Gaussian 09 GINC-KIMIK2098 CBGUSER 000110633 EM64L-G09RevD.01 9-Aug-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 332.1869999999998 0 1 AuxInfo=1/0/N:16,17,20,15,23,19,12,14,13,22,21,24,18,25,7,11,9,8,10,6,3,5,4,2,1/E:(1,2)/CRV:5.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,22.1,23.1/rA:47OOOO1O1NNNN2N2NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s1;s2s14;s12;s12;s2s4s13;s1s6;s3s14;s6s8;s9s21;s6s9;s5s10s22;s8s10s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s7;s7;s23;s8;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8109.inp" -scrdir="/scratch/" chk=000110633.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110633 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 22 23 14 19 15 18 20 45 18 24 19 21 23 13 41 42 21 25 44 22 23 24 25 25 46 47 13 16 17 26 18 27 15 20 28 29 30 31 32 33 34 35 36 37 38 39 40 22 24 43 1.4296 1.4178 1.431 1.3672 1.4237 0.9726 1.2244 1.2251 1.4563 1.3442 1.3686 1.4638 1.0193 1.0187 1.3355 1.3935 1.0147 1.3666 1.3225 1.4005 1.3205 1.372 1.0142 1.0141 1.5465 1.5325 1.5332 1.0983 1.5216 1.097 1.5245 1.523 1.097 1.0938 1.098 1.0958 1.0944 1.0947 1.0952 1.0949 1.095 1.0927 1.095 1.0939 1.0948 1.3643 1.4493 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 19 19 21 13 13 41 21 21 25 22 24 25 25 46 13 13 13 16 16 17 7 7 7 12 12 18 1 1 1 15 15 20 2 2 2 14 14 29 12 12 12 31 31 32 12 12 12 34 34 35 2 2 4 1 1 1 6 6 37 3 3 3 14 14 39 6 6 8 9 9 21 6 6 9 5 5 10 8 8 10 1 2 3 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 18 45 21 23 23 41 42 42 25 44 44 23 25 46 47 47 16 17 26 17 26 26 12 18 27 18 27 27 15 20 28 20 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 13 13 6 37 38 37 38 38 14 39 40 39 40 40 8 22 22 21 24 24 9 43 43 10 22 22 10 11 11 111.1393 115.5605 107.439 127.6312 125.8997 106.4691 109.7424 110.2821 106.3249 115.9076 123.5843 120.5077 104.2567 121.2361 121.1527 121.4566 117.3907 111.2242 113.6385 108.1395 109.6973 107.0474 106.7725 112.9512 108.3744 107.132 111.8537 109.14 107.1217 108.7155 107.9734 108.5262 111.4487 110.8153 109.2718 109.838 110.4073 108.0637 113.525 108.3672 106.4274 110.2242 111.9389 112.0043 107.0758 107.0823 108.2726 110.6612 111.7066 110.5546 107.811 107.7872 108.1791 125.4707 109.3157 125.2132 107.1877 113.4854 111.8499 104.7722 108.5363 110.5917 108.9463 108.3647 107.1065 111.4107 112.0311 108.8259 130.0264 106.6417 123.3319 110.6421 128.9303 120.4275 111.9904 122.638 125.3713 123.8233 121.5206 114.656 124.4409 113.3918 122.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 18 18 18 15 15 45 45 45 21 21 21 23 23 23 19 19 23 23 19 19 21 21 41 41 41 42 42 42 25 25 44 44 21 21 44 44 23 23 22 22 25 25 24 24 46 46 47 47 16 16 16 17 17 17 26 26 26 13 13 13 17 17 17 26 26 26 13 13 13 16 16 16 26 26 26 7 7 12 12 27 27 1 1 1 20 20 20 28 28 28 1 1 1 15 15 15 28 28 28 6 6 8 8 9 9 21 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 14 14 14 19 19 19 15 15 15 18 18 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 13 13 13 13 13 13 21 21 21 21 25 25 25 25 22 22 23 23 24 24 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 15 20 28 6 37 38 14 29 30 4 13 14 39 40 1 37 38 1 37 38 8 22 8 22 9 43 9 43 12 18 27 12 18 27 6 22 6 22 10 11 10 11 21 24 6 43 5 22 8 11 8 10 8 10 7 18 27 7 18 27 7 18 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 4 2 4 2 4 2 29 30 2 29 30 2 29 30 3 39 40 3 39 40 3 39 40 9 24 9 24 5 10 5 10 58.9501 -179.9994 -61.6624 178.6563 -66.1674 59.8041 -179.9998 -54.0576 61.9648 -0.0103 179.788 -57.8556 -179.2301 63.5171 -90.0527 149.0855 30.9183 90.0044 -30.8573 -149.0246 0.1026 -179.9404 -179.9456 0.0113 179.9274 -0.257 -0.0254 179.7902 177.9752 -57.5103 57.7677 -65.2165 59.298 174.5761 179.9582 0.0075 0.1997 -179.7509 0.0028 179.9321 179.7693 -0.3014 -0.0202 179.9555 0.0278 -179.7817 -179.944 0.0034 -0.0083 -179.9316 -179.9853 -0.0542 0.1005 -179.9684 65.3941 -57.1987 -175.5549 -58.9856 178.4215 60.0654 -177.3365 60.0706 -58.2855 177.3099 58.2483 -63.578 -56.1128 -175.1744 62.9993 59.3781 -59.6835 178.4902 -174.5863 65.2835 -55.2406 60.214 -59.9163 179.5596 -55.4516 -175.5818 63.8941 175.21 -4.991 -59.6255 120.1734 59.9252 -120.2758 58.676 -65.4731 176.5231 -60.215 175.6359 57.6321 177.8653 53.7162 -64.2875 59.459 178.9579 -58.8616 178.7919 -61.7092 60.4713 -58.3998 61.099 -176.7204 0.0054 -179.9727 179.966 -0.0122 -0.0187 -179.9675 179.955 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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= 18915 NPrTT= 96732 LenC2= 15617 LenP2D= 47772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.35D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00254 0.00336 0.00385 0.00413 0.00434 0.00495 0.00724 0.00760 0.01029 0.01303 0.01536 0.01679 0.01769 0.01986 0.02074 0.02144 0.02254 0.02286 0.02399 0.02522 0.02645 0.02803 0.03530 0.03628 0.03948 0.04394 0.04598 0.04712 0.04906 0.05107 0.05327 0.05395 0.05501 0.05560 0.05600 0.05660 0.05690 0.05947 0.06147 0.06194 0.06397 0.07255 0.07560 0.07856 0.08462 0.11134 0.11201 0.11683 0.12038 0.13644 0.13993 0.14457 0.15033 0.15502 0.15763 0.15850 0.15982 0.16013 0.16017 0.16041 0.16053 0.16130 0.16210 0.16254 0.16854 0.17491 0.18032 0.18396 0.19012 0.19802 0.21113 0.22132 0.22816 0.23907 0.24189 0.24592 0.24667 0.24828 0.24997 0.25159 0.25458 0.25934 0.27479 0.28723 0.29051 0.29638 0.29915 0.30749 0.32240 0.32616 0.33528 0.33892 0.34025 0.34118 0.34156 0.34185 0.34237 0.34261 0.34276 0.34304 0.34326 0.34408 0.34450 0.34520 0.34957 0.35363 0.36032 0.37048 0.37150 0.38875 0.39887 0.41558 0.43255 0.43737 0.44242 0.44358 0.44624 0.45233 0.45333 0.45592 0.46570 0.47820 0.49117 0.50149 0.51043 0.53333 0.53943 0.55281 0.57178 0.58370 0.60081 0.91066 0.93181 1.27076 RFO step: Lambda=-7.08116016D-07. 1 2 3 0.00248552 0.00000695 0.00000000 0.00000558 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D112 D113 2.77544 2.78090 2.80099 2.66485 2.79410 1.86802 2.36495 2.38089 2.74189 2.62905 2.68696 2.76599 1.93437 1.93683 2.61278 2.66692 1.96616 2.67167 2.52397 2.72842 2.50054 2.63178 1.92445 1.92553 2.97570 2.92074 2.91769 2.09664 2.91334 2.09060 2.90871 2.89064 2.10718 2.08746 2.08458 2.08768 2.08859 2.08936 2.08898 2.08573 2.09132 2.08655 2.10124 2.09154 2.08926 2.65343 2.79235 2.05572 2.02503 2.03120 1.92775 2.20043 2.23960 1.84026 1.99727 1.98224 1.94638 1.99535 2.14339 2.09824 1.84218 2.13881 2.01126 2.10670 2.08068 1.95612 1.90905 1.85606 1.94526 1.89480 1.89960 1.95689 1.96426 1.89812 1.91243 1.85922 1.86768 1.95067 1.83536 1.92279 1.98220 1.88004 1.89210 1.92797 1.90352 1.84138 1.92863 1.93862 1.92168 1.92145 1.95652 1.93651 1.87577 1.87015 1.90041 1.92918 1.91781 1.94687 1.89782 1.88454 1.88628 2.14403 1.93603 2.20311 1.86896 1.92428 1.90267 1.91258 1.93228 1.92241 1.86101 1.91629 1.93918 1.92322 1.90792 1.91563 2.24142 1.87435 2.16731 1.90930 2.28193 2.09184 1.95857 2.12285 2.20176 2.11215 2.19065 1.98032 2.18954 1.99570 2.09768 1.42447 -2.70043 -0.66503 2.48117 -1.72240 0.38994 -1.64601 0.47691 2.54069 -0.08308 3.06302 -2.74504 1.45486 -0.66752 -0.92698 -3.01414 1.14515 2.30834 0.22118 -1.90271 0.10448 -3.05231 -3.11336 0.01303 3.04823 -0.09094 -0.01481 3.12921 2.72097 -1.39665 0.66961 -1.29971 0.86584 2.93211 -3.10836 0.05076 0.35530 -2.76877 -0.02870 3.13757 2.79993 -0.31699 -0.00142 3.12297 0.01004 -3.13411 -3.07370 0.07978 -0.03950 3.07608 -3.13766 0.02719 -0.42963 2.73522 1.02828 -1.16589 3.10272 -1.13823 2.95079 0.93621 3.09629 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0.00087 0.00020 0.00046 -0.00020 -0.00050 -0.00031 -0.00025 -0.00005 0.00058 0.00066 -0.00048 -0.00015 -0.00009 -0.00032 0.00059 0.00039 -0.00013 0.00006 0.00374 0.00392 0.00059 0.00073 0.00051 0.00054 0.00068 