Gaussian 09 GINC-KIMIK2071 CBGUSER 000256755 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8867.inp" -scrdir="/scratch/" chk=000256755.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000256755 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 26 26 26 7 41 4 10 28 9 25 5 6 27 7 8 13 14 9 12 29 11 15 16 12 17 30 18 31 19 32 21 33 22 34 24 35 23 36 23 37 21 22 26 38 39 40 25 42 43 44 45 46 1.3701 1.0063 1.488 1.4237 1.0281 1.3907 1.3278 1.5193 1.5257 1.1309 1.3875 1.4268 1.4024 1.4008 1.444 1.3745 1.0927 1.419 1.4146 1.4091 1.4243 1.4341 1.0884 1.3978 1.088 1.3975 1.0921 1.3917 1.0867 1.3946 1.0862 1.3703 1.0903 1.3983 1.0883 1.3985 1.0886 1.4048 1.4023 1.4951 1.089 1.089 1.0879 1.4368 1.0881 1.0974 1.0975 1.0995 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 10 9 2 2 2 5 5 6 4 4 7 4 4 13 1 1 5 5 5 12 3 3 7 2 2 15 9 9 12 8 8 11 6 6 18 6 6 19 10 10 21 10 10 22 11 11 24 13 13 23 14 14 23 21 21 22 15 15 20 16 16 20 18 18 19 17 17 25 3 3 24 20 20 20 44 44 45 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 41 10 28 28 25 5 6 27 6 27 27 7 8 8 13 14 14 5 9 9 12 29 29 7 11 11 15 16 16 12 17 17 11 30 30 18 31 31 19 32 32 21 33 33 22 34 34 24 35 35 23 36 36 23 37 37 22 26 26 20 38 38 20 39 39 19 40 40 25 42 42 24 43 43 44 45 46 45 46 46 111.3648 119.0435 112.7984 114.0362 118.0441 110.1246 114.1301 105.9167 109.6169 108.134 108.6926 124.47 117.5161 118.0099 119.0559 121.3549 119.5891 118.9175 119.8316 121.2509 122.2851 117.9939 119.7211 118.2201 122.653 119.1268 117.9607 122.4707 119.3569 119.0381 117.3868 123.5751 120.2884 120.7577 118.9538 120.1326 120.3594 119.5079 120.1496 119.9433 119.9051 119.9727 120.2353 119.7886 119.9032 120.5335 119.5632 119.656 118.833 121.511 120.1526 119.8634 119.9838 120.1879 119.8161 119.996 119.0165 120.4215 120.5561 120.8108 119.4145 119.7744 120.9351 119.2521 119.8126 119.7874 120.1027 120.1099 119.1972 121.7995 119.0033 123.0628 117.1857 119.7515 112.1764 110.6853 112.1456 107.3223 106.9079 107.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 41 41 10 10 10 28 28 28 4 4 28 28 25 25 9 9 2 2 6 6 27 27 2 2 5 5 27 27 4 4 8 8 4 4 7 7 4 4 14 14 4 4 13 13 1 1 5 5 5 5 29 29 3 3 7 7 2 2 16 16 2 2 15 15 9 9 17 17 9 9 12 12 6 6 31 31 6 6 32 32 10 10 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 37 22 22 26 26 21 21 26 26 21 21 21 22 22 22 17 17 42 42 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 7 7 4 4 4 4 4 4 10 10 10 10 9 9 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 25 5 9 5 6 27 5 6 27 15 16 15 16 7 11 24 43 7 8 7 8 7 8 13 14 13 14 13 14 1 9 1 9 12 29 12 29 18 31 18 31 19 32 19 32 3 11 3 11 11 30 11 30 12 17 12 17 21 33 21 33 22 34 22 34 8 30 8 30 24 35 24 35 23 36 23 36 23 37 23 37 20 38 20 38 20 39 20 39 25 42 25 42 19 40 19 40 18 40 18 40 15 38 15 38 16 39 16 39 44 45 46 44 45 46 3 43 3 43 -178.6424 1.402 172.937 -63.2875 56.2452 -49.4342 74.3413 -166.126 159.6802 -25.645 22.5446 -162.7805 179.9554 -0.0432 0.0013 179.9855 47.8225 -132.9152 -78.5351 100.7272 163.1219 -17.6159 129.1656 -50.7991 -106.786 73.2493 11.2099 -168.7549 -0.5123 179.4426 -179.7712 0.1837 -179.2381 0.7493 0.073 -179.9396 -179.7565 0.1536 0.2089 -179.881 179.6318 -0.8853 -0.3328 179.1501 -0.3232 179.6755 179.7223 -0.279 -0.2314 179.9165 179.7813 -0.0707 -179.8826 0.0533 0.1188 -179.9454 174.0063 -5.3209 -0.8396 179.8332 -173.912 6.0489 0.6912 -179.3479 0.1292 179.9839 -179.8025 0.0523 -0.0216 -180.0 179.9112 -0.0673 0.0519 179.8943 -179.859 -0.0166 0.1966 -179.8125 -179.2866 0.7043 0.4765 -179.711 179.8067 -0.3808 -0.179 179.9594 179.8597 -0.0019 -0.017 -179.99 179.9609 -0.0121 -0.1896 179.777 179.9683 -0.0652 0.0655 -179.901 -179.9254 0.1081 0.0403 -179.7716 179.1623 -0.6496 -0.1908 179.67 -179.3116 0.5492 151.1274 -89.0318 30.7978 -29.7642 90.0766 -150.0937 0.0287 -179.9551 -179.9975 0.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16211 LenP2D= 50389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.05D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00464 0.00562 0.00732 0.00919 0.01343 0.01411 0.01461 0.01536 0.01707 0.01759 0.01762 0.01769 0.01869 0.01895 0.01933 0.01954 0.02009 0.02031 0.02036 0.02051 0.02067 0.02069 0.02081 0.02089 0.02095 0.02099 0.02108 0.02110 0.02113 0.02115 0.02116 0.02117 0.02128 0.02137 0.02184 0.02280 0.02664 0.04617 0.05874 0.06188 0.06903 0.07161 0.07182 0.13787 0.15893 0.15955 0.15995 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16056 0.16103 0.16387 0.18446 0.20147 0.21686 0.21999 0.22015 0.22034 0.22427 0.22582 0.22738 0.22952 0.23455 0.23612 0.24274 0.24621 0.24939 0.24959 0.24994 0.25310 0.26077 0.29769 0.30252 0.30761 0.32686 0.33172 0.33761 0.33938 0.33965 0.33993 0.34505 0.34672 0.34780 0.34915 0.34936 0.34981 0.35002 0.35019 0.35030 0.35047 0.35088 0.35194 0.35494 0.36226 0.37843 0.39148 0.39368 0.40251 0.40577 0.40880 0.41365 0.41622 0.41674 0.42009 0.42798 0.42895 0.43497 0.44638 0.44763 0.45512 0.45647 0.45811 0.45908 0.45972 0.46474 0.48722 0.49311 0.49695 0.52552 0.57469 0.57954 RFO step: Lambda=-2.10124956D-07. 1 2 0.00112052 0.00000078 0.00000062 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.63842 1.91497 2.76362 2.64478 1.93297 2.61670 2.54485 2.90234 2.93005 2.09818 2.64920 2.71352 2.67478 2.67746 2.71553 2.64193 2.07188 2.71555 2.69704 2.69315 2.70426 2.70740 2.06979 2.67170 2.07606 2.66739 2.07057 2.65871 2.07420 2.66776 2.06749 2.64503 2.07106 2.67103 2.07133 2.67511 2.07134 2.68478 2.67666 2.87248 2.07445 2.07457 2.07098 2.70633 2.06742 2.06987 2.08823 2.09463 2.08868 1.82274 2.16161 2.03483 2.07139 2.05471 1.93754 1.99846 1.88595 1.91266 1.85711 1.86515 2.16172 2.07755 2.04330 2.09953 2.10472 2.07880 2.15442 2.01602 2.11273 2.15381 2.05096 2.07841 2.00932 2.16452 2.10934 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-0.00005 -0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00045 -0.00018 -0.00004 -0.00013 -0.00011 0.00015 -0.00011 0.00017 -0.00012 -0.00012 0.00003 -0.00010 0.00007 0.00004 0.00010 -0.00012 0.00003 -0.00009 0.00014 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00001 -0.00006 0.00002 0.00007 -0.00009 -0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00005 -0.00002 0.00007 -0.00004 -0.00005 -0.00003 0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00008 0.00000 0.00002 -0.00002 0.00008 -0.00004 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00007 -0.00006 0.00011 -0.00003 -0.00008 -0.00010 -0.00001 -0.00002 0.00005 0.00009 0.00000 0.00042 0.00023 0.00079 0.00066 0.00075 -0.00134 -0.00147 -0.00138 -0.00139 -0.00161 0.00077 0.00056 -0.00004 0.00002 0.00013 -0.00005 0.00000 0.00016 0.00012 0.00029 0.00021 0.00038 0.00024 0.00049 0.00026 0.00051 0.00007 0.00032 0.00006 0.00027 -0.00010 0.00010 -0.00024 -0.00026 -0.00009 -0.00010 0.00018 0.00024 -0.00007 -0.00001 -0.00013 -0.00032 0.00012 -0.00007 0.00022 0.00016 0.00003 -0.00003 0.00001 0.00006 0.00002 0.00007 -0.00012 -0.00013 -0.00005 -0.00006 0.00001 -0.00010 0.00021 0.00011 0.00004 -0.00013 -0.00017 -0.00034 0.00006 0.00001 0.00007 0.00003 0.00009 0.00014 0.00008 0.00013 -0.00001 -0.00003 -0.00007 -0.00010 -0.00010 -0.00015 0.00010 0.00004 -0.00012 -0.00009 -0.00001 0.00002 0.00003 -0.00003 0.00020 0.00013 0.00005 0.00008 0.00000 0.00002 0.00004 -0.00001 0.00006 0.00001 0.00002 0.00007 0.00007 0.00012 -0.00003 -0.00005 0.00002 0.00000 0.00007 0.00013 0.00002 0.00008 0.00278 0.00277 0.00275 0.00283 0.00282 0.00280 -0.00017 0.00002 -0.00020 -0.00001 2.63860 1.91486 2.76367 2.64444 1.93293 2.61679 2.54483 2.90231 2.92985 2.09830 2.64923 2.71341 2.67476 2.67740 2.71549 2.64194 2.07188 2.71556 2.69710 2.69314 2.70423 2.70739 2.06977 2.67166 2.07606 2.66738 2.07062 2.65867 2.07418 2.66775 2.06746 2.64498 2.07105 2.67104 2.07131 2.67507 2.07133 2.68476 2.67665 2.87253 2.07446 2.07455 2.07096 2.70633 2.06740 2.06988 2.08819 2.09459 2.08868 1.82318 2.16144 2.03479 2.07125 2.05460 1.93769 1.99835 1.88612 1.91254 1.85698 1.86518 2.16162 2.07762 2.04333 2.09962 2.10460 2.07883 2.15434 2.01616 2.11268 2.15384 2.05092 2.07843 2.00932 2.16450 2.10935 2.07991 2.14667 2.05638 2.05855 2.03113 2.19351 2.08860 2.10284 2.09174 2.10663 2.08822 2.08831 2.10016 2.08132 2.10167 2.10952 2.08099 2.09260 2.10150 2.10348 2.07795 2.08792 2.08786 2.10740 2.09316 2.09444 2.09555 2.10001 2.09104 2.09212 2.04398 2.11733 2.12159 2.12405 2.07684 2.08228 2.13088 2.07225 2.08000 2.08756 2.09758 2.09802 2.08719 2.11434 2.08165 2.14102 2.03822 2.10394 1.94530 1.94775 1.94571 1.87046 1.88094 1.86973 -3.13436 0.00445 2.80723 -1.29908 0.77697 -0.52688 1.65000 -2.55714 -3.12595 -0.00800 0.21192 -2.95332 3.14009 0.00069 0.00018 3.14128 0.64537 -2.53506 -1.57918 1.52357 2.69349 -0.48694 2.37176 -0.78723 -1.72132 1.40289 0.28396 -2.87502 -0.03342 3.11111 -3.13688 0.00765 -3.10899 0.03308 -0.00362 3.13845 3.11856 -0.03168 -0.00590 3.12704 -3.11996 0.03069 0.00445 -3.12809 -0.00268 3.13680 3.13620 -0.00750 -0.00082 -3.13895 3.14029 0.00217 -3.14107 -0.00144 0.00283 -3.14073 3.11456 -0.01356 -0.00461 -3.13272 -3.10626 0.05964 0.01199 -3.10530 0.00121 3.13935 -3.13822 -0.00007 0.00134 -3.14072 3.14080 -0.00126 0.00250 3.13465 -3.13045 0.00170 0.00039 -3.13778 3.13282 -0.00534 -0.00237 -3.13823 3.12566 -0.01020 -0.01285 3.14057 3.10479 -0.02498 -0.00059 3.14101 3.14147 -0.00011 0.00240 3.13634 -3.12975 0.00420 -0.00383 -3.13778 3.13433 0.00039 0.00196 3.13780 3.11790 -0.02945 0.00564 3.13535 -3.11023 0.01949 2.66865 -1.52391 0.56606 -0.49975 1.59087 -2.60233 -0.00022 -3.14130 3.14137 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000021 0.005999 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.761243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 26 26 26 7 41 4 10 28 9 25 5 6 27 7 8 13 14 9 12 29 11 15 16 12 17 30 18 31 19 32 21 33 22 34 24 35 23 36 23 37 21 22 26 38 39 40 25 42 43 44 45 46 1.3962 1.0134 1.4624 1.3996 1.0229 1.3847 1.3467 1.5359 1.5505 1.1103 1.4019 1.4359 1.4154 1.4169 1.437 1.3981 1.0964 1.437 1.4272 1.4252 1.431 1.4327 1.0953 1.4138 1.0986 1.4115 1.0957 1.4069 1.0976 1.4117 1.0941 1.3997 1.096 1.4134 1.0961 1.4156 1.0961 1.4207 1.4164 1.5201 1.0978 1.0978 1.0959 1.4321 1.094 1.0953 1.105 1.1084 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 7 4 4 10 9 2 2 2 5 5 6 4 4 7 4 4 13 1 1 5 5 5 12 3 3 7 2 2 15 9 9 12 8 8 11 6 6 18 6 6 19 10 10 21 10 10 22 11 11 24 13 13 23 14 14 23 21 21 22 15 15 20 16 16 20 18 18 19 17 17 25 3 3 24 20 20 20 44 44 45 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 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120.1821 120.2091 119.5877 121.1389 119.2734 122.665 116.7834 120.5516 111.4634 111.5983 111.4819 107.1664 107.7645 107.1275 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 41 41 10 10 10 28 28 28 4 4 28 28 25 25 9 9 2 2 6 6 27 27 2 2 5 5 27 27 4 4 8 8 4 4 7 7 4 4 14 14 4 4 13 13 1 1 5 5 5 5 29 29 3 3 7 7 2 2 16 16 2 2 15 15 9 9 17 17 9 9 12 12 6 6 31 31 6 6 32 32 10 10 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 37 22 22 26 26 21 21 26 26 21 21 21 22 22 22 17 17 42 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 7 7 4 4 4 4 4 4 10 10 10 10 9 9 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 5 9 5 6 27 5 6 27 15 16 15 16 7 11 24 43 7 8 7 8 7 8 13 14 13 14 13 14 1 9 1 9 12 29 12 29 18 31 18 31 19 32 19 32 3 11 3 11 11 30 11 30 12 17 12 17 21 33 21 33 22 34 22 34 8 30 8 30 24 35 24 35 23 36 23 36 23 37 23 37 20 38 20 38 20 39 20 39 25 42 25 42 19 40 19 40 18 40 18 40 15 38 15 38 16 39 16 39 44 45 46 44 45 46 3 43 3 -179.6095 0.2419 160.797 -74.4699 44.4739 -30.1111 94.6221 -146.4341 -179.0238 -0.3664 12.0977 -169.2449 179.9166 0.0383 0.0027 179.9847 36.977 -145.2578 -90.4872 87.278 154.3133 -27.9214 135.878 -45.1331 -98.6389 80.35 16.2658 -164.7452 -1.9183 178.2382 -179.724 0.4325 -178.118 1.9097 -0.2021 179.8257 178.6698 -1.8292 -0.334 179.167 -178.753 1.7767 0.2478 -179.2225 -0.1658 179.7167 179.6895 -0.428 -0.0475 -179.8516 179.9244 0.1202 -179.9633 -0.0753 0.165 -179.947 178.4507 -0.7713 -0.276 -179.4981 -177.9777 3.4243 0.6967 -177.9013 0.0654 179.8709 -179.811 -0.0055 0.072 -179.958 179.9501 -0.0798 0.1437 179.604 -179.3573 0.103 0.0278 -179.7727 179.4918 -0.3086 -0.1291 -179.802 179.0877 -0.5852 -0.7382 179.9431 177.88 -1.4387 -0.0368 179.962 179.9934 -0.0078 0.1351 179.6999 -179.3249 0.2399 -0.2205 -179.7852 179.5798 0.0151 0.1139 179.7858 178.6408 -1.6873 0.319 179.6348 -178.2041 1.1116 152.7428 -87.4724 32.2755 -28.7959 90.989 -149.2632 -0.0027 -179.984 179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819487 0.000000 2.783507 5.257377 0.000000 2.910451 1.487972 5.005632 0.000000 