Gaussian 09 GINC-KIMIK2133 CBGUSER 000037060 EM64L-G09RevD.01 4-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 268.1827999999999 0 1 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14738.inp" -scrdir="/scratch/" chk=000037060.chk nprocshared=8 mem=31GB #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 000037060 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 9 14 6 41 20 7 8 26 15 20 44 7 9 22 23 24 10 11 25 27 28 29 30 31 32 33 34 13 15 35 36 16 17 18 19 37 38 18 39 19 40 42 43 21 45 46 47 1.4242 1.3693 1.4304 0.9727 1.2282 1.4565 1.4567 1.0199 1.4385 1.3879 1.0161 1.5305 1.5271 1.0959 1.0982 1.0962 1.526 1.5254 1.0979 1.0964 1.0968 1.0962 1.0941 1.0958 1.0959 1.0958 1.0955 1.491 1.5338 1.0981 1.0977 1.3949 1.3949 1.3949 1.3948 1.0955 1.0955 1.3948 1.0869 1.3948 1.0868 1.086 1.0865 1.5052 1.0939 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 7 7 8 15 15 20 2 2 2 7 7 9 4 4 4 6 6 23 4 4 4 10 10 11 1 1 1 6 6 27 8 8 8 29 29 30 8 8 8 32 32 33 13 13 13 15 15 35 12 12 16 1 1 18 5 5 5 12 12 37 13 13 18 13 13 19 14 14 16 14 14 17 3 3 5 20 20 20 45 45 46 1 2 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 41 8 26 26 20 44 44 7 9 22 9 22 22 6 23 24 23 24 24 10 11 25 11 25 25 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 16 17 17 18 19 19 12 37 38 37 38 38 18 39 39 19 40 40 16 42 42 17 43 43 5 21 21 45 46 47 46 47 47 116.7057 107.7599 110.9563 108.6285 110.1822 123.3973 117.6621 118.9403 108.2017 108.5672 107.3251 113.3304 109.8929 109.3348 112.0856 110.3881 111.5518 108.2674 108.5937 105.6981 110.2798 109.448 110.5267 111.0603 108.8911 106.5731 108.8458 107.7481 112.8314 109.298 108.8809 109.1846 111.398 112.3196 110.4341 107.9783 107.4998 106.9851 111.5159 111.1929 110.6891 108.0158 107.7646 107.4946 113.574 109.4064 109.5829 109.6375 108.9119 105.4055 120.0349 119.9757 119.9894 119.9781 120.016 120.0058 112.3294 107.158 109.0535 110.6538 109.5076 108.017 120.0139 120.7732 119.2106 120.0057 120.7194 119.2748 119.9881 122.3678 117.6159 119.9971 120.2869 119.7158 125.672 121.8404 112.4787 110.2824 109.6819 109.4641 108.6304 109.4845 109.2777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 41 41 41 8 8 8 26 26 26 7 7 7 26 26 26 20 20 20 44 44 44 15 15 44 44 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 15 15 35 35 36 36 13 13 13 35 35 35 36 36 36 12 12 17 17 12 12 16 16 1 1 19 19 1 1 18 18 13 13 39 39 13 13 40 40 3 3 3 5 5 5 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 9 9 9 14 14 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 20 20 20 20 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 6 27 28 18 19 7 9 22 6 23 24 6 23 24 10 11 25 10 11 25 12 37 38 12 37 38 3 21 3 21 4 23 24 4 23 24 4 23 24 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 17 5 37 38 5 37 38 5 37 38 18 39 18 39 19 40 19 40 16 42 16 42 17 43 17 43 14 42 14 42 14 43 14 43 45 46 47 45 46 47 149.2902 -92.2921 28.3129 30.0091 -149.9721 64.6459 -58.7371 -176.8134 177.5914 -61.6321 55.5705 -61.1453 59.6311 176.8337 -79.5668 157.9704 40.892 160.088 37.6252 -79.4532 89.9948 -148.2773 -31.5913 -90.2044 31.5235 148.2095 0.0132 178.9352 -179.7853 -0.8632 -178.3547 59.6496 -54.6599 -57.9002 -179.896 65.7945 64.7505 -57.2452 -171.5547 58.8595 -58.5786 -177.7702 -61.3875 -178.8256 61.9829 175.6532 58.2151 -60.9764 -56.4035 64.8767 -175.7867 65.1066 -173.6131 -54.2766 -177.8395 -56.5592 62.7773 60.4947 -60.1303 -179.5416 -61.5011 177.874 58.4626 -179.9634 59.4116 -59.9997 -89.9908 89.9957 32.8614 -147.1521 147.9655 -32.048 60.882 -58.8306 -177.7916 -61.843 178.4444 59.4835 -176.7027 63.5847 -55.3762 179.9981 -0.558 0.0116 179.4555 -179.9975 -0.1485 -0.011 179.838 -179.9712 2.0071 0.01 -178.0117 179.9717 0.1075 -0.0094 -179.8736 -0.0111 178.1032 -179.4637 -1.3494 0.0099 179.8749 -179.8412 0.0238 -133.12 -13.5225 106.365 47.9107 167.5082 -72.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13600 LenP2D= 41904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.04D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00171 0.00318 0.00335 0.00424 0.00436 0.00496 0.00550 0.00809 0.00924 0.01080 0.01140 0.01442 0.01635 0.01857 0.02032 0.02147 0.02156 0.02158 0.02159 0.02164 0.02171 0.02262 0.02355 0.02369 0.03328 0.04178 0.04313 0.04350 0.04449 0.04538 0.04864 0.05073 0.05376 0.05533 0.05565 0.05572 0.05648 0.05675 0.05692 0.05837 0.05859 0.06250 0.06975 0.07459 0.07509 0.09158 0.09294 0.09622 0.11132 0.12159 0.12740 0.12911 0.12993 0.13492 0.15180 0.15895 0.15985 0.15996 0.15997 0.15999 0.16001 0.16009 0.16027 0.16033 0.16054 0.16084 0.16216 0.16343 0.16367 0.17005 0.17238 0.17867 0.20451 0.20995 0.21965 0.22007 0.22017 0.22183 0.22859 0.23022 0.23479 0.24008 0.24318 0.24936 0.25047 0.25462 0.28729 0.29485 0.29808 0.30103 0.30629 0.31396 0.32213 0.33506 0.33852 0.33901 0.33938 0.33980 0.34087 0.34104 0.34142 0.34144 0.34150 0.34174 0.34179 0.34192 0.34261 0.34278 0.34360 0.34366 0.34467 0.34480 0.34801 0.35158 0.35180 0.35245 0.35490 0.37544 0.38402 0.39301 0.40442 0.41935 0.42349 0.43046 0.44388 0.45008 0.46332 0.46589 0.46719 0.47689 0.48110 0.52727 0.52884 0.87903 RFO step: Lambda=-3.92015632D-08. 1 2 3 0.00174123 0.00000172 0.00000000 0.00000128 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.79777 2.65357 2.77774 1.87694 2.39903 2.79677 2.81834 1.94487 2.77578 2.62317 1.93053 2.92715 2.89724 2.08960 2.10308 2.08758 2.91973 2.91422 2.11420 2.09231 2.09100 2.08880 2.08806 2.08992 2.09002 2.09234 2.08654 2.87579 2.94180 2.08883 2.09271 2.67654 2.68849 2.67499 2.67857 2.09326 2.08590 2.67411 2.07270 2.65849 2.07345 2.06691 2.06853 2.88734 2.08639 2.08521 2.08597 2.06361 1.86501 2.03667 1.94258 1.93544 2.14021 2.05792 2.08310 1.93672 1.93322 1.83001 1.95576 1.90982 1.89350 1.93390 1.98521 1.89925 1.87855 1.89361 1.87045 1.92730 1.89775 1.93349 1.93520 1.88595 1.88392 1.83866 1.90591 1.92768 1.93612 1.91251 1.94046 1.91671 1.95039 1.92990 1.88286 1.89992 1.88264 1.92259 1.94421 1.93245 1.89052 1.89082 1.88166 1.97035 1.92873 1.92377 1.88957 1.87629 1.87166 2.11915 2.10872 2.05475 2.16960 2.01940 2.09418 1.96650 1.91218 1.85616 1.91193 1.92273 1.89242 2.12531 2.08118 2.07660 2.11955 2.08505 2.07853 2.08179 2.11293 2.08844 2.09078 2.07441 2.11798 2.13799 2.13146 2.01371 1.98329 1.90255 1.90202 1.90319 1.89952 1.86998 -3.13239 -1.05195 1.08709 -0.02431 3.11430 1.36654 -0.81732 -2.85648 2.67788 -1.48631 0.59727 -1.36005 0.75894 2.84253 -1.33833 2.81797 0.75041 2.69617 0.56928 -1.49828 1.97880 -2.17122 -0.12936 -1.09514 1.03803 3.07989 0.02544 -3.12370 3.09845 -0.05070 2.96827 0.78763 -1.23092 -1.14379 2.95875 0.94020 0.95720 -1.22344 3.04120 0.97457 -1.08565 3.04843 -1.19850 3.02447 0.87536 2.97423 0.91401 -1.23509 -1.11045 0.97835 3.07573 0.99418 3.08298 -1.10282 