Gaussian 09 GINC-KIMIK2122 CBGUSER 000030299 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30259.inp" -scrdir="/scratch/" chk=000030299.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 000030299 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 9 16 10 4 7 8 9 21 22 6 11 12 23 10 24 25 14 26 27 15 28 29 30 31 13 32 33 34 35 36 37 17 18 38 39 40 41 42 43 19 20 19 44 20 45 46 47 1.4269 1.361 1.2286 1.4554 1.4649 1.465 1.5204 1.0956 1.0984 1.5389 1.5303 1.5309 1.0972 1.5231 1.0964 1.0963 1.5193 1.093 1.0972 1.5193 1.0948 1.0974 1.0929 1.0983 1.4906 1.0936 1.0957 1.0956 1.0951 1.095 1.0953 1.3771 1.3772 1.0961 1.0955 1.0942 1.0961 1.0955 1.0943 1.3949 1.3948 1.3949 1.0851 1.3949 1.0857 1.0859 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 7 3 3 3 9 9 21 6 6 6 11 11 12 5 5 5 10 10 24 3 3 3 14 14 26 3 3 3 15 15 28 1 1 1 4 4 30 2 2 6 5 5 5 32 32 33 5 5 5 35 35 36 10 10 17 7 7 7 38 38 39 8 8 8 41 41 42 1 1 19 13 13 19 13 13 20 16 16 17 16 16 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 7 8 8 9 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 4 30 31 30 31 31 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 19 44 44 20 45 45 17 46 46 18 47 47 117.0712 110.7217 110.7127 110.1759 110.6689 112.0234 112.0166 105.8389 109.7671 106.2557 110.0194 111.4228 109.1295 109.6919 108.2241 108.2775 113.3569 108.2688 109.7781 109.5273 107.6269 108.1675 111.1854 111.3427 112.0718 104.1832 109.9695 107.7506 111.1847 110.6072 111.9085 105.6593 109.5781 107.656 108.7403 105.5696 111.6271 112.4428 108.4618 110.0137 122.3376 119.048 118.6055 112.2771 110.4695 111.2625 106.9018 108.032 107.6845 110.5861 110.8534 111.3135 107.833 108.0349 108.0903 118.6658 118.7327 122.6015 109.5806 111.7943 112.5024 107.261 106.4302 109.0017 109.4611 111.8668 112.528 107.2131 106.3774 109.1134 120.0113 119.9879 120.0008 118.6996 122.7635 118.5312 118.6989 122.1015 119.1987 120.0001 122.4142 117.5693 119.9991 120.3251 119.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 21 21 21 22 22 22 11 11 11 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 5 5 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 2 2 6 6 10 10 18 18 10 10 17 17 1 1 20 20 1 1 19 19 13 13 44 44 13 13 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 16 16 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 30 31 19 20 9 21 22 9 21 22 14 26 27 14 26 27 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 13 2 13 2 13 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 17 46 17 46 18 47 18 47 16 46 16 46 16 47 16 47 -150.9199 88.2149 -31.3006 -29.9994 150.0888 59.2735 177.1306 -63.5765 -178.2276 -60.3705 58.9224 -177.1948 -61.5001 59.2736 59.9941 175.6887 -63.5376 57.1828 174.2478 -65.7204 179.9993 -62.9357 57.0961 179.2561 -64.2058 57.6834 57.6804 174.2185 -63.8923 -56.5965 59.9416 -178.1692 57.8304 -63.9035 178.2156 179.7146 57.9807 -59.9002 -60.7687 177.4974 59.6165 -63.7576 177.0151 57.4649 173.3351 54.1078 -65.4424 55.3965 -63.8309 176.6189 58.8772 178.4244 -61.2244 -179.0492 -59.5019 60.8492 -61.1438 58.4035 178.7546 30.9169 -147.9884 151.9445 -26.9609 -90.6809 90.4138 166.8908 48.1132 -74.9254 46.8544 -71.9232 165.0382 -68.3855 172.8369 49.7983 166.4452 47.7599 -75.4998 46.4014 -72.2839 164.4564 -69.3215 171.9933 48.7336 151.0594 -28.9748 -29.9985 149.9673 179.9694 -0.9121 0.005 179.1235 -179.9694 -0.3202 -0.005 179.6442 -179.906 -1.4138 0.0057 178.498 179.906 0.0062 -0.0057 -179.9056 -0.0053 -178.5694 -179.1615 2.2743 0.0053 179.9058 -179.6543 0.2463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 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= 15225 NPrTT= 75967 LenC2= 11863 LenP2D= 36573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.40D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00211 0.00296 0.00358 0.00367 0.00474 0.00514 0.00540 0.00720 0.00802 0.00867 0.01084 0.01887 0.01971 0.02149 0.02160 0.02190 0.02192 0.02239 0.02277 0.02297 0.02338 0.02411 0.03432 0.03566 0.03953 0.04265 0.04491 0.04696 0.04785 0.05001 0.05358 0.05451 0.05536 0.05548 0.05558 0.05576 0.05585 0.05595 0.05634 0.05648 0.05695 0.05717 0.05751 0.05815 0.09040 0.09463 0.09549 0.09689 0.11105 0.12231 0.12365 0.12963 0.13008 0.13268 0.15234 0.15852 0.15935 0.15994 0.16000 0.16000 0.16003 0.16004 0.16009 0.16016 0.16025 0.16026 0.16053 0.16059 0.16083 0.16162 0.16796 0.17195 0.18551 0.20079 0.21236 0.21775 0.21983 0.22344 0.22666 0.23626 0.24026 0.24420 0.24931 0.25540 0.26551 0.27515 0.28881 0.29493 0.29681 0.30115 0.30508 0.30829 0.31187 0.31320 0.33048 0.33884 0.33902 0.33919 0.34001 0.34041 0.34099 0.34118 0.34139 0.34153 0.34173 0.34184 0.34192 0.34203 0.34227 0.34261 0.34277 0.34304 0.34332 0.34368 0.34517 0.34591 0.34727 0.35183 0.35295 0.35359 0.35478 0.35758 0.36745 0.38386 0.39758 0.41277 0.42674 0.44045 0.46145 0.46520 0.49002 0.49593 0.54116 0.88375 RFO step: Lambda=-1.11095644D-08. 1 2 3 0.00157737 0.00000140 0.00000000 0.00000082 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.79467 2.63550 2.39934 2.80344 2.81458 2.81161 2.89894 2.08590 2.10614 2.92332 2.92345 2.92186 2.09292 2.90281 2.09676 2.10067 2.91104 2.09096 2.11550 2.91077 2.08796 2.11492 2.09530 2.09179 2.83024 2.08486 2.08976 2.09425 2.09163 2.08945 2.09351 2.68263 2.69550 2.08997 2.08618 2.08792 2.09003 2.08604 2.08871 2.68246 2.68642 2.66377 2.06912 2.64524 2.06903 2.06656 2.06773 2.06526 1.96517 1.97992 1.97993 1.91748 1.91682 1.96629 1.89314 1.90581 1.86232 1.94045 1.92462 1.87614 1.93850 1.87927 1.90287 1.99778 1.91367 1.91626 1.91217 1.87160 1.84590 1.97351 1.87968 1.94131 1.89444 1.91681 1.85317 1.96899 1.87936 1.94274 1.89392 1.91715 1.85724 1.86064 1.91321 1.92430 1.93946 1.92451 1.90163 2.10906 2.10010 2.07380 1.93532 1.93306 1.93459 1.88304 1.89597 1.88003 1.94660 1.93433 1.93795 1.88217 1.88276 1.87733 2.14950 2.06968 2.06397 1.92707 1.92341 1.95342 1.89851 1.87716 1.88255 1.92810 1.92214 1.95274 1.89800 1.87679 1.88438 2.17203 2.01587 2.09528 2.11777 2.09861 2.06679 2.11447 2.05666 2.11206 2.08366 2.11189 2.08764 2.09121 2.06865 2.12332 -3.14010 1.04229 -1.05108 -0.00852 3.13394 1.53769 -2.66456 -0.59129 -2.46698 -0.38605 1.68722 -2.68615 -0.59316 1.43070 1.31853 -2.87167 -0.84781 1.29923 -2.89459 -0.86524 -2.71283 -0.62346 1.40589 -3.07076 -0.98692 1.12355 1.11705 -3.08230 -0.97183 -0.90615 1.17769 -2.99503 1.23443 -0.92227 -2.94313 -2.89070 1.23578 -0.78508 -0.81832 -2.97503 1.28730 -1.02787 -3.11792 1.07946 3.10520 1.01514 -1.07066 1.02299 -1.06707 3.13032 1.03073 3.12800 -1.06975 -3.09327 -0.99600 1.08944 -1.02524 1.07203 -3.12572 0.16207 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0.00009 0.00010 0.00009 0.00008 0.00008 0.00007 -0.00046 -0.00039 -0.00050 -0.00042 -0.00049 -0.00041 0.00007 0.00007 0.00008 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00019 -0.00019 -0.00021 -0.00012 -0.00012 -0.00014 -0.00017 -0.00016 -0.00019 -0.00015 -0.00011 -0.00023 -0.00019 0.00004 0.00011 0.00001 0.00007 0.00000 -0.00006 0.00003 -0.00002 0.00005 0.00004 -0.00004 -0.00004 0.00000 -0.00003 0.00008 0.00005 -0.00001 0.00000 -0.00007 -0.00006 -0.00008 -0.00005 -0.00002 0.00001 -0.00006 0.00004 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00009 0.00001 -0.00015 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00016 -0.00002 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0.00012 0.00013 0.00016 0.00018 0.00019 -0.00002 0.00000 -0.00002 0.00017 0.00019 0.00017 0.00012 0.00013 0.00011 -0.00115 -0.00107 -0.00115 -0.00107 -0.00115 -0.00107 0.00027 0.00023 0.00030 0.00015 0.00012 0.00018 0.00013 0.00009 0.00016 -0.00017 -0.00015 -0.00018 -0.00011 -0.00010 -0.00013 -0.00013 -0.00011 -0.00014 -0.00060 -0.00042 -0.00068 -0.00050 0.00025 0.00028 0.00007 0.00010 -0.00017 -0.00015 0.00000 0.00003 0.00000 0.00007 -0.00002 0.00005 0.00007 0.00005 0.00009 0.00007 -0.00006 -0.00013 -0.00009 -0.00016 -0.00008 -0.00006 -0.00011 -0.00009 2.79461 2.63553 2.39933 2.80342 2.81459 2.81164 2.89893 2.08588 2.10616 2.92333 2.92342 2.92188 2.09295 2.90283 2.09678 2.10065 2.91106 2.09097 2.11547 2.91075 2.08798 2.11492 2.09533 2.09178 2.83023 2.08485 2.08976 2.09425 2.09162 2.08944 2.09350 2.68269 2.69549 2.08997 2.08618 2.08792 2.09003 2.08604 2.08870 2.68249 2.68639 2.66373 2.06911 2.64526 2.06904 2.06656 2.06773 2.06528 1.96526 1.97993 1.97978 1.91751 1.91679 1.96630 1.89312 1.90579 1.86234 1.94060 1.92460 1.87606 1.93850 1.87924 1.90284 1.99781 1.91376 1.91616 1.91199 1.87174 1.84591 1.97343 1.87978 1.94126 1.89450 1.91678 1.85318 1.96907 1.87927 1.94270 1.89394 1.91718 1.85722 1.86063 1.91324 1.92433 1.93941 1.92451 1.90162 2.10909 2.10010 2.07377 1.93530 1.93303 1.93465 1.88306 1.89597 1.88000 1.94661 1.93432 1.93792 1.88218 1.88278 1.87733 2.14952 2.06968 2.06395 1.92711 1.92338 1.95337 1.89853 1.87720 1.88254 1.92807 1.92216 1.95278 1.89799 1.87678 1.88438 2.17200 2.01587 2.09531 2.11777 2.09856 2.06684 2.11450 2.05662 2.11206 2.08365 2.11182 2.08771 2.09118 2.06868 2.12333 -3.14033 1.04210 -1.05130 -0.00887 3.13361 1.53724 -2.66502 -0.59175 -2.46755 -0.38663 1.68664 -2.68578 -0.59269 1.43121 1.31894 -2.87116 -0.84726 1.29932 -2.89449 -0.86523 -2.71274 -0.62336 1.40590 -3.07119 -0.98735 1.12308 1.11663 -3.08271 -0.97228 -0.90657 1.17727 -2.99548 1.23463 -0.92193 -2.94280 -2.89040 1.23622 -0.78465 -0.81813 -2.97469 1.28763 -1.02768 -3.11772 1.07968 3.10530 1.01526 -1.07052 1.02315 -1.06689 3.13051 1.03071 3.12800 -1.06977 -3.09310 -0.99581 1.08960 -1.02513 1.07216 -3.12561 0.16092 -3.00344 2.31842 -0.84593 -1.96926 1.14957 3.11837 1.02058 -1.07423 1.03374 -1.06405 3.12433 -0.98527 -3.08307 1.10531 3.12736 1.03040 -1.06551 1.04646 -1.05049 3.13678 -0.97730 -3.07425 1.11302 3.09731 -0.03527 -0.02164 3.12897 -3.13243 0.00390 0.00018 3.13651 3.13674 -0.00440 0.00372 -3.13743 -3.13673 0.00572 0.00393 -3.13680 3.14061 -0.00189 -0.00014 3.14054 -0.00395 3.13679 -3.14038 0.00036 -0.00374 3.13879 3.13739 -0.00327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006369 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 9 16 10 4 7 8 9 21 22 6 11 12 23 10 24 25 14 26 27 15 28 29 30 31 13 32 33 34 35 36 37 17 18 38 39 40 41 42 43 19 20 19 44 20 45 46 47 1.4789 1.3946 1.2697 1.4835 1.4894 1.4878 1.5341 1.1038 1.1145 1.547 1.547 1.5462 1.1075 1.5361 1.1096 1.1116 1.5405 1.1065 1.1195 1.5403 1.1049 1.1192 1.1088 1.1069 1.4977 1.1033 1.1059 1.1082 1.1068 1.1057 1.1078 1.4196 1.4264 1.106 1.104 1.1049 1.106 1.1039 1.1053 1.4195 1.4216 1.4096 1.0949 1.3998 1.0949 1.0936 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 4 4 7 3 3 3 9 9 21 6 6 6 11 11 12 5 5 5 10 10 24 3 3 3 14 14 26 3 3 3 15 15 28 1 1 1 4 4 30 2 2 6 5 5 5 32 32 33 5 5 5 35 35 36 10 10 17 7 7 7 38 38 39 8 8 8 41 41 42 1 1 19 13 13 19 13 13 20 16 16 17 16 16 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 7 8 8 9 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 4 30 31 30 31 31 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 19 44 44 20 45 45 17 46 46 18 47 47 118.3306 112.596 113.441 113.4415 109.8634 109.8254 112.6604 108.4687 109.1948 106.7029 111.1793 110.2725 107.4949 111.0676 107.674 109.0265 114.4645 109.6453 109.7934 109.5594 107.2348 105.7623 113.0735 107.6978 111.2288 108.5435 109.825 106.1789 112.8149 107.6794 111.3106 108.5134 109.8443 106.4118 106.6069 109.6187 110.2542 111.1228 110.2662 108.9551 120.8403 120.3267 118.82 110.8854 110.7564 110.8437 107.8904 108.6309 107.7177 111.5321 110.8288 111.0363 107.8404 107.8742 107.5631 123.1575 118.5841 118.2566 110.4131 110.2033 111.9226 108.7766 107.5535 107.8621 110.4721 110.1304 111.8839 108.7473 107.5324 107.9672 124.4481 115.501 120.0509 121.3392 120.2415 118.4186 121.1503 117.8377 121.0119 119.3848 121.0024 119.6127 119.8175 118.5251 121.6574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 16 9 9 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 21 21 21 22 22 22 11 11 11 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 5 5 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 2 2 6 6 10 10 18 18 10 10 17 17 1 1 20 20 1 1 19 19 13 13 44 44 13 13 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 9 9 9 16 16 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 30 31 19 20 9 21 22 9 21 22 14 26 27 14 26 27 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 13 2 13 2 13 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 19 44 19 44 20 45 20 45 17 46 17 46 18 47 18 47 16 46 16 46 16 47 16 -179.9143 59.7185 -60.2224 -0.4881 179.5616 88.1034 -152.6681 -33.8786 -141.3475 -22.1189 96.6705 -153.9051 -33.9857 81.9732 75.5459 -164.5346 -48.5757 74.4402 -165.8479 -49.5748 -155.4337 -35.7218 80.5513 -175.9414 -56.5462 64.3745 64.0023 -176.6026 -55.6819 -51.9184 67.4768 -171.6025 70.7274 -52.8425 -168.629 -165.6251 70.805 -44.9815 -46.8865 -170.4564 73.7571 -58.8924 -178.6437 61.8487 177.9147 58.1634 -61.3441 58.6128 -61.1385 179.354 59.0566 179.2213 -61.2919 -177.2312 -57.0665 62.4202 -58.7422 61.4225 -179.0907 9.2857 -172.0228 132.9017 -48.4069 -112.7646 65.9268 178.6543 58.4613 -61.566 59.2205 -60.9725 179.0002 -56.4594 -176.6524 63.3203 179.194 59.0466 -61.0387 59.9644 -60.183 179.7317 -55.9875 -176.1349 63.7798 177.4974 -1.9966 -1.2009 179.3051 -179.4894 0.2073 0.0061 179.7028 179.7318 -0.2439 0.2128 -179.7629 -179.7219 0.324 0.2263 -179.7278 179.9396 -0.1114 -0.013 179.9359 -0.2228 179.7319 -179.9249 0.0298 -0.2097 179.843 179.