Gaussian 09 GINC-KIMIK2033 CBGUSER 000103885 EM64L-G09RevD.01 29-Jul-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 280.23809999999986 1 1 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27478.inp" -scrdir="/scratch/" chk=000103885.chk nprocshared=4 mem=7GB #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 000103885 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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 R50 1 1 1 2 2 2 3 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 5 6 12 19 22 23 4 5 7 8 6 9 10 11 24 25 26 27 28 29 13 30 15 31 14 32 33 34 35 14 36 37 16 38 17 18 20 39 21 40 20 21 41 42 43 44 45 46 47 48 1.3006 1.4102 1.4715 1.4104 1.4493 1.4495 1.5005 1.5453 1.5307 1.5308 1.3914 1.3851 1.4662 1.3856 1.0967 1.0959 1.0958 1.0967 1.0955 1.0961 1.3968 1.0845 1.3381 1.0823 1.3971 1.0844 1.0938 1.0937 1.093 1.4048 1.0867 1.0868 1.4337 1.0875 1.4053 1.4053 1.3948 1.0868 1.3948 1.0881 1.3949 1.395 1.0856 1.0855 1.0958 1.0958 1.0957 1.0957 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 19 19 22 4 4 4 5 5 7 3 3 6 1 1 3 1 1 4 3 3 3 24 24 25 3 3 3 27 27 28 4 4 13 5 5 15 6 6 14 1 1 1 33 33 34 9 9 14 11 11 13 10 10 16 15 15 17 16 16 20 16 16 21 2 2 20 17 17 19 18 18 19 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 12 12 22 23 23 5 7 8 7 8 8 6 9 9 3 10 10 4 11 11 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 15 31 31 14 32 32 33 34 35 34 35 35 14 36 36 13 37 37 16 38 38 17 18 18 20 39 39 21 40 40 20 21 21 19 41 41 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.1834 130.1905 119.626 120.4243 120.4125 119.1602 100.0617 111.3592 111.3648 111.0557 111.0457 111.4565 108.62 130.5455 120.8344 111.2252 126.7315 122.0433 109.9096 128.253 121.8373 111.5205 111.4752 111.1641 107.5933 107.1727 107.7022 111.6211 111.394 111.3423 107.4252 107.4357 107.397 118.2235 121.3168 120.4597 118.124 116.4124 125.44 117.658 122.5609 119.7812 108.9282 108.877 109.6337 111.0772 109.0689 109.2393 120.6795 119.7538 119.5667 120.7673 119.7144 119.5183 123.6084 119.777 116.6056 120.7161 120.7538 118.53 120.7419 122.1659 117.078 120.7334 120.4626 118.804 120.0106 119.998 119.9914 119.9979 117.2348 122.7665 120.0055 117.2 122.7945 111.1683 111.1976 111.688 109.6075 106.508 106.4566 111.1816 111.1857 111.679 109.6042 106.4726 106.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 12 12 5 5 12 12 5 5 5 6 6 6 22 22 23 23 19 19 19 23 23 23 19 19 19 22 22 22 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 3 3 6 6 1 1 3 3 1 1 4 4 4 4 30 30 5 5 31 31 6 6 32 32 9 9 36 36 10 10 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 2 2 21 21 2 2 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 5 6 6 6 6 12 12 12 12 12 12 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 10 3 10 4 11 4 11 33 34 35 33 34 35 20 21 20 21 43 44 45 43 44 45 46 47 48 46 47 48 6 9 6 9 6 9 1 10 1 10 1 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 1 11 13 30 13 30 15 31 15 31 14 32 14 32 14 36 14 36 16 38 16 38 13 37 13 37 11 37 11 37 17 18 17 18 20 39 20 39 21 40 21 40 19 41 19 41 19 42 19 42 17 41 17 41 18 42 18 42 0.0021 179.9584 179.9239 -0.1198 -0.0152 -179.9389 -179.9466 0.1298 -120.1793 118.5521 -0.9018 59.7363 -61.5323 179.0138 -0.0115 -179.9138 179.3488 -0.5535 61.5192 -60.903 -179.6692 -117.849 119.7288 0.9625 61.434 -60.9849 -179.7962 -119.1977 118.3834 -0.4279 -0.019 179.9415 117.4449 -62.5946 -117.4736 62.4868 0.0104 -179.9483 -117.679 62.3623 117.7022 -62.2565 -57.4014 62.8821 -176.9393 53.1821 173.4655 -66.3558 177.5684 -62.1481 58.0306 58.6004 178.6828 -61.46 -51.9805 68.1019 -172.0409 -176.3725 -56.2901 63.5671 0.022 179.9514 -179.943 -0.0136 -179.945 0.0495 0.0114 -179.9942 -89.2493 89.0782 90.7027 -90.9698 179.9176 -0.0378 0.0021 -179.9532 0.0018 179.9892 -179.9927 -0.0053 179.2268 0.353 1.0654 -177.8084 0.0111 -179.9876 179.9677 -0.0309 -0.0132 179.9855 179.9994 -0.0019 20.0027 -159.9953 -161.0906 18.9114 -179.9819 1.4308 0.0161 -178.5712 179.998 0.0708 0.0 -179.9272 -0.0092 -179.6844 178.6477 -1.0275 -0.023 -179.9858 179.9054 -0.0575 -179.9163 -0.2598 -0.0141 179.6425 179.9323 -0.107 0.03 179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14410 LenP2D= 44788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00343 0.00364 0.00547 0.00869 0.00979 0.01039 0.01116 0.01176 0.01302 0.01454 0.01558 0.01609 0.01905 0.01919 0.01967 0.02057 0.02065 0.02077 0.02093 0.02103 0.02116 0.02149 0.02156 0.02157 0.02175 0.02201 0.02207 0.02214 0.02249 0.02291 0.02491 0.02829 0.04587 0.04968 0.05457 0.05481 0.05683 0.05705 0.07287 0.07316 0.07360 0.07587 0.07596 0.07703 0.08024 0.11851 0.13984 0.15691 0.15770 0.15840 0.15941 0.15970 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16025 0.16030 0.16056 0.16073 0.16112 0.16114 0.16166 0.16266 0.16638 0.19143 0.19234 0.21963 0.22008 0.22488 0.22633 0.22971 0.23830 0.24398 0.24529 0.24964 0.25436 0.25693 0.25843 0.27295 0.27925 0.28888 0.30640 0.33604 0.33877 0.34060 0.34064 0.34126 0.34138 0.34148 0.34151 0.34158 0.34159 0.34163 0.34203 0.34229 0.34313 0.34473 0.34573 0.34792 0.35039 0.35149 0.35199 0.35221 0.35317 0.35450 0.35488 0.35708 0.35942 0.36316 0.37270 0.37646 0.38503 0.40005 0.40602 0.41290 0.42047 0.42495 0.42813 0.43440 0.44717 0.45461 0.45691 0.46252 0.46431 0.47175 0.47439 0.49240 0.51426 0.58282 0.63610 RFO step: Lambda=-6.63244586D-09. 1 2 0.00058432 0.00000016 0.00000010 0.00000003 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 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.59509 2.71976 2.77895 2.60392 2.79421 2.79393 2.88302 2.91922 2.94869 2.94497 2.67290 2.65073 2.67886 2.65799 2.08520 2.08597 2.08703 2.08514 2.08660 2.08597 2.68068 2.06958 2.65235 2.07114 2.67588 2.06726 2.07799 2.08773 2.08335 2.67640 2.06808 2.06833 2.71264 2.07162 2.71718 2.71633 2.62816 2.06960 2.63020 2.07331 2.73027 2.72416 2.06461 2.06401 2.09003 2.09019 2.07721 2.09009 2.09021 2.07718 1.93851 2.21222 2.13100 2.10597 2.10276 2.07445 1.77904 1.94289 1.94744 1.93026 1.93433 1.92573 1.90751 2.28389 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0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00017 -0.00024 0.00001 0.00008 0.00023 0.00030 0.00027 0.00026 0.00028 0.00002 0.00000 0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00022 -0.00021 -0.00023 -0.00030 -0.00029 -0.00031 -0.00009 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 0.00010 0.00001 0.00026 0.00018 0.00022 0.00014 -0.00009 -0.00003 -0.00021 -0.00015 -0.00019 -0.00013 -0.00012 -0.00012 -0.00016 -0.00001 -0.00002 -0.00006 -0.00007 -0.00007 -0.00011 -0.00010 -0.00014 -0.00010 -0.00003 -0.00006 -0.00003 -0.00010 -0.00013 -0.00010 -0.00007 -0.00014 0.00000 -0.00007 0.00010 0.00013 0.00001 0.00004 -0.00052 -0.00029 -0.00059 -0.00036 0.00000 -0.00001 0.00009 0.00007 0.00003 0.00003 0.00000 -0.00001 0.00011 -0.00004 -0.00013 -0.00028 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00019 -0.00021 -0.00004 -0.00007 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00004 0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 -0.00006 -0.00010 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 0.00010 0.00005 0.00010 2.59511 2.71977 2.77896 2.60391 2.79419 2.79393 2.88301 2.91919 2.94868 2.94503 2.67290 2.65073 2.67883 2.65799 2.08520 2.08598 2.08703 2.08514 2.08660 2.08596 2.68068 2.06959 2.65236 2.07113 2.67588 2.06726 2.07799 2.08774 2.08335 2.67640 2.06808 2.06833 2.71265 2.07162 2.71718 2.71632 2.62816 2.06959 2.63020 2.07331 2.73027 2.72417 2.06461 2.06401 2.09003 2.09020 2.07722 2.09009 2.09021 2.07718 1.93850 2.21219 2.13103 2.10595 2.10278 2.07445 1.77905 1.94294 1.94739 1.93038 1.93424 1.92571 1.90751 2.28389 2.09178 1.90356 2.25362 2.12600 1.89534 2.24666 2.14118 1.94609 1.91026 1.93996 1.88766 1.89639 1.88162 1.94527 1.93784 1.91263 1.89357 1.88802 1.88481 2.07059 2.11547 2.09713 2.26525 1.97083 2.04571 2.04229 2.14437 2.09646 1.90554 1.94420 1.91711 1.89559 1.88783 1.91256 2.10701 2.09039 2.08578 2.11348 2.08189 2.08781 2.20883 2.07599 1.99756 2.16835 2.07640 2.03843 2.12463 2.09558 2.06296 2.13411 2.07465 2.07442 2.11397 2.11744 2.05177 2.11307 2.07605 2.09406 2.10434 2.07911 2.09973 1.94311 1.94385 1.90778 1.89764 1.88479 1.88483 1.94268 1.94271 1.90844 1.89724 1.88530 1.88571 -0.04018 3.10776 3.04380 -0.09144 0.03128 -3.11087 -3.05583 0.08521 -2.76113 1.42865 -0.69375 0.31700 -1.77641 2.38438 0.00458 -3.13728 -3.13990 0.00142 1.05384 -1.06730 3.13461 -2.08491 2.07714 -0.00414 1.05797 -1.06155 3.13954 -2.08646 2.07720 -0.00490 -0.01357 3.12896 2.04489 -1.09577 -2.07852 1.06400 0.03237 -3.11502 -2.03506 1.10074 2.10669 -1.04070 -0.98026 1.10755 -3.09915 0.98449 3.07230 -1.13440 3.13088 -1.06449 1.01200 0.97038 3.08363 -1.11891 -0.99917 1.11408 -3.08847 3.13987 -1.03006 1.05057 -0.00874 3.13337 3.13205 -0.00903 -3.13875 0.00124 0.00385 -3.13934 -0.21455 2.98623 2.93411 -0.14830 -3.13311 0.01982 0.00786 -3.12240 0.00192 3.13942 -3.13809 -0.00060 -3.13593 -0.04009 -0.05564 3.04021 -0.00185 -3.13951 3.12873 -0.00893 -0.00294 3.13470 -3.14045 -0.00281 -0.05693 3.08677 3.12863 -0.01086 3.14052 -0.00789 -0.00313 3.13163 -3.13952 -0.00139 0.00402 -3.14103 -0.00096 3.13821 -3.13585 0.00332 -0.00079 3.13897 -3.13892 0.00084 -3.13764 0.00641 0.00421 -3.13492 3.13851 -0.00123 -0.00334 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002448 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.617986e-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 R50 1 1 1 2 2 2 3 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 5 6 12 19 22 23 4 5 7 8 6 9 10 11 24 25 26 27 28 29 13 30 15 31 14 32 33 34 35 14 36 37 16 38 17 18 20 39 21 40 20 21 41 42 43 44 45 46 47 48 1.3733 1.4392 1.4706 1.3779 1.4786 1.4785 1.5256 1.5448 1.5604 1.5584 1.4144 1.4027 1.4176 1.4065 1.1034 1.1039 1.1044 1.1034 1.1042 1.1038 1.4186 1.0952 1.4036 1.096 1.416 1.0939 1.0996 1.1048 1.1025 1.4163 1.0944 1.0945 1.4355 1.0963 1.4379 1.4374 1.3908 1.0952 1.3918 1.0971 1.4448 1.4416 1.0925 1.0922 1.106 1.1061 1.0992 1.106 1.1061 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 19 19 22 4 4 4 5 5 7 3 3 6 1 1 3 1 1 4 3 3 3 24 24 25 3 3 3 27 27 28 4 4 13 5 5 15 6 6 14 1 1 1 33 33 34 9 9 14 11 11 13 10 10 16 15 15 17 16 16 20 16 16 21 2 2 20 17 17 19 18 18 19 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 12 12 22 23 23 5 7 8 7 8 8 6 9 9 3 10 10 4 11 11 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 15 31 31 14 32 32 33 34 35 34 35 35 14 36 36 13 37 37 16 38 38 17 18 18 20 39 39 21 40 40 20 21 21 19 41 41 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.0687 126.7507 122.0974 120.6634 120.4791 118.8573 101.9315 111.3193 111.58 110.5956 110.8287 110.3365 109.292 130.8574 119.8506 109.0652 129.1244 121.8094 108.5955 128.7241 122.6804 111.5023 109.4511 111.1502 108.1547 108.6539 107.8108 111.4566 111.0323 109.5863 108.4933 108.1751 107.9888 118.6359 121.2075 120.1565 129.7924 112.9195 117.209 117.0152 122.8634 120.1183 109.1798 111.3931 109.8457 108.609 108.1629 109.5813 120.7226 119.7701 119.5069 121.0935 119.2833 119.6228 126.5561 118.9469 114.451 124.2396 118.9677 116.7926 121.7324 120.0691 118.1974 122.2766 118.8677 118.8554 121.1223 121.3195 117.5582 121.0704 118.9484 119.9811 120.5691 119.1243 120.3065 111.3317 111.3742 109.3074 108.7279 107.9911 107.992 111.3065 111.3091 109.346 108.7042 108.0199 108.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 6 12 12 5 5 12 12 5 5 5 6 6 6 22 22 23 23 19 19 19 23 23 23 19 19 19 22 22 22 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 3 3 6 6 1 1 3 3 1 1 4 4 4 4 30 30 5 5 31 31 6 6 32 32 9 9 36 36 10 10 38 38 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 2 2 21 21 2 2 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 5 5 5 6 6 6 6 12 12 12 12 12 12 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 10 3 10 4 11 4 11 33 34 35 33 34 35 20 21 20 21 43 44 45 43 44 45 46 47 48 46 47 48 6 9 6 9 6 9 1 10 1 10 1 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 1 11 13 30 13 30 15 31 15 31 14 32 14 32 14 36 14 36 16 38 16 38 13 37 13 37 11 37 11 37 17 18 17 18 20 39 20 39 21 40 21 40 19 41 19 41 19 42 19 42 17 41 17 41 18 42 18 -2.3054 178.0622 174.407 -5.2254 1.7915 -178.2445 -175.0992 4.8647 -158.2165 81.8408 -39.7645 18.1617 -101.781 136.6137 0.2649 -179.7505 -179.9057 0.079 60.3933 -61.1396 179.6131 -119.4389 119.0282 -0.2191 60.6227 -60.8169 179.8875 -119.5447 119.0156 -0.28 -0.7829 179.2752 117.1486 -62.7933 -119.1032 60.9549 1.8603 -178.4753 -116.5884 63.076 120.7154 -59.6202 -56.158 63.4651 -177.5587 56.4076 176.0307 -64.993 179.3902 -60.9867 57.9896 55.6049 176.687 -64.1031 -57.2467 63.8355 -176.9547 179.9069 -59.0109 60.1989 -0.4964 179.537 179.453 -0.5136 -179.8429 0.0636 0.2203 -179.8732 -12.2627 171.1149 168.1462 -8.4763 -179.5143 1.1364 0.4452 -178.9042 0.1082 179.8737 -179.7993 -0.0338 -179.6821 -2.2944 -3.1802 174.2075 -0.1032 -179.8793 179.265 -0.5111 -0.1681 179.6072 -179.9342 -0.1589 -3.2512 176.8707 179.2598 -0.6182 179.9387 -0.4536 -0.1808 179.4269 -179.8835 -0.0771 0.2294 -179.9642 -0.0533 179.8066 -179.668 0.1919 -0.0419 179.8555 -179.8483 0.0491 -179.7727 0.3689 0.2421 -179.6164 179.8203 -0.0759 -0.1945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.728035 0.000000 2.352671 8.827220 0.000000 2.293719 10.118375 1.500465 0.000000 1.300634 7.914860 1.545344 2.334456 0.000000 1.410245 10.019239 2.349582 1.391386 2.223993 0.000000 3.421185 9.070766 1.530660 2.503457 2.535876 3.429928 0.000000 3.421329 8.576013 1.530777 2.503638 2.535819 3.430337 2.529898 0.000000 3.604294 11.392062 2.621405 1.385073 3.709334 2.414532 3.241970 3.241379 0.000000 2.474331 6.491588 2.634768 3.752818 1.466179 3.652515 3.192665 3.191623 5.098688 0.000000 2.515593 11.202886 3.677253 2.426877 3.565398 1.385580 4.657129 4.656985 2.832251 4.942358 0.000000 1.471538 8.685296 3.804195 3.676208 2.515416 2.491171 4.775234 4.776128 4.888194 3.127553 3.001629 0.000000 4.154579 12.456901 3.840294 2.387334 4.633032 2.759043 4.505792 4.504917 1.396807 6.089823 2.435918 5.164853 0.000000 3.735089 12.371019 4.247548 2.768649 4.576037 2.380980 5.083506 5.082784 2.434563 6.025005 1.397145 4.391774 1.404838 0.000000 3.272839 5.654732 3.413845 4.531206 2.406199 4.432328 4.192277 3.405167 5.831767 1.338100 5.668484 3.729869 6.821040 6.751866 0.000000 4.610649 4.221032 4.733377 5.935750 3.762133 5.836481 5.284967 4.610006 7.227751 2.443311 7.053592 4.843295 8.247549 8.171885 1.433700 0.000000 5.328765 3.705249 5.261440 6.578587 4.375771 6.566019 5.423216 5.299713 7.861283 2.921629 7.831660 5.587122 8.952177 8.938783 2.467531 1.405325 0.000000 5.540403 3.705230 5.822916 6.922893 4.852660 6.743282 6.544689 5.486530 8.182621 3.687719 7.863572 5.592144 9.134990 8.994401 2.468013 1.405348 2.415887 0.000000 7.338949 1.410421 7.443622 8.716706 6.517428 8.617330 7.756079 7.219021 9.995403 5.107761 9.809441 7.355042 11.049416 10.965940 4.244311 2.810611 2.415973 2.416094 0.000000 6.678634 2.429642 6.640045 7.970506 5.764754 7.942839 6.740398 6.590336 9.245819 4.306923 9.188394 6.815426 10.344220 10.318315 3.746705 2.434027 1.394832 2.789776 1.394924 0.000000 6.848708 2.429530 7.093154 8.256927 6.134585 8.089990 7.671627 6.741336 9.520477 4.859306 9.215628 6.819625 10.502790 10.366530 3.746943 2.433929 2.789599 1.394815 1.394973 2.416016 0.000000 9.473237 1.449347 9.463191 10.809845 8.602417 10.765682 9.485976 9.316351 12.074500 7.142272 11.984265 9.468383 13.184042 13.142665 6.509789 5.110260 4.237095 4.898067 2.481984 2.842362 3.757268 0.000000 9.599380 1.449480 9.795982 11.029221 8.863256 10.879116 10.189842 9.424384 12.291947 7.500358 12.007177 9.474632 13.312448 13.182416 6.509613 5.109934 4.897890 4.236656 2.481954 3.757326 2.841958 2.499768 0.000000 3.367091 9.422287 2.185670 2.757732 2.747392 3.385965 1.096668 3.491347 3.498493 3.429296 4.482178 4.562870 4.554014 4.962718 4.632117 5.698805 5.725537 7.015574 8.124163 7.031942 8.116937 9.760486 10.595167 0.000000 4.276718 9.932487 2.184521 2.799256 3.496821 3.982760 1.095899 2.814487 3.056155 4.234276 5.067759 5.685749 4.356453 5.203872 5.130236 6.213728 6.351201 7.429971 8.638909 7.631686 8.550325 10.324745 11.041898 1.769239 0.000000 3.967284 8.253423 2.180590 3.458873 2.846034 4.278058 1.095840 2.777372 4.275840 2.971793 5.580974 5.214509 5.570638 6.116152 3.869787 4.732901 4.671439 6.035267 6.991494 5.915474 7.042304 8.585560 9.422073 1.764427 1.769800 0.000000 3.364853 8.568936 2.187031 2.768635 2.739960 3.393059 3.491654 1.096673 3.514046 3.412770 4.491254 4.559754 4.569752 4.975666 3.325980 4.563187 5.503558 5.210138 7.203450 6.762884 6.526170 9.454932 9.278411 4.343267 3.834536 3.775615 0.000000 3.985287 7.715919 2.183344 3.461043 2.863611 4.289166 2.767427 1.095545 4.269968 2.992575 5.590980 5.237152 5.567537 6.119838 3.009976 3.975837 4.544162 4.871795 6.400407 5.758834 6.020550 8.410557 8.594258 3.774705 3.138887 2.563782 1.767056 0.000000 4.268233 9.471587 2.183099 2.786360 3.494601 3.969237 2.823989 1.096074 3.039318 4.237876 5.050377 5.677451 4.336745 5.183813 4.480539 5.628554 6.252522 6.473322 8.146345 7.505705 7.690445 10.175530 10.313409 3.836145 2.666982 3.173721 1.767601 1.766253 0.000000 4.451132 11.651715 2.931964 2.157835 4.293944 3.403783 3.240991 3.240240 1.084550 5.557753 3.916794 5.819504 2.159451 3.418548 6.247002 7.583007 8.142151 8.557450 10.278739 9.498407 9.856636 12.287364 12.573522 3.675027 2.711283 4.200033 3.691275 4.186636 2.697446 0.000000 3.069503 6.372928 3.218307 4.338550 2.175489 4.237502 3.304942 3.977153 5.651859 1.082285 5.487312 3.565285 6.642450 6.573143 2.154376 2.776917 2.727784 4.130985 5.064941 4.046451 5.098864 6.823403 7.518699 3.295648 4.381969 2.921074 4.375275 3.692489 4.941276 6.077879 0.000000 2.848898 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2.907741 11.527470 4.596657 3.476824 4.214003 2.201136 5.606488 5.617399 3.966098 5.423268 1.093946 2.899164 3.454235 2.180916 5.894824 7.309312 8.344120 7.934879 10.161048 9.675263 9.324533 12.479314 12.199213 5.332908 6.106203 6.473234 5.349962 6.474409 6.126477 5.061149 6.302378 0.000000 2.105762 9.667869 4.426031 3.974420 3.384188 2.626974 5.308373 5.578366 5.018206 4.169971 2.678417 1.099626 5.042171 4.064812 4.262913 5.580979 6.733128 6.053214 8.327890 7.983880 7.418104 10.694238 10.263248 4.933490 6.133696 5.893745 5.423251 6.129586 6.377672 6.037308 5.189067 2.175472 0.000000 2.137358 8.476792 4.347820 4.306666 3.035082 3.165029 5.485720 5.103051 5.527292 3.433794 3.630345 1.104780 5.809564 5.015144 3.186865 4.443222 5.715594 4.786889 7.144294 6.910770 6.162079 9.565093 9.020807 5.418069 6.390720 5.847295 4.737935 5.470443 6.067537 6.449835 4.520123 3.313645 1.790266 0.000000 2.116301 7.973163 4.168558 4.348642 2.764435 3.348056 4.833709 5.287262 5.643477 2.964987 4.019930 1.102459 6.069200 5.391438 2.762567 3.960907 5.108567 4.456694 6.642155 6.308473 5.792906 8.980639 8.612397 4.485673 5.846624 5.103336 5.297655 5.527497 6.233434 6.502182 3.987649 3.829478 1.783363 1.803427 0.000000 5.301974 13.828779 4.825729 3.419937 5.774532 3.880934 5.368474 5.358810 2.179818 7.165076 3.450361 6.345126 1.094381 2.174937 8.279309 9.645331 10.182139 10.711262 12.473353 11.564329 12.038705 14.427652 14.821483 5.416504 5.011022 6.440440 5.389540 6.434992 5.012076 2.512117 7.491369 4.347181 6.074120 6.876604 7.150602 0.000000 4.716494 