Gaussian 09 GINC-KIMIK2066 CBGUSER 000108562 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7111.inp" -scrdir="/scratch/" chk=000108562.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108562 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 14 14 14 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 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 4 5 14 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 48 18 49 19 50 20 21 1.4429 1.4631 1.3727 1.1605 1.1606 1.5264 1.097 1.0971 1.5264 1.0965 1.0969 1.5327 1.0951 1.0977 1.533 1.096 1.0975 1.5309 1.0954 1.0966 1.531 1.0958 1.0967 1.5302 1.0971 1.0973 1.5301 1.097 1.0972 1.5209 1.0965 1.0966 1.5209 1.0965 1.0966 1.3398 1.0864 1.0945 1.0945 1.0945 1.0946 1.0946 1.0944 1.4503 1.0855 1.3468 1.0906 1.4284 1.4273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 6 6 22 1 1 1 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 15 15 38 11 11 11 16 16 40 1 1 17 12 12 12 43 43 44 13 13 13 46 46 47 14 14 18 17 17 19 18 18 20 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 14 14 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 18 49 49 19 50 50 20 21 21 116.7178 121.8836 120.4688 110.7619 111.9385 109.9857 109.1841 109.5283 105.2852 110.762 111.6657 109.4459 108.8631 109.5001 106.4968 112.6955 111.9199 107.8439 109.5537 108.7321 105.8006 112.6835 111.2996 108.0138 109.6479 108.8907 106.0472 111.1321 110.5772 109.6293 108.5546 109.5511 107.3095 111.1192 110.5323 109.5274 108.9403 109.4627 107.1695 113.3675 109.3917 109.114 109.0871 108.9126 106.7546 113.3593 109.3818 109.115 109.0885 108.9221 106.7619 113.5554 109.3056 109.3288 108.9615 108.6449 106.8245 113.5562 109.2992 109.3249 108.963 108.6495 106.8283 127.4364 112.6761 119.831 110.8878 110.8574 110.3467 108.2981 108.1688 108.1852 110.8922 110.8539 110.3513 108.2948 108.1694 108.1823 122.9992 119.6076 117.3922 126.6231 114.9422 118.4347 118.5971 122.2215 119.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 A90 A91 2 3 2 3 20 21 20 21 19 19 19 19 47 4 47 4 -1 -1 -2 -2 180.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3256 179.866 179.9425 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 5 5 5 14 14 14 4 4 4 14 14 14 4 4 5 5 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 42 42 14 14 49 49 17 17 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 22 23 6 22 23 7 24 25 7 24 25 17 42 17 42 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 49 18 49 19 50 19 50 20 21 20 21 -111.5633 10.5472 127.2204 57.4426 179.5531 -63.7737 -133.3931 -11.8831 105.7809 57.436 178.946 -63.39 29.9994 -152.7699 -161.3996 15.8311 61.9232 -62.0871 -178.0557 -61.784 174.2057 58.237 -176.5908 59.3988 -56.5698 61.9322 -61.7167 -177.7422 -61.2131 175.138 59.1125 -177.2739 59.0772 -56.9483 177.3158 -62.0535 56.0663 -57.378 63.2528 -178.6274 57.808 178.4388 -63.4414 177.3149 -61.606 56.2526 -58.1254 62.9537 -179.1878 57.4947 178.5737 -63.5677 -178.7408 59.272 -57.1787 59.4425 -62.5448 -178.9955 -57.4455 -179.4328 64.1165 -178.7415 59.2824 -57.1721 59.249 -62.7272 -179.1816 -57.6411 -179.6173 63.9283 177.0786 -61.0301 55.5775 -60.7645 61.1268 177.7345 55.4038 177.2951 -66.0972 177.0749 -61.0361 55.5702 -60.7855 61.1035 177.7099 55.3974 177.2865 -66.1072 -60.2643 60.0679 179.9022 177.6533 -62.0146 57.8198 61.6179 -178.0499 -58.2156 -60.2644 60.0642 179.8957 177.6599 -62.0116 57.8199 61.6166 -178.0548 -58.2234 -179.9891 -0.3631 2.9566 -177.4175 179.9999 -0.0124 0.3662 -179.6461 -179.9865 -0.0228 0.0262 179.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 13952 LenP2D= 42156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.46D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00316 0.00350 0.00357 0.00362 0.00366 0.00374 0.00413 0.00484 0.00489 0.00497 0.00737 0.01085 0.01443 0.02005 0.02156 0.02222 0.02763 0.02786 0.02927 0.03090 0.03414 0.03444 0.03469 0.03486 0.03508 0.03549 0.03551 0.03622 0.04141 0.04762 0.04795 0.04814 0.04814 0.04819 0.04848 0.04862 0.04869 0.04885 0.05417 0.05507 0.05542 0.05549 0.05596 0.05606 0.05644 0.07289 0.08321 0.08350 0.08416 0.08422 0.08432 0.08443 0.08638 0.08682 0.09299 0.09672 0.09766 0.09973 0.12039 0.12197 0.12258 0.12259 0.12269 0.12274 0.12288 0.12412 0.12942 0.13110 0.15505 0.15975 0.15999 0.16000 0.16001 0.16002 0.16006 0.16034 0.16054 0.20299 0.21317 0.21774 0.21903 0.21909 0.21925 0.21941 0.21944 0.21963 0.22020 0.22670 0.23048 0.23413 0.25112 0.25299 0.25773 0.26645 0.29159 0.29226 0.29339 0.29355 0.29410 0.29557 0.30137 0.30274 0.30296 0.31228 0.33888 0.33953 0.33987 0.33999 0.34003 0.34014 0.34026 0.34032 0.34054 0.34061 0.34063 0.34068 0.34073 0.34080 0.34118 0.34141 0.34175 0.34221 0.34256 0.34291 0.34292 0.34293 0.34297 0.34304 0.34333 0.34582 0.34796 0.35296 0.35511 0.36685 0.38021 0.39706 0.41313 0.41704 0.50480 0.54348 0.56772 1.21682 1.27455 RFO step: Lambda=-3.65959073D-08. 1 2 0.00131355 0.00000060 0.00000034 0.00000015 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 A89 A90 A91 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 2.80688 2.81306 2.58202 2.26588 2.26611 2.92766 2.08740 2.09192 2.92438 2.08686 2.09279 2.91892 2.09200 2.09549 2.91873 2.09564 2.09671 2.92054 2.09663 2.09980 2.92042 2.09553 2.09923 2.92134 2.09707 2.09752 2.92133 2.09752 2.09800 2.91739 2.09645 2.09651 2.91729 2.09584 2.09636 2.63954 2.07627 2.09063 2.09045 2.08878 2.09081 2.09041 2.08855 2.69074 2.06981 2.65249 2.07735 2.70709 2.71059 2.08613 2.11722 2.07937 1.98482 1.87734 1.89589 1.91415 1.91918 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0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00007 0.00016 -0.00001 -0.00006 0.00001 -0.00060 -0.00072 -0.00072 0.00005 -0.00007 -0.00007 0.00028 0.00041 0.00033 -0.00035 -0.00023 -0.00030 -0.00005 -0.00013 0.00060 0.00051 0.00026 0.00036 0.00027 0.00041 0.00051 0.00042 0.00032 0.00042 0.00034 0.00042 0.00043 0.00039 0.00030 0.00031 0.00027 0.00032 0.00033 0.00029 0.00053 0.00054 0.00050 0.00043 0.00044 0.00039 0.00045 0.00046 0.00042 0.00021 0.00017 0.00018 0.00021 0.00017 0.00018 0.00018 0.00015 0.00016 0.00000 0.00002 -0.00002 0.00005 0.00006 0.00003 -0.00002 0.00000 -0.00004 0.00030 0.00032 0.00030 0.00033 0.00035 0.00033 0.00030 0.00032 0.00031 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 0.00000 0.00012 0.00008 0.00020 -0.00011 0.00019 -0.00023 0.00007 0.00066 -0.00025 0.00036 -0.00055 0.00004 -0.00003 0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00007 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00008 