177.7107 0.1013 -176.1882 178.2249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 296.1928999999998 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302012 0.000000 6.716458 5.663916 0.000000 6.504043 5.857690 2.195263 0.000000 6.295861 6.443234 3.398840 3.399232 0.000000 5.966087 5.203651 1.253325 1.253183 2.861110 0.000000 2.428308 4.235178 9.138740 8.783278 8.481394 8.347341 0.000000 3.016113 4.907492 9.507322 9.375698 8.523817 8.796970 1.543257 0.000000 3.778273 5.174553 10.392890 9.969413 9.942712 9.604226 1.545239 2.592357 0.000000 4.362656 6.394480 10.768313 10.505943 9.438548 9.992790 2.573406 1.532146 3.116631 0.000000 1.421126 2.718853 7.908967 7.710213 7.710337 7.206942 1.537451 2.513505 2.561191 3.903032 0.000000 5.363549 7.313214 11.373925 11.300478 9.823212 10.682935 3.941853 2.556934 4.532030 1.531105 5.067701 0.000000 4.535699 5.477414 10.996663 10.819813 10.809121 10.342241 2.589581 3.148790 1.522625 3.753809 3.161274 4.872606 0.000000 6.724165 8.759114 12.709764 12.524460 10.938894 11.968124 5.124708 3.919640 5.474842 2.551510 6.407238 1.520902 5.854230 0.000000 1.361938 1.221163 5.556739 5.556058 5.687894 4.920438 3.690409 4.251508 4.895291 5.664103 2.361295 6.560719 5.459609 7.971341 0.000000 2.344005 2.384295 4.421009 4.420469 4.203121 3.707903 4.758170 5.112762 6.108368 6.387545 3.662975 7.131143 6.806098 8.489335 1.484800 0.000000 4.924994 5.049050 3.191780 3.192008 1.413413 2.454377 7.176993 7.294439 8.620454 8.312253 6.330405 8.799709 9.448495 9.999635 4.274684 2.789884 0.000000 3.584599 2.915968 3.161793 3.161302 3.716861 2.426510 5.991882 6.473499 7.246004 7.753433 4.797959 8.523744 7.930639 9.870825 2.494625 1.394781 2.416051 0.000000 4.714953 4.290351 2.305919 2.306025 2.445564 1.423127 7.094969 7.445930 8.426521 8.617655 6.029073 9.270755 9.185427 10.554497 3.775942 2.416084 1.394871 1.394984 0.000000 2.741993 3.573491 4.941236 4.940935 3.699152 4.212815 4.879544 4.889377 6.373160 5.969006 4.140146 6.506879 7.157051 7.788610 2.493832 1.394878 2.416205 2.415933 2.789875 0.000000 4.110776 4.761667 4.442590 4.442506 2.418486 3.726238 6.184141 6.118814 7.688700 7.055134 5.519822 7.458570 8.526326 8.638530 3.775294 2.415976 1.394953 2.789641 2.415977 1.394934 0.000000 7.114080 7.267174 4.092487 4.637110 1.447715 3.937149 9.245335 9.069540 10.754440 9.940452 8.512087 10.114813 11.527315 11.206913 6.531447 5.083313 2.481885 4.746560 3.562229 4.394377 3.077417 0.000000 7.126994 7.285095 3.756614 3.054954 1.447988 3.069717 9.256852 9.451147 10.658732 10.303017 8.526219 10.793263 11.639747 11.837314 6.546821 5.096055 2.481966 4.431313 3.119578 4.732795 3.534636 2.499685 0.000000 2.532139 4.584696 9.011540 8.422675 8.110695 8.106879 1.099273 2.137261 2.137982 2.765033 2.137186 4.192219 3.492521 5.215233 3.847559 4.680928 6.869101 5.869373 6.862059 4.691202 5.885822 8.956959 8.759824 0.000000 3.471127 4.957124 9.793843 9.872505 9.041541 9.198780 2.178417 1.096794 2.877382 2.161014 2.776066 2.768794 2.863556 4.189261 4.512410 5.495761 7.785218 6.835628 7.869575 5.374109 6.639588 9.500732 10.063279 3.055877 0.000000 2.638156 4.627142 8.727083 8.664501 7.553515 8.032714 2.168467 1.097511 3.524247 2.143775 2.684042 2.774450 4.142322 4.195035 3.795941 4.399785 6.369586 5.791245 6.644286 3.972657 5.136975 8.032734 8.532211 2.471310 1.753828 0.000000 4.559467 6.174682 11.213490 10.688724 10.508108 10.368954 2.178207 2.874038 1.095544 2.818451 3.499636 4.240741 2.145956 4.912963 5.778225 6.878070 9.240115 8.052372 9.158527 6.986279 8.236672 11.305529 11.183007 2.427069 3.293287 3.855517 0.000000 3.942174 5.092620 10.268700 9.696968 10.025277 9.441830 2.160762 3.517340 1.097540 4.098236 2.757171 5.564867 2.137436 6.468515 4.919489 6.156649 8.693321 7.150003 8.364145 6.596862 7.896322 10.953910 10.629571 2.450746 3.859856 4.317187 1.745965 0.000000 4.425475 6.627131 10.662221 10.205581 9.118854 9.794249 2.803616 2.159539 3.443594 1.096754 4.174620 2.158652 4.419114 2.788288 5.768454 6.335165 8.058142 7.660531 8.431216 5.829387 6.810326 9.688582 9.868317 2.544253 3.064415 2.484721 3.012767 4.245705 0.000000 4.986391 6.886093 11.580366 11.272570 10.409820 10.797307 2.813249 2.166257 2.764047 1.095322 4.249222 2.138068 3.243704 2.749860 