Gaussian 09 GINC-KIMIK2023 CBGUSER 000256579 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 329.15936099999976 0 1 AuxInfo=1/0/N:23,24,19,20,8,21,22,9,10,17,18,11,12,15,16,13,14,7,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.4/rA:48P4OOO1O1O1NCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s7s9;s1s10;s5s7;s6s7;s13;s14s15;s15;s16;s2;s3;s17;s18s21;s19;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24863.inp" -scrdir="/scratch/" chk=000256579.chk nprocshared=4 mem=7GB #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 000256579 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 2 3 4 12 19 20 13 14 11 13 14 9 10 25 26 11 27 28 12 29 30 31 32 33 34 15 16 16 17 18 21 35 22 36 23 37 38 24 39 40 22 41 42 43 44 45 46 47 48 1.6551 1.6656 1.4768 1.8637 1.4544 1.4517 1.2029 1.2024 1.4821 1.44 1.4413 1.5329 1.5382 1.1072 1.1078 1.5364 1.109 1.1083 1.5246 1.1118 1.113 1.1143 1.1152 1.11 1.1064 1.5037 1.5032 1.4233 1.3776 1.3776 1.4159 1.0907 1.4159 1.0908 1.5188 1.1074 1.1077 1.5187 1.109 1.109 1.3897 1.0912 1.0912 1.0974 1.1007 1.0946 1.1 1.0973 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 2 3 3 4 1 1 11 11 13 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 7 7 7 9 9 31 1 1 1 10 10 33 5 5 7 6 6 7 13 13 16 14 14 15 15 15 21 16 16 22 2 2 2 23 23 37 3 3 3 24 24 39 17 17 22 18 18 21 19 19 19 43 43 44 20 20 20 46 46 47 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 12 4 12 12 19 20 13 14 14 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 15 15 7 16 16 16 17 17 15 18 18 21 35 35 22 36 36 23 37 38 37 38 38 24 39 40 39 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 103.7 111.0682 106.7947 115.7908 98.6882 119.087 117.2237 115.9107 123.659 123.5744 112.6395 111.1167 110.0574 110.0464 109.8188 109.7014 105.9711 110.71 110.2015 110.1625 109.791 110.0284 105.8362 110.7193 109.0543 108.9717 111.4034 110.7934 105.7478 111.0406 108.3068 108.2102 110.5862 110.7216 107.8661 108.7484 109.298 110.6938 110.9194 111.9498 105.1834 124.5912 130.6317 104.7749 124.4196 130.8107 104.7643 108.9076 129.8678 121.2247 108.9032 129.8543 121.2425 117.681 121.4605 120.8585 117.6725 121.4631 120.8644 103.9525 107.1802 111.2716 111.8437 111.8162 110.5152 110.8539 101.1141 110.464 111.9877 112.3797 109.4928 121.0907 118.8792 120.0301 121.0885 118.8754 120.036 111.4425 110.4911 111.7999 106.2047 108.5051 108.1813 112.4808 111.3842 111.0145 107.0694 106.9054 107.7255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 3 4 12 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 13 13 13 14 14 14 11 11 14 14 11 11 13 13 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 7 7 6 6 7 7 13 13 17 17 13 13 16 16 14 14 15 15 15 15 35 35 16 16 36 36 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 2 2 2 3 3 3 12 12 12 12 12 12 12 12 12 19 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 19 19 19 20 20 20 10 33 34 10 33 34 10 33 34 23 37 38 24 39 40 9 31 32 9 31 32 5 15 5 15 6 16 6 16 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 7 31 32 7 31 32 7 31 32 1 33 34 1 33 34 1 33 34 16 17 16 17 15 18 15 18 14 18 14 18 21 35 21 35 22 36 22 36 22 41 22 41 21 42 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 42 18 42 -44.2707 -169.2875 59.3789 -91.4927 30.4274 158.7457 56.8931 178.1154 -66.4862 164.1336 -74.6441 40.7543 -69.804 51.4183 166.8167 155.405 -86.0333 34.8977 81.6132 -159.4957 -43.6289 -79.6054 42.0015 158.683 95.9922 -142.4008 -25.7193 -3.424 177.0801 -179.4506 1.0534 3.7288 -177.0407 179.7593 -1.0102 -178.7754 -57.1193 59.2955 -56.9101 64.746 -178.8392 59.5151 -178.8287 -62.414 179.3977 56.4805 -58.5034 57.3936 -65.5236 179.4924 -58.6917 178.391 63.4071 179.8727 59.6087 -59.8948 57.9754 -62.2886 178.2079 -58.1196 -178.3836 62.1129 -176.8729 62.9037 -54.2485 -55.3288 -175.5521 67.2956 62.1008 -58.1226 -175.2748 179.8822 -0.1103 -0.6646 179.3429 179.7064 -0.237 0.5451 -179.3983 0.0746 -179.9763 -179.9321 0.0171 179.9333 -0.0397 -0.0584 179.9685 179.9765 -0.0565 0.0391 -179.9939 0.0444 -179.937 -179.9824 0.0363 -0.053 179.9311 179.9798 -0.0361 -68.3137 49.5163 170.0622 176.3779 -65.7921 54.7538 51.826 169.656 -69.7981 -73.041 47.1709 167.2165 174.8561 -64.932 55.1136 51.1156 171.3275 -68.6269 0.0115 -179.9724 179.9927 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 288 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 48 48 48 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= 96716 LenC2= 14233 LenP2D= 42842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00255 0.00287 0.00318 0.00351 0.00415 0.00480 0.00527 0.00544 0.00854 0.01010 0.01044 0.01191 0.01603 0.01712 0.01985 0.02047 0.02064 0.02127 0.02198 0.02222 0.02530 0.02629 0.03535 0.03609 0.03619 0.03772 0.03961 0.04234 0.04386 0.04797 0.04825 0.04836 0.04842 0.05273 0.05310 0.05564 0.05602 0.05664 0.05718 0.05732 0.05790 0.05807 0.07043 0.08111 0.08161 0.08241 0.08285 0.09420 0.09537 0.11019 0.11725 0.12051 0.12099 0.12130 0.12165 0.12818 0.13347 0.13400 0.13968 0.15693 0.15791 0.15972 0.16000 0.16000 0.16001 0.16003 0.16008 0.16025 0.16093 0.19089 0.19901 0.21541 0.21713 0.21898 0.21912 0.21944 0.22000 0.22019 0.22156 0.22328 0.22613 0.23161 0.24543 0.24897 0.24990 0.25001 0.25018 0.25136 0.25221 0.28840 0.28868 0.29192 0.30050 0.30379 0.30508 0.30823 0.31697 0.32103 0.32174 0.32294 0.32418 0.32604 0.32704 0.32727 0.32787 0.32821 0.32846 0.32891 0.32910 0.32990 0.33080 0.33615 0.33754 0.33969 0.34073 0.34117 0.34295 0.34326 0.34670 0.34679 0.34722 0.34747 0.35189 0.36051 0.37504 0.38149 0.38820 0.39789 0.40773 0.40851 0.43387 0.46049 0.47903 0.49132 0.63280 0.99753 1.03497 RFO step: Lambda=-2.19642714D-08. 