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.294739 0.000000 3.684092 9.372555 0.000000 2.396196 8.370628 1.455359 0.000000 7.822561 2.888529 10.872867 9.981691 0.000000 6.473329 2.414805 9.380211 8.543983 1.538888 0.000000 4.168747 9.872767 1.464888 2.402635 11.017045 9.528632 0.000000 4.798377 10.567897 1.464963 2.402565 12.222508 10.742836 2.402569 0.000000 1.426899 7.150832 2.447821 1.520424 8.555922 7.104468 2.865485 3.754856 0.000000 5.605262 1.228574 8.666633 7.714207 2.558648 1.523141 9.022977 9.943022 6.383022 0.000000 7.821401 3.168587 11.164069 10.126911 1.530333 2.514461 11.326016 12.464537 8.754922 2.998788 0.000000 8.812036 4.379485 11.693034 10.903727 1.530932 2.536321 11.674617 13.095599 9.422053 3.907988 2.502912 0.000000 4.114656 2.347268 7.253305 6.251046 3.866376 2.591505 7.632364 8.518144 4.931146 1.490606 4.091523 5.072863 0.000000 5.611323 11.011348 2.462245 3.755903 12.071756 10.560469 1.519269 2.880219 4.240962 10.145939 12.505833 12.637693 8.820784 0.000000 5.037163 10.407303 2.462294 2.857284 12.362457 10.914961 3.760257 1.519266 4.249253 9.945718 12.581566 13.367880 8.556833 4.277035 0.000000 1.360990 4.958955 4.767818 3.607855 6.492455 5.149620 5.210323 5.971147 2.378219 4.244273 6.537231 7.532323 2.753667 6.561613 6.119053 0.000000 3.658622 3.526335 6.430752 5.600664 4.442881 2.957451 6.633294 7.792956 4.153535 2.467331 4.890821 5.343416 1.377109 7.736436 8.029125 2.416037 0.000000 3.658390 2.810812 7.047432 5.866689 4.834878 3.787909 7.597107 8.173900 4.750653 2.468291 4.711459 6.161016 1.377237 8.900542 8.058456 2.415979 2.415981 0.000000 2.386855 4.695816 5.115518 4.256326 5.785240 4.327520 5.309700 6.479587 2.783641 3.746593 6.085891 6.648778 2.384773 6.495975 6.803889 1.394887 1.394910 2.789731 0.000000 2.386528 4.185266 5.871999 4.600765 6.091468 4.932475 6.473677 6.933084 3.614644 3.747243 5.942720 7.322050 2.384875 7.846339 6.838487 1.394835 2.789780 1.394910 2.415981 0.000000 2.569572 8.118050 2.124691 1.095624 10.004744 8.594928 3.372612 2.686663 2.102711 7.607562 10.133224 11.042179 6.172739 4.579824 2.507755 3.642737 5.717496 5.633709 4.478790 4.371340 0.000000 2.623055 8.869424 2.126716 1.098353 10.414648 9.033374 2.713422 2.676444 2.155835 8.206509 10.415920 11.334793 6.718120 4.130535 3.221000 3.972967 6.137218 6.217303 4.769485 4.872118 1.755130 0.000000 8.363576 2.709034 11.356950 10.473190 1.097214 2.163031 11.607741 12.673457 9.092890 2.806373 2.143834 2.145051 4.272134 12.639737 12.703708 7.007342 4.985237 5.159430 6.358505 6.495988 10.399177 10.966383 0.000000 6.092345 3.244143 9.012617 8.184570 2.151273 1.096367 9.019539 10.406416 6.702352 2.153680 2.761419 2.739289 2.673348 10.067793 10.713414 4.843461 2.703838 3.869016 3.940003 4.814800 8.361857 8.597066 3.056480 0.000000 6.780570 2.916607 9.353751 8.658967 2.170674 1.096309 9.489207 10.733409 7.217872 2.129122 3.467006 2.777905 3.069641 10.397565 10.917941 5.489715 3.131649 4.374838 4.499975 5.438924 8.718862 9.256307 2.491451 1.775794 0.000000 3.836260 9.177697 2.122700 2.686983 10.130782 8.644161 1.092959 3.365413 2.518517 8.255550 10.493004 10.713890 6.914669 2.077609 4.577771 4.681213 5.815771 7.036596 4.544559 6.028569 3.684643 3.112929 10.753347 8.096517 8.578116 0.000000 4.331778 10.325041 2.134861 2.682288 11.405961 9.962595 1.097188 2.711946 3.252373 9.459716 11.588015 12.057614 8.034210 2.156519 4.117054 5.491772 7.086785 7.906195 5.722909 6.710977 3.709621 2.528750 12.057759 9.377320 10.024203 1.769062 0.000000 5.726247 11.321369 2.115086 3.357427 12.913202 11.406652 2.684587 1.094773 4.556228 10.673354 13.247377 13.726056 9.284831 2.533104 2.098709 6.833958 8.476054 9.041505 7.195881 7.854055 3.665050 3.706783 13.352462 11.074965 11.311263 3.665970 3.118624 0.000000 5.031056 11.090130 2.133063 2.730918 12.684924 11.236590 2.658758 1.097352 4.136608 10.443347 12.817866 13.551309 8.980852 3.234148 2.151665 6.313910 8.282640 8.559661 6.920158 7.249441 3.131511 2.543376 13.193850 10.828743 11.311184 3.690582 2.502488 1.769591 0.000000 2.016800 7.529218 2.772448 2.185107 8.582625 7.141908 2.593454 4.134170 1.092855 6.628209 8.784111 9.301604 5.215431 3.958735 4.934536 2.823340 4.260562 5.211896 2.891520 4.168033 3.041775 2.524814 9.223944 6.592036 7.256865 1.965261 2.841146 4.833139 4.380331 0.000000 2.097060 6.783877 2.663907 2.139092 8.250653 6.749578 3.200893 4.018212 1.098348 6.039214 8.624154 9.110955 4.669879 4.324287 4.377594 2.530706 3.818336 4.667824 2.593499 3.732997 2.434538 3.053305 8.703676 6.460720 6.716022 2.748238 3.874602 4.664086 4.641534 1.795081 0.000000 7.428506 2.572323 10.865960 9.753475 2.192443 2.816062 11.154719 12.102427 8.461886 2.703180 1.093621 3.472009 3.729334 12.391177 12.106027 6.147179 4.774658 4.079137 5.902877 5.355940 9.658669 10.028304 2.479421 3.200300 3.805535 10.395219 11.411463 12.928668 12.451354 8.610586 8.351224 0.000000 8.884670 4.014059 12.254611 11.205348 2.171444 3.473308 12.406170 13.550598 9.840339 4.021038 1.095674 2.701536 5.170371 13.586091 13.656661 7.611138 5.982145 5.728418 7.179077 6.969074 11.203092 11.471775 2.507714 3.743090 4.312260 11.567346 12.650392 14.339783 13.890966 9.857693 9.719528 1.758764 0.000000 7.433935 3.777734 10.803699 9.759853 2.181377 2.751296 10.858838 12.116126 8.373426 3.314059 1.095635 2.804933 4.078192 12.060878 12.338591 6.224583 4.703139 4.681498 5.768147 5.750527 9.862955 9.967303 3.067526 2.547078 3.768054 10.012263 11.041143 12.910668 12.397509 8.294322 8.350657 