0.00001 -0.00010 -0.00017 -0.00009 0.00013 0.00001 0.00013 0.00000 0.00004 0.00001 -0.00011 0.00002 0.00004 -0.00001 -0.00017 -0.00002 0.00017 0.00001 0.00001 0.00002 -0.00010 0.00004 0.00009 0.00000 -0.00002 -0.00001 0.00008 -0.00009 -0.00009 0.00002 0.00003 0.00005 0.00009 -0.00003 -0.00005 -0.00006 -0.00001 0.00005 -0.00006 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00007 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00007 0.00002 -0.00012 0.00010 -0.00006 -0.00004 0.00010 -0.00005 -0.00005 0.00009 0.00003 -0.00081 -0.00097 -0.00095 -0.00032 -0.00048 -0.00047 -0.00037 -0.00032 -0.00037 -0.00085 -0.00079 -0.00085 0.00030 0.00018 0.00078 0.00066 0.00019 0.00032 0.00021 0.00041 0.00054 0.00044 0.00033 0.00046 0.00036 0.00046 0.00049 0.00044 0.00040 0.00044 0.00038 0.00037 0.00041 0.00035 0.00064 0.00067 0.00062 0.00050 0.00052 0.00047 0.00053 0.00056 0.00051 0.00042 0.00038 0.00040 0.00040 0.00037 0.00039 0.00038 0.00035 0.00036 0.00001 0.00003 -0.00001 0.00005 0.00007 0.00003 -0.00003 -0.00002 -0.00006 0.00037 0.00039 0.00037 0.00039 0.00041 0.00039 0.00036 0.00038 0.00037 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00009 -0.00006 -0.00007 -0.00009 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 0.00002 0.00010 0.00014 0.00022 -0.00019 0.00003 -0.00027 -0.00006 0.00064 -0.00022 0.00043 -0.00043 2.80692 2.81303 2.58210 2.26587 2.26608 2.92766 2.08740 2.09194 2.92439 2.08689 2.09279 2.91900 2.09201 2.09549 2.91879 2.09564 2.09672 2.92050 2.09664 2.09981 2.92040 2.09554 2.09925 2.92135 2.09708 2.09754 2.92137 2.09752 2.09802 2.91740 2.09646 2.09653 2.91729 2.09585 2.09638 2.63949 2.07631 2.09063 2.09046 2.08880 2.09082 2.09042 2.08856 2.69076 2.06984 2.65244 2.07737 2.70710 2.71058 2.08621 2.11723 2.07927 1.98465 1.87724 1.89601 1.91416 1.91931 1.86850 1.98490 1.88002 1.89429 1.91882 1.91285 1.86916 1.99040 1.91188 1.87602 1.91236 1.91106 1.85717 1.99866 1.90465 1.87817 1.91058 1.90972 1.85658 1.96882 1.91205 1.91174 1.90031 1.90571 1.86213 1.96715 1.91350 1.91033 1.90262 1.90530 1.86195 1.97518 1.90717 1.91020 1.90686 1.90648 1.85403 1.97593 1.90770 1.90972 1.90577 1.90591 1.85489 1.97042 1.90553 1.90601 1.91064 1.91233 1.85535 1.97003 1.90577 1.90590 1.91171 1.91159 1.85531 2.22176 1.99648 2.06494 1.93823 1.93694 1.94580 1.87781 1.88110 1.88115 1.93780 1.93797 1.94492 1.87883 1.88105 1.88050 2.11014 2.11099 2.06205 2.19259 2.05963 2.03097 2.11158 2.10991 2.06170 3.13660 3.10460 3.15029 3.14060 -1.78338 0.33971 2.35651 1.39155 -2.76855 -0.75174 -1.76225 0.36891 2.38706 1.34674 -2.80529 -0.78714 0.01347 -3.12772 -3.09492 0.04708 1.12494 -1.02528 -3.03626 -0.97750 -3.12772 1.14449 -3.02779 1.10517 -0.90581 1.10573 -1.04252 -3.05025 -1.00382 3.13112 1.12339 -3.05385 1.08109 -0.92664 3.14123 -1.02216 1.01476 -0.99199 1.12780 -3.11846 1.03873 -3.12466 -1.08774 3.11943 -1.04112 0.99561 -1.01871 1.10393 3.14066 1.00953 3.13218 -1.11428 -3.13538 1.01883 -1.00469 1.02138 -1.10760 -3.13112 -1.00551 -3.13449 1.12518 -3.14038 1.01433 -1.01026 1.01401 -1.11447 -3.13906 -1.01372 3.14099 1.11640 -3.12959 -1.00018 1.02167 -1.00044 1.12897 -3.13236 1.02083 -3.13294 -1.11109 -3.14119 -1.01050 1.01138 -1.01163 1.11906 3.14093 1.00975 3.14044 -1.12087 -1.04113 1.04682 -3.13916 3.11552 -1.07972 1.01749 1.08724 -3.10799 -1.01079 -1.03851 1.05111 -3.13558 3.11733 -1.07623 1.02026 1.08891 -3.10465 -1.00816 3.13064 -0.00864 -0.01137 3.13253 -3.13579 0.00514 0.00355 -3.13870 3.13901 -0.00198 -0.00194 3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.004960 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.940420e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 4 5 14 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 48 18 49 19 50 20 21 1.4853 1.4886 1.3663 1.1991 1.1992 1.5493 1.1046 1.107 1.5475 1.1043 1.1075 1.5446 1.107 1.1089 1.5445 1.109 1.1095 1.5455 1.1095 1.1112 1.5454 1.1089 1.1109 1.5459 1.1097 1.11 1.5459 1.11 1.1102 1.5438 1.1094 1.1094 1.5438 1.1091 1.1093 1.3968 1.0987 1.1063 1.1062 1.1053 1.1064 1.1062 1.1052 1.4239 1.0953 1.4036 1.0993 1.4325 1.4344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 1 1 1 6 6 22 1 1 1 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 15 15 38 11 11 11 16 16 40 1 1 17 12 12 12 43 43 44 13 13 13 46 46 47 14 14 18 17 17 19 18 18 20 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 14 14 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 18 49 49 19 50 50 20 21 21 119.5267 121.3076 119.1394 113.7218 107.5635 108.6264 109.6728 109.9612 107.0569 113.7244 107.7164 108.5411 109.939 109.596 107.0952 114.0514 109.544 107.4783 109.5696 109.4952 106.4067 114.5205 109.1262 107.6063 109.4683 109.4198 106.3751 112.8005 109.5572 109.5397 108.8786 109.1876 106.6896 112.7045 109.6369 109.4568 109.0154 109.1658 106.679 113.1726 109.27 109.4446 109.2554 109.2338 106.2283 113.2121 109.304 109.4174 109.1935 109.2014 106.2771 112.8967 109.1784 109.2062 109.4722 109.5684 106.3038 112.8758 109.192 109.1999 109.5325 109.5259 106.3006 127.2916 114.3942 118.3141 111.0517 110.977 111.4883 107.5905 107.7795 107.782 111.0279 111.0365 111.4365 107.6491 107.7757 107.745 120.9012 120.9482 118.1505 125.6248 118.0148 116.3603 120.988 120.8908 118.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 2 3 2 20 21 20 19 19 19 47 4 47 -1 -1 -2 179.7172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8835 180.4931 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 5 5 5 14 14 14 4 4 4 14 14 14 4 4 5 5 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 42 42 14 14 49 49 17 17 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 22 23 6 22 23 7 24 25 7 24 25 17 42 17 42 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 49 18 49 19 50 19 50 20 21 20 -102.134 19.5195 135.0729 79.7482 -158.5983 -43.0449 -100.9479 21.1548 136.7896 77.2109 -160.6863 -45.0515 0.7546 -179.2155 -177.3703 2.6595 64.4437 -58.7624 -173.9769 -56.03 -179.2361 65.5494 -173.4987 63.2952 -51.9194 63.3273 -59.7601 -174.7913 -57.5379 179.3747 64.3435 -174.9944 61.9181 -53.1131 179.9422 -58.6039 58.1057 -56.8656 64.5883 -178.7021 59.4843 -179.0618 -62.3522 178.706 -59.6735 57.0213 -58.3911 63.2294 179.9243 57.8201 179.4407 -63.8645 -179.6448 58.3731 -57.5638 58.5175 -63.4646 -179.4016 -57.6098 -179.5919 64.4712 -179.9517 58.0942 -57.9052 58.0762 -63.8779 -179.8773 -58.1024 179.9435 63.9442 -179.3115 -57.3045 58.5385 -57.3212 64.6858 -179.4712 58.4898 -179.5032 -63.6602 -179.9769 -57.8972 57.9461 -57.961 64.1187 179.962 57.8559 179.9356 -64.2211 -59.6474 59.9817 -179.8566 178.511 -61.8599 58.3018 62.299 -178.0719 -57.9103 -59.4973 60.2292 -179.6506 178.6146 -61.659 58.4612 62.3962 -177.8773 -57.7571 179.3713 -0.5011 -0.6595 179.468 -179.6571 0.2929 0.2188 -179.8311 179.8153 -0.1011 -0.