1 2 0.00075451 0.00000030 0.00000017 0.00000001 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D119 D120 D121 3.30657 3.30125 3.00491 3.53019 2.81164 2.82113 2.37489 2.37384 2.77774 2.69367 2.69547 2.91817 2.92085 2.09787 2.09673 2.92148 2.09206 2.09200 2.91566 2.09324 2.09294 2.08866 2.08830 2.08783 2.08796 2.83399 2.83301 2.67734 2.65062 2.65011 2.68286 2.06826 2.68277 2.06821 2.88556 2.09794 2.09185 2.89549 2.08379 2.09119 2.67950 2.06974 2.06968 2.08452 2.08470 2.09017 2.08677 2.08689 2.09068 1.84135 1.92614 1.85472 2.01141 1.75003 2.05911 2.09275 2.05356 2.16442 2.16326 1.95526 1.95869 1.91079 1.91104 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0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00035 0.00029 0.00036 0.00024 0.00018 0.00026 0.00035 0.00029 0.00036 0.00021 0.00019 0.00024 0.00016 0.00014 0.00019 0.00023 0.00021 0.00026 -0.00001 -0.00001 0.00000 0.00000 3.30635 3.30124 3.00491 3.53016 2.81156 2.82106 2.37482 2.37375 2.77775 2.69369 2.69552 2.91816 2.92088 2.09788 2.09674 2.92147 2.09206 2.09201 2.91561 2.09324 2.09294 2.08866 2.08830 2.08783 2.08797 2.83402 2.83303 2.67735 2.65061 2.65009 2.68287 2.06826 2.68279 2.06822 2.88557 2.09795 2.09185 2.89550 2.08379 2.09119 2.67949 2.06974 2.06968 2.08454 2.08470 2.09015 2.08678 2.08690 2.09068 1.84143 1.92611 1.85475 2.01136 1.74995 2.05917 2.09286 2.05358 2.16442 2.16325 1.95528 1.95874 1.91078 1.91105 1.91097 1.90881 1.86092 1.94771 1.91659 1.91571 1.90348 1.90459 1.87421 1.94828 1.91336 1.91242 1.91790 1.91097 1.85876 1.96443 1.87661 1.87247 1.92228 1.92359 1.90255 1.96227 1.84489 1.87304 1.94206 1.95416 1.88174 2.17990 2.26075 1.84252 2.18000 2.26100 1.84217 1.89213 2.27198 2.11907 1.89267 2.27016 2.12036 2.05173 2.10874 2.12271 2.05149 2.10835 2.12334 1.85601 1.91010 1.91053 1.93742 1.95134 1.89786 1.95235 1.80490 1.89782 1.95286 1.94011 1.91059 2.11207 2.08809 2.08302 2.11165 2.08837 2.08317 1.92775 1.92949 1.92328 1.88932 1.89737 1.89578 1.93594 1.93603 1.91600 1.89950 1.88654 1.88849 -0.77491 -2.95831 1.07303 -1.65241 0.47692 2.70699 1.04286 -3.11826 -1.11338 2.95620 -1.20492 0.79996 -1.12887 0.99319 2.99807 2.98077 -1.20845 0.86995 1.42702 -2.75173 -0.72232 -1.51860 0.60146 2.64569 1.59773 -2.56539 -0.52116 -0.02431 3.12243 3.13989 0.00345 0.02613 -3.12164 -3.13805 -0.00264 -3.13211 -1.01920 1.03737 -1.00641 1.10650 -3.12012 1.02792 3.14083 -1.08579 3.12872 0.99943 -1.03457 1.00313 -1.12616 3.12302 -1.03003 3.12386 1.08986 -3.13734 1.05199 -1.04784 1.02532 -1.06853 3.11482 -1.01717 -3.11102 1.07233 3.08468 1.01899 -1.08820 -1.07182 -3.13752 1.03847 0.96395 -1.10174 3.07425 -3.13902 0.00206 -0.00290 3.13818 3.13571 -0.00453 0.00069 -3.13955 0.00137 -3.14144 -3.13976 0.00061 3.14110 -0.00024 -0.00106 3.14078 3.14049 -0.00127 0.00041 -3.14136 0.00052 -3.14041 -3.14133 0.00093 -0.00095 3.14042 3.14082 -0.00100 -1.06544 1.02523 3.12105 -3.14158 -1.05092 1.04491 1.01896 3.10963 -1.07773 -1.12549 0.98771 3.07394 -3.14142 -1.02822 1.05801 0.99971 3.11291 -1.08404 0.00049 -3.14087 3.14142 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000007 0.003120 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.846859e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 2 3 4 12 19 20 13 14 11 13 14 9 10 25 26 11 27 28 12 29 30 31 32 33 34 15 16 16 17 18 21 35 22 36 23 37 38 24 39 40 22 41 42 43 44 45 46 47 48 1.7498 1.7469 1.5901 1.8681 1.4879 1.4929 1.2567 1.2562 1.4699 1.4254 1.4264 1.5442 1.5456 1.1101 1.1095 1.546 1.1071 1.107 1.5429 1.1077 1.1075 1.1053 1.1051 1.1048 1.1049 1.4997 1.4992 1.4168 1.4026 1.4024 1.4197 1.0945 1.4197 1.0945 1.527 1.1102 1.107 1.5322 1.1027 1.1066 1.4179 1.0953 1.0952 1.1031 1.1032 1.1061 1.1043 1.1043 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 2 3 3 4 1 1 11 11 13 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 7 7 7 9 9 31 1 1 1 10 10 33 5 5 7 6 6 7 13 13 16 14 14 15 15 15 21 16 16 22 2 2 2 23 23 37 3 3 3 24 24 39 17 17 22 18 18 21 19 19 19 43 43 44 20 20 20 46 46 47 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 12 4 12 12 19 20 13 14 14 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 15 15 7 16 16 16 17 17 15 18 18 21 35 35 22 36 36 23 37 38 37 38 38 24 39 40 39 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.5014 110.3596 106.2679 115.2454 100.2691 117.9786 119.9059 117.6605 124.0122 123.9459 112.0283 112.2247 109.4803 109.4947 109.4911 109.3688 106.6225 111.5974 109.8122 109.7612 109.0617 109.1236 107.3852 111.6297 109.6283 109.5743 109.8869 109.4882 106.499 112.5515 107.5172 107.2914 110.1403 110.2118 109.0082 112.4256 105.7078 107.3179 111.2699 111.9638 107.8199 124.8991 129.5302 105.5699 124.9044 129.5447 105.5498 108.4106 130.1748 121.4145 108.4409 130.0715 121.4876 117.5544 120.8223 121.6233 117.541 120.8001 121.6589 106.3396 109.4367 109.4651 111.0054 111.8063 108.7427 111.8598 103.4109 108.7363 111.8925 111.1613 109.47 121.0132 119.6389 119.3479 120.9893 119.6545 119.3563 110.4556 110.5497 110.1933 108.2521 108.7112 108.6187 110.9224 110.9244 109.7771 108.8349 108.0926 108.