3.05553 -1.13886 0.95853 1.01178 -1.08654 3.10288 -1.11029 3.07457 0.98081 3.11031 1.01200 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-0.00052 -0.00049 -0.00048 -0.00058 -0.00056 -0.00055 -0.00053 -0.00050 -0.00050 -0.00015 -0.00017 -0.00016 -0.00006 -0.00009 -0.00007 -0.00014 -0.00017 -0.00015 0.00044 0.00043 0.00040 0.00039 0.00046 0.00044 -0.00025 -0.00013 -0.00025 -0.00026 -0.00015 -0.00027 -0.00020 -0.00008 -0.00020 -0.00002 -0.00006 -0.00001 -0.00004 0.00005 0.00005 0.00003 0.00004 -0.00004 0.00005 -0.00002 0.00007 0.00006 -0.00003 0.00004 -0.00005 0.00000 -0.00009 0.00003 -0.00005 -0.00005 0.00005 -0.00006 0.00004 0.00330 0.00347 0.00335 0.00368 0.00384 0.00373 2.79796 2.65363 2.77799 1.87693 2.39911 2.79682 2.81840 1.94485 2.77579 2.62307 1.93053 2.92711 2.89711 2.08956 2.10303 2.08757 2.91970 2.91419 2.11414 2.09228 2.09098 2.08880 2.08806 2.08993 2.09001 2.09234 2.08654 2.87573 2.94186 2.08883 2.09271 2.67653 2.68848 2.67499 2.67855 2.09324 2.08589 2.67410 2.07269 2.65849 2.07344 2.06689 2.06853 2.88724 2.08639 2.08517 2.08602 2.06357 1.86501 2.03673 1.94264 1.93545 2.14028 2.05784 2.08312 1.93679 1.93311 1.82996 1.95583 1.90974 1.89358 1.93376 1.98517 1.89925 1.87860 1.89377 1.87042 1.92723 1.89772 1.93350 1.93522 1.88600 1.88393 1.83866 1.90587 1.92761 1.93606 1.91266 1.94047 1.91672 1.95037 1.92994 1.88289 1.89986 1.88263 1.92261 1.94422 1.93244 1.89052 1.89081 1.88165 1.97035 1.92878 1.92384 1.88952 1.87624 1.87165 2.11913 2.10872 2.05478 2.16964 2.01936 2.09418 1.96648 1.91211 1.85618 1.91190 1.92269 1.89255 2.12529 2.08118 2.07662 2.11953 2.08504 2.07856 2.08180 2.11299 2.08838 2.09080 2.07437 2.11799 2.13802 2.13132 2.01382 1.98344 1.90252 1.90200 1.90325 1.89941 1.86990 -3.13213 -1.05178 1.08721 -0.02429 3.11429 1.36574 -0.81818 -2.85737 2.67581 -1.48845 0.59508 -1.36200 0.75693 2.84046 -1.33820 2.81813 0.75057 2.69615 0.56929 -1.49827 1.97857 -2.17155 -0.12956 -1.09545 1.03762 3.07960 0.02525 -3.12428 3.09833 -0.05120 2.96815 0.78762 -1.23101 -1.14394 2.95870 0.94008 0.95715 -1.22339 3.04117 0.97521 -1.08493 3.04908 -1.19793 3.02512 0.87594 2.97480 0.91466 -1.23452 -1.11097 0.97785 3.07525 0.99360 3.08242 -1.10337 3.05500 -1.13936 0.95803 1.01163 -1.08672 3.10272 -1.11035 3.07449 0.98074 3.11017 1.01183 -1.08192 -1.71837 1.38658 0.40060 -2.77763 2.46640 -0.71184 1.06436 -1.06883 3.13399 -1.07669 3.07330 0.99293 -3.09335 1.05665 -1.02372 3.10509 -0.05175 -0.00095 3.12539 -3.10646 0.04601 -0.00020 -3.13091 3.13910 0.00490 0.00064 -3.13356 -3.14047 -0.00633 -0.00175 3.13239 0.00073 3.13503 -3.12565 0.00865 0.00154 -3.13241 3.13229 -0.00166 -3.09980 -0.97322 1.06212 0.04969 2.17627 -2.07157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.007530 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 9 14 6 41 20 7 8 26 15 20 44 7 9 22 23 24 10 11 25 27 28 29 30 31 32 33 34 13 15 35 36 16 17 18 19 37 38 18 39 19 40 42 43 21 45 46 47 1.4805 1.4042 1.4699 0.9932 1.2695 1.48 1.4914 1.0292 1.4689 1.3881 1.0216 1.549 1.5332 1.1058 1.1129 1.1047 1.5451 1.5421 1.1188 1.1072 1.1065 1.1053 1.105 1.1059 1.106 1.1072 1.1041 1.5218 1.5567 1.1054 1.1074 1.4164 1.4227 1.4155 1.4174 1.1077 1.1038 1.4151 1.0968 1.4068 1.0972 1.0938 1.0946 1.5279 1.1041 1.1034 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 7 7 8 15 15 20 2 2 2 7 7 9 4 4 4 6 6 23 4 4 4 10 10 11 1 1 1 6 6 27 8 8 8 29 29 30 8 8 8 32 32 33 13 13 13 15 15 35 12 12 16 1 1 18 5 5 5 12 12 37 13 13 18 13 13 19 14 14 16 14 14 17 3 3 5 20 20 20 45 45 46 1 2 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 41 8 26 26 20 44 44 7 9 22 9 22 22 6 23 24 23 24 24 10 11 25 11 25 25 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 16 17 17 18 19 19 12 37 38 37 38 38 18 39 39 19 40 40 16 42 42 17 43 43 5 21 21 45 46 47 46 47 47 118.2364 106.857 116.6927 111.3019 110.8926 122.6252 117.91 119.3529 110.966 110.7652 104.8519 112.0565 109.4246 108.4893 110.8042 113.7439 108.8188 107.6332 108.4957 107.169 110.426 108.7328 110.7806 110.8786 108.0567 107.9409 105.3472 109.2006 110.4477 110.9316 109.5789 111.1802 109.8196 111.7492 110.5749 107.8797 108.8571 107.8672 110.1561 111.3948 110.7212 108.3186 108.3361 107.8112 112.893 110.5081 110.2237 108.2644 107.5033 107.2382 121.4185 120.8209 117.7287 124.3087 115.7032 119.9879 112.6719 109.5596 106.3503 109.5454 110.1641 108.4276 121.7711 119.2431 118.9802 121.4416 119.4647 119.0908 119.2777 121.0622 119.6587 119.7929 118.8547 121.351 122.4976 122.1237 115.3772 113.6341 109.0081 108.9775 109.0446 108.8342 107.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 41 41 41 8 8 8 26 26 26 7 7 7 26 26 26 20 20 20 44 44 44 15 15 44 44 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 15 15 35 35 36 36 13 13 13 35 35 35 36 36 36 12 12 17 17 12 12 16 16 1 1 19 19 1 1 18 18 13 13 39 39 13 13 40 40 3 3 3 5 5 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 9 9 9 14 14 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 20 20 20 20 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 6 27 28 18 19 7 9 22 6 23 24 6 23 24 10 11 25 10 11 25 12 37 38 12 37 38 3 21 3 21 4 23 24 4 23 24 4 23 24 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 17 5 37 38 5 37 38 5 37 38 18 39 18 39 19 40 19 40 16 42 16 42 17 43 17 43 14 42 14 42 14 43 14 43 45 46 47 45 46 -179.4724 -60.2722 62.2858 -1.3927 178.4362 78.297 -46.8289 -163.6643 153.4311 -85.1595 34.2213 -77.9252 43.4843 162.865 -76.6805 161.4581 42.9953 154.479 32.6175 -85.8452 113.3771 -124.4016 -7.4116 -62.7466 59.4747 176.4647 1.4579 -178.975 177.5278 -2.9051 170.0693 45.1279 -70.5265 -65.5344 169.5242 53.8697 54.8435 -70.0979 174.2477 55.8386 -62.2029 174.6624 -68.6692 173.2893 50.1546 170.4107 52.3691 -70.7656 -63.6243 56.0551 176.2263 56.9623 176.6416 -63.1871 175.069 -65.2516 54.9196 57.9704 -62.2544 177.7819 -63.615 176.1601 56.1964 178.2079 57.9831 -61.9807 -98.4807 79.4205 22.9299 -159.169 141.2881 -40.8107 60.9974 -61.2319 179.5785 -61.6748 176.0959 56.9063 -177.2246 60.5461 -58.6436 177.9099 -2.9621 -0.0539 179.0742 -177.9896 2.6331 -0.013 -179.3903 179.8594 0.2783 0.0374 -179.5437 -179.9394 -0.361 -0.1026 179.4758 0.0419 179.6289 -179.0884 0.4986 0.0908 -179.4767 179.4704 -0.0972 -177.7948 -55.9603 60.663 2.6363 124.4708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780583 0.000000 8.207648 10.793830 0.000000 3.526323 3.702671 9.196011 0.000000 6.380898 8.955206 2.328712 7.076698 0.000000 2.401154 1.430437 9.815993 2.477936 7.934722 0.000000 2.950061 2.399249 9.962976 1.456482 7.876446 1.530529 0.000000 4.563675 4.798249 9.632967 1.456669 7.397493 3.772842 2.400174 0.000000 1.424175 2.401974 8.462886 2.995782 6.705181 1.527145 2.554607 4.328449 0.000000 4.400633 5.273335 9.035256 2.447755 6.723037 4.402692 3.078371 