Gaussian 09 GINC-KIMIK2035 CBGUSER 000210682 EM64L-G09RevD.01 20-Nov-2017 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 343.21800959999973 0 1 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15798.inp" -scrdir="/scratch/" chk=000210682.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 000210682 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 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 26 26 26 12 13 7 8 14 11 22 23 12 9 15 12 16 11 13 27 28 29 30 31 32 17 18 19 33 20 34 21 35 24 36 20 37 38 25 26 39 40 41 42 43 44 25 45 46 1.3428 1.3446 1.3453 1.3463 1.4794 1.3962 1.4151 1.4275 1.5007 1.4938 1.4931 1.3559 1.436 1.4084 1.4531 1.401 1.5375 1.5223 1.1099 1.1111 1.1126 1.1107 1.1031 1.1026 1.405 1.4145 1.3857 1.089 1.3866 1.0899 1.4018 1.094 1.3902 1.094 1.4174 1.0919 1.0883 1.396 1.5082 1.1019 1.0993 1.1024 1.1021 1.0995 1.1021 1.4027 1.0915 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 11 11 22 5 5 5 9 8 8 12 11 11 11 13 13 27 6 6 6 10 10 29 4 4 7 4 4 4 10 10 31 5 5 17 8 8 19 9 9 20 14 14 21 14 14 24 15 15 20 16 16 19 17 17 25 6 6 6 39 39 40 6 6 6 42 42 43 18 18 25 21 21 24 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 13 8 14 14 22 23 23 12 9 15 15 12 16 16 13 27 28 27 28 28 10 29 30 29 30 30 7 9 9 10 31 32 31 32 32 17 18 18 19 33 33 20 34 34 21 35 35 24 36 36 20 37 37 19 38 38 25 26 26 39 40 41 40 41 41 42 43 44 43 44 44 25 45 45 24 46 46 2 3 21 3 21 21 116.0112 110.6618 119.0673 130.2695 110.3978 111.1537 110.152 106.6364 106.7401 132.6504 120.604 104.4682 120.6586 134.8719 110.7544 110.864 109.9241 109.8154 110.5953 104.7351 108.5665 108.5769 113.2672 109.3113 110.373 106.6666 126.2116 122.296 111.4921 102.1889 107.8942 108.0814 113.8848 113.8151 110.3497 120.2072 119.7185 120.0738 117.4739 121.0311 121.4948 118.1876 119.8225 121.9898 119.2257 120.5495 120.2234 119.5223 119.9282 120.5491 122.0546 119.4437 118.5017 121.0197 120.1573 118.8229 121.0461 117.8913 121.0612 109.0142 115.1028 108.8638 108.6011 106.7543 108.1869 108.7964 115.02 109.181 108.3319 106.9047 108.3072 120.9109 119.674 119.4149 119.2146 121.5214 119.2639 103.5336 103.4027 116.4181 103.7416 114.0756 114.144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 8 14 7 7 14 14 7 7 8 8 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 5 5 5 5 15 15 5 5 9 9 8 8 16 16 8 8 12 12 13 13 13 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 5 5 18 18 5 5 17 17 8 8 33 33 9 9 34 34 14 14 35 35 14 14 36 36 15 15 37 37 17 17 26 26 17 17 17 25 25 25 18 18 45 45 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 24 24 24 24 12 12 13 13 13 7 7 8 8 8 8 14 14 14 14 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 12 12 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 26 26 25 25 25 25 7 9 10 31 32 12 12 9 15 9 15 17 18 17 18 10 29 30 10 29 30 39 40 41 39 40 41 42 43 44 42 43 44 4 9 12 16 12 16 19 33 19 33 4 7 4 7 20 34 20 34 6 29 30 6 29 30 6 29 30 4 31 32 4 31 32 4 31 32 21 35 21 35 24 36 24 36 20 37 20 37 19 38 19 38 25 26 25 26 25 45 25 45 16 38 16 38 24 46 24 46 1 2 3 1 2 3 21 46 21 46 0.1379 179.9484 179.911 -59.7551 59.5741 0.3851 179.9899 -0.2809 178.845 -179.8282 -0.7024 162.8881 -16.8563 -17.5965 162.6591 -159.4848 -40.7392 77.5464 77.9674 -163.2871 -45.0015 61.9239 -60.3537 178.0246 -174.9433 62.7791 -58.8425 -175.5256 62.7724 -59.1909 61.7847 -59.9174 178.1194 179.488 -0.3398 0.0693 179.7137 -179.1837 0.4606 -179.4089 0.4227 -0.3814 179.4501 -179.6659 0.1698 0.7658 -179.3985 -0.1874 179.9167 179.3267 -0.5692 172.2173 53.9357 -63.0848 -65.6158 176.1027 59.0821 49.7047 -68.5768 174.4026 169.064 52.9959 -74.6778 46.2863 -69.7818 162.5444 -68.8151 175.1168 47.4431 179.31 -1.111 -0.9466 178.6325 -179.7638 0.4709 0.4915 -179.2738 0.0518 179.998 -179.779 0.1673 -0.1434 179.9844 179.7502 -0.1221 0.7522 -179.6593 -178.8283 0.7602 0.1758 -179.973 179.9397 -0.2092 0.2177 -179.9083 -179.729 0.1449 -0.0953 179.7938 -179.6707 0.2184 176.5781 -62.8795 56.1591 -3.8334 116.7089 -124.2524 -0.3748 179.7336 179.7737 -0.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 14561 LenP2D= 44494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00217 0.00268 0.00427 0.00451 0.00537 0.00596 0.00952 0.01359 0.01460 0.01543 0.01756 0.01802 0.01885 0.01890 0.01962 0.01991 0.02041 0.02057 0.02074 0.02089 0.02112 0.02124 0.02162 0.02166 0.02177 0.02198 0.02231 0.02399 0.03185 0.03486 0.03712 0.04273 0.04877 0.05361 0.05487 0.05628 0.06826 0.06859 0.07268 0.07294 0.07993 0.09174 0.10253 0.11065 0.11288 0.11947 0.12794 0.13253 0.15478 0.15751 0.15876 0.15981 0.15990 0.15998 0.16001 0.16003 0.16004 0.16012 0.16032 0.16050 0.16055 0.16115 0.17791 0.19050 0.20637 0.21669 0.21978 0.22015 0.22332 0.22640 0.23273 0.23559 0.24058 0.24355 0.24611 0.24879 0.24954 0.25063 0.25283 0.25936 0.26458 0.26885 0.28848 0.30117 0.30540 0.32333 0.32493 0.32502 0.32668 0.32934 0.33107 0.33339 0.33393 0.33420 0.33426 0.33459 0.33554 0.33747 0.33921 0.34345 0.34580 0.34613 0.34673 0.34745 0.34833 0.34973 0.35012 0.35108 0.35402 0.35758 0.36560 0.39408 0.41034 0.41136 0.41758 0.41930 0.42106 0.42990 0.43327 0.44512 0.45144 0.45986 0.46892 0.47081 0.48058 0.49854 0.51985 0.52521 0.54719 0.55898 0.57363 RFO step: Lambda=-3.89246773D-08. 1 2 0.00071523 0.00000046 0.00000034 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.67470 2.69621 2.68107 2.59291 2.81735 2.68964 2.66241 2.67811 2.79955 2.79296 2.79234 2.54828 2.71207 2.68048 2.72921 2.67168 2.91853 2.88724 2.08836 2.08796 2.09450 2.12442 2.09287 2.09242 2.67626 2.68642 2.66206 2.06319 2.65836 2.06756 2.66750 2.06158 2.65959 2.06352 2.69515 2.07047 2.06884 2.67003 2.83750 2.08771 2.11757 2.08737 2.08687 2.11829 2.08383 2.66890 2.06861 2.06633 2.02732 1.93952 2.05395 2.28959 1.94889 1.97805 1.94857 1.83382 1.85490 2.32362 2.10346 1.82983 2.11709 2.33594 1.93893 1.93654 1.89920 1.89224 1.91723 1.87877 1.96872 1.87123 1.94806 1.90105 1.90792 1.86301 2.15796 2.15884 1.96638 1.86027 1.89361 1.89253 1.96383 1.96093 1.89037 2.11574 2.08108 2.08615 2.04904 2.14391 2.08980 2.06085 2.09973 2.12256 2.08538 2.11371 2.08346 2.09443 2.06988 2.11888 2.13247 2.07193 2.07878 2.10289 2.09668 2.08353 2.11934 2.07463 2.08802 1.91461 1.98188 1.91266 1.88513 1.88424 1.88262 1.90701 1.97368 1.92926 1.88529 1.87789 1.88783 2.11178 2.08367 2.08772 2.06861 2.10222 2.11235 1.84212 1.86126 1.96941 1.83996 1.97098 1.96938 