Gaussian 09 GINC-KIMIK2063 CBGUSER 000273581 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.25949999999983 0 1 AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26950.inp" -scrdir="/scratch/" chk=000273581.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 000273581 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 3 6 27 6 10 4 5 26 11 13 12 14 9 8 9 16 10 15 28 17 18 29 19 30 20 31 21 32 24 33 34 35 36 25 37 22 38 23 39 22 40 23 41 42 43 25 44 45 1.4929 1.405 1.0202 1.3531 1.3858 1.5218 1.5209 1.1349 1.4022 1.402 1.4048 1.4017 1.4428 1.4405 1.3749 1.4929 1.4263 1.4266 1.0851 1.4357 1.3973 1.0894 1.3963 1.0904 1.3977 1.0926 1.3986 1.0908 1.3735 1.0895 1.1005 1.0986 1.1006 1.3705 1.0899 1.3988 1.0884 1.399 1.0887 1.3985 1.0888 1.3972 1.0887 1.0881 1.0877 1.4256 1.0874 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 1 1 1 4 4 5 3 3 11 3 3 12 1 1 2 8 8 9 7 7 10 6 6 7 2 2 8 4 4 18 5 5 19 4 4 20 5 5 21 8 8 24 7 7 7 34 34 35 10 10 25 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 15 15 25 17 17 24 1 1 1 2 3 3 3 3 3 3 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 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 6 27 27 10 4 5 26 5 26 26 11 13 13 12 14 14 2 9 9 9 16 16 10 15 15 7 28 28 8 17 17 18 29 29 19 30 30 20 31 31 21 32 32 24 33 33 34 35 36 35 36 36 25 37 37 22 38 38 23 39 39 22 40 40 23 41 41 20 42 42 21 43 43 25 44 44 24 45 45 120.219 114.061 116.3738 117.9196 108.5507 110.3787 108.2131 113.7287 109.5742 106.2524 121.2292 118.9728 119.7549 119.1802 121.4371 119.2841 119.0809 118.024 122.7782 119.44 120.1736 120.3863 117.8529 123.7313 118.4158 119.3186 119.4254 121.2519 122.6675 117.5065 119.8247 120.0412 120.0186 119.9364 120.3016 120.1005 119.5978 120.0211 119.8584 120.1131 120.2213 120.3397 119.4338 120.9009 118.9027 120.1963 111.2896 112.8318 111.246 106.881 107.4479 106.844 119.8149 118.1003 122.0844 120.1392 119.8739 119.9869 120.2196 119.8066 119.9737 120.1551 119.8075 120.037 120.3067 119.6815 120.0109 119.8847 120.0544 120.0608 119.6533 120.1283 120.2175 120.3656 120.9086 118.7258 120.6781 120.6948 118.6271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 27 27 27 3 3 27 27 10 10 6 6 1 1 5 5 26 26 1 1 4 4 26 26 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 2 2 9 9 16 16 8 8 16 16 8 8 8 9 9 9 7 7 15 15 7 7 10 10 2 2 8 8 4 4 29 29 5 5 30 30 4 4 31 31 5 5 32 32 8 8 33 33 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 44 44 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 3 3 3 3 3 3 6 6 6 6 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 9 9 9 9 8 8 8 8 9 9 9 9 16 16 16 16 16 16 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 4 5 26 4 5 26 2 9 2 9 1 9 8 17 11 13 11 13 11 13 12 14 12 14 12 14 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 7 28 7 28 10 15 10 15 6 28 6 28 34 35 36 34 35 36 2 17 2 17 24 33 24 33 25 37 25 37 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 25 44 25 44 24 45 24 45 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 43 17 45 17 45 -85.7588 148.9691 33.0864 59.635 -65.6371 178.4803 -14.1194 169.6999 -158.7509 25.0685 -174.0954 1.8942 -1.3747 179.045 -79.8249 97.7792 43.4556 -138.9403 162.1909 -20.205 159.5193 -24.1192 37.2422 -146.3963 -83.3777 92.9837 178.2549 -2.4509 0.6693 179.9635 -178.3353 0.6769 -0.6952 178.317 177.623 -2.3318 1.1822 -178.7726 -177.6834 1.4845 -1.3257 177.8422 174.6613 -4.6176 -1.3684 179.3526 0.2363 -179.8512 -179.6692 0.2433 0.2417 179.5071 -179.853 -0.5876 59.6927 179.8389 -60.0938 -120.2119 -0.0657 120.0016 0.3262 179.8971 -179.5911 -0.0202 -179.8873 0.1458 0.0248 -179.9421 179.611 -0.5877 0.0183 179.8196 -0.232 179.742 -179.5268 0.4472 -0.2921 179.8411 179.663 -0.2038 0.284 -179.9473 -178.7257 1.0431 0.5826 -179.7675 -178.5929 1.057 -0.0268 -179.9713 179.9397 -0.0048 -0.0199 179.9235 -179.8131 0.1304 -0.1815 179.9397 179.8445 -0.0343 -0.4629 179.8773 179.4036 -0.2561 0.1555 -179.9657 -179.6127 0.2661 0.3185 179.978 -179.3302 0.3293 0.0245 -179.9201 179.9701 0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15444 LenP2D= 48150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.41D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00486 0.00540 0.00763 0.00858 0.01427 0.01502 0.01627 0.01641 0.01654 0.01674 0.01740 0.01882 0.01924 0.01947 0.01969 0.02006 0.02051 0.02062 0.02077 0.02087 0.02088 0.02100 0.02101 0.02104 0.02106 0.02109 0.02111 0.02113 0.02114 0.02117 0.02118 0.02121 0.02126 0.02168 0.02175 0.02273 0.02774 0.04868 0.06438 0.07224 0.07248 0.07298 0.13045 0.15629 0.15915 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16015 0.16017 0.16056 0.16386 0.20387 0.21310 0.21793 0.21993 0.22000 0.22012 0.22022 0.22164 0.22531 0.23466 0.23639 0.23895 0.24357 0.24772 0.25000 0.25036 0.25155 0.26184 0.29266 0.30374 0.31433 0.31834 0.32685 0.33339 0.33622 0.33670 0.33880 0.34532 0.34787 0.34823 0.34838 0.34871 0.34891 0.34957 0.34964 0.34968 0.35003 0.35034 0.35064 0.35109 0.35284 0.35491 0.35898 0.38289 0.38930 0.39047 0.39606 0.41372 0.41628 0.41731 0.41829 0.42038 0.43145 0.44698 0.45246 0.45449 0.45593 0.45715 0.45984 0.46094 0.46117 0.46212 0.47537 0.48439 0.49185 0.50316 0.53237 RFO step: Lambda=-3.40237380D-07. 1 2 3 0.00141604 0.00000125 0.00000000 0.00000370 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.79534 2.62807 1.92997 2.55194 2.62069 2.90756 2.90430 2.09321 2.68127 2.67858 2.68285 2.67822 2.73336 2.74266 2.62827 2.86308 2.73905 2.70084 2.07230 2.70371 2.66882 2.07315 2.66822 2.07066 2.66997 2.07196 2.67071 2.06976 2.64652 2.07033 2.09050 2.08368 2.09057 2.64412 2.06827 2.67358 2.07133 2.67289 2.07117 2.67226 2.07091 2.67027 2.07138 2.07094 2.07077 2.69862 2.07001 2.07110 2.14448 2.04726 2.05736 2.05897 1.91315 1.94785 1.81637 2.00906 1.87995 1.88588 2.12646 2.08011 2.07422 2.10526 2.10739 2.06780 2.06732 2.07386 2.14188 2.06339 2.11109 2.10870 2.05374 2.15239 2.07705 2.10161 2.08405 2.09753 2.14663 2.05991 2.07663 2.10467 2.08939 2.08903 2.10743 2.08710 2.08865 2.10617 2.07751 2.09938 2.10958 2.07675 2.09677 2.11085 2.08586 2.08648 1.94232 1.94004 1.94302 1.88334 1.86842 1.88363 2.10656 2.05296 2.12366 2.09777 2.09198 2.09342 2.10034 2.08855 2.09429 2.09665 2.09167 2.09487 2.09871 2.08987 2.09458 2.08687 2.09758 2.09873 2.08244 2.09980 2.10093 2.09332 2.09780 2.09206 2.10195 2.09274 2.08850 -1.71380 2.32259 0.29300 1.14401 -1.10279 -3.13238 -0.12675 3.03144 -2.98301 0.17518 -3.10576 0.01855 -0.01522 3.13079 -1.45967 1.60682 0.75298 -2.46371 2.85776 -0.35893 2.83094 -0.39135 0.63607 -2.58622 -1.46546 1.59543 3.06564 -0.09096 -0.00110 3.12549 -3.07179 0.05250 -0.00303 3.12126 3.07191 -0.06794 0.00921 -3.13064 -3.07597 0.05059 -0.01337 3.11319 3.11411 -0.02703 -0.01014 3.13191 0.00535 -3.13796 -3.13686 0.00301 -0.00234 3.13879 