Gaussian 09 GINC-KIMIK2033 CBGUSER 000041831 EM64L-G09RevD.01 8-May-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 254.17609999999985 0 1 AuxInfo=1/0/N:14,19,20,7,8,17,18,12,5,6,9,13,11,15,16,10,4,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(14,15)(19,20)/CRV:2.3,3.3,6.3,7.3,14.3,15.3/rA:43OOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s3;s1s9;s10;s1s12;s10;s2;s3s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4761.inp" -scrdir="/scratch/" chk=000041831.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 000041831 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 11 13 10 15 10 16 5 6 9 7 21 22 8 23 24 8 25 26 27 28 11 29 30 12 14 31 32 13 33 34 35 36 37 38 39 16 17 18 19 40 20 41 20 42 43 1.4214 1.4208 1.449 1.362 1.449 1.3619 1.4626 1.4626 1.4553 1.5214 1.0946 1.0976 1.5216 1.0976 1.0943 1.5256 1.0947 1.0964 1.0964 1.0947 1.5205 1.0983 1.0977 1.5282 1.5281 1.097 1.0952 1.5173 1.0976 1.0974 1.0956 1.0954 1.095 1.095 1.0962 1.3761 1.3795 1.3795 1.3969 1.084 1.3968 1.084 1.4062 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 4 4 4 11 11 29 2 2 2 3 3 12 1 1 1 9 9 31 10 10 10 13 13 33 1 1 1 12 12 35 10 10 10 37 37 38 2 2 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 16 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 3 12 14 12 14 14 9 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 19 43 43 111.55 101.3954 101.4002 105.0412 112.439 112.4434 102.9229 112.1853 111.7574 111.5999 109.7158 108.5929 102.9655 111.9381 113.0785 109.7383 110.1433 108.8418 105.1545 111.5333 110.8053 111.7487 109.7538 107.8609 105.1634 110.8841 111.4928 109.7398 111.7111 107.8665 110.6716 112.0275 109.9088 109.7131 108.4671 105.8879 112.566 108.3971 108.3876 108.3939 108.3955 110.7157 108.7431 109.4816 108.0632 110.2844 111.3825 108.8419 111.4862 110.523 110.5643 108.5338 108.8568 106.7313 108.5062 108.7474 108.68 110.8858 110.8968 109.0693 111.3263 111.3019 110.4581 109.2913 107.1411 107.1473 112.3209 125.917 121.7621 112.3175 125.9171 121.7654 117.6314 121.5253 120.8433 117.6287 121.5265 120.8448 120.6038 119.7992 119.5971 120.6087 119.8035 119.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 13 13 13 11 11 11 15 15 15 10 10 16 16 16 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 12 12 12 10 10 10 33 33 33 34 34 34 2 2 17 17 2 2 16 16 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 13 13 13 10 10 10 15 15 10 10 10 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 31 32 12 35 36 3 12 14 16 17 2 12 14 15 18 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 31 32 1 31 32 1 31 32 13 33 34 13 33 34 13 33 34 37 38 39 37 38 39 37 38 39 1 35 36 1 35 36 1 35 36 3 18 3 18 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 179.9978 -59.4473 58.9579 -179.999 -59.2943 59.3227 0.0418 119.9314 -119.8434 -0.0318 179.99 -0.0354 -119.9268 119.8453 0.0146 -179.9942 -42.2743 -162.3707 75.3871 -164.8674 75.0362 -47.206 42.1383 -75.659 160.9688 164.7285 46.9312 -76.4409 -178.2319 58.9782 -58.4484 63.4505 -59.3395 -176.766 25.2338 146.5365 -93.2881 145.7327 -92.9646 27.2109 -93.8587 27.444 147.6195 -24.8793 93.6717 -146.1195 94.4561 -146.993 -26.7842 -145.7368 -27.1858 93.0229 -0.2181 -119.5352 120.8793 -121.3798 119.303 -0.2825 119.0084 -0.3088 -119.8943 179.2579 59.1997 -61.7628 -56.6167 -176.6749 62.3625 58.6129 -61.4453 177.5921 -59.3058 61.4984 179.4518 63.1596 -176.0361 -58.0827 -178.0693 -57.265 60.6884 -57.5658 -179.767 61.3376 179.9735 57.7723 -61.1231 61.2034 -60.9978 -179.8932 -179.2677 61.3603 -59.9717 58.7714 -60.6007 178.0674 -57.0362 -176.4083 62.2598 0.0118 -179.9798 179.9911 -0.0005 -179.9989 0.0007 0.0248 -179.9757 179.9825 -0.0004 -0.0271 179.99 -0.021 179.9967 179.9794 -0.0028 0.0302 -179.9935 -179.9868 -0.0105 -0.0064 -179.9828 179.9758 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11484 LenP2D= 35800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.75D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00197 0.00251 0.00332 0.00394 0.00448 0.00467 0.00625 0.01019 0.01217 0.02054 0.02078 0.02086 0.02089 0.02182 0.02233 0.02245 0.02252 0.02335 0.02344 0.02585 0.03469 0.03606 0.04399 0.04573 0.04622 0.04861 0.05112 0.05216 0.05474 0.05573 0.05643 0.05674 0.05677 0.05707 0.05721 0.05897 0.05959 0.06106 0.06246 0.07042 0.07281 0.08216 0.08453 0.08467 0.08598 0.09179 0.09332 0.09481 0.09693 0.11033 0.11240 0.11518 0.12335 0.12748 0.13486 0.13531 0.14817 0.14841 0.15709 0.15951 0.15961 0.15996 0.16000 0.16000 0.16126 0.19659 0.20569 0.20942 0.21625 0.21980 0.22001 0.22146 0.22789 0.23713 0.24473 0.24903 0.25479 0.26653 0.28230 0.29501 0.29673 0.30447 0.30645 0.31049 0.31869 0.33852 0.33927 0.33935 0.33962 0.33969 0.33984 0.34016 0.34082 0.34105 0.34176 0.34187 0.34216 0.34237 0.34265 0.34281 0.34296 0.34310 0.34375 0.34513 0.34694 0.35205 0.35209 0.35289 0.35520 0.35657 0.37249 0.38977 0.41162 0.42312 0.42480 0.43066 0.45366 0.45635 0.48090 0.49187 0.49394 0.53004 RFO step: Lambda=-1.44680696D-09. 