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 3 4 12 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 13 13 13 14 14 14 11 11 14 14 11 11 13 13 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 7 7 6 6 7 7 13 13 17 17 13 13 16 16 14 14 15 15 15 15 35 35 16 16 36 36 2 2 2 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 2 2 2 3 3 3 12 12 12 12 12 12 12 12 12 19 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 19 19 19 20 20 20 10 33 34 10 33 34 10 33 34 23 37 38 24 39 40 9 31 32 9 31 32 5 15 5 15 6 16 6 16 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 7 31 32 7 31 32 7 31 32 1 33 34 1 33 34 1 33 34 16 17 16 17 15 18 15 18 14 18 14 18 21 35 21 35 22 36 22 36 22 41 22 41 21 42 21 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 42 18 -44.3986 -169.499 61.4831 -94.6847 27.3174 155.0917 59.7399 -178.6776 -63.7998 169.3617 -69.0558 45.822 -64.6906 56.892 171.7697 170.7811 -69.2473 49.838 81.7648 -157.6599 -41.3833 -87.0976 34.3708 151.4978 91.4548 -147.0768 -29.9498 -1.3887 178.9038 179.9067 0.1991 1.4982 -178.8588 -179.7962 -0.1532 -179.4346 -58.3728 59.46 -57.6412 63.4206 -178.7466 58.9174 179.9792 -62.188 179.2727 57.2723 -59.268 57.4855 -64.5149 178.9448 -59.0074 178.9923 62.4519 -179.7518 60.2855 -60.0262 58.7504 -61.2123 178.476 -58.2761 -178.2388 61.4495 176.7664 58.4108 -62.3255 -61.3823 -179.7378 59.5259 55.2572 -63.0984 176.1653 -179.8557 0.1159 -0.1667 179.8048 179.6611 -0.2626 0.0408 -179.883 0.0779 -179.9905 -179.8967 0.0349 179.9709 -0.0148 -0.0607 179.9536 179.9388 -0.0713 0.0236 -179.9865 0.0295 -179.9318 -179.9849 0.0538 -0.0544 179.9325 179.9558 -0.0573 -61.0649 58.725 178.8026 -180.0135 -60.2236 59.854 58.3623 178.1522 -61.7701 -64.4976 56.5807 176.1103 -179.9993 -58.9209 60.6087 57.2663 178.3447 -62.1258 0.0284 -179.9585 179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.15936099999976 AuxInfo=1/0/N:23,24,19,20,8,21,22,9,10,17,18,11,12,15,16,13,14,7,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.4/rA:48P4OOO1O1O1NCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s7s9;s1s10;s5s7;s6s7;s13;s14s15;s15;s16;s2;s3;s17;s18s21;s19;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.655140 0.000000 1.665586 2.611415 0.000000 1.476767 2.584114 2.663713 0.000000 8.138386 7.728495 9.231585 8.874272 0.000000 8.599922 8.992108 9.828980 8.782733 4.630696 0.000000 7.775085 7.819653 8.952515 8.274936 2.342493 2.341436 0.000000 4.167982 4.585986 5.174464 4.898241 4.660857 4.858402 3.840778 0.000000 5.288201 5.436553 6.495687 5.835559 3.476781 3.737410 2.488476 1.532851 0.000000 2.761212 3.180592 4.019412 3.449392 5.604405 5.955610 5.020847 1.538169 2.532680 0.000000 6.637210 6.837016 7.687009 7.250307 2.955143 2.951494 1.482138 2.525068 1.536428 3.894395 0.000000 1.863732 2.827651 2.680579 2.886231 6.871764 7.169536 6.325339 2.519832 3.882212 1.524561 5.044679 0.000000 8.373673 8.138423 9.560592 8.955320 1.202907 3.541703 1.439978 4.679128 3.300326 5.705943 2.576058 7.053946 0.000000 8.609398 8.784752 9.864682 8.908288 3.543218 1.202449 1.441261 4.783219 3.445471 5.887710 2.576166 7.206523 2.397610 0.000000 9.572474 9.337844 10.854302 10.006804 2.462481 3.557579 2.332165 5.953355 4.481144 6.912078 3.770186 8.326279 1.503687 2.381593 0.000000 9.695132 9.678575 11.014050 9.981075 3.557795 2.463394 2.332641 6.001845 4.545077 7.001390 3.770125 8.402941 2.382030 1.503235 1.423347 0.000000 10.627887 10.238427 11.929109 11.063923 3.173358 4.825318 3.685805 7.181027 5.709391 8.047623 5.084407 9.480773 2.610458 3.694442 1.377584 2.440609 0.000000 10.848102 10.853679 12.218715 11.016951 4.825221 3.175359 3.686369 7.261261 5.809585 8.200617 5.084224 9.615101 3.695023 2.609921 2.440842 1.377606 2.851991 0.000000 2.656581 1.454444 2.943664 3.899287 7.548173 9.421719 7.967164 4.813895 5.710450 3.709088 6.943482 3.267928 8.145060 9.099893 9.452398 9.955438 10.300140 11.209344 0.000000 2.644754 3.412735 1.451698 3.022726 10.591535 11.077108 10.298447 6.543270 7.820314 5.300475 9.063860 4.030796 10.907455 11.154777 12.161500 12.293298 13.216940 13.458750 3.868679 0.000000 11.708731 11.375826 13.071790 12.023652 4.556693 5.216504 4.663547 8.278492 6.771049 9.126758 6.132258 10.589364 3.846267 4.256847 2.390563 2.773444 1.415915 2.442978 11.539089 14.329655 0.000000 11.806694 11.650399 13.201464 12.002572 5.215527 4.558473 4.663780 8.312517 6.812440 9.192853 6.132198 10.648198 4.257489 3.845684 2.773662 2.390472 2.443008 1.415910 11.944840 14.438877 1.389698 0.000000 3.863835 2.342531 4.109703 4.840111 