3.13987 -0.00218 1.04515 -3.13829 -1.03771 -2.09708 0.00267 2.10325 0.00338 3.14051 -3.13658 0.00056 -3.14080 0.00170 -0.00094 3.14156 3.13789 -0.00750 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0.00002 0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00012 -0.00020 0.00007 -0.00004 0.00020 -0.00016 0.00013 -0.00001 -0.00012 -0.00008 -0.00017 0.00025 0.00009 0.00023 -0.00032 -0.00005 -0.00023 0.00027 0.00006 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00029 0.00031 -0.00002 -0.00006 0.00009 0.00002 -0.00006 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00009 0.00006 0.00001 0.00004 -0.00005 -0.00010 0.00004 0.00006 0.00007 0.00027 -0.00034 -0.00007 0.00036 -0.00029 0.00269 0.00224 0.00200 0.00331 0.00286 0.00262 -0.00140 0.00130 -0.00193 0.00077 0.00210 -0.00071 0.00003 0.00038 0.00000 -0.00045 0.00044 -0.00001 0.00038 -0.00007 0.00026 -0.00017 -0.00020 -0.00063 0.00030 -0.00013 -0.00018 -0.00009 0.00028 0.00037 0.00013 0.00013 -0.00030 -0.00030 -0.00022 -0.00024 0.00019 0.00017 0.00020 0.00020 -0.00020 -0.00021 -0.00185 -0.00191 0.00098 0.00092 -0.00012 0.00006 -0.00004 0.00014 -0.00051 -0.00045 -0.00059 -0.00053 0.00054 0.00056 0.00052 0.00062 0.00064 0.00060 0.00039 0.00003 0.00021 -0.00015 -0.00013 -0.00007 0.00006 0.00011 -0.00021 -0.00028 0.00013 0.00006 -0.00015 -0.00009 -0.00024 -0.00019 -0.00016 -0.00005 -0.00013 -0.00003 0.00018 0.00010 0.00019 0.00011 0.00017 -0.00010 0.00017 -0.00009 0.00004 0.00006 -0.00001 0.00001 -0.00003 -0.00013 0.00004 -0.00006 0.00003 -0.00014 -0.00003 -0.00020 0.00012 0.00000 0.00001 -0.00011 -0.00004 0.00013 0.00003 0.00020 -0.00012 0.00000 0.00014 0.00026 -0.00006 0.00004 -0.00008 0.00003 0.00010 -0.00020 0.00012 0.00013 0.00009 0.00001 0.00044 -0.00034 -0.00002 0.00011 0.00005 0.00001 0.00004 0.00005 0.00006 -0.00009 -0.00021 0.00020 0.00008 0.00017 0.00011 0.00004 0.00004 0.00004 -0.00001 0.00002 0.00012 0.00000 -0.00015 0.00004 0.00010 0.00013 0.00007 -0.00014 0.00004 0.00001 0.00006 0.00008 0.00006 0.00014 0.00006 0.00007 0.00005 0.00006 0.00006 0.00031 0.00006 0.00005 0.00002 -0.00046 0.00029 -0.00015 0.00026 -0.00023 0.00003 0.00014 -0.00047 0.00025 0.00015 -0.00027 0.00009 0.00021 -0.00011 -0.00013 -0.00004 -0.00004 0.00004 -0.00006 0.00001 0.00006 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00013 -0.00022 0.00009 -0.00002 0.00020 -0.00018 0.00010 0.00001 -0.00011 -0.00010 -0.00019 0.00029 0.00007 0.00023 -0.00029 -0.00005 -0.00025 0.00030 0.00007 -0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00031 0.00034 -0.00003 -0.00005 0.00009 0.00001 -0.00006 0.00005 0.00005 -0.00004 0.00000 0.00003 -0.00010 0.00007 0.00001 0.00003 -0.00004 -0.00009 0.00004 0.00005 0.00007 0.00031 -0.00038 -0.00008 0.00040 -0.00032 0.00287 0.00266 0.00246 0.00230 0.00209 0.00190 -0.00220 0.00083 -0.00151 0.00151 0.00251 -0.00064 -0.00008 0.00027 0.00067 0.00022 0.00069 0.00024 0.00075 0.00030 0.00075 0.00032 0.00048 0.00005 0.00081 0.00038 -0.00015 -0.00004 0.00032 0.00043 0.00010 0.00002 -0.00034 -0.00042 -0.00027 -0.00020 0.00015 0.00022 0.00022 0.00027 -0.00018 -0.00013 -0.00213 -0.00217 0.00103 0.00098 -0.00004 0.00019 -0.00009 0.00014 -0.00063 -0.00059 -0.00058 -0.00054 0.00057 0.00059 0.00054 0.00052 0.00053 0.00049 0.00042 0.00007 0.00020 -0.00015 -0.00017 -0.00009 0.00006 0.00015 -0.00020 -0.00030 0.00014 0.00004 -0.00015 -0.00011 -0.00026 -0.00022 -0.00009 -0.00002 -0.00016 -0.00009 0.00017 0.00008 0.00026 0.00017 0.00015 -0.00006 0.00010 -0.00011 0.00004 0.00008 -0.00004 0.00000 -0.00004 -0.00015 0.00007 -0.00005 -0.00002 -0.00015 -0.00006 -0.00019 0.00006 -0.00006 -0.00001 -0.00014 0.00001 0.00014 0.00010 0.00023 -0.00009 0.00003 0.00012 0.00025 -0.00006 0.00006 -0.00009 0.00002 2.79544 2.62788 1.93009 2.55207 2.62078 2.90758 2.90474 2.09287 2.68125 2.67869 2.68290 2.67823 2.73339 2.74271 2.62833 2.86299 2.73884 2.70104 2.07237 2.70388 2.66893 2.07319 2.66826 2.07070 2.66996 2.07198 2.67084 2.06976 2.64636 2.07037 2.09060 2.08381 2.09064 2.64397 2.06831 2.67358 2.07139 2.67296 2.07123 2.67240 2.07097 2.67033 2.07143 2.07100 2.07083 2.69893 2.07007 2.07116 2.14450 2.04680 2.05765 2.05882 1.91341 1.94762 1.81640 2.00920 1.87949 1.88613 2.12661 2.07984 2.07432 2.10547 2.10728 2.06767 2.06728 2.07382 2.14192 2.06333 2.11109 2.10876 2.05378 2.15236 2.07704 2.10163 2.08401 2.09755 2.14676 2.05969 2.07672 2.10466 2.08959 2.08885 2.10753 2.08711 2.08854 2.10607 2.07732 2.09966 2.10964 2.07697 2.09647 2.11080 2.08561 2.08678 1.94239 1.94000 1.94304 1.88334 1.86840 1.88360 2.10654 2.05264 2.12399 2.09773 2.09193 2.09351 2.10035 2.08849 2.09434 2.09670 2.09163 2.09486 2.09874 2.08977 2.09466 2.08688 2.09761 2.09869 2.08235 2.09984 2.10098 2.09340 2.09811 2.09168 2.10187 2.09314 2.08818 -1.71093 2.32525 0.29546 1.14631 -1.10069 -3.13049 -0.12894 3.03227 -2.98452 0.17669 -3.10325 0.01791 -0.01530 3.13106 -1.45900 1.60704 0.75367 -2.46347 2.85852 -0.35863 2.83169 -0.39102 0.63655 -2.58616 -1.46466 1.59581 3.06550 -0.09099 -0.00077 3.12592 -3.07169 0.05252 -0.00337 3.12084 3.07164 -0.06814 0.00936 -3.13042 -3.07575 0.05086 -0.01355 3.11306 3.11198 -0.02920 -0.00911 3.13289 0.00531 -3.13777 -3.13695 0.00315 -0.00298 3.13820 3.13928 -0.00272 1.04572 -3.13770 -1.03717 -2.09656 0.00320 2.10374 0.00380 3.14058 -3.13637 0.00040 -3.14096 0.00161 -0.00088 -3.14148 3.13769 -0.00780 0.00067 3.13837 0.00358 3.14026 -3.12312 0.01356 0.00115 -3.13991 3.14093 -0.00013 0.00471 -3.13846 -3.11927 0.02074 0.00725 3.14158 -3.11919 0.01514 0.00028 -3.14089 3.14089 -0.00028 -0.00129 3.13939 -3.13883 0.00186 -0.00224 3.13738 -3.13892 0.00070 -0.00764 3.13896 3.13342 -0.00317 -0.00188 -3.14149 3.14130 0.00169 0.00348 3.14007 -3.13082 0.00576 0.00082 -3.13987 -3.14120 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.005228 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.777377e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 3 6 27 6 10 4 5 26 11 13 12 14 9 8 9 16 10 15 28 17 18 29 19 30 20 31 21 32 24 33 34 35 36 25 37 22 38 23 39 22 40 23 41 42 43 25 44 45 1.4792 1.3907 1.0213 1.3504 1.3868 1.5386 1.5369 1.1077 1.4189 1.4174 1.4197 1.4173 1.4464 1.4514 1.3908 1.5151 1.4494 1.4292 1.0966 1.4307 1.4123 1.0971 1.412 1.0957 1.4129 1.0964 1.4133 1.0953 1.4005 1.0956 1.1062 1.1026 1.1063 1.3992 1.0945 1.4148 1.0961 1.4144 1.096 1.4141 1.0959 1.413 1.0961 1.0959 1.0958 1.428 1.0954 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 6 6 1 1 1 4 4 5 3 3 11 3 3 12 1 1 2 8 8 9 7 7 10 6 6 7 2 2 8 4 4 18 5 5 19 4 4 20 5 5 21 8 8 24 7 7 7 34 34 35 10 10 25 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 15 15 25 17 17 24 1 1 1 2 3 3 3 3 3 3 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 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 6 27 