13.600077 5.411516 3.908802 5.717584 3.403454 6.236545 6.238617 3.450509 7.107112 2.172373 5.220852 2.176298 1.094512 7.895262 9.329983 10.176557 10.138043 12.222219 11.556316 11.524520 14.422202 14.394564 6.041521 6.303967 7.287576 6.037724 7.286106 6.318192 4.351167 7.760762 2.500328 4.605018 5.667517 6.118664 2.496311 0.000000 2.991585 6.206220 4.356362 5.062094 2.844682 4.412325 5.159443 4.916918 6.454306 2.158979 5.382692 2.540436 7.160724 6.706275 1.096257 2.136599 3.472988 2.598425 4.854700 4.607374 3.989450 7.255583 6.866404 5.210847 6.208191 5.064365 4.801046 4.798179 6.006330 7.139998 3.108294 5.351251 3.582326 2.319041 2.164701 8.248329 7.544200 0.000000 5.319067 4.594903 4.791437 6.231605 4.137270 6.452776 4.704915 4.836549 7.452488 2.810196 7.805826 5.763689 8.656162 8.805025 2.804486 2.201117 1.095183 3.452188 3.448932 2.138468 3.925843 4.877114 5.912388 5.086018 5.562648 3.827268 5.304631 3.982736 5.666735 7.617722 2.131368 8.219789 6.793341 5.929676 5.262913 9.611497 9.846295 3.874868 0.000000 5.308664 4.603096 6.549580 7.373808 5.093128 6.725975 7.202549 6.909027 8.766632 4.081053 7.614484 4.621216 9.479185 8.971425 2.678635 2.189222 3.446230 1.097148 3.449001 3.916213 2.148225 5.917118 4.893114 7.254904 8.265221 6.876712 6.758105 6.548811 8.006622 9.412129 4.694937 7.439184 5.513586 4.188898 4.050687 10.566279 9.752703 2.327636 4.367579 0.000000 7.606782 2.713019 7.221335 8.662510 6.512126 8.823258 7.071006 7.131994 9.882796 5.126305 10.144487 7.819177 11.088393 11.200928 4.681556 3.450789 2.144479 3.911537 2.204246 1.092546 3.465697 2.525031 4.186967 7.407178 7.867269 6.113414 7.518367 6.178192 7.912953 10.014104 4.560339 10.467217 8.852571 7.845711 7.188723 12.044805 12.226212 5.571780 2.437083 5.008681 0.000000 7.615119 2.719095 8.509344 9.535622 7.174901 9.041424 8.949252 8.691618 10.926875 5.936330 10.013312 7.032079 11.760175 11.348554 4.621910 3.456603 3.922938 2.147083 2.204572 3.468028 1.092227 4.193152 2.530648 9.053824 9.983356 8.387100 8.624165 8.093778 9.746711 11.458376 6.206690 9.879545 7.924803 6.639735 6.366772 12.838050 12.166599 4.643123 5.018008 2.452928 4.385876 0.000000 9.648457 2.144610 9.346627 10.778720 8.605910 10.899518 9.310551 9.071024 11.999018 7.207501 12.192981 9.745255 13.198052 13.281889 6.577445 5.218324 4.184837 5.163754 2.816937 2.867972 4.180254 1.105995 3.283437 9.705564 10.070047 8.351475 9.319817 8.073111 9.837021 12.118175 6.711695 12.455925 10.795515 9.598331 9.137348 14.155573 14.292145 7.313736 4.655909 6.175185 2.327713 4.678480 0.000000 9.626299 2.145201 9.441084 10.849395 8.636092 10.910357 9.201249 9.444174 12.096293 7.237311 12.182811 9.633751 13.268311 13.303974 6.590879 5.230180 4.195159 5.173086 2.822552 2.874955 4.186664 1.106079 3.281412 9.407686 10.009851 8.234341 9.823960 8.501798 10.226055 12.255238 6.771103 12.408245 10.614415 9.640955 8.866825 14.243162 14.301024 7.324230 4.663510 6.185010 2.328006 4.683068 1.797828 0.000000 10.770571 2.114097 10.719281 12.105897 9.839280 12.095618 10.651980 10.595816 13.379667 8.421813 13.334565 10.674281 14.524550 14.500616 7.617326 6.190924 5.350258 5.811849 3.378787 3.960641 4.572100 1.099214 2.568574 10.918440 11.474888 9.713163 10.836298 9.642849 11.413014 13.571132 8.043511 13.494629 11.672538 10.520545 9.955278 15.517349 15.476968 8.224363 5.976301 6.716394 3.612483 4.731036 1.783955 1.784034 0.000000 9.626260 2.144194 10.313649 11.453950 9.068959 11.056826 10.501741 10.499703 12.837165 7.743346 12.084268 9.093532 13.749611 13.405560 6.548741 5.227022 5.173847 4.189851 2.814991 4.181233 2.867763 3.283857 1.106027 10.561731 11.506227 9.792885 10.570516 9.778429 11.498469 13.289553 7.805937 11.983349 9.960678 8.826567 8.304326 14.819642 14.252406 6.741444 6.175918 4.677138 4.672122 2.330330 4.160896 3.751813 3.339000 0.000000 9.660723 2.144276 10.238432 11.398801 9.051907 11.058452 10.607910 10.176111 12.757248 7.726758 12.107158 9.224193 13.693971 13.396192 6.546974 5.226239 5.174390 4.190209 2.816347 4.183057 2.869353 3.280659 1.106092 10.838276 11.568661 9.901127 10.114871 9.418160 11.164310 13.174502 7.764735 12.045548 10.166096 8.792885 8.604833 14.747568 14.256221 6.742481 6.178517 4.676622 4.676103 2.332247 3.750305 4.158268 3.331667 1.797598 0.000000 10.774272 2.114445 11.168009 12.420425 10.060567 12.174411 11.313380 11.147851 13.768123 8.675852 13.287775 10.406581 14.779364 14.557444 7.600453 6.192860 5.816853 5.349566 3.377645 4.572923 3.959337 2.569231 1.099194 11.500616 12.244223 10.500477 11.232089 10.308716 12.082682 14.114315 8.560082 13.279837 11.345497 10.113175 9.679795 15.823534 15.455725 7.941857 6.708824 5.992256 4.725339 3.617842 3.339002 3.332494 2.117408 1.784291 1.784610 0.000000 0.8391807 0.0870324 0.0805900 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14214 LenP2D= 44083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.822902743407 -922.921004021235 -0.098101277828 -922.793610997200 0.127393024035 -921.753199520523 1.040411476677 -921.753440138589 -0.000240618066 -917.125398571677 4.628041566912 -921.937009536945 -4.811610965268 -917.971772392534 3.965237144411 -923.042571676439 -5.070799283905 -923.114608196085 -0.072036519646 -923.211981725958 -0.097373529873 -923.223886490794 -0.011904764835 -923.225397738029 -0.001511247235 -923.226270563636 -0.000872825607 -923.226391788732 -0.000121225097 -923.226412939373 -0.000021150641 -923.226414325610 -0.000001386236 -923.226414678694 -0.000000353084 -923.226414752772 -0.000000074078 -923.226414754906 -0.000000002134 -923.226414756485 -0.000000001579 -923.226414756537 -0.000000000051 -923.226414756545 -0.000000000009 -923.226414757 23 9.198024460007e+02 -5.703631222419e+03 2.070558529158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21921983e+00 -5.54157554e-01 3.97904964e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010695941 -0.025183704 0.005284018 0.016434189 -0.000502146 -0.001224572 0.003818752 -0.010096045 0.001416524 -0.003889534 0.008480813 -0.001523753 -0.034569416 0.044938116 0.000265881 0.023998752 -0.005601099 -0.003123288 -0.006442239 0.005052989 0.011349714 -0.009340191 0.001215980 -0.009517805 0.000764563 0.008509266 -0.002523513 0.040668662 -0.004412825 0.014966896 0.002620081 -0.015222682 0.003443103 -0.009669388 0.004818640 0.001185039 0.011381762 -0.000655542 -0.001910470 0.008946807 -0.002194271 -0.001094354 -0.020716029 -0.006977631 -0.015634421 0.003703049 0.002334637 -0.002224220 -0.014709409 0.003886101 0.008598843 -0.007723726 -0.000642309 -0.006912709 -0.058651019 -0.000123548 0.003171187 0.023193537 0.013087886 0.018881080 0.017058073 -0.015420163 -0.021287544 -0.004066413 0.003813479 0.005647278 -0.005088777 -0.003396907 -0.004833088 0.003052450 -0.001222843 0.004834216 0.003420477 0.001868677 -0.003541698 -0.005444149 0.002159956 -0.001046011 0.001097232 -0.003637373 -0.004347957 -0.004924817 0.001904428 0.001710118 0.004696480 0.002794038 0.000911482 0.000485503 0.006685360 -0.001850667 -0.006012497 0.002246839 0.007348078 -0.000407851 -0.006676393 0.001856084 0.003687256 -0.002920764 0.003114910 0.002293780 -0.004572702 -0.002432258 -0.004622886 0.000525039 0.000250293 0.004943021 0.001549746 -0.001285024 0.003803432 -0.003142496 0.000131249 0.003777431 -0.004243891 -0.006355536 0.005594944 0.002647018 0.002101520 0.003550325 -0.002483586 -0.004058816 -0.005441560 0.001805418 0.001770601 -0.005556026 -0.001115661 -0.001139837 0.002479011 0.008095776 0.002742765 0.002788472 -0.000026479 0.008222692 -0.002870040 -0.002538193 -0.003474120 0.001783854 -0.008082911 -0.003070489 0.001522738 -0.000005751 -0.008698264 -0.002114605 0.002677710 0.003906841 0.058651019 0.010513137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.272609853063 -923.272626373593 -0.000016520530 -923.272626330936 0.000000042657 -923.272626406472 -0.000000075535 -923.272626420572 -0.000000014100 -923.272626423708 -0.000000003136 -923.272626423773 -0.000000000065 -923.272626423748 0.000000000025 -923.272626423795 -0.000000000046 -923.272626424 9 9.184197270997e+02 -5.638564586570e+03 2.039021800249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.189695 -14.153011 -10.086594 -10.069822 -10.057940 -10.055050 -10.047195 -10.042199 -10.033010 -10.032534 -10.027353 -10.026964 -10.023146 -10.022241 -10.020548 -10.017421 -10.017237 -10.014372 -10.011024 -10.009108 -10.005928 -9.997136 -9.995208 -1.036171 -0.989798 -0.892200 -0.889530 -0.869567 -0.840074 -0.803238 -0.797000 -0.794175 -0.780414 -0.766507 -0.765619 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2.127938 2.268215 2.086158 2.512206 2.645439 3.385500 1.938865 2.409643 2.201495 2.336635 2.168011 1.913908 2.270015 2.194432 2.317098 2.582179 2.379484 2.243361 2.276790 2.878928 2.520601 2.971599 2.994709 2.876877 2.823660 2.906614 2.808970 2.936745 3.041422 2.955912 2.908882 2.862053 2.802267 2.673673 2.741861 2.776996 2.967694 2.833387 2.789547 2.522854 2.929849 2.686615 2.792799 2.842098 2.565537 2.771789 2.642613 2.661661 2.638377 2.604598 2.721116 2.712606 2.690437 2.957951 2.653949 2.747659 2.767435 2.772414 2.764217 2.807917 2.688118 2.840216 2.816131 2.882296 3.506864 3.104218 2.947728 3.267805 3.812974 3.826754 57.409873 57.408474 57.408637 57.399440 57.391838 57.410916 57.402938 57.404337 57.394620 57.404776 57.393462 57.387087 57.397856 57.397875 57.403427 57.405232 57.400557 57.398638 57.391551 57.389767 57.388165 80.070598 80.069150 9.184197270997D+02 PT11354.300S 2017-07-29T06:38:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.062862 -0.141797 0.006365 0.344682 0.175732 0.226085 -0.717256 -0.719954 -0.410839 -0.373190 -0.338931 -0.634472 -0.232424 -0.222786 -0.268956 0.534714 -0.414156 -0.450953 0.450296 -0.381735 -0.371813 -0.664730 -0.663967 0.239183 0.250908 0.249239 0.233321 0.257396 0.252965 0.268253 0.276167 0.271575 0.271841 0.271616 0.285427 0.261104 0.261023 0.239822 0.230070 0.241158 0.260108 0.261821 0.242832 0.242200 0.239600 0.242826 0.244085 0.238410 1.00000 -10.05505 -10.04719 -10.04220 -10.03301 -10.03253 -10.02735 -10.02696 -10.02315 -10.02224 -10.02055 -10.01742 -10.01724 -10.01437 -10.01102 -10.00911 -10.00593 -9.99714 -9.99521 -1.03617 -0.98980 -0.89220 -0.88953 -0.86957 -0.84007 -0.80324 -0.79700 -0.79417 -0.78041 -0.76651 -0.76562 -0.73043 -0.72722 -0.69558 -0.67925 -0.66723 -0.65775 -0.63448 -0.62015 -0.61364 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45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.200137 -0.133134 -0.061398 0.335566 0.363890 0.237513 -0.679170 -0.676754 -0.410375 -0.302042 -0.353832 -0.658721 -0.235287 -0.218486 -0.294767 0.518311 -0.386818 -0.406832 0.405234 -0.338678 -0.352671 -0.640361 -0.638626 0.242626 0.239232 0.217271 0.242007 0.221508 0.236271 0.254614 0.222595 0.249049 0.257803 0.257686 0.265486 0.249066 0.249440 0.242626 0.230037 0.236228 0.257075 0.259387 0.254120 0.254003 0.240465 0.254556 0.254642 0.239781 1.00000 -1.93583600e+00 -4.09422260e-01 3.21514098e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9204 -1.0406 0.0817 5.0299 0.3337 -106.1650 -139.5161 -1.6403 -1.6289 5.8048 82.1162 -24.3825 -57.7336 -1.6403 -1.6289 5.8048 -422.2467 -16.2474 4.1552 23.8119 -2.0636 -4.1386 1.4598 3.3322 -1.7782 -14.7549 -8262.1856 -1462.6388 -386.9054 -183.3813 -46.5112 -161.1894 -67.4509 84.4749 -90.1877 -2322.8955 -2743.1039 -332.4757 96.4050 23.7482 -43.6469 0 -923.2726264 4.109E-9 6.153E-6 61.0513813,-18.1278272,-42.9235541,-1.2195578,-1.2110501,4.315709 C01 [X(C21H25N2)] -1.7123063 -0.4061342 0.0381003 @ 0.000009854 -0.000023405 0.000005866 -0.000005256 -0.000000982 -0.000001873 -0.000005712 -0.000005093 0.000027945 0.000000852 -0.000005636 -0.000004071 -0.000021569 0.000012148 -0.000019452 0.000006435 0.000004493 -0.000001136 0.000004737 -0.000004089 -0.000004426 -0.000000941 0.000006860 -0.000007425 0.000000918 -0.000002082 -0.000001833 0.000027970 0.000012622 0.000013018 -0.000005566 -0.000002360 -0.000005045 -0.000000470 0.000001826 -0.000003468 0.000000658 -0.000000593 -0.000002735 0.000000892 0.000001351 -0.000000720 -0.000015514 -0.000009394 -0.000003918 -0.000003616 -0.000010048 -0.000006135 -0.000003679 0.000009483 0.000005374 0.000003865 0.000001915 0.000000562 -0.000003964 0.000006245 0.000000573 0.000003560 0.000002755 0.000001358 0.000005114 -0.000003214 0.000000780 0.000003498 -0.000007375 0.000000030 0.000002636 0.000008203 0.000007902 0.000000677 -0.000001988 -0.000001515 0.000000002 -0.000000168 0.000000796 0.000002091 0.000002100 0.000003314 -0.000000400 0.000000079 -0.000000446 -0.000001519 -0.000002865 0.000002621 0.000001816 -0.000002508 0.000001869 0.000000054 -0.000001000 0.000001571 0.000000547 -0.000002725 0.000000207 0.000001026 -0.000001980 -0.000005095 -0.000002131 -0.000000474 -0.000002851 -0.000004272 -0.000000118 -0.000004953 0.000004423 -0.000000008 0.000000008 0.000000323 -0.000002980 -0.000001157 -0.000000846 -0.000002998 -0.000003829 -0.000003412 0.000004348 -0.000003868 0.000002144 -0.000002655 0.000000020 -0.000002388 0.000001296 -0.000001544 0.000000033 0.000000304 0.000003442 -0.000000110 0.000005169 -0.000002935 0.000001578 0.000004299 0.000006024 0.000000658 0.000001659 0.000005805 -0.000000358 0.000003666 -0.000000457 -0.000002002 0.000000184 -0.000000328 -0.000001755 0.000003216 -0.000000370 -0.000000880 0.000002514 0.000002501 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000103885 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.23809999999986 1 1 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28660.inp" -scrdir="/scratch/" chk=000103885-Freq.chk nprocshared=4 mem=7GB #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 000103885 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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| 0.000281 0.000051 0.121936 0.025000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.505330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.8504501387 280 652 280 82 82 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 48 48 48 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 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.890391 0.000000 2.378671 9.116596 0.000000 2.317400 10.413281 1.525626 0.000000 1.373260 8.076469 1.544782 2.385031 0.000000 1.439234 10.260196 2.398759 1.414438 2.319105 0.000000 3.460955 9.220174 1.560381 2.548196 2.552839 3.495853 0.000000 3.496735 9.104121 1.558413 2.550513 2.554806 3.514159 2.560009 0.000000 3.643190 11.741911 2.663644 1.402705 3.774742 2.437886 3.300264 3.291146 0.000000 2.520356 6.671037 2.589296 3.751389 1.417591 3.704383 3.172038 3.146178 5.108919 0.000000 2.565644 11.439519 3.749115 2.475372 3.683642 1.406549 4.746796 4.759686 2.872297 5.024543 0.000000 1.470556 8.679846 3.814381 3.716845 2.542636 2.546203 4.763234 4.860093 4.954243 3.150342 3.105662 0.000000 4.208740 12.800377 3.904456 2.426332 4.730351 2.786622 4.585030 4.580901 1.418556 6.134690 2.466251 5.263422 0.000000 3.793155 12.661141 4.318531 2.814382 4.691315 2.406832 5.170795 5.174978 2.463938 6.096744 1.416015 4.508718 1.416290 0.000000 3.190670 5.704872 3.931317 4.928336 2.554676 4.574528 4.540945 4.393887 6.320452 1.403562 5.737133 3.188231 7.213350 6.965275 0.000000 4.621648 4.270617 5.108951 6.255411 3.879465 5.996270 5.506914 5.374277 7.627960 2.535860 7.172036 4.533561 8.592764 8.393406 1.435468 0.000000 5.508809 3.726273 5.417155 6.764684 4.496433 6.777774 5.514656 5.510551 8.063082 3.081778 8.064037 5.686149 9.179515 9.176474 2.539823 1.437871 0.000000 5.515362 3.722274 6.376829 7.392276 5.028052 6.937209 6.870839 6.645270 8.784434 3.806688 7.972986 5.079509 9.636460 9.278536 2.474954 1.437421 2.448866 0.000000 7.512773 1.377933 7.794352 9.061158 6.712784 8.883915 7.962681 7.842659 10.401814 5.314228 10.062154 7.325485 11.438371 11.284052 4.327021 2.892697 2.468945 2.460928 0.000000 6.872276 2.458481 6.781427 8.149356 5.886180 8.161207 6.802997 6.784451 9.436036 4.470339 9.433699 6.948631 10.566886 10.562401 3.804920 2.470875 1.390762 2.819065 1.444797 0.000000 6.880895 2.458022 7.578953 8.684172 6.308267 8.298037 7.953442 7.744211 10.066666 5.005781 9.358076 6.461164 10.971662 10.654367 3.766773 2.477930 2.830829 1.391841 1.441562 2.468344 0.000000 9.723543 1.478631 9.625169 11.018205 8.764486 11.033010 9.554976 9.517338 12.286667 7.348033 12.288122 9.684011 13.439118 13.436316 6.593019 5.180230 4.269699 4.943194 2.482583 2.879010 3.816957 0.000000 9.728408 1.478485 10.219552 11.430817 9.061155 11.136484 10.429538 10.245374 12.791581 7.694831 12.226908 9.327564 13.768550 13.509706 6.569232 5.182653 4.948981 4.269350 2.480184 3.816895 2.877513 2.546065 0.000000 3.404739 9.441981 2.216885 2.792242 2.791695 3.442429 1.103442 3.531542 3.539690 3.458683 4.561049 4.533736 4.615444 5.036026 4.696893 5.698668 5.808807 6.990469 8.178816 7.089392 8.096452 9.832168 10.601720 0.000000 4.306102 10.137460 2.190986 2.818687 3.505015 4.028438 1.103850 2.800370 3.088731 4.201622 5.139269 5.679579 4.413447 5.270393 5.591699 6.532366 6.446942 7.915519 8.911957 7.693261 8.971794 10.381209 11.389267 1.787487 0.000000 4.019157 8.393160 2.213162 3.510521 2.855538 4.356033 1.104409 2.802307 4.339709 2.952966 5.681553 5.202441 5.656818 6.212720 4.257078 4.976111 4.738911 6.391894 7.193403 5.949099 7.347168 8.620416 9.667281 1.793565 1.784373 0.000000 3.469769 9.258911 2.214538 2.790629 2.800286 3.471887 3.531569 1.103407 3.515967 3.427275 4.579934 4.711238 4.599052 5.036160 4.460833 5.488549 5.813744 6.617175 7.989453 7.070682 7.752492 9.781307 10.301200 4.396229 3.814004 3.824896 0.000000 4.039757 8.253490 2.209756 3.510496 2.846832 4.364216 2.808030 1.104182 4.335230 2.912181 5.686071 5.279621 5.654204 6.213189 4.083224 4.813459 4.723946 6.130976 7.047379 5.918422 7.103595 8.570283 9.453998 3.825487 3.155305 2.597512 1.791547 0.000000 4.340372 10.023383 2.190998 2.829036 3.507737 4.052957 2.795415 1.103846 3.089109 4.179252 5.161679 5.766935 4.420648 5.286232 5.469566 6.415384 6.436039 7.715136 8.796916 7.668504 8.780220 10.337017 11.212617 3.813844 2.581953 3.135480 1.787686 1.786205 0.000000 4.498568 12.049705 2.976126 2.181498 4.352588 3.439751 3.299059 3.277776 1.095177 5.558982 3.967413 5.886243 2.184634 3.454465 6.864936 8.080503 8.340594 9.322289 10.745292 9.677338 10.544060 12.474808 13.178744 3.715235 2.742460 4.262025 3.672607 4.252214 2.725118 0.000000 3.410032 6.480284 2.681308 4.102362 2.102595 4.392209 2.880761 2.959157 5.342401 1.096002 5.776794 4.207460 6.528091 6.704661 2.139614 2.766056 2.758958 4.183035 5.190751 4.107812 5.184426 6.948482 7.654193 3.362501 3.826801 2.318016 3.486891 2.406886 3.880454 5.584590 0.000000 2.907741 11.527470 4.596657 3.476824 4.214003 2.201136 5.606488 5.617399 3.966098 5.423268 1.093946 2.899164 3.454236 2.180917 5.894825 7.309312 8.344121 7.934880 10.161048 9.675263 9.324534 12.479313 12.199214 5.332909 6.106203 6.473234 5.349962 6.474410 6.126478 5.061150 6.302378 0.000000 2.105762 9.667869 4.426031 3.974420 3.384188 2.626975 5.308373 5.578366 5.018206 4.169971 2.678417 1.099626 5.042171 4.064812 4.262913 5.580979 6.733129 6.053215 8.327890 7.983880 7.418105 10.694238 10.263248 4.933489 6.133696 5.893744 5.423251 6.129587 6.377672 6.037308 5.189067 2.175473 0.000000 2.137358 8.476791 4.347820 4.306666 3.035082 3.165030 5.485720 5.103051 5.527292 3.433793 3.630346 