1 2 0.00068360 0.00000054 0.00000710 0.00000709 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.77331 2.77328 2.86395 2.67112 2.86324 2.67077 2.80816 2.81598 2.78762 2.91615 2.08755 2.11929 2.94655 2.11773 2.08715 2.95494 2.08619 2.08556 2.08459 2.08662 2.89869 2.11694 2.08905 2.88506 2.88434 2.09961 2.10260 2.89536 2.08878 2.08885 2.09874 2.09832 2.08498 2.08504 2.08437 2.67141 2.64101 2.64087 2.69058 2.06596 2.69055 2.06592 2.67260 2.06912 2.06909 1.95954 1.85129 1.85142 1.84040 1.99570 2.00984 1.79396 1.93001 1.95403 1.97754 1.92466 1.88421 1.83149 1.93656 1.93369 1.92323 1.96326 1.87657 1.81349 1.95829 1.91235 1.96722 1.92367 1.88813 1.83278 1.94812 1.92769 1.93580 1.94527 1.87534 1.94990 1.95924 1.89751 1.89726 1.88402 1.87289 1.83417 1.90850 1.89601 1.90742 1.89652 2.01279 1.86337 1.93280 1.91502 1.91820 1.94404 1.89081 1.98825 1.89493 1.89342 1.90492 1.90483 1.87419 1.85100 1.92501 1.92630 1.93153 1.93249 1.89755 1.92130 1.92160 1.92267 1.90238 1.89782 1.89763 1.92934 2.22600 2.12754 1.92954 2.22559 2.12773 2.03961 2.11707 2.12650 2.03960 2.11696 2.12662 2.11597 2.07826 2.08895 2.11590 2.07837 2.08891 3.13338 -1.06200 1.02445 -3.13205 -1.03993 1.05717 0.21546 2.26118 -1.81168 -0.13864 3.02928 -0.21610 -2.26254 1.81069 0.14037 -3.02859 -0.75896 -2.87492 1.30637 -2.98466 1.18257 -0.91932 0.59698 -1.47987 2.72015 2.81411 0.73726 -1.34590 -2.92072 1.22595 -0.84334 1.22661 -0.90991 -2.97920 0.60950 2.73969 -1.44591 2.69269 -1.46031 0.63728 -1.47636 0.65383 2.75142 -0.19809 1.90070 -2.29728 1.88770 -2.29669 -0.21149 -2.30180 -0.20301 1.88219 -0.25010 -2.35704 1.83740 -2.37436 1.80189 -0.28685 1.79745 -0.30949 -2.39823 3.09135 0.99414 -1.10153 -1.02023 -3.11744 1.07008 1.00599 -1.09122 3.09630 -0.98987 1.13656 -3.11506 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-0.00126 -0.00131 -0.00142 -0.00134 -0.00140 -0.00150 -0.00179 -0.00196 -0.00203 -0.00180 -0.00197 -0.00204 -0.00175 -0.00192 -0.00198 0.00188 0.00209 0.00210 0.00201 0.00222 0.00223 0.00213 0.00234 0.00235 -0.00036 -0.00033 -0.00036 -0.00033 -0.00030 -0.00033 -0.00035 -0.00032 -0.00034 0.00014 0.00016 0.00017 0.00013 0.00015 0.00016 0.00012 0.00015 0.00016 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00012 0.00011 0.00011 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 2.77331 2.77329 2.86397 2.67112 2.86326 2.67077 2.80815 2.81593 2.78764 2.91625 2.08755 2.11928 2.94640 2.11775 2.08715 2.95502 2.08618 2.08555 2.08460 2.08662 2.89869 2.11694 2.08906 2.88504 2.88433 2.09961 2.10259 2.89536 2.08879 2.08885 2.09873 2.09832 2.08498 2.08504 2.08437 2.67141 2.64101 2.64087 2.69058 2.06596 2.69054 2.06592 2.67260 2.06912 2.06909 1.95952 1.85127 1.85140 1.84033 1.99561 2.00981 1.79413 1.92998 1.95398 1.97749 1.92466 1.88417 1.83139 1.93658 1.93371 1.92328 1.96324 1.87660 1.81365 1.95812 1.91248 1.96716 1.92368 1.88806 1.83283 1.94797 1.92779 1.93571 1.94540 1.87532 1.94992 1.95922 1.89752 1.89731 1.88396 1.87288 1.83417 1.90851 1.89600 1.90739 1.89652 2.01281 1.86337 1.93280 1.91500 1.91815 1.94409 1.89083 1.98823 1.89498 1.89339 1.90492 1.90483 1.87419 1.85101 1.92502 1.92629 1.93152 1.93250 1.89755 1.92130 1.92160 1.92267 1.90238 1.89782 1.89763 1.92935 2.22600 2.12754 1.92954 2.22558 2.12773 2.03961 2.11707 2.12650 2.03961 2.11696 2.12662 2.11597 2.07826 2.08895 2.11590 2.07837 2.08891 3.13331 -1.06213 1.02433 -3.13160 -1.03949 1.05762 0.21555 2.26123 -1.81159 -0.13870 3.02924 -0.21618 -2.26263 1.81059 0.14042 -3.02855 -0.75878 -2.87476 1.30664 -2.98431 1.18289 -0.91890 0.59801 -1.47885 2.72111 2.81494 0.73808 -1.34514 -2.92107 1.22552 -0.84375 1.22646 -0.91013 -2.97940 0.60820 2.73833 -1.44737 2.69143 -1.46162 0.63586 -1.47770 0.65243 2.74992 -0.19988 1.89874 -2.29931 1.88590 -2.29867 -0.21353 -2.30355 -0.20493 1.88020 -0.24822 -2.35495 1.83951 -2.37235 1.80411 -0.28462 1.79958 -0.30715 -2.39588 3.09099 0.99381 -1.10188 -1.02056 -3.11774 1.06976 1.00564 -1.09154 3.09595 -0.98973 1.13672 -3.11489 1.00924 3.13568 -1.11593 -3.13193 -1.00548 1.02609 -1.09742 3.08804 0.99533 -3.08396 1.10150 -0.99120 1.05143 -1.04630 -3.13900 -3.13947 1.05586 -1.04955 1.02277 -1.06509 3.11269 -1.02064 -3.10850 1.06927 -0.00109 -3.11710 3.11589 -0.00012 3.11543 -0.02552 0.00290 -3.13805 -3.11432 0.02606 -0.00293 3.13745 -0.00261 3.13718 3.13834 -0.00505 0.00318 -3.13712 -3.13720 0.00569 -0.00043 3.13986 -3.14021 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.005136 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.495141e-09 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 11 13 10 15 10 16 5 6 9 7 21 22 8 23 24 8 25 26 27 28 11 29 30 12 14 31 32 13 33 34 35 36 37 38 39 16 17 18 19 40 20 41 20 42 43 1.4676 1.4676 1.5155 1.4135 1.5152 1.4133 1.486 1.4902 1.4751 1.5432 1.1047 1.1215 1.5592 1.1207 1.1045 1.5637 1.104 1.1036 1.1031 1.1042 1.5339 1.1202 1.1055 1.5267 1.5263 1.1111 1.1126 1.5322 1.1053 1.1054 1.1106 1.1104 1.1033 1.1034 1.103 1.4137 1.3976 1.3975 1.4238 1.0933 1.4238 1.0932 1.4143 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 4 4 4 11 11 29 2 2 2 3 3 12 1 1 1 9 9 31 10 10 10 13 13 33 1 1 1 12 12 35 10 10 10 37 37 38 2 2 16 3 3 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 16 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 3 12 14 12 14 14 9 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 19 43 43 112.2733 106.071 106.0783 105.4474 114.3452 115.1554 102.7863 110.5816 111.9576 113.3047 110.275 107.9573 104.9364 110.9568 110.7924 110.1931 112.4865 107.5195 103.9053 112.2016 109.5695 112.7133 110.2183 108.1818 105.0103 111.6193 110.4484 110.9135 111.4558 107.4493 111.7211 112.2563 108.7193 108.705 107.9462 107.3089 105.0903 109.3487 108.6331 109.2874 108.6624 115.3241 106.7634 110.7414 109.7224 109.9047 111.3853 108.3355 113.9182 108.5717 108.4849 109.144 109.1385 107.3831 106.0547 110.295 110.369 110.6687 110.7236 108.7215 110.0824 110.0996 110.1609 108.9985 108.7371 108.7262 110.5431 127.5403 121.8992 110.5543 127.517 121.91 116.861 121.2993 121.8396 116.8607 121.2927 121.8465 121.2364 119.0755 119.688 121.2322 119.0819 119.6858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 13 13 13 11 11 11 15 15 15 10 10 16 16 16 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 12 12 12 10 10 10 33 33 33 34 34 34 2 2 17 17 2 2 16 16 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 13 13 13 10 10 10 15 15 10 10 10 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 31 32 12 35 36 3 12 14 16 17 2 12 14 15 18 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 31 32 1 31 32 1 31 32 13 33 34 13 33 34 13 33 34 37 38 39 37 38 39 37 38 39 1 35 36 1 35 36 1 35 36 3 18 3 18 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 179.5295 -60.8482 58.6965 -179.4531 -59.5838 60.5714 12.345 129.5558 -103.8016 -7.9436 173.5648 -12.3815 -129.6341 103.745 8.0427 -173.5252 -43.4852 -164.7208 74.8497 -171.0083 67.7561 -52.6734 34.2044 -84.7906 155.853 161.2368 42.2418 -77.1146 -167.3447 70.2418 -48.3198 70.2797 -52.1338 -170.6954 34.9219 156.9727 -82.8444 154.2797 -83.6696 36.5134 -84.5891 37.4617 157.6446 -11.3495 108.9024 -131.6246 108.1573 -131.5908 -12.1177 -131.8835 -11.6317 107.8414 -14.3299 -135.0483 105.2755 -136.0405 103.241 -16.4352 102.9862 -17.7323 -137.4085 177.1212 56.9598 -63.1129 -58.4547 -178.6161 61.3112 57.6389 -62.5225 177.4048 -56.7152 65.1198 -178.4799 57.8178 179.6529 -63.9469 -179.4535 -57.6185 58.7817 -62.8798 176.9292 57.026 -176.7003 63.1087 -56.7945 60.2388 -59.9522 -179.8554 -179.8853 60.4895 -60.1414 58.5964 -61.0287 178.3404 -58.4827 -178.1079 61.2612 -0.0628 -178.5978 178.5284 -0.0066 178.5023 -1.4612 0.1661 -179.7974 -178.4387 1.4923 -0.1681 179.7628 -0.1496 179.7472 179.8137 -0.2894 0.1822 -179.7436 -179.7483 0.3259 -0.0246 179.9008 -179.