0.00046 0.00051 0.00065 0.00043 0.00120 0.00122 0.00128 0.00112 0.00113 0.00119 0.00123 0.00124 0.00130 -0.00010 0.00000 -0.00009 0.00002 0.00012 0.00003 -0.00005 0.00005 -0.00003 0.00043 0.00063 0.00029 0.00049 0.00039 0.00058 0.00050 0.00064 0.00037 0.00068 0.00082 0.00055 0.00070 0.00084 0.00058 -0.00009 -0.00007 -0.00047 -0.00031 -0.00029 -0.00068 -0.00065 -0.00063 -0.00102 -0.00048 -0.00055 0.00006 0.00000 -0.00028 -0.00004 -0.00019 0.00005 0.00034 -0.00033 -0.00022 0.00016 0.00020 -0.00006 -0.00002 0.00009 0.00038 0.00008 -0.00031 -0.00033 -0.00027 -0.00025 -0.00004 0.00012 -0.00020 -0.00001 0.00019 -0.00035 0.00007 -0.00067 -0.00022 -0.00022 0.00019 0.00007 -0.00011 -0.00004 -0.00006 0.00011 0.00018 -0.00023 -0.00017 0.00004 0.00007 0.00003 0.00008 0.00005 -0.00001 0.00006 0.00004 0.00001 0.00004 0.00002 0.00005 0.00002 0.00019 0.00002 -0.00028 0.00005 -0.00085 0.00062 -0.00065 0.00007 0.00058 0.00060 0.00089 0.00003 -0.00011 0.00063 -0.00019 0.00019 0.00109 0.00111 0.00146 -0.00056 -0.00018 0.00014 0.00017 0.00023 0.00023 0.00026 -0.00017 -0.00020 0.00003 0.00013 -0.00005 -0.00026 0.00017 -0.00007 -0.00058 0.00013 0.00065 -0.00050 0.00010 0.00023 0.00004 -0.00001 0.00014 0.00026 0.00008 -0.00047 0.00004 0.00020 -0.00009 0.00012 -0.00021 -0.00005 -0.00002 0.00002 0.00014 -0.00011 0.00002 0.00009 0.00014 -0.00007 0.00016 -0.00013 -0.00007 -0.00003 0.00042 0.00004 -0.00017 -0.00025 -0.00012 0.00009 0.00007 -0.00013 0.00009 0.00014 0.00004 -0.00017 0.00011 0.00021 -0.00032 0.00008 -0.00013 0.00005 -0.00019 0.00035 -0.00014 -0.00106 -0.00182 -0.00101 -0.00072 -0.00083 -0.00081 -0.00069 -0.00089 -0.00054 0.00003 0.00004 -0.00221 -0.00217 -0.00220 0.00314 0.00321 0.00338 0.00242 0.00250 0.00266 -0.00234 -0.00003 -0.00180 0.00051 0.00056 0.00053 -0.00007 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2.10701 2.08750 2.08465 2.08771 2.08867 2.08941 2.08897 2.08579 2.09137 2.08657 2.10128 2.09156 2.08931 2.65344 2.79255 2.05574 2.02476 2.03125 1.92690 2.20106 2.23896 1.84033 1.99785 1.98284 1.94728 1.99538 2.14328 2.09886 1.84199 2.13900 2.01235 2.10781 2.08214 1.95556 1.90886 1.85620 1.94543 1.89503 1.89984 1.95715 1.96408 1.89792 1.91246 1.85935 1.86763 1.95041 1.83552 1.92272 1.98161 1.88018 1.89275 1.92747 1.90362 1.84161 1.92867 1.93861 1.92182 1.92170 1.95660 1.93604 1.87581 1.87035 1.90032 1.92930 1.91760 1.94682 1.89781 1.88456 1.88643 2.14391 1.93606 2.20321 1.86910 1.92422 1.90283 1.91245 1.93221 1.92238 1.86143 1.91633 1.93901 1.92297 1.90780 1.91572 2.24149 1.87422 2.16740 1.90944 2.28197 2.09166 1.95868 2.12306 2.20144 2.11223 2.19052 1.98037 2.18935 1.99605 2.09755 1.42341 -2.70225 -0.66604 2.48045 -1.72323 0.38914 -1.64669 0.47602 2.54014 -0.08304 3.06305 -2.74724 1.45269 -0.66972 -0.92384 -3.01093 1.14854 2.31076 0.22368 -1.90005 0.10214 -3.05234 -3.11516 0.01355 3.04879 -0.09041 -0.01488 3.12910 2.71330 -1.40421 0.66176 -1.30496 0.86070 2.92667 -3.10573 0.05073 0.35597 -2.77076 -0.03016 3.13540 2.80023 -0.31740 -0.00071 3.12388 0.00964 -3.13447 -3.07384 0.07948 -0.03786 3.07848 -3.13748 0.02670 -0.42010 2.74408 1.02945 -1.16470 3.10387 -1.13675 2.95228 0.93767 3.09751 0.90335 -1.11125 3.12290 1.03560 -1.09291 -1.01463 -3.10193 1.05275 1.07799 -1.00931 -3.13782 3.10785 1.01328 -1.07829 0.93572 -1.15886 3.03276 -1.15405 3.03455 0.94299 2.83325 -0.30365 -1.25975 1.88653 0.74957 -2.38733 1.01951 -1.08832 3.05655 -1.05315 3.12221 0.98389 3.13382 1.02600 -1.11232 1.20794 -2.99631 -0.88980 -2.93773 -0.85879 1.24772 -0.84866 1.23028 -2.94639 -0.00841 -3.13515 3.12098 -0.00576 -0.02708 3.10217 3.09602 -0.05792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000034 0.009485 0.002487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808313e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 22 23 14 19 15 18 20 45 18 24 19 21 23 13 41 42 21 25 44 22 23 24 25 25 46 47 13 16 17 26 18 27 15 20 28 29 30 31 32 33 34 35 36 37 38 39 40 22 24 43 1.4687 1.4716 1.4822 1.4102 1.4786 0.9885 1.2515 1.2599 1.4509 1.3912 1.4219 1.4637 1.0236 1.0249 1.3826 1.4113 1.0404 1.4138 1.3356 1.4438 1.3232 1.3927 1.0184 1.0189 1.5747 1.5456 1.544 1.1095 1.5417 1.1063 1.5392 1.5297 1.1151 1.1046 1.1031 1.1048 1.1052 1.1056 1.1054 1.1037 1.1067 1.1042 1.1119 1.1068 1.1056 1.4041 1.4776 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 14 15 20 19 19 21 13 13 41 21 21 25 22 24 25 25 46 13 13 13 16 16 17 7 7 7 12 12 18 1 1 1 15 15 20 2 2 2 14 14 29 12 12 12 31 31 32 12 12 12 34 34 35 2 2 4 1 1 1 6 6 37 3 3 3 14 14 39 6 6 8 9 9 21 6 6 9 5 5 10 8 8 10 1 2 3 6 6 6 7 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110.7114 110.1461 106.6281 109.7951 111.1068 110.1921 109.3158 109.7574 128.4238 107.3925 124.1777 109.3948 130.7448 119.8535 112.2179 121.6304 126.1515 121.017 125.515 113.4641 125.4514 114.3452 120.1884 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 19 19 19 14 14 14 18 18 18 15 15 45 45 45 21 21 21 23 23 23 19 19 23 23 19 19 21 21 41 41 41 42 42 42 25 25 44 44 21 21 44 44 23 23 22 22 25 25 24 24 46 46 47 47 16 16 16 17 17 17 26 26 26 13 13 13 17 17 17 26 26 26 13 13 13 16 16 16 26 26 26 7 7 12 12 27 27 1 1 1 20 20 20 28 28 28 1 1 1 15 15 15 28 28 28 6 6 8 8 9 9 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 14 14 14 19 19 19 15 15 15 18 18 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 13 13 13 13 13 13 21 21 21 21 25 25 25 25 22 22 23 23 24 24 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 15 20 28 6 37 38 14 29 30 4 13 14 39 40 1 37 38 1 37 38 8 22 8 22 9 43 9 43 12 18 27 12 18 27 6 22 6 22 10 11 10 11 21 24 6 43 5 22 8 11 8 10 8 10 7 18 27 7 18 27 7 18 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 4 2 4 2 4 2 29 30 2 29 30 2 29 30 3 39 40 3 39 40 3 39 40 9 24 9 24 5 10 5 81.616 -154.7231 -38.1037 142.1603 -98.6862 22.3421 -94.3094 27.3247 145.5706 -4.7599 175.498 -157.279 83.3575 -38.2459 -53.1123 -172.6974 65.6125 132.2579 12.6727 -109.0174 5.9861 -174.8844 -178.3827 0.7468 174.6506 -5.2106 -0.8485 179.2903 155.9003 -80.0224 38.3661 -74.4681 49.6092 167.9977 -178.0959 2.9083 20.3569 -158.6389 -1.6445 179.7694 160.424 -18.1621 -0.0814 178.9328 0.575 -179.5714 -176.1101 4.5709 -2.2632 176.2465 -179.7745 1.558 -24.6161 156.7164 58.9162 -66.8003 177.7728 -65.2159 169.0676 53.6407 177.4042 51.6877 -63.7392 178.9357 59.3578 -62.6193 -58.0971 -177.675 60.348 61.7701 -57.8078 -179.7848 178.1612 58.1464 -61.6912 53.6651 -66.3497 173.8127 -66.0394 173.9458 54.1082 162.2444 -17.487 -72.2813 107.9872 42.8362 -136.8953 58.4304 -62.3494 175.1458 -60.3456 178.8746 56.3698 179.5811 58.8013 -63.7036 69.3156 -171.5791 -50.8777 -168.1816 -49.0763 71.6251 -48.5005 70.6049 -168.6937 -0.4378 -179.5767 178.7378 -0.4011 -1.4695 177.8135 177.4584 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.1869999999998 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2.311369 5.409465 2.356962 0.000000 4.689323 2.890002 6.413180 3.516114 8.403815 5.139114 2.509952 7.496274 5.534950 8.866384 9.775576 0.000000 4.893964 2.358118 6.249548 2.441951 9.603493 5.864882 1.463779 8.127244 6.707350 9.786928 10.388204 1.546518 0.000000 1.429586 2.419163 2.398850 4.214378 7.884920 3.606895 6.031777 4.721857 5.640439 6.952286 6.601072 5.012250 4.761124 0.000000 2.401312 1.430985 3.756629 2.711084 8.580772 4.112631 4.786097 5.708363 6.012703 7.901738 7.748728 4.221018 3.691289 1.524468 0.000000 4.924918 3.467249 7.134468 3.588609 7.935543 4.791056 3.064993 7.219689 5.023776 8.502385 9.522980 1.532479 2.540902 5.387174 4.496051 0.000000 5.958903 4.301509 7.464330 4.853389 8.941090 6.274018 3.050042 8.592109 6.236327 9.698274 10.824565 1.533165 2.577546 6.367156 5.684013 2.506576 0.000000 4.075094 1.367185 