2.375113 2.465324 3.711731 1.519266 0.000000 3.347774 2.529444 5.537609 1.525726 2.488461 0.000000 1.370144 3.007863 2.432841 2.572869 1.387544 3.264184 0.000000 3.666834 3.633045 4.196707 2.519291 1.426792 3.403439 2.412567 0.000000 2.435373 4.386950 1.390739 3.894176 2.467694 4.548551 1.444047 2.806869 0.000000 4.071725 1.423724 6.637794 2.509575 3.795854 3.128274 4.414581 4.845058 5.807674 0.000000 3.718552 5.124216 2.465228 4.371525 2.855090 5.093958 2.468539 2.427521 1.419017 6.525198 0.000000 4.183420 4.795495 3.744595 3.806970 2.453592 4.598946 2.813303 1.374529 2.450389 6.092497 1.424327 0.000000 4.703975 3.657149 6.666146 2.524490 3.456271 1.402437 4.436798 3.925004 5.581490 3.958465 5.866103 5.123328 0.000000 3.010160 3.068855 5.325585 2.552305 3.183654 1.400802 3.396934 4.318254 4.640821 3.638007 5.472627 5.316829 2.422635 0.000000 4.557878 2.432414 7.173798 3.767533 4.888332 4.274206 5.211764 6.048808 6.566181 1.414590 7.454970 7.207679 5.188178 4.421989 0.000000 5.206474 2.483316 7.682544 2.956765 4.407122 3.364609 5.324585 5.177686 6.696717 1.409147 7.205776 6.519938 3.686678 4.178831 2.437467 0.000000 4.873044 6.512477 2.830906 5.805301 4.288006 6.480249 3.763267 3.760909 2.437683 7.921469 1.434066 2.518821 7.209150 6.770967 8.794911 8.627390 0.000000 5.553589 4.826579 7.472809 3.815714 4.646924 2.426703 5.435534 5.123197 6.512088 4.992224 6.842645 6.198234 1.397809 2.795842 6.062257 4.683776 8.108405 0.000000 4.218315 4.397083 6.308870 3.833652 4.448489 2.425197 4.627617 5.430643 5.728503 4.740712 6.510147 6.359970 2.795214 1.397466 5.419902 5.077896 7.723391 2.419511 0.000000 6.767944 4.237293 9.399844 5.176837 6.566487 5.451588 7.228519 7.482168 8.620573 2.818034 9.314175 8.779129 5.824895 5.854848 2.431681 2.433521 10.709673 6.527121 6.551467 0.000000 5.934774 3.710022 8.564495 4.927819 6.167540 5.299691 6.582602 7.251197 7.946326 2.430006 8.795012 8.462701 5.990681 5.472520 1.391695 2.800842 10.147085 6.741223 6.283555 1.404805 0.000000 6.443861 3.744548 8.993764 4.345572 5.798374 4.603528 6.673423 6.550115 8.055850 2.426911 8.588869 7.892230 4.760351 5.279137 2.798030 1.394564 10.005951 5.543596 5.992267 1.402337 2.418921 0.000000 5.358105 5.128431 7.319454 4.329753 5.054636 2.804236 5.517928 5.773082 6.579097 5.323795 7.131427 6.750147 2.423404 2.423634 6.164133 5.295991 8.345291 1.398349 1.398463 6.863287 6.873987 6.112394 0.000000 5.030129 7.101656 2.430913 6.573436 5.073714 7.181570 4.209704 4.851192 2.765670 8.524170 2.424618 3.749797 8.050668 7.232789 9.235492 9.387699 1.370270 8.872845 8.140510 11.323977 10.617027 10.751204 8.917191 0.000000 4.111228 6.514096 1.327844 6.190342 4.797237 6.730387 3.640502 4.990207 2.331045 7.910186 2.780752 4.202684 7.770353 6.555212 8.459219 8.921617 2.421354 8.547817 7.463241 10.679957 9.848676 10.247839 8.413257 1.436821 0.000000 8.230302 5.732079 10.876808 6.642056 8.049916 6.833428 8.722233 8.927343 10.114364 4.313119 10.801011 10.234659 7.071540 7.198481 3.799555 3.802501 12.195818 7.637861 7.752905 1.495124 2.517129 2.516696 7.961517 12.813604 12.158753 0.000000 3.975620 2.101396 5.840636 1.130873 2.157899 2.170866 3.445820 2.562597 4.612407 2.724744 4.800248 3.931046 2.583641 3.455587 4.114241 2.675216 6.210852 3.977124 4.590366 5.069269 5.088544 4.026131 4.800042 7.140769 6.939445 6.469025 0.000000 2.075336 1.028147 4.664867 2.111103 2.641676 2.902645 2.670765 3.982709 4.025747 2.067977 5.003618 4.965858 4.214940 2.990357 2.560180 3.344040 6.323919 5.248277 4.327089 4.744957 3.944961 4.490569 5.296261 6.724061 5.960547 6.215673 2.984471 0.000000 4.536795 3.876960 5.289125 2.669166 2.166376 3.499237 3.392666 1.092669 3.899501 4.862416 3.418840 2.138335 3.672602 4.660279 6.179208 4.893544 4.652658 4.915797 5.691226 7.277151 7.251066 6.203044 5.800971 5.833198 6.063262 8.659217 2.248531 4.462112 0.000000 5.271783 5.711131 4.628821 4.664925 3.440860 5.424762 3.901678 2.145706 3.432021 6.939126 2.171223 1.088382 5.744126 6.242057 8.108891 7.224097 2.754987 6.786255 7.213221 9.532429 9.314708 8.564196 7.457899 4.114054 4.862942 10.955377 4.588437 5.972545 2.472896 0.000000 5.303171 3.917914 7.111881 2.722124 3.631158 2.166326 4.829049 3.770073 5.901494 4.160070 5.968936 5.002469 1.087999 3.412207 5.500773 3.620935 7.301829 2.153079 3.883178 5.890755 6.227384 4.665197 3.405490 8.282255 8.157769 7.095020 2.311599 4.658059 3.226328 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6.824422 8.119396 9.677127 4.361130 10.378160 8.448941 10.589582 11.804880 10.100323 3.665580 2.523878 0.000000 8.941452 6.305083 11.362099 7.089550 8.484920 7.451432 9.242099 9.282143 10.599848 4.924991 11.243014 10.607805 7.696561 7.950708 4.623718 4.123803 12.624845 8.405193 8.634972 2.181953 3.441027 2.728425 8.853212 13.269212 12.647321 1.105044 6.724642 6.958232 8.943529 11.263820 7.577725 8.027608 5.572567 4.806756 13.249883 8.812642 9.204078 3.771393 2.521123 9.563436 9.831109 14.336937 13.301410 0.000000 8.682667 6.287583 11.233766 7.231089 8.649606 7.405502 9.222035 9.650555 10.624550 4.909700 11.450482 10.976102 7.814757 7.584512 4.356594 4.378244 12.831359 8.369790 8.151012 2.186221 3.087900 3.112384 8.531849 13.336747 12.558055 1.108431 7.129807 6.781592 9.458886 11.749510 7.945519 7.536040 5.183999 5.190011 13.562456 8.891261 8.527365 3.187932 3.226695 9.163719 9.518959 14.410912 13.112459 1.781228 0.000000 8.653385 6.291006 11.060526 7.369690 8.645713 7.898147 9.161006 9.605661 10.484741 4.925164 11.286820 10.855975 8.434426 8.224060 4.125821 4.622688 12.613204 9.227425 9.031316 2.182367 2.740965 3.428761 9.509395 13.091851 12.334006 1.105284 7.194296 6.712383 9.456857 11.613638 8.440515 8.059506 4.825821 5.559016 13.331488 9.801329 9.476338 2.545350 3.753078 10.271550 9.435151 14.135297 12.870815 1.785519 1.780975 0.000000 0.3231338 0.1147818 0.0972744 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= 286 286 286 286 286 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16109 LenP2D= 49900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1071.36800864172 -1071.50637427557 -0.138365633859 -1071.68837478870 -0.182000513129 -1071.70194065370 -0.013565864992 -1071.74276550979 -0.040824856097 -1071.74540402826 -0.002638518463 -1071.74552088110 -0.000116852845 -1071.74555620593 -0.000035324831 -1071.74558280674 -0.000026600806 -1071.74559668697 -0.000013880232 -1071.74559280731 0.000003879662 -1071.74559739177 -0.000004584460 -1071.74559752017 -0.000000128396 -1071.74559752166 -0.000000001492 -1071.74559752184 -0.000000000186 -1071.74559752188 -0.000000000032 -1071.74559752 16 1.067162111894e+03 -6.760870163455e+03 2.487980166853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55957095e+00 -3.29977027e-01 -1.64100128e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002168295 0.011373612 0.027553331 -0.007325969 -0.009642475 0.002863734 -0.022179866 -0.001758437 0.002943346 -0.006693442 0.013867834 -0.005658828 -0.003023834 -0.001952745 -0.017342486 -0.001769135 0.004645404 -0.010180929 0.015202235 0.001683029 -0.002632849 -0.011442189 -0.001783930 0.000388888 -0.007455528 0.002117036 0.010532827 0.021219767 0.005745258 0.001849230 0.006955834 -0.002417809 -0.010229480 0.016257224 0.000362500 -0.003837661 -0.000286955 -0.000996161 -0.002545324 0.001784888 0.005875402 0.010150990 0.002671790 -0.001040572 0.000148115 0.004929143 -0.003773564 -0.001979467 -0.011235719 -0.005947837 -0.015104398 -0.002536586 -0.008352383 -0.005935314 0.001114362 0.000210473 0.007850316 -0.007472243 0.002618358 -0.002507268 -0.001604866 0.001858197 0.003115514 -0.001522068 -0.001327125 -0.002019957 -0.002472017 -0.009539648 0.003749082 0.008340375 0.006721059 0.018491494 0.014841710 0.002047020 0.000529719 -0.010182015 0.001276702 -0.000359627 0.007951365 -0.001302612 0.013284000 0.001684708 0.001253084 -0.002883056 -0.001290367 -0.000446240 -0.001583180 0.002244205 -0.000999490 -0.004499136 -0.000327707 0.001793089 -0.006362876 -0.001002256 0.000246017 -0.000347426 0.005150221 0.002922382 0.004108250 0.001349561 -0.003122572 -0.003357712 0.002208867 -0.000695802 -0.003137809 -0.001883767 -0.004217236 -0.002839605 0.000271638 -0.000621338 0.005079982 -0.003059271 0.003316965 0.003060854 -0.003445417 -0.001994977 -0.003673994 -0.001485605 -0.004943423 0.002194889 0.001576966 -0.003041413 -0.009536934 0.004097601 0.000523442 0.000144928 -0.000837043 -0.000188339 -0.000280466 -0.001399845 -0.001541999 -0.004581080 -0.004735561 -0.003049640 0.002791832 -0.001014893 0.004240902 0.002585543 0.027553331 0.006737825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.75964728325 -1071.75967724551 -0.000029962254 -1071.75967673539 0.000000510121 -1071.75983479076 -0.000158055376 -1071.75984366753 -0.000008876767 -1071.75983571006 0.000007957473 -1071.75984494413 -0.000009234069 -1071.75984525769 -0.000000313561 -1071.75984525835 -0.000000000660 -1071.75984525853 -0.000000000177 -1071.75984525860 -0.000000000075 -1071.75984526 11 1.066263769283e+03 -6.709489362428e+03 2.462732664094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 V V V V V V V V V V -18.798005 -14.027007 -13.989943 -9.978741 -9.958935 -9.957639 -9.950621 -9.941437 -9.940852 -9.933645 -9.932039 -9.926220 -9.924586 -9.919401 -9.909894 -9.903379 -9.902589 -9.901861 -9.901285 -9.896894 -9.885002 -9.882029 -9.881368 -9.880075 -9.878329 -9.874098 -0.982586 -0.886975 -0.844731 -0.790531 -0.771991 -0.752335 -0.745786 -0.716393 -0.689166 -0.678159 -0.670038 -0.665667 -0.652218 -0.627047 -0.603313 -0.589467 -0.581506 -0.556357 -0.541789 -0.533890 -0.525010 -0.511958 -0.502331 -0.490598 -0.473085 -0.460866 -0.459037 -0.449412 -0.427277 -0.417196 -0.411418 -0.403587 -0.397147 -0.396572 -0.389216 -0.382567 -0.379655 -0.375561 -0.369195 -0.366823 -0.357627 -0.352668 -0.351776 -0.348568 -0.339493 -0.338191 -0.322529 -0.316572 -0.314507 -0.310584 -0.304357 -0.296905 -0.294292 -0.291278 -0.274343 -0.271737 -0.246213 -0.242440 -0.234114 -0.221436 -0.216366 -0.202213 -0.200286 -0.147169 -0.099901 -0.066010 -0.036159 -0.032331 -0.024457 -0.014861 0.003427 0.026152 0.053745 0.084000 0.093254 0.096898 0.102031 0.105624 0.106764 0.111160 0.113316 0.118083 0.118802 0.124843 0.128918 0.133568 0.138722 0.141800 0.148189 0.151647 0.158921 0.165750 0.166907 0.171553 0.177842 0.183156 0.185383 0.186247 0.193653 0.197077 0.206448 0.208984 0.218327 0.222615 0.225065 0.230459 0.235209 0.240496 0.243145 0.247674 0.251789 0.265108 0.268608 0.270549 0.274544 0.278229 0.280645 0.287726 0.294997 0.298048 0.299716 0.309855 0.315329 0.318234 0.323979 0.332215 0.334282 0.338390 0.342314 0.346938 0.348460 0.351211 0.355162 0.359193 0.360744 0.366807 0.368461 0.370203 0.372840 0.379444 0.382839 0.388316 0.393860 0.398063 0.403140 0.406657 0.407802 0.412495 0.419606 0.424132 0.427156 0.428090 0.436084 0.437984 0.439338 0.443183 0.450151 0.459671 0.465572 0.472091 0.477448 0.479715 0.495471 0.505338 0.515489 0.521649 0.524851 0.536201 0.544281 0.553170 0.560383 0.565793 0.569067 0.579841 0.583934 0.601698 0.615720 0.621765 0.626916 0.629732 0.643207 0.651736 0.653230 0.661050 0.666613 0.670874 0.686341 0.699084 0.705433 0.718501 0.727992 0.747470 0.751971 0.762713 0.768693 0.775615 0.781226 0.797895 0.823484 0.858749 0.881602 0.894191 0.906648 0.909824 0.915004 0.921694 0.928978 0.950960 0.957664 0.959707 0.967733 0.976537 0.978344 0.991018 1.006479 1.020385 1.032960 1.038287 1.053367 1.066014 1.074946 1.096860 1.102743 1.107402 1.126397 1.130908 1.141071 1.146548 1.155295 1.178243 1.194274 1.208208 1.215345 1.237303 1.268186 1.280213 1.288104 1.312942 1.339670 1.367903 1.390297 1.404156 1.438951 1.479773 1.501776 1.524639 1.627598 1.792670 22.265883 22.329643 22.376447 22.444232 22.532961 22.556629 22.562088 22.569082 22.581622 22.600110 22.602758 22.633135 22.643567 22.665682 22.679814 22.692019 22.696484 22.710098 22.728675 22.736206 22.771224 22.802664 22.811254 31.520183 31.596904 41.540410 29.116478 22.046047 22.045222 15.953385 15.955592 15.951380 15.957701 15.954371 15.953397 15.955292 15.953800 15.957130 15.954487 15.954362 15.954674 15.955827 15.954800 15.956161 15.955926 15.954310 15.956630 15.955308 15.955171 15.954898 15.954720 15.956491 2.504066 1.893868 1.777065 1.596207 1.509020 1.612576 1.582385 1.633026 1.680675 1.711167 1.599349 1.589163 1.587600 1.582568 1.568573 1.623618 1.558006 1.583955 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85947 0.94068 0.91587 1.17629 1.24446 1.04118 0.41081 0.47454 0.28407 1.15903 0.83121 0.80383 0.77807 0.96842 1.07034 1.09641 0.15201 0.30503 0.31375 1.15968 0.83042 