1.104780 5.809564 5.015145 3.186865 4.443221 5.715594 4.786889 7.144293 6.910770 6.162079 9.565092 9.020806 5.418069 6.390720 5.847295 4.737935 5.470443 6.067537 6.449836 4.520123 3.313645 1.790267 0.000000 2.116301 7.973162 4.168558 4.348642 2.764435 3.348056 4.833710 5.287262 5.643477 2.964986 4.019931 1.102460 6.069200 5.391439 2.762567 3.960906 5.108567 4.456694 6.642154 6.308472 5.792906 8.980638 8.612397 4.485672 5.846624 5.103336 5.297655 5.527497 6.233434 6.502182 3.987649 3.829479 1.783364 1.803427 0.000000 5.301974 13.828779 4.825729 3.419937 5.774533 3.880934 5.368474 5.358810 2.179818 7.165076 3.450361 6.345126 1.094381 2.174936 8.279309 9.645331 10.182139 10.711262 12.473352 11.564329 12.038705 14.427652 14.821483 5.416504 5.011022 6.440439 5.389539 6.434992 5.012076 2.512117 7.491369 4.347182 6.074121 6.876604 7.150602 0.000000 4.716494 13.600077 5.411516 3.908802 5.717584 3.403454 6.236545 6.238617 3.450509 7.107111 2.172372 5.220852 2.176299 1.094512 7.895263 9.329983 10.176557 10.138044 12.222219 11.556315 11.524521 14.422201 14.394564 6.041521 6.303967 7.287576 6.037723 7.286106 6.318192 4.351167 7.760762 2.500328 4.605018 5.667517 6.118664 2.496311 0.000000 2.991585 6.206220 4.356362 5.062093 2.844682 4.412325 5.159443 4.916918 6.454306 2.158979 5.382692 2.540435 7.160724 6.706275 1.096257 2.136599 3.472988 2.598426 4.854700 4.607375 3.989451 7.255583 6.866405 5.210847 6.208191 5.064365 4.801046 4.798180 6.006331 7.139998 3.108295 5.351251 3.582326 2.319040 2.164700 8.248329 7.544200 0.000000 5.319067 4.594904 4.791437 6.231605 4.137269 6.452775 4.704915 4.836549 7.452487 2.810196 7.805825 5.763688 8.656161 8.805024 2.804485 2.201117 1.095183 3.452187 3.448932 2.138467 3.925843 4.877114 5.912389 5.086018 5.562647 3.827268 5.304631 3.982736 5.666734 7.617722 2.131368 8.219789 6.793340 5.929675 5.262912 9.611497 9.846294 3.874868 0.000000 5.308663 4.603096 6.549580 7.373807 5.093128 6.725975 7.202549 6.909027 8.766632 4.081053 7.614484 4.621216 9.479185 8.971425 2.678635 2.189222 3.446231 1.097149 3.449001 3.916214 2.148226 5.917118 4.893115 7.254904 8.265221 6.876711 6.758105 6.548811 8.006622 9.412129 4.694937 7.439184 5.513586 4.188897 4.050687 10.566279 9.752702 2.327636 4.367579 0.000000 7.606783 2.713018 7.221336 8.662510 6.512127 8.823258 7.071007 7.131994 9.882796 5.126305 10.144488 7.819177 11.088394 11.200928 4.681556 3.450790 2.144479 3.911536 2.204245 1.092545 3.465696 2.525031 4.186967 7.407178 7.867269 6.113415 7.518367 6.178193 7.912954 10.014105 4.560340 10.467217 8.852571 7.845711 7.188723 12.044805 12.226213 5.571781 2.437084 5.008681 0.000000 7.615120 2.719095 8.509345 9.535622 7.174902 9.041425 8.949253 8.691618 10.926875 5.936331 10.013312 7.032079 11.760176 11.348555 4.621910 3.456604 3.922939 2.147083 2.204573 3.468029 1.092227 4.193152 2.530648 9.053824 9.983357 8.387100 8.624166 8.093778 9.746711 11.458376 6.206691 9.879546 7.924803 6.639735 6.366772 12.838051 12.166600 4.643124 5.018009 2.452928 4.385876 0.000000 9.648457 2.144610 9.346627 10.778719 8.605910 10.899518 9.310551 9.071024 11.999018 7.207501 12.192981 9.745255 13.198052 13.281889 6.577444 5.218324 4.184836 5.163753 2.816937 2.867972 4.180254 1.105995 3.283436 9.705563 10.070046 8.351475 9.319817 8.073111 9.837020 12.118175 6.711695 12.455925 10.795515 9.598330 9.137348 14.155573 14.292145 7.313736 4.655909 6.175185 2.327712 4.678480 0.000000 9.626299 2.145201 9.441084 10.849395 8.636092 10.910356 9.201249 9.444173 12.096292 7.237311 12.182810 9.633751 13.268310 13.303974 6.590879 5.230180 4.195158 5.173085 2.822551 2.874955 4.186663 1.106078 3.281411 9.407685 10.009851 8.234341 9.823959 8.501797 10.226054 12.255237 6.771102 12.408245 10.614414 9.640954 8.866824 14.243161 14.301024 7.324230 4.663510 6.185010 2.328005 4.683067 1.797828 0.000000 10.770571 2.114098 10.719282 12.105897 9.839280 12.095618 10.651981 10.595816 13.379667 8.421814 13.334565 10.674281 14.524551 14.500616 7.617327 6.190924 5.350259 5.811849 3.378788 3.960642 4.572100 1.099215 2.568574 10.918440 11.474888 9.713164 10.836299 9.642849 11.413014 13.571132 8.043512 13.494629 11.672538 10.520545 9.955278 15.517349 15.476968 8.224364 5.976302 6.716394 3.612483 4.731036 1.783956 1.784034 0.000000 9.626261 2.144194 10.313649 11.453950 9.068960 11.056826 10.501742 10.499703 12.837165 7.743347 12.084269 9.093532 13.749611 13.405560 6.548740 5.227022 5.173848 4.189851 2.814992 4.181234 2.867764 3.283857 1.106027 10.561731 11.506227 9.792885 10.570516 9.778429 11.498469 13.289554 7.805937 11.983350 9.960679 8.826567 8.304326 14.819642 14.252407 6.741444 6.175918 4.677138 4.672122 2.330330 4.160896 3.751812 3.339000 0.000000 9.660722 2.144276 10.238432 11.398800 9.051906 11.058451 10.607910 10.176111 12.757247 7.726758 12.107157 9.224192 13.693971 13.396192 6.546974 5.226239 5.174389 4.190208 2.816347 4.183057 2.869352 3.280659 1.106092 10.838275 11.568661 9.901127 10.114870 9.418160 11.164309 13.174502 7.764735 12.045547 10.166096 8.792884 8.604832 14.747567 14.256221 6.742481 6.178517 4.676622 4.676103 2.332246 3.750305 4.158268 3.331667 1.797598 0.000000 10.774273 2.114445 11.168009 12.420425 10.060567 12.174411 11.313380 11.147851 13.768123 8.675852 13.287775 10.406581 14.779364 14.557445 7.600452 6.192861 5.816853 5.349565 3.377646 4.572924 3.959337 2.569231 1.099194 11.500616 12.244223 10.500477 11.232090 10.308716 12.082682 14.114315 8.560082 13.279837 11.345497 10.113175 9.679794 15.823534 15.455725 7.941857 6.708825 5.992257 4.725338 3.617841 3.339003 3.332494 2.117408 1.784290 1.784610 0.000000 C21H25N2(1+) 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 0 280.23809999999986 AuxInfo=1/0/N:7,8,22,23,12,13,14,9,11,17,18,15,20,21,10,16,19,4,6,5,3,2,1/E:(1,2)(3,4)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s3;s4;s5;s6;s1;s9;s11s13;s10;s15;s16;s16;s2;s17s19;s18s19;s2;s2;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8391807 0.0870324 0.0805900 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= 17766 NPrTT= 89811 LenC2= 14214 LenP2D= 44083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.910903732360 -923.032446100132 -0.121542367772 -923.082955821215 -0.050509721082 -922.427514440498 0.655441380717 -923.174891008160 -0.747376567662 -922.680233769229 0.494657238931 -923.246312209527 -0.566078440298 -923.269609770846 -0.023297561319 -923.272036911290 -0.002427140445 -923.272437787627 -0.000400876336 -923.272455395695 -0.000017608068 -923.272461303079 -0.000005907384 -923.272657446539 -0.000196143460 -923.272657883648 -0.000000437110 -923.272657674504 0.000000209145 -923.272657924062 -0.000000249558 -923.272657975413 -0.000000051351 -923.272657977087 -0.000000001674 -923.272657977447 -0.000000000360 -923.272657977458 -0.000000000011 -923.272657977 20 9.184196050775e+02 -5.638564192352e+03 2.039021479158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945516. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.85D+03 8.07D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.07D+03 8.86D+00. 144 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.98D+00 3.15D-01. 144 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.63D-03 3.52D-03. 82 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.25D-07 2.90D-05. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 8.11D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.57D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 749.762 12.993 227.984 0.616 -3.334 124.318 1908.892 67.728 451.749 8.608 -8.389 197.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4949.200S 2017-07-29T06:59:55.000+02:00 -14.18970 -14.15303 -10.08660 -10.06983 -10.05794 -10.05506 -10.04719 -10.04220 -10.03300 -10.03254 -10.02736 -10.02697 -10.02315 -10.02225 -10.02055 -10.01742 -10.01724 -10.01437 -10.01103 -10.00911 -10.00593 -9.99713 -9.99520 -1.03618 -0.98980 -0.89220 -0.88953 -0.86957 -0.84008 -0.80324 -0.79700 -0.79418 -0.78041 -0.76651 -0.76562 -0.73043 -0.72722 -0.69558 -0.67926 -0.66724 -0.65775 -0.63449 -0.62015 -0.61364 -0.58922 -0.57477 -0.56300 -0.55769 -0.54438 -0.53458 -0.52898 -0.52575 -0.51465 -0.51018 -0.50677 -0.49497 -0.49317 -0.49203 -0.49078 -0.48659 -0.47650 -0.46975 -0.46710 -0.45475 -0.45341 -0.44745 -0.44516 -0.44336 -0.44104 -0.43132 -0.42399 -0.41660 -0.41170 -0.40900 -0.40339 -0.39629 -0.39472 -0.35599 -0.34184 -0.32940 -0.31793 -0.28255 -0.22455 -0.15041 -0.14483 -0.14100 -0.12145 -0.08397 -0.04344 -0.03871 -0.03385 -0.02518 -0.01963 -0.01001 -0.00695 -0.00476 -0.00326 -0.00098 0.00494 0.00711 0.01795 0.02000 0.02689 0.03094 0.03257 0.03617 0.04128 0.04455 0.04686 0.05010 0.05493 0.05758 0.06551 0.06808 0.07201 0.07807 0.08461 0.08714 0.09258 0.09415 0.09735 0.10106 0.10884 0.11371 0.11515 0.11850 0.12284 0.12855 0.13927 0.14539 0.14997 0.15444 0.15899 0.16182 0.16547 0.17213 0.17918 0.18990 0.19533 0.19784 0.19936 0.20449 0.21077 0.21562 0.21969 0.22174 0.22952 0.23319 0.23611 0.24360 0.24568 0.25036 0.25386 0.25910 0.26188 0.26725 0.27008 0.27378 0.27605 0.28015 0.28510 0.28703 0.29853 0.30151 0.30563 0.30986 0.31304 0.31530 0.31976 0.32738 0.33062 0.33861 0.34166 0.34428 0.35415 0.36432 0.37103 0.37991 0.38633 0.38940 0.40335 0.41323 0.42280 0.43251 0.43625 0.43955 0.45904 0.47196 0.47661 0.48666 0.49491 0.50882 0.52180 0.53771 0.53937 0.55446 0.55494 0.56314 0.56906 0.60237 0.61519 0.62936 0.63836 0.65300 0.66170 0.66684 0.73594 0.75340 0.77402 0.78850 0.80888 0.81509 0.82486 0.83361 0.84417 0.85031 0.85288 0.85983 0.86071 0.88462 0.90672 0.91608 0.92502 0.93196 0.94093 0.94605 0.95972 0.97498 0.97767 0.98994 1.00067 1.00505 1.01314 1.02572 1.03167 1.03336 1.04267 1.05071 1.05517 1.06780 1.10389 1.10745 1.12435 1.15458 1.16130 1.16776 1.19478 1.20569 1.21620 1.25913 1.26726 1.31934 1.35467 1.38477 1.39620 1.43280 1.45943 22.17765 22.27851 22.36438 22.41660 22.42257 22.43385 22.45152 22.45532 22.46882 22.48310 22.49533 22.51384 22.52163 22.57164 22.58042 22.60423 22.64367 22.64951 22.66256 22.69701 22.69828 31.39852 31.42663 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.200107 -0.133139 -0.061330 0.335592 0.363805 0.237484 -0.679097 -0.676748 -0.410303 -0.302274 -0.353872 -0.658809 -0.235305 -0.218509 -0.294690 0.518302 -0.386878 -0.406720 0.405170 -0.338626 -0.352647 -0.640098 -0.638804 0.242632 0.239193 0.217283 0.241973 0.221504 0.236269 0.254616 0.222753 0.249064 0.257846 0.257691 0.265501 0.249069 0.249445 0.242623 0.230062 0.236189 0.257073 0.259339 0.254061 0.253929 0.240410 0.254583 0.254673 0.239820 1.00000 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 N N C C C C C C C C C C C C C C C C C C C C C -0.200107 -0.133139 -0.061330 0.335592 0.363805 0.237484 0.020011 0.022999 -0.155686 -0.079521 -0.104808 0.122228 0.013764 0.030936 -0.052067 0.518302 -0.156816 -0.170532 0.405170 -0.081553 -0.093308 0.108302 0.110272 1.00000 1.72078830e+00 -3.64269945e-01 -7.46425904e-02 7.49761538e+02 1.29928604e+01 2.27984337e+02 6.15706300e-01 -3.33400502e+00 1.24318274e+02 -6.1525 -0.0006 0.0003 0.0011 0.9393 10.1233 22.1534 24.7883 39.8895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0878 24.7303 39.8830 56.7376 70.3895 88.9966 113.2485 140.6387 142.1416 148.3919 159.5026 175.0851 179.8331 207.0404 216.1055 237.5261 249.1891 256.1899 265.1120 280.1916 308.2893 325.7560 346.4120 354.1872 381.0135 389.6497 410.9364 429.9719 467.9691 483.2767 504.9189 519.2935 536.5671 543.6886 565.2910 575.6623 615.2311 630.0417 684.5366 696.0353 726.1086 745.1234 754.9134 766.5416 768.2919 802.0036 826.0694 832.0739 869.4639 874.3041 905.3846 931.5815 932.5775 941.5541 945.7391 950.7421 969.9787 976.6531 984.6468 995.3667 1009.3744 1014.4844 1027.5394 1052.6333 1065.0215 1092.8956 1115.0406 1116.1808 1124.9868 1127.6657 1131.4218 1138.4983 1165.7063 1180.3765 1185.9466 1208.8828 1213.8453 1236.8771 1243.5825 1262.6340 1289.7058 1294.1907 1309.2063 1336.2184 1368.6327 1383.3691 1388.8799 1393.9170 1403.8790 1409.8695 1434.3567 1438.9025 1450.5484 1456.0280 1459.5708 1462.6632 1462.9769 1469.1852 1475.4716 1476.4070 1480.3039 1483.1392 1485.3761 1487.7930 1492.6269 1499.5477 1519.7822 1529.0462 1550.3582 1593.8499 1609.7899 1622.2219 1643.5694 2976.6255 2981.4224 2990.8513 2992.4508 2996.9883 3055.6262 3058.2661 3089.1431 3089.3135 3093.8104 3098.0793 3101.5643 3124.0089 3125.3719 3127.4771 3128.1744 3134.1447 3140.9829 3142.4915 3144.2410 3150.8691 3163.0508 3179.0555 3179.4560 3181.9775 3.1292 4.4806 4.0869 3.7908 1.9584 3.5438 2.9722 1.3267 3.0134 3.6678 1.9667 3.3268 1.4415 1.2040 1.4109 1.4172 2.4738 1.9664 2.7820 2.4174 2.6138 2.5611 4.1425 2.9730 3.6113 3.0660 4.3532 2.8473 3.4158 3.7057 4.0433 2.2890 4.5432 4.3201 3.5098 4.3983 3.8445 6.2591 4.6959 5.3557 4.8549 3.7216 2.6478 1.7132 3.1742 1.2898 3.5412 1.9298 1.3819 1.8086 3.0250 2.8634 2.9089 1.4925 1.2341 1.3814 1.3509 1.3685 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