1.526005 4.628133 0.000000 5.745558 6.065797 9.589072 2.434795 7.426239 4.888342 3.704498 1.525365 5.328248 2.515623 0.000000 5.650023 8.426272 3.582681 7.443921 2.469446 7.743686 7.820778 7.862318 6.417173 6.955989 8.346104 0.000000 4.158995 6.935701 4.585117 6.153940 3.005428 6.281762 6.412520 6.693365 4.964495 5.876222 7.334084 1.491028 0.000000 1.369270 4.147738 6.949152 4.122083 5.144600 3.611125 3.944243 4.990233 2.378222 4.532065 6.002957 4.280753 2.789725 0.000000 6.419031 9.124414 2.903046 7.507826 1.438495 8.260812 8.140776 7.735746 7.032494 6.818593 7.962800 1.533759 2.530767 5.091956 0.000000 3.665986 6.332819 4.657379 5.721187 3.253460 5.597151 5.986978 6.519863 4.151431 6.007453 7.114058 2.500183 1.394894 2.415812 3.359838 0.000000 3.666324 6.375727 5.830142 5.706753 4.024643 5.863415 5.797574 6.094331 4.749794 5.096321 6.934518 2.499416 1.394867 2.415874 3.359081 2.415875 0.000000 2.393649 4.965511 5.943409 4.721709 4.393445 4.256720 4.802556 5.706321 2.782156 5.394179 6.460344 3.781787 2.416084 1.394943 4.588082 1.394764 2.789778 0.000000 2.394016 5.020025 6.901056 4.704112 4.991534 4.601144 4.564137 5.214687 3.614724 4.356428 6.261999 3.781257 2.416003 1.394838 4.587512 2.789617 1.394813 2.416093 0.000000 7.346255 9.860447 1.228244 8.052868 1.387876 8.809044 8.890402 8.472382 7.519525 7.939344 8.382084 3.333507 4.027348 6.141863 2.488640 3.992057 5.220613 5.166007 6.164966 0.000000 7.556905 9.825162 2.392682 7.796820 2.406105 8.652417 8.767603 8.273541 7.447325 7.994673 7.982481 4.585040 4.933818 6.519493 3.782591 4.549037 6.088700 5.456550 6.793655 1.505218 0.000000 3.344896 2.044725 10.212306 2.775718 8.417245 1.095934 2.164504 4.124991 2.154412 5.039787 4.993030 8.451608 7.023566 4.464069 8.897759 6.195172 6.751000 4.866260 5.556615 9.178479 8.849273 0.000000 3.929359 2.625206 11.027317 2.107572 8.924037 2.145295 1.098204 2.673824 3.482375 3.577818 3.902401 8.900029 7.495489 5.003495 9.194188 7.083077 6.827670 5.882090 5.571777 9.937081 9.762314 2.457368 0.000000 2.663707 2.589789 9.880443 2.120363 7.740935 2.148035 1.096186 2.643241 2.832955 2.759647 4.124150 7.420048 6.016728 3.585854 7.812265 5.801319 5.203107 4.688967 3.924531 8.858207 8.917963 3.055400 1.749033 0.000000 5.104536 4.805246 10.712495 2.109239 8.466023 4.007241 2.524781 1.097921 4.874049 2.149194 2.118387 8.815371 7.608008 5.719820 8.744795 7.455018 6.899247 6.557272 5.917636 9.559538 9.369375 4.316171 2.338797 2.742961 0.000000 4.159987 3.979558 9.521325 1.019929 7.502708 2.679822 2.027467 2.046287 3.307753 3.317513 2.483938 8.076176 6.810209 4.802124 8.090667 6.219621 6.512401 5.198710 5.545596 8.354387 7.919666 2.552900 2.382110 2.952181 2.534737 0.000000 2.045067 2.635390 8.665569 3.998403 7.131134 2.154278 3.490264 5.378981 1.096387 5.724275 6.316543 6.742008 5.325423 2.885040 7.490480 4.340542 5.278197 2.970304 4.223953 7.804057 7.705286 2.466956 4.286623 3.804125 5.886884 4.152263 0.000000 2.107919 3.345428 7.752919 2.673248 5.980044 2.149202 2.805889 4.009760 1.096761 4.373754 4.751400 6.063816 4.694377 2.533311 6.483913 3.796862 4.673988 2.570499 3.746649 6.740728 6.535976 2.478835 3.787010 3.232978 4.740048 2.866883 1.787526 0.000000 4.170546 5.573723 7.945904 2.697083 5.631010 4.584276 3.513513 2.179660 4.450572 1.096182 2.822401 5.971256 4.963720 3.995041 5.758395 5.128985 4.316153 4.687201 3.780365 6.852777 6.948787 5.229990 4.242091 3.231474 3.073189 3.533657 5.516765 4.031148 0.000000 3.939629 4.760369 9.376171 2.775247 7.079555 4.148555 2.863557 2.189505 4.414622 1.094115 3.480339 6.928078 5.764552 4.187090 7.003542 5.967826 4.795132 5.269599 3.891668 8.344000 8.536257 4.956090 3.359482 2.183708 2.494170 3.755178 5.488108 4.414919 1.771744 0.000000 5.452867 6.257848 9.524947 3.397775 7.201472 5.442566 4.045813 2.167295 5.723663 1.095821 2.722010 7.525104 6.582834 5.512966 7.237059 6.856739 5.760135 6.367707 5.168167 8.440410 8.520368 6.042910 4.370753 3.701608 2.506709 4.157702 6.819886 5.449250 1.767726 1.760225 0.000000 5.672636 6.408352 8.605804 2.714033 6.495917 5.118741 4.133994 2.180375 5.253328 2.794804 1.095934 7.629345 6.718613 5.712244 7.139081 6.474327 6.488799 5.971965 5.987585 7.389986 6.937432 5.227585 4.563425 4.536663 3.051624 2.752736 6.205842 4.500283 2.658827 3.827027 3.080518 0.000000 6.196887 6.132618 10.229126 2.706264 8.154745 4.946007 3.901493 2.176211 5.551577 3.475596 1.095757 9.155586 8.101813 6.599479 8.802253 7.729172 7.777627 6.978528 7.032091 9.007980 8.460787 4.815541 3.908323 4.550184 2.459811 2.337073 6.447473 4.975384 3.828978 4.332586 3.732579 1.773292 0.000000 6.590074 6.919563 10.106556 3.391162 7.915733 5.832041 4.526325 2.169722 6.306615 2.758081 1.095527 8.866208 7.945362 6.789579 8.372923 7.876972 7.462704 7.316747 6.868666 8.913778 8.566940 5.992922 4.613299 4.791558 2.456102 3.530851 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-41.2362 21.2850 -1814.8843 -1566.0463 -592.6190 138.0367 56.6846 2.7716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776200 0.000000 8.711457 11.451173 0.000000 3.747785 3.781826 10.741573 0.000000 6.468378 9.233998 2.330690 8.573577 0.000000 2.396665 1.469919 10.753950 2.493624 8.554120 0.000000 2.981887 2.487849 10.967513 1.479987 8.709655 1.548980 0.000000 4.522137 4.995112 10.593458 1.491401 8.449870 3.822810 2.529359 0.000000 1.480516 2.471680 9.318326 3.054385 7.170454 1.533152 2.556069 4.183448 0.000000 4.087860 5.394258 9.193095 2.493964 7.046135 4.265420 3.198135 1.545054 4.126950 0.000000 5.833096 6.234626 11.126285 2.465714 9.137496 4.952996 3.817506 1.542138 5.269085 2.542383 0.000000 5.775439 8.383026 3.921886 8.802198 2.518695 8.066741 8.544775 9.009412 6.672640 7.762480 9.984157 0.000000 4.254664 6.874315 4.992268 7.374774 3.054613 6.551393 7.052231 7.676039 5.178724 6.524527 8.725320 1.521800 0.000000 1.404207 4.093965 7.407063 4.812940 5.197431 3.725591 4.280578 5.387406 2.476060 4.602547 6.605887 4.374572 2.853255 0.000000 6.507362 9.239121 2.867099 9.116902 1.468878 8.780586 9.018856 9.074767 7.423440 7.682845 9.948550 1.556735 2.565631 5.157746 0.000000 3.759889 6.316913 5.345339 6.616405 3.444350 5.807315 6.441483 7.065360 4.320004 6.050017 7.992436 2.563033 1.416362 2.442419 3.498749 0.000000 3.689034 6.225469 6.045054 6.985074 3.968614 6.084824 6.454353 7.238440 4.918039 6.114125 8.457723 2.560952 1.422689 2.443324 3.326338 2.430076 0.000000 2.493255 4.986349 6.591299 5.323049 4.547771 4.402044 5.097928 5.928686 2.905825 5.105309 6.912914 3.871296 2.473684 1.415543 4.717147 1.415076 2.823955 0.000000 2.389019 4.875232 7.168697 5.785440 4.953679 4.771866 5.121335 6.141893 3.749430 5.186681 7.456542 3.860730 2.468037 1.417437 4.581198 2.816044 1.406814 2.453284 0.000000 7.671110 