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 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3.807834 4.127794 4.917377 5.419515 6.041021 6.247615 10.004396 9.858583 9.008694 9.061163 11.997520 11.557441 11.372399 11.323477 7.252264 7.466825 6.936690 6.658161 2.621922 3.184756 4.472201 4.828250 0.000000 5.127361 3.437809 2.739065 8.823555 9.840016 9.534935 11.153984 11.030079 7.449494 2.168995 6.502723 2.844664 4.270406 1.103354 4.129861 3.809944 5.421956 4.919502 6.250245 6.043419 9.758601 9.926302 9.425261 9.315605 12.020429 11.406456 11.519576 11.646781 7.477278 7.254480 6.708450 6.905917 3.168228 2.627838 4.828282 4.487652 1.796473 0.000000 5.899693 2.689121 2.687601 9.603800 10.775490 10.098186 11.970622 11.632986 8.307295 2.169510 7.151481 3.519280 4.732012 1.103002 3.077352 3.075851 4.127545 4.125095 4.947684 4.946591 10.825560 10.900599 9.963426 9.711677 12.888886 12.224611 12.024775 12.218348 8.323133 8.315205 7.346676 7.305229 3.805628 3.809041 4.922661 4.924268 1.793260 1.793162 0.000000 6.528661 2.833065 4.498893 9.331314 10.769146 9.176737 11.493195 10.612790 8.484150 4.247656 7.062964 5.224061 5.211009 4.943193 2.176215 3.451536 1.093261 3.984066 2.205611 3.470662 11.190445 11.023674 9.050657 8.405059 12.473552 11.740892 10.701055 11.077320 8.531742 9.031323 7.234078 6.540312 5.435869 6.203605 4.449142 5.368333 5.145827 5.968606 4.619853 0.000000 6.533916 4.498724 2.832324 9.326495 10.624477 9.836201 11.467763 11.142076 8.505194 4.246680 7.085840 5.222557 5.222987 4.941871 3.451504 2.176062 3.984040 1.093238 3.470636 2.205650 10.564514 11.199451 10.183195 9.160541 12.540852 11.320453 11.140680 11.991542 9.068628 8.532997 6.600631 7.232655 6.205896 5.418512 5.400159 4.456280 5.966264 5.147707 4.616206 5.077217 0.000000 8.038506 4.678682 5.281903 10.575470 12.049377 10.470416 12.637421 11.787845 9.900491 5.721815 8.381570 6.830232 6.640428 6.436236 3.398630 3.883616 2.177437 3.459043 1.094930 2.175536 12.380089 12.499380 10.576338 9.568447 13.687695 12.681996 11.674549 12.383125 10.187260 10.383880 8.230885 7.925785 7.349414 7.634867 6.033897 6.379398 6.961711 7.279510 5.887389 2.532789 4.370672 0.000000 8.040990 5.282179 4.678267 10.573922 11.986545 10.761631 12.626635 12.026418 9.909855 5.721536 8.391547 6.829865 6.645403 6.435660 3.883743 3.398577 3.459063 2.177480 2.175500 1.094914 12.106925 12.576564 11.072103 9.904443 13.718515 12.493051 11.875853 12.795960 10.413462 10.174796 7.965088 8.217014 7.643858 7.335065 6.404888 6.024229 7.276763 6.964124 5.885793 4.370619 2.532973 2.498820 0.000000 0.6828230 0.1050344 0.0973406 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11121 LenP2D= 34503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.53D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.289904438221 -902.393052141233 -0.103147703012 -902.632862137524 -0.239809996291 -902.644663838414 -0.011801700889 -902.670482479607 -0.025818641193 -902.671598913336 -0.001116433728 -902.671645628100 -0.000046714764 -902.671655109905 -0.000009481805 -902.671727751749 -0.000072641845 -902.671728142562 -0.000000390813 -902.671728166519 -0.000000023957 -902.671728298770 -0.000000132251 -902.671728308917 -0.000000010146 -902.671728309298 -0.000000000382 -902.671728309349 -0.000000000051 -902.671728309378 -0.000000000029 -902.671728309 16 8.999433492297e+02 -5.193144176120e+03 1.846492599823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32052832e-01 2.46362445e-01 -3.00758151e-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 8 8 8 7 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 -0.007929391 -0.032824017 -0.000791409 -0.002711160 -0.007750034 -0.013929522 -0.001502541 -0.010448864 0.012103296 0.011144554 -0.004534206 0.006065910 -0.006075484 0.002377430 0.008807827 -0.001359882 0.014506187 0.000946518 -0.018145372 0.000840698 0.006326578 -0.004517200 0.015931386 -0.007108584 0.009049986 -0.002264454 0.010929342 -0.024519942 -0.093089536 -0.008357088 -0.008143154 0.003159558 0.001227648 -0.006847759 0.001054927 -0.000329645 0.008508506 0.002095270 0.000379444 0.007384370 0.001228268 -0.000299444 0.009929208 0.036878731 -0.019328987 0.012683509 0.032071136 0.025407309 0.000324660 0.005111389 -0.013751594 0.002124329 0.002067383 0.014397421 0.004193596 0.012487618 0.005079053 0.003720473 0.013397854 -0.002838647 0.002000870 -0.004842111 0.005137088 -0.001477001 -0.011081803 -0.009296278 0.002529745 -0.007918908 -0.012260770 0.007220951 0.000275545 0.000029531 -0.006217409 -0.002020531 -0.001100074 -0.002514022 0.000330572 0.004233901 0.001516534 0.004539156 0.000497772 -0.001423847 0.003362310 -0.005602766 -0.000875664 -0.006044479 -0.013045195 -0.000002141 -0.002178500 0.005475703 -0.001589794 