5.530171 1.224429 9.406178 5.244367 2.421187 7.368195 6.529442 9.270942 9.590265 2.541438 1.521609 3.682049 2.367522 2.994328 3.920831 0.000000 1.417845 3.316809 4.083480 4.792654 5.931607 1.456256 6.445930 3.095022 3.629618 5.191624 5.315143 4.888011 5.232971 2.348609 2.787310 4.670434 6.234046 4.314555 0.000000 2.388926 2.918068 1.423700 4.893091 8.629368 4.696801 6.313215 5.634851 6.512007 7.715865 7.320534 5.369820 4.998287 1.523006 2.518242 6.114772 6.522476 4.188496 3.673064 0.000000 3.199819 5.567724 5.287269 7.154789 3.558634 1.344186 8.414027 1.335513 2.245725 2.726187 3.523267 6.387452 7.170633 4.491254 5.253679 6.042891 7.419655 6.563761 2.513542 5.462090 0.000000 4.234393 6.332887 6.316396 7.884010 2.336194 2.172199 8.792397 2.376381 1.366576 2.399020 4.065051 6.572391 7.596140 5.614771 6.261478 6.142366 7.386934 7.221591 3.597126 6.490733 1.364275 0.000000 3.199085 4.536502 5.744265 5.936418 4.184378 1.368568 6.692758 3.488036 1.322486 4.465742 5.686531 4.523504 5.551832 4.500040 4.728619 4.036957 5.455968 5.250033 2.516129 5.467066 2.173215 2.122886 0.000000 5.483435 7.738457 7.257865 9.325884 1.225072 3.550461 10.216003 2.835288 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7.414892 4.519547 2.601246 2.150735 4.592571 5.854151 5.018707 6.980350 5.844333 5.356911 5.834339 0.000000 2.750814 2.082228 4.591628 2.619600 8.380610 3.887845 4.956485 5.528822 5.797114 7.717637 7.598107 4.434946 4.027824 2.202620 1.093801 4.330188 5.961608 2.618922 2.548739 3.491472 5.049078 6.053254 4.503730 7.417740 6.919624 4.168620 4.526482 2.523219 0.000000 3.340819 2.056161 4.034828 2.695563 9.645070 5.172582 4.937675 6.603993 7.108908 8.865827 8.526798 4.876334 4.024828 2.141163 1.098028 5.252913 6.290639 2.641326 3.799521 2.721370 6.264244 7.322492 5.826017 8.654278 7.982711 4.609506 4.140931 2.513758 1.755381 0.000000 5.145116 4.222878 7.468295 4.628232 7.158346 4.578194 4.065777 6.969725 4.337702 7.970202 9.228447 2.170338 3.493375 5.861436 5.188735 1.095816 2.716837 3.983403 4.795728 6.607449 5.705905 5.573749 3.567843 6.876871 7.983553 2.459148 4.314121 6.710710 4.997156 6.057565 0.000000 4.292069 3.005254 6.669712 3.068218 7.676586 4.142777 3.440046 6.535908 4.743034 7.999923 8.839869 2.190728 2.797250 4.699120 3.756310 1.094359 3.475116 2.647562 3.851597 5.636919 5.438089 5.714642 3.613065 7.133009 7.734614 2.485868 3.780005 5.456554 3.405846 4.555496 1.761449 0.000000 5.921423 4.198224 8.095230 3.728327 8.816197 5.774825 2.802707 8.194278 5.944440 9.458871 10.493852 2.191813 2.840566 6.261454 5.204559 1.094721 2.798588 3.404809 5.603892 6.996288 7.022088 7.094376 5.010668 8.452996 9.328304 3.064625 3.848864 7.091249 4.957694 5.830878 1.761814 1.774059 0.000000 6.104662 4.907950 7.737266 5.664053 8.233295 6.083651 4.074443 8.347493 5.675620 9.201510 10.527743 2.176033 3.521131 6.737461 6.220798 2.756383 1.095241 4.711565 6.298979 6.945139 7.115643 6.892589 5.095471 8.078499 9.289501 2.436355 3.790889 7.769267 6.442881 6.952462 2.509815 3.746599 3.158436 0.000000 6.847577 4.955479 8.414691 5.026269 9.745563 7.097041 2.809566 9.469936 7.020731 10.577333 11.731080 2.188846 2.895032 7.171619 6.318801 2.769532 1.094877 4.295783 7.015386 7.388620 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2.435945 2.252769 8.293517 2.462605 1.413784 2.442750 4.147824 7.196671 7.742662 5.403473 6.628123 6.068379 8.477184 6.908569 3.661275 5.866421 1.404133 0.000000 3.602527 6.072686 5.677238 4.847885 4.372039 1.421876 6.731970 3.596040 1.335626 4.565475 5.822448 6.235448 6.442609 4.936055 5.739812 5.084812 7.593017 5.561045 2.585612 5.839862 2.238412 2.189759 0.000000 5.350422 8.229236 5.643929 7.843077 1.259914 3.652205 9.569896 2.919648 2.628551 1.443817 3.700785 8.242585 8.947424 6.403516 7.758519 7.122642 9.429788 8.178109 4.988071 6.607215 2.494124 1.477650 3.643717 0.000000 4.380490 7.128877 3.603383 7.395908 3.561006 3.693809 9.310921 1.411272 4.148781 1.323229 1.392679 7.683562 8.368665 4.973025 6.487880 6.955050 8.916671 7.485773 4.494081 4.848447 2.347518 2.756241 4.520624 2.427154 0.000000 3.697613 2.637308 4.769604 3.716843 8.938363 5.518629 3.435209 6.036556 7.132711 7.926349 7.474426 1.109496 2.166538 3.955076 3.851514 2.170651 2.172828 2.665025 4.888961 3.706789 6.033189 6.993264 6.290750 7.948896 7.091800 0.000000 4.953709 2.534276 6.502798 3.237830 10.827587 6.784894 2.099420 7.812384 8.534853 9.919413 9.479663 2.166684 1.106300 4.916558 3.987025 3.509180 2.680072 2.144422 5.806482 5.149046 7.650116 8.657998 7.441742 9.823303 9.044607 2.471047 0.000000 2.128316 3.428019 2.540223 4.224617 7.567015 3.697634 6.688275 3.540621 5.925513 5.939418 4.978607 5.727068 5.576300 1.115071 2.158079 5.805583 7.173576 4.232192 2.628712 2.158835 3.993199 5.385701 5.065777 6.321801 4.768513 5.069167 5.929971 0.000000 2.779492 2.118194 4.587948 2.344764 9.018660 4.441062 4.918766 5.443023 6.656472 7.832980 7.270803 4.845205 4.048419 2.186426 1.104636 5.181246 6.266756 2.537955 2.996300 3.518159 5.365027 6.617882 5.454476 7.858932 6.821070 4.543301 4.345255 2.488487 0.000000 3.445394 2.070726 4.082441 3.703039 9.804454 5.560202 5.653707 5.846209 7.840942 8.268509 7.205255 5.073559 4.468926 2.192524 1.103112 5.775522 6.314865 3.273943 4.215605 2.813694 6.165131 7.529044 6.768820 8.579999 7.090881 4.452837 4.390294 2.528984 1.809630 0.000000 4.268211 4.620669 5.680669 4.574344 7.560465 5.046239 4.049289 5.838199 5.886721 7.137552 7.390695 2.186875 3.545166 5.236685 5.560516 1.104754 2.786544 4.082310 5.056965 5.151437 5.463213 5.955931 5.332288 6.826197 6.694505 2.518147 4.335882 6.237098 5.989298 6.427304 0.000000 2.910303 3.518690 5.054076 2.970099 7.154386 3.699475 3.399769 5.005894 4.933033 6.670447 6.945111 2.212639 2.859008 4.010760 4.242428 1.105234 3.526422 2.789634 3.469860 4.405768 4.460891 5.138567 4.068106 6.287832 6.125105 2.522855 3.858683 4.947214 4.456959 5.243797 1.781936 0.000000 4.679471 4.584716 6.741063 3.804058 8.339477 5.286661 2.743099 6.723857 6.107187 8.168221 8.600882 2.198529 2.867899 5.672998 5.620022 1.105644 2.818091 3.565503 5.124027 5.997766 6.083933 6.538168 5.321519 7.643521 7.757879 3.099625 3.838899 6.652334 5.768634 6.553576 1.778585 1.798627 0.000000 5.963993 5.064374 6.920392 5.638607 9.977338 7.313965 4.034019 7.887502 8.394680 9.333004 9.168173 2.191621 3.517882 6.456846 6.376684 2.758909 1.105440 4.720827 7.002974 6.080780 7.748982 8.394905 7.749010 9.208740 8.735941 2.556453 3.715512 7.562419 6.974883 6.958822 2.534064 3.781571 3.097447 0.000000 6.279182 4.955670 7.804557 5.017711 10.699994 7.550221 2.682240 8.615398 8.663655 10.226968 10.211728 2.182012 2.760302 6.788296 6.368641 2.849966 1.103719 4.232688 7.085327 6.776507 8.271041 8.916661 7.838188 9.933860 9.636780 3.087891 2.985020 7.883692 6.737038 6.991533 3.209905 3.864838 2.669991 1.795564 0.000000 6.135364 4.375272 7.122782 5.258941 11.120407 7.850788 3.459922 8.504616 9.279049 10.273364 9.848409 2.205385 2.816285 6.289387 5.820731 3.521649 1.106680 4.163986 7.213496 5.992665 8.440196 9.287520 8.433733 10.228767 9.504594 2.494985 2.489651 7.394799 6.421448 6.209154 3.779459 4.385641 3.858880 1.789375 1.789114 0.000000 2.123609 3.742749 4.863643 2.426339 6.750892 2.097223 4.983005 4.162299 4.005332 6.161172 6.462697 4.853132 4.526576 3.077180 3.322892 4.291394 6.368004 3.272848 1.104157 4.393500 3.411465 4.326213 2.714148 5.747696 5.527253 4.854988 5.378674 3.356633 2.832935 4.368814 4.983294 3.242446 4.667337 6.854666 6.663459 6.971001 0.000000 2.113820 4.269531 3.986059 3.785321 6.436671 2.117260 6.505612 3.240999 4.239638 5.394758 5.336592 6.000206 5.776490 2.534242 3.264163 5.593444 7.541403 4.376469 1.111930 3.862305 