6.286689 7.164681 9.243066 8.502961 9.452681 6.885666 8.028855 10.963405 11.240790 3.111388 2.526241 3.056786 2.212706 3.768223 1.762030 0.000000 2.066360 2.671761 8.090893 8.173593 8.096976 7.538971 2.180541 2.682742 2.961309 4.167969 1.096600 5.126431 3.018153 6.546221 2.631806 4.001350 6.708357 5.117188 6.378247 4.508820 5.901253 8.773937 9.035052 3.049263 2.494497 2.883935 3.953478 3.315368 4.681174 4.471394 0.000000 2.048866 2.685324 7.963244 7.610998 8.077344 7.232274 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6.254438 7.490259 9.141236 8.514529 4.699311 3.433851 2.190382 3.907367 3.441467 2.146466 1.092701 2.504578 4.087889 6.138232 7.246961 5.560978 8.539441 8.332912 6.858367 8.277892 6.814770 6.712855 6.605607 8.048575 10.154657 9.226822 9.045423 8.894127 8.227453 9.431135 5.001295 2.470404 0.000000 8.114283 8.523821 4.357533 6.106910 2.103870 4.901495 10.152509 10.004282 11.667130 10.699975 9.606860 10.735612 12.582982 11.690805 7.632950 6.159859 3.351837 5.817279 4.556432 5.335543 3.941622 1.102022 2.550109 9.714752 10.580951 8.956404 12.118201 11.834505 10.357555 11.769670 10.024104 10.002304 9.740525 11.208288 13.620607 12.636129 12.373694 11.877585 11.406915 12.689634 6.719394 5.984488 3.592937 0.000000 7.072737 7.793048 5.077575 6.320489 2.156635 5.181699 8.973191 8.970153 10.440985 9.596583 8.537950 9.800041 11.496007 10.708889 6.785754 5.390039 2.975132 5.375514 4.372580 4.360502 3.037071 1.109686 3.048781 8.401015 9.678282 7.988655 10.831354 10.534809 9.127749 10.633392 9.113571 8.862711 8.870917 10.394115 12.487156 11.632844 11.365512 11.019704 10.322464 11.664362 6.390081 4.832127 2.431734 1.792522 0.000000 6.767140 7.475649 4.445569 6.042853 2.132603 4.772294 8.659724 8.378101 10.198832 9.010824 8.243327 8.979661 11.101970 9.929300 6.466419 5.062824 2.687851 5.036138 4.032788 4.044499 2.727035 1.102792 3.375506 8.252010 8.959646 7.311748 10.598863 10.467709 8.698463 10.095213 8.655551 8.762921 7.972092 9.455067 12.152013 11.080480 10.965966 10.104500 9.674640 10.935176 6.042034 4.549628 2.217995 1.779520 1.800328 0.000000 8.196300 8.113733 3.807968 4.961810 2.103948 4.072978 10.448090 10.614422 11.866608 11.529045 9.637838 11.834903 12.754159 12.935985 7.448962 6.017311 3.313986 5.340340 4.039483 5.596902 4.370505 2.564270 1.104864 10.027418 11.161992 9.654167 12.459996 11.840380 11.201508 12.524783 10.055558 9.795033 10.947914 12.272978 13.743631 12.981656 12.393926 13.275424 12.680091 13.845795 6.039657 6.446256 4.453694 2.379363 2.825727 3.615050 0.000000 8.113169 7.725427 2.254336 3.906681 2.147815 2.953168 10.461302 10.484260 11.908351 11.506628 9.538069 11.692150 12.608250 12.890034 7.197462 5.775611 3.123807 4.836079 3.435495 5.602332 4.466206 3.030600 1.105275 10.221665 10.869432 9.488191 12.578848 11.982718 11.347047 12.510460 9.762868 9.794610 10.788599 11.977339 13.639566 12.742433 12.161266 13.151165 12.781681 13.804181 5.377959 6.582370 4.808045 2.803633 3.809555 3.739175 1.808168 0.000000 7.204809 6.720062 2.740957 3.274602 2.126780 2.586173 9.579458 9.849836 10.939118 10.944092 8.574548 11.360096 11.696030 12.599781 6.248276 4.906350 2.656186 3.972247 2.748469 4.889866 3.955462 3.384725 1.102984 9.289574 10.290121 8.947968 11.651262 10.872689 10.734009 11.881675 8.889788 8.660412 10.557458 11.693516 12.672298 11.969766 11.217678 13.005425 12.456196 13.436768 4.487654 5.884673 4.466233 3.606847 3.779754 4.230490 1.785443 1.785264 0.000000 0.4093156 0.0918456 0.0799297 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 14125 LenP2D= 42793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.32D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.66449346106 -1071.77234977657 -0.107856315510 -1069.54645857731 2.225891199253 -1072.11257388694 -2.566115309623 -1072.11921921725 -0.006645330312 -1072.09334863795 0.025870579299 -1072.29236890821 -0.199020270263 -1072.28906332388 0.003305584334 -1072.29623657998 -0.007173256104 -1072.30763996064 -0.011403380659 -1072.30766682142 -0.000026860779 -1072.30767438089 -0.000007559471 -1072.30799541763 -0.000321036743 -1072.30799529952 0.000000118112 -1072.30799392981 0.000001369716 -1072.30799601539 -0.000002085586 -1072.30799641437 -0.000000398974 -1072.30799641888 -0.000000004518 -1072.30799641939 -0.000000000507 -1072.30799641946 -0.000000000065 -1072.30799641946 -0.000000000002 -1072.30799642 21 1.068662703949e+03 -6.320004087871e+03 2.269658511809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35466556e+00 1.83481413e+00 3.57479620e-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 47 48 49 8 8 8 8 7 7 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 1 1 0.004787990 0.025571025 0.007737972 -0.006739654 -0.048717038 -0.018755658 0.018967312 -0.005452203 -0.044779393 0.009080656 -0.010278560 0.049406411 -0.003928828 -0.011701798 0.002179517 0.006119599 0.000251563 -0.002545303 0.004453424 0.007535956 -0.003464155 -0.003210081 0.001268813 0.004770252 0.006353588 -0.001083525 0.000194887 -0.001010454 0.000282325 -0.004347930 -0.034702634 -0.018530284 0.005794116 0.003326621 -0.001429682 -0.000476642 -0.003230303 -0.001689629 -0.001972316 -0.001584854 0.002378634 0.000332654 0.028603632 0.032622063 0.009319813 -0.012423905 -0.004480168 0.001686759 0.026736043 0.029579679 0.002999090 0.007107902 -0.013663587 0.000941723 -0.036910001 -0.002102982 0.000285709 -0.002688333 0.018332409 -0.001431139 -0.016355460 0.000347092 -0.008002548 -0.005205862 0.004499795 -0.002055134 0.009015692 0.000410273 0.003324921 0.003948501 0.001517600 0.006738873 -0.002933699 -0.003156817 -0.007020729 0.007155346 0.002108260 -0.001294947 -0.002692824 0.005248003 0.003597413 0.003490151 -0.004753698 0.005420218 0.002199254 0.002497751 0.007793262 -0.006916153 -0.004307738 0.003060047 -0.000873382 -0.003392519 -0.006199304 0.000292194 -0.008327506 0.000807412 0.007223707 0.003224384 -0.003029886 -0.000918223 -0.003431301 -0.007506697 -0.005296193 -0.004426178 0.000575410 -0.002613781 0.004257743 -0.005575557 0.003374535 -0.004200588 -0.005178811 -0.002896157 0.006292698 -0.003055618 0.001066169 0.003392872 0.006770926 -0.006842235 -0.002619610 0.002125302 -0.001071382 -0.005224083 -0.001504980 -0.006079346 -0.002141688 0.001313239 0.003782324 0.004698378 0.000759003 0.005094146 -0.000157588 0.002539387 -0.003706826 0.012160888 -0.003805353 -0.000794463 -0.001831386 -0.006287514 0.001415822 0.007908909 0.002344483 0.010497225 -0.005336503 0.004496986 -0.002466799 -0.003950456 0.000973832 0.049406411 0.011177671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.35195470575 -1072.35195949000 -0.000004784250 -1072.35195926042 0.000000229580 -1072.35195949293 -0.000000232514 -1072.35195951785 -0.000000024923 -1072.35195952166 -0.000000003804 -1072.35195952220 -0.000000000541 -1072.35195952231 -0.000000000109 -1072.35195952230 0.000000000007 -1072.35195952 9 1.067132691837e+03 -6.274021870180e+03 2.247934844447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 2818572288 MDV= 2022166465 LenX= 2022166465 LenY= 2022086500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85929 0.94681 0.90817 0.98668 1.18758 1.24390 0.18639 0.40027 0.45020 1.13253 0.85916 0.97481 0.86055 1.29560 1.04483 1.03505 0.45014 0.22416 0.37644 1.13275 0.85885 0.98767 0.93940 1.09359 1.16415 1.03110 0.34166 0.34657 0.33084 1.13276 0.85883 0.99026 0.93285 1.22450 0.87225 1.18888 0.41226 0.18577 0.40941 1.15911 0.83117 0.81298 0.70614 0.95705 0.94692 1.17878 0.05888 0.06137 0.41109 1.15966 0.83052 0.89044 0.65718 0.98484 0.94820 0.97521 0.22660 0.06930 0.25658 1.17433 0.81407 0.72257 0.58152 0.85558 0.86937 0.89093 0.00187 0.02765 0.08639 1.17429 0.81419 0.72188 0.64121 0.90107 0.88122 0.87633 0.15102 0.11811 0.13295 1.17430 0.81425 0.72117 0.65008 0.88077 0.88789 0.88314 0.13065 0.13342 0.14768 1.17431 0.81424 0.72433 0.61390 0.89442 0.87580 0.88232 0.15493 0.08898 0.13913 1.17444 0.81406 0.74648 0.64730 0.73350 0.86565 0.97589 0.03569 0.10359 0.22801 1.17431 0.81427 0.72388 0.61123 0.89113 0.87387 0.88401 0.13500 0.09580 0.15306 1.17424 0.81439 0.72334 0.69068 0.91223 0.89911 0.89448 0.22286 0.20438 0.17993 1.17426 0.81436 0.72490 0.68477 0.89111 0.89371 0.91432 0.18461 0.18863 0.22624 1.17458 0.81384 0.80148 0.22711 0.84750 0.86444 0.74583 0.08183 0.09169 0.16533 1.17428 0.81391 0.74802 0.47083 0.89393 0.89978 0.83840 -0.09665 -0.17083 0.17817 1.17441 0.81400 0.76745 0.31968 0.88046 0.87209 0.81036 -0.08112 -0.04024 0.12972 1.17438 0.81388 0.75384 