10.410159 1.269513 9.513423 1.388120 9.638942 9.794797 9.344684 8.227716 7.954368 9.858049 3.563720 4.297807 6.426502 2.506606 4.492240 5.326652 5.614591 6.301974 0.000000 7.890014 10.543926 2.451339 9.153616 2.465636 9.592078 9.659808 8.908376 8.223167 7.580947 9.194251 4.779002 5.179831 6.795866 3.858469 5.014446 6.193002 5.893409 6.928180 1.527915 0.000000 3.356998 2.053443 11.382432 2.702822 9.255938 1.105769 2.182043 4.179452 2.156047 4.863498 5.033507 8.822429 7.328303 4.583588 9.569474 6.437283 7.000582 5.025246 5.741594 10.258499 10.105385 0.000000 3.866878 2.602451 12.037460 2.180665 9.762050 2.163858 1.112901 3.055149 3.488340 3.983231 4.231517 9.523633 8.023728 5.222965 10.016719 7.471421 7.327233 6.124609 5.953512 10.871044 10.751289 2.557183 0.000000 2.582882 2.811636 10.395464 2.113175 8.093390 2.169187 1.104700 2.616514 2.736343 2.808469 4.113232 7.918121 6.451434 3.778903 8.316224 6.032328 5.711479 4.788297 4.380000 9.244480 9.215745 3.082062 1.784584 0.000000 4.980661 5.144874 11.336278 2.158690 9.147509 4.210802 2.708853 1.118788 4.818709 2.170360 2.166287 9.624717 8.281896 5.938301 9.671125 7.807234 7.676126 6.671609 6.522698 10.105318 9.746517 4.638528 2.872840 2.656637 0.000000 4.555862 4.115202 11.553422 1.029182 9.436862 2.866106 2.087166 2.092428 3.632205 3.358919 2.496344 9.676331 8.246783 5.662254 10.028330 7.396293 7.917275 6.074639 6.711424 10.319682 9.877200 2.675301 2.416367 2.968862 2.638097 0.000000 2.120384 2.763075 9.399464 4.006431 7.368901 2.188453 3.518710 5.218993 1.107200 5.177289 6.196441 6.632787 5.189879 2.763316 7.564063 4.215311 5.102180 2.867575 4.073777 8.378726 8.426601 2.457725 4.331872 3.786127 5.884213 4.425200 0.000000 2.135627 3.422040 8.884914 2.646214 6.781685 2.170688 2.721818 3.637492 1.106507 3.499880 4.531457 6.666360 5.234640 2.796511 7.246426 4.249056 5.151493 2.892362 4.119037 7.733413 7.549744 2.559216 3.777372 2.940439 4.470614 3.239049 1.826343 0.000000 4.078084 5.669700 8.472915 2.774630 6.406431 4.409234 3.659274 2.183366 3.955630 1.105345 2.760763 7.273580 6.088182 4.380165 7.187880 5.457227 5.917048 4.577528 5.125788 7.213468 6.726797 4.903644 4.592758 3.419856 3.091002 3.557624 4.892401 3.108570 0.000000 3.293822 4.804730 8.921941 2.744137 6.674606 3.875405 2.909956 2.207558 3.671427 1.104953 3.514589 7.105882 5.816512 3.805535 7.119959 5.489057 5.236240 4.541315 4.234185 7.725019 7.565237 4.679261 3.730583 2.193520 2.562525 3.744565 4.742122 3.287217 1.786804 0.000000 5.030903 6.381861 9.301481 3.454920 7.230104 5.322438 4.151480 2.193468 5.204205 1.105938 2.822965 8.182875 7.061896 5.423792 7.904078 6.725787 6.620198 5.930705 5.813857 8.078122 7.661348 5.931959 4.802508 3.669006 2.477539 4.227532 6.254707 4.580952 1.798638 1.787142 0.000000 5.803957 6.414823 10.592674 2.699630 8.702836 5.017526 4.164071 2.185597 5.092789 2.819556 1.105993 9.634170 8.420749 6.446297 9.613625 7.561237 8.331958 6.527627 7.419644 9.324838 8.563852 4.995622 4.755299 4.528748 3.092452 2.681121 5.910168 4.200515 2.583577 3.814637 3.233966 0.000000 6.426812 6.366711 12.179884 2.753656 10.182331 5.154735 4.027728 2.202245 5.725976 3.514259 1.107221 10.929132 9.622118 7.342132 10.968558 8.845382 9.321992 7.686138 8.241374 10.911350 10.238751 5.058261 4.190882 4.526906 2.505869 2.383529 6.599019 5.088040 3.800593 4.378805 3.817945 1.794137 0.000000 6.549043 7.143847 11.179080 3.434112 9.254162 5.907364 4.677957 2.191409 6.152378 2.767522 1.104149 10.308710 9.132938 7.212933 10.110396 8.500764 8.847372 7.532052 7.930097 9.919045 9.204231 6.079215 5.058214 4.787217 2.520595 3.568411 7.118599 5.393663 3.060940 3.806959 2.595638 1.791846 1.786892 0.000000 6.276544 8.815703 3.692577 9.233175 2.772441 8.449371 9.050377 9.528166 6.985185 8.336035 10.410712 1.105363 2.171715 4.882675 2.173437 2.690067 3.447889 4.094837 4.624388 3.470769 4.626453 9.101459 10.059686 8.529161 10.229740 10.044012 6.804217 6.932548 7.734671 7.762071 8.813025 9.956720 11.338190 10.781081 0.000000 6.242358 8.727954 4.577080 9.495297 3.441499 8.584879 9.093824 9.727655 7.261105 8.498361 10.795334 1.107415 2.169651 4.879207 2.164898 3.389111 2.754312 4.588963 4.128218 4.432542 5.758686 9.387280 10.011683 8.415570 10.262733 10.388367 7.190121 7.391808 8.107811 7.748048 8.909237 10.513311 11.721018 11.125542 1.781489 0.000000 6.379287 9.090281 3.658699 8.955197 2.115201 8.690627 8.787737 8.805521 7.444053 7.373656 9.757895 2.191861 2.827269 5.109012 1.107707 3.944731 3.093899 4.965175 4.305519 3.245539 4.480803 9.563541 9.732611 7.984049 9.292356 9.915555 7.712157 7.313507 7.021020 6.738954 7.503588 9.540756 10.784418 9.857215 3.089951 2.496045 0.000000 7.582542 10.297144 2.366990 10.205849 2.070958 9.860172 10.121233 10.145795 8.484774 8.736926 10.980622 2.196927 3.513005 6.217635 1.103813 4.426183 4.297962 5.720515 5.612543 2.534478 4.047415 10.634227 11.119382 9.418620 10.745642 11.109568 8.574311 8.305600 8.221596 8.197831 8.914262 10.619881 12.012262 11.110040 2.490542 2.490866 1.793997 0.000000 4.655273 7.097058 4.911767 7.215945 3.366294 6.496382 7.189628 7.681100 4.968385 6.688886 8.452800 2.767247 2.174152 3.431810 3.636572 1.096828 3.427187 2.170133 3.912771 4.123196 4.548015 6.994835 8.246007 6.882346 8.512129 7.920223 4.735526 4.767959 5.958728 6.263332 7.354398 7.895558 9.305197 8.960968 2.459185 3.694480 4.336595 4.399733 0.000000 4.552616 6.951644 6.191888 7.809698 4.272420 6.934684 7.208738 7.960729 5.877627 6.788759 9.222751 2.765027 2.182574 3.432909 3.334057 3.428035 1.097224 3.921105 2.164255 5.622122 6.651107 7.901859 8.010299 6.373045 8.293460 8.771688 6.098160 6.153798 6.693383 5.860847 7.177328 9.173740 10.098969 9.537674 3.790142 2.588362 2.846071 4.165906 4.339395 0.000000 2.270015 0.993232 10.908586 4.145027 8.670991 1.998476 2.790006 5.176770 2.528029 5.317962 6.543143 7.703162 6.210697 3.505035 8.560677 5.823538 5.434746 4.580503 4.075787 9.906640 10.159797 2.857108 3.034645 2.715017 5.288835 4.674144 2.881362 3.538383 5.624888 4.558698 6.250999 6.748140 6.808208 7.365153 8.213347 7.973918 8.350795 9.609458 6.696899 6.085944 0.000000 2.780332 4.891627 7.088061 4.988506 5.176346 4.120463 4.939422 5.741385 2.593456 5.112245 6.564611 4.737222 3.455914 2.190384 5.547928 2.174973 3.917587 1.093759 3.451474 6.075212 6.124341 4.526543 5.980136 4.862768 6.592458 5.603939 2.382158 2.387856 4.463861 4.736879 6.024309 6.057281 7.268626 7.273474 4.776204 5.519017 5.892607 6.511788 2.487756 5.014749 4.701159 0.000000 2.573041 4.646049 8.045315 5.795400 5.820100 4.755222 4.941215 6.094602 4.050584 5.229921 7.518353 4.745898 3.465010 2.169066 5.367709 3.910521 2.186254 3.436943 1.094620 7.192902 7.828744 5.807791 5.623016 4.081785 6.289198 6.735669 4.501090 4.548849 