0.00566 -3.13637 -3.12700 -1.00816 1.04140 0.02404 -3.13220 -0.02335 3.06381 3.13548 -0.06055 2.76376 -0.35531 -0.39599 2.76812 -2.93093 -0.83828 1.19609 1.13348 -3.05706 -1.02268 0.99010 -1.12092 3.05588 -3.05845 1.11372 -0.99267 -3.13799 1.04484 -1.07464 0.92625 -1.17410 2.98961 3.12590 -0.01530 0.01311 3.13061 -3.08238 0.03512 -3.11028 -0.00032 -0.02935 3.08061 -3.13964 0.00156 0.03050 -3.11149 -0.01284 3.13955 3.09646 -0.03433 2.98848 0.91309 -1.11647 -1.18834 3.01945 0.98988 0.87563 -1.19977 3.05385 3.09666 1.02313 -1.11597 0.96435 -1.10917 3.03491 -1.08430 3.12536 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-0.00004 -0.00004 0.00002 0.00008 -0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00006 0.00001 -0.00010 0.00008 0.00006 0.00006 -0.00002 -0.00004 0.00003 0.00005 -0.00007 0.00001 -0.00003 0.00002 0.00005 0.00004 -0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00007 0.00011 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00008 -0.00013 0.00012 -0.00009 0.00000 0.00001 0.00057 0.00049 -0.00062 -0.00077 -0.00073 -0.00003 0.00009 0.00003 -0.00011 -0.00012 -0.00025 0.00017 0.00010 0.00032 0.00025 0.00062 0.00057 0.00062 0.00051 0.00047 0.00051 0.00002 0.00006 -0.00001 0.00011 0.00015 0.00007 0.00004 0.00002 0.00001 -0.00008 -0.00010 -0.00010 -0.00004 0.00003 -0.00001 -0.00003 0.00010 0.00008 0.00006 0.00007 -0.00009 -0.00008 0.00005 -0.00001 0.00008 0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00023 -0.00021 -0.00018 -0.00031 -0.00029 -0.00026 -0.00037 -0.00034 -0.00031 -0.00100 -0.00087 -0.00095 -0.00091 -0.00078 -0.00085 -0.00087 -0.00074 -0.00081 -0.00009 -0.00015 -0.00002 -0.00008 0.00019 0.00023 0.00012 0.00016 0.00005 0.00005 0.00004 0.00004 -0.00001 0.00004 -0.00006 0.00000 -0.00016 -0.00004 -0.00011 0.00002 -0.00003 0.00007 -0.00008 0.00002 0.00000 -0.00006 0.00000 -0.00006 0.00025 -0.00003 0.00012 -0.00015 0.00143 0.00162 0.00150 0.00155 0.00174 0.00162 -0.00015 0.00013 -0.00025 0.00003 2.67478 2.69609 2.68102 2.59289 2.81732 2.68969 2.66240 2.67808 2.79949 2.79293 2.79226 2.54824 2.71209 2.68046 2.72922 2.67165 2.91857 2.88726 2.08837 2.08797 2.09449 2.12440 2.09288 2.09241 2.67623 2.68643 2.66206 2.06320 2.65836 2.06756 2.66754 2.06160 2.65956 2.06352 2.69514 2.07047 2.06884 2.67006 2.83753 2.08772 2.11754 2.08739 2.08688 2.11825 2.08387 2.66888 2.06861 2.06633 2.02734 1.93953 2.05390 2.28964 1.94895 1.97806 1.94861 1.83382 1.85488 2.32369 2.10341 1.82985 2.11712 2.33588 1.93896 1.93648 1.89926 1.89219 1.91729 1.87873 1.96868 1.87125 1.94813 1.90102 1.90789 1.86300 2.15801 2.15879 1.96638 1.86026 1.89355 1.89253 1.96373 1.96101 1.89043 2.11580 2.08106 2.08612 2.04907 2.14395 2.08973 2.06085 2.09970 2.12258 2.08543 2.11375 2.08338 2.09445 2.06988 2.11886 2.13248 2.07190 2.07879 2.10287 2.09669 2.08355 2.11929 2.07457 2.08813 1.91456 1.98189 1.91268 1.88512 1.88422 1.88266 1.90699 1.97369 1.92922 1.88531 1.87790 1.88785 2.11180 2.08363 2.08773 2.06860 2.10221 2.11236 1.84220 1.86113 1.96953 1.83987 1.97098 1.96939 0.00623 -3.13587 -3.12762 -1.00894 1.04068 0.02401 -3.13211 -0.02333 3.06370 3.13536 -0.06080 2.76392 -0.35521 -0.39568 2.76837 -2.93031 -0.83771 1.19671 