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.186135 0.000000 5.836682 4.459761 0.000000 1.442943 7.840029 5.698281 0.000000 1.463110 8.222604 7.242108 2.474093 0.000000 2.444044 7.731210 5.681056 1.526366 3.477833 0.000000 2.460515 8.201940 7.565470 3.642023 1.526449 4.821574 0.000000 2.989492 8.409273 6.986245 2.546459 3.498728 1.532748 4.986865 0.000000 3.000204 8.478660 7.295110 3.838603 2.546533 5.267589 1.532967 5.792935 0.000000 4.406264 8.723524 7.416417 3.897054 4.988688 2.526802 6.452640 1.530865 7.294413 0.000000 4.416393 8.886214 8.093836 5.341182 3.897126 6.752083 2.526866 7.258171 1.530958 8.746285 0.000000 5.407571 9.691663 8.837746 5.102728 5.658808 3.907781 7.101977 2.557984 8.137257 1.530200 9.538275 0.000000 5.414460 9.523930 8.299130 6.083822 5.102708 7.566571 3.907789 8.274592 2.557895 9.763329 1.530144 10.674899 0.000000 1.372686 5.846398 5.057125 2.461453 2.462060 2.990676 2.985061 3.573677 3.573175 4.730048 4.725709 5.752411 5.751211 0.000000 6.804524 10.335751 9.552475 6.416880 7.154700 5.078045 8.590614 3.920228 9.611146 2.552427 11.016848 1.520923 12.136709 7.033203 0.000000 6.812024 10.266582 9.404776 7.571129 6.416916 9.036655 5.078088 9.698463 3.920222 11.185929 2.552408 12.047153 1.520944 7.029681 13.518476 0.000000 2.432098 4.871503 3.739808 3.012210 3.720741 3.323799 4.119559 4.250224 4.370570 5.167229 5.399527 6.366702 6.188345 1.339762 7.484616 7.434952 0.000000 3.755658 3.443909 3.499045 4.439062 4.889920 4.544489 5.081479 5.319376 5.399121 6.004611 6.172945 7.110148 6.961034 2.452554 8.085095 8.033539 1.450347 0.000000 4.927414 2.588841 2.587953 5.391946 6.150270 5.391827 6.318087 6.310900 6.455300 6.826137 7.142722 8.008786 7.740252 3.709558 8.834652 8.749209 2.499558 1.346779 0.000000 6.140766 1.160450 3.510824 6.729206 7.251791 6.659460 7.303228 7.429971 7.528082 7.823746 8.047649 8.883056 8.673580 4.833359 9.605371 9.528672 3.772588 2.386565 1.428393 0.000000 5.290068 3.512182 1.160630 5.408444 6.647545 5.398715 6.911607 6.563822 6.807342 7.038445 7.570465 8.375269 7.947048 4.312014 9.145259 9.022908 2.973343 2.429200 1.427333 2.462868 0.000000 2.113826 8.919273 6.672270 1.096995 2.536093 2.152587 3.744462 2.798085 3.866319 4.189549 5.391465 5.238896 6.080051 3.378055 6.592430 7.579290 4.067351 5.501118 6.471712 7.810420 6.452395 0.000000 2.089907 7.643362 4.990992 1.097059 3.245012 2.157039 4.106401 3.487146 3.917321 4.678770 5.335730 6.006203 5.832864 2.797498 7.227282 7.329956 2.918762 4.337930 5.092045 6.495806 4.865648 1.743978 0.000000 2.127833 9.208750 7.845897 2.542198 1.096525 3.616185 2.148188 3.591371 2.788401 5.104901 4.181087 5.729912 5.228726 3.379826 7.235895 6.583126 4.540841 5.818677 7.025200 8.200002 7.374062 2.119856 3.317515 0.000000 2.100572 8.316583 7.768988 3.097055 1.096880 3.685475 2.156618 3.265673 3.487155 4.630084 4.678780 5.050457 6.006304 2.783085 6.546817 7.227555 4.112771 5.116597 6.432130 7.418479 7.081138 3.195953 4.024384 1.757438 0.000000 2.748712 6.764340 4.846839 2.185634 3.999302 1.095089 5.190572 2.161501 5.643238 2.742871 7.043769 4.185340 7.857339 2.763436 5.194794 9.285891 2.729424 3.751162 4.480920 5.708409 4.503020 3.077329 2.516030 4.376958 4.157413 0.000000 3.371576 8.423432 5.880689 2.135818 4.354745 1.097750 5.695205 2.152920 5.968540 2.734574 7.472372 4.161875 8.142407 3.990922 5.150982 9.645019 4.145992 5.353134 6.032916 7.335122 5.805316 2.443001 2.437416 4.287787 4.636339 1.748981 0.000000 2.749509 7.384004 7.280527 4.124737 2.178676 5.144979 1.095987 5.311064 2.163566 6.677057 2.750605 7.317681 4.191302 2.738079 8.756431 5.203015 3.791554 4.482567 5.730139 6.567181 6.501330 4.468825 4.542847 3.070025 2.504795 5.299353 6.113314 0.000000 3.391194 9.113836 8.661129 4.485093 2.137895 5.610692 1.097467 5.552746 2.154950 7.003385 2.734431 7.461304 4.162726 3.983250 8.968558 5.150896 5.174708 6.083779 7.344980 8.266506 7.991383 4.396989 5.041050 2.446227 2.441923 6.074032 6.462835 1.752315 0.000000 2.696652 7.951365 7.092523 2.822146 3.018785 2.174732 4.419023 1.095408 5.445218 2.147250 6.819706 2.783932 7.976225 3.082591 4.213712 9.327207 3.956804 4.899732 6.019588 7.032660 6.503864 3.197072 3.827713 3.367899 2.531489 2.526241 3.068898 4.597773 4.939016 0.000000 3.317572 9.404613 7.821955 2.761572 3.468300 2.163584 4.993471 1.096591 5.764614 2.160932 7.245855 2.784356 8.236708 4.213013 4.190759 9.665728 5.031678 6.209327 7.244750 8.405964 7.455080 2.564070 3.751202 3.237766 3.262767 3.066755 2.503276 5.511759 5.404110 1.765568 0.000000 2.695669 7.727591 6.250682 3.412300 2.818153 4.836147 2.174677 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1.109347 6.648301 11.168838 2.181435 7.470808 8.531881 9.557959 10.673526 9.716779 4.897159 5.690119 5.197629 6.248417 7.878220 7.254103 4.782110 4.437078 7.561356 6.936338 3.129943 2.578864 9.621963 9.148205 3.093757 2.533965 9.706366 9.250516 1.775203 0.000000 2.077048 5.878214 5.828745 3.445210 2.563104 4.219574 3.108109 4.733510 4.181450 5.915688 5.217975 6.809394 6.461960 1.098717 8.089682 7.619972 2.148021 2.661383 4.064937 4.965789 4.947775 4.161823 3.721688 3.590117 2.388335 3.983553 5.205454 2.620434 3.864914 4.086838 5.305596 3.979812 4.887257 5.732169 6.656035 4.944354 5.700550 6.372941 7.224220 6.331076 6.937011 0.000000 7.388095 12.060878 9.450938 6.729384 7.724631 5.307461 9.190217 4.285389 9.595060 2.841361 11.114364 2.198711 11.749005 8.059743 1.106312 13.270386 8.295045 9.302294 9.895495 11.049645 9.584957 6.864311 7.457638 7.083095 7.725965 5.470108 5.205368 9.869749 9.541570 4.808502 4.479155 9.449540 9.092872 3.155301 2.619778 11.685402 11.404363 3.108045 2.550364 11.624326 11.340526 8.680177 0.000000 7.076873 11.047659 9.006739 6.724105 7.431037 5.306285 8.966239 4.278728 9.626712 2.842786 11.154021 2.197696 11.982838 7.507124 1.106220 13.486915 7.715633 8.529720 9.115014 10.128887 8.977437 7.077086 7.483432 6.983081 7.207522 5.180244 5.508146 9.499933 9.308159 4.454032 4.810316 9.498970 9.294633 2.611898 3.173024 11.590250 11.428398 2.544863 3.108146 11.874575 11.715513 7.981265 1.785317 0.000000 7.726368 12.515871 10.466435 7.370102 7.783096 6.089242 9.247735 4.777656 9.865354 