0.87452 0.76332 1.00934 0.88508 1.04856 0.08058 0.26712 0.21249 1.17429 0.81394 0.71843 0.74515 0.85739 0.84023 0.91774 0.09072 0.04648 0.21379 1.17434 0.81385 0.74811 0.43218 0.89806 0.81136 0.88798 -0.16991 0.14309 -0.16025 1.17443 0.81388 0.75607 0.39570 0.76755 0.88745 0.91584 0.19447 -0.15430 -0.27734 1.17438 0.81370 0.76411 0.38519 0.91335 0.82816 0.80677 0.07617 0.15813 0.03595 1.17440 0.81397 0.75196 0.57372 0.92767 0.78299 0.89576 0.11413 0.22124 0.15729 1.17428 0.81375 0.75323 0.42641 0.91561 0.82283 0.87035 0.03366 0.20807 0.08676 1.17440 0.81413 0.76788 0.30241 0.83353 0.88339 0.85433 -0.07443 -0.06551 0.04635 1.17433 0.81386 0.75738 0.42025 0.91889 0.80243 0.89570 -0.16213 0.12114 -0.23189 1.17433 0.81404 0.74558 0.56790 0.91937 0.80734 0.90115 0.16878 0.22553 0.13850 1.17438 0.81405 0.75050 0.55532 0.77439 0.91338 0.92834 0.25042 0.06053 0.20984 1.17438 0.81400 0.75223 0.56522 0.75968 0.93144 0.92361 0.22376 0.10721 0.11284 1.17432 0.81413 0.74437 0.54326 0.91773 0.86267 0.85160 0.15542 0.15844 0.22604 1.17431 0.81411 0.74666 0.51771 0.90698 0.88251 0.84815 0.05549 0.19080 0.22413 1.17442 0.81400 0.75819 0.54134 0.92105 0.76529 0.91299 0.06490 0.20888 0.16777 1.17442 0.81415 0.75506 0.52319 0.76178 0.91976 0.92239 0.24351 0.09510 0.01977 1.17442 0.81413 0.75531 0.52757 0.75712 0.90866 0.93739 0.23791 -0.01774 0.14020 1.17438 0.81412 0.75225 0.38342 0.88438 0.86215 0.83912 -0.10740 -0.06259 0.01738 1.17441 0.81407 0.75233 0.53895 0.90930 0.86813 0.82956 0.07750 0.20877 0.19433 1.17440 0.81402 0.75028 0.55861 0.91285 0.85983 0.83386 0.13786 0.14831 0.21447 1.17442 0.81417 0.75508 0.53741 0.76238 0.92734 0.91218 0.23962 0.12752 -0.00686 1.17439 0.81416 0.75558 0.51591 0.94111 0.78908 0.88455 0.14511 0.19385 -0.03262 1.17442 0.81416 0.77008 0.49968 0.86913 0.78535 0.92582 0.15359 0.20639 0.17591 1.17421 0.81433 0.72346 0.72668 0.87939 0.92222 0.92356 0.16281 0.24265 0.24583 0.51487 0.25401 0.48547 0.15676 0.51564 0.25507 0.51415 0.24896 0.51652 0.26529 0.51310 0.23305 0.51619 0.26667 0.51951 0.24222 0.51406 0.23352 0.51640 0.26091 0.51618 0.26085 0.51719 0.26248 0.51743 0.26347 0.51607 0.25754 0.44906 0.16228 0.51301 0.25389 0.51623 0.23405 0.51098 0.27025 0.50830 0.26336 0.51068 0.27143 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 O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.479623 -0.478107 -0.131118 -0.418168 0.421205 0.526236 0.044080 -0.413126 -0.104949 0.463518 0.490054 -0.462509 -0.431151 -0.364376 -0.447992 -0.360853 -0.328822 -0.229130 -0.234969 0.442793 -0.367337 -0.404505 -0.243249 -0.181131 -0.374532 -0.815131 0.231118 0.357767 0.229290 0.236889 0.218188 0.253846 0.217142 0.238276 0.252420 0.222686 0.222966 0.220335 0.219101 0.226392 0.388664 0.233097 0.249713 0.218775 0.228337 0.217891 0.00000 1.97956963e+00 -3.21439331e-01 -3.75679748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0316 -0.8170 -0.9549 5.1861 -129.0898 -148.4313 -141.1736 7.1027 -1.3940 8.0389 10.4751 -8.8664 -1.6087 7.1027 -1.3940 8.0389 220.3061 -37.5487 4.3838 -9.9705 44.4252 -15.4219 31.6347 -19.1002 24.2255 1.4533 -9545.4205 -3139.4731 -1137.1072 278.9005 -70.6211 188.8466 2.1261 -123.2266 3.8241 -2404.5055 -1942.6843 -706.9420 131.1795 -51.3473 81.7372 0 -1071.7598453 8.389E-9 3.172E-5 7.7879894,-6.5919434,-1.196046,5.2806466,-1.0363771,5.976731 C01 [X(C23H20N2O1)] 1.9795696 -0.3214393 -0.3756797 @ -0.000023998 0.000023589 0.000043959 -0.000132786 0.000067603 -0.000015066 0.000021247 0.000028744 0.000043593 -0.000024917 -0.000002846 0.000117595 0.000027914 -0.000069683 -0.000080763 0.000038774 0.000003005 -0.000024780 0.000034734 -0.000042795 -0.000063470 -0.000002974 0.000031245 0.000048567 -0.000019783 -0.000025183 -0.000055576 0.000170902 -0.000068634 0.000021104 0.000001033 0.000005049 0.000006973 0.000007172 -0.000001676 0.000010115 -0.000010293 -0.000024653 0.000025732 -0.000021436 0.000005406 -0.000030030 -0.000055156 0.000032304 -0.000005619 -0.000003522 -0.000007416 -0.000004442 0.000016782 0.000005334 0.000017060 0.000004176 0.000021052 0.000000601 -0.000008961 -0.000015680 -0.000020393 0.000008122 -0.000012662 -0.000010783 0.000022900 -0.000035073 0.000018602 0.000035097 0.000032301 0.000000616 0.000010393 0.000030463 0.000013564 -0.000018121 -0.000016303 -0.000025048 -0.000006372 -0.000022739 -0.000035632 -0.000034663 0.000009819 -0.000000854 -0.000008701 -0.000011935 -0.000066703 -0.000030063 -0.000022545 0.000002480 0.000000008 -0.000005469 0.000004709 -0.000013608 -0.000000931 0.000007804 0.000005524 0.000005676 0.000009655 0.000008656 0.000010829 0.000007462 -0.000013865 -0.000004055 -0.000012050 -0.000008380 0.000015928 -0.000002626 -0.000005714 0.000001105 0.000004048 -0.000000777 0.000009878 0.000012422 0.000002965 0.000005159 -0.000008135 0.000000672 0.000000298 -0.000003749 0.000008658 0.000006004 0.000005629 -0.000001409 0.000013647 0.000002127 -0.000015950 0.000019270 0.000035429 -0.000011479 0.000001538 0.000000391 0.000001074 0.000001186 0.000001207 0.000014759 -0.000021722 0.000021911 0.000021471 0.000029277 0.000002925 0.000009895 -0.000003709 -0.000020563 320.25889999999976 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256755 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9590.inp" -scrdir="/scratch/" chk=000256755-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256755 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000040 0.151991 0.025556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.7330766806 300 704 300 90 90 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 46 46 46 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 0 320.25889999999976 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787155 0.000000 2.626251 5.145742 0.000000 3.029226 1.462444 4.973483 0.000000 2.464113 2.471513 3.684728 1.535850 0.000000 3.688385 2.534512 5.629758 1.550517 2.521831 0.000000 1.396194 2.958480 2.381622 2.592924 1.401896 3.400728 0.000000 3.735101 3.722729 4.178266 2.561532 1.435931 3.333553 2.420646 0.000000 2.396335 4.361504 1.384697 3.908149 2.471526 4.636231 1.436997 2.797028 0.000000 4.052833 1.399558 6.484714 2.525424 3.788602 3.284405 4.353023 4.905519 5.744993 0.000000 3.731056 5.189822 2.491744 4.430909 2.897306 5.136481 2.499626 2.446032 1.437006 6.543683 