0.61831 0.90078 0.94794 0.76119 0.14374 0.17350 0.20353 1.17429 0.81392 0.75409 0.37741 0.83228 0.90499 0.85759 0.00436 -0.10292 0.15184 1.17441 0.81392 0.75462 0.58852 0.94745 0.90368 0.74912 0.14837 0.08589 0.20486 1.17431 0.81405 0.74651 0.54635 0.89671 0.93117 0.80986 -0.02334 0.15958 0.25767 1.17425 0.81437 0.73423 0.71716 0.97007 0.76848 0.95163 0.24014 0.08458 0.21103 1.17426 0.81436 0.73502 0.72908 0.78954 0.93693 0.96195 0.10430 0.19759 0.21311 0.51449 0.27501 0.51379 0.29330 0.51230 0.27534 0.51580 0.26934 0.51421 0.28558 0.51328 0.30061 0.51525 0.28718 0.51228 0.25271 0.51385 0.25714 0.51407 0.29130 0.51400 0.28898 0.51075 0.27224 0.51185 0.26532 0.51269 0.26073 0.51132 0.27196 0.51101 0.28009 0.51086 0.27924 0.50169 0.18423 0.51125 0.21741 0.51632 0.23770 0.51157 0.23865 0.50921 0.25508 0.51118 0.23751 0.51237 0.26095 0.50407 0.21252 0.51213 0.23591 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 47 48 49 O O O O N N 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 H H -0.301680 -0.253284 -0.226579 -0.207766 -0.123491 0.001468 -0.024282 -0.412266 -0.423364 -0.362365 -0.324607 -0.356568 -0.715643 -0.696912 0.186354 0.250153 0.353208 -0.491084 0.232139 -0.370829 -0.312887 -0.665929 -0.656147 0.210496 0.192906 0.212363 0.214858 0.200202 0.186110 0.197575 0.235007 0.229012 0.194631 0.197022 0.217009 0.222822 0.226576 0.216723 0.208900 0.209894 0.314081 0.271338 0.245981 0.249778 0.235716 0.251315 0.226678 0.283407 0.251962 0.00000 -6.72559691e-01 2.55807872e+00 1.55355435e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7095 6.5020 3.9487 7.7968 -129.5683 -139.1566 -143.3413 25.7326 16.0041 -0.6018 7.7871 -1.8012 -5.9859 25.7326 16.0041 -0.6018 73.1188 32.2890 30.5787 54.7848 75.2903 106.5885 4.1659 -13.0519 28.1474 4.9847 -13941.9920 -2931.3423 -722.3932 512.5115 659.0238 62.3060 42.0107 217.4521 48.9608 -2769.2616 -2612.5529 -594.2992 -10.8775 99.6463 -36.1933 0 -1072.3519595 5.404E-9 1.055E-5 5.7895322,-1.3391676,-4.4503646,19.1315538,11.8986907,-0.4474396 C01 [X(C17H26N2O4)] -0.6725597 2.5580787 1.5535544 @ -0.000008703 -0.000016576 0.000006280 -0.000007272 0.000013896 -0.000009493 -0.000009646 0.000004588 0.000002151 -0.000006041 0.000026996 -0.000012204 -0.000033567 0.000012507 -0.000014059 0.000013528 -0.000040673 0.000004977 -0.000014148 -0.000000383 -0.000003331 -0.000002526 0.000003963 0.000012582 0.000002024 0.000005292 0.000003555 0.000000647 -0.000002727 -0.000001169 0.000030371 0.000007833 -0.000004220 -0.000004306 -0.000000306 0.000001560 -0.000000211 -0.000000653 -0.000000401 0.000002531 -0.000001555 0.000002880 0.000005324 -0.000013626 0.000006141 -0.000001862 -0.000036175 -0.000014128 0.000047001 -0.000025320 -0.000009282 -0.000002652 0.000022061 0.000008009 0.000000614 0.000031476 -0.000000568 0.000010035 0.000034234 0.000000264 -0.000020605 0.000001234 0.000003421 -0.000015968 -0.000009192 0.000007030 -0.000006202 -0.000011822 -0.000001776 0.000000624 -0.000002468 0.000000978 -0.000002584 0.000001356 -0.000002877 0.000001284 0.000004080 -0.000001454 -0.000000852 -0.000000909 -0.000001509 0.000003694 -0.000001837 -0.000001141 0.000001517 -0.000003716 0.000004050 -0.000001546 -0.000004233 0.000006967 -0.000001483 -0.000003516 -0.000006648 0.000006912 -0.000001315 -0.000007318 0.000000447 0.000003284 0.000002909 0.000000209 0.000002714 0.000002304 -0.000000896 -0.000002007 -0.000003262 0.000000112 0.000000826 0.000000931 -0.000000554 -0.000002523 -0.000000322 -0.000001293 0.000000821 0.000006174 -0.000001422 0.000000422 0.000006754 -0.000001257 -0.000001059 0.000006255 0.000000132 -0.000005014 -0.000007251 0.000002425 -0.000000198 0.000004950 0.000005376 0.000009650 -0.000000519 -0.000001017 0.000002872 0.000000787 0.000002504 -0.000003397 0.000004821 -0.000001636 0.000001324 0.000003674 0.000000614 0.000000211 -0.000006959 0.000001162 -0.000008440 -0.000008758 0.000009164 0.000007999 0.000008245 296.1928999999998 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000154447 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12669.inp" -scrdir="/scratch/" chk=000154447-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 000154447 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000119 0.000033 0.083352 