3.538181 11.346092 2.203479 12.142011 8.384852 1.105336 13.616589 8.824428 9.764669 10.500579 11.568171 10.418087 7.474948 8.252830 7.134859 7.570804 6.249882 6.267177 9.929865 9.416666 4.929986 4.933773 9.898913 9.370835 3.815294 3.820442 11.911219 11.481740 2.529209 2.528244 12.163234 11.742014 8.806370 1.786756 1.786710 0.000000 7.391015 12.457169 11.559204 7.707113 6.721329 9.174149 5.301809 9.572137 4.280639 11.094835 2.839420 11.720428 2.198435 8.010216 13.247388 1.106409 8.890108 9.690677 10.740112 11.635329 11.134489 7.063420 7.690505 6.857232 7.443422 9.860876 9.515489 5.483803 5.181063 9.411032 9.078853 4.807472 4.469647 11.658207 11.401439 3.160166 2.611508 11.570604 11.326269 3.108173 2.549968 7.993177 13.540806 13.744574 13.758944 0.000000 7.106884 11.262304 10.518570 7.452417 6.734839 8.989258 5.308265 9.642068 4.284275 11.172968 2.845179 11.992403 2.198386 7.476127 13.501407 1.106200 8.145603 8.785049 9.696843 10.498849 10.083259 7.008834 7.214538 7.096687 7.478740 9.528923 9.324663 5.193747 5.485496 9.496349 9.319751 4.466652 4.814303 11.601084 11.464215 2.618775 3.168032 11.859365 11.738768 2.545129 3.108107 7.476550 13.781810 13.883589 14.124513 1.786048 0.000000 7.736981 12.504363 11.175297 7.780200 7.374240 9.245888 6.087269 9.859712 4.777357 11.347661 3.537379 12.136062 2.202686 8.339198 13.620095 1.105211 8.997696 9.821788 10.708360 11.648808 10.903676 7.141025 7.544884 7.492295 8.248769 9.931633 9.406108 6.257193 6.250252 9.876713 9.374720 4.932397 4.933569 11.905573 11.500777 3.818074 3.814791 12.132128 11.748320 2.530092 2.525688 8.515261 13.786178 14.114803 14.225979 1.786691 1.786172 0.000000 2.791810 5.380534 3.065952 2.717924 4.261364 3.043009 5.022822 4.373831 5.275173 5.243883 6.471015 6.638880 7.158066 2.173530 7.677698 8.478576 1.095299 2.167644 2.763771 4.186476 2.646451 3.767156 2.224860 4.833023 4.657266 2.460186 3.518181 4.856769 6.061275 4.432316 5.101307 4.468627 5.750350 4.924476 5.526810 6.345616 7.305966 6.678037 7.138075 6.583220 7.511741 3.129128 7.914350 7.501910 8.653744 9.158791 8.411681 9.084823 0.000000 4.033335 3.480350 4.576873 4.987498 4.914084 5.490112 5.337812 6.312284 6.168158 7.186266 7.010511 8.253919 8.088285 2.667315 9.291620 9.114488 2.169390 1.099287 2.132804 2.640502 3.437641 5.932469 4.839570 5.892275 4.744499 4.831758 6.307374 4.627619 6.143211 5.818037 7.103691 5.694093 6.980980 6.682154 7.821930 6.487748 7.641283 7.884566 8.876796 7.731379 8.721063 2.400741 9.826014 8.935752 10.107395 9.640023 8.755274 9.938897 3.128192 0.000000 0.1736865 0.1520685 0.0897566 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= 252 254 255 255 255 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 13714 LenP2D= 41204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.66D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 248 249 249 249 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -865.796947268968 -865.972785567047 -0.175838298079 -866.109138053550 -0.136352486504 -865.077833045859 1.031305007691 -866.171977770284 -1.094144724425 -866.281332295648 -0.109354525364 -866.283900985677 -0.002568690029 -866.284895488706 -0.000994503029 -866.284962966976 -0.000067478270 -866.284969086423 -0.000006119447 -866.285406754443 -0.000437668020 -866.285408956021 -0.000002201577 -866.285406260989 0.000002695032 -866.285409618847 -0.000003357859 -866.285409737875 -0.000000119027 -866.285409741831 -0.000000003956 -866.285409742268 -0.000000000437 -866.285409742297 -0.000000000029 -866.285409742 18 8.629018644225e+02 -5.107418812271e+03 1.829399316620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237338 IEndB= 237338 NGot= 402653184 MDV= 402504579 LenX= 402504579 LenY= 402432314 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. -8.93607720e-03 4.27277802e+00 -4.07838810e-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 50 7 7 7 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 1 1 1 1 -0.000321625 0.006317336 -0.002830401 -0.000223949 -0.063284308 -0.052180900 0.002783056 -0.013140686 0.080475022 0.005244328 -0.013780139 0.021037164 -0.003866265 -0.003657822 -0.018168927 0.007609235 0.006564455 0.004939445 -0.004536493 0.006323656 0.003180663 0.004196538 -0.005570134 0.003232672 -0.002904090 -0.001278577 -0.006490177 0.001073102 0.003562548 -0.001789337 -0.001456000 0.000909310 0.003843706 -0.002932570 0.000704051 0.000051256 0.002831370 -0.000056645 0.001083733 -0.010356309 0.046303248 -0.020452054 0.002723085 -0.000358548 -0.000882588 -0.002652107 -0.000679587 -0.000294607 0.007346169 -0.055135322 0.015320325 -0.000790593 0.064264277 -0.007260161 0.000833205 -0.035564242 0.009672361 -0.000011821 0.052798414 0.051864768 -0.002195898 0.009132636 -0.073807096 -0.003038204 0.004623157 -0.004202895 -0.003308390 -0.005107668 0.007327756 0.002256168 -0.000826276 0.006719519 0.006006181 0.003517005 -0.008335257 -0.001781306 -0.006532996 -0.001928303 0.003310677 0.000830195 0.006815372 0.000804953 -0.005736312 -0.004262800 -0.002047702 0.006013631 -0.004665775 -0.004404568 -0.000643551 -0.007424446 -0.001051601 0.008470374 0.001206385 0.003211091 -0.005707550 0.004182839 0.000552557 0.006177335 0.005691720 0.000989658 -0.007861514 -0.000898528 0.003216642 0.000004523 0.007511423 -0.000447128 -0.005845996 -0.005769710 -0.002094872 0.006380973 -0.005269344 -0.003905227 -0.000137275 -0.007391432 -0.002843426 0.007906414 0.001049072 0.002649237 -0.005919267 0.004950091 0.002178310 0.005490455 0.006069828 -0.003393015 -0.002026506 -0.009538129 0.003831878 0.000582489 0.006407224 0.002800113 -0.006926378 -0.001236653 0.005447472 0.003110936 -0.004043636 -0.002807493 0.005738178 -0.004145887 -0.002302678 -0.005144471 -0.005091470 -0.006270189 -0.000867877 0.003846182 0.000141800 -0.001931833 0.008027329 -0.000093307 -0.002004118 -0.006145341 0.080475022 0.016185967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.313601755997 -866.313623485285 -0.000021729288 -866.313623426102 0.000000059184 -866.313623562028 -0.000000135926 -866.313623618230 -0.000000056202 -866.313623627262 -0.000000009032 -866.313623628028 -0.000000000766 -866.313623628073 -0.000000000045 -866.313623628112 -0.000000000039 -866.313623628 9 8.615122429612e+02 -5.031796466133e+03 1.792343884496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237338 IEndB= 237338 NGot= 402653184 MDV= 402504579 LenX= 402504579 LenY= 402432314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -14.067255 -14.007182 -14.002425 -9.974459 -9.965412 -9.960274 -9.957957 -9.945605 -9.944495 -9.940304 -9.922426 -9.919787 -9.915600 -9.911890 -9.908478 -9.903947 -9.901535 -9.900103 -9.899550 -9.889511 -9.887385 -0.907347 -0.832164 -0.821122 -0.767290 -0.752901 -0.744395 -0.721493 -0.716711 -0.694315 -0.668031 -0.655128 -0.617608 -0.603980 -0.575354 -0.557524 -0.546012 -0.537818 -0.528837 -0.525943 -0.512004 -0.485168 -0.468922 -0.441582 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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|50 H 1S|2S 1.15918 0.83110 0.82210 0.69377 1.13273 0.96482 0.97515 0.37690 0.02860 0.06000 1.16044 0.82965 0.95219 0.76172 0.84978 0.98455 0.86985 0.23951 0.17406 0.20747 1.16043 0.82964 0.95127 0.76642 0.86677 0.79900 1.03960 0.23616 0.22089 0.16885 1.17433 0.81417 0.73158 0.67025 0.90468 0.95492 0.77106 0.11067 0.24537 0.08597 1.17435 0.81416 0.73262 0.66650 0.90373 0.83966 0.88284 0.11172 0.15348 0.17289 1.17429 0.81418 0.72294 0.63307 0.84245 0.90676 0.91044 0.03379 0.16167 0.17978 1.17431 0.81418 0.72451 0.62428 0.84552 0.92195 0.88801 0.03651 0.20395 0.13842 1.17430 0.81423 0.72379 0.61891 0.87121 0.88247 0.90149 0.06064 0.13312 0.15958 1.17430 0.81424 0.72387 0.61958 0.87104 0.91324 0.87251 0.05992 0.17048 0.11950 1.17431 0.81423 0.72397 0.62068 0.85621 0.89351 0.90239 0.05630 0.14297 0.16510 1.17431 0.81422 0.72390 0.62068 0.85683 0.91472 0.87983 0.05731 0.18601 0.12007 1.17431 0.81428 0.72438 0.60791 0.86103 0.88783 0.90044 0.05630 0.15581 0.17313 1.17431 0.81428 0.72430 0.60879 0.86119 0.91478 0.87408 0.05632 0.18880 0.13930 1.17443 0.81418 0.77100 0.43587 0.77584 0.87146 0.93202 0.21374 -0.00159 0.13683 1.17426 0.81437 0.72490 0.68553 0.86550 0.91841 0.91660 0.13568 0.22934 0.22705 1.17426 0.81437 0.72491 0.68550 0.86608 0.91741 0.91711 0.13640 0.22910 0.22623 1.17425 0.81413 0.74360 0.49697 0.84664 0.89124 0.92150 0.24145 -0.00926 0.09436 1.17448 0.81387 0.76238 0.57305 0.73608 0.91755 0.92219 0.22280 0.00552 0.15789 1.17415 0.81428 0.73908 0.36098 0.91747 0.89659 0.85771 0.20848 -0.11128 -0.12009 1.17459 0.81368 0.78367 0.33775 0.79430 0.90859 0.82668 0.21610 0.17339 0.22567 1.17460 0.81361 0.78377 0.35867 0.80669 0.78487 0.93346 0.20276 0.26043 0.14052 0.51524 0.26042 0.51317 0.24761 0.51492 0.25822 0.51413 0.25280 0.51270 0.25428 0.51102 0.28002 0.51309 0.27218 0.51101 0.28290 0.51508 0.28551 0.51336 0.30459 0.51450 0.27944 0.51310 0.30353 0.51267 0.29286 0.51288 0.29853 0.51282 0.29570 0.51304 0.30077 0.51404 0.29246 0.51411 0.29250 0.51378 0.28805 0.51402 0.29221 0.51589 0.24503 0.51067 0.27803 0.51062 0.27627 0.51114 0.27150 0.51076 0.27982 0.51068 0.27676 0.51101 0.26942 0.51261 0.22331 0.51277 0.24574 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 50 N N N 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 H H H H -0.044341 -0.029220 -0.039026 -0.463014 -0.451924 -0.379367 -0.371632 -0.339743 -0.338667 -0.349679 -0.347885 -0.355430 -0.356160 -0.123773 -0.691651 -0.691362 -0.214879 -0.285813 0.262614 -0.254414 -0.259374 0.224340 0.239222 0.226865 0.233079 0.233018 0.208954 0.214732 0.206086 0.199414 0.182056 0.206068 0.183368 0.194478 0.188590 0.191484 0.186199 0.193497 0.193391 0.198169 0.193762 0.239075 0.211294 0.213110 0.217358 0.209423 0.212559 0.219569 0.264085 0.241493 0.00000 -6.33759926e-01 4.85391671e+00 -7.89693884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6109 12.3374 -2.0072 12.6030 -127.8076 -189.6930 -135.5029 4.9841 -1.2071 0.0314 23.1935 -38.6918 15.4983 4.9841 -1.2071 0.0314 -29.2719 429.8639 -7.3533 -36.8513 16.3925 3.7898 -21.6199 60.1111 44.5753 17.5204 -8289.7555 -10455.7482 -1039.9423 285.8491 -104.1943 363.7263 -592.0969 -96.4146 -48.0033 -2655.6646 -1544.4151 -1769.0015 -11.2581 -82.9084 147.0851 0 -866.3136236 5.1E-9 1.188E-5 17.2438312,-28.7664282,11.522597,3.705543,-0.8974432,0.0233814 C01 [X(C18H29N3)] -0.6337599 4.8539167 -0.7896939 @ 0.000026498 0.000066943 -0.000016630 0.000003625 0.000000724 -0.000007988 -0.000002335 -0.000001169 -0.000008910 0.000000923 -0.000017525 0.000019952 -0.000020980 -0.000021473 0.000011358 -0.000011200 -0.000006133 0.000014100 0.000011053 0.000004266 -0.000026455 0.000026904 0.000021975 -0.000009939 -0.000015021 0.000003002 0.000005414 -0.000014109 -0.000006337 -0.000001615 0.000009508 -0.000004415 0.000003241 -0.000004715 0.000001267 0.000003676 -0.000005697 0.000000096 0.000006450 0.000021785 -0.000050009 0.000008485 -0.000003553 -0.000006534 0.000007792 0.000005178 -0.000003017 -0.000005363 -0.000002570 0.000019712 -0.000034840 -0.000000378 -0.000037142 0.000019940 -0.000022032 0.000007494 0.000014613 0.000006612 0.000004386 -0.000017235 0.000008702 0.000008953 -0.000007937 -0.000001823 -0.000000880 -0.000016307 -0.000010627 0.000005832 0.000010550 0.000008134 0.000009876 0.000009205 0.000006729 -0.000002168 0.000008433 -0.000003358 -0.000002676 -0.000005061 0.000008209 -0.000001939 0.000000184 -0.000000006 -0.000002533 0.000001204 -0.000005042 0.000000055 0.000002421 -0.000005050 -0.000004410 -0.000002705 -0.000006219 -0.000000958 0.000011192 -0.000004381 -0.000009015 -0.000002640 0.000001096 0.000008533 -0.000000079 0.000004800 -0.000003240 0.000001572 0.000003496 -0.000000970 0.000008869 0.000000652 -0.000002433 0.000000308 -0.000003042 0.000004582 -0.000006189 0.000000368 0.000001465 -0.000002009 -0.000002478 0.000005904 0.000005788 -0.000000992 -0.000004929 0.000002761 0.000000746 0.000005357 0.000002517 -0.000004242 0.000004578 -0.000009290 0.000000622 0.000000336 0.000007056 0.000002805 -0.000002417 0.000003084 0.000001970 0.000007442 -0.000000253 -0.000000563 0.000002360 -0.000002773 -0.000002761 -0.000003654 -0.000003984 -0.000002283 -0.000001330 0.000004792 -0.000004194 -0.000011634 0.000003774 -0.000000765 0.000013799 -0.000010532 258.21269999999987 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000108562 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15279.inp" -scrdir="/scratch/" chk=000108562-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 000108562 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 14 14 14 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 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 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 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 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| 0.000250 0.000054 0.072804 0.024416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.6267070025 268 620 268 79 79 