2.911042 4.081794 3.242296 5.303870 4.578079 5.688637 6.450867 2.192783 2.906938 4.066476 6.108896 4.531606 6.185125 7.946522 8.023824 8.023240 1.816937 0.000000 3.357439 3.253802 2.125930 5.185066 8.835188 5.504110 6.779276 4.759024 7.614322 6.959278 5.450139 5.214981 5.373573 2.175687 2.745226 5.781845 6.325647 4.530449 4.604671 1.106795 5.547376 6.904927 6.869664 7.601589 5.690928 4.225972 5.359179 2.567771 3.769972 2.536251 6.007882 5.319455 6.808366 6.588478 7.262833 6.255686 5.223851 4.592143 0.000000 2.535220 2.786248 2.141455 4.449957 7.918999 4.674722 5.655011 4.221446 6.604439 6.317810 5.260755 3.730218 4.275328 2.163558 2.907828 4.125035 4.866265 3.703876 4.001233 1.105589 4.767116 6.001619 5.898080 6.754642 5.206055 2.728323 4.486544 3.069879 3.889277 3.289703 4.232055 3.749172 5.199618 5.006408 5.813439 5.009566 4.539768 4.422382 1.809588 0.000000 5.942118 4.060595 8.138254 3.217950 11.297366 7.177086 1.023625 8.818046 8.613625 10.814178 10.805040 3.410190 2.104706 6.238502 5.241911 4.051036 3.796388 2.928742 6.292424 6.884270 8.303322 9.102978 7.444353 10.420166 10.116443 4.225342 2.337789 7.135841 5.110463 5.834341 5.067170 4.350653 3.743445 4.848141 3.370909 3.990203 5.501776 6.988025 7.255615 6.323287 0.000000 5.074786 4.056038 7.504494 2.666977 9.799700 5.912618 1.024928 7.717490 7.102739 9.527598 9.798772 2.891459 2.095908 5.745186 5.106879 2.863650 3.605643 2.692751 5.275005 6.455011 7.041672 7.686652 5.998912 9.002371 8.968995 3.830941 2.979042 6.642441 4.940891 5.950861 3.909969 3.050465 2.357916 4.450836 3.198665 4.231596 4.463403 6.130747 7.064873 5.869014 1.693510 0.000000 4.017990 6.089974 6.422484 4.491083 5.295186 2.197157 6.277329 4.592966 2.163687 5.649856 6.869266 6.186254 6.205432 5.324769 5.860155 5.034293 7.516944 5.364735 2.901311 6.373531 3.274581 3.251437 1.087839 4.676988 5.590358 6.409394 7.240188 5.518238 5.422840 6.920854 5.444789 4.063458 5.072318 7.778883 7.621542 8.375201 2.591726 3.579139 7.366386 6.378355 6.917148 5.451999 0.000000 2.462052 5.058634 1.837289 5.580422 5.173712 2.840244 7.607092 1.040445 4.417992 3.331594 2.558476 6.045407 6.545997 2.850465 4.377370 5.600061 7.382942 5.559857 2.974537 2.817390 2.133777 3.389280 4.137888 3.922652 2.133617 5.373982 7.130592 2.768858 4.804875 4.972433 5.570068 4.736830 6.502700 7.388583 8.145176 7.854598 4.044004 3.078109 3.723660 3.295147 8.338499 7.390280 5.023942 0.000000 3.540212 4.946491 0.988512 6.335398 6.945374 4.923285 7.828681 3.258590 6.527682 4.918980 3.287756 5.803007 6.514674 3.259719 4.570194 5.829192 6.856837 5.835419 4.712404 2.045666 4.362643 5.497364 6.210950 5.785555 3.712231 4.835256 6.796134 3.514239 5.426610 4.809953 5.634684 5.318683 6.904168 6.740411 7.826436 7.071156 5.619969 4.882410 2.560067 2.314936 8.550268 7.904419 6.999852 2.367979 0.000000 6.007629 8.472168 4.295898 9.121153 4.744195 5.704536 10.949436 3.266835 6.111208 2.502325 1.018377 9.082902 9.873169 6.265947 7.800541 8.519370 10.188731 9.050241 6.344649 5.754510 4.386588 4.698065 6.564658 3.944192 2.045978 8.339144 10.417462 5.980478 8.288505 8.192884 8.131276 7.808056 9.410489 9.897154 11.021456 10.661630 7.418258 6.301077 6.348633 6.164356 11.756591 10.716618 7.636205 3.564793 4.086454 0.000000 4.819786 7.088690 2.834291 7.922640 5.593113 5.008223 9.921415 2.568332 6.055439 3.250312 1.018947 8.157283 8.762317 4.781952 6.283482 7.805783 9.358316 7.814610 5.275964 4.290060 3.924580 4.732187 6.148200 4.513109 2.104044 7.341293 9.217861 4.395152 6.802195 6.571381 7.598094 7.044887 8.759638 9.223060 10.224825 9.725619 6.375278 5.089226 4.782228 4.903962 10.644955 9.770749 7.141633 2.426674 2.867860 1.757349 0.000000 0.3474797 0.1204779 0.1082300 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= 280 280 280 280 280 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 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 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= 18915 NPrTT= 96732 LenC2= 15975 LenP2D= 49056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.50D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1249.10446239277 -1248.02347285281 1.080989539960 -1249.16135745934 -1.137884606530 -1249.64705210850 -0.485694649160 -1249.66229623027 -0.015244121766 -1249.69998989504 -0.037693664767 -1249.70255956502 -0.002569669987 -1249.70302007054 -0.000460505514 -1249.70314253153 -0.000122460990 -1249.70318231244 -0.000039780912 -1249.70319089926 -0.000008586818 -1249.70321654929 -0.000025650034 -1249.70321542883 0.000001120463 -1249.70321743686 -0.000002008029 -1249.70321756964 -0.000000132783 -1249.70321763683 -0.000000067193 -1249.70321764311 -0.000000006277 -1249.70321764322 -0.000000000110 -1249.70321764330 -0.000000000077 -1249.70321764332 -0.000000000019 -1249.70321764 20 1.246154233807e+03 -7.534657018595e+03 2.731594265227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81278214e+00 -4.14748715e+00 1.88051568e+00 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 8 8 7 7 7 7 7 7 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 0.012618207 0.003698988 -0.022707794 0.011829464 0.002189451 -0.014833968 0.012556293 -0.028265038 -0.009085503 -0.007745401 -0.014798642 0.036640975 0.029336557 0.045572116 -0.015989237 -0.033894542 -0.035886860 0.019112638 -0.004626444 0.007541394 -0.004467102 0.013114369 -0.036940619 0.008090136 -0.012602299 0.026777928 -0.005464356 0.015589632 -0.022361946 0.003404196 0.007733277 -0.011763205 0.002173207 0.006236820 0.006604283 0.000000221 -0.011112167 0.003381740 0.000615984 -0.029487983 0.000607426 0.003561375 -0.001171126 -0.032789805 0.013549929 0.002637286 0.001478818 0.001455209 -0.005341278 -0.002992718 -0.000948509 0.002079925 0.020851411 -0.031818029 0.022152488 0.030261304 -0.002827909 -0.002094081 0.008129177 -0.002800093 -0.001505073 0.003494974 -0.002532352 0.026081745 0.008882254 -0.006273862 -0.025649618 0.030736761 -0.004063867 -0.018946632 -0.011332250 0.005798981 0.014965249 0.005262401 -0.003052520 0.002819137 -0.007089232 -0.002170683 0.001267542 -0.002123864 -0.007747099 0.000214654 -0.009460322 0.007414113 0.000672674 0.001532001 0.006505083 -0.003629992 -0.005791335 0.004430869 0.003456492 0.004902398 -0.001710417 0.002814393 -0.005419713 0.006924282 -0.004728694 0.003506765 0.003388070 0.006002749 0.003099516 -0.001085589 -0.005422200 0.001042055 0.002345650 -0.003558140 -0.001618190 -0.006270026 -0.008099794 -0.000734778 0.004943375 0.001374536 -0.008989013 0.009144311 -0.000882914 -0.005160735 0.002392510 -0.010580813 0.009541861 0.003064103 -0.009612619 -0.004022856 -0.001737669 0.000798082 0.007567397 0.007354254 -0.005037626 0.000567234 0.000388093 -0.003394995 -0.004358961 0.000466753 0.011850609 0.011430436 -0.004260809 0.000948417 0.006341325 -0.001891517 -0.000026164 -0.003101333 0.000574592 0.045572116 0.012955717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.75868615097 -1249.75873764343 -0.000051492457 -1249.75873580825 0.000001835181 -1249.75873825858 -0.000002450332 -1249.75873838379 -0.000000125209 -1249.75873841527 -0.000000031483 -1249.75873841847 -0.000000003195 -1249.75873841883 -0.000000000361 -1249.75873841890 -0.000000000076 -1249.75873841888 0.000000000020 -1249.75873842 10 1.244128163009e+03 -7.612251443736e+03 2.772499197810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834102 -18.821627 -18.812166 -18.788529 -18.700203 -14.074671 -14.049944 -14.023653 -13.992140 -13.991097 -13.969338 -10.048938 -10.020016 -10.016966 -10.006671 -9.995851 -9.993684 -9.985280 -9.972994 -9.961969 -9.959301 -9.920157 -9.919716 -9.886493 -9.884357 -1.034035 -0.996994 -0.979427 -0.959281 -0.953429 -0.922141 -0.901893 -0.839917 -0.828462 -0.826083 -0.793687 -0.759479 -0.725946 -0.698880 -0.686935 -0.660456 -0.639238 -0.619066 -0.595728 -0.590698 -0.585307 -0.561493 -0.537811 -0.524599 -0.518875 -0.512990 -0.508191 -0.498720 -0.487025 -0.483904 -0.469480 -0.464151 -0.455150 -0.445981 -0.439392 -0.433962 -0.425414 -0.416337 -0.413652 -0.406273 -0.403890 -0.396651 -0.393159 -0.388889 -0.386030 -0.365282 -0.363537 -0.350392 -0.342752 -0.336646 -0.328813 -0.320757 -0.318129 -0.316455 -0.306363 -0.298548 -0.296754 -0.286862 -0.283403 -0.278622 -0.263189 -0.256009 -0.242456 -0.215115 -0.205540 -0.203846 -0.200371 -0.183489 -0.166372 -0.072202 -0.039178 -0.031470 -0.015900 -0.001886 0.003427 0.033875 0.037634 0.048019 0.052944 0.063801 0.074834 0.077734 0.089819 0.091584 0.093431 0.095890 0.098474 0.105516 0.110791 0.112610 0.113684 0.116685 0.119064 0.125103 0.133324 0.142419 0.144281 0.149256 0.155301 0.158115 0.162719 0.171203 0.172760 0.174781 0.179571 0.185604 0.191036 0.192093 0.198660 0.206053 0.208366 0.221548 0.231760 0.232992 0.237945 0.241632 0.245704 0.257225 0.258161 0.265656 0.269989 0.277631 0.283464 0.287450 0.287784 0.296262 0.297865 0.305439 0.313766 0.317161 0.320698 0.327496 0.332828 0.334971 0.343083 0.344592 0.351550 0.358743 0.364974 0.366360 0.381651 0.387007 0.389225 0.391559 0.403411 0.406234 0.416997 0.424518 0.430645 0.434591 0.439652 0.454733 0.456242 0.460435 0.472046 0.477234 0.486131 0.493857 0.501025 0.509349 0.522317 0.527854 0.532453 0.545812 0.556661 0.568518 0.569604 0.591571 0.598662 0.614958 0.620864 0.641381 0.645747 0.652152 0.678460 0.691663 0.697244 0.709095 0.710804 0.718001 0.736730 0.764077 0.781362 0.789294 0.802389 0.805983 0.812727 0.822329 0.829398 0.836755 0.839028 0.848221 0.869035 0.874164 0.885114 0.901867 0.905491 0.912143 0.918327 0.926580 0.934827 0.950679 0.958929 0.968931 0.972457 0.982949 0.990238 1.002345 1.011518 1.025079 1.043689 1.053953 1.062575 1.071672 1.076875 1.087125 1.090258 1.100922 1.123501 1.138830 1.145948 1.164186 1.180359 1.191744 1.199540 1.221537 1.238759 1.256799 1.274698 1.292342 1.316127 1.328293 1.352014 1.381062 1.409505 1.429593 1.443827 1.460067 1.527910 1.621604 1.708483 1.735842 1.756298 1.817046 22.340003 22.387620 22.407902 22.427340 22.477665 22.499956 22.541747 22.548498 22.571073 22.575319 22.625993 22.642252 22.664335 22.706806 31.449819 31.469903 31.474779 31.508776 31.549491 31.564037 41.436781 41.473645 41.525017 41.542642 41.606004 29.115563 29.118986 29.117272 29.116639 29.117251 22.044136 22.043936 22.046524 22.047022 22.049190 22.045627 15.956202 15.959490 15.959318 15.958630 15.958776 15.957473 15.953697 15.957594 15.958589 15.955374 15.952621 15.959523 15.956616 15.956827 2.463258 2.342711 2.520320 2.622216 2.155057 1.963521 2.497530 2.009664 1.772876 2.008251 2.096852 1.756611 1.490364 1.836922 1.710928 1.843233 1.615622 1.340953 1.690757 1.789759 1.658337 1.613950 1.693997 1.554875 1.463956 1.465791 1.512049 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8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13239 0.85935 0.94217 0.92788 1.29387 1.05269 1.06519 0.45988 0.26993 0.28207 1.13241 0.85926 0.94957 0.90344 1.16971 1.04004 1.20403 0.38523 0.20920 0.40634 1.13229 0.85959 0.93583 0.91583 1.02618 1.34564 1.07991 0.33267 0.54492 0.33196 1.13251 0.85916 0.97282 0.85817 1.09943 1.23255 1.05158 0.37085 0.43693 0.23811 1.13254 0.85915 0.97720 0.85750 1.13237 1.09477 1.14127 0.32378 0.30018 0.39831 1.15919 0.83098 0.83144 0.68492 1.00901 1.02219 1.06523 0.14182 0.15146 0.28156 1.15927 0.83120 0.82885 0.77228 0.97863 1.04299 1.06722 0.21242 0.32931 0.35344 1.15907 0.83115 0.82195 0.74062 1.00688 1.07333 1.06162 0.17919 0.30261 0.27872 1.15987 0.83020 0.89534 0.77773 0.93086 1.05742 0.89980 0.02991 0.27639 0.17817 1.15968 0.83043 0.87862 0.71703 1.07129 0.90686 0.97375 0.25878 -0.01641 0.27544 1.15910 0.83132 0.82132 0.73962 1.06260 0.98486 1.09829 0.32446 0.21165 0.39969 1.17439 0.81411 0.72863 0.54872 0.86311 0.88775 0.84152 0.03159 0.08371 0.05179 1.17437 0.81404 0.72867 0.63058 0.88421 0.84282 0.86378 0.13989 0.09586 0.04088 1.17445 0.81402 0.74752 0.53470 0.90286 0.74236 0.90628 0.06305 0.02327 0.06513 1.17439 0.81410 0.74300 0.65246 0.80857 0.85397 0.93280 0.05422 0.16374 0.17766 1.17423 0.81432 0.72205 0.70707 0.89425 0.89839 0.91964 0.18220 0.18495 0.23214 1.17425 0.81431 0.72522 0.69644 0.89788 0.91298 0.89430 0.18079 0.21847 0.18908 1.17476 0.81371 0.81300 0.28775 0.77419 0.78979 0.83543 0.10423 0.07522 0.08646 1.17441 0.81421 0.75206 0.64676 0.86696 0.92627 0.78073 0.12148 0.13035 0.06823 1.17441 0.81417 0.74601 0.62318 0.70278 0.97953 0.90244 0.03420 0.22306 0.12595 1.17423 0.81412 0.76370 0.19350 0.86417 0.89170 0.84845 -0.01253 0.04244 0.07913 1.17426 0.81404 0.75278 0.43549 0.91248 0.84351 0.86529 0.02283 0.15456 0.14942 1.17439 0.81423 0.77624 0.42346 0.90678 0.79061 0.87819 0.15983 0.13766 0.18419 1.17452 0.81406 0.78826 0.27291 0.86602 0.82495 0.80325 0.17669 0.07758 0.19177 1.17443 0.81439 0.78242 0.19183 0.84048 0.87132 0.81640 0.19726 0.05356 0.12781 0.51653 0.28420 0.51186 0.24237 0.50976 0.27430 0.50763 0.23920 0.51157 0.24956 0.51016 0.26932 0.51131 0.24354 0.50960 0.27250 0.51045 0.27719 0.50609 0.24328 0.51188 0.28748 0.50899 0.22430 0.51341 0.27033 0.51339 0.27748 0.50937 0.24912 0.50192 0.21755 0.49764 0.21344 0.51119 0.21977 0.46030 0.12125 0.47978 0.14095 0.48570 0.17035 0.49276 0.19721 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 O O N N N N N N 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 -0.285427 -0.259231 -0.504825 -0.252104 -0.217072 -0.177800 -0.575603 -0.455135 -0.035696 -0.055475 -0.632894 -0.025326 -0.215111 0.026354 -0.374913 -0.729251 -0.703733 0.245479 -0.281448 -0.325732 0.341077 -0.124667 -0.245571 0.010001 0.130102 0.199266 0.245772 0.215939 0.253167 0.238861 0.220518 0.245154 0.217904 0.212358 0.250629 0.200637 0.266716 0.216254 0.209133 0.241510 0.280526 0.288916 0.269037 0.418448 0.379277 0.343950 0.310028 0.00000 -4.40847041e+00 -4.49729715e+00 -9.56849665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.2052 -11.4310 -2.4321 16.1907 -196.2456 -146.8660 -137.7130 -30.4432 -14.4683 0.2214 -35.9707 13.4089 22.5619 -30.4432 -14.4683 0.2214 -314.4825 -112.7914 -120.3342 -48.5050 -198.9645 -65.6954 6.1389 -36.8894 -55.5752 -14.4595 -10784.4508 -2433.7069 -1614.5310 -725.6065 -624.1142 -118.0390 -212.6078 -274.3239 -146.5699 -2260.6880 -1840.3404 -638.5900 -23.4762 -238.3285 -92.8074 0 -1249.7587384 6.298E-9 5.598E-5 -26.7433501,9.9691615,16.7741886,-22.6337852,-10.7568627,0.1645823 C01 [X(C14H22N6O5)] -4.4084704 -4.4972971 -0.9568497 @ -0.000085400 0.000002907 0.000005981 0.000112921 0.000013221 0.000025411 0.000092253 0.000043202 -0.000044076 0.000013326 -0.000018950 0.000064351 0.000019865 0.000060640 0.000003628 0.000184491 -0.000124284 0.000009559 0.000022511 0.000027632 0.000065775 0.000008946 0.000067155 -0.000019923 0.000033726 0.000085418 -0.000002634 -0.000037778 0.000114584 0.000021353 0.000105523 0.000003388 0.000090682 -0.000021643 0.000033799 -0.000139241 0.000064917 0.000004374 0.000094815 0.000203128 0.000042764 -0.000103014 -0.000153048 -0.000035963 0.000026140 0.000010732 -0.000022188 0.000012514 -0.000007916 -0.000023869 0.000020702 -0.000006547 0.000025241 -0.000105591 -0.000063554 0.000027828 0.000040331 -0.000046636 -0.000003765 0.000018803 -0.000056408 0.000095074 -0.000148533 -0.000047155 -0.000017361 0.000084435 -0.000090022 -0.000099938 0.000000926 0.000067115 -0.000157944 -0.000059142 -0.000049210 -0.000118842 -0.000045896 -0.000023777 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AuxInfo=1/0/N:16,17,20,15,23,19,12,14,13,22,21,24,18,25,7,11,9,8,10,6,3,5,4,2,1/E:(1,2)/CRV:5.