0.000000 4.237804 4.905575 3.758308 3.873843 2.495373 4.569436 2.844806 1.398051 2.457685 6.160804 1.431035 0.000000 5.028474 3.720544 6.718068 2.573262 3.441472 1.415430 4.529725 3.750731 5.604981 4.222428 5.807479 4.967674 0.000000 3.495256 3.041706 5.548557 2.578294 3.279329 1.416853 3.640242 4.301390 4.840676 3.763868 5.598793 5.347277 2.441715 0.000000 4.529079 2.437743 6.974522 3.810727 4.871194 4.572326 5.135826 6.070414 6.465219 1.427210 7.418557 7.222165 5.592119 4.778030 0.000000 5.241213 2.482387 7.601270 2.990376 4.454436 3.414971 5.323021 5.315957 6.705200 1.425154 7.308399 6.675782 3.889584 4.132074 2.442706 0.000000 4.831412 6.566706 2.851289 5.861029 4.326153 6.518111 3.772879 3.796239 2.438552 7.923061 1.432692 2.548004 7.146246 6.887193 8.723692 8.727205 0.000000 5.961465 4.904532 7.586679 3.879071 4.652797 2.458800 5.575351 4.929790 6.570038 5.313107 6.774079 6.003729 1.413801 2.826575 6.598357 4.899181 8.026269 0.000000 4.734617 4.406175 6.569760 3.877660 4.530270 2.453521 4.875866 5.358321 5.927928 4.951094 6.593691 6.319607 2.818248 1.411521 5.918603 5.089359 7.794594 2.445174 0.000000 6.814704 4.284348 9.280264 5.264727 6.619538 5.720796 7.227685 7.593277 8.601817 2.885655 9.371276 8.890782 6.267669 6.104892 2.469521 2.474578 10.743439 7.098350 6.950532 0.000000 5.928541 3.730625 8.375083 4.988751 6.169511 5.616895 6.526456 7.292744 7.859659 2.465066 8.772346 8.494319 6.454136 5.835073 1.406930 2.814679 10.087424 7.365509 6.824391 1.420726 0.000000 6.486621 3.760008 8.901438 4.401014 5.850270 4.735444 6.675355 6.684168 8.058277 2.461854 8.681499 8.039836 5.068981 5.329488 2.806291 1.411719 10.091761 5.911845 6.132588 1.416427 2.420550 0.000000 5.842062 5.184586 7.523029 4.392043 5.101282 2.841715 5.722063 5.627043 6.712410 5.622844 7.127146 6.611568 2.447607 2.452334 6.742857 5.425476 8.324435 1.413447 1.415610 7.413292 7.534165 6.400035 0.000000 4.926146 7.100483 2.438518 6.608596 5.101117 7.249391 4.199623 4.889295 2.763937 8.466356 2.448413 3.797121 8.043113 7.390935 9.098490 9.427758 1.399690 8.872832 8.283889 11.289249 10.486963 10.773095 8.984392 0.000000 3.971906 6.449942 1.346676 6.194996 4.804642 6.828707 3.617617 5.007401 2.337962 7.792475 2.815175 4.240917 7.818284 6.768472 8.274193 8.887485 2.447369 8.640798 7.700746 10.582989 9.668448 10.195777 8.589175 1.432127 0.000000 8.301047 5.804215 10.772591 6.757098 8.128349 7.134379 8.745491 9.062977 10.115251 4.405481 10.877298 10.368407 7.563113 7.481599 3.863961 3.870075 12.246184 8.282287 8.203805 1.520050 2.563959 2.563231 8.585479 12.791079 12.072520 0.000000 4.024319 2.092396 5.762053 1.110308 2.134197 2.153093 3.412315 2.613688 4.581982 2.720789 4.836124 3.998450 2.611541 3.441571 4.082841 2.756123 6.254535 4.018987 4.598287 5.126193 5.081789 4.101993 4.833059 7.156496 6.907416 6.555158 0.000000 1.991493 1.022882 4.460812 2.126979 2.594025 3.099328 2.551554 3.975222 3.905742 2.092655 4.953461 4.958844 4.429475 3.250246 2.618952 3.384121 6.245979 5.527699 4.630729 4.842873 4.019088 4.551319 5.612805 6.592799 5.786809 6.339064 2.947489 0.000000 4.624719 4.003508 5.274031 2.713461 2.172193 3.354673 3.404409 1.096391 3.893385 4.972850 3.437022 2.155647 3.389182 4.557161 6.249706 5.087112 4.695511 4.595991 5.512295 7.441510 7.344514 6.393660 5.533129 5.881909 6.086795 8.849943 2.345299 4.495650 0.000000 5.333080 5.843462 4.670134 4.731018 3.481605 5.350977 3.939892 2.169751 3.456309 7.028650 2.192621 1.095286 5.513844 6.220387 8.137579 7.408096 2.819938 6.485411 7.094810 9.663331 9.360084 8.739443 7.215893 4.204239 4.935691 11.108523 4.670181 5.981708 2.486684 0.000000 5.546732 3.996950 7.094173 2.768043 3.580270 2.179183 4.860628 3.568709 5.863066 4.415357 5.861326 4.810360 1.098602 3.438037 5.836671 3.896097 7.194221 2.177701 3.916800 6.322184 6.630718 5.026685 3.440897 8.224265 8.142251 7.578400 2.355599 4.819545 2.912272 5.201410 0.000000 2.734852 2.786099 4.975628 2.767580 3.290067 2.173741 3.263159 4.533913 4.485194 3.596370 5.482037 5.480128 3.432373 1.095696 4.359261 4.311848 6.724304 3.922226 2.181506 6.028317 5.512461 5.480740 3.447111 7.047349 6.244957 7.429958 3.798320 2.659660 4.992058 6.459178 4.339946 0.000000 4.055856 2.658503 6.407945 4.120757 4.897296 4.971345 4.861436 6.176353 6.093026 2.184428 7.173264 7.186382 6.153714 5.008211 1.097620 3.439350 8.391386 7.166286 6.204599 3.458310 2.173435 3.903816 7.191467 8.611342 7.679181 4.736720 4.576254 2.402907 6.534507 8.161562 6.472984 4.371433 0.000000 5.390246 2.753335 7.599050 2.681608 4.162473 2.876488 5.235497 4.816605 6.569147 2.193526 7.003732 6.211217 3.018458 3.843521 3.444589 1.094067 8.433064 4.055151 4.697874 3.451722 3.908083 2.165723 4.792511 9.253426 8.844764 4.728004 2.227195 3.754902 4.422523 6.851079 2.884028 4.282612 4.358678 0.000000 5.833793 7.344512 3.947213 6.517151 5.008957 7.146210 4.679672 4.200053 3.441627 8.670960 2.192296 2.817037 7.602949 7.632503 9.544517 9.364987 1.095957 8.457028 8.482299 11.453040 10.879793 10.725072 8.867272 2.174507 3.449265 12.942934 6.770127 7.124846 4.924508 2.646576 7.534569 7.582104 9.279976 8.985144 0.000000 6.992103 5.835427 8.502193 4.751852 5.492988 3.449568 6.504884 5.555337 7.426577 6.157315 7.474823 6.577686 2.179458 3.922640 7.468810 5.559281 8.682007 1.096101 3.440305 7.723097 8.140729 6.455821 2.179820 9.615292 9.498478 8.811025 4.699547 6.524933 5.055662 6.906853 2.505330 5.018259 8.109746 4.617484 9.002364 0.000000 5.057764 5.083412 6.833754 4.752380 5.309338 3.444608 5.415879 6.221697 6.394832 5.599706 7.182357 7.084370 3.914339 2.175329 6.381194 5.859458 8.297806 3.438647 1.096105 7.485343 7.259217 6.816718 2.179655 8.630300 7.931542 8.684668 5.566818 5.139366 6.483614 7.900279 5.012874 2.511143 6.555210 5.600311 9.043830 4.346752 0.000000 6.502111 4.600055 8.889659 5.943056 7.024172 6.597760 7.231238 8.189560 8.510381 3.451171 9.498673 9.329424 7.500000 6.699165 2.163728 3.912352 10.760360 8.384866 7.671661 2.179529 1.097751 3.420295 8.465555 11.055263 10.156518 2.769426 6.096564 4.709471 8.311321 10.222486 7.710589 6.259404 2.486197 5.005794 11.591919 9.183736 8.004215 0.000000 7.394661 4.643064 9.763490 5.043909 6.517858 5.212172 7.471380 7.201867 8.837945 3.447284 9.349948 8.580335 5.257603 5.892799 3.904026 2.165230 10.769765 