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 50 50 50 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 0 258.21269999999987 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.300167 0.000000 5.857508 4.543302 0.000000 1.485335 7.922873 5.557766 0.000000 1.488607 8.349572 7.324633 2.569346 0.000000 2.541239 8.173564 5.492334 1.549252 3.541190 0.000000 2.542524 8.723894 7.986801 3.529454 1.547513 4.813668 0.000000 3.145118 9.171523 6.866446 2.595502 3.571043 1.544627 5.015531 0.000000 3.143637 9.363718 8.082175 3.554312 2.600827 5.008693 1.544528 5.428990 0.000000 4.561542 9.721022 7.261774 3.970248 5.044195 2.573824 6.527932 1.545482 6.973006 0.000000 4.569581 10.049912 9.093471 5.036608 3.971765 6.525991 2.572256 6.971483 1.545418 8.515406 0.000000 5.564888 10.890284 8.740604 5.175816 5.692166 3.958564 7.167325 2.580435 7.730877 1.545909 9.236374 0.000000 5.570154 10.923205 9.540990 5.683026 5.181434 7.162256 3.957870 7.727827 2.580962 9.239106 1.545903 10.027585 0.000000 1.366345 5.968790 5.091896 2.486421 2.462450 3.275609 3.223677 4.039117 3.982899 5.242134 5.191001 6.309457 6.256448 0.000000 6.960083 11.631131 9.403711 6.512297 7.188222 5.148744 8.683682 3.958622 9.248065 2.574943 10.762504 1.543819 11.525553 7.581766 0.000000 6.972841 11.797315 10.724272 7.186754 6.515043 8.684091 5.146808 9.243884 3.958720 10.763304 2.574581 11.518834 1.543765 7.537052 13.027883 0.000000 2.475987 4.949469 3.720694 2.988658 3.800097 3.496928 4.497132 4.585849 5.011296 5.555130 6.145691 6.811274 7.028756 1.396785 7.918742 8.285243 0.000000 3.750652 3.560119 3.548413 4.410865 4.900587 4.827054 5.444607 5.838513 6.074128 6.665281 7.027435 7.871995 7.960873 2.453816 8.873356 9.079325 1.423876 0.000000 4.984056 2.631563 2.633110 5.388215 6.233713 5.635403 6.770402 6.768274 7.262507 7.412315 8.166823 8.702845 8.964382 3.771932 9.553750 10.044137 2.515133 1.403636 0.000000 6.216314 1.199055 3.557051 6.760237 7.347480 7.009440 7.787898 8.060294 8.371995 8.647185 9.149154 9.868112 9.994775 4.918037 10.655203 10.957463 3.809813 2.468370 1.432532 0.000000 5.340325 3.544920 1.199173 5.346083 6.744514 5.424492 7.361866 6.717406 7.628657 7.233296 8.603474 8.644664 9.208880 4.365532 9.399600 10.354666 2.970336 2.468799 1.434382 2.458985 0.000000 2.101567 8.946738 6.530976 1.104607 2.594152 2.184619 3.339856 2.817386 3.058860 4.260256 4.544784 5.291509 5.059653 3.339943 6.696525 6.597612 4.013000 5.422982 6.429391 7.791916 6.374957 0.000000 2.117076 7.492016 4.819975 1.106998 3.364540 2.190111 4.013111 3.539102 3.782303 4.759119 5.107139 6.088243 5.570952 2.677724 7.333005 7.031438 2.746774 4.115909 4.913286 6.312487 4.706293 1.778467 0.000000 2.106172 9.284041 7.876822 2.603394 1.104317 3.356831 2.186294 3.069750 2.840104 4.550124 4.270594 5.057884 5.314061 3.331719 6.593884 6.708833 4.564636 5.778618 7.058037 8.243065 7.422577 2.274631 3.567175 0.000000 2.119163 8.205938 7.660246 3.371961 1.107458 4.039686 2.184223 3.825446 3.540836 5.135863 4.752682 5.608009 6.087493 2.652670 7.053261 7.326382 4.020936 4.918463 6.294099 7.283012 6.968642 3.564288 4.200286 1.779043 0.000000 2.793226 7.285378 4.695289 2.184769 3.992294 1.107041 5.291215 2.181036 5.650105 2.795558 7.131351 4.243954 7.847720 3.049806 5.256733 9.333881 2.936652 4.111040 4.798671 6.138042 4.580191 3.096947 2.544384 4.050587 4.299203 0.000000 3.460951 8.744510 5.525792 2.159110 4.459432 1.108884 5.602383 2.181449 5.536642 2.815716 7.009438 4.253411 7.430396 4.195441 5.280701 8.962180 4.212996 5.525392 6.153110 7.560528 5.693200 2.524108 2.439744 4.164209 5.069037 1.774439 0.000000 2.795681 7.942203 7.677294 3.984963 2.179262 5.291898 1.108965 5.658440 2.181076 7.130924 2.804719 7.852222 4.247882 2.983351 9.328876 5.266687 4.167637 4.876337 6.195658 7.082639 6.936688 4.042212 4.280333 3.095673 2.523090 5.573030 6.125160 0.000000 3.465082 9.561523 9.049084 4.449175 2.159761 5.607528 1.109532 5.550122 2.180870 7.019020 2.799679 7.443933 4.243771 4.151530 8.970176 5.260967 5.485578 6.367434 7.727661 8.678961 8.391072 4.142572 5.043317 2.520262 2.442404 6.130117 6.416913 1.776132 0.000000 2.817193 8.842452 7.105315 2.835997 2.989335 2.182700 4.519692 1.109486 5.231197 2.174650 6.743420 2.806718 7.693728 3.610461 4.239760 9.158942 4.374412 5.523715 6.587351 7.787820 6.770075 3.142284 3.865286 2.621276 2.967276 2.544547 3.097953 5.099279 4.953471 0.000000 3.503465 10.083707 7.675066 2.832532 3.621517 2.183727 4.913167 1.111169 5.139550 2.179916 6.645374 2.805100 7.295657 4.636892 4.248146 8.808359 5.326251 6.652906 7.635081 8.956703 7.567170 2.602058 3.808267 2.830099 4.032043 3.098285 2.529957 5.727931 5.339039 1.781505 0.000000 2.826528 8.716413 7.132928 2.992875 2.852864 4.528743 2.183207 5.247990 1.108906 6.761567 2.175944 7.713241 2.805846 3.558239 9.179925 4.243515 4.346049 5.443063 6.519090 7.683711 6.754828 2.647580 2.936889 3.186435 3.872257 5.103011 4.956466 2.535681 3.098005 5.192778 5.075633 0.000000 3.482896 10.213798 8.588775 3.578299 2.830403 4.882851 2.182342 5.118290 1.110865 6.630689 2.179350 7.283975 2.809190 4.578029 8.802038 4.247200 5.618762 6.809315 7.987648 9.175444 8.238770 2.786526 3.960416 2.619148 3.813768 5.696582 5.301687 3.098058 2.537844 5.037798 4.618352 1.780673 0.000000 4.694286 8.977325 6.682639 4.254445 5.354740 2.803947 6.872117 2.179910 7.435978 1.109722 8.975924 2.180093 9.771615 5.090206 2.797145 11.284682 5.210990 6.155535 6.790580 7.948354 6.622098 4.789278 4.930739 5.070025 5.322905 2.568353 3.149309 7.325241 7.426015 2.524469 3.095423 7.150203 7.241627 0.000000 5.137288 10.192406 7.272282 4.252616 5.737823 2.800413 7.144177 2.182349 7.379237 1.109961 8.910499 2.179991 9.469350 5.861652 2.806090 11.010387 6.026719 7.179313 7.801601 9.086938 7.423415 4.457918 4.884238 5.189542 5.987903 3.108373 2.585619 7.781349 7.697576 3.092890 2.539547 7.070755 6.965538 1.775376 0.000000 4.717026 9.381188 8.825727 5.368033 4.258842 6.889056 2.800425 7.449930 2.180471 8.988781 1.109960 9.779938 2.179462 5.047167 11.292262 2.800849 5.911144 6.599018 7.699330 8.558837 8.245224 5.085349 5.322166 4.801247 4.918497 7.345759 7.436805 2.574981 3.122736 7.147092 7.270770 2.529610 3.095436 9.330306 9.431989 0.000000 5.139374 10.785039 10.039142 5.717918 4.246573 7.130366 2.800817 7.363623 2.182129 8.895484 1.110215 9.450364 2.179755 5.812154 10.992638 2.800247 6.901442 7.764033 8.976187 9.918590 9.498904 5.162491 5.950382 4.449163 4.875168 7.772848 7.674851 3.129164 2.569562 7.039579 