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,22.1,23.1/rA:47OOOO1O1NNNN2N2NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s1;s2s14;s12;s12;s2s4s13;s1s6;s3s14;s6s8;s9s21;s6s9;s5s10s22;s8s10s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s7;s7;s23;s8;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110633 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H22N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1869999999998 0 1 AuxInfo=1/0/N:16,17,20,15,23,19,12,14,13,22,21,24,18,25,7,11,9,8,10,6,3,5,4,2,1/E:(1,2)/CRV:5.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,22.1,23.1/rA:47OOOO1O1NNNN2N2NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s1;s2s14;s12;s12;s2s4s13;s1s6;s3s14;s6s8;s9s21;s6s9;s5s10s22;s8s10s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s7;s7;s23;s8;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16211.inp" -scrdir="/scratch/" chk=000110633-Freq.chk nprocshared=12 mem=21GB #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 000110633 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000072 0.084536 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.213297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.8653578887 294 688 294 94 94 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 0 332.1869999999998 AuxInfo=1/0/N:16,17,20,15,23,19,12,14,13,22,21,24,18,25,7,11,9,8,10,6,3,5,4,2,1/E:(1,2)/CRV:5.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,22.1,23.1/rA:47OOOO1O1NNNN2N2NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s1;s2s14;s12;s12;s2s4s13;s1s6;s3s14;s6s8;s9s21;s6s9;s5s10s22;s8s10s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s7;s7;s23;s8;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928531 0.000000 2.838770 4.407749 0.000000 3.125410 2.338612 5.686474 0.000000 6.518745 9.366265 6.866124 8.843891 0.000000 2.350599 5.080364 4.312291 4.311702 4.688279 0.000000 5.278967 3.707820 7.471097 2.884969 10.428111 6.470518 0.000000 3.013000 5.831747 2.854224 6.012647 4.177705 2.497608 8.055188 0.000000 4.534446 7.185606 6.124643 6.123583 3.132766 2.289506 7.840834 3.627802 0.000000 5.316914 8.151015 4.877669 8.161446 2.355146 4.130672 9.969674 2.430822 3.819556 0.000000 5.011883 7.483711 3.369458 8.130607 4.707180 4.843990 10.020891 2.356203 5.534186 2.354529 0.000000 4.154050 3.060484 5.683233 3.469193 9.153480 5.684297 2.521486 6.590463 7.123293 8.404080 8.217841 0.000000 4.290423 2.432770 6.184183 2.494705 9.909305 5.894194 1.463699 7.123038 7.531678 9.155940 8.936250 1.574676 0.000000 1.468699 2.482244 2.412561 3.513589 7.630516 3.608254 5.730840 3.689736 5.857885 6.109038 5.254484 4.626580 4.551301 0.000000 2.490543 1.482220 3.808718 2.763103 8.954417 4.586414 4.944098 5.166076 6.845478 7.584477 6.790405 4.369020 3.809260 1.539223 0.000000 3.859542 3.862576 5.700526 3.556292 7.925832 4.782307 3.035014 5.920138 5.864062 7.480417 7.695339 1.545591 2.588047 4.787906 4.869576 0.000000 5.656589 4.345338 6.891946 4.847306 10.262399 7.132555 3.043736 7.928136 8.392264 9.585691 9.385141 1.543978 2.545002 6.061078 5.745999 2.553127 0.000000 3.160212 1.410180 5.306146 1.251479 9.220269 4.856272 2.499888 6.148817 6.745900 8.344628 8.066585 2.546181 1.541676 3.309940 2.458246 3.108436 3.894133 0.000000 1.471591 3.873853 3.934496 3.198718 6.089414 1.450946 5.703601 3.108408 3.690125 5.226048 5.380550 5.107624 5.020059 2.493857 3.232782 4.552924 6.638151 3.759463 0.000000 2.381562 3.015279 1.478572 4.623407 7.830492 4.492815 6.296826 3.829802 6.555585 6.065554 4.809063 4.643218 4.945306 1.529660 2.567520 4.963574 5.873298 4.069932 3.712351 0.000000 2.940684 5.859323 3.901687 5.503687 3.672804 1.391234 7.533334 1.382622 2.299740 2.754506 3.594706 6.363610 6.817234 4.026146 5.306224 5.456438 7.736580 5.857721 2.533396 4.528520 0.000000 4.219463 7.080058 5.171114 6.469085 2.435945 2.252769 8.293518 2.462604 1.413785 2.442750 4.147823 7.196671 7.742663 5.403473 6.628122 6.068379 8.477185 6.908569 3.661276 5.866421 1.404132 0.000000 3.602527 6.072686 5.677238 4.847885 4.372039 1.421876 6.731970 3.596040 1.335626 4.565475 5.822447 6.235447 6.442609 4.936054 5.739811 5.084813 7.593018 5.561045 2.585611 5.839862 2.238412 2.189759 0.000000 5.350422 8.229236 5.643929 7.843077 1.259914 3.652205 9.569896 2.919648 2.628552 1.443817 3.700784 8.242584 8.947424 6.403515 7.758518 7.122642 9.429788 8.178109 4.988072 6.607215 2.494124 1.477650 3.643717 0.000000 4.380490 7.128877 3.603382 7.395908 3.561005 3.693809 9.310921 1.411272 4.148782 1.323230 1.392678 7.683562 8.368666 4.973024 6.487879 6.955050 8.916671 7.485772 4.494081 4.848447 2.347518 2.756240 4.520624 2.427154 0.000000 3.697612 2.637307 4.769604 3.716843 8.938363 5.518629 3.435209 6.036556 7.132710 7.926349 7.474425 1.109497 2.166539 3.955076 3.851513 2.170651 2.172828 2.665025 4.888961 3.706788 6.033189 6.993264 6.290749 7.948895 7.091799 0.000000 4.953709 2.534276 6.502799 3.237831 10.827587 6.784895 2.099420 7.812385 8.534853 9.919414 9.479664 2.166685 1.106300 4.916559 3.987025 3.509180 2.680072 2.144423 5.806483 5.149046 7.650116 8.657999 7.441742 9.823303 9.044607 2.471048 0.000000 2.128315 3.428018 2.540223 4.224617 7.567014 3.697635 6.688274 3.540622 5.925512 5.939418 4.978607 5.727067 5.576299 1.115070 2.158078 5.805583 7.173576 4.232191 2.628711 2.158835 3.993200 5.385701 5.065777 6.321801 4.768513 5.069166 5.929971 0.000000 2.779491 2.118194 4.587948 2.344763 9.018660 4.441063 4.918766 5.443023 6.656472 7.832980 7.270803 4.845205 4.048419 2.186426 1.104636 5.181246 6.266756 2.537954 2.996300 3.518159 5.365027 6.617882 5.454476 7.858932 6.821069 4.543301 4.345255 2.488487 0.000000 3.445393 2.070725 4.082441 3.703039 9.804454 5.560202 5.653706 5.846210 7.840942 8.268509 7.205255 5.073559 4.468925 2.192525 1.103112 5.775521 6.314864 3.273942 4.215606 2.813694 6.165132 7.529044 6.768820 8.579999 7.090881 4.452836 4.390293 2.528984 1.809630 0.000000 4.268211 4.620668 5.680670 4.574344 7.560465 5.046239 4.049289 5.838199 5.886721 7.137553 7.390695 2.186875 3.545166 5.236685 5.560515 1.104754 2.786544 4.082310 5.056965 5.151437 5.463212 5.955932 5.332288 6.826196 6.694505 2.518147 4.335882 6.237097 5.989297 6.427304 0.000000 2.910303 3.518690 5.054076 2.970099 7.154386 3.699475 3.399769 5.005894 4.933033 6.670447 6.945111 2.212639 2.859008 4.010760 4.242427 1.105234 3.526422 2.789634 3.469860 4.405768 4.460891 5.138568 4.068106 6.287832 6.125105 2.522854 3.858683 4.947213 4.456959 5.243796 1.781935 0.000000 4.679470 4.584716 6.741063 3.804058 8.339477 5.286660 2.743099 6.723856 6.107187 8.168222 8.600881 2.198528 2.867899 5.672998 5.620022 1.105644 2.818091 3.565503 5.124027 5.997765 6.083933 6.538169 5.321519 7.643521 7.757879 3.099624 3.838899 6.652333 5.768634 6.553575 1.778584 1.798627 0.000000 5.963994 5.064374 6.920393 5.638608 9.977338 7.313965 4.034019 7.887502 8.394680 9.333005 9.168173 2.191621 3.517883 6.456846 6.376684 2.758909 1.105440 4.720828 7.002975 6.080779 7.748982 8.394905 7.749010 9.208739 8.735941 2.556453 3.715513 7.562418 6.974883 6.958821 2.534065 3.781571 3.097448 0.000000 6.279182 4.955671 7.804558 5.017712 10.699995 7.550222 2.682241 8.615399 8.663656 10.226969 10.211729 2.182013 2.760303 6.788297 6.368641 2.849966 1.103719 4.232689 7.085328 6.776507 8.271041 8.916662 7.838189 9.933860 9.636780 3.087892 2.985020 7.883692 6.737039 6.991533 3.209905 3.864838 2.669992 1.795564 0.000000 6.135363 4.375272 7.122782 5.258941 11.120406 7.850788 3.459921 8.504616 9.279048 10.273364 9.848408 2.205385 2.816286 6.289387 5.820730 3.521648 1.106680 4.163986 7.213496 5.992664 8.440196 9.287520 8.433733 10.228767 9.504593 2.494986 