8.200297 10.489458 8.911866 6.109351 6.795555 4.992959 8.044030 4.735148 8.891966 10.060681 10.129199 10.758072 10.822865 11.976975 1.518808 4.663499 12.057693 12.578110 0.000000 3.322277 3.356065 2.446120 3.716510 10.943036 11.907123 10.929903 7.320368 8.471807 5.989463 9.782702 4.916731 11.368648 11.859840 12.615622 12.880575 13.563760 14.053579 3.634775 1.518687 14.705185 14.927588 3.924949 0.000000 4.455973 4.729081 5.189581 5.444822 4.548286 5.459275 4.127084 1.107245 2.177108 2.178724 2.747116 2.744917 4.791894 5.263004 6.198023 6.420583 7.373464 7.745496 4.618633 6.624939 8.570565 8.728998 5.920064 7.345593 0.000000 4.498309 5.247623 5.376671 5.087655 5.373929 4.673395 4.142479 1.107779 2.177368 2.177615 2.768113 2.753698 5.219985 4.859930 6.401340 6.230430 7.707271 7.421152 5.568833 6.701023 8.712952 8.591061 6.951581 7.667942 1.768660 0.000000 5.351496 5.156366 6.605143 5.969841 2.937346 4.399050 2.728542 2.180265 1.108997 2.760676 2.178148 4.175136 3.035124 3.842669 4.266234 4.636064 5.331010 5.917290 5.325674 7.911844 6.488527 6.731576 6.225173 8.371197 2.551649 3.098619 0.000000 5.406964 5.659338 6.767382 5.670880 4.092308 3.355828 2.733072 2.179239 1.108294 2.777194 2.180667 4.191973 3.662470 3.251752 4.547373 4.357442 5.777813 5.476477 6.185715 7.992385 6.669947 6.544873 7.233962 8.675245 3.097274 2.535304 1.768898 0.000000 2.916358 2.708486 4.227480 3.703643 5.257034 6.366492 5.114993 2.172241 2.740148 1.111791 4.163416 2.190315 5.526187 6.100590 6.743914 7.031075 7.752912 8.248002 3.112498 5.468783 8.888520 9.103041 4.207557 5.880587 2.542626 3.091421 2.500078 3.078735 0.000000 2.970289 3.538012 4.437848 3.149084 6.003229 5.719534 5.142681 2.172044 2.755600 1.112971 4.186139 2.183509 5.919819 5.772548 6.952371 6.877759 8.093964 7.964942 4.399311 5.544497 9.049631 8.993641 5.569469 6.267729 3.092402 2.526123 3.077446 2.534694 1.773823 0.000000 6.833465 6.935982 7.711578 7.642670 2.745237 3.876992 2.115655 2.780847 2.192334 4.202584 1.114326 5.179093 2.754900 3.389230 4.126865 4.398319 5.328565 5.747172 6.809027 9.136763 6.500063 6.671607 7.894398 9.809518 2.537264 3.127272 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4.241789 1.105272 5.245174 2.685295 3.370489 4.073540 4.367835 5.288267 5.745343 7.230044 9.363511 6.471430 6.660668 8.117339 10.200962 2.573018 3.147589 2.522166 3.095327 4.427095 4.786835 0.000000 6.952005 7.546186 7.988925 7.421909 3.948567 2.629166 2.085064 2.807157 2.189013 4.247505 1.105083 5.255083 3.382072 2.661448 4.370299 4.060557 5.752016 5.269651 7.877791 9.325377 6.659679 6.460385 8.898046 10.328647 3.129105 2.583097 3.095292 2.525631 4.778221 4.445041 1.799577 0.000000 2.414120 3.819192 2.987076 3.155681 7.555851 7.057350 6.600511 2.809266 4.254288 2.199535 5.257965 1.104831 7.560667 7.314629 8.787856 8.661475 10.066023 9.839705 4.422683 4.214359 11.103262 11.003025 5.867273 5.398664 3.117744 2.585139 4.790319 4.464321 3.110394 2.555030 5.455048 5.167879 0.000000 2.437094 3.096828 2.798657 3.831164 7.003042 7.653374 6.627597 2.850784 4.278987 2.208298 5.291871 1.104902 7.300927 7.621566 8.663856 8.827048 9.826180 10.116086 3.121988 4.285434 11.005865 11.134494 4.585389 5.130214 2.620310 3.190590 4.461944 4.822966 2.548544 3.111873 5.192528 5.507808 1.785668 0.000000 11.135726 10.756649 12.450553 11.666653 3.066745 5.767305 4.244634 7.561980 6.159832 8.461685 5.494773 9.859383 2.938142 4.540245 2.176803 3.452318 1.094476 3.974799 10.748248 13.827166 2.200659 3.468636 10.944822 14.307109 7.591723 8.161908 5.662806 6.405444 8.106003 8.661011 5.502392 6.271577 10.352048 9.923982 0.000000 11.179126 11.456380 12.622973 11.138953 5.767377 3.062577 4.243083 7.588553 6.199892 8.524638 5.491849 9.917704 4.539573 2.935181 3.452553 2.176303 3.974766 1.094451 12.028882 13.811898 3.468600 2.200970 12.618698 14.632340 8.170198 7.596816 6.467870 5.720182 8.715554 8.202922 6.256348 5.474149 9.960856 10.423158 5.069158 0.000000 3.118085 2.132026 3.600120 4.544208 7.173438 8.949007 7.496767 4.368073 5.272246 3.424513 6.447793 3.085038 7.748764 8.626344 9.077859 9.539501 9.991665 10.829753 1.110182 4.833529 11.236025 11.612036 2.186198 4.891968 4.062340 5.170795 4.879475 5.844854 2.784088 4.232749 6.250085 7.036412 4.127766 2.581265 9.866290 11.315356 0.000000 2.965812 2.129963 2.691367 4.348350 8.949995 10.389814 9.128842 5.684901 6.785390 4.565211 7.994127 3.695722 9.484461 10.194715 10.809957 11.189765 11.759601 12.459849 1.106960 3.563646 12.981710 13.299412 2.193806 3.329200 5.440716 6.279089 6.528533 7.252050 4.175218 5.207920 7.831820 8.449709 4.529909 3.234774 11.659654 12.875357 1.802116 0.000000 3.628565 4.594908 2.051399 4.127718 11.634928 11.600571 11.061537 7.197790 8.614881 6.139971 9.731793 4.684340 11.858487 11.841347 13.137662 13.127592 14.323840 14.303868 4.902068 1.102695 15.419412 15.410333 6.045675 2.196278 7.220040 7.155819 8.860753 8.814499 6.480124 6.387505 9.770739 9.727986 4.584898 4.670905 14.471595 14.435916 5.456398 4.132534 0.000000 2.851508 3.982178 2.124755 2.686432 11.280237 10.838922 10.515090 6.771202 