1.771505 1.769253 0.000000 9.060350 4.703881 11.691939 11.015083 2.172977 2.779517 11.658100 13.109341 9.527243 4.206561 3.463152 1.095053 5.356488 12.516643 13.395468 7.789882 5.461049 6.563394 6.780688 7.696294 11.163106 11.532764 2.492671 3.081241 2.571044 10.674517 12.122664 13.667882 13.633335 9.405397 9.107298 4.326882 3.717150 3.805722 0.000000 9.774938 4.996397 12.742980 11.916429 2.176317 3.492060 12.738405 14.135562 10.445587 4.725068 2.750027 1.095022 5.972606 13.720247 14.378740 8.485387 6.362287 6.961803 7.670189 8.174347 12.028998 12.320928 2.478902 3.752225 3.775094 11.783917 13.099698 14.785118 14.576957 10.336951 10.155594 3.733482 2.490691 3.171630 1.769930 0.000000 8.567469 4.912824 11.434504 10.657028 2.182315 2.809242 11.297468 12.854222 9.156701 4.228523 2.767952 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4.150170 5.058330 10.833960 12.823776 13.127984 9.497330 1.105963 5.373945 7.205442 8.393919 9.499433 7.173726 8.454793 5.526009 4.719606 13.256501 10.442696 11.104568 2.500339 2.508828 3.638330 4.708560 4.462861 5.443970 12.628956 13.901659 12.288092 13.169906 14.180277 12.606417 0.000000 5.519172 10.875008 2.782629 3.967357 11.503745 10.025199 2.183198 3.606385 4.095646 9.809206 11.924707 11.953125 8.487885 1.103960 4.429155 6.284669 7.274111 8.626397 6.061604 7.647961 4.806617 4.472616 12.148043 9.384010 9.846786 2.507668 3.107608 3.285583 4.494647 3.575026 4.163538 11.814921 13.009646 11.445877 11.880463 13.031811 11.464944 1.796627 0.000000 6.356218 12.230362 2.832931 4.273359 13.085863 11.581414 2.205601 2.939263 4.971732 11.234071 13.509200 13.604737 9.840968 1.104878 3.978064 7.373173 8.716001 9.790588 7.408346 8.662594 4.920322 4.665034 13.669746 11.000536 11.395903 3.100586 2.575173 2.155227 3.661727 4.720683 5.111103 13.327074 14.604868 13.074792 13.509066 14.690813 13.165213 1.783531 1.785423 0.000000 6.118674 12.094459 3.473677 4.131218 13.454088 11.919412 4.633064 2.188024 5.144920 11.299894 14.204125 14.084847 9.875720 5.022125 1.105995 7.273494 9.022307 9.521046 7.699868 8.292754 3.627891 4.882625 13.710701 11.737047 11.507579 5.530214 4.841208 2.504740 2.506793 5.819181 4.850901 13.934369 15.285967 14.109233 13.741623 15.176333 13.970712 6.039543 5.241307 4.488983 0.000000 5.345944 11.045803 2.780032 3.587737 12.122830 10.586285 3.989161 2.182083 4.153443 10.133721 12.906758 12.640557 8.751475 4.159412 1.103884 6.318448 7.741431 8.622017 6.460404 7.509151 3.382950 4.579080 12.459624 10.336241 10.132117 4.742870 4.596510 2.499953 3.106488 4.687754 3.627621 12.736395 13.987645 12.751716 12.286789 13.741284 12.458014 5.257734 4.028577 3.824539 1.796263 0.000000 4.504663 10.347395 2.822667 2.910253 11.802458 10.278122 4.274893 2.205308 3.700860 9.590860 12.558764 12.500709 8.171546 5.014654 1.105297 5.603244 7.398465 7.781069 6.101151 6.573114 2.198303 3.801030 12.014254 10.161016 9.888102 4.888759 4.678882 3.098909 2.577839 4.561896 3.350714 12.259946 13.631925 12.524243 12.174233 13.580772 12.450156 6.074873 5.068157 4.863105 1.783654 1.786893 0.000000 4.639784 4.065210 7.192365 6.482522 4.167421 2.654897 7.608588 8.454974 4.951460 2.807140 4.906210 4.759348 2.186274 8.117152 8.436834 3.426600 1.094930 3.442872 2.157529 3.917875 6.889920 6.893941 4.766316 2.257255 2.504367 6.880599 8.523053 9.125645 9.063958 4.704506 4.726974 4.969978 5.968797 4.751696 4.737144 5.846050 4.582946 8.607597 7.402383 8.962470 9.502612 8.082643 7.954322 0.000000 4.557102 2.460665 8.281935 6.961004 5.135410 4.205138 8.848588 9.357053 5.880626 2.676833 5.390492 6.557031 2.166093 9.966089 9.423012 3.442329 3.425335 1.094886 3.923120 2.176578 7.012388 6.909242 4.979009 4.638341 4.631167 8.108648 9.370673 10.310507 9.478657 6.119549 6.126880 4.629008 6.266178 5.844492 6.744624 7.307987 6.966296 10.477432 9.667129 10.782625 10.362891 9.563628 8.608956 4.337228 0.000000 2.779825 5.832280 4.725090 4.118384 6.583165 5.047169 5.209970 6.001131 2.593100 4.733236 7.192959 7.227605 3.450584 5.789482 6.090649 2.193178 2.169412 3.922023 1.093579 3.458436 4.624594 4.652734 7.094247 4.641928 4.864789 4.591019 6.150587 6.660853 6.639141 2.351455 2.374284 7.065861 8.287559 6.975373 7.143693 8.316758 7.000520 6.393778 5.152587 6.592020 7.181618 5.788314 5.709237 2.471104 5.016537 0.000000 2.561871 4.895163 6.197714 4.765078 7.283351 6.051159 6.835198 7.152385 4.038620 4.696360 7.578401 8.568942 3.462106 8.131139 7.338863 2.168830 3.916950 2.182766 3.441682 1.094198 4.730683 4.594792 7.289932 6.198527 6.273480 6.225524 7.213158 8.148162 7.123371 4.516287 4.518626 6.874831 8.553885 7.804080 8.656251 9.454372 8.794511 8.700014 8.031590 8.857415 8.228006 7.673347 6.532081 5.011637 2.538195 4.350473 0.000000 0.8002180 0.0869945 0.0833988 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 11630 LenP2D= 35697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.524387996731 -867.693585841005 -0.169197844273 -867.883881948695 -0.190296107690 -864.804789087195 3.079092861500 -867.643443490685 -2.838654403490 -867.974163301750 -0.330719811065 -867.990512760954 -0.016349459204 -867.991444565210 -0.000931804256 -867.991846283776 -0.000401718566 -867.991854471273 -0.000008187497 -867.991890177730 -0.000035706457 -867.991889983948 0.000000193782 -867.991890603743 -0.000000619795 -867.991890648592 -0.000000044849 -867.991890698397 -0.000000049805 -867.991890700596 -0.000000002199 -867.991890700646 -0.000000000050 -867.991890700643 0.000000000003 -867.991890701 18 8.650043317207e+02 -5.006411735479e+03 1.780459242792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 2818572288 MDV= 2293946236 LenX= 2293946236 LenY= 2293881279 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32565644e+00 1.17940094e+00 4.34778298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009583971 -0.035653352 0.012629509 -0.030823706 -0.042145061 -0.021210421 -0.001017146 0.004218287 -0.003285854 -0.014848987 -0.006028416 0.001205244 -0.000953904 -0.002637092 0.002491045 -0.004304001 -0.001008006 0.001950661 0.001568163 0.015317213 -0.013844599 0.001828476 -0.007557280 -0.018046265 0.010258961 0.013751437 0.000574567 0.020736774 0.027043101 0.014701044 -0.003797855 -0.004905131 0.002067463 0.002159969 0.001431328 -0.004729142 -0.045767998 0.012447312 -0.013409613 