27 10 4 5 26 5 26 26 11 13 13 12 14 14 2 9 9 9 16 16 10 15 15 7 28 28 8 17 17 18 29 29 19 30 30 20 31 31 21 32 32 24 33 33 34 35 36 35 36 36 25 37 37 22 38 38 23 39 39 22 40 40 23 41 41 20 42 42 21 43 43 25 44 44 24 45 45 122.8697 117.2992 117.8781 117.97 109.6155 111.6035 104.0702 115.1106 107.7135 108.0532 121.8373 119.1815 118.8443 120.6223 120.7446 118.4761 118.4487 118.8233 122.7208 118.2238 120.9564 120.8198 117.6709 123.3226 119.0064 120.4136 119.4071 120.1793 122.9931 118.0243 118.9821 120.5889 119.7132 119.6923 120.7469 119.5821 119.671 120.6747 119.0323 120.2855 120.8698 118.9888 120.1359 120.9429 119.5107 119.5463 111.2869 111.156 111.327 107.9077 107.0527 107.9239 120.6972 117.6258 121.6767 120.1932 119.8619 119.9443 120.3406 119.6652 119.9942 120.1292 119.8438 120.0269 120.247 119.7409 120.0108 119.569 120.1824 120.2485 119.3149 120.3098 120.3746 119.9386 120.1952 119.8662 120.4327 119.905 119.6623 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 27 27 27 3 3 27 27 10 10 6 6 1 1 5 5 26 26 1 1 4 4 26 26 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 2 2 9 9 16 16 8 8 16 16 8 8 8 9 9 9 7 7 15 15 7 7 10 10 2 2 8 8 4 4 29 29 5 5 30 30 4 4 31 31 5 5 32 32 8 8 33 33 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 44 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 3 3 3 3 3 3 6 6 6 6 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 9 9 9 9 8 8 8 8 9 9 9 9 16 16 16 16 16 16 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 4 5 26 4 5 26 2 9 2 9 1 9 8 17 11 13 11 13 11 13 12 14 12 14 12 14 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 7 28 7 28 10 15 10 15 6 28 6 28 34 35 36 34 35 36 2 17 2 17 24 33 24 33 25 37 25 37 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 25 44 25 44 24 45 24 45 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 43 17 45 17 -98.1933 133.0747 16.7874 65.5469 -63.185 -179.4723 -7.2621 173.689 -170.9138 10.0372 -177.9469 1.0627 -0.8721 179.381 -83.6332 92.064 43.1427 -141.1602 163.7378 -20.565 162.2008 -22.4226 36.4441 -148.1793 -83.965 91.4116 175.6484 -5.2114 -0.0628 179.0773 -176.0006 3.0079 -0.1736 178.8349 176.0075 -3.8925 0.5278 -179.3722 -176.2402 2.8987 -0.7662 178.3727 178.4253 -1.5487 -0.5808 179.4452 0.3065 -179.7919 -179.729 0.1727 -0.1343 179.8396 179.9012 -0.125 59.8828 -179.8106 -59.4563 -120.1536 0.153 120.5073 0.1935 179.938 -179.7125 0.032 -179.9543 0.0975 -0.0539 -180.0021 179.7876 -0.4299 0.0304 179.8129 0.2133 179.9298 -178.927 0.7895 0.0712 -179.9024 179.9711 -0.0025 0.2603 -179.8254 -178.7358 1.1785 0.4068 180.0026 -178.7222 0.8735 0.0136 -179.9641 179.9618 -0.016 -0.0718 179.8825 -179.8454 0.1089 -0.1269 179.7671 -179.8431 0.0509 -0.4411 179.8526 179.5325 -0.1739 -0.1081 -180.002 179.9777 0.0838 0.2047 179.9108 -179.39 0.3162 0.05 -179.9045 -179.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.25949999999983 AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377567 0.000000 1.492891 2.832396 0.000000 2.447450 3.486548 1.521761 0.000000 2.474481 4.160269 1.520872 2.547837 0.000000 1.404983 1.353087 2.512778 3.240522 3.731448 0.000000 3.693625 2.849338 4.942654 5.487567 6.101334 2.431987 0.000000 4.191143 2.467517 5.134757 5.664526 6.402415 2.789401 1.440493 0.000000 2.441371 2.454822 3.814709 4.412714 4.888238 1.442754 1.374906 2.431524 0.000000 3.634103 1.385825 4.218011 4.767501 5.526118 2.346776 2.455435 1.426301 2.783380 0.000000 3.203065 4.712112 2.548407 1.402166 3.022636 4.187540 6.290016 6.694639 5.109719 5.968993 0.000000 3.756097 5.251652 2.523902 2.943940 1.404849 4.980981 7.395079 7.610437 6.195075 6.619438 3.140304 0.000000 3.337293 3.420761 2.519570 1.401990 3.732358 3.623239 5.606782 5.490016 4.800812 4.474359 2.425466 3.994573 0.000000 2.831368 4.657234 2.549844 3.788260 1.401734 4.041689 6.166757 6.619117 4.949627 5.924057 4.146129 2.421758 4.999115 0.000000 5.614703 3.742098 6.506333 6.987304 7.780094 4.213235 2.528318 1.426577 3.760517 2.450709 8.038950 8.964604 6.661070 7.982050 0.000000 4.928852 4.342191 6.283749 6.778432 7.357363 3.811394 1.492883 2.542732 2.489089 3.830754 7.420289 8.680215 6.942187 7.285583 2.984849 0.000000 4.787505 2.412334 5.039444 5.507524 6.313556 3.645654 3.776333 2.476335 4.218968 1.435650 6.815018 7.243904 4.938958 6.816543 2.819194 5.018656 0.000000 4.434238 5.637638 3.828698 2.424922 4.374789 5.215480 7.098966 7.459256 6.030205 6.769121 1.397310 4.271025 2.797532 5.529651 8.719309 8.155768 7.523115 0.000000 4.883968 6.489092 3.813465 4.309339 2.429514 6.159776 8.525757 8.800463 7.295999 7.842218 4.297452 1.396261 5.375668 2.795143 10.155713 9.755823 8.460685 5.343720 0.000000 4.532308 4.615517 3.809753 2.424832 4.891312 4.775522 6.502962 6.402760 5.771760 5.499524 2.797198 4.931999 1.397665 6.193997 7.470967 7.724688 5.881313 2.421094 6.242160 0.000000 4.216646 6.021168 3.831693 4.924450 2.427843 5.431349 7.488926 7.962489 6.276280 7.268272 5.077373 2.793057 6.158758 1.398580 9.303791 8.542399 8.101175 6.392402 2.417343 7.279615 0.000000 4.982785 5.600242 4.322814 2.801621 5.152492 5.465021 7.197163 7.332882 6.324653 6.570018 2.423209 5.047858 2.423399 6.417519 8.465790 8.298755 7.120831 1.398811 6.229658 1.398453 7.381505 0.000000 5.072666 6.820581 4.329164 5.138458 2.809229 6.351874 8.570858 8.959870 7.334528 8.129943 5.143168 2.423443 6.319960 2.424951 10.312287 9.698497 8.846901 6.315843 1.399001 7.304437 1.397202 7.304179 0.000000 6.375226 4.196481 7.027130 7.473734 8.317265 5.007411 3.774090 2.436028 4.866682 2.811709 8.643366 9.397815 6.951809 8.621564 1.373520 4.358265 2.429864 9.276926 10.602585 7.728876 9.924953 8.866970 10.845747 0.000000 6.021137 3.667330 6.385772 6.816783 7.660261 4.773697 4.266052 2.826826 5.050103 2.428117 8.091242 8.612040 6.180243 8.096933 2.428718 5.215545 1.370464 8.728702 9.818507 6.997975 9.373598 8.245241 10.167318 1.425621 0.000000 2.139124 2.408546 1.134908 2.181971 2.137102 2.640015 4.975334 4.858061 4.070262 3.722356 3.454531 2.958227 2.616910 3.058747 6.134076 6.415584 4.288957 4.596305 4.206489 4.006330 4.279510 4.817068 4.746858 6.461321 5.656128 0.000000 1.020218 3.252385 2.124032 2.704956 2.784005 2.070825 3.966788 4.738432 2.603876 4.407221 3.000339 3.989488 3.764561 3.002569 6.157330 4.988766 5.649832 4.189203 5.016823 4.765842 4.275642 4.942523 5.136395 7.049344 6.827855 3.026812 0.000000 2.653866 3.416580 4.128491 4.683863 4.992234 2.190242 2.148428 3.429596 1.085078 3.867286 5.106799 6.302454 5.292304 4.899886 4.668078 2.716992 5.302558 6.028715 7.303471 6.186852 6.137149 6.517649 7.235792 5.857045 6.121006 4.624540 2.401065 0.000000 3.243472 5.179786 2.759878 2.163624 2.758880 4.445435 6.543255 7.114393 5.253599 6.481919 1.089408 2.905984 3.413609 3.631225 8.507459 7.589115 7.439552 2.158379 