0.008013474 0.007808481 -0.001564759 0.009788401 -0.007374365 0.001585907 -0.001767257 -0.004985938 0.002050897 -0.002147040 0.004651134 0.004664612 0.008030577 -0.007709852 0.005694538 0.007073891 0.008137948 -0.003378348 -0.001829325 -0.003985040 -0.002884874 -0.002745227 0.003892304 0.005484386 0.003512016 0.000107610 -0.000845233 -0.001024537 -0.006735331 -0.000088414 -0.002440138 0.006390187 0.001219056 0.004731278 -0.002614992 0.001582704 0.004085910 0.003413521 0.093089536 0.012130412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.702366774671 -902.702450866479 -0.000084091809 -902.702450483972 0.000000382507 -902.702566413893 -0.000115929920 -902.702566745517 -0.000000331625 -902.702566753346 -0.000000007829 -902.702566880676 -0.000000127330 -902.702566890333 -0.000000009657 -902.702566890400 -0.000000000066 -902.702566890477 -0.000000000078 -902.702566890472 0.000000000005 -902.702566890 11 8.982328192545e+02 -5.095696698719e+03 1.799092830577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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AuxInfo=1/0/N:14,19,20,7,8,17,18,12,5,6,9,13,11,15,16,10,4,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(14,15)(19,20)/CRV:2.3,3.3,6.3,7.3,14.3,15.3/rA:43OOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s3;s1s9;s10;s1s12;s10;s2;s3s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000041831 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:14,19,20,7,8,17,18,12,5,6,9,13,11,15,16,10,4,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(14,15)(19,20)/CRV:2.3,3.3,6.3,7.3,14.3,15.3/rA:43OOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s3;s1s9;s10;s1s12;s10;s2;s3s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5953.inp" -scrdir="/scratch/" chk=000041831-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 000041831 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000046 0.000013 0.087194 0.022690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.6684796319 246 572 246 75 75 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 43 43 43 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 0 254.17609999999985 AuxInfo=1/0/N:14,19,20,7,8,17,18,12,5,6,9,13,11,15,16,10,4,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(14,15)(19,20)/CRV:2.3,3.3,6.3,7.3,14.3,15.3/rA:43OOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s3;s1s9;s10;s1s12;s10;s2;s3s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295211 0.000000 4.298549 2.405869 0.000000 3.736953 7.714629 7.711071 0.000000 4.884131 9.034956 8.952699 1.486012 0.000000 4.429495 7.930222 8.295506 1.490153 2.368208 0.000000 6.094025 10.046426 10.031789 2.367402 1.543160 2.477761 0.000000 5.906076 9.468578 9.751529 2.418586 2.446679 1.559245 1.563686 0.000000 2.409403 6.577230 6.589460 1.475145 2.488289 2.503078 3.741479 3.769330 0.000000 3.796236 1.515536 1.515164 7.458544 8.670779 7.953984 9.825101 9.480000 6.202204 0.000000 1.467571 5.260551 5.274371 2.490743 3.831404 3.116920 4.846891 4.566289 1.533920 4.991807 0.000000 2.396857 2.482109 2.480865 6.129207 7.262836 6.723730 8.489766 8.240340 4.795252 1.526706 3.741898 0.000000 1.467557 2.971652 2.981115 4.920844 6.194935 5.433557 7.282359 6.939305 3.751385 2.564192 2.437240 1.532158 0.000000 4.975382 2.470767 2.470918 8.708678 9.824586 9.259695 11.068993 10.791555 7.364987 1.526326 6.302751 2.579531 3.946363 0.000000 5.121831 1.413495 2.323529 8.317500 9.706020 8.500866 10.605013 9.985788 7.321038 2.341125 5.875977 3.497527 3.674005 3.256937 0.000000 5.123896 2.323521 1.413313 8.316181 9.661715 8.703956 10.597526 10.145219 7.328028 2.340790 5.883833 3.497090 3.678941 3.256465 1.413651 0.000000 6.198550 2.521606 3.648576 9.103700 10.543463 9.095370 11.305839 10.532831 8.238784 3.709884 6.763093 4.800198 4.788785 4.489700 1.397560 2.457554 0.000000 6.201991 3.648629 2.521126 9.101246 10.459914 9.480065 11.291496 10.839958 8.251461 3.709335 6.777042 4.799444 4.796488 4.488835 2.457620 1.397489 2.890853 0.000000 7.119032 3.760074 4.187844 9.831805 11.287999 9.844719 11.965918 11.208333 9.076566 4.686637 7.555255 5.817408 5.689825 5.444900 2.403847 2.788761 1.423791 2.472947 0.000000 7.120639 4.188135 3.759684 9.830892 11.250102 10.020909 11.959504 11.350906 9.082373 4.686445 7.561547 5.817172 5.693129 5.444504 2.788905 2.403769 2.473012 1.423775 1.414278 0.000000 5.046294 