0.009281965 0.009895276 0.003141922 0.006933065 -0.011349549 -0.000632251 -0.004507550 0.007597793 -0.002697411 0.022460643 0.015540477 0.004365892 0.017933879 -0.021687485 0.010336172 -0.006260729 0.020629668 -0.007452030 -0.001564718 -0.018136705 0.006756203 0.002757582 -0.002964508 -0.004619520 0.002590085 -0.002464866 0.014258645 -0.000674289 -0.004136836 -0.005453102 0.003836330 0.004924349 0.003078948 0.001209675 0.006776315 -0.006599420 -0.008985060 -0.002684443 0.001232243 0.003094057 -0.002256376 0.014532691 0.000857723 0.008111311 -0.000235490 0.005610950 -0.001082535 0.013897724 0.003609628 0.010545319 0.000131605 -0.002106161 0.002638820 -0.005131843 0.002934856 -0.005593391 -0.001602543 -0.006639560 -0.000104818 0.002068718 0.003333239 0.004022204 0.006099304 0.000178887 0.005952329 -0.005628106 -0.006315313 -0.000747159 0.001346202 0.002607473 0.003720189 0.006019014 -0.000200895 0.006535278 0.002577114 -0.001831600 -0.002281015 -0.005194064 0.006412947 -0.001118388 -0.001121340 0.006180072 -0.002702309 -0.001375875 -0.003978845 0.002154548 -0.003775321 -0.003721288 -0.005069597 0.001842171 -0.004976291 0.004098524 -0.001381583 -0.006048375 -0.001986977 -0.002642279 0.006283374 0.002216715 0.000315276 0.005081529 -0.003266497 0.002448694 0.045767998 0.010311968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.024703797877 -868.024722414172 -0.000018616296 -868.024722382110 0.000000032062 -868.024722459278 -0.000000077168 -868.024722478855 -0.000000019577 -868.024722482458 -0.000000003602 -868.024722482569 -0.000000000111 -868.024722482583 -0.000000000014 -868.024722483 8 8.635115247958e+02 -4.931157389665e+03 1.743830079307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 2818572288 MDV= 2293946236 LenX= 2293946236 LenY= 2293881279 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= 32385 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 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 -18.801438 -18.741673 -13.994414 -9.978589 -9.977068 -9.957878 -9.928200 -9.926077 -9.924087 -9.920973 -9.916101 -9.913179 -9.911158 -9.909993 -9.897202 -9.894558 -9.888217 -9.887043 -9.876517 -9.867847 -0.978177 -0.935990 -0.842226 -0.784770 -0.725972 -0.713272 -0.692021 -0.687199 -0.682294 -0.648669 -0.631096 -0.603050 -0.584075 -0.565951 -0.563851 -0.545272 -0.513815 -0.509685 -0.488405 -0.475998 -0.448157 -0.437944 -0.427605 -0.424091 -0.412585 -0.407837 -0.404538 -0.400813 -0.386643 -0.383719 -0.376702 -0.374564 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13232 0.85936 0.94411 0.90726 0.98550 1.17786 1.26830 0.18767 0.35926 0.43571 1.13253 0.85916 0.97406 0.87030 1.25474 1.11883 0.99308 0.37886 0.29929 0.35067 1.15938 0.83095 0.82650 0.75618 0.95474 0.99365 1.06270 0.13353 0.15835 0.23534 1.17431 0.81415 0.73028 0.65684 0.82942 0.86719 0.94252 0.04437 0.13310 0.21111 1.17433 0.81417 0.72326 0.55221 0.84176 0.90644 0.85926 0.06247 0.08558 0.01868 1.17427 0.81409 0.72323 0.66909 0.88861 0.88329 0.90561 0.10805 0.16056 0.19335 1.17437 0.81426 0.73474 0.61630 0.93323 0.84930 0.83624 0.17774 0.06516 0.12766 1.17436 0.81427 0.73452 0.61439 0.82847 0.91903 0.87360 0.11942 0.16461 0.08326 1.17445 0.81406 0.75131 0.61866 0.81139 0.82615 0.93675 0.04717 0.12098 0.19757 1.17465 0.81373 0.78870 0.37142 0.90964 0.84711 0.69452 0.03194 0.08889 0.17731 1.17426 0.81432 0.72493 0.69277 0.91367 0.91884 0.86942 0.22402 0.23212 0.14946 1.17427 0.81430 0.72451 0.69988 0.91127 0.88956 0.89727 0.22375 0.18112 0.19930 1.17434 0.81386 0.74921 0.48052 0.90029 0.89199 0.82176 -0.10717 -0.16583 0.14324 1.17426 0.81435 0.72709 0.67553 0.91898 0.87136 0.91450 0.22130 0.14381 0.20774 1.17426 0.81435 0.72721 0.67795 0.91655 0.92034 0.86755 0.21430 0.22336 0.13444 1.17449 0.81399 0.78013 0.30524 0.77150 0.92886 0.82221 -0.05308 -0.03487 0.14086 1.17439 0.81392 0.75040 0.59294 0.92177 0.90455 0.77894 0.03223 0.15787 0.22161 1.17441 0.81400 0.75570 0.55475 0.93428 0.90253 0.76485 0.09167 0.14636 0.20146 1.17430 0.81407 0.74363 0.54336 0.92696 0.89157 0.82403 0.05272 0.14531 0.25003 1.17434 0.81407 0.74768 0.56360 0.92197 0.89898 0.80972 0.04669 0.17110 0.23126 0.51545 0.25976 0.51163 0.26954 0.51344 0.25723 0.50929 0.26957 0.50716 0.26023 0.51822 0.27592 0.51250 0.29290 0.51793 0.27555 0.51308 0.29468 0.51509 0.27463 0.51298 0.25837 0.51016 0.23570 0.51162 0.27886 0.51046 0.29826 0.51158 0.27878 0.51120 0.26964 0.51062 0.28872 0.50927 0.28121 0.50912 0.26644 0.51224 0.27795 0.50925 0.28117 0.50911 0.26410 0.51233 0.27727 0.51788 0.23948 0.50957 0.21116 0.51592 0.23275 0.51133 0.23476 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257344 -0.231507 -0.111328 -0.403283 -0.038164 -0.520150 -0.328992 -0.325926 -0.298499 0.102091 -0.713815 -0.715223 0.297792 -0.668912 -0.670313 0.350665 -0.348617 -0.340006 -0.365986 -0.379419 0.224794 0.218837 0.229335 0.221143 0.232608 0.205861 0.194596 0.206522 0.192237 0.210281 0.228649 0.254131 0.209512 0.191281 0.209637 0.219168 0.200659 0.209520 0.224443 0.209801 0.209581 0.226798 0.210399 0.242639 0.279271 0.251322 0.253911 0.00000 1.88019046e+00 1.10241248e+00 -3.75242340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7790 2.8021 -0.9538 5.6214 -120.6521 -124.3059 -124.4972 -9.6779 6.4119 0.9080 2.4996 -1.1541 -1.3455 -9.6779 6.4119 0.9080 146.6379 -1.2499 -45.6547 11.6980 49.1916 -35.4423 -0.0309 -0.3596 -8.1712 3.2877 -15079.1926 -1334.3168 -756.5061 -194.1965 310.7587 25.5986 33.5867 221.2799 43.4617 -2921.0288 -2722.7583 -342.5152 97.2465 73.7636 23.5639 0 -868.0247225 7.142E-9 6.599E-6 1.8584065,-0.8580786,-1.0003279,-7.1953187,4.7671075,0.6750501 C01 [X(C17H27N1O2)] 1.8801905 1.1024125 -0.3752423 @ 0.000018430 0.000007501 0.000001072 -0.000004852 -0.000008898 0.000003370 -0.000006341 0.000002917 -0.000002434 -0.000006931 -0.000001024 0.000000141 0.000001374 0.000007646 0.000014157 -0.000004776 -0.000005442 -0.000013222 -0.000002766 0.000002187 0.000002360 0.000006263 -0.000009303 -0.000006680 -0.000005210 -0.000015054 -0.000002952 0.000021544 0.000008369 -0.000001223 -0.000000619 -0.000001734 -0.000009519 0.000000535 -0.000001307 -0.000006691 -0.000027106 -0.000011353 0.000009530 0.000002706 0.000003297 -0.000000950 0.000002058 0.000004893 0.000007958 -0.000017559 -0.000003237 0.000000371 0.000031087 