3.832863 3.886592 4.405998 3.409651 4.493072 9.211736 8.728808 3.817829 2.815840 5.062377 0.000000 4.120980 5.338142 2.720921 2.622133 2.167763 5.224977 7.648977 7.753969 6.506645 6.679344 2.820223 1.090434 3.416266 3.412721 9.071991 8.981683 7.185605 3.705509 2.154663 4.176025 3.883437 4.298541 3.408361 9.416945 8.551327 3.046082 4.395205 6.700029 2.910207 0.000000 3.462379 2.832844 2.710407 2.164371 4.022291 3.431255 5.298363 4.924089 4.682547 3.751213 3.415368 4.404871 1.092572 5.203279 6.003056 6.709230 3.996321 3.889939 5.779920 2.163203 6.409906 3.413810 6.657308 6.135709 5.241711 2.351984 4.124801 5.367915 4.316163 3.901276 0.000000 2.482778 4.243148 2.769097 4.132553 2.167777 3.496628 5.371526 5.915461 4.200581 5.391006 4.596220 3.414948 5.276910 1.090763 7.254035 6.406089 6.394690 5.988638 3.885627 6.524987 2.155256 6.827491 3.408295 7.982503 7.598842 3.218180 2.661695 4.117487 4.126490 4.321215 5.379220 0.000000 6.258021 4.631607 7.293169 7.764325 8.534693 4.875900 2.763861 2.173580 4.126519 3.435552 8.716812 9.770956 7.509658 8.643250 1.089472 2.628101 3.908654 9.373927 10.939464 8.265990 9.949180 9.170324 11.024320 2.139810 3.420122 7.025661 6.674672 4.863921 9.126864 9.923669 6.934294 7.840676 0.000000 5.623123 4.848421 6.903794 7.201851 8.090111 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AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355220 0.000000 1.479231 2.841548 0.000000 2.466491 3.672698 1.538616 0.000000 2.494837 4.063124 1.536889 2.595448 0.000000 1.390717 1.350428 2.520955 3.393070 3.677679 0.000000 3.715231 2.881204 4.980970 5.690511 6.064117 2.462390 0.000000 4.199901 2.492644 5.167673 5.884840 6.329551 2.809604 1.451351 0.000000 2.442510 2.455098 3.825759 4.564852 4.850961 1.446430 1.390820 2.439268 0.000000 3.616943 1.386810 4.228069 4.967944 5.417100 2.345977 2.482164 1.449441 2.782819 0.000000 3.281890 4.944226 2.585288 1.418865 3.095332 4.405574 6.589015 7.001152 5.355541 6.234067 0.000000 3.801313 5.208683 2.569131 3.029960 1.419704 4.981202 7.413786 7.592054 6.211543 6.561531 3.234744 0.000000 3.321152 3.663053 2.550138 1.417443 3.802180 3.771612 5.810582 5.746955 4.933007 4.741190 2.441888 4.127336 0.000000 2.855144 4.451942 2.568586 3.847335 1.417252 3.901106 6.007092 6.406621 4.818177 5.683258 4.250844 2.437796 5.065323 0.000000 5.626274 3.770875 6.542628 7.219127 7.699580 4.235958 2.535381 1.429224 3.772479 2.480445 8.363344 8.936399 6.939860 7.749747 0.000000 4.969739 4.396156 6.337054 6.987457 7.345311 3.860158 1.515078 2.581484 2.527656 3.886328 7.734971 8.723430 7.141482 7.153351 3.017665 0.000000 4.770294 2.415528 5.054730 5.715501 6.191256 3.644062 3.790743 2.481441 4.213559 1.430743 7.078641 7.165391 5.247978 6.554826 2.835730 5.062280 0.000000 4.504802 5.932017 3.879865 2.459086 4.474694 5.466387 7.459724 7.848998 6.314071 7.118668 1.412278 4.417229 2.821476 5.656344 9.143499 8.532848 7.889507 0.000000 4.944062 6.390913 3.869881 4.418862 2.461473 6.129434 8.492112 8.709177 7.282117 7.709571 4.435533 1.411962 5.529749 2.817506 10.040063 9.748839 8.289373 5.544789 0.000000 4.536083 4.916768 3.857616 2.459429 4.990435 4.972225 6.785191 6.756372 5.963328 5.857144 2.822889 5.106630 1.412887 6.292598 7.864559 8.002509 6.299258 2.444558 6.452947 0.000000 4.260400 5.793149 3.871384 5.016167 2.461986 5.290390 7.296935 7.699359 6.137015 6.979762 5.223230 2.819557 6.263130 1.413281 9.001931 8.373184 7.770893 6.574854 2.440170 7.428688 0.000000 5.025535 5.925896 4.382194 2.845831 5.267187 5.709914 7.552226 7.745837 6.586267 6.961653 2.450697 5.231534 2.449834 6.544639 8.923918 8.660180 7.556259 1.414795 6.464119 1.414099 7.567150 0.000000 5.135908 6.646944 4.387391 5.253797 2.852265 6.266036 8.449035 8.764652 7.257911 7.900235 5.305678 2.451918 6.464080 2.450711 10.077818 9.600978 8.567313 6.532718 1.414431 7.504066 1.413045 7.538529 0.000000 6.401381 4.238750 7.078418 7.726250 8.234884 5.047033 3.809137 2.462192 4.900119 2.852946 8.981961 9.361297 7.273042 8.381810 1.400476 4.418118 2.453837 9.727999 10.463987 8.177651 9.600229 9.370752 10.580644 0.000000 6.037190 3.703124 6.431623 7.060548 7.563478 4.804558 4.298433 2.848083 5.073898 2.459421 8.403968 8.556529 6.517067 7.847776 2.448855 5.273172 1.399207 9.155247 9.657622 7.461083 9.038829 8.741278 9.884236 1.428048 0.000000 2.052257 2.288404 1.107681 2.152065 2.155023 2.526314 4.894047 4.769232 3.965469 3.612349 3.448806 3.018023 2.605359 3.072514 6.053079 6.355353 4.204969 4.605380 4.274769 4.012905 4.316455 4.833986 4.809340 6.401117 5.602336 0.000000 1.021294 3.263389 2.148702 2.811992 2.830740 2.074948 3.981973 4.757213 2.598111 4.416025 3.188909 4.086152 3.830926 3.011896 6.178708 5.010678 5.663236 4.370526 5.125134 4.862226 4.316919 5.088975 5.225690 7.094725 6.870693 2.973713 0.000000 2.668519 3.427019 4.142479 4.802556 4.992205 2.202811 2.161108 3.444897 1.096612 3.878239 5.322504 6.350919 5.370603 4.834470 4.686069 2.741175 5.308820 6.262937 7.342157 6.307887 6.077411 6.710250 7.231936 5.899286 6.155350 4.539359 2.385119 0.000000 3.368382 5.381353 2.798642 2.181696 2.816561 4.665317 6.848525 7.403988 5.520743 6.714079 1.097063 2.941474 3.437851 3.746262 8.810202 7.921605 7.654392 2.175546 3.920242 3.919848 4.554496 3.442107 4.632652 9.515967 8.994726 3.819911 3.054287 5.324829 0.000000 4.166627 5.383600 2.769336 2.702760 2.179943 5.285748 7.747699 7.834956 6.582056 6.724288 2.874890 1.095744 3.570836 3.432872 9.154127 9.101786 7.223675 3.826255 2.173943 4.371912 3.915277 4.483560 3.441481 9.500463 8.618614 3.119280 4.505594 6.785610 2.878642 0.000000 3.409998 3.026648 2.727660 2.172502 4.070983 3.508857 5.416726 5.102630 4.733823 3.961987 3.432828 4.517320 1.096434 5.238369 6.203221 6.822389 4.273736 3.917765 5.904823 2.181950 6.475853 3.444807 6.764378 6.387718 5.530747 2.336411 4.138920 5.375541 4.340526 4.046918 0.000000 2.471379 3.980218 2.758298 4.154525 2.170899 3.283864 5.130854 5.630124 3.988255 5.090157 4.669100 3.428684 5.292003 1.095270 6.954384 6.196134 6.087194 6.071221 3.912602 6.564149 2.179738 6.898183 3.443055 7.686566 7.302815 3.197454 2.592703 3.978868 4.230491 4.335969 5.363610 0.000000 6.284725 4.670677 7.340132 8.002641 8.473532 4.911817 2.778319 2.187590 4.153719 3.474375 9.058158 9.762599 7.779429 8.431512 1.095569 2.661719 3.931265 9.813368 10.846523 8.649530 9.667210 9.631692 10.811828 2.162136 3.440838 6.953225 6.705048 4.894641 9.456675 10.022008 7.117569 7.559978 0.000000 5.653065 4.908895 6.961369 7.429639 8.099641 4.505338 2.176275 2.901199 3.261746 4.253685 8.170513 9.437400 7.406750 8.042958 3.005908 1.106244 5.289269 8.821143 10.540536 8.122609 9.312797 8.803381 10.492134 4.342209 5.325862 6.946874 5.707806 3.511956 8.463789 9.716171 7.067321 7.135868 2.463556 0.000000 