5.397455 4.173688 5.797255 7.639843 8.246889 7.963404 5.590251 4.857728 4.912657 6.371100 5.007169 2.509904 3.743493 4.347551 0.000000 5.674059 8.430716 3.233295 7.577295 1.021592 7.672326 7.767564 7.439685 6.318875 6.047205 8.118887 2.859809 2.854368 4.487508 2.146174 2.993917 3.654628 3.867287 4.397820 2.088250 2.591101 8.365351 8.828425 7.175085 8.157942 8.437607 6.598329 5.866254 5.387820 5.712140 6.263367 7.689281 9.161404 8.253512 3.204590 3.859596 2.513958 2.990524 3.052520 4.140052 7.912550 4.450869 5.267889 0.000000 7.072925 9.672912 3.369202 8.095260 2.577420 8.654892 8.661539 7.832607 7.334447 6.532285 8.093527 4.829185 4.896361 6.086916 4.045312 4.563328 5.807867 5.224984 6.346814 2.214961 1.104070 9.151263 9.750421 8.250827 8.690464 8.806822 7.610529 6.598579 5.650225 6.575811 6.637428 7.460571 9.135487 8.119379 4.790149 5.875440 4.543480 4.504441 4.204017 6.378551 9.335627 5.387484 7.226170 2.251127 0.000000 8.366450 10.945494 2.748522 9.609924 3.209978 9.970332 10.157036 9.475429 8.560071 8.239888 9.682651 5.210342 5.652699 7.274619 4.510047 5.313276 6.808352 6.211965 7.537333 2.156472 1.103447 10.390734 11.263355 9.807045 10.380480 10.263393 8.646282 7.869424 7.308929 8.269941 8.403454 8.956800 10.685652 9.757743 4.826161 6.198366 5.288765 4.601824 4.639615 7.338809 10.619664 6.302910 8.503551 3.379635 1.797673 0.000000 8.719506 11.376995 2.776582 9.764285 3.176086 10.394319 10.335313 9.369902 9.082922 8.007497 9.571209 5.617294 6.079212 7.666550 4.491046 6.019764 6.984359 6.859402 7.722906 2.156374 1.103848 10.924730 11.407135 9.855156 10.165334 10.490351 9.364070 8.370083 7.196346 8.056391 7.941937 8.973968 10.633950 9.457881 5.548454 6.528903 4.963567 4.554748 5.621520 7.345547 10.984902 7.110629 8.554574 3.350055 1.795643 1.775975 0.000000 0.4154309 0.1175990 0.0983684 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= 249 249 249 249 249 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13135 LenP2D= 40131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 249 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -958.714040429431 -958.767494842540 -0.053454413109 -959.064609974306 -0.297115131766 -955.872042518178 3.192567456128 -958.755623745912 -2.883581227734 -959.179906595729 -0.424282849817 -959.199523420604 -0.019616824874 -959.200339160117 -0.000815739513 -959.200580072971 -0.000240912854 -959.200589402664 -0.000009329693 -959.200548385987 0.000041016677 -959.200547966151 0.000000419835 -959.200548947162 -0.000000981011 -959.200549125782 -0.000000178620 -959.200549183503 -0.000000057721 -959.200549186616 -0.000000003113 -959.200549186789 -0.000000000173 -959.200549186851 -0.000000000062 -959.200549187 18 9.558904721001e+02 -5.635732467929e+03 2.021316730623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18865466e+00 1.35301627e+00 -3.11723416e-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 8 8 8 7 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 1 1 1 -0.020635892 -0.004178334 -0.025280849 -0.026340173 -0.013143417 0.013743100 0.046741191 -0.027033297 -0.012071379 0.006848157 -0.006165098 0.003375505 0.004767369 0.008368623 0.008291279 0.010509978 0.002747548 -0.009212933 -0.001179513 -0.005677963 0.006274222 0.011574213 0.013752551 -0.003859475 -0.008510974 0.009206243 0.026474750 0.001739887 0.001796996 -0.007588716 0.002140092 0.005173927 -0.001221680 0.009317602 -0.009449084 -0.004204613 0.016366795 0.000708083 -0.003169535 0.008256596 0.000975175 0.003731794 0.003141411 -0.002926431 -0.008507367 -0.002867109 0.000325894 0.006051472 -0.007831555 -0.001123290 -0.003831087 0.010285408 0.000391588 0.014078629 -0.008802282 -0.002105498 -0.014034224 -0.041698822 0.020229217 0.004744534 -0.002275341 0.002238265 0.008355520 -0.002032145 -0.000857708 0.006706892 -0.013328646 -0.002113089 0.000062299 0.006391960 -0.000878289 -0.004507561 -0.013368105 -0.000681681 -0.005923664 -0.000433749 0.005450109 0.009583516 -0.001920233 -0.003282515 0.008733372 0.005385294 0.004819080 -0.002241618 0.004345149 -0.000981772 0.004279300 -0.001510900 -0.006545419 -0.001941942 -0.001673751 0.004603407 -0.005431085 0.006193885 -0.001137652 0.001932276 -0.004368424 0.002302013 0.006052755 -0.000966564 0.004054353 -0.004178174 0.005603037 0.001545771 0.003820336 0.002157277 -0.001161184 -0.006748683 -0.003187792 0.000204873 -0.007886818 0.006243362 0.000277213 -0.000692848 0.005515758 -0.000515805 0.002773294 0.002846585 -0.000270337 -0.005672581 0.006278275 -0.008651072 -0.013028193 -0.004890747 -0.000459360 0.004340866 -0.006266693 -0.000613337 -0.002206945 -0.002795356 0.000608911 0.003217935 -0.007621152 0.001459064 0.003584267 0.003151879 0.000522248 0.002466417 -0.001295237 0.008190478 0.000767638 0.046741191 0.009424731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.227517765553 -959.227526098890 -0.000008333337 -959.227525847894 0.000000250996 -959.227526154064 -0.000000306170 -959.227526170103 -0.000000016039 -959.227526172683 -0.000000002579 -959.227526172831 -0.000000000149 -959.227526172864 -0.000000000033 -959.227526173 8 9.544250070290e+02 -5.516735520799e+03 1.962717347685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801192 -18.754741 -18.722148 -14.022254 -13.983764 -9.996162 -9.972755 -9.955074 -9.954890 -9.933387 -9.932920 -9.918688 -9.917419 -9.914914 -9.914618 -9.914324 -9.912314 -9.906500 -9.899816 -9.890245 -9.882336 -0.976537 -0.935891 -0.923737 -0.838691 -0.825096 -0.785826 -0.724289 -0.709569 -0.690018 -0.683672 -0.670224 -0.643244 -0.622861 -0.611595 -0.578110 -0.564953 -0.545122 -0.530994 -0.520366 -0.519184 -0.487769 -0.458454 -0.449626 -0.437791 -0.432869 -0.432227 -0.421757 -0.414456 -0.410673 -0.404900 -0.399104 -0.395263 -0.384371 -0.379701 -0.376485 -0.362463 -0.358194 -0.354448 -0.346958 -0.338375 -0.336680 -0.333839 -0.331575 -0.326773 -0.320562 -0.313318 -0.305839 -0.302738 -0.302552 -0.293720 -0.291144 -0.279456 -0.273162 -0.236454 -0.220087 -0.212372 -0.199318 -0.193998 -0.173906 -0.048544 -0.034957 -0.013240 0.025866 0.055375 0.057456 0.082719 0.084280 0.087244 0.094927 0.097371 0.098799 0.101412 0.108060 0.110618 0.115925 0.118297 0.126885 0.129309 0.131394 0.138852 0.142583 0.145927 0.149635 0.152357 0.155292 0.156822 0.162841 0.165824 0.169372 0.174344 0.176917 0.177895 0.181060 0.182975 0.187151 0.196288 0.199915 0.201128 0.211893 0.214460 0.220379 0.222287 0.238877 0.244737 0.247608 0.254300 0.256630 0.267018 0.271199 0.274753 0.281186 0.290738 0.298391 0.302782 0.309903 0.312474 0.318089 0.320369 0.329031 0.331446 0.334787 0.345945 0.349266 0.358078 0.363393 0.366042 0.369747 0.377999 0.381605 0.388146 0.392085 0.398787 0.403405 0.406494 0.412971 0.425791 0.428403 0.431782 0.434063 0.438492 0.446704 