0.000006094 -0.000011493 0.000010465 0.000002814 0.000000525 -0.000018391 0.000012642 -0.000001204 0.000006069 -0.000002492 -0.000000690 -0.000000433 0.000006812 0.000002913 -0.000000386 0.000001172 0.000002777 0.000000794 -0.000006966 -0.000003056 0.000003699 -0.000005234 0.000004376 -0.000004672 0.000004048 -0.000000524 0.000000107 0.000001108 0.000006642 -0.000002241 0.000003898 -0.000006047 -0.000001023 0.000005201 0.000004025 0.000001118 0.000002526 0.000004700 0.000003407 0.000005589 0.000002686 -0.000000244 0.000000036 0.000003932 -0.000000794 0.000002221 -0.000003329 -0.000000449 -0.000000093 -0.000001879 -0.000004186 -0.000001719 0.000000920 -0.000000584 -0.000002605 -0.000000866 0.000000685 -0.000002259 -0.000001242 -0.000000635 -0.000004883 -0.000001391 -0.000001573 0.000001062 -0.000001041 -0.000000581 -0.000001603 -0.000000488 -0.000000010 -0.000000774 -0.000001549 0.000000547 0.000000627 0.000001696 -0.000000256 -0.000002463 -0.000000724 0.000004352 0.000000167 -0.000001380 -0.000002921 -0.000003184 0.000005778 -0.000004117 0.000001531 0.000000008 0.000004780 -0.000005692 -0.000001294 -0.000000366 0.000002959 0.000001929 250.18739999999985 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000030299 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1693.inp" -scrdir="/scratch/" chk=000030299-Freq.chk nprocshared=8 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 000030299 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000053 0.079373 0.025234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.609255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.7910584069 254 588 254 76 76 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 0 250.18739999999985 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417368 0.000000 3.735695 9.965034 0.000000 2.416027 8.806433 1.483517 0.000000 8.140918 2.852513 11.231581 10.335841 0.000000 6.666809 2.443637 9.697051 8.818695 1.546955 0.000000 4.444652 10.468225 1.489412 2.473285 11.611672 10.112411 0.000000 4.832868 11.131878 1.487838 2.484066 12.484761 10.942382 2.489000 0.000000 1.478876 7.495996 2.469955 1.534053 8.857054 7.329893 3.237632 3.709927 0.000000 5.731456 1.269674 9.094544 8.043022 2.592461 1.536102 9.572130 10.303813 6.642194 0.000000 8.578310 3.215015 11.713703 10.791299 1.547023 2.552568 11.933541 13.041191 9.353069 3.197353 0.000000 9.139080 4.338800 11.951121 11.193663 1.546184 2.537963 12.322118 13.192317 9.675328 3.921676 2.550226 0.000000 4.236223 2.403228 7.624641 6.548065 3.970719 2.611660 8.133968 8.828742 5.163393 1.497697 4.507328 5.145731 0.000000 5.657121 11.364218 2.527795 3.803058 12.192693 10.706594 1.540459 3.180477 4.300097 10.364845 12.547088 12.739911 8.989709 0.000000 5.117876 11.107247 2.522597 3.160478 12.420820 10.880754 3.818608 1.540314 4.071379 10.280822 13.144369 13.057393 8.850270 4.309877 0.000000 1.394645 5.076634 4.920720 3.732216 6.750606 5.286246 5.539877 6.086312 2.467726 4.341442 7.214723 7.776590 2.844560 6.595814 6.248102 0.000000 3.750564 3.703297 6.691777 5.805854 4.550747 3.018843 7.170832 7.940387 4.311121 2.565940 5.184435 5.412310 1.419589 7.870784 7.962488 2.442456 0.000000 3.674898 2.825889 7.347925 6.090035 5.102220 3.909157 7.913216 8.470889 4.907397 2.514346 5.473224 6.406035 1.426398 8.970492 8.543396 2.441173 2.442766 0.000000 2.489916 4.869346 5.290023 4.405178 5.959179 4.428252 5.818446 6.541636 2.902396 3.856508 6.531178 6.792630 2.466526 6.590596 6.628215 1.419499 1.409609 2.828504 0.000000 2.381825 4.225493 6.112774 4.784942 6.383963 5.072993 6.725275 7.190041 3.743958 3.812585 6.754052 7.605310 2.461659 7.886268 7.330345 1.421591 2.823050 1.399803 2.461087 0.000000 2.668941 8.954569 2.128371 1.103808 10.635471 9.125047 3.378118 2.513288 2.155120 8.269603 11.183187 11.518045 6.784890 4.640235 2.763264 3.988349 6.155892 6.212944 4.797569 4.881026 0.000000 2.583269 8.893265 2.171865 1.114522 10.572590 9.097509 2.603170 3.085645 2.172496 8.219330 10.883692 11.531324 6.731326 4.114488 4.025513 3.924461 6.135834 6.125185 4.784447 4.779035 1.779805 0.000000 8.405619 2.560433 11.658420 10.676870 1.107524 2.156335 12.140207 12.850191 9.236928 2.717059 2.158761 2.175735 4.186158 12.806891 12.710042 7.014638 4.988724 5.130428 6.374638 6.477692 10.873975 10.912071 0.000000 6.504179 3.221653 9.305282 8.529263 2.185934 1.109559 9.582415 10.619628 7.022430 2.175302 2.738039 2.868719 2.812115 10.085526 10.668108 5.173714 2.829293 4.172853 4.167328 5.172713 8.960743 8.788342 3.075786 0.000000 6.664600 3.089242 9.527566 8.714785 2.189388 1.111625 10.058151 10.699344 7.214692 2.146436 3.506441 2.664360 2.899547 10.588377 10.496380 5.325672 3.021130 4.223997 4.362014 5.266097 8.951729 9.122842 2.585097 1.771139 0.000000 3.934650 9.666886 2.108233 2.516472 10.783653 9.315463 1.106488 3.404885 2.868826 8.775793 11.015078 11.530926 7.367221 2.163672 4.619331 4.894299 6.434162 7.177354 5.137299 6.054199 3.588056 2.445763 11.345323 8.741214 9.350519 0.000000 5.004035 11.138362 2.163109 2.939524 12.437574 10.953688 1.119473 2.692724 3.995866 10.317315 12.688114 13.222359 8.864422 2.189967 4.203198 6.197587 8.007790 8.504863 6.651898 7.254119 3.709405 2.720088 12.939816 10.439797 10.956415 1.779838 0.000000 5.761485 12.011274 2.105459 3.400680 13.223027 11.680727 2.544854 1.104903 4.529419 11.130072 13.759532 13.862651 9.668523 2.732332 2.161984 6.973781 8.696674 9.392889 7.307784 8.138499 3.591939 3.909582 13.648610 11.285160 11.431776 3.619198 2.659269 0.000000 5.029778 11.424633 2.162521 2.696852 12.984579 11.456488 2.944852 1.119166 4.155181 10.690947 13.482328 13.791966 9.197843 3.887028 2.189860 6.377907 8.443681 8.675133 7.040398 7.328036 2.541851 2.960018 13.300459 11.175086 11.274638 3.793661 2.740959 1.781039 0.000000 2.125466 7.541037 2.714365 2.192863 8.666104 7.157931 2.977791 4.152391 1.108786 6.606068 9.052881 9.431053 5.178447 3.867080 4.731927 2.760429 4.196947 5.107010 2.850130 4.086108 3.088886 2.575629 9.166686 6.692162 7.123545 2.319799 3.833262 4.772880 4.676523 0.000000 2.132084 7.542283 2.763273 2.180593 8.726198 7.180787 3.769574 3.801374 1.106927 6.620939 9.390564 9.422651 5.195259 4.565495 3.767482 2.772969 4.218214 5.117509 2.870877 4.093865 2.467487 3.092721 9.086026 6.927085 6.900620 3.591696 