8.036584 5.524382 9.293934 4.300607 11.365654 11.147586 12.524287 12.405402 13.710289 13.487547 4.814076 1.106609 14.705838 14.604113 5.874795 2.190092 7.059979 6.733463 8.293163 8.025424 5.886454 5.475679 9.525584 9.291513 4.217734 4.692560 13.940596 13.551963 5.457741 4.392756 1.803878 0.000000 12.928984 12.647948 14.364391 13.223274 5.360422 6.359139 5.724869 9.364746 7.857389 10.239302 7.166807 11.713633 4.791768 5.370213 3.410777 3.893423 2.180163 3.453877 12.833857 15.678273 1.095260 2.175412 13.021581 16.201806 9.591753 9.816195 7.523649 7.805862 9.982189 10.220434 7.430098 7.719810 12.107832 11.938736 2.535297 4.365884 12.024772 13.786168 16.367504 15.657037 0.000000 12.947666 12.946672 14.438507 12.997911 6.361272 5.357657 5.724760 9.375717 7.873236 10.265264 7.166187 11.738172 5.371354 4.790179 3.894361 3.410438 3.454151 2.180263 13.381041 15.671971 2.175476 1.095227 13.746048 16.344220 9.823048 9.591102 7.836484 7.540029 10.231802 10.033231 7.718293 7.416164 11.945851 12.146416 4.365728 2.536061 12.636824 14.308311 16.352365 15.488711 2.491655 0.000000 4.283554 2.666950 4.616117 5.102030 9.602662 11.292894 9.993812 7.053580 7.765798 5.757057 9.129415 5.401166 10.148172 10.986833 11.302059 11.761532 12.065531 12.926435 2.173874 5.037198 13.209469 13.604444 1.103078 4.174107 7.002041 7.826819 7.245473 8.060123 5.029141 6.124130 9.088736 9.757259 6.361639 5.259093 11.896691 13.393235 3.102044 2.531713 5.862695 5.610408 13.900601 14.554536 0.000000 4.369973 2.648795 5.182859 5.242176 7.986349 9.978550 8.532175 6.039737 6.484244 4.892834 7.813538 4.992410 8.556691 9.548819 9.665315 10.205938 10.359260 11.363588 2.175139 5.982900 11.505317 11.962920 1.103174 5.481733 5.997193 6.963180 5.806367 6.815099 3.945478 5.304255 7.774479 8.562029 6.069215 4.880743 10.158313 11.898396 2.534544 3.106932 6.843280 6.453675 12.164254 12.916574 1.787744 0.000000 4.944650 3.390620 5.174164 6.113041 8.743526 11.087046 9.482965 6.775462 7.443842 5.767338 8.628077 5.500505 9.471368 10.631845 10.706333 11.339480 11.398510 12.580844 2.172792 5.930849 12.639621 13.180164 1.106068 5.300592 6.468555 7.649612 6.818752 7.960573 4.934945 6.401426 8.386949 9.347585 6.529334 5.054267 11.103582 13.159336 2.528261 2.550856 6.583179 6.664364 13.288504 14.181218 1.795262 1.794301 0.000000 3.188498 3.031589 2.813436 3.410933 11.245846 11.655145 10.940522 7.361686 8.448064 5.925308 9.843539 4.962218 11.519989 11.722061 12.685050 12.794504 13.706859 13.910936 3.595642 2.185309 14.762722 14.856386 4.089572 1.104271 7.533799 7.694769 8.369695 8.527252 5.807507 6.005746 9.983657 10.117946 5.421572 5.139898 13.777366 14.131984 4.598596 3.221106 3.112312 2.527496 15.610813 15.766077 3.484458 4.762835 4.862547 0.000000 3.886407 3.777754 2.751752 4.623655 11.584636 12.356640 11.453356 7.744344 8.986569 6.489828 10.245904 5.287860 11.990866 12.371501 13.275299 13.482050 14.303506 14.690208 3.685959 2.185382 15.457047 15.634585 4.301559 1.104334 7.672009 8.058878 8.916214 9.261045 6.391275 6.835260 10.205349 10.510679 5.706543 5.108792 14.296190 14.969596 4.573741 2.829027 2.546855 3.109324 16.305846 16.600512 3.846330 5.250225 4.721266 1.796210 0.000000 4.442634 4.675130 3.456211 4.579787 12.730518 12.952941 12.339324 8.608026 9.832122 7.269212 11.150095 6.081062 12.999043 13.108531 14.204730 14.263948 15.280384 15.390898 5.054620 2.172297 16.347090 16.398051 5.623384 1.106341 8.723417 8.785608 9.863758 9.929198 7.308489 7.368904 11.254439 11.312654 6.302043 6.174712 15.370120 15.562159 5.988188 4.389077 2.541075 2.542069 17.226085 17.310883 4.993692 6.422922 6.220483 1.789473 1.790766 0.000000 0.5395385 0.0575727 0.0549021 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= 274 274 275 275 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 96716 LenC2= 13981 LenP2D= 41966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.81D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1432.13132615109 -1431.90399301154 0.227333139549 -1432.60039683881 -0.696403827271 -1432.73957985972 -0.139183020916 -1432.84390842979 -0.104328570063 -1432.85464488548 -0.010736455688 -1432.85534847875 -0.000703593274 -1432.85544688382 -0.000098405071 -1432.85547545784 -0.000028574015 -1432.85517913758 0.000296320253 -1432.85518166217 -0.000002524584 -1432.85518069355 0.000000968618 -1432.85518236190 -0.000001668351 -1432.85518245052 -0.000000088623 -1432.85518245293 -0.000000002401 -1432.85518245311 -0.000000000183 -1432.85518245316 -0.000000000054 -1432.85518245315 0.000000000015 -1432.85518245 18 1.427925186114e+03 -7.628453050145e+03 2.633300729449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -7.70840644e-01 -9.08025129e-01 -9.63142221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038712064 -0.008562759 -0.093372404 -0.003491803 -0.024857403 0.010974091 0.010913941 0.007031821 -0.021115840 0.010963671 0.056115639 0.110867310 0.037087480 -0.060567902 -0.035493823 0.007817108 0.077592378 0.013907390 -0.000176468 0.001515725 -0.001316841 0.000410398 -0.000199027 0.002777287 -0.000660519 -0.001048402 