0.455125 0.462595 0.473198 0.490637 0.501205 0.507480 0.514705 0.524996 0.536429 0.561132 0.575179 0.591439 0.599093 0.618771 0.637126 0.641162 0.644769 0.661611 0.665162 0.666240 0.699759 0.719324 0.725163 0.758643 0.773239 0.784018 0.802985 0.806655 0.826067 0.850539 0.852056 0.866384 0.875428 0.881419 0.900540 0.911897 0.923647 0.936238 0.946397 0.955216 0.956643 0.975781 0.986537 0.994027 1.003483 1.022636 1.032446 1.043162 1.048515 1.052817 1.061072 1.065211 1.077838 1.086410 1.092892 1.116995 1.117453 1.123802 1.127773 1.134944 1.148567 1.150979 1.159932 1.186480 1.223381 1.238480 1.252927 1.257386 1.290377 1.327095 1.345036 1.347929 1.362465 1.447532 1.485145 1.519102 1.657363 1.718564 1.818220 22.294546 22.394337 22.477248 22.507141 22.514372 22.566317 22.570429 22.595178 22.608181 22.627543 22.632022 22.637633 22.650486 22.662149 22.705031 22.776513 31.471421 31.506577 41.515541 41.551438 41.566508 29.116212 29.118530 29.118026 22.046086 22.049350 15.959584 15.957001 15.959150 15.957372 15.961427 15.958796 15.957839 15.955730 15.954758 15.954545 15.955088 15.954465 15.956738 15.955493 15.956624 15.956746 2.500081 2.445939 2.538137 2.090539 1.735495 1.540592 1.594014 1.513001 1.564414 1.601365 1.582673 1.628619 1.370541 1.564959 1.571874 1.451749 1.561042 1.587096 1.471697 1.363436 1.422270 1.290405 1.320916 1.213674 1.317035 1.268587 1.303686 1.395114 1.363183 1.217623 1.210004 1.177195 1.198995 1.310313 1.083663 1.381999 1.363587 1.198688 1.113121 1.104813 1.443671 1.210511 2.034970 1.344048 1.393731 1.505558 1.457936 1.283993 1.440185 1.236981 1.874489 1.659256 1.938332 1.137042 2.253171 1.976968 1.797057 2.243476 1.689433 1.368029 1.626474 2.097662 1.945918 1.275930 1.242662 1.360202 1.527959 1.417178 1.266554 1.166139 1.415466 1.262977 1.158335 1.274045 1.155020 1.397723 1.172965 1.254135 1.454199 1.343698 1.286964 1.509431 1.421245 1.234973 1.225082 1.298910 1.282430 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2.661299 2.664563 2.715074 2.709287 2.726307 2.659154 2.777294 2.761859 2.584026 2.677289 2.696437 2.773397 2.911956 2.694812 2.883346 3.139565 3.336106 3.043275 3.652781 5.107495 4.831473 5.430992 57.408329 57.407250 57.411537 57.413839 57.411249 57.405933 57.405019 57.399385 57.385683 57.387443 57.396590 57.385422 57.378517 57.381221 57.397453 57.383221 80.074266 80.072799 105.849071 105.847169 105.840858 9.544250070290D+02 PT6789.700S Thu May 4 16:28:57 2017 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 O O O N 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 H H H -0.289038 -0.434868 -0.237403 -0.296175 -0.336648 -0.146957 -0.448695 -0.010505 -0.306093 -0.676495 -0.735528 -0.560676 0.508070 0.392828 -0.399087 -0.427922 -0.416545 -0.373404 -0.390065 0.217504 -0.797515 0.219544 0.228470 0.212877 0.185902 0.241973 0.230600 0.224106 0.227988 0.214589 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-23.4443231,8.5124749,14.9318482,-12.8250311,-2.0841352,3.4640031 C01 [X(C16H26N2O3)] -1.3824112 0.8625566 0.01597 @ 0.000028461 -0.000027925 -0.000071614 0.000005090 -0.000026802 -0.000007170 0.000007971 0.000005423 0.000009693 -0.000009165 0.000009440 -0.000010505 0.000042513 0.000013015 -0.000013704 0.000033225 0.000022841 0.000024881 0.000006969 -0.000019145 0.000001979 0.000005036 -0.000015310 0.000011673 -0.000072115 0.000035287 0.000075856 -0.000013526 -0.000004557 0.000014943 -0.000017001 -0.000014053 -0.000008822 -0.000018728 0.000007708 -0.000004023 -0.000001237 0.000004160 0.000009339 0.000002883 0.000006011 0.000008239 0.000002631 0.000014449 0.000003564 0.000028576 0.000000670 0.000004570 0.000001554 -0.000012552 -0.000009694 -0.000036133 -0.000000264 -0.000019864 0.000007188 0.000008954 0.000014620 -0.000037675 -0.000007404 -0.000013759 -0.000007925 -0.000026710 -0.000002164 -0.000004345 0.000009354 -0.000005379 0.000001600 0.000001589 0.000000115 -0.000011867 0.000008628 -0.000009596 0.000003768 0.000002069 0.000004485 0.000009598 0.000002433 -0.000000421 -0.000000523 0.000000781 -0.000003900 0.000011499 -0.000009275 -0.000004939 0.000002994 0.000007325 -0.000004854 -0.000003855 -0.000005126 -0.000002018 0.000007415 -0.000000432 -0.000007892 0.000000633 0.000008117 0.000001418 0.000001513 0.000001585 -0.000005154 0.000007468 0.000000326 0.000000653 0.000002559 -0.000007996 -0.000000015 0.000005937 -0.000000754 0.000000720 -0.000003242 -0.000001729 0.000002364 -0.000004230 -0.000005235 0.000006068 -0.000004144 0.000002876 0.000000265 -0.000002484 0.000001280 0.000004695 -0.000004072 -0.000002213 0.000002164 0.000020424 -0.000001085 0.000006986 0.000000375 -0.000002681 -0.000000965 -0.000007433 -0.000010781 0.000007079 0.000002545 0.000008955 0.000003629 0.000006509 0.000011858 -0.000005704 0.000002768 0.000006892 -0.000007843 268.1827999999999 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037060 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16573.inp" -scrdir="/scratch/" chk=000037060-Freq.chk nprocshared=8 mem=31GB #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 000037060 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000162 0.000040 0.084373 0.025210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.3656792830 262 608 262 80 80 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 47 47 47 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 0 268.1827999999999 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776200 0.000000 8.711456 11.451172 0.000000 3.747785 3.781827 10.741573 0.000000 6.468378 9.233998 2.330690 8.573576 0.000000 2.396663 1.469919 10.753949 2.493624 8.554120 0.000000 2.981886 2.487849 10.967512 1.479987 8.709654 1.548979 0.000000 4.522136 4.995112 10.593457 1.491400 8.449870 3.822810 2.529359 0.000000 1.480515 2.471680 9.318325 3.054385 7.170453 1.533152 2.556069 4.183447 0.000000 4.087860 5.394259 9.193095 2.493964 7.046134 4.265420 3.198136 1.545055 4.126951 0.000000 5.833095 6.234627 11.126284 2.465715 9.137496 4.952997 3.817507 1.542139 5.269086 2.542383 0.000000 5.775439 8.383025 3.921886 8.802198 2.518695 8.066740 8.544775 9.009411 6.672640 7.762480 9.984157 0.000000 4.254665 6.874316 4.992267 7.374774 3.054612 6.551393 7.052231 7.676039 5.178724 6.524527 8.725320 1.521799 0.000000 1.404207 4.093965 7.407063 4.812940 5.197431 3.725590 4.280578 5.387406 2.476060 4.602548 6.605887 4.374572 2.853255 0.000000 6.507363 9.239121 2.867098 9.116902 1.468878 8.780585 9.018856 9.074767 7.423439 7.682845 9.948551 1.556736 2.565631 5.157746 0.000000 3.759889 6.316913 5.345338 6.616405 3.444350 5.807314 6.441482 7.065360 4.320003 6.050017 7.992436 2.563032 1.416362 2.442419 3.498749 0.000000 3.689034 6.225468 6.045054 6.985073 3.968614 6.084823 6.454353 7.238439 4.918039 6.114125 8.457723 