9.295204 8.940695 2.140728 1.104684 3.340206 2.224973 3.414473 2.825964 8.762195 4.133510 7.346552 6.363677 9.862584 9.942381 9.750038 10.870025 10.507688 11.563727 11.398885 0.000000 5.073067 9.206596 9.305961 2.170770 1.121477 2.768466 2.199650 2.904184 2.740501 8.851369 4.224229 7.388536 6.466897 9.905863 10.013458 10.067812 10.873693 10.975826 11.729853 11.776480 1.800541 0.000000 4.426089 7.780624 8.417088 2.161248 2.846741 1.120656 3.147204 2.212116 2.673860 7.877150 3.349393 6.621140 5.467313 9.099153 8.492298 8.842359 9.078927 9.738394 9.959094 10.259558 3.879907 2.802884 0.000000 4.343988 7.409362 7.821254 2.146837 3.317559 1.104475 3.328157 2.228998 2.920710 7.570016 2.965991 6.486025 5.083837 8.957334 7.841278 8.073614 8.324026 8.766514 8.998297 9.201797 4.167048 3.832827 1.794695 0.000000 6.991417 10.995541 11.030939 3.333399 2.210778 3.353114 1.103964 2.235383 4.592705 10.761948 5.819638 9.384775 8.242690 11.956769 11.613199 11.633545 12.321925 12.361127 13.019770 13.038147 2.755474 2.441699 3.791395 4.271839 0.000000 6.432438 10.340538 10.115019 2.798428 2.177208 3.091788 1.103631 2.203618 4.199736 10.072721 5.132102 8.794760 7.529846 11.359842 10.779012 10.653227 11.471932 11.229121 12.014494 11.901961 2.436520 3.083524 3.974183 3.695440 1.788038 0.000000 6.448731 9.780557 10.009448 3.098831 3.303235 2.217107 2.212112 1.103119 4.483838 9.864475 5.024853 8.723779 7.328599 11.246640 10.153945 10.284916 10.601521 10.856694 11.159467 11.279082 4.125830 3.932811 3.020629 2.397085 2.874311 2.360449 0.000000 6.549681 10.004052 10.490775 3.247631 3.095045 2.203062 2.219793 1.104191 4.437688 10.095928 5.299267 8.843785 7.605440 11.364348 10.594331 10.868104 11.094615 11.623559 11.841356 12.087255 4.127590 3.188365 2.342281 2.891980 2.411659 3.035366 1.779497 0.000000 2.627982 6.591187 6.922023 2.163969 2.875603 2.755514 4.134880 4.036268 1.120236 6.293203 2.170247 4.845056 4.005855 7.341835 7.500548 7.674124 8.405775 8.720246 9.378837 9.518426 3.376923 2.680080 2.448237 3.300600 4.817743 4.816512 4.897222 4.448325 0.000000 2.603574 6.895772 6.587646 2.108282 2.647610 3.430881 4.082344 4.481677 1.105480 6.280666 2.149413 4.831334 3.987799 7.335039 7.650068 7.489289 8.689739 8.398412 9.492630 9.363632 2.539770 2.905695 3.670209 3.909329 4.858351 4.417618 5.200231 5.193719 1.792741 0.000000 2.131469 5.545118 5.156218 2.729581 4.051606 3.490150 4.930453 4.761347 2.178955 5.198828 1.111063 4.104421 2.718918 6.573399 5.926530 5.717155 6.798302 6.421199 7.400076 7.233609 4.179793 4.686992 4.017044 3.195310 5.976305 4.971896 5.031358 5.649514 3.097260 2.501746 0.000000 2.119864 5.102069 5.526360 2.800942 4.239560 2.854470 5.012054 4.377455 2.198990 5.161112 1.112646 4.071941 2.686974 6.532728 5.672677 5.902237 6.371839 6.784859 7.196862 7.379435 4.769622 4.585287 2.963614 2.425437 5.983574 5.366387 4.747120 5.005318 2.535483 3.091274 1.802838 0.000000 2.614766 2.747799 3.435200 6.236918 7.300274 6.727843 8.559061 8.259980 4.846804 2.151169 3.994423 1.105336 2.163343 2.803924 4.025683 4.324763 5.219900 5.687993 6.397742 6.590128 7.473722 7.262546 6.443381 6.582001 9.380748 8.994808 8.838891 8.741726 4.638922 4.959100 4.608794 4.216519 0.000000 2.613744 3.435384 2.735048 6.226830 7.220177 7.038323 8.539739 8.492064 4.854275 2.150069 3.999427 1.105374 2.163300 2.811455 4.318741 4.014035 5.682283 5.205269 6.580649 6.384740 7.142544 7.353167 7.004255 6.915682 9.405970 8.795162 9.016759 9.147112 4.980667 4.636027 4.250702 4.585626 1.781481 0.000000 2.125517 2.638486 3.375820 5.113275 6.482941 5.317512 7.423997 6.848044 4.091832 2.840129 2.701923 2.186817 1.110604 4.266042 3.304130 3.677858 4.189218 4.783879 5.180818 5.427054 6.820040 6.733715 5.267184 4.819465 8.389572 7.722754 7.173624 7.434256 4.234434 4.584174 3.090421 2.471828 2.519476 3.093175 0.000000 2.126278 3.355112 2.647023 5.102438 6.393428 5.711354 7.403013 7.131015 4.102884 2.838184 2.710763 2.187349 1.110384 4.270596 3.656958 3.298453 4.756803 4.186634 5.404417 5.168616 6.452640 6.834939 5.949903 5.272191 8.419916 7.487501 7.395220 7.914262 4.613273 4.230219 2.517876 3.066753 3.093524 2.521652 1.805000 0.000000 5.126455 2.736538 3.437548 8.826979 9.897420 9.300819 11.164976 10.845314 7.442767 2.168754 6.495180 2.846564 4.265896 1.103325 3.807834 4.127794 4.917377 5.419516 6.041021 6.247616 10.004396 9.858583 9.008695 