4.647209 4.599453 4.433227 1.803343 0.000000 8.112810 2.617395 11.406227 10.390860 2.197133 2.802321 11.625275 12.725572 9.016064 2.874677 1.103261 3.513896 4.120418 12.354965 12.883124 6.773571 5.014613 4.852697 6.288463 6.148394 10.759566 10.394151 2.495165 3.055154 3.856992 10.689448 12.309623 13.486066 13.083427 8.760479 9.152842 0.000000 9.657456 3.990551 12.818936 11.888264 2.197446 3.517324 13.034826 14.143124 10.453555 4.174739 1.105852 2.792980 5.549655 13.639563 14.230832 8.290643 6.269409 6.455716 7.626252 7.770834 12.265950 11.970592 2.511146 3.772077 4.356259 12.109958 13.784086 14.864338 14.579433 10.158402 10.482377 1.785968 0.000000 8.541957 3.933608 11.463350 10.637299 2.200347 2.827530 11.564016 12.840490 9.191172 3.634848 1.108229 2.820820 4.716191 12.085331 13.027726 7.221991 5.147188 5.768032 6.430714 6.931164 11.128799 10.718889 3.091824 2.556264 3.778648 10.615156 12.330423 13.490630 13.321114 8.766775 9.261376 1.796264 1.788017 0.000000 9.118456 4.637221 11.837584 11.113123 2.207264 2.796710 12.317031 13.006471 9.598094 4.150086 3.522217 1.106841 5.263851 12.705099 12.747149 7.782966 5.429083 6.537023 6.763806 7.680388 11.365384 11.545421 2.527799 3.270999 2.463768 11.600828 13.254704 13.682499 13.641891 9.436348 9.226258 4.374384 3.804222 3.848695 0.000000 10.164753 4.954738 13.037495 12.258395 2.197502 3.507142 13.392133 14.284117 10.745565 4.760706 2.785158 1.105687 6.086652 13.814927 14.151476 8.789935 6.461040 7.274255 7.853457 8.530913 12.576744 12.567665 2.533950 3.864383 3.708533 12.582006 14.279394 14.960044 14.869610 10.498097 10.512153 3.795593 2.570893 3.149601 1.788160 0.000000 9.114406 4.924092 11.702584 11.048413 2.201754 2.807686 11.968090 12.986824 9.519153 4.302345 2.832100 1.107836 5.342782 12.281441 12.922969 7.793031 5.374521 6.682859 6.694634 7.783337 11.465333 11.388859 3.105315 2.694810 2.971206 11.158541 12.888733 13.586904 13.633499 9.159905 9.282328 3.848822 3.177658 2.651247 1.790281 1.785804 0.000000 6.323905 11.830928 3.477281 4.611813 12.584915 11.141375 2.187376 4.150169 5.058330 10.833960 12.823777 13.127984 9.497330 1.105963 5.373945 7.205442 8.393919 9.499433 7.173726 8.454794 5.526008 4.719605 13.256501 10.442696 11.104567 2.500339 2.508828 3.638330 4.708560 4.462861 5.443970 12.628957 13.901659 12.288092 13.169906 14.180277 12.606417 0.000000 5.519172 10.875009 2.782629 3.967357 11.503745 10.025199 2.183198 3.606385 4.095647 9.809207 11.924708 11.953125 8.487885 1.103959 4.429155 6.284669 7.274112 8.626397 6.061604 7.647961 4.806617 4.472615 12.148044 9.384010 9.846786 2.507668 3.107608 3.285583 4.494647 3.575027 4.163538 11.814922 13.009646 11.445877 11.880464 13.031811 11.464944 1.796626 0.000000 6.356218 12.230362 2.832931 4.273359 13.085862 11.581413 2.205601 2.939263 4.971732 11.234070 13.509200 13.604737 9.840968 1.104878 3.978064 7.373172 8.716000 9.790588 7.408346 8.662594 4.920322 4.665033 13.669746 11.000535 11.395902 3.100585 2.575173 2.155226 3.661727 4.720683 5.111103 13.327074 14.604867 13.074791 13.509066 14.690812 13.165213 1.783531 1.785422 0.000000 6.118674 12.094459 3.473677 4.131218 13.454088 11.919412 4.633064 2.188024 5.144919 11.299894 14.204125 14.084847 9.875720 5.022125 1.105995 7.273494 9.022307 9.521046 7.699868 8.292754 3.627891 4.882625 13.710701 11.737047 11.507578 5.530213 4.841208 2.504740 2.506793 5.819181 4.850901 13.934369 15.285967 14.109233 13.741624 15.176333 13.970713 6.039542 5.241307 4.488982 0.000000 5.345943 11.045803 2.780032 3.587736 12.122830 10.586285 3.989161 2.182083 4.153442 10.133722 12.906758 12.640557 8.751474 4.159412 1.103884 6.318447 7.741431 8.622017 6.460404 7.509152 3.382950 4.579079 12.459625 10.336240 10.132116 4.742869 4.596509 2.499953 3.106488 4.687754 3.627621 12.736396 13.987645 12.751716 12.286790 13.741284 12.458015 5.257734 4.028577 3.824539 1.796263 0.000000 4.504663 10.347395 2.822666 2.910252 11.802458 10.278121 4.274893 2.205308 3.700859 9.590860 12.558764 12.500709 8.171545 5.014654 1.105297 5.603243 7.398465 7.781069 6.101151 6.573114 2.198303 3.801029 12.014254 10.161015 9.888101 4.888758 4.678881 3.098909 2.577839 4.561895 3.350714 12.259945 13.631925 12.524242 12.174234 13.580771 12.450156 6.074873 5.068157 4.863105 1.783654 1.786894 0.000000 4.639783 4.065211 7.192364 6.482521 4.167422 2.654897 7.608588 8.454973 4.951460 2.807141 4.906210 4.759348 2.186274 8.117152 8.436834 3.426600 1.094930 3.442872 2.157529 3.917875 6.889919 6.893940 4.766317 2.257255 2.504367 6.880599 8.523053 9.125644 9.063958 4.704507 4.726974 4.969979 5.968797 4.751696 4.737145 5.846050 4.582947 8.607597 7.402383 8.962470 9.502612 8.082643 7.954321 0.000000 4.557102 2.460665 8.281935 6.961005 5.135410 4.205137 8.848588 9.357053 5.880626 2.676832 5.390491 6.557031 2.166093 9.966089 9.423012 3.442329 3.425335 1.094886 3.923121 2.176578 7.012388 6.909242 4.979008 4.638340 4.631167 8.108648 9.370673 10.310507 9.478657 6.119549 6.126881 4.629008 6.266178 5.844492 6.744624 7.307986 6.966296 10.477432 9.667130 10.782624 10.362892 9.563628 8.608956 4.337227 0.000000 2.779825 5.832281 4.725090 4.118384 6.583166 5.047169 5.209970 6.001130 2.593100 4.733237 7.192959 7.227606 3.450585 5.789481 6.090649 2.193178 2.169413 3.922024 1.093579 3.458437 4.624593 4.652734 7.094248 4.641928 4.864789 4.591019 6.150587 6.660853 6.639141 2.351455 2.374284 7.065861 8.287559 6.975373 7.143693 8.316758 7.000521 6.393778 5.152587 6.592020 7.181618 5.788314 5.709236 2.471104 5.016538 0.000000 2.561871 4.895164 6.197714 4.765078 7.283351 6.051159 6.835198 7.152384 4.038620 4.696360 7.578402 8.568943 3.462106 8.131139 7.338863 2.168831 3.916951 2.182766 3.441682 1.094198 4.730683 4.594792 7.289932 6.198527 6.273481 6.225524 7.213158 8.148162 7.123370 4.516287 4.518627 6.874832 8.553886 7.804080 8.656252 9.454372 8.794511 8.700014 8.031590 8.857415 8.228006 7.673346 6.532080 5.011637 2.538196 4.350473 0.000000 C17H27NO2 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 0 250.18739999999985 AuxInfo=1/0/N:14,15,11,12,7,8,17,18,19,20,4,9,6,5,13,16,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:47OO1NCCCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s3;s1s4;s2s6;s5;s5;s10;s7;s8;s1;s13;s13;s16s17;s16s18;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8002180 