0.024606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.6023412582 282 656 282 87 87 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 49 49 49 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335009 0.000000 7.054428 6.272334 0.000000 6.383850 4.977767 2.282631 0.000000 6.422191 6.542383 2.952146 4.235251 0.000000 6.091241 5.134223 1.299934 1.295562 3.056250 0.000000 2.441621 4.246571 9.434337 8.789987 8.652345 8.514471 0.000000 2.994867 4.840834 9.383489 9.036854 8.669403 8.624700 1.552178 0.000000 3.812714 5.205333 10.838879 10.013538 10.130564 9.858335 1.557713 2.608864 0.000000 4.353029 6.354129 10.563847 10.401392 9.587942 9.887612 2.603846 1.544944 3.170256 0.000000 1.492847 2.749604 8.366405 7.482992 7.899798 7.352702 1.536407 2.545888 2.532950 3.945921 0.000000 5.290254 7.196109 10.725266 10.832154 9.819764 10.212091 3.975798 2.575768 4.630443 1.546599 5.112719 0.000000 4.560556 5.434783 11.303333 10.362024 10.964998 10.322636 2.625197 3.195797 1.546984 3.852133 3.132448 5.051395 0.000000 6.683311 8.682748 12.059560 12.274374 10.960775 11.597274 5.178658 3.955932 5.592661 2.576292 6.470794 1.543770 6.055083 0.000000 1.400144 1.257256 5.961608 5.063046 5.750447 4.907524 3.737514 4.221023 4.971807 5.651031 2.452444 6.451558 5.490797 7.902247 0.000000 2.389466 2.438464 4.713600 4.179219 4.268056 3.740228 4.816847 5.088988 6.196307 6.371095 3.766419 6.979356 6.846625 8.376728 1.485123 0.000000 5.089828 5.186675 2.933383 3.680346 1.385079 2.562945 7.375199 7.424722 8.844580 8.441478 6.557823 8.752036 9.624335 9.980539 4.376404 2.892064 0.000000 3.687976 2.894779 3.540360 2.772588 3.775249 2.434503 6.122043 6.376793 7.437757 7.702213 4.934767 8.228461 7.954850 9.651135 2.487698 1.407129 2.494177 0.000000 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6.569333 5.062551 6.306681 8.962262 7.501770 8.728201 6.596379 7.939982 10.737456 11.252174 2.451022 3.882171 4.337721 1.769216 0.000000 4.427601 6.625461 10.610630 10.510764 9.338693 9.935503 2.798027 2.182317 3.435132 1.110853 4.197262 2.180119 4.463499 2.811225 5.790770 6.375401 8.265071 7.757618 8.578061 5.875266 6.917009 9.316464 10.693279 2.547169 3.096676 2.562577 2.963165 4.214127 0.000000 5.034262 6.896192 11.514992 11.218268 10.605307 10.784513 2.897295 2.190714 2.875699 1.108995 4.325151 2.173129 3.372782 2.783403 6.335224 7.209859 9.428546 8.533894 9.521511 7.005900 8.177630 10.726741 11.919022 3.223881 2.516755 3.096551 2.286072 3.880419 1.776315 0.000000 2.117338 2.574221 8.365239 7.410043 8.268789 7.371248 2.213022 2.772047 2.938015 4.266172 1.105176 5.253602 2.969470 6.687013 2.645633 4.046444 6.893180 5.038628 6.360268 4.759541 6.135396 8.992012 9.250788 3.086835 2.586177 2.962189 3.941035 3.298650 4.762654 4.575355 0.000000 2.114417 2.804584 8.691591 7.579332 8.214272 7.580836 2.204338 3.521606 2.706225 4.794153 1.106572 6.080416 3.343248 7.362114 2.761982 4.105565 6.894000 5.164285 6.457924 4.726759 6.091146 8.934883 9.119417 2.557407 3.800019 3.759414 3.711776 2.453304 4.927506 5.040937 1.792507 0.000000 5.032476 6.960466 9.893750 10.178298 8.922480 9.466318 4.227664 2.806749 5.187278 2.179135 5.171985 1.109173 5.719606 2.182977 6.100101 6.410342 7.918475 7.617567 8.259617 5.850134 6.680663 8.808061 10.342633 4.347538 3.189272 2.532115 4.994589 6.143479 2.526605 3.088477 5.352542 6.189607 0.000000 5.545981 7.185294 10.825056 10.872387 10.214462 10.320354 4.276373 2.792272 4.824133 2.178545 5.250556 1.109315 4.901954 2.181694 6.587604 7.209932 9.098295 8.373880 9.204008 6.958300 7.953555 10.265999 11.577888 4.762884 2.601719 3.045635 4.623102 5.908658 3.093725 2.534901 5.156635 6.256644 1.773867 0.000000 5.573686 6.360197 12.346684 11.325227 11.994252 11.336418 3.568880 4.191157 2.192853 4.609586 4.116848 5.805126 1.105174 6.623664 6.487605 7.866161 10.657526 8.959865 10.268725 8.311357 9.695251 12.543860 13.037868 4.345676 3.899869 5.216927 2.500576 2.506451 5.159242 3.924166 3.992540 4.137945 6.578997 5.653626 0.000000 4.838984 5.798547 11.372790 10.589409 11.098890 10.479337 2.912910 2.903243 2.208849 3.413353 3.560234 4.362801 1.105182 5.362818 5.785363 7.066247 9.765446 8.175947 9.423392 7.435320 8.785112 11.586757 12.225194 3.899128 2.317832 3.906423 2.553877 