9.061164 11.997520 11.557442 11.372399 11.323477 7.252264 7.466826 6.936690 6.658161 2.621922 3.184757 4.472201 4.828250 0.000000 5.127362 3.437809 2.739065 8.823555 9.840016 9.534935 11.153985 11.030080 7.449494 2.168994 6.502724 2.844664 4.270406 1.103353 4.129861 3.809944 5.421956 4.919502 6.250245 6.043419 9.758601 9.926303 9.425262 9.315606 12.020429 11.406456 11.519576 11.646781 7.477278 7.254480 6.708450 6.905917 3.168228 2.627838 4.828282 4.487652 1.796474 0.000000 5.899693 2.689120 2.687601 9.603799 10.775489 10.098186 11.970622 11.632986 8.307295 2.169509 7.151481 3.519279 4.732012 1.103001 3.077351 3.075851 4.127545 4.125096 4.947684 4.946592 10.825560 10.900599 9.963426 9.711677 12.888885 12.224611 12.024774 12.218348 8.323133 8.315204 7.346676 7.305228 3.805628 3.809041 4.922661 4.924267 1.793259 1.793161 0.000000 6.528662 2.833066 4.498893 9.331314 10.769146 9.176738 11.493196 10.612791 8.484150 4.247657 7.062965 5.224061 5.211010 4.943192 2.176215 3.451536 1.093261 3.984066 2.205612 3.470662 11.190445 11.023675 9.050658 8.405060 12.473552 11.740893 10.701055 11.077321 8.531742 9.031323 7.234077 6.540313 5.435868 6.203605 4.449142 5.368332 5.145827 5.968606 4.619853 0.000000 6.533916 4.498724 2.832324 9.326494 10.624476 9.836200 11.467763 11.142075 8.505194 4.246679 7.085840 5.222556 5.222987 4.941870 3.451504 2.176061 3.984040 1.093238 3.470635 2.205650 10.564513 11.199450 10.183194 9.160541 12.540851 11.320453 11.140679 11.991541 9.068627 8.532996 6.600630 7.232654 6.205895 5.418512 5.400158 4.456279 5.966264 5.147706 4.616206 5.077217 0.000000 8.038506 4.678682 5.281903 10.575469 12.049376 10.470416 12.637421 11.787845 9.900491 5.721814 8.381570 6.830231 6.640428 6.436236 3.398629 3.883616 2.177437 3.459043 1.094930 2.175536 12.380089 12.499380 10.576338 9.568447 13.687694 12.681996 11.674549 12.383125 10.187260 10.383880 8.230884 7.925784 7.349413 7.634867 6.033897 6.379398 6.961710 7.279510 5.887389 2.532789 4.370672 0.000000 8.040989 5.282178 4.678267 10.573922 11.986544 10.761630 12.626635 12.026418 9.909855 5.721536 8.391547 6.829864 6.645402 6.435659 3.883742 3.398577 3.459063 2.177480 2.175500 1.094913 12.106924 12.576563 11.072102 9.904443 13.718514 12.493052 11.875853 12.795960 10.413462 10.174796 7.965087 8.217013 7.643857 7.335065 6.404888 6.024228 7.276763 6.964123 5.885792 4.370618 2.532973 2.498820 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:14,19,20,7,8,17,18,12,5,6,9,13,11,15,16,10,4,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(14,15)(19,20)/CRV:2.3,3.3,6.3,7.3,14.3,15.3/rA:43OOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s3;s1s9;s10;s1s12;s10;s2;s3s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6828230 0.1050344 0.0973406 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= 13861 NPrTT= 69867 LenC2= 11121 LenP2D= 34503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.53D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.354843540669 -902.442115079162 -0.087271538493 -902.663855704344 -0.221740625182 -902.674790890425 -0.010935186081 -902.700909120199 -0.026118229774 -902.702387988542 -0.001478868344 -902.702459383352 -0.000071394809 -902.702471257012 -0.000011873661 -902.702569835934 -0.000098578922 -902.702570083960 -0.000000248026 -902.702570195443 -0.000000111483 -902.702570273267 -0.000000077824 -902.702570288662 -0.000000015395 -902.702570289142 -0.000000000480 -902.702570289145 -0.000000000003 -902.702570289150 -0.000000000005 -902.702570289 16 8.982327772277e+02 -5.095696563077e+03 1.799092735928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064909. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.51D+02 8.39D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 6.43D+01 2.11D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.65D-01 7.46D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.92D-05 7.72D-04. 68 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.26D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.53D-13 8.11D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.37D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 589 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.418 26.500 192.594 2.167 -1.879 161.230 267.117 69.208 333.661 9.395 -5.496 325.