2.560951 1.422689 2.443323 3.326338 2.430075 0.000000 2.493255 4.986349 6.591299 5.323049 4.547771 4.402044 5.097928 5.928686 2.905825 5.105309 6.912914 3.871296 2.473684 1.415543 4.717147 1.415076 2.823954 0.000000 2.389020 4.875232 7.168696 5.785441 4.953678 4.771866 5.121335 6.141893 3.749430 5.186681 7.456543 3.860729 2.468037 1.417437 4.581197 2.816044 1.406814 2.453283 0.000000 7.671110 10.410159 1.269512 9.513423 1.388121 9.638942 9.794797 9.344684 8.227716 7.954368 9.858050 3.563721 4.297807 6.426503 2.506606 4.492240 5.326652 5.614591 6.301974 0.000000 7.890014 10.543927 2.451339 9.153616 2.465636 9.592077 9.659808 8.908376 8.223167 7.580947 9.194252 4.779002 5.179831 6.795867 3.858469 5.014446 6.193001 5.893409 6.928180 1.527915 0.000000 3.356998 2.053444 11.382432 2.702822 9.255938 1.105770 2.182043 4.179451 2.156048 4.863499 5.033507 8.822429 7.328304 4.583588 9.569475 6.437284 7.000582 5.025246 5.741595 10.258499 10.105385 0.000000 3.866878 2.602452 12.037459 2.180665 9.762050 2.163858 1.112901 3.055149 3.488341 3.983231 4.231517 9.523633 8.023729 5.222966 10.016720 7.471421 7.327233 6.124609 5.953513 10.871045 10.751290 2.557183 0.000000 2.582882 2.811636 10.395464 2.113174 8.093389 2.169186 1.104699 2.616513 2.736343 2.808470 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9.634169 8.420748 6.446297 9.613624 7.561236 8.331958 6.527627 7.419643 9.324838 8.563852 4.995622 4.755298 4.528747 3.092452 2.681121 5.910168 4.200515 2.583576 3.814636 3.233966 0.000000 6.426811 6.366711 12.179883 2.753656 10.182330 5.154735 4.027728 2.202245 5.725975 3.514259 1.107220 10.929132 9.622118 7.342132 10.968558 8.845382 9.321991 7.686138 8.241374 10.911350 10.238752 5.058260 4.190881 4.526905 2.505868 2.383528 6.599019 5.088039 3.800593 4.378804 3.817945 1.794138 0.000000 6.549042 7.143847 11.179080 3.434112 9.254161 5.907364 4.677957 2.191410 6.152378 2.767522 1.104149 10.308710 9.132938 7.212933 10.110396 8.500764 8.847372 7.532052 7.930097 9.919045 9.204232 6.079215 5.058214 4.787217 2.520595 3.568411 7.118599 5.393663 3.060940 3.806958 2.595638 1.791847 1.786893 0.000000 6.276545 8.815703 3.692577 9.233175 2.772442 8.449371 9.050377 9.528166 6.985185 8.336035 10.410712 1.105362 2.171714 4.882676 2.173436 2.690067 3.447889 4.094837 4.624387 3.470770 4.626453 9.101460 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9.418621 10.745642 11.109569 8.574311 8.305601 8.221596 8.197832 8.914263 10.619881 12.012262 11.110040 2.490542 2.490866 1.793997 0.000000 4.655273 7.097058 4.911766 7.215945 3.366294 6.496381 7.189628 7.681100 4.968385 6.688886 8.452801 2.767246 2.174152 3.431810 3.636572 1.096828 3.427186 2.170133 3.912770 4.123197 4.548015 6.994835 8.246007 6.882346 8.512128 7.920224 4.735526 4.767960 5.958728 6.263333 7.354398 7.895558 9.305197 8.960968 2.459186 3.694480 4.336594 4.399733 0.000000 4.552618 6.951645 6.191888 7.809699 4.272419 6.934684 7.208738 7.960729 5.877627 6.788759 9.222752 2.765027 2.182574 3.432909 3.334057 3.428035 1.097225 3.921105 2.164255 5.622122 6.651107 7.901860 8.010300 6.373046 8.293460 8.771688 6.098161 6.153798 6.693384 5.860848 7.177328 9.173740 10.098969 9.537675 3.790142 2.588362 2.846071 4.165905 4.339395 0.000000 2.270015 0.993231 10.908586 4.145027 8.670991 1.998475 2.790006 5.176770 2.528029 5.317963 6.543143 7.703162 6.210697 3.505035 8.560678 5.823539 5.434747 4.580504 4.075787 9.906641 10.159798 2.857108 3.034645 2.715018 5.288834 4.674144 2.881362 3.538384 5.624889 4.558698 6.250999 6.748139 6.808208 7.365153 8.213348 7.973919 8.350795 9.609459 6.696900 6.085945 0.000000 2.780332 4.891627 7.088060 4.988506 5.176346 4.120463 4.939421 5.741384 2.593456 5.112245 6.564611 4.737221 3.455914 2.190384 5.547928 2.174973 3.917586 1.093759 3.451474 6.075213 6.124341 4.526544 5.980137 4.862768 6.592457 5.603939 2.382158 2.387856 4.463861 4.736879 6.024309 6.057280 7.268626 7.273474 4.776204 5.519017 5.892607 6.511788 2.487756 5.014749 4.701159 0.000000 2.573042 4.646049 8.045315 5.795400 5.820100 4.755222 4.941215 6.094601 4.050583 5.229921 7.518353 4.745898 3.465011 2.169066 5.367709 3.910521 2.186254 3.436943 1.094621 7.192903 7.828745 5.807792 5.623017 4.081785 6.289197 6.735669 4.501091 4.548849 5.397455 4.173688 5.797255 7.639842 8.246889 7.963403 5.590252 4.857729 4.912657 6.371101 5.007169 2.509904 3.743494 4.347551 0.000000 5.674059 8.430716 3.233294 7.577295 1.021592 7.672326 7.767563 7.439685 6.318875 6.047204 8.118887 2.859810 2.854368 4.487509 2.146174 2.993917 3.654628 3.867287 4.397820 2.088251 2.591101 8.365352 8.828425 7.175085 8.157942 8.437607 6.598329 5.866254 5.387820 5.712140 6.263367 7.689280 9.161404 8.253512 3.204590 3.859596 2.513958 2.990525 3.052520 4.140052 7.912550 4.450869 5.267889 0.000000 7.072925 9.672912 3.369202 8.095259 2.577420 8.654891 8.661538 7.832607 7.334447 6.532285 8.093527 4.829185 4.896360 6.086916 4.045311 4.563327 5.807866 5.224984 6.346813 2.214961 1.104070 9.151263 9.750421 8.250826 8.690463 8.806822 7.610529 6.598578 5.650225 6.575810 6.637428 7.460570 9.135487 8.119379 4.790149 5.875440 4.543479 4.504442 4.204017 6.378551 9.335627 5.387483 7.226169 2.251127 0.000000 8.366450 10.945494 2.748522 9.609924 3.209979 9.970332 10.157037 9.475429 8.560071 8.239888 9.682651 5.210342 5.652699 7.274619 4.510047 5.313276 6.808351 6.211966 7.537333 2.156472 1.103448 10.390734 11.263356 9.807045 10.380480 10.263393 8.646282 7.869424 7.308930 8.269942 8.403454 8.956800 10.685653 9.757743 4.826161 6.198366 5.288765 4.601825 4.639615 7.338809 10.619665 6.302910 8.503552 3.379635 1.797674 0.000000 8.719506 11.376995 2.776582 9.764285 3.176086 10.394319 10.335313 9.369902 9.082922 8.007497 9.571209 5.617294 6.079212 7.666551 4.491046 6.019764 6.984359 6.859402 7.722906 2.156373 1.103847 10.924730 11.407136 9.855156 10.165334 10.490351 9.364069 8.370083 7.196346 8.056391 7.941937 8.973968 10.633950 9.457881 5.548454 6.528903 4.963567 4.554749 5.621520 7.345547 10.984903 7.110629 8.554574 3.350056 1.795643 1.775976 0.000000 C16H26N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:10,11,21,16,17,18,19,12,15,7,9,8,20,13,6,14,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,16.3,19.1/rA:47OOO1NNCCCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4s6;s4;s1s6;s8;s8;;s12;s1;s5s12;s13;s13;s14s16;s14s17;s3s5;s20;s6;s7;s7;s8;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;s15;s16;s17;s2;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4154309 0.1175990 0.0983684 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= 15931 NPrTT= 79920 LenC2= 13135 LenP2D= 40131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -958.770094239770 -958.762457443164 0.007636796606 -959.053605004336 -0.291147561172 -958.969583764178 0.084021240158 -959.200359742795 -0.230775978617 -959.224919820560 -0.024560077766 -959.226710796600 -0.001790976040 -959.227271814633 -0.000561018033 -959.227288040927 -0.000016226295 -959.227292137328 -0.000004096401 -959.227495147190 -0.000203009862 -959.227495247872 -0.000000100682 -959.227495316650 -0.000000068778 -959.227495419023 -0.000000102373 -959.227495424429 -0.000000005406 -959.227495425382 -0.000000000953 -959.227495425465 -0.000000000084 -959.227495425464 0.000000000001 -959.227495425 18 9.544251928012e+02 -5.516735949553e+03 1.962717582044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631157. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.72D+02 9.97D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D+02 1.87D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.19D-01 4.74D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.24D-04 1.17D-03. 73 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.27D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.36D-13 5.25D-08. 1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.26D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.827 -3.459 177.681 -5.802 -17.418 165.696 419.258 -7.047 258.181 -0.441 -49.076 316.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3012.200S Thu May 4 16:35:34 2017 -18.80119 -18.75474 -18.72215 -14.02225 -13.98375 -9.99616 -9.97276 -9.95507 -9.95489 -9.93338 -9.93292 -9.91868 -9.91742 -9.91491 -9.91462 -9.91432 -9.91231 -9.90650 -9.89981 -9.89024 -9.88233 -0.97653 -0.93589 -0.92374 -0.83869 -0.82509 -0.78582 -0.72429 -0.70957 -0.69002 -0.68367 -0.67022 -0.64324 -0.62286 -0.61159 -0.57811 -0.56495 -0.54512 -0.53099 -0.52036 -0.51918 -0.48777 -0.45845 -0.44962 -0.43779 -0.43287 -0.43223 -0.42175 -0.41445 -0.41067 -0.40490 -0.39910 -0.39526 -0.38437 -0.37970 -0.37648 -0.36246 -0.35819 -0.35445 -0.34696 -0.33837 -0.33668 -0.33384 -0.33158 -0.32677 -0.32056 -0.31332 -0.30584 -0.30274 -0.30255 -0.29372 -0.29114 -0.27945 -0.27316 -0.23645 -0.22009 -0.21237 -0.19932 -0.19400 -0.17390 -0.04855 -0.03496 -0.01324 0.02587 0.05538 0.05746 0.08272 0.08428 0.08725 0.09492 0.09738 0.09880 0.10141 0.10806 0.11064 0.11593 0.11830 0.12689 0.12931 0.13140 0.13886 0.14260 0.14593 0.14964 0.15237 0.15530 0.15682 0.16284 0.16583 0.16937 0.17434 0.17692 0.17790 0.18107 0.18298 0.18716 0.19630 0.19992 0.20113 0.21190 0.21446 0.22038 0.22229 0.23889 0.24474 0.24764 0.25430 0.25665 0.26702 0.27120 0.27475 0.28119 0.29074 0.29841 0.30281 0.30991 0.31247 0.31807 0.32037 0.32903 0.33145 0.33481 0.34595 0.34926 0.35810 0.36341 0.36604 0.36974 0.37799 0.38162 0.38816 0.39209 0.39877 0.40343 0.40653 0.41296 0.42580 0.42840 0.43180 0.43408 0.43850 0.44670 0.45513 0.46259 0.47323 0.49063 0.50120 0.50748 0.51471 0.52500 0.53644 0.56112 0.57519 0.59142 0.59909 0.61877 0.63713 0.64117 0.64477 0.66162 0.66517 0.66624 0.69976 0.71932 0.72516 0.75864 0.77322 0.78400 0.80298 0.80664 0.82607 0.85054 0.85206 0.86638 0.87542 0.88143 0.90054 0.91190 0.92365 0.93623 0.94640 0.95521 0.95664 0.97578 0.98653 0.99402 1.00348 1.02264 1.03244 1.04316 1.04851 1.05283 1.06109 1.06521 1.07785 1.08641 1.09289 1.11700 1.11745 1.12381 1.12777 1.13495 1.14856 1.15098 1.15993 1.18647 1.22339 1.23850 1.25293 1.25738 1.29038 1.32710 1.34503 1.34793 1.36246 1.44753 1.48515 1.51912 1.65738 1.71857 1.81822 22.29455 22.39433 22.47725 22.50715 22.51437 22.56631 22.57043 22.59518 22.60818 22.62755 22.63202 22.63764 22.65049 22.66215 22.70503 22.77651 31.47142 31.50659 41.51554 41.55144 41.56651 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 O O O N 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 H H H -0.317220 -0.448232 -0.278302 -0.342405 -0.364873 -0.123649 -0.432285 -0.027722 -0.308017 -0.663077 -0.718888 -0.546671 0.472462 0.380838 -0.369039 -0.434328 -0.373950 -0.348611 -0.391424 0.248801 -0.766703 0.215711 0.235290 0.219975 0.191644 0.254619 0.230221 0.236899 0.211414 0.223879 0.202821 0.221416 0.210099 0.218656 0.225246 0.214187 0.220156 0.262241 0.243303 0.236142 0.351281 0.252798 0.246643 0.314457 0.209668 0.251125 0.253406 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 O O O N N C C C C C C C C C C C C C C C C -0.317220 -0.096951 -0.278302 -0.087786 -0.050416 0.092062 0.022980 0.163922 0.159104 -0.024964 -0.068717 -0.107239 0.472462 0.380838 0.113358 -0.191026 -0.137808 -0.095814 -0.144781 0.248801 -0.052504 0.00000 1.43716241e+00 7.58162357e-01 1.20499428e-01 2.58826836e+02 -3.45939655e+00 1.77681396e+02 -5.80200030e+00 -1.74176133e+01 1.65695839e+02 -6.0721 -2.2593 -0.0006 -0.0005 0.0003 2.4178 6.3644 10.4285 18.3041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1918 10.2647 17.6605 23.9843 29.6052 42.9460 49.1992 73.5895 84.2361 96.4927 105.9281 119.5052 131.2224 172.1636 188.4218 198.7475 227.6526 241.5797 276.5269 284.1219 307.1978 314.9380 350.2859 379.0166 385.7660 411.7612 419.7356 428.2901 433.3651 450.8544 460.2195 486.7255 510.4855 546.1881 574.0950 587.1071 605.1417 614.1252 634.2506 663.1572 722.1064 736.1482 799.1666 807.5442 820.3516 822.7783 839.9809 845.0606 908.3175 916.3737 920.7232 928.9710 941.5333 950.4116 956.9484 962.9462 970.4904 989.4112 1002.3600 1005.4259 1030.2432 1041.5947 1078.0384 1087.8065 1102.3436 1106.4676 1118.0055 1134.8175 1155.9846 1177.2494 1180.2847 1185.7542 1211.5338 1218.6007 1219.7459 1229.5539 1232.1774 1250.1953 1264.7884 1303.5750 1310.0347 1320.0924 1332.5034 1337.6722 1349.3459 1355.9656 1369.2097 1374.2556 1379.4108 1382.7345 1385.8665 1389.1773 1416.1988 1450.3402 1450.9252 1457.1746 1458.3921 1463.2452 1466.2202 1466.8100 1467.7571 1476.3717 1485.6217 1488.9215 1490.5363 1502.1703 1582.7412 1620.7783 1621.8702 2864.8198 2933.0278 2972.6178 2978.6644 2982.3177 2987.0895 2992.2685 2994.9779 3031.6529 3056.3567 3057.1230 3059.9054 3064.7738 3075.6697 3075.7093 3080.8106 3088.2723 3096.2169 3099.6775 3120.2326 3125.7221 3160.2390 3164.3160 3437.0928 3531.0811 3548.4892 3.8199 3.9106 3.6718 4.2004 3.6266 4.0409 3.7370 1.5336 2.3199 3.7827 3.2004 3.4407 4.8137 3.9695 3.0692 1.4470 1.7737 1.1960 2.7567 3.2393 4.4218 2.7969 2.5288 2.3070 3.3780 2.9599 3.0690 2.0395 1.3147 2.5429 2.6454 3.1226 3.1689 2.3596 1.8931 3.4027 2.7021 1.9706 6.0046 1.4774 3.5215 3.2215 2.1088 2.6043 2.5935 1.5529 1.9087 3.0111 2.8267 1.2055 2.4003 1.9878 1.4234 1.6871 2.3725 1.3806 1.9111 2.0976 2.0214 2.4992 1.8507 1.6486 2.0209 2.8731 3.6741 1.8585 1.3651 2.1131 1.6280 1.3854 1.7583 1.1989 2.0714 1.4323 2.0867 1.4122 1.7965 1.2472 1.8476 1.2943 1.3132 1.3613 1.4510 1.3001 1.3440 1.3403 1.3514 1.3090 1.3711 3.5499 1.2311 1.2142 3.2221 1.0459 1.1250 1.1192 1.1195 1.1146 1.1117 1.0502 1.0846 1.0881 1.0866 1.1701 1.6111 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