3.109711 4.240474 2.894749 3.235179 4.050041 5.101532 4.038684 1.782018 0.000000 4.299847 4.708657 10.748812 9.653684 10.644620 9.725912 2.921011 3.596574 2.211146 4.577404 2.845622 5.712817 1.105256 6.867917 4.985800 6.420598 9.276774 7.400028 8.747901 7.059855 8.452275 11.321644 11.620940 3.903175 3.159042 4.398941 3.109772 2.549664 5.205036 4.280920 2.417642 2.936095 6.248777 5.482497 1.781359 1.785568 0.000000 7.424306 9.349865 12.311919 12.683629 11.277848 11.953139 6.113210 4.773829 6.599836 3.539771 7.310712 2.203954 6.957055 1.105516 8.560891 8.937071 10.357607 10.146887 10.764829 8.339256 9.097117 11.004773 12.724564 6.230823 4.959936 4.890639 6.057181 7.604850 3.825285 3.802192 7.444341 8.259250 2.530950 2.529504 7.543712 6.176100 7.717859 0.000000 6.777370 8.927328 12.135096 12.406893 10.778032 11.675931 5.323987 4.286135 5.788720 2.843810 6.672352 2.198472 6.497866 1.106568 8.046977 8.422365 9.868732 9.736640 10.366167 7.719636 8.505548 10.474832 12.221210 5.169358 4.830685 4.469262 5.113194 6.656952 2.626218 3.142034 7.056585 7.496239 2.550341 3.108564 7.051232 5.955710 7.339466 1.787363 0.000000 7.167454 9.102551 12.908261 12.983633 11.874712 12.380594 5.361482 4.274900 5.462325 2.842427 6.731935 2.197671 5.784810 1.106489 8.422772 9.047647 10.842411 10.340662 11.135947 8.593470 9.542554 11.733536 13.287647 5.524307 4.460148 4.779104 4.747891 6.438353 3.178572 2.595508 6.906052 7.550260 3.108832 2.547295 6.189684 5.067225 6.692984 1.787071 1.785665 0.000000 4.056812 2.583494 3.805018 2.425541 4.659881 2.606418 6.414871 6.741330 7.601477 8.164678 5.070427 8.734514 7.941622 10.210234 2.687238 2.170197 3.476680 1.094128 2.167448 3.430759 3.909061 5.947315 5.068321 6.586596 6.836864 6.060608 8.525706 7.625500 8.324567 8.913078 4.994921 5.201860 8.208813 8.770283 8.909152 8.194140 7.256369 10.719757 10.380270 10.830237 0.000000 2.418214 4.029688 6.040880 6.084071 4.600752 5.350755 4.175849 4.241909 5.685962 5.125119 3.823505 5.678559 6.676141 6.878999 2.774195 2.175675 3.468089 3.421219 3.904256 1.093446 2.162923 4.893999 5.881261 3.769462 4.966381 3.354713 6.156593 5.918803 4.849827 6.087117 4.460025 4.363776 5.012656 6.194506 7.685527 6.807923 6.602660 7.456641 6.717735 7.644246 4.330111 0.000000 4.794476 5.836645 4.990836 5.801185 2.673373 4.720706 6.629494 6.551365 8.135841 7.239627 6.254438 7.490259 9.141237 8.514529 4.699311 3.433851 2.190382 3.907367 3.441467 2.146466 1.092701 2.504577 4.087888 6.138233 7.246961 5.560978 8.539441 8.332913 6.858367 8.277893 6.814770 6.712855 6.605608 8.048575 10.154657 9.226823 9.045424 8.894127 8.227453 9.431135 5.001295 2.470405 0.000000 8.114283 8.523820 4.357533 6.106911 2.103870 4.901495 10.152509 10.004281 11.667130 10.699975 9.606860 10.735612 12.582983 11.690805 7.632950 6.159859 3.351838 5.817279 4.556432 5.335543 3.941622 1.102021 2.550109 9.714752 10.580951 8.956404 12.118201 11.834505 10.357554 11.769671 10.024104 10.002304 9.740525 11.208287 13.620607 12.636129 12.373694 11.877585 11.406914 12.689633 6.719395 5.984487 3.592937 0.000000 7.072737 7.793047 5.077575 6.320490 2.156635 5.181698 8.973191 8.970153 10.440985 9.596582 8.537949 9.800041 11.496008 10.708888 6.785753 5.390038 2.975132 5.375514 4.372580 4.360502 3.037071 1.109686 3.048781 8.401014 9.678281 7.988654 10.831353 10.534809 9.127748 10.633392 9.113571 8.862710 8.870917 10.394114 12.487156 11.632844 11.365511 11.019704 10.322463 11.664361 6.390080 4.832127 2.431734 1.792522 0.000000 6.767140 7.475649 4.445569 6.042854 2.132603 4.772295 8.659724 8.378100 10.198833 9.010824 8.243327 8.979660 11.101970 9.929299 6.466419 5.062824 2.687852 5.036138 4.032788 4.044499 2.727034 1.102792 3.375506 8.252009 8.959646 7.311748 10.598863 10.467709 8.698462 10.095213 8.655551 8.762921 7.972092 9.455066 12.152013 11.080480 10.965966 10.104500 9.674639 10.935176 6.042035 4.549628 2.217994 1.779520 1.800328 0.000000 8.196300 8.113732 3.807967 4.961810 2.103948 4.072978 10.448090 10.614422 11.866608 11.529045 9.637838 11.834903 12.754159 12.935985 7.448961 6.017310 3.313986 5.340340 4.039482 5.596903 4.370504 2.564269 1.104864 10.027417 11.161992 9.654166 12.459996 11.840380 11.201507 12.524783 10.055558 9.795033 10.947914 12.272977 13.743631 