6.964273 3.093588 2.535146 9.404824 9.358177 1.776336 0.000000 5.378208 10.622032 8.935542 5.292187 5.333784 4.244460 6.815283 2.801984 7.577599 2.178851 9.049060 1.109392 9.984258 6.040249 2.180822 11.433288 6.670780 7.644092 8.568032 9.653353 8.691404 5.458969 6.276748 4.783084 5.050834 4.443403 4.784910 7.447489 6.994357 2.570801 3.117927 7.662180 7.209950 2.537393 3.093961 9.536598 9.182337 0.000000 5.778987 11.669292 9.384682 5.299339 5.731323 4.247607 7.103245 2.812113 7.535420 2.179235 8.998015 1.109425 9.701929 6.711431 2.182088 11.176243 7.331289 8.494879 9.392335 10.612970 9.317655 5.181265 6.247420 4.924076 5.760177 4.778919 4.437614 7.909284 7.296916 3.140938 2.579268 7.600026 6.946751 3.094228 2.530645 9.649372 9.149386 1.775559 0.000000 5.393827 10.372959 8.749116 5.345357 5.308878 6.830174 4.245995 7.596322 2.807410 9.074883 2.178782 10.008142 1.109070 5.992195 11.464934 2.181314 6.568382 7.488609 8.371786 9.424643 8.497062 4.817326 5.031449 5.502658 6.282684 7.458754 7.003552 4.439529 4.778537 7.662538 7.245163 2.575519 3.131994 9.550455 9.225141 2.532758 3.093739 10.042988 9.746251 0.000000 5.765724 11.656939 9.970149 5.695123 5.298413 7.071972 4.245985 7.510454 2.808027 8.981196 2.179090 9.685290 1.109347 6.648300 11.168838 2.181434 7.470808 8.531881 9.557959 10.673526 9.716778 4.897158 5.690119 5.197629 6.248418 7.878220 7.254104 4.782111 4.437078 7.561356 6.936338 3.129943 2.578864 9.621962 9.148204 3.093757 2.533966 9.706365 9.250515 1.775202 0.000000 2.077048 5.878214 5.828745 3.445210 2.563104 4.219574 3.108109 4.733510 4.181450 5.915688 5.217976 6.809394 6.461961 1.098717 8.089682 7.619972 2.148021 2.661383 4.064937 4.965789 4.947774 4.161823 3.721688 3.590116 2.388335 3.983553 5.205455 2.620434 3.864914 4.086838 5.305596 3.979812 4.887257 5.732169 6.656035 4.944355 5.700550 6.372941 7.224219 6.331076 6.937012 0.000000 7.388095 12.060878 9.450938 6.729384 7.724631 5.307460 9.190218 4.285389 9.595060 2.841361 11.114365 2.198711 11.749006 8.059743 1.106312 13.270386 8.295045 9.302294 9.895495 11.049644 9.584957 6.864311 7.457638 7.083096 7.725965 5.470108 5.205367 9.869748 9.541570 4.808503 4.479155 9.449540 9.092872 3.155300 2.619778 11.685403 11.404363 3.108045 2.550365 11.624325 11.340526 8.680177 0.000000 7.076874 11.047660 9.006739 6.724105 7.431037 5.306284 8.966239 4.278728 9.626712 2.842786 11.154021 2.197696 11.982838 7.507125 1.106221 13.486915 7.715633 8.529720 9.115015 10.128887 8.977437 7.077087 7.483432 6.983081 7.207522 5.180244 5.508146 9.499933 9.308159 4.454032 4.810317 9.498970 9.294633 2.611898 3.173024 11.590251 11.428398 2.544864 3.108146 11.874575 11.715513 7.981265 1.785318 0.000000 7.726369 12.515872 10.466436 7.370103 7.783096 6.089242 9.247736 4.777656 9.865355 3.538182 11.346092 2.203479 12.142011 8.384853 1.105336 13.616589 8.824428 9.764669 10.500580 11.568171 10.418088 7.474949 8.252831 7.134860 7.570804 6.249882 6.267177 9.929865 9.416666 4.929986 4.933774 9.898914 9.370835 3.815294 3.820443 11.911220 11.481740 2.529210 2.528245 12.163234 11.742014 8.806370 1.786757 1.786710 0.000000 7.391015 12.457169 11.559204 7.707113 6.721329 9.174149 5.301809 9.572138 4.280639 11.094835 2.839420 11.720428 2.198436 8.010216 13.247388 1.106409 8.890108 9.690677 10.740112 11.635329 11.134488 7.063420 7.690505 6.857233 7.443423 9.860876 9.515489 5.483804 5.181064 9.411032 9.078853 4.807472 4.469647 11.658207 11.401439 3.160166 2.611508 11.570604 11.326269 3.108173 2.549968 7.993178 13.540806 13.744575 13.758945 0.000000 7.106884 11.262304 10.518570 7.452417 6.734839 8.989259 5.308265 9.642069 4.284275 11.172967 2.845179 11.992404 2.198386 7.476127 13.501407 1.106200 8.145603 8.785048 9.696843 10.498849 10.083258 7.008833 7.214538 7.096688 7.478740 9.528923 9.324664 5.193748 5.485497 9.496350 9.319751 4.466652 4.814304 11.601085 11.464215 2.618775 3.168033 11.859365 11.738768 2.545129 3.108107 7.476550 13.781811 13.883590 14.124514 1.786048 0.000000 7.736980 12.504363 11.175297 7.780199 7.374239 9.245888 6.087269 9.859712 4.777357 11.347660 3.537378 12.136062 2.202685 8.339197 13.620095 1.105211 8.997696 9.821787 10.708360 11.648808 10.903675 7.141024 7.544883 7.492294 8.248769 9.931633 9.406108 6.257194 6.250252 9.876713 9.374719 4.932397 4.933568 11.905572 11.500776 3.818074 3.814791 12.132127 11.748319 2.530093 2.525688 8.515262 13.786178 14.114803 14.225979 1.786690 1.786172 0.000000 2.791810 5.380534 3.065952 2.717924 4.261364 3.043009 5.022822 4.373831 5.275173 5.243882 6.471015 6.638879 7.158067 2.173530 7.677698 8.478576 1.095299 2.167643 2.763771 4.186476 2.646451 3.767156 2.224860 4.833023 4.657267 2.460186 3.518181 4.856769 6.061275 4.432315 5.101307 4.468628 5.750351 4.924476 5.526809 6.345617 7.305966 6.678036 7.138074 6.583220 7.511741 3.129128 7.914350 7.501909 8.653744 9.158791 8.411682 9.084823 0.000000 4.033335 3.480350 4.576873 4.987499 4.914084 5.490113 5.337812 6.312284 6.168159 7.186266 7.010512 8.253919 8.088286 2.667315 9.291621 9.114489 2.169391 1.099288 2.132805 2.640501 3.437641 5.932470 4.839570 5.892275 4.744500 4.831759 6.307375 4.627619 6.143212 5.818037 7.103692 5.694094 6.980980 6.682155 7.821930 6.487749 7.641283 7.884566 8.876795 7.731379 8.721064 2.400741 9.826014 8.935752 10.107396 9.640023 8.755275 9.938898 3.128193 0.000000 C18H29N3 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 0 258.21269999999987 AuxInfo=1/0/N:15,16,12,13,10,11,8,9,6,7,17,18,4,5,14,20,21,19,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:11.3,12.3,15.3,16.2,17.2,18.3,19.1,20.1/rA:50NN1N1CCCCCCCCCCC3CCC3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s17;s18;s2s19;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1736865 0.1520685 0.0897566 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 13714 LenP2D= 41204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.66D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 248 249 249 249 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -865.856106414350 -866.015407964137 -0.159301549787 -866.074411104140 -0.059003140003 -865.306356899508 0.768054204633 -866.240179467475 -0.933822567968 -866.307462942272 -0.067283474797 -866.312162501010 -0.004699558738 -866.313190587341 -0.001028086331 -866.313345121019 -0.000154533679 -866.313360002310 -0.000014881291 -866.313681384043 -0.000321381733 -866.313681823790 -0.000000439747 -866.313679093750 0.000002730040 -866.313684576442 -0.000005482692 -866.313684711733 -0.000000135291 -866.313684715158 -0.000000003425 -866.313684715330 -0.000000000172 -866.313684715411 -0.000000000081 -866.313684715452 -0.000000000041 -866.313684715 19 8.615120539993e+02 -5.031796296079e+03 1.792343850362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237790 IEndB= 237790 NGot= 402653184 MDV= 402504127 LenX= 402504127 LenY= 402431862 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652412 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= 670000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 151 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.82D+02 1.85D+01. AX will form 151 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.65D+02 2.92D+00. 