0.0869945 0.0833988 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= 15225 NPrTT= 75967 LenC2= 11630 LenP2D= 35697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 239 239 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.579753381170 -867.736457487273 -0.156704106103 -867.873648471443 -0.137190984170 -864.614546067035 3.259102404409 -867.654009319724 -3.039463252689 -868.003498830138 -0.349489510414 -868.021649543778 -0.018150713640 -868.023683552184 -0.002034008407 -868.024600818034 -0.000917265849 -868.024637064291 -0.000036246257 -868.024640585827 -0.000003521537 -868.024704791871 -0.000064206044 -868.024704912252 -0.000000120380 -868.024704916826 -0.000000004575 -868.024705047986 -0.000000131160 -868.024705063830 -0.000000015844 -868.024705064355 -0.000000000526 -868.024705064467 -0.000000000112 -868.024705064457 0.000000000010 -868.024705064 19 8.635116723059e+02 -4.931157552931e+03 1.743830117153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917041. IVT= 216176 IEndB= 216176 NGot= 2818572288 MDV= 2293945808 LenX= 2293945808 LenY= 2293880851 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= 32385 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714667. 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= 32385 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= 1.35D-14 1.00D-09 XBig12= 5.66D+02 1.89D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.68D+02 2.98D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.56D-01 6.63D-02. 141 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.92D-04 8.80D-04. 66 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.33D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.14D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 6.60D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 635 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.111 0.195 183.433 0.602 8.829 145.212 483.299 -21.246 343.122 1.487 32.594 229.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2656.300S Mon May 1 20:33:11 2017 -18.80143 -18.74168 -13.99440 -9.97859 -9.97707 -9.95788 -9.92819 -9.92608 -9.92408 -9.92097 -9.91610 -9.91318 -9.91116 -9.90999 -9.89720 -9.89455 -9.88822 -9.88704 -9.87652 -9.86784 -0.97818 -0.93599 -0.84222 -0.78477 -0.72597 -0.71327 -0.69203 -0.68720 -0.68229 -0.64867 -0.63110 -0.60305 -0.58407 -0.56595 -0.56385 -0.54527 -0.51381 -0.50968 -0.48840 -0.47600 -0.44816 -0.43794 -0.42760 -0.42409 -0.41259 -0.40784 -0.40454 -0.40081 -0.38664 -0.38372 -0.37670 -0.37456 -0.36775 -0.35872 -0.34921 -0.34359 -0.34002 -0.33920 -0.32948 -0.32670 -0.32279 -0.31767 -0.31482 -0.31177 -0.30823 -0.29950 -0.29426 -0.28567 -0.28287 -0.27932 -0.27496 -0.27043 -0.23634 -0.20382 -0.19254 -0.16840 -0.08364 -0.04545 0.00397 0.04163 0.07147 0.07764 0.08103 0.08586 0.09174 0.09639 0.10703 0.11261 0.11474 0.11870 0.12301 0.12432 0.12652 0.13708 0.13806 0.14219 0.14996 0.15473 0.15580 0.15725 0.16312 0.16411 0.16638 0.17090 0.17346 0.17909 0.18130 0.18297 0.18367 0.19027 0.19234 0.19799 0.20149 0.20374 0.20854 0.21165 0.21821 0.22393 0.22578 0.23637 0.25017 0.25530 0.26182 0.26627 0.26868 0.27026 0.27523 0.28767 0.29257 0.29849 0.29976 0.30260 0.30362 0.31013 0.31473 0.32323 0.32815 0.32938 0.33590 0.34715 0.34884 0.35330 0.36228 0.36690 0.37121 0.37754 0.38318 0.38642 0.39081 0.39769 0.40219 0.40777 0.41519 0.42379 0.43368 0.43693 0.44213 0.45229 0.45558 0.46616 0.47973 0.48172 0.48397 0.48815 0.49610 0.51005 0.51149 0.52363 0.53984 0.56491 0.57000 0.59568 0.61634 0.62747 0.64763 0.66576 0.68882 0.71295 0.74485 0.77107 0.78165 0.78594 0.80633 0.82903 0.83813 0.85430 0.87077 0.88646 0.89976 0.90563 0.92166 0.92407 0.93000 0.94595 0.96138 0.96617 0.96974 0.98060 0.99132 1.01241 1.03381 1.04281 1.04822 1.05469 1.05982 1.06355 1.06777 1.07889 1.08777 1.09731 1.10251 1.11605 1.12470 1.13565 1.14004 1.16101 1.16959 1.17584 1.18097 1.19475 1.20832 1.23107 1.26570 1.28393 1.29847 1.32906 1.35724 1.36474 1.40580 1.44139 1.48133 1.51121 1.69217 1.79293 22.30231 22.48694 22.50592 22.52335 22.53828 22.54848 22.56624 22.58713 22.62267 22.63863 22.64511 22.64845 22.65147 22.68891 22.69520 22.72622 22.78166 31.53000 41.55466 41.56227 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257385 -0.231462 -0.111108 -0.403391 -0.037760 -0.520293 -0.329263 -0.325856 -0.298498 0.101922 -0.713994 -0.715287 0.297753 -0.668784 -0.670401 0.350776 -0.348555 -0.339976 -0.366023 -0.379409 0.224832 0.218803 0.229254 0.221144 0.232620 0.205906 0.194644 0.206491 0.192230 0.210267 0.228665 0.254160 0.209516 0.191300 0.209636 0.219171 0.200653 0.209507 0.224420 0.209793 0.209597 0.226790 0.210440 0.242649 0.279290 0.251305 0.253914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.257385 -0.231462 -0.111108 0.040245 0.191494 -0.066530 0.071287 0.072866 0.140435 0.101922 -0.059019 -0.085828 0.297753 -0.025064 -0.023574 0.350776 -0.105906 -0.060687 -0.114718 -0.125495 0.00000 -1.88777225e+00 1.14251914e+00 1.54882399e-01 3.08110747e+02 1.95416858e-01 1.83433141e+02 6.01616591e-01 8.82861244e+00 1.45211626e+02 -7.5823 -2.9427 -0.6236 0.0002 0.0006 0.0010 19.0581 19.6515 32.0843 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 18.8799 19.5434 32.0420 34.4716 51.5364 59.0033 72.6125 84.3318 96.6499 110.7020 121.0624 152.6405 164.0907 178.2246 204.9624 213.0252 224.2829 242.6310 262.5351 274.6226 283.2622 297.4610 318.6728 343.9704 379.6500 387.2849 413.7783 418.7340 442.8805 467.1756 487.4730 489.7375 502.7763 573.2605 617.1704 630.2020 733.0875 736.1346 765.0266 792.9908 794.8731 801.6864 815.3605 824.3674 828.1613 850.8450 890.8640 915.4494 916.0996 941.2576 952.6936 960.9987 964.9568 991.0027 996.3705 997.9120 1011.2918 1062.1091 1063.2335 1076.3453 1085.2325 1095.3453 1098.0854 1115.6478 1123.4023 1132.6915 1163.4057 1178.4787 1182.4296 1206.8248 1222.4063 1224.4580 1234.2894 1237.3568 1280.9028 1287.8255 1289.3705 1292.6879 1301.8869 1326.8432 1329.1921 1347.6981 1362.3831 1367.3409 1375.3058 1375.8381 1388.1294 1388.8054 1392.0151 1392.8561 1429.5388 1430.2873 1461.5435 1463.1933 1466.3181 1469.4662 1470.5448 1471.2991 1479.9094 1480.8057 1485.6455 1486.5039 1491.1833 1491.5254 1497.7500 1554.2958 1589.9798 1618.7449 2859.1901 2867.3530 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