4.944519 4.894125 6.392960 7.006783 7.296636 4.074976 2.171891 3.498514 2.630849 4.654031 7.572208 8.678899 7.323161 7.026549 4.103205 1.102633 5.939626 8.362016 9.650114 8.141369 8.195108 8.630157 9.442431 5.501695 6.286159 6.595858 4.761020 2.377114 7.643555 9.105915 7.162241 6.057057 3.754141 1.785974 0.000000 5.646029 4.915311 6.990497 7.795979 7.887746 4.508206 2.176805 2.898998 3.264224 4.255101 8.602490 9.287500 7.982178 7.549629 2.998712 1.106282 5.289536 9.481567 10.231505 8.926050 8.684629 9.634938 9.970012 4.336074 5.322868 6.926003 5.742752 3.514564 8.739465 9.740867 7.585462 6.535237 2.450943 1.779159 1.786189 0.000000 4.834184 2.602322 4.789512 5.403724 5.851613 3.948337 4.647586 3.461145 4.818522 2.167287 6.813350 6.656595 4.866601 6.351526 3.929977 6.013532 1.094481 7.613484 7.762552 5.934494 7.506367 7.240442 8.150720 3.457276 2.182665 3.803762 5.806735 5.885382 7.427534 6.630991 3.823179 6.056452 5.025542 6.283114 6.819175 6.283967 0.000000 5.307373 6.923102 4.759159 3.449674 5.142770 6.343865 8.272673 8.774917 7.084153 8.118898 2.176578 4.973387 3.917569 6.221716 10.082978 9.250527 8.945108 1.096099 5.921042 3.438801 7.001865 2.179731 6.874840 10.730520 10.206584 5.575602 5.009673 6.894855 2.501495 4.431864 5.013847 6.674957 10.700442 9.540898 8.974512 10.215580 8.693092 0.000000 5.919057 7.296261 4.741455 5.059667 3.450133 7.106435 9.505818 9.674312 8.298915 8.613419 4.955035 2.174104 6.058069 3.913487 10.992609 10.786198 9.105038 5.873946 1.096015 6.828886 3.435518 6.752322 2.179869 11.354314 10.476091 5.092983 6.101326 8.369565 4.490359 2.496827 6.476855 5.008533 11.829940 11.549007 10.695841 11.290389 8.495399 6.156088 0.000000 5.352697 5.321932 4.725627 3.449219 5.925996 5.572088 7.163485 6.970637 6.518958 6.064938 3.918755 6.033746 2.176747 7.225728 7.934108 8.362746 6.314282 3.439263 7.377725 1.095876 8.382772 2.179807 8.455715 8.108510 7.354625 4.690028 5.757414 6.964958 5.015706 5.253315 2.511256 7.457018 8.731998 8.362967 8.603619 9.280459 5.924926 4.346698 7.711718 0.000000 4.881253 6.344439 4.743165 5.969366 3.450540 5.781977 7.533045 8.004320 6.442300 7.421726 6.172905 3.915649 7.217623 2.176199 9.252754 8.481808 8.249125 7.532602 3.435948 8.411200 1.096127 8.553100 2.178893 9.901027 9.440136 5.154243 4.861997 6.310801 5.453710 5.011371 7.384224 2.506975 9.841076 9.485012 8.256024 8.680819 8.073375 7.923440 4.345145 9.363150 0.000000 6.079886 6.911933 5.477884 3.941723 6.336219 6.712342 8.418528 8.608551 7.509706 7.871374 3.444023 6.219487 3.443942 7.611980 9.725207 9.456505 8.416585 2.182117 7.393270 2.182197 8.598486 1.095893 8.508200 10.148041 9.538144 5.907860 6.095262 7.604075 4.346724 5.416514 4.352240 7.973894 10.401054 9.509884 9.412864 10.465413 8.105360 2.512889 7.588989 2.514541 9.587314 0.000000 6.200588 7.690775 5.483032 6.319875 3.948066 7.313154 9.434954 9.761086 8.258645 8.913850 6.292914 3.445513 7.523725 3.445291 11.052061 10.545077 9.550583 7.462702 2.183076 8.526192 2.182521 8.503967 1.095802 11.543538 10.844399 5.878957 6.248566 8.194326 5.565473 4.346388 7.829191 4.350673 11.771290 11.467672 10.358081 10.863933 9.118365 7.718065 2.515369 9.476096 2.515390 9.438570 0.000000 7.485721 5.333871 8.172957 8.800850 9.322004 6.122812 4.700570 3.454896 5.885169 3.948307 10.052833 10.442523 8.299207 9.442478 2.168955 5.062234 3.441572 10.762911 11.532836 9.147523 10.638358 10.355227 11.630892 1.095403 2.190247 7.483181 8.157282 6.840134 10.599795 10.575249 7.398139 8.727460 2.491669 4.853945 6.164671 4.845826 4.360592 11.763681 12.418108 9.008630 10.902373 11.092579 12.578292 0.000000 6.934041 4.579330 7.171371 7.755260 8.260761 5.770664 5.394395 3.944032 6.140813 3.451790 9.132055 9.147260 7.109063 8.597507 3.437575 6.343577 2.165191 9.840200 10.220192 7.997961 9.734831 9.337308 10.497572 2.188516 1.095981 6.255110 7.814065 7.228497 9.767209 9.149710 6.063050 8.127650 4.339761 6.350653 7.369896 6.347069 2.520432 10.913640 10.975707 7.787708 10.157915 10.096374 11.431033 2.515920 0.000000 0.3114590 0.1291623 0.1104777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15382 LenP2D= 47784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 277 278 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -996.240743705046 -996.364667946787 -0.123924241741 -996.536194740459 -0.171526793672 -995.939728633980 0.596466106480 -996.537857780739 -0.598129146760 -996.609263087653 -0.071405306914 -996.609619354893 -0.000356267240 -996.609731550602 -0.000112195709 -996.609752755141 -0.000021204539 -996.610152456165 -0.000399701024 -996.610169688774 -0.000017232609 -996.610167361865 0.000002326909 -996.610170055039 -0.000002693175 -996.610170120955 -0.000000065916 -996.610170122395 -0.000000001440 -996.610170122725 -0.000000000331 -996.610170122766 -0.000000000041 -996.610170122796 -0.000000000030 -996.610170123 18 9.922519238505e+02 -6.250964065310e+03 2.294262946771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. -2.77907658e-03 -5.52518122e-01 -7.60792592e-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 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 0.006694468 -0.001716803 0.016743738 -0.004783543 0.002758366 -0.003815952 0.010767872 0.007149767 0.003161884 0.008418302 0.009425558 0.003846862 0.003560914 -0.007439859 0.002627738 -0.003139239 0.006154633 -0.001555892 0.005670689 -0.004551288 -0.001157859 0.004651647 -0.002088341 -0.000548443 -0.009393640 0.006746389 0.008160991 -0.010956989 0.007093980 0.008395907 -0.002117588 0.000990698 -0.005930261 -0.003635389 -0.001929832 0.005227374 0.005956903 0.000871851 0.006263353 0.007327666 -0.000328625 -0.004996500 -0.004276638 -0.003631974 -0.018455395 0.006153604 -0.005421027 -0.008386536 -0.017729560 0.005346114 -0.009716117 -0.006842105 -0.002312988 -0.006786155 -0.007932779 0.002719744 0.004847262 0.002491021 -0.005260510 0.008271027 0.003400464 0.005420038 -0.006897603 -0.005851688 -0.008316875 0.003789609 -0.005678633 0.008541569 -0.003531589 0.006650153 0.001895993 0.016303708 0.018026813 -0.006183113 0.008043507 -0.004321097 -0.011950643 -0.014448938 0.000076299 0.000195290 -0.004332070 -0.001922265 -0.000947539 -0.006844242 -0.001813362 0.002949722 -0.003732428 -0.000818026 -0.002223262 0.002075173 0.001636186 0.001816313 -0.000106728 0.002238751 -0.003035879 0.000188194 0.002984790 -0.002067991 -0.002018229 0.002164051 -0.003404094 0.001401460 -0.003369035 0.001126656 -0.001583184 0.004207269 0.000677962 0.000021117 -0.002459892 0.001529398 0.000997908 -0.004216039 -0.001653211 -0.002690913 -0.004277069 0.001390384 0.002218522 0.000892544 -0.002450953 0.004177154 0.001759048 0.002950835 -0.003784689 -0.003173418 -0.004032583 0.001733128 -0.002853258 0.004491159 -0.001929360 0.005152399 -0.002305640 