150 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.00D+00 1.64D-01. 149 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.13D-04 2.83D-03. 67 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 8.85D-08 2.96D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 7.88D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.99D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 674 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.039 -65.689 314.833 -16.101 0.222 192.617 377.900 -210.551 631.650 -60.290 12.455 373.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6157S Thu Aug 3 03:19:25 2017 -14.06727 -14.00718 -14.00243 -9.97447 -9.96541 -9.96027 -9.95796 -9.94561 -9.94449 -9.94031 -9.92242 -9.91979 -9.91560 -9.91189 -9.90848 -9.90394 -9.90153 -9.90011 -9.89955 -9.88951 -9.88739 -0.90735 -0.83216 -0.82112 -0.76729 -0.75290 -0.74440 -0.72149 -0.71671 -0.69432 -0.66803 -0.65513 -0.61761 -0.60398 -0.57536 -0.55752 -0.54601 -0.53782 -0.52884 -0.52594 -0.51201 -0.48517 -0.46892 -0.44158 -0.43690 -0.43032 -0.42892 -0.40944 -0.40235 -0.39947 -0.39492 -0.38137 -0.38026 -0.37564 -0.36313 -0.36026 -0.35639 -0.35612 -0.34887 -0.34059 -0.33484 -0.32497 -0.32051 -0.31419 -0.30830 -0.30421 -0.30244 -0.29932 -0.29629 -0.29574 -0.29173 -0.28990 -0.28961 -0.28861 -0.28690 -0.28589 -0.28093 -0.25517 -0.18666 -0.09753 -0.02719 -0.01134 0.01079 0.01419 0.04223 0.05788 0.06329 0.06474 0.06580 0.07025 0.07862 0.08404 0.08815 0.09328 0.09995 0.10053 0.10806 0.11208 0.11488 0.11861 0.12271 0.12726 0.13483 0.13929 0.14058 0.14793 0.14996 0.15276 0.15397 0.16291 0.16450 0.16683 0.16913 0.17102 0.17352 0.17660 0.18138 0.18331 0.19071 0.20145 0.20659 0.20878 0.21020 0.21813 0.22236 0.22609 0.23170 0.23906 0.24222 0.24413 0.24957 0.25365 0.26258 0.26616 0.26773 0.27027 0.27506 0.27835 0.28562 0.28991 0.29749 0.30009 0.30273 0.31070 0.31468 0.31925 0.32249 0.32540 0.33300 0.33509 0.33891 0.33948 0.34237 0.35362 0.36239 0.36737 0.37490 0.38434 0.38722 0.39978 0.40112 0.41169 0.41989 0.42224 0.43438 0.43547 0.44583 0.44897 0.45549 0.45780 0.46662 0.47150 0.47868 0.48058 0.48470 0.49911 0.50283 0.50510 0.51978 0.53112 0.54306 0.54516 0.58891 0.60218 0.60487 0.62203 0.62887 0.63274 0.65078 0.67293 0.68509 0.70244 0.73893 0.77428 0.77784 0.81497 0.83350 0.83808 0.84460 0.85719 0.87817 0.88492 0.89342 0.92809 0.93591 0.93939 0.96226 0.97213 0.98003 0.98643 0.99051 0.99875 1.00688 1.01157 1.02248 1.03161 1.04123 1.04924 1.07331 1.07386 1.07606 1.08330 1.08730 1.11117 1.13053 1.13266 1.14241 1.14929 1.15894 1.16236 1.16867 1.17172 1.18770 1.20867 1.22023 1.22545 1.26382 1.28764 1.30404 1.32442 1.34012 1.34901 1.37060 1.40091 1.44884 1.49757 1.54594 22.30328 22.46383 22.46817 22.46953 22.53807 22.55610 22.58572 22.59741 22.60092 22.63315 22.63426 22.63831 22.65176 22.66057 22.67153 22.67369 22.68171 22.74701 31.48678 31.48872 31.49992 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 50 N N N 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 H H H H -0.044425 -0.029214 -0.039103 -0.463121 -0.451728 -0.379167 -0.371804 -0.339895 -0.338515 -0.349729 -0.347821 -0.355386 -0.356147 -0.123750 -0.691675 -0.691346 -0.214956 -0.285727 0.262573 -0.254420 -0.259244 0.224372 0.239232 0.226812 0.233058 0.232991 0.208936 0.214754 0.206102 0.199444 0.182088 0.206013 0.183355 0.194499 0.188613 0.191469 0.186170 0.193499 0.193397 0.198156 0.193756 0.239042 0.211300 0.213118 0.217352 0.209412 0.212547 0.219559 0.264069 0.241487 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 N N N C C C C C C C C C C C C C C C C C C -0.044425 -0.029214 -0.039103 0.000483 0.008142 0.062759 0.049052 0.041637 0.050853 0.033383 0.029817 0.031510 0.035765 0.115292 -0.049906 -0.049828 0.049113 -0.044240 0.262573 -0.254420 -0.259244 0.00000 2.58650732e+00 -4.12077368e+00 -9.55264678e-01 2.39039166e+02 -6.56886693e+01 3.14833000e+02 -1.61009497e+01 2.21678368e-01 1.92617032e+02 -0.9566 -0.0010 -0.0007 0.0006 5.5964 7.7354 14.2626 20.3743 26.8649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3835 19.7192 26.8100 31.6742 49.1062 50.6603 56.2034 60.9174 69.0447 89.5387 97.8657 120.4186 122.6768 127.4581 130.8350 132.2988 145.9871 189.0469 197.2440 226.7923 231.6358 236.2909 252.9006 279.1053 314.3309 320.4815 341.4715 359.1029 376.7231 389.2872 437.7778 451.8885 471.4498 479.2399 502.1197 563.9968 591.3123 613.9910 630.6944 721.7471 726.2511 731.1264 752.0008 766.5401 808.2667 823.7782 837.4533 856.8482 869.7231 886.9193 889.5715 895.6036 900.2427 934.1931 966.9082 972.4196 984.7824 1012.1473 1025.6081 1028.9783 1070.1098 1078.0802 1078.4459 1081.9790 1100.0517 1116.5136 1122.9414 1123.3457 1152.9848 1157.5704 1197.5976 1203.5529 1216.7425 1231.0500 1249.7707 1251.5928 1259.0193 1268.2755 1275.3302 1284.9508 1289.4313 1290.8686 1293.5879 1294.5759 1312.0341 1312.9263 1321.0703 1337.8145 1345.8690 1353.2135 1354.7090 1361.8852 1364.4469 1368.2683 1389.9400 1390.7182 1409.7258 1453.9842 1457.3683 1463.7739 1464.1607 1469.2233 1469.6244 1469.7600 1477.2935 1477.7004 1478.5908 1479.9062 1487.4270 1488.1998 1491.0837 1572.2815 1636.5311 2148.7971 2162.9767 2949.1337 2951.1690 2955.8529 2957.8821 2966.7193 2967.4293 2970.3935 2973.9549 2974.2586 2980.4817 2990.7874 2991.9801 2992.9612 2996.9394 3005.5183 3006.3715 3024.0290 3030.1287 3040.3156 3045.6944 3062.3272 3069.6958 3070.3247 3071.0235 3073.6166 3074.9177 3109.1029 3111.3162 3144.2870 4.6029 4.6990 6.4408 5.6064 1.7309 1.6088 3.4101 3.7431 4.4026 3.6152 3.4445 3.4130 3.8468 2.6415 1.8940 2.3640 3.2447 3.5571 3.5295 1.1333 1.1392 3.7247 2.7046 2.7660 2.9238 3.3630 3.1107 3.8724 3.4671 3.3012 3.3082 2.8916 7.3443 3.9611 2.3352 3.1008 12.4075 3.1658 6.9285 1.3641 1.0748 1.3230 1.2036 1.7528 2.8624 1.3772 1.5347 1.7286 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