12.981656 12.393925 13.275425 12.680091 13.845794 6.039657 6.446256 4.453693 2.379364 2.825727 3.615050 0.000000 8.113169 7.725426 2.254336 3.906681 2.147815 2.953167 10.461302 10.484259 11.908351 11.506628 9.538069 11.692150 12.608251 12.890034 7.197461 5.775610 3.123808 4.836079 3.435494 5.602333 4.466206 3.030601 1.105276 10.221665 10.869432 9.488190 12.578848 11.982719 11.347047 12.510461 9.762868 9.794609 10.788599 11.977339 13.639566 12.742433 12.161266 13.151165 12.781680 13.804181 5.377959 6.582370 4.808044 2.803634 3.809555 3.739176 1.808168 0.000000 7.204810 6.720061 2.740957 3.274603 2.126781 2.586173 9.579458 9.849836 10.939118 10.944092 8.574548 11.360096 11.696031 12.599781 6.248276 4.906350 2.656186 3.972247 2.748470 4.889867 3.955462 3.384725 1.102984 9.289574 10.290122 8.947968 11.651262 10.872689 10.734009 11.881676 8.889789 8.660412 10.557459 11.693516 12.672299 11.969767 11.217678 13.005426 12.456196 13.436768 4.487655 5.884674 4.466233 3.606847 3.779754 4.230491 1.785443 1.785265 0.000000 C17H26N2O4 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 0 0 0 296.1928999999998 AuxInfo=1/0/N:14,13,22,23,12,9,10,8,20,21,18,11,7,16,17,19,15,5,6,2,3,4,1/E:(3,4)(21,22)/CRV:9.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:49OO1O1O1NNCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s1s7;s10;s9;s12;s1s2;s15;s5;s16;s6s17s18;s16;s17s20;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4093156 0.0918456 0.0799297 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 14125 LenP2D= 42793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.32D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.71464605218 -1071.80706094658 -0.092414894403 -1069.52012432817 2.286936618411 -1072.03521772202 -2.515093393847 -1071.45333770160 0.581880020422 -1072.29970386608 -0.846366164480 -1072.32320898956 -0.023505123481 -1072.34291062390 -0.019701634345 -1072.35033249020 -0.007421866299 -1072.35159833024 -0.001265840041 -1072.35167046505 -0.000072134809 -1072.35167576123 -0.000005296175 -1072.35191077545 -0.000235014220 -1072.35185038600 0.000060389447 -1072.35192029164 -0.000069905641 -1072.35192002659 0.000000265045 -1072.35192022680 -0.000000200202 -1072.35192430910 -0.000004082305 -1072.35192440083 -0.000000091729 -1072.35192440570 -0.000000004874 -1072.35192440618 -0.000000000472 -1072.35192440627 -0.000000000091 -1072.35192441 22 1.067132793920e+03 -6.274021935697e+03 2.247934876113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 640000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 6.71D+02 1.77D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 6.01D+02 7.21D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.03D+00 9.10D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 9.90D-04 1.72D-03. 81 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.30D-07 3.05D-05. 9 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.62D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 680 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.257 -28.186 240.480 -13.725 -20.706 152.384 523.036 -73.532 528.415 -47.850 -66.196 276.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6359.300S Fri Sep 1 04:42:32 2017 -18.80206 -18.78863 -18.78709 -18.75382 -14.19985 -14.06089 -10.02531 -9.98938 -9.97104 -9.95345 -9.94862 -9.94234 -9.93258 -9.93195 -9.93166 -9.92824 -9.90642 -9.89711 -9.88989 -9.88856 -9.88749 -9.88495 -9.88110 -1.09532 -1.00156 -0.93904 -0.92420 -0.90133 -0.80780 -0.74904 -0.74060 -0.71801 -0.70679 -0.68205 -0.66756 -0.65555 -0.64912 -0.62178 -0.58986 -0.56438 -0.56217 -0.55482 -0.51862 -0.51003 -0.50040 -0.49217 -0.47672 -0.46907 -0.45556 -0.44330 -0.43969 -0.43255 -0.43030 -0.41977 -0.41378 -0.41100 -0.40229 -0.39585 -0.39102 -0.38229 -0.38156 -0.37582 -0.36950 -0.36691 -0.35897 -0.35241 -0.35005 -0.34584 -0.33715 -0.33528 -0.32822 -0.31177 -0.30787 -0.29537 -0.29307 -0.28292 -0.27785 -0.27487 -0.27256 -0.26809 -0.25884 -0.25515 -0.24971 -0.24587 -0.22590 -0.22394 -0.19858 -0.12418 -0.08372 -0.05347 -0.00146 0.04492 0.05199 0.06530 0.07140 0.07733 0.08049 0.08285 0.09356 0.09639 0.10101 0.10279 0.11630 0.11857 0.12335 0.12570 0.12961 0.13146 0.13485 0.13973 0.14666 0.15036 0.15201 0.15551 0.15831 0.16751 0.17013 0.17230 