0.000650644 0.000679398 0.001010611 0.004102823 0.018455395 0.005905137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.619216866110 -996.619261482304 -0.000044616194 -996.619263297800 -0.000001815496 -996.619255612648 0.000007685152 -996.619266795206 -0.000011182558 -996.619260646288 0.000006148918 -996.619267613730 -0.000006967442 -996.619267874919 -0.000000261190 -996.619267875768 -0.000000000849 -996.619267875857 -0.000000000088 -996.619267875959 -0.000000000102 -996.619267876 11 9.913811478718e+02 -6.206417038776e+03 2.272467878125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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 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 -14.018024 -13.978978 -9.973683 -9.941746 -9.934529 -9.929474 -9.913274 -9.912265 -9.910632 -9.909169 -9.905300 -9.904661 -9.903798 -9.903548 -9.903535 -9.903361 -9.903080 -9.902980 -9.902735 -9.900598 -9.900388 -9.899976 -9.899679 -9.899577 -9.895147 -0.886761 -0.831046 -0.777760 -0.769915 -0.761799 -0.742424 -0.709572 -0.672865 -0.672442 -0.667972 -0.666492 -0.664456 -0.645217 -0.612310 -0.570606 -0.562051 -0.546588 -0.543054 -0.533438 -0.523883 -0.513582 -0.491119 -0.470266 -0.463924 -0.453969 -0.450181 -0.422915 -0.410918 -0.407159 -0.406055 -0.396174 -0.393229 -0.389748 -0.383737 -0.378413 -0.373222 -0.371706 -0.370887 -0.367243 -0.354057 -0.352111 -0.345486 -0.340413 -0.323358 -0.315793 -0.314495 -0.308505 -0.306856 -0.302223 -0.299530 -0.293393 -0.290072 -0.256943 -0.248374 -0.227058 -0.224157 -0.222151 -0.218463 -0.205441 -0.198583 -0.176034 -0.069852 -0.042691 -0.039903 -0.034545 -0.031517 -0.028589 -0.007231 0.050965 0.061125 0.086066 0.091701 0.092956 0.099597 0.101315 0.108273 0.111620 0.127382 0.132702 0.134936 0.135773 0.137306 0.140208 0.141381 0.146829 0.148755 0.154065 0.157047 0.159747 0.162324 0.166151 0.170413 0.175635 0.178179 0.192527 0.202764 0.210073 0.211365 0.218430 0.223164 0.225759 0.232972 0.237129 0.241784 0.243646 0.254224 0.259612 0.260670 0.267435 0.272991 0.279985 0.282750 0.287973 0.289402 0.291927 0.293168 0.305225 0.308142 0.311760 0.324573 0.329956 0.332964 0.334589 0.338495 0.345846 0.347753 0.351413 0.353300 0.359934 0.362044 0.365223 0.370151 0.371750 0.373797 0.376537 0.380252 0.384748 0.390123 0.394472 0.399743 0.401897 0.406019 0.409081 0.412094 0.413322 0.417425 0.422887 0.424589 0.428848 0.429478 0.437323 0.442697 0.445594 0.459936 0.464827 0.468447 0.476814 0.481350 0.488241 0.496233 0.510818 0.512175 0.525025 0.534802 0.543721 0.549695 0.559434 0.569243 0.585924 0.595396 0.607087 0.611069 0.618510 0.628423 0.630120 0.631766 0.637977 0.642791 0.655852 0.661542 0.679259 0.688214 0.695508 0.699906 0.712751 0.726850 0.737827 0.740625 0.759850 0.787225 0.801102 0.818991 0.843294 0.858883 0.878117 0.889829 0.899552 0.913472 0.914652 0.929783 0.934562 0.947675 0.953530 0.963556 0.970009 0.980523 0.993742 0.996994 1.003894 1.015021 1.023687 1.036795 1.064351 1.067094 1.075031 1.084621 1.109362 1.123489 1.133078 1.143900 1.154406 1.159936 1.174786 1.186470 1.197263 1.211241 1.229569 1.260371 1.278774 1.296681 1.341013 1.348542 1.362570 1.370218 1.454666 1.481054 1.482648 1.506578 1.566332 1.645247 22.283052 22.320158 22.390611 22.483991 22.539509 22.547666 22.557452 22.564360 22.570894 22.586367 22.617653 22.628314 22.643364 22.652586 22.682356 22.691963 22.693705 22.697361 22.735084 22.759946 22.783274 22.784066 22.789105 31.549416 31.609243 22.044977 22.045213 15.956173 15.956949 15.954023 15.955510 15.954769 15.954836 15.952901 15.953262 15.955735 15.956097 15.955838 15.955680 15.954375 15.955576 15.955958 15.954370 15.956291 15.955736 15.955671 15.954331 15.954454 15.954521 15.954211 1.817280 1.789425 1.509915 1.492616 1.624206 1.549258 1.573501 1.608032 1.601207 1.647826 1.624434 1.717207 1.500325 1.599771 1.554299 1.531789 1.423315 1.485941 1.512289 1.495823 1.428410 1.437415 1.265840 0.982430 1.274440 1.278016 1.349352 1.350434 1.291232 1.376158 1.419525 1.337090 1.105303 1.134240 1.287092 1.319623 1.296360 1.199146 1.235727 1.165992 1.308783 1.382271 1.219617 1.020719 1.179161 1.042621 1.386056 1.415187 1.428150 1.358565 1.383294 1.412587 1.188257 1.312742 1.135007 1.167563 1.162881 1.290422 1.243396 1.768383 1.635170 1.502748 1.346052 1.437313 1.421944 1.494013 1.468101 1.542024 1.712920 1.242737 1.175462 1.652816 1.522890 1.237342 1.220258 1.187951 1.170794 1.280004 1.180222 1.630024 1.213870 1.170697 1.315527 1.215499 1.162490 1.276961 1.243094 1.211368 1.217766 1.265740 1.018782 1.360146 1.858796 1.401765 1.774206 1.175158 1.467506 1.258006 1.321016 1.231404 1.261775 1.157787 1.166790 1.311135 1.352634 1.188981 1.269896 1.229492 1.337847 1.392709 1.416250 1.333977 1.549755 1.688970 1.420758 1.514398 1.466269 1.479977 1.471461 1.944462 1.707432 1.465528 1.434116 1.579986 1.701589 1.659854 1.847973 1.693113 1.873882 1.923762 1.789798 1.790136 1.591812 1.710668 1.583168 1.753459 2.079206 1.615594 1.524331 1.613480 1.782014 1.886298 1.788018 1.867803 1.710332 1.687278 1.805521 2.134131 1.954237 1.797074 2.281171 2.130957 1.917077 2.047348 2.096125 1.979441 1.657759 2.022494 1.902299 2.239690 2.197392 2.195665 1.895697 1.794306 2.580552 1.939775 2.006713 2.556769 2.008959 2.152218 2.307959 2.399456 2.542781 2.418199 2.880986 2.029254 3.296048 2.770482 1.807993 2.245345 2.225927 2.637306 2.705610 2.341895 2.544754 2.423040 2.610570 2.326101 2.180653 2.395823 2.153164 2.221291 2.695349 2.778657 2.456583 2.846887 2.703426 2.895095 2.906360 2.901360 2.883985 2.872464 2.829575 2.918597 2.929141 2.745298 2.922933 2.948867 2.854824 2.826735 2.916582 2.974901 2.667529 2.968015 2.819253 2.742001 2.865806 2.657964 2.610899 2.616683 2.671283 2.832063 2.716585 2.594664 2.670408 2.860284 2.904839 2.700650 2.698127 2.711091 2.734624 2.777562 2.773316 2.785918 3.675023 2.916259 2.982651 2.945723 3.648229 3.949570 57.410602 57.409037 57.406430 57.408441 57.408368 57.411378 57.406971 57.407157 57.406750 57.401533 57.409332 57.389700 57.402214 57.394399 57.397974 57.399817 57.398928 57.400189 57.391621 57.393323 57.381878 57.380363 57.379734 80.070054 80.070316 9.913811478718D+02 PT4910S 2018-03-13T05:20:58.000+01:00 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 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 -0.414772 -0.082451 -0.346258 0.488383 0.356165 0.173886 0.454198 0.236690 -0.565620 -0.054891 -0.402259 -0.373212 -0.421824 -0.433039 -0.377046 -0.836647 -0.341950 -0.247326 -0.249107 -0.240346 -0.228817 -0.250833 -0.254643 -0.274588 -0.221778 0.273501 0.291908 0.235309 0.260718 0.260425 0.268191 0.270027 0.241352 0.238210 0.233723 0.237439 0.258473 0.229211 0.229904 0.229596 0.227757 0.231590 0.231455 0.228829 0.230467 0.00000 -9.92947 -9.91327 -9.91226 -9.91063 -9.90917 -9.90530 -9.90466 -9.90380 -9.90355 -9.90353 -9.90336 -9.90308 -9.90298 -9.90273 -9.90060 -9.90039 -9.89998 -9.89968 -9.89958 -9.89515 -0.88676 -0.83105 -0.77776 -0.76992 -0.76180 -0.74242 -0.70957 -0.67287 -0.67244 -0.66797 -0.66649 -0.66446 -0.64522 -0.61231 -0.57061 -0.56205 -0.54659 -0.54305 -0.53344 -0.52388 -0.51358 -0.49112 -0.47027 -0.46392 -0.45397 -0.45018 -0.42292 -0.41092 -0.40716 -0.40606 -0.39617 -0.39323 -0.38975 -0.38374 -0.37841 -0.37322 -0.37171 -0.37089 -0.36724 -0.35406 -0.35211 -0.34549 -0.34041 -0.32336 -0.31579 -0.31449 -0.30851 -0.30686 -0.30222 -0.29953 -0.29339 -0.29007 -0.25694 -0.24837 -0.22706 -0.22416 -0.22215 -0.21846 -0.20544 -0.19858 -0.17603 -0.06985 -0.04269 -0.03990 -0.03454 -0.03152 -0.02859 -0.00723 0.05097 0.06113 0.08607 0.09170 0.09296 0.09960 0.10131 0.10827 0.11162 0.12738 0.13270 0.13494 0.13577 0.13731 0.14021 0.14138 0.14683 0.14875 0.15406 0.15705 0.15975 0.16232 0.16615 0.17041 0.17564 0.17818 0.19253 0.20276 0.21007 0.21136 0.21843 0.22316 0.22576 0.23297 0.23713 0.24178 0.24365 0.25422 0.25961 0.26067 0.26744 0.27299 0.27999 0.28275 0.28797 0.28940 0.29193 0.29317 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1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15912 0.83108 0.81492 0.76546 0.96965 1.14925 0.99266 0.16106 0.41845 0.18064 1.15963 0.83040 0.87127 0.76255 0.98420 0.95981 1.01601 0.09665 0.31558 0.10217 1.17428 0.81390 0.72155 0.71724 0.87483 0.86554 0.88175 0.05987 0.05027 0.17067 1.17441 0.81392 0.75476 0.40310 0.86760 0.84225 0.86842 -0.13592 0.03192 -0.10036 1.17441 0.81389 0.75152 0.44326 0.86987 0.86417 0.84495 -0.08899 -0.02497 -0.01487 1.17439 0.81410 0.77724 0.24712 0.85053 0.81080 0.89510 -0.00942 0.16633 0.05715 1.17444 0.81391 0.76149 0.36515 0.90118 0.77201 0.89101 -0.06605 0.12631 -0.17435 1.17430 0.81381 0.74820 0.47756 0.90305 0.82587 0.89358 -0.10375 0.12830 -0.09887 1.17430 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AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000273581 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19140.inp" -scrdir="/scratch/" chk=000273581-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273581 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 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 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 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 (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| 0.000267 0.000072 0.085823 0.025812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.933596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.9487590865 290 680 290 86 86 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 45 45 45 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 0 304.25949999999983 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9.250527 8.945107 1.096099 5.921041 3.438800 7.001866 2.179730 6.874840 10.730520 10.206583 5.575602 5.009673 6.894855 2.501495 4.431863 5.013847 6.674957 10.700442 9.540898 8.974513 10.215580 8.693092 0.000000 5.919057 7.296260 4.741455 5.059666 3.450133 7.106435 9.505818 9.674312 8.298915 8.613419 4.955034 2.174103 6.058069 3.913487 10.992608 10.786198 9.105038 5.873946 1.096016 6.828886 3.435518 6.752322 2.179869 11.354314 10.476091 5.092983 6.101326 8.369565 4.490358 2.496827 6.476855 5.008533 11.829941 11.549007 10.695841 11.290389 8.495399 6.156087 0.000000 5.352697 5.321932 4.725627 3.449219 5.925996 5.572088 7.163485 6.970638 6.518958 6.064938 3.918755 6.033746 2.176747 7.225728 7.934108 8.362746 6.314282 3.439262 7.377724 1.095876 8.382773 2.179807 8.455715 8.108510 7.354625 4.690028 5.757414 6.964958 5.015706 5.253315 2.511257 7.457018 8.731998 8.362967 8.603619 9.280459 5.924927 4.346697 7.711718 0.000000 4.881253 6.344439 4.743165 5.969365 3.450540 5.781977 7.533044 8.004320 6.442300 7.421726 6.172905 3.915650 7.217623 2.176200 9.252754 8.481808 8.249125 7.532602 3.435948 8.411200 1.096127 8.553100 2.178893 9.901027 9.440136 5.154243 4.861997 6.310801 5.453710 5.011371 7.384224 2.506974 9.841076 9.485012 8.256025 8.680818 8.073375 7.923440 4.345145 9.363150 0.000000 6.079886 6.911932 5.477884 3.941723 6.336219 6.712342 8.418528 8.608552 7.509707 7.871375 3.444023 6.219487 3.443941 7.611979 9.725207 9.456505 8.416584 2.182116 7.393269 2.182197 8.598485 1.095893 8.508200 10.148041 9.538144 5.907860 6.095261 7.604075 4.346724 5.416514 4.352240 7.973894 10.401055 9.509884 9.412865 10.465413 8.105361 2.512888 7.588988 2.514541 9.587314 0.000000 6.200588 7.690775 5.483033 6.319875 3.948066 7.313155 9.434954 9.761087 8.258646 8.913851 6.292914 3.445513 7.523726 3.445291 11.052061 10.545077 9.550583 7.462702 2.183077 8.526192 2.182520 8.503967 1.095802 11.543538 10.844399 5.878957 6.248566 8.194326 5.565473 4.346388 7.829191 4.350673 11.771290 11.467672 10.358082 10.863933 9.118365 7.718065 2.515370 9.476097 2.515391 9.438570 0.000000 7.485721 5.333871 8.172957 8.800850 9.322003 6.122812 4.700571 3.454896 5.885169 3.948306 10.052833 10.442522 8.299206 9.442478 2.168956 5.062234 3.441572 10.762910 11.532835 9.147524 10.638359 10.355227 11.630891 1.095402 2.190248 7.483180 8.157282 6.840134 10.599794 10.575249 7.398139 8.727460 2.491668 4.853945 6.164671 4.845826 4.360592 11.763681 12.418108 9.008630 10.902373 11.092579 12.578292 0.000000 6.934042 4.579330 7.171370 7.755260 8.260761 5.770664 5.394396 3.944032 6.140813 3.451790 9.132055 9.147260 7.109062 8.597507 3.437576 6.343578 2.165191 9.840199 10.220192 7.997961 9.734831 9.337308 10.497572 2.188517 1.095981 6.255110 7.814065 7.228498 9.767208 9.149710 6.063050 8.127650 4.339761 6.350653 7.369896 6.347069 2.520432 10.913639 10.975706 7.787708 10.157915 10.096373 11.431033 2.515920 0.000000 C23H20N2 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 0 304.25949999999983 AuxInfo=1/0/N:16,22,23,18,20,19,21,24,25,11,13,12,14,15,17,9,7,4,5,8,10,6,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1s2;;s7;s6s7;s2s8;s4;s5;s4;s5;s8;s7;s10;s11;s12;s13;s14;s18s20;s19s21;s15;s17s24;s3;s1;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3114590 0.1291623 0.1104777 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= 18145 NPrTT= 93250 LenC2= 15382 LenP2D= 47784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.50D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -996.273107359283 -996.385379988021 -0.112272628739 -996.539672574755 -0.154292586734 -995.874576251391 0.665096323364 -996.537394828776 -0.662818577385 -996.618600451509 -0.081205622733 -996.618925622957 -0.000325171448 -996.619044724128 -0.000119101171 -996.619075213041 -0.000030488913 -996.619227037692 -0.000151824652 -996.619226795741 0.000000241952 -996.619227495085 -0.000000699344 -996.619227769783 -0.000000274699 -996.619227804885 -0.000000035102 -996.619227806538 -0.000000001653 -996.619227806678 -0.000000000140 -996.619227806678 0.000000000000 -996.619227806792 -0.000000000114 -996.619227807 18 9.913813828677e+02 -6.206417536777e+03 2.272468167016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564405. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 8.30D+02 1.42D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.81D+02 2.45D+00. 135 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.23D-01 6.90D-02. 135 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.96D-04 7.89D-04. 97 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.28D-08 2.12D-05. 12 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.92D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.99D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 652 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.935 4.083 231.841 -26.203 -19.527 221.193 663.188 13.046 405.772 -85.086 -65.932 469.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5642.800S 2018-03-13T05:45:35.000+01:00 -14.01802 -13.97899 -9.97369 -9.94175 -9.93452 -9.92947 -9.91327 -9.91227 -9.91063 -9.90918 -9.90530 -9.90466 -9.90379 -9.90354 -9.90353 -9.90335 -9.90308 -9.90298 -9.90273 -9.90059 -9.90039 -9.89996 -9.89968 -9.89956 -9.89514 -0.88676 -0.83105 -0.77775 -0.76990 -0.76180 -0.74243 -0.70957 -0.67287 -0.67244 -0.66797 -0.66649 -0.66446 -0.64522 -0.61231 -0.57061 -0.56205 -0.54659 -0.54305 -0.53343 -0.52388 -0.51358 -0.49112 -0.47026 -0.46390 -0.45396 -0.45018 -0.42291 -0.41091 -0.40716 -0.40605 -0.39618 -0.39323 -0.38975 -0.38373 -0.37841 -0.37322 -0.37171 -0.37090 -0.36724 -0.35406 -0.35211 -0.34548 -0.34041 -0.32336 -0.31579 -0.31449 -0.30850 -0.30685 -0.30222 -0.29953 -0.29339 -0.29007 -0.25694 -0.24837 -0.22706 -0.22416 -0.22215 -0.21846 -0.20544 -0.19859 -0.17603 -0.06986 -0.04270 -0.03990 -0.03454 -0.03152 -0.02859 -0.00723 0.05097 0.06112 0.08607 0.09170 0.09296 0.09961 0.10133 0.10828 0.11162 0.12737 0.13270 0.13493 0.13578 0.13732 0.14021 0.14139 0.14683 0.14875 0.15405 0.15705 0.15975 0.16233 0.16615 0.17041 0.17564 0.17817 0.19250 0.20277 0.21008 0.21136 0.21843 0.22318 0.22577 0.23297 0.23713 0.24177 0.24364 0.25426 0.25962 0.26066 0.26750 0.27300 0.28002 0.28276 0.28800 0.28941 0.29197 0.29318 0.30525 0.30815 0.31175 0.32458 0.32996 0.33296 0.33460 0.33850 0.34583 0.34779 0.35141 0.35332 0.35994 0.36205 0.36523 0.37016 0.37171 0.37379 0.37655 0.38026 0.38475 0.39012 0.39453 0.39979 0.40193 0.40604 0.40908 0.41212 0.41336 0.41745 0.42292 0.42458 0.42889 0.42949 0.43731 0.44268 0.44559 0.45996 0.46481 0.46845 0.47679 0.48136 0.48825 0.49625 0.51082 0.51217 0.52504 0.53474 0.54373 0.54967 0.55939 0.56924 0.58593 0.59536 0.60709 0.61106 0.61850 0.62842 0.63013 0.63177 0.63797 0.64279 0.65589 0.66151 0.67929 0.68820 0.69549 0.69990 0.71271 0.72683 0.73781 0.74063 0.75981 0.78723 0.80108 0.81899 0.84329 0.85886 0.87809 0.88980 0.89953 0.91347 0.91464 0.92979 0.93457 0.94768 0.95354 0.96356 0.97002 0.98051 0.99372 0.99702 1.00395 1.01505 1.02366 1.03680 1.06435 1.06709 1.07502 1.08462 1.10939 1.12348 1.13309 1.14391 1.15444 1.15994 1.17480 1.18646 1.19728 1.21127 1.22957 1.26035 1.27879 1.29667 1.34101 1.34855 1.36255 1.37022 1.45462 1.48105 1.48266 1.50658 1.56636 1.64525 22.28305 22.32016 22.39062 22.48399 22.53951 22.54767 22.55746 22.56437 22.57090 22.58637 22.61766 22.62832 22.64337 22.65259 22.68236 22.69197 22.69371 22.69736 22.73508 22.75995 22.78328 22.78408 22.78911 31.54942 31.60924 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 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 -0.442023 -0.098324 -0.330386 0.479475 0.367000 0.216297 0.434887 0.237937 -0.560390 -0.046011 -0.396695 -0.376229 -0.415744 -0.419770 -0.379064 -0.819946 -0.335920 -0.239228 -0.241784 -0.236024 -0.228931 -0.246282 -0.248778 -0.271347 -0.227100 0.280386 0.297845 0.223401 0.252164 0.252692 0.257883 0.258037 0.235820 0.237293 0.230194 0.236383 0.255297 0.224874 0.225452 0.225931 0.223672 0.228015 0.227702 0.224686 0.226656 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 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 -0.144178 -0.098324 -0.050000 0.479475 0.367000 0.216297 0.434887 0.237937 -0.336989 -0.046011 -0.144531 -0.123538 -0.157861 -0.161733 -0.143245 -0.116076 -0.080623 -0.014355 -0.016332 -0.010093 -0.005259 -0.018267 -0.021076 -0.046661 -0.000444 0.00000 7.02182846e-02 2.61285754e-02 9.79510269e-01 3.63935421e+02 4.08325533e+00 2.31841096e+02 -2.62025506e+01 -1.95273494e+01 2.21192953e+02 -8.4160 -4.2028 -0.0006 -0.0006 -0.0005 5.1434 13.1692 26.3329 28.8663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5701 26.2558 28.8216 45.2680 57.1476 75.2169 90.0216 134.8514 146.3549 160.4827 192.7708 215.9303 220.1181 241.0781 270.7343 284.6192 301.5245 335.4579 389.9472 402.9446 406.8744 420.3466 457.0807 466.0468 487.5944 505.6204 518.3317 530.4132 551.9441 579.7510 583.4953 607.5703 616.7736 617.8677 637.6210 683.7533 684.9118 706.2365 708.2189 745.5625 747.8865 766.3107 776.9518 782.1317 833.3216 857.7684 859.3149 861.1591 862.7593 872.6889 873.1577 929.3255 935.4864 953.7101 976.1568 981.1143 985.4070 987.4847 990.3086 991.5705 994.8265 997.4894 1000.4417 1023.7799 1026.7895 1028.8649 1044.5959 1065.4948 1067.9203 1082.4658 1093.3186 1135.2729 1169.9762 1170.8435 1172.2064 1183.3828 1189.9556 1190.8823 1214.6852 1218.1336 1251.8578 1262.7004 1272.7708 1304.8204 1316.4202 1330.5115 1345.5186 1375.8796 1380.7722 1384.7067 1395.8926 1407.6902 1419.2456 1434.7484 1444.6478 1459.4085 1467.1908 1476.2039 1480.5009 1482.3447 1493.9510 1517.3744 1554.3186 1588.8374 1593.5287 1610.5287 1613.0547 1616.1164 1620.3487 2977.9636 2999.2502 3055.4634 3090.9589 3116.5932 3121.3579 3121.9202 3124.2537 3125.7172 3128.6706 3135.0299 3136.3376 3141.8760 3145.2617 3149.2638 3154.3487 3161.8806 3163.4775 3167.0937 3551.2735 5.4607 4.0179 4.1435 4.2005 4.8609 4.5386 4.5525 4.9896 3.8296 1.2261 2.9956 4.2095 3.7707 4.6351 3.2112 5.3824 5.0428 3.6037 4.2803 2.8400 2.8701 3.0693 5.0644 3.1485 1.5164 4.0429 5.2773 2.9714 5.2691 3.6163 3.6522 5.2232 6.3010 6.2253 5.6165 3.6005 5.3549 1.9578 1.8207 1.8241 3.4407 1.3288 2.1975 3.2292 3.6305 1.3124 1.4901 3.7162 1.2853 2.7294 1.9616 1.4852 1.5155 1.3658 2.4755 1.4645 1.5096 1.3197 4.6292 4.2944 1.8548 1.3623 1.9827 2.4550 2.3544 2.1379 1.5714 2.8101 1.9671 1.6185 2.0550 1.5648 1.1254 1.0548 1.0633 1.8187 1.1357 1.4574 1.4678 2.3566 1.6643 1.6172 1.5757 3.1905 1.4643 1.8231 1.3626 2.8002 5.4239 5.2479 1.3343 3.5653 3.3270 2.2395 2.1259 2.0743 1.0489 1.3332 2.1984 2.2175 2.6550 3.0933 5.6120 6.0481 6.2108 6.0076 6.2350 6.1502 6.7820 1.0376 1.0816 1.0972 1.0986 1.0857 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