2.489651 7.394798 6.421447 6.209153 3.779458 4.385641 3.858880 1.789375 1.789114 0.000000 2.123609 3.742750 4.863644 2.426339 6.750891 2.097223 4.983005 4.162299 4.005332 6.161172 6.462697 4.853133 4.526576 3.077180 3.322892 4.291395 6.368005 3.272848 1.104157 4.393500 3.411465 4.326213 2.714147 5.747695 5.527253 4.854988 5.378675 3.356633 2.832936 4.368814 4.983294 3.242446 4.667337 6.854667 6.663460 6.971001 0.000000 2.113820 4.269531 3.986060 3.785321 6.436671 2.117261 6.505612 3.240999 4.239638 5.394759 5.336592 6.000206 5.776490 2.534242 3.264162 5.593444 7.541403 4.376468 1.111930 3.862305 2.911043 4.081794 3.242296 5.303870 4.578080 5.688637 6.450867 2.192783 2.906938 4.066476 6.108895 4.531606 6.185125 7.946523 8.023825 8.023239 1.816937 0.000000 3.357439 3.253802 2.125930 5.185067 8.835187 5.504110 6.779276 4.759024 7.614322 6.959278 5.450139 5.214981 5.373573 2.175687 2.745226 5.781845 6.325647 4.530449 4.604671 1.106795 5.547376 6.904928 6.869665 7.601589 5.690928 4.225971 5.359180 2.567771 3.769972 2.536251 6.007882 5.319455 6.808365 6.588479 7.262834 6.255686 5.223852 4.592143 0.000000 2.535220 2.786248 2.141455 4.449957 7.918998 4.674723 5.655011 4.221446 6.604439 6.317811 5.260755 3.730218 4.275329 2.163558 2.907827 4.125035 4.866265 3.703876 4.001233 1.105588 4.767117 6.001620 5.898081 6.754642 5.206055 2.728323 4.486545 3.069878 3.889277 3.289703 4.232055 3.749172 5.199617 5.006408 5.813439 5.009566 4.539769 4.422383 1.809588 0.000000 5.942118 4.060595 8.138254 3.217950 11.297367 7.177087 1.023626 8.818046 8.613625 10.814179 10.805040 3.410190 2.104706 6.238502 5.241910 4.051036 3.796388 2.928742 6.292425 6.884270 8.303323 9.102979 7.444353 10.420166 10.116444 4.225343 2.337789 7.135840 5.110462 5.834341 5.067170 4.350653 3.743445 4.848141 3.370910 3.990203 5.501777 6.988025 7.255615 6.323288 0.000000 5.074786 4.056037 7.504494 2.666977 9.799700 5.912618 1.024928 7.717490 7.102739 9.527598 9.798772 2.891459 2.095908 5.745186 5.106879 2.863650 3.605643 2.692750 5.275005 6.455010 7.041672 7.686652 5.998912 9.002371 8.968995 3.830941 2.979042 6.642440 4.940890 5.950860 3.909969 3.050465 2.357916 4.450836 3.198666 4.231597 4.463403 6.130746 7.064873 5.869014 1.693510 0.000000 4.017990 6.089974 6.422484 4.491083 5.295186 2.197157 6.277329 4.592966 2.163687 5.649857 6.869267 6.186254 6.205432 5.324769 5.860154 5.034293 7.516944 5.364735 2.901311 6.373531 3.274582 3.251438 1.087840 4.676989 5.590359 6.409394 7.240188 5.518238 5.422840 6.920854 5.444789 4.063458 5.072318 7.778883 7.621543 8.375201 2.591726 3.579139 7.366386 6.378356 6.917148 5.451998 0.000000 2.462052 5.058634 1.837290 5.580422 5.173712 2.840244 7.607092 1.040445 4.417993 3.331595 2.558476 6.045407 6.545998 2.850465 4.377369 5.600061 7.382942 5.559857 2.974538 2.817391 2.133778 3.389280 4.137888 3.922652 2.133617 5.373982 7.130592 2.768858 4.804875 4.972433 5.570068 4.736830 6.502700 7.388584 8.145176 7.854598 4.044004 3.078110 3.723660 3.295147 8.338499 7.390280 5.023943 0.000000 3.540212 4.946490 0.988511 6.335398 6.945374 4.923285 7.828681 3.258591 6.527682 4.918981 3.287756 5.803007 6.514674 3.259719 4.570193 5.829192 6.856837 5.835419 4.712404 2.045665 4.362643 5.497364 6.210950 5.785555 3.712231 4.835255 6.796134 3.514239 5.426609 4.809953 5.634684 5.318683 6.904168 6.740410 7.826436 7.071155 5.619970 4.882410 2.560067 2.314936 8.550268 7.904418 6.999853 2.367979 0.000000 6.007629 8.472167 4.295897 9.121153 4.744194 5.704536 10.949435 3.266835 6.111208 2.502325 1.018377 9.082901 9.873169 6.265946 7.800540 8.519369 10.188731 9.050240 6.344649 5.754510 4.386588 4.698064 6.564658 3.944192 2.045978 8.339144 10.417462 5.980477 8.288505 8.192884 8.131276 7.808056 9.410489 9.897154 11.021457 10.661629 7.418257 6.301078 6.348633 6.164355 11.756591 10.716618 7.636205 3.564793 4.086454 0.000000 4.819787 7.088690 2.834290 7.922640 5.593113 5.008224 9.921415 2.568332 6.055440 3.250313 1.018947 8.157283 8.762318 4.781952 6.283482 7.805783 9.358316 7.814610 5.275964 4.290060 3.924581 4.732187 6.148200 4.513109 2.104044 7.341293 9.217861 4.395152 6.802195 6.571381 7.598094 7.044887 8.759638 9.223060 10.224826 9.725618 6.375278 5.089226 4.782228 4.903961 10.644955 9.770748 7.141633 2.426674 2.867860 1.757348 0.000000 C14H22N6O5 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 0 332.1869999999998 AuxInfo=1/0/N:16,17,20,15,23,19,12,14,13,22,21,24,18,25,7,11,9,8,10,6,3,5,4,2,1/E:(1,2)/CRV:5.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,22.1,23.1/rA:47OOOO1O1NNNN2N2NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s1;s2s14;s12;s12;s2s4s13;s1s6;s3s14;s6s8;s9s21;s6s9;s5s10s22;s8s10s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s7;s7;s23;s8;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3474798 0.1204779 0.1082300 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= 18915 NPrTT= 96732 LenC2= 15975 LenP2D= 49056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.50D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1249.20480144692 -1248.23817717009 0.966624276825 -1249.23369145440 -0.995514284312 -1249.63479798968 -0.401106535272 -1249.67790396316 -0.043105973481 -1249.75365258217 -0.075748619013 -1249.75763623130 -0.003983649130 -1249.75835566888 -0.000719437578 -1249.75848414830 -0.000128479427 -1249.75849939386 -0.000015245559 -1249.75866503881 -0.000165644948 -1249.75865198612 0.000013052693 -1249.75866655351 -0.000014567395 -1249.75866692594 -0.000000372430 -1249.75866703520 -0.000000109261 -1249.75866705439 -0.000000019189 -1249.75866705572 -0.000000001325 -1249.75866705577 -0.000000000054 -1249.75866705577 0.000000000000 -1249.75866706 19 1.244128521703e+03 -7.612252353764e+03 2.772499807116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953403067. IVT= 283732 IEndB= 283732 NGot= 2818572288 MDV= 1878005262 LenX= 1878005262 LenY= 1877918385 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= 43365 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133224. 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= 43365 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= 1.88D-14 1.00D-09 XBig12= 3.89D+02 1.11D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.77D+02 3.27D+00. 141 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.98D-01 5.66D-02. 141 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.29D-04 2.21D-03. 97 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 9.19D-08 2.98D-05. 13 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 7.22D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.60D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-15 Solved reduced A of dimension 676 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.060 -8.381 227.793 24.180 11.409 166.595 390.757 -55.450 454.059 61.957 29.605 285.