0.000723732 -0.011299085 -0.000508085 0.001200699 -0.009424553 -0.000968816 -0.001484708 0.000873541 0.003613609 0.000459722 -0.033885849 0.065695943 0.033542684 -0.003763184 -0.078637010 -0.017919416 0.011557730 0.016463331 -0.002642614 0.016063989 -0.005792425 -0.010427609 -0.007352867 -0.013907427 0.001043273 -0.011474173 0.006721760 0.008302159 -0.001864622 -0.017397586 -0.003369974 0.020569564 0.009852107 -0.010547085 -0.000883254 -0.017119503 -0.003491398 -0.007441538 0.013942201 0.007597053 -0.000262852 -0.007043230 0.000724764 0.004267191 -0.006211988 0.006277648 0.000194541 -0.001927133 -0.001108976 -0.000314143 0.001322188 0.000769689 -0.000078677 0.000642378 -0.002456171 -0.000622095 0.001867864 -0.001519739 0.001317140 0.002121292 -0.001203330 0.002288729 -0.000815735 -0.002774010 -0.001049738 0.001021366 0.005184723 -0.001411682 -0.006006599 0.002576672 0.003097162 -0.002880547 0.004710621 0.002897279 -0.004279528 0.003248203 0.001127416 -0.002263199 -0.001190018 0.000128188 0.002654241 0.000547859 0.000966233 -0.002272248 -0.004342688 -0.002277542 -0.000131943 0.000155481 0.004522829 -0.001008315 0.006626583 0.000141086 -0.001518570 -0.000917552 -0.002328046 -0.001521592 0.001006302 -0.002556713 -0.000382574 0.001406995 0.004346237 0.002169212 -0.000304730 -0.003525866 0.000248995 0.000098950 -0.000020517 -0.004661420 -0.005859366 -0.003115659 0.000964326 0.002868480 0.000399340 -0.001013165 -0.005458583 0.006042714 0.001947757 0.000718506 0.110867310 0.019838666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1432.89286360531 -1432.89287288614 -0.000009280829 -1432.89284995191 0.000022934225 -1432.89284305093 0.000006900978 -1432.89285300659 -0.000009955659 -1432.89285285294 0.000000153658 -1432.89285339270 -0.000000539766 -1432.89285339873 -0.000000006031 -1432.89285339932 -0.000000000591 -1432.89285339935 -0.000000000024 -1432.89285339936 -0.000000000014 -1432.89285340 11 1.426495706232e+03 -7.530749475909e+03 2.585447339601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 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AuxInfo=1/0/N:23,24,19,20,8,21,22,9,10,17,18,11,12,15,16,13,14,7,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.4/rA:48P4OOO1O1O1NCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s7s9;s1s10;s5s7;s6s7;s13;s14s15;s15;s16;s2;s3;s17;s18s21;s19;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000256579 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.15936099999976 0 1 AuxInfo=1/0/N:23,24,19,20,8,21,22,9,10,17,18,11,12,15,16,13,14,7,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.4/rA:48P4OOO1O1O1NCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s7s9;s1s10;s5s7;s6s7;s13;s14s15;s15;s16;s2;s3;s17;s18s21;s19;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25726.inp" -scrdir="/scratch/" chk=000256579-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 000256579 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000056 0.089111 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.343146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.9135392612 296 684 296 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.15936099999976 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5.714017 4.266263 3.246308 2.748879 2.183154 1.107039 2.807751 2.176459 4.241596 3.762061 3.209865 4.637827 4.381217 5.916512 5.503555 6.483958 8.165650 6.787837 6.614684 7.317840 8.961905 3.098287 2.530051 1.784243 0.000000 3.045181 2.907302 4.440264 3.867276 5.520478 6.331916 5.195841 2.183178 2.788993 1.107693 4.224830 2.184090 5.714027 6.121715 6.914793 7.119878 7.983737 8.341100 3.357880 5.744430 9.092915 9.249519 4.264683 6.260234 2.545544 3.097188 2.566401 3.127570 0.000000 2.984605 3.617930 4.529847 3.149292 6.247380 5.652204 5.214232 2.182366 2.803890 1.107538 4.240119 2.178842 6.087943 5.788098 7.113437 6.960922 8.316531 8.048776 4.554906 5.653590 9.249633 9.132316 5.578228 6.435649 3.098208 2.528644 3.138846 2.591238 1.774950 0.000000 6.964944 7.215994 7.920725 7.746127 2.672270 3.923983 2.088130 2.808220 2.188239 4.241789 1.105272 5.245174 2.685294 3.370489 4.073540 4.367835 5.288267 5.745342 7.230044 9.363511 6.471430 6.660668 8.117339 10.200963 2.573018 3.147589 2.522165 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1.803877 0.000000 12.928984 12.647948 14.364391 13.223274 5.360422 6.359139 5.724869 9.364746 7.857390 10.239302 7.166807 11.713633 4.791767 5.370213 3.410776 3.893422 2.180163 3.453877 12.833857 15.678273 1.095260 2.175412 13.021582 16.201806 9.591753 9.816195 7.523649 7.805862 9.982189 10.220434 7.430098 7.719810 12.107832 11.938736 2.535298 4.365883 12.024771 13.786168 16.367504 15.657037 0.000000 12.947667 12.946673 14.438508 12.997911 6.361272 5.357657 5.724760 9.375717 7.873237 10.265264 7.166188 11.738172 5.371355 4.790180 3.894360 3.410439 3.454151 2.180264 13.381042 15.671972 2.175476 1.095228 13.746049 16.344220 9.823048 9.591102 7.836484 7.540029 10.231802 10.033231 7.718293 7.416164 11.945852 12.146416 4.365728 2.536062 12.636824 14.308312 16.352365 15.488711 2.491654 