5.974443 6.537040 2.174309 3.420194 1.097814 6.579852 11.539164 11.042536 2.767715 4.590377 5.508969 6.761592 9.188865 5.095167 6.205761 5.001578 2.471014 11.333316 6.344227 7.268176 4.334955 0.000000 6.808880 6.250922 8.398380 5.487952 6.158886 3.937623 6.725632 6.627617 7.647095 6.629063 8.034708 7.540844 3.442106 3.445278 7.695678 6.370617 9.164632 2.180917 2.183154 8.234357 8.412094 7.238326 1.095914 9.794621 9.411900 9.315131 5.907273 6.652311 6.512982 8.090801 4.347101 4.353194 8.149670 5.739027 9.675751 2.513557 2.512906 9.315826 7.334727 0.000000 1.013361 3.766738 1.962591 4.009525 3.238901 4.620235 1.918763 4.333377 2.289522 4.991177 3.725634 4.545679 5.930731 4.309129 5.319902 6.225695 4.575699 6.795026 5.432297 7.684367 6.705064 7.440577 6.585034 4.391865 3.249737 9.147905 4.977983 2.902696 5.320766 5.618640 6.462435 3.490937 4.700498 6.401308 5.643878 7.822832 5.620645 7.175042 8.373132 7.494737 0.000000 5.970848 8.187786 3.408368 7.696695 6.183263 8.317178 5.291531 5.894486 3.856911 9.548501 3.450954 4.714361 9.073530 8.436063 10.151958 10.515220 2.177098 9.862775 9.277642 12.359850 11.536944 11.856767 9.958546 1.094031 2.186354 13.857011 8.222437 7.663785 6.845956 4.954563 9.239850 8.089977 9.632262 10.336249 2.525641 10.573383 9.584963 12.077764 12.622103 10.728524 5.369670 0.000000 4.544132 7.169857 2.083901 7.057346 5.743276 7.656960 4.465288 6.060615 3.320866 8.470112 3.910390 5.335048 8.712834 7.452470 8.815228 9.642573 3.442366 9.485473 8.339341 11.196951 10.192461 10.912064 9.317093 2.201240 1.095326 12.662339 7.830507 6.408759 7.147920 6.023102 9.103148 6.824422 8.119397 9.677127 4.361130 10.378160 8.448942 10.589582 11.804879 10.100322 3.665580 2.523878 0.000000 8.941452 6.305083 11.362099 7.089551 8.484920 7.451433 9.242099 9.282143 10.599848 4.924991 11.243015 10.607805 7.696561 7.950709 4.623718 4.123804 12.624846 8.405193 8.634972 2.181953 3.441027 2.728425 8.853212 13.269213 12.647321 1.105044 6.724643 6.958233 8.943529 11.263820 7.577725 8.027609 5.572567 4.806757 13.249883 8.812642 9.204079 3.771394 2.521124 9.563436 9.831110 14.336937 13.301411 0.000000 8.682667 6.287583 11.233766 7.231089 8.649606 7.405502 9.222035 9.650555 10.624550 4.909700 11.450482 10.976102 7.814757 7.584512 4.356595 4.378244 12.831359 8.369789 8.151011 2.186221 3.087900 3.112384 8.531848 13.336748 12.558055 1.108431 7.129807 6.781592 9.458886 11.749510 7.945519 7.536040 5.183999 5.190011 13.562457 8.891260 8.527365 3.187933 3.226695 9.163718 9.518959 14.410913 13.112459 1.781228 0.000000 8.653385 6.291005 11.060526 7.369690 8.645712 7.898147 9.161006 9.605661 10.484741 4.925164 11.286820 10.855974 8.434426 8.224060 4.125821 4.622688 12.613204 9.227425 9.031315 2.182367 2.740966 3.428761 9.509395 13.091851 12.334006 1.105285 7.194296 6.712383 9.456856 11.613638 8.440515 8.059506 4.825821 5.559016 13.331488 9.801329 9.476338 2.545350 3.753078 10.271550 9.435151 14.135298 12.870815 1.785519 1.780976 0.000000 C23H20N2O 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 0 320.25889999999976 AuxInfo=1/0/N:26,23,18,19,24,13,14,17,21,22,12,15,16,8,25,20,6,11,10,5,4,9,7,3,2,1/E:(3,4)(6,7)(9,10)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2/rA:46ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s5;s3s7;s2;s9;s8s11;s6;s6;s10;s10;s11;s13;s14;;s15s20;s16s20;s18s19;s17;s3s24;s20;s4;s2;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s1;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231338 0.1147818 0.0972744 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= 19306 NPrTT= 99396 LenC2= 16109 LenP2D= 49900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1071.40964549399 -1071.53726250549 -0.127617011502 -1071.69924839718 -0.161985891688 -1071.71068695436 -0.011438557176 -1071.75616989727 -0.045482942912 -1071.75944753541 -0.003277638136 -1071.75960549005 -0.000157954644 -1071.75964109433 -0.000035604278 -1071.75964930076 -0.000008206429 -1071.75986011755 -0.000210816796 -1071.75987362091 -0.000013503355 -1071.75986875500 0.000004865911 -1071.75987425792 -0.000005502926 -1071.75987442297 -0.000000165050 -1071.75987442360 -0.000000000627 -1071.75987442369 -0.000000000088 -1071.75987442370 -0.000000000009 -1071.75987442 17 1.066263540627e+03 -6.709488868524e+03 2.462732376792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 8.00D+02 1.30D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.81D+02 2.26D+00. 138 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 6.92D-01 6.67D-02. 138 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.03D-04 1.67D-03. 106 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 7.28D-08 2.47D-05. 12 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 6.09D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 3.93D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 673 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.692 -19.568 235.863 -9.335 37.059 220.163 633.313 -56.116 431.329 -33.229 139.304 509.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8908.800S 2018-02-23T19:15:32.000+01:00 -18.79800 -14.02701 -13.98995 -9.97874 -9.95893 -9.95764 -9.95063 -9.94144 -9.94086 -9.93364 -9.93205 -9.92622 -9.92459 -9.91940 -9.90989 -9.90338 -9.90259 -9.90186 -9.90129 -9.89690 -9.88501 -9.88203 -9.88137 -9.88008 -9.87833 -9.87410 -0.98259 -0.88698 -0.84473 -0.79053 -0.77199 -0.75234 -0.74579 -0.71639 -0.68917 -0.67816 -0.67004 -0.66567 -0.65222 -0.62705 -0.60331 -0.58947 -0.58151 -0.55636 -0.54179 -0.53389 -0.52501 -0.51196 -0.50233 -0.49060 -0.47309 -0.46087 -0.45904 -0.44941 -0.42728 -0.41720 -0.41142 -0.40359 -0.39715 -0.39657 -0.38922 -0.38257 -0.37966 -0.37556 -0.36919 -0.36682 -0.35763 -0.35267 -0.35178 -0.34857 -0.33949 -0.33819 -0.32253 -0.31657 -0.31451 -0.31059 -0.30436 -0.29691 -0.29429 -0.29128 -0.27434 -0.27174 -0.24621 -0.24244 -0.23412 -0.22144 -0.21637 -0.20221 -0.20029 -0.14717 -0.09990 -0.06601 -0.03616 -0.03233 -0.02446 -0.01486 0.00342 0.02615 0.05374 0.08400 0.09325 0.09689 0.10202 0.10562 0.10676 0.11116 0.11331 0.11808 0.11880 0.12484 0.12891 0.13357 0.13872 0.14180 0.14818 0.15164 0.15892 0.16574 0.16690 0.17155 0.17784 0.18315 0.18538 0.18624 0.19365 0.19706 0.20645 0.20898 0.21833 0.22262 0.22506 0.23042 0.23521 0.24050 0.24313 0.24767 0.25177 0.26511 0.26861 0.27054 