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3128.300S Tue May 9 00:38:51 2017 -18.80141 -18.80133 -18.75531 -13.98104 -10.02691 -9.96467 -9.96436 -9.93723 -9.93233 -9.91218 -9.91207 -9.91123 -9.91099 -9.91093 -9.90773 -9.90742 -9.90585 -9.89982 -9.89088 -9.88920 -1.01773 -0.93546 -0.92513 -0.83983 -0.78517 -0.73604 -0.71006 -0.68260 -0.67884 -0.65518 -0.64830 -0.63601 -0.57613 -0.55922 -0.55659 -0.54593 -0.53629 -0.51473 -0.50128 -0.47603 -0.45523 -0.45010 -0.43488 -0.43345 -0.42676 -0.42247 -0.40021 -0.39921 -0.39597 -0.39498 -0.38013 -0.36790 -0.36399 -0.36128 -0.35147 -0.34659 -0.33807 -0.33395 -0.32981 -0.32476 -0.31755 -0.31243 -0.30497 -0.30200 -0.29947 -0.29886 -0.29593 -0.28521 -0.27530 -0.27340 -0.26062 -0.21855 -0.19835 -0.18182 -0.15701 -0.03625 -0.02649 0.04005 0.04728 0.05349 0.06917 0.08056 0.09136 0.09930 0.10168 0.10563 0.10763 0.11173 0.11881 0.12196 0.13324 0.13453 0.14152 0.14273 0.14561 0.14778 0.14942 0.15494 0.15607 0.16194 0.16450 0.16759 0.17454 0.17624 0.17987 0.18641 0.18787 0.19967 0.20404 0.21535 0.22050 0.22454 0.22801 0.23026 0.23578 0.23954 0.24321 0.25078 0.25343 0.25738 0.26678 0.27036 0.27438 0.27933 0.28127 0.28755 0.29974 0.30328 0.31277 0.31773 0.33424 0.33806 0.34298 0.34917 0.35349 0.35716 0.35750 0.36194 0.37007 0.37497 0.37716 0.37847 0.38546 0.38907 0.39583 0.40134 0.40998 0.41962 0.42201 0.43444 0.43619 0.44382 0.44542 0.45422 0.45758 0.46753 0.48194 0.49702 0.50120 0.50686 0.51431 0.53105 0.54846 0.56702 0.58227 0.60232 0.61929 0.62322 0.63483 0.64646 0.65103 0.69973 0.71299 0.78929 0.81295 0.81886 0.83638 0.84085 0.86073 0.87409 0.88011 0.88307 0.90098 0.90966 0.92339 0.92635 0.93394 0.94006 0.96479 0.97513 0.97669 0.98535 1.00425 1.01502 1.01642 1.02588 1.04302 1.05343 1.07026 1.08267 1.08366 1.09538 1.11304 1.12704 1.13418 1.14284 1.14769 1.15418 1.16079 1.17437 1.19369 1.19589 1.21095 1.22072 1.23312 1.25040 1.27213 1.29500 1.32788 1.41079 1.45233 1.51264 1.54697 1.77322 1.77722 1.84319 22.27898 22.45902 22.49279 22.52187 22.54154 22.56179 22.57677 22.59001 22.61155 22.61911 22.62320 22.64028 22.66032 22.66990 22.68336 22.76497 31.54362 41.54583 41.56675 41.58842 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 O O O N 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 -0.279079 -0.285981 -0.284980 -0.088873 -0.354749 -0.371530 -0.443273 -0.448984 -0.380281 0.294096 -0.262221 -0.416000 -0.260548 -0.688420 0.200581 0.200556 -0.361446 -0.361091 -0.215607 -0.215596 0.228996 0.175059 0.183435 0.218667 0.204807 0.228728 0.224415 0.215052 0.189034 0.227998 0.202127 0.197280 0.224701 0.225959 0.210038 0.211872 0.230343 0.230434 0.240724 0.248830 0.249238 0.227784 0.227906 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 O O O N C C C C C C C C C C C C C C C C -0.279079 -0.285981 -0.284980 -0.088873 0.049306 0.030571 -0.009738 -0.009516 0.036751 0.294096 0.137185 0.034660 0.161362 0.013081 0.200581 0.200556 -0.112615 -0.111853 0.012177 0.012310 0.00000 -1.04746002e-01 1.03579649e-01 -2.45010245e-01 2.03418250e+02 2.64997654e+01 1.92594002e+02 2.16715841e+00 -1.87875585e+00 1.61230167e+02 -5.3993 -2.8089 0.0006 0.0006 0.0008 6.9339 16.0111 20.0562 21.9269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9014 19.7664 21.8682 49.6097 51.4400 60.6750 73.4356 107.9498 118.4714 126.1304 154.0552 167.8647 199.3788 206.5677 246.9202 260.2920 261.7297 329.9218 336.9213 341.3543 373.8571 415.7397 453.5710 460.6139 524.2994 548.7909 549.6261 593.0246 604.9266 633.5590 651.8448 704.4937 727.0839 730.5101 744.0427 770.2742 804.4486 809.1153 817.1919 837.0072 839.8173 843.3954 866.9896 902.0788 913.6499 926.5341 940.9047 958.1434 958.7754 967.0321 1005.8114 1008.0081 1042.0412 1058.3407 1060.8084 1073.5196 1080.9702 1093.3425 1098.4917 1110.7814 1138.6410 1145.7359 1147.3062 1162.4553 1163.1301 1186.1350 1196.8451 1202.3091 1207.4565 1220.8462 1227.3043 1241.5036 1244.2637 1268.8862 1271.7466 1277.3943 1288.3473 1295.5031 1302.5106 1315.5300 1337.4215 1350.8271 1379.3028 1386.4793 1410.0284 1411.1952 1443.9111 1444.4476 1459.2604 1460.6544 1463.1633 1465.8814 1466.5711 1477.9427 1481.2150 1482.7377 1496.9875 1499.1099 1604.8333 1624.7328 2834.8016 2846.8076 2861.5202 2928.4800 2946.9971 2985.9740 2999.7435 3000.6453 3010.7026 3016.9122 3020.7231 3027.7651 3039.2171 3042.5414 3067.6817 3078.3513 3091.3668 3106.7069 3107.2559 3139.3201 3157.3164 3174.3840 3181.7278 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