0.000000 4.283555 2.666951 4.616118 5.102030 9.602663 11.292894 9.993813 7.053580 7.765798 5.757058 9.129416 5.401166 10.148173 10.986833 11.302060 11.761533 12.065531 12.926435 2.173875 5.037198 13.209469 13.604445 1.103078 4.174107 7.002042 7.826820 7.245473 8.060123 5.029143 6.124131 9.088736 9.757260 6.361640 5.259093 11.896692 13.393235 3.102045 2.531713 5.862695 5.610408 13.900601 14.554537 0.000000 4.369974 2.648796 5.182859 5.242176 7.986349 9.978550 8.532175 6.039737 6.484244 4.892835 7.813539 4.992410 8.556691 9.548819 9.665316 10.205938 10.359260 11.363587 2.175139 5.982900 11.505317 11.962919 1.103175 5.481734 5.997194 6.963181 5.806367 6.815099 3.945479 5.304255 7.774479 8.562030 6.069215 4.880743 10.158313 11.898396 2.534545 3.106933 6.843280 6.453675 12.164254 12.916575 1.787744 0.000000 4.944651 3.390620 5.174164 6.113041 8.743526 11.087046 9.482966 6.775462 7.443842 5.767338 8.628077 5.500505 9.471368 10.631845 10.706334 11.339480 11.398510 12.580844 2.172792 5.930848 12.639622 13.180164 1.106068 5.300591 6.468556 7.649612 6.818753 7.960573 4.934945 6.401426 8.386949 9.347585 6.529334 5.054267 11.103583 13.159336 2.528261 2.550856 6.583178 6.664363 13.288505 14.181219 1.795263 1.794302 0.000000 3.188498 3.031589 2.813436 3.410933 11.245846 11.655144 10.940522 7.361686 8.448064 5.925308 9.843539 4.962218 11.519989 11.722061 12.685050 12.794504 13.706859 13.910936 3.595643 2.185309 14.762723 14.856386 4.089572 1.104271 7.533800 7.694770 8.369695 8.527252 5.807508 6.005746 9.983657 10.117946 5.421572 5.139898 13.777366 14.131984 4.598597 3.221106 3.112312 2.527495 15.610814 15.766077 3.484459 4.762836 4.862547 0.000000 3.886408 3.777754 2.751752 4.623656 11.584636 12.356640 11.453356 7.744344 8.986569 6.489828 10.245904 5.287860 11.990866 12.371501 13.275299 13.482050 14.303506 14.690208 3.685959 2.185381 15.457048 15.634585 4.301559 1.104334 7.672010 8.058878 8.916214 9.261045 6.391276 6.835261 10.205349 10.510679 5.706543 5.108793 14.296191 14.969596 4.573741 2.829026 2.546856 3.109324 16.305846 16.600512 3.846330 5.250226 4.721265 1.796211 0.000000 4.442634 4.675130 3.456210 4.579787 12.730519 12.952941 12.339325 8.608027 9.832122 7.269213 11.150096 6.081062 12.999043 13.108532 14.204731 14.263949 15.280385 15.390898 5.054621 2.172297 16.347090 16.398052 5.623385 1.106341 8.723417 8.785609 9.863758 9.929199 7.308490 7.368905 11.254440 11.312655 6.302043 6.174712 15.370120 15.562159 5.988189 4.389078 2.541075 2.542069 17.226086 17.310884 4.993693 6.422923 6.220483 1.789473 1.790766 0.000000 C17H24NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.15936099999976 AuxInfo=1/0/N:23,24,19,20,8,21,22,9,10,17,18,11,12,15,16,13,14,7,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(19,20)(22,23)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.4/rA:48P4OOO1O1O1NCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s8;s7s9;s1s10;s5s7;s6s7;s13;s14s15;s15;s16;s2;s3;s17;s18s21;s19;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5395385 0.0575727 0.0549021 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= 96716 LenC2= 13981 LenP2D= 41966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.81D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 270 270 271 272 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1432.15558716803 -1431.62238398364 0.533203184397 -1432.48792555869 -0.865541575048 -1432.55676992478 -0.068844366099 -1432.83690066245 -0.280130737670 -1432.87931452774 -0.042413865289 -1432.89113653997 -0.011822012225 -1432.89247256656 -0.001336026593 -1432.89254694628 -0.000074379716 -1432.89259131127 -0.000044364991 -1432.89265390480 -0.000062593532 -1432.89265440324 -0.000000498443 -1432.89265361559 0.000000787651 -1432.89265665136 -0.000003035773 -1432.89265692959 -0.000000278229 -1432.89265694102 -0.000000011421 -1432.89265694127 -0.000000000258 -1432.89265694134 -0.000000000069 -1432.89265694137 -0.000000000030 -1432.89265694 19 1.426496673114e+03 -7.530751172011e+03 2.585448302694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 600000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.25D+02 1.50D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 3.66D+02 5.33D+00. 144 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 9.71D-01 9.46D-02. 144 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 5.05D-04 2.16D-03. 89 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 4.10D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.64D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.82D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.389 -14.147 232.987 33.894 15.271 167.462 424.895 -21.840 514.211 83.478 79.649 329.