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5222.500S Wed Aug 9 22:10:09 2017 -18.83409 -18.82164 -18.81214 -18.78853 -18.70019 -14.07467 -14.04994 -14.02365 -13.99214 -13.99108 -13.96932 -10.04893 -10.02002 -10.01695 -10.00668 -9.99586 -9.99369 -9.98526 -9.97298 -9.96196 -9.95929 -9.92015 -9.91972 -9.88651 -9.88436 -1.03403 -0.99699 -0.97943 -0.95928 -0.95342 -0.92213 -0.90188 -0.83991 -0.82846 -0.82608 -0.79368 -0.75948 -0.72595 -0.69888 -0.68694 -0.66045 -0.63924 -0.61907 -0.59572 -0.59069 -0.58531 -0.56149 -0.53781 -0.52460 -0.51887 -0.51299 -0.50819 -0.49872 -0.48702 -0.48390 -0.46947 -0.46415 -0.45514 -0.44598 -0.43939 -0.43396 -0.42541 -0.41634 -0.41365 -0.40627 -0.40389 -0.39665 -0.39316 -0.38889 -0.38603 -0.36529 -0.36353 -0.35039 -0.34275 -0.33666 -0.32881 -0.32075 -0.31812 -0.31645 -0.30636 -0.29856 -0.29676 -0.28686 -0.28340 -0.27862 -0.26317 -0.25601 -0.24245 -0.21511 -0.20553 -0.20383 -0.20036 -0.18348 -0.16636 -0.07220 -0.03917 -0.03147 -0.01591 -0.00187 0.00343 0.03388 0.03764 0.04803 0.05295 0.06380 0.07483 0.07773 0.08982 0.09159 0.09344 0.09589 0.09848 0.10552 0.11081 0.11261 0.11368 0.11669 0.11907 0.12511 0.13332 0.14244 0.14429 0.14926 0.15530 0.15813 0.16273 0.17121 0.17276 0.17479 0.17958 0.18562 0.19107 0.19209 0.19867 0.20606 0.20839 0.22156 0.23178 0.23300 0.23795 0.24176 0.24572 0.25723 0.25832 0.26571 0.27000 0.27769 0.28350 0.28747 0.28783 0.29629 0.29789 0.30545 0.31379 0.31716 0.32072 0.32749 0.33283 0.33502 0.34311 0.34461 0.35159 0.35874 0.36497 0.36633 0.38170 0.38703 0.38922 0.39161 0.40343 0.40623 0.41701 0.42454 0.43066 0.43461 0.43970 0.45475 0.45625 0.46042 0.47204 0.47724 0.48614 0.49385 0.50103 0.50936 0.52233 0.52787 0.53245 0.54581 0.55665 0.56849 0.56959 0.59157 0.59866 0.61497 0.62086 0.64137 0.64574 0.65215 0.67845 0.69167 0.69723 0.70908 0.71081 0.71807 0.73673 0.76408 0.78138 0.78934 0.80240 0.80597 0.81272 0.82233 0.82940 0.83677 0.83903 0.84822 0.86903 0.87417 0.88513 0.90187 0.90549 0.91213 0.91835 0.92661 0.93482 0.95069 0.95895 0.96893 0.97250 0.98294 0.99024 1.00237 1.01152 1.02509 1.04374 1.05395 1.06257 1.07168 1.07687 1.08713 1.09026 1.10092 1.12352 1.13884 1.14594 1.16417 1.18037 1.19177 1.19956 1.22157 1.23877 1.25682 1.27471 1.29235 1.31616 1.32830 1.35204 1.38109 1.40957 1.42960 1.44386 1.46015 1.52796 1.62159 1.70849 1.73586 1.75629 1.81708 22.34002 22.38762 22.40790 22.42735 22.47766 22.49997 22.54174 22.54849 22.57107 22.57533 22.62599 22.64224 22.66433 22.70682 31.44982 31.46992 31.47478 31.50878 31.54951 31.56404 41.43678 41.47366 41.52503 41.54265 41.60602 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 O O N N N N N N 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 -0.285318 -0.259258 -0.504815 -0.252143 -0.217079 -0.177841 -0.575619 -0.455520 -0.035709 -0.055761 -0.632848 -0.025270 -0.214803 0.025991 -0.374979 -0.729380 -0.703648 0.245558 -0.281651 -0.325751 0.341533 -0.124880 -0.245424 0.010147 0.130441 0.199217 0.245712 0.216049 0.253241 0.238819 0.220551 0.245163 0.217931 0.212339 0.250594 0.200613 0.266720 0.216326 0.209164 0.241548 0.280494 0.288872 0.268933 0.418496 0.379281 0.343940 0.310026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N N N C C C C C C C C C C C C C C -0.285318 -0.259258 -0.125535 -0.252143 -0.217079 -0.177841 -0.006253 -0.037025 -0.035709 -0.055761 0.021118 0.173947 0.030909 0.242040 0.117081 -0.045735 -0.040103 0.245558 0.201395 0.124961 0.341533 -0.124880 0.023509 0.010147 0.130441 0.00000 -4.39325224e+00 4.50606660e+00 -9.87187978e-01 2.40059555e+02 -8.38084040e+00 2.27792668e+02 2.41795503e+01 1.14088878e+01 1.66595224e+02 -7.8181 -5.6994 -0.0007 -0.0007 -0.0004 1.7838 7.0458 13.1564 30.7317 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 3.6802 12.6215 30.5865 43.5090 55.7842 64.5643 83.2064 86.9103 104.2224 122.6117 132.8457 142.1570 163.1444 177.8082 180.2985 194.5684 200.7545 220.9388 226.1058 240.8313 255.3351 262.3347 277.6996 293.0838 308.7174 318.9017 327.6201 331.0918 344.3768 368.2819 383.7056 390.9977 412.6745 427.5725 468.0353 488.5785 512.7640 555.5916 572.3475 600.2272 613.7711 622.3720 645.4838 652.3837 654.2823 665.4092 696.0464 707.4997 739.3819 745.6793 782.5692 791.1841 798.1305 822.4208 844.8812 853.8758 871.6444 916.6978 921.9618 936.9714 937.1999 960.1631 966.0928 989.8263 1009.5349 1016.5262 1021.5109 1044.7343 1050.6323 1074.1443 1081.3894 1091.5511 1103.7738 1146.6229 1151.5928 1162.5672 1191.0825 1195.7095 1199.1838 1212.1429 1229.9157 1241.2860 1253.7898 1263.5925 1280.7051 1288.0256 1314.1778 1321.5368 1325.0708 1339.2680 1351.1779 1357.9515 1365.9881 1374.0648 1386.2190 1391.8119 1397.4247 1402.8752 1436.5644 1450.9105 1460.0021 1462.7245 1470.5534 1483.4198 1486.4646 1488.6431 1536.1864 1548.9153 1602.9886 1625.0855 1634.7402 1643.7610 1651.0265 2934.4809 2940.6761 2974.9797 2979.4285 2985.0063 2996.0110 3023.6105 3026.2514 3059.5039 3067.5505 3067.8325 3076.1908 3077.6093 3092.8675 3095.3549 3216.6635 3231.7313 3469.7734 3527.3712 3590.0756 3598.5213 3681.2251 3.4997 5.4045 4.5877 5.6785 4.6452 3.8470 5.6826 5.5281 5.9458 4.0983 5.8145 4.1841 3.8390 1.4909 2.1603 2.8770 1.4845 3.4009 4.0294 1.1933 3.9822 3.7234 3.2109 3.3451 4.4004 2.6670 4.3600 3.2055 2.0252 2.9056 2.4761 1.2416 3.3707 2.8689 7.3957 5.2198 3.4256 1.2120 3.2085 6.1593 2.4055 3.6085 4.7596 3.7012 5.1412 2.7847 8.4843 5.1469 4.6282 1.7909 4.9613 3.2558 2.9865 3.2934 3.5462 1.9258 3.1590 1.4225 1.6410 5.7963 2.3938 1.5546 4.8257 4.2015 2.3976 3.0095 2.2480 1.6227 3.9043 2.7791 1.6534 3.2370 1.7096 2.2208 1.9522 2.1527 2.0852 1.8622 2.2650 1.3118 1.1123 1.3231 1.1722 2.7775 1.7522 1.5190 1.3922 1.4014 1.4726 3.4780 2.0243 1.3734 1.3649 1.2117 1.4834 1.2314 5.9183 1.5205 3.1211 1.1026 1.0814 1.0477 1.0514 1.0545 1.1456 1.0547 4.3363 2.9395 1.3357 9.9591 9.2705 3.9747 1.0908 1.0822 1.0659 1.0413 1.0391 1.0739 1.0573 1.0592 1.0842 1.0979 1.1066 1.0999 1.0990 1.0998 1.0994 1.1070 1.0853 1.0983 1.0454 1.0451 1.0972 1.0667 1.1037 0.0000 0.0005 0.0025 0.0063 0.0085 0.0094 0.0232 0.0246 0.0381 0.0363 0.0605 0.0498 0.0602 0.0278 0.0414 0.0642 0.0352 0.0978 0.1214 0.0408 0.1530 0.1510 0.1459 0.1693 0.2471 0.1598 0.2757 0.2070 0.1415 0.2322 0.2148 0.1118 0.3382 0.3090 0.9545 0.7341 0.5307 0.2204 0.6193 1.3074 0.5339 0.8235 1.1684 0.9281 1.2967 0.7265 2.4218 1.5179 1.4907 0.5867 1.7902 1.2008 1.1209 1.3124 1.4914 0.8273 1.4141 0.7043 0.8218 2.9981 1.2388 0.8444 2.6537 2.4253 1.4397 1.8323 1.3821 1.0435 2.5392 1.8892 1.1392 2.2724 1.2272 1.7203 1.5254 1.7143 1.7429 1.5687 1.9191 1.1356 0.9913 1.2011 1.0857 2.6128 1.6933 1.4847 1.4167 1.4420 1.5234 3.6754 2.1774 1.4921 1.5005 1.3479 1.6795 1.4054 6.8094 1.7631 3.7950 1.3676 1.3581 1.3208 1.3396 1.3672 1.4914 1.3771 6.0292 4.1551 2.0221 15.4961 14.5966 6.3275 1.7520 5.4908 5.4307 5.4300 5.4346 5.6377 5.5918 5.7054 5.8499 6.0552 6.1352 6.0992 6.1274 6.1377 6.1961 6.2490 6.6160 6.7585 7.4157 7.6614 8.3318 8.1381 8.8118 0.7951 2.8798 2.2557 3.4309 2.1526 0.7471 3.6569 5.9208 1.0114 1.6716 3.3307 0.1213 2.2843 36.3537 6.4376 3.6214 6.6847 2.3501 4.8600 7.2101 3.3448 26.2376 7.1453 4.5105 3.7868 35.6904 4.1820 4.2536 100.2258 14.8356 2.0636 163.7302 14.7760 0.1728 3.8654 0.7562 4.7595 226.5323 6.9841 5.0523 60.6059 4.5230 3.1187 90.0289 26.4709 96.0908 17.8385 26.8492 47.2322 39.9539 3.6314 4.0971 39.5691 16.8676 7.9483 73.9379 16.4045 7.5853 4.1800 9.0728 35.2043 11.4090 53.7631 144.4611 45.6837 102.4444 15.4672 32.6122 26.4837 66.5667 22.1918 179.9543 43.4547 42.2115 4.3608 21.1073 13.1803 19.8022 4.1490 26.0371 10.0093 21.9246 12.1204 3.5794 4.8947 2.8368 5.1634 63.7877 0.7682 52.5232 75.4911 23.0498 8.1180 16.7720 40.3462 28.7642 65.4597 10.7581 23.4699 30.3465 1.1681 5.7182 1.4565 7.6744 26.1338 13.6352 326.9350 67.8314 84.8476 449.3435 151.3552 340.0883 46.6988 26.1362 57.4607 43.0862 19.1217 20.2373 59.1688 38.3915 10.1526 6.3637 17.9638 45.5710 21.0995 37.4020 27.3400 11.5566 743.0972 0.0757 2.8340 61.7549 5.8111 24.1351 42.9613 8 8 8 8 8 7 7 7 7 7 7 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 0.01 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.05 0.06 0.02 -0.03 0.00 0.04 0.00 -0.07 0.02 0.00 -0.03 0.09 -0.09 0.01 0.00 -0.02 0.02 0.05 0.01 -0.08 0.01 -0.01 0.00 -0.02 -0.03 0.06 -0.11 0.13 0.02 -0.03 -0.02 -0.03 0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 0.24 0.15 -0.16 0.08 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.05 0.04 0.02 -0.01 -0.02 0.03 0.00 -0.05 0.04 0.01 -0.07 0.03 0.00 -0.04 0.00 -0.02 0.02 -0.23 0.19 0.00 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