0.27453 0.27821 0.28063 0.28771 0.29498 0.29804 0.29972 0.30985 0.31533 0.31822 0.32397 0.33221 0.33429 0.33838 0.34230 0.34693 0.34846 0.35121 0.35515 0.35919 0.36073 0.36681 0.36846 0.37020 0.37284 0.37944 0.38284 0.38831 0.39386 0.39806 0.40313 0.40666 0.40780 0.41249 0.41958 0.42413 0.42715 0.42809 0.43608 0.43798 0.43932 0.44315 0.45014 0.45967 0.46557 0.47209 0.47744 0.47971 0.49548 0.50534 0.51548 0.52165 0.52485 0.53620 0.54429 0.55315 0.56039 0.56579 0.56907 0.57985 0.58394 0.60170 0.61572 0.62176 0.62693 0.62975 0.64321 0.65173 0.65322 0.66105 0.66661 0.67088 0.68632 0.69908 0.70543 0.71849 0.72799 0.74747 0.75198 0.76272 0.76869 0.77560 0.78122 0.79790 0.82346 0.85874 0.88159 0.89418 0.90664 0.90982 0.91498 0.92169 0.92897 0.95096 0.95766 0.95970 0.96773 0.97653 0.97833 0.99101 1.00647 1.02038 1.03296 1.03829 1.05335 1.06601 1.07491 1.09685 1.10274 1.10739 1.12640 1.13090 1.14107 1.14654 1.15527 1.17823 1.19426 1.20820 1.21534 1.23729 1.26817 1.28020 1.28810 1.31293 1.33965 1.36790 1.39031 1.40415 1.43896 1.47978 1.50179 1.52464 1.62759 1.79268 22.26588 22.32964 22.37645 22.44423 22.53296 22.55663 22.56209 22.56908 22.58162 22.60010 22.60275 22.63313 22.64356 22.66568 22.67981 22.69202 22.69648 22.71010 22.72867 22.73620 22.77122 22.80266 22.81125 31.52018 31.59690 41.54041 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 O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.479617 -0.478060 -0.131080 -0.418359 0.421129 0.526224 0.044176 -0.413006 -0.105082 0.463588 0.490069 -0.462508 -0.431136 -0.364339 -0.447917 -0.360972 -0.328829 -0.229107 -0.234950 0.442855 -0.367360 -0.404524 -0.243281 -0.181115 -0.374538 -0.815135 0.231133 0.357779 0.229260 0.236891 0.218179 0.253853 0.217141 0.238271 0.252419 0.222679 0.222952 0.220338 0.219097 0.226407 0.388658 0.233092 0.249722 0.218779 0.228335 0.217892 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 26 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.090959 -0.120281 -0.131080 -0.187226 0.421129 0.526224 0.044176 -0.183747 -0.105082 0.463588 0.490069 -0.225617 -0.212958 -0.110486 -0.230775 -0.122701 -0.076410 -0.006429 -0.011998 0.442855 -0.147023 -0.185427 -0.016875 0.051977 -0.124816 -0.150130 0.00000 1.97860433e+00 2.75182948e-01 4.15017593e-01 3.74692481e+02 -1.95684440e+01 2.35862511e+02 -9.33543324e+00 3.70591412e+01 2.20163400e+02 -6.1597 -5.2295 -1.8709 -0.0004 -0.0001 0.0005 19.1015 24.1868 25.8734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0510 23.9692 25.8015 35.1730 36.5678 50.8499 55.0620 96.6645 121.0863 151.6321 159.5801 198.9001 210.0897 223.1101 234.7541 262.3515 290.9604 325.6885 332.6628 349.6765 400.6677 409.3093 427.6041 440.8393 486.8555 493.4642 499.6574 500.8652 511.6094 542.3007 543.8756 574.2537 576.3973 590.4589 614.6776 624.4165 648.2670 676.6315 689.6807 704.3939 707.5231 736.8483 759.9144 765.1731 778.2100 788.7077 800.3858 804.3243 814.3687 821.0869 844.7628 847.0077 852.6223 873.9297 917.9440 923.8293 942.4591 949.3720 956.9639 965.3124 974.6959 984.1641 988.8917 989.9156 994.1859 1001.0069 1024.2854 1039.8984 1043.7045 1074.6911 1079.9964 1106.5084 1132.1433 1148.4014 1171.2599 1177.4591 1185.3498 1187.4567 1194.9346 1214.1406 1226.3706 1232.7435 1247.9690 1265.6861 1286.6613 1292.5311 1316.0734 1326.8186 1338.7745 1368.4040 1371.4743 1375.8170 1386.7896 1395.0360 1412.6107 1422.5054 1441.5637 1445.4477 1454.2489 1471.4855 1473.1375 1477.4369 1500.2914 1503.8965 1526.5442 1567.3830 1585.6063 1592.1212 1595.2146 1608.1930 1636.5150 1641.3014 2955.8469 2964.0525 3042.6412 3073.6294 3101.3071 3104.6803 3112.9075 3123.5283 3127.5031 3130.1490 3135.1370 3135.3685 3141.8666 3147.6565 3152.0243 3156.0480 3161.9171 3173.0098 3195.0919 3508.0171 2.8933 1.2931 3.5740 4.2181 5.4004 3.6992 4.6923 5.0755 4.7496 5.6906 5.3923 4.8721 5.1451 5.0310 4.4409 4.3552 4.9716 4.4014 4.4227 3.1916 2.8063 2.9208 3.8316 5.0474 3.8868 5.6575 3.8979 2.9284 2.6665 4.5616 1.4491 7.1244 3.9448 4.0076 6.3728 5.8217 5.7948 4.9547 5.3116 1.7396 2.7403 3.1406 1.4167 2.1727 1.5708 2.2989 3.4568 1.6011 1.4459 3.2382 2.2317 2.5851 1.3586 5.9772 1.4780 1.3290 1.4017 1.3641 1.3794 3.6481 1.3937 1.4290 1.3827 6.1524 1.3208 2.8370 2.3331 2.3439 1.5133 1.8502 2.8945 2.7310 1.4116 1.3462 1.1028 2.3399 1.6052 1.3041 1.1850 1.5430 2.6701 2.1728 2.1747 1.5486 1.5310 1.9413 1.3745 2.2160 1.3554 3.2369 2.7708 2.3216 5.2643 1.2288 1.9627 3.5214 2.1888 4.9843 3.5895 1.1122 1.0654 2.1893 3.3736 1.6678 2.8153 6.9741 4.2567 5.7805 6.0098 5.9987 6.5271 6.3271 1.0836 1.0389 1.0945 1.0992 1.0879 1.0863 1.0889 1.0857 1.0869 1.0964 1.0912 1.0879 1.0922 1.0952 1.0970 1.0935 1.1012 1.0986 1.0633 1.0782 0.0006 0.0004 0.0014 0.0031 0.0043 0.0056 0.0084 0.0279 0.0410 0.0771 0.0809 0.1136 0.1338 0.1476 0.1442 0.1766 0.2480 0.2751 0.2884 0.2299 0.2654 0.2883 0.4128 0.5779 0.5428 0.8117 0.5734 0.4328 0.4112 0.7904 0.2526 1.3842 0.7722 0.8232 1.4187 1.3374 1.4348 1.3365 1.4886 0.5085 0.8082 1.0047 0.4820 0.7495 0.5605 0.8426 1.3047 0.6103 0.5650 1.2863 0.9383 1.0927 0.5819 2.6897 0.7338 0.6683 0.7335 0.7244 0.7443 2.0029 0.7801 0.8155 0.7967 3.5521 0.7692 1.6749 1.4422 1.4934 0.9713 1.2591 1.9891 1.9700 1.0660 1.0460 0.8914 1.9114 1.3288 1.0834 0.9969 1.3401 2.3660 1.9455 1.9955 1.4617 1.4933 1.9109 1.4027 2.2985 1.4313 3.5711 3.0706 2.5891 5.9650 1.4090 2.3076 4.1983 2.6799 6.1357 4.4726 1.4188 1.3623 2.8156 4.4740 2.2224 3.8654 10.0946 6.3053 8.6332 9.0105 9.1407 10.2993 10.0423 5.5779 5.3778 5.9699 6.1185 6.1650 6.1695 6.2170 6.2407 6.2639 6.3291 6.3191 6.3008 6.3521 6.3930 6.4214 6.4176 6.4866 6.5165 6.3958 7.8174 0.5095 0.4686 0.5525 0.0473 0.5571 0.1195 0.5717 0.4530 1.8659 2.0008 0.5562 0.7138 0.4494 1.5971 4.1489 2.3431 3.3260 0.1036 4.1584 1.8993 0.4029 0.3305 2.7274 2.6378 11.2650 0.2907 22.6259 5.6838 15.0925 3.4275 94.4338 1.8649 12.6399 14.3031 0.4208 4.3557 5.7424 10.6781 13.0906 59.5662 2.1206 44.9306 65.3974 33.3761 12.5067 46.3001 19.9208 39.4823 44.2076 10.9113 22.2986 18.5486 3.4325 4.6633 3.5764 1.8177 0.2886 0.0382 0.3717 3.6679 0.4357 2.8116 0.9802 0.9483 0.4746 0.0141 7.0229 1.8836 19.0053 4.0533 53.8718 15.8956 13.3067 2.3971 1.5655 12.5417 19.0618 1.9945 19.4969 12.2923 0.7387 4.0106 9.6206 80.1917 46.7168 68.5009 5.0116 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