0.17388 0.17860 0.18024 0.18284 0.19017 0.19198 0.19514 0.20320 0.20374 0.20744 0.20984 0.21385 0.22441 0.22826 0.23290 0.23711 0.24288 0.24619 0.25186 0.25997 0.26594 0.27386 0.27588 0.27801 0.28255 0.28412 0.29095 0.29484 0.29758 0.30446 0.31382 0.31856 0.32321 0.33038 0.33361 0.33595 0.34157 0.34471 0.35118 0.35447 0.36342 0.36834 0.37586 0.37903 0.39037 0.39756 0.40251 0.40768 0.41384 0.41797 0.42728 0.42934 0.43827 0.44362 0.45326 0.46533 0.46819 0.47290 0.48039 0.48615 0.50057 0.50347 0.51431 0.52662 0.52959 0.53548 0.54857 0.56244 0.57233 0.58873 0.60692 0.60905 0.61940 0.63013 0.64069 0.65758 0.66316 0.69395 0.70047 0.71573 0.73278 0.74832 0.76433 0.77819 0.79055 0.80794 0.82374 0.83493 0.84834 0.85998 0.86303 0.87869 0.89162 0.89648 0.91010 0.92687 0.93798 0.95059 0.96601 0.98265 0.98568 1.00422 1.01453 1.01907 1.02162 1.03088 1.03812 1.04933 1.06661 1.07681 1.08082 1.08557 1.09444 1.10028 1.10450 1.10857 1.11377 1.11827 1.12809 1.14939 1.15950 1.17651 1.18478 1.20334 1.21103 1.22227 1.25288 1.27550 1.28340 1.31430 1.33546 1.34578 1.37498 1.39451 1.44653 1.49691 1.51754 1.59791 1.68318 1.72440 1.78983 22.26496 22.47128 22.49632 22.52028 22.54095 22.54472 22.55614 22.58431 22.60750 22.61397 22.64239 22.65712 22.66671 22.67915 22.69502 22.71865 22.77035 31.34144 31.51666 41.47101 41.52214 41.55193 41.56536 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 47 48 49 O O O O N N 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 H H -0.301618 -0.253260 -0.226577 -0.207773 -0.123484 0.001506 -0.024176 -0.412222 -0.423414 -0.362281 -0.324706 -0.356596 -0.715639 -0.696861 0.186251 0.250140 0.353300 -0.491129 0.232113 -0.370768 -0.313023 -0.665938 -0.656189 0.210508 0.192891 0.212354 0.214860 0.200191 0.186082 0.197546 0.235022 0.229015 0.194627 0.197015 0.217009 0.222822 0.226578 0.216714 0.208881 0.209874 0.314111 0.271351 0.246001 0.249774 0.235721 0.251320 0.226676 0.283412 0.251986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.301618 -0.253260 -0.226577 -0.207773 -0.123484 0.001506 0.186331 -0.006977 -0.008363 0.021346 0.139332 0.035046 -0.049229 -0.061391 0.186251 0.250140 0.353300 -0.177017 0.232113 -0.099417 -0.067022 0.070878 0.105886 0.00000 6.44214527e-01 2.53507450e+00 -1.60245731e+00 3.19256955e+02 -2.81859813e+01 2.40480418e+02 -1.37252425e+01 -2.07064066e+01 1.52384028e+02 -3.3037 0.0006 0.0008 0.0010 3.7331 10.8396 16.2818 21.1267 35.3655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7644 20.4590 35.2612 44.7442 52.9427 57.6665 68.0603 75.3050 81.1745 108.1876 112.1924 124.7393 140.2223 153.0496 165.2721 174.1983 192.6397 221.1539 224.1452 230.3218 240.8780 250.4527 254.6554 277.2563 286.1755 304.4792 317.7667 346.9427 359.8302 380.4556 410.9958 445.6838 469.8371 475.2033 489.9718 534.1502 550.3764 577.3000 610.5884 642.8114 675.5831 722.0468 723.4283 728.2800 745.6712 750.8448 767.6588 783.7664 821.3030 825.3024 862.6309 886.3893 892.3315 925.0753 934.6904 951.4413 962.3542 983.0209 997.5501 1007.7654 1025.2172 1037.3831 1058.4160 1063.1025 1079.4413 1082.1172 1091.4651 1092.3471 1119.4681 1129.9829 1147.8672 1152.3884 1168.0886 1169.7533 1195.1882 1204.7027 1211.0322 1220.1660 1247.1648 1260.4194 1268.6738 1268.8696 1284.0631 1290.4791 1300.7250 1324.6869 1338.8331 1341.6599 1353.6130 1363.6911 1370.2454 1372.5249 1377.1138 1389.3315 1389.7171 1430.8195 1435.4240 1449.8034 1464.5368 1466.9712 1467.2539 1470.2125 1473.8755 1476.5480 1477.3880 1478.5021 1485.0245 1485.2972 1486.8653 1491.1215 1491.5065 1529.5338 1549.3286 1614.0875 1625.5001 2953.5905 2956.2907 2960.5208 2966.0455 2971.4664 2971.8847 2978.2906 2980.4222 2983.4702 2995.2527 2996.7731 3016.9242 3029.5732 3038.1053 3059.6395 3066.2510 3067.2870 3067.7599 3071.2470 3075.5324 3078.2201 3089.9008 3104.6949 3163.3755 3172.9844 3183.9884 4.4835 4.7403 3.5247 3.0992 4.0946 5.1348 1.9113 3.9097 2.7684 3.8433 3.0685 3.3961 3.2614 3.2206 3.6525 1.8504 1.3122 2.5669 1.4444 2.7051 2.4204 2.0039 1.2762 2.3975 4.7578 2.9322 4.8705 4.0101 4.7160 4.7105 3.0613 2.9270 3.7975 3.4380 3.2977 3.8483 3.0228 4.2904 5.4226 7.7736 7.4451 6.0277 5.3532 1.1633 4.1531 2.1042 1.9667 1.4749 2.3023 1.5780 5.3537 1.5249 1.9423 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