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5168.200S 2018-02-23T23:45:09.000+01:00 -76.47829 -18.78206 -18.77831 -18.77360 -18.77344 -18.73092 -14.06040 -10.03084 -10.03059 -9.95665 -9.95166 -9.94678 -9.94488 -9.94456 -9.94066 -9.94047 -9.93944 -9.93915 -9.92704 -9.91297 -9.90852 -9.90602 -9.89271 -9.88977 -6.44960 -4.66685 -4.66608 -4.66376 -0.99007 -0.97219 -0.95081 -0.91601 -0.89041 -0.86466 -0.81320 -0.75379 -0.73688 -0.71238 -0.70290 -0.68839 -0.68248 -0.65164 -0.62229 -0.60420 -0.57718 -0.56562 -0.56339 -0.55862 -0.53672 -0.51974 -0.50696 -0.47802 -0.45985 -0.45751 -0.44438 -0.43823 -0.43570 -0.43185 -0.42166 -0.41732 -0.41345 -0.41065 -0.39985 -0.38906 -0.38653 -0.38245 -0.37846 -0.37256 -0.36051 -0.35868 -0.35567 -0.35267 -0.34881 -0.34447 -0.33998 -0.33651 -0.33323 -0.32569 -0.32542 -0.31503 -0.31163 -0.30875 -0.29610 -0.29485 -0.27560 -0.26100 -0.25898 -0.24827 -0.24488 -0.24066 -0.23938 -0.22942 -0.22787 -0.22365 -0.12572 -0.08092 -0.02627 -0.02496 0.00983 0.01221 0.04168 0.05693 0.06871 0.07024 0.07717 0.08306 0.08819 0.09529 0.10060 0.10154 0.10626 0.10844 0.11334 0.11450 0.11782 0.12015 0.12627 0.12643 0.13389 0.14034 0.14448 0.15034 0.15263 0.15968 0.16283 0.16761 0.16872 0.17658 0.17919 0.18349 0.18489 0.18696 0.18800 0.18923 0.19587 0.19990 0.20723 0.21176 0.21421 0.21918 0.22376 0.23046 0.23995 0.24615 0.24950 0.26247 0.26513 0.26765 0.27127 0.27520 0.27861 0.28057 0.28694 0.28926 0.29428 0.29636 0.30370 0.30773 0.31064 0.31544 0.31948 0.32389 0.32954 0.33565 0.33888 0.34707 0.34805 0.35671 0.35923 0.37098 0.37650 0.38039 0.39551 0.40318 0.40933 0.40944 0.42547 0.42771 0.43176 0.43296 0.43492 0.43931 0.44215 0.45306 0.45777 0.48497 0.48879 0.49788 0.50281 0.52187 0.52863 0.53804 0.54203 0.54461 0.55460 0.59347 0.59809 0.60055 0.62163 0.63603 0.65594 0.66274 0.66589 0.67453 0.70584 0.72935 0.74110 0.74642 0.76845 0.77265 0.78326 0.78857 0.79196 0.80832 0.81717 0.83106 0.84707 0.85023 0.87818 0.88286 0.88828 0.89387 0.90424 0.90863 0.93105 0.94338 0.94424 0.94657 0.96798 0.98251 0.98443 0.99900 1.00161 1.01226 1.02185 1.02574 1.04264 1.05434 1.06059 1.07123 1.07765 1.08180 1.08651 1.09094 1.09798 1.11043 1.12842 1.14171 1.14560 1.15546 1.16553 1.18381 1.18453 1.20692 1.21562 1.24766 1.25705 1.28274 1.30627 1.32122 1.42107 1.43542 1.53230 1.54536 1.58961 1.66651 1.71785 1.74073 4.68034 4.74066 4.81863 6.30857 22.24979 22.46233 22.47486 22.49070 22.49372 22.54280 22.55391 22.55558 22.56756 22.60287 22.61606 22.62087 22.64980 22.66253 22.66654 22.66689 22.76537 31.48866 41.45718 41.50582 41.52672 41.54821 41.55204 166.68158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.286544 -0.507691 -0.528400 -0.625516 -0.201675 -0.198661 -0.219264 -0.347295 -0.378437 -0.319610 -0.369747 -0.801953 0.083379 0.083608 0.181264 0.179282 -0.354136 -0.353232 -0.218914 -0.254352 -0.211247 -0.211218 -0.659688 -0.651736 0.195364 0.203188 0.225761 0.226968 0.220669 0.236682 0.238275 0.240620 0.288953 0.262980 0.269551 0.270321 0.199450 0.226826 0.222089 0.240555 0.239071 0.239332 0.233131 0.232691 0.204807 0.250601 0.215105 0.215705 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 P O O O O O N C C C C C C C C C C C C C C C C C 1.286544 -0.507691 -0.528400 -0.625516 -0.201675 -0.198661 -0.219264 0.051257 0.074293 0.137741 0.109149 -0.250020 0.083379 0.083608 0.181264 0.179282 -0.084585 -0.082911 0.207361 0.208292 0.027824 0.028115 0.010941 0.029675 0.00000 -8.70087328e-01 1.01974169e+00 9.49104097e-01 2.99388976e+02 -1.41473515e+01 2.32987226e+02 3.38935741e+01 1.52705389e+01 1.67461738e+02 -15.8701 -8.0533 -6.7091 -5.2605 -0.0010 0.0006 0.0015 9.1882 15.6839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4964 8.1608 15.1628 22.8322 23.7281 34.2069 43.9424 51.7803 61.4239 77.7397 98.2501 103.7095 119.4299 126.6577 133.0616 137.6493 160.9185 177.0573 203.3070 222.4794 229.4818 246.8652 250.3460 261.1749 278.5588 295.9387 311.9891 338.4125 342.2196 393.3648 404.5814 414.2184 446.4988 455.8399 464.4620 522.9838 538.1223 594.5951 608.9128 658.9329 660.2502 676.6505 699.8156 716.1805 734.5194 738.4111 753.8841 785.1336 796.4440 800.7185 802.9142 809.9719 854.3275 860.8742 880.4245 907.0794 930.0445 945.8911 974.7670 1001.6959 1006.5191 1014.9367 1016.6478 1019.2969 1023.4981 1036.4565 1048.1274 1070.3446 1072.4960 1076.2064 1091.4762 1094.4299 1106.0051 1130.1497 1145.6097 1167.4907 1170.6054 1199.0259 1203.1396 1228.8076 1250.7553 1253.9980 1272.7423 1278.8092 1283.1575 1293.0754 1297.2041 1328.8553 1333.3292 1342.9591 1353.4601 1354.1841 1361.3732 1373.7243 1388.8242 1393.3541 1416.1640 1424.0477 1446.0428 1453.7360 1455.3350 1456.5081 1461.2503 1464.9943 1466.3243 1472.9933 1475.7423 1482.3605 1486.4555 1490.8390 1614.7406 1617.7110 1627.3633 1676.0375 2958.8059 2959.1972 2984.3654 2985.9465 2990.3515 2993.8316 3005.2319 3007.4263 3011.7617 3018.9925 3031.8776 3040.2289 3052.6128 3075.0330 3081.1154 3081.4279 3088.4767 3090.8844 3103.6074 3108.3506 3139.7592 3153.1679 3164.6750 3174.7400 4.8453 5.3613 4.5051 4.7350 2.2547 3.3620 2.2852 3.0806 2.4980 3.6689 2.7516 6.7110 2.1261 5.0358 3.6386 4.9932 4.1818 4.4509 3.5553 2.0632 4.1440 1.2794 1.7174 3.2477 3.6203 4.6928 5.5962 5.4991 6.9407 4.0232 3.4897 3.8938 3.7816 4.8784 4.8497 7.2079 6.8038 7.1699 7.2541 4.7973 6.7137 4.9881 5.5374 3.1518 2.0960 1.3662 1.3535 5.2198 1.6826 1.1226 1.5453 1.1107 3.0021 3.3248 3.6227 1.3895 1.6016 7.1155 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