1.13399 -3.05659 -1.02217 0.99012 -1.12086 3.05587 -3.05834 1.11387 -0.99260 -3.13796 1.04486 -1.07462 0.92617 -1.17420 2.98950 3.12586 -0.01527 0.01310 3.13058 -3.08228 0.03520 -3.11023 -0.00025 -0.02944 3.08053 -3.13959 0.00154 0.03057 -3.11148 -0.01287 3.13957 3.09640 -0.03434 2.98825 0.91288 -1.11665 -1.18865 3.01916 0.98963 0.87526 -1.20011 3.05354 3.09566 1.02226 -1.11692 0.96344 -1.10995 3.03405 -1.08517 3.12462 0.98544 3.12332 -0.05645 -0.04079 3.06262 -3.13168 0.00969 0.03199 -3.10984 0.00321 3.13843 -3.10779 0.02743 -0.01349 -3.14139 3.11711 -0.01079 0.02183 3.11074 -3.08225 0.00666 -0.00357 3.13044 3.13826 -0.01092 0.01872 -3.13646 -3.11647 0.01153 0.00641 -3.13087 -3.08210 0.06381 2.64282 -1.55281 0.53161 -0.55049 1.53707 -2.66170 -0.01558 3.12167 3.13362 -0.01232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.005244 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.873562e-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 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 26 26 26 12 13 7 8 14 11 22 23 12 9 15 12 16 11 13 27 28 29 30 31 32 17 18 19 33 20 34 21 35 24 36 20 37 38 25 26 39 40 41 42 43 44 25 45 46 1.4154 1.4268 1.4188 1.3721 1.4909 1.4233 1.4089 1.4172 1.4815 1.478 1.4776 1.3485 1.4352 1.4184 1.4442 1.4138 1.5444 1.5279 1.1051 1.1049 1.1084 1.1242 1.1075 1.1073 1.4162 1.4216 1.4087 1.0918 1.4067 1.0941 1.4116 1.0909 1.4074 1.092 1.4262 1.0956 1.0948 1.4129 1.5015 1.1048 1.1206 1.1046 1.1043 1.121 1.1027 1.4123 1.0947 1.0935 -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 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 12 7 7 8 11 11 22 5 5 5 9 8 8 12 11 11 11 13 13 27 6 6 6 10 10 29 4 4 7 4 4 4 10 10 31 5 5 17 8 8 19 9 9 20 14 14 21 14 14 24 15 15 20 16 16 19 17 17 25 6 6 6 39 39 40 6 6 6 42 42 43 18 18 25 21 21 24 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 13 8 14 14 22 23 23 12 9 15 15 12 16 16 13 27 28 27 28 28 10 29 30 29 30 30 7 9 9 10 31 32 31 32 32 17 18 18 19 33 33 20 34 34 21 35 35 24 36 36 20 37 37 19 38 38 25 26 26 39 40 41 40 41 41 42 43 44 43 44 44 25 45 45 24 46 46 2 3 21 3 21 21 116.1568 111.1265 117.6826 131.1841 111.6631 113.3341 111.6446 105.0703 106.2781 133.1335 120.5194 104.8413 121.3002 133.8395 111.0924 110.9557 108.8164 108.4172 109.8489 107.6456 112.7991 107.2139 111.6154 108.9219 109.3156 106.7425 123.6421 123.6926 112.6653 106.5854 108.4961 108.4339 112.519 112.3528 108.3101 121.2227 119.2371 119.5277 117.4016 122.8369 119.7369 118.0778 120.3058 121.6135 119.4837 121.1069 119.3737 120.002 118.5953 121.4026 122.1812 118.7127 119.1051 120.4869 120.1311 119.3774 121.4291 118.8678 119.6345 109.6988 113.5535 109.5871 108.0101 107.9591 107.8664 109.2636 113.0835 110.5385 108.0192 107.5949 108.1649 120.9959 119.3852 119.6174 118.5224 120.4482 121.0289 105.5455 106.6422 112.8388 105.4217 112.929 112.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 12 12 12 8 14 7 7 14 14 7 7 8 8 22 22 22 23 23 23 11 11 11 23 23 23 11 11 11 22 22 22 5 5 5 5 15 15 5 5 9 9 8 8 16 16 8 8 12 12 13 13 13 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 5 5 18 18 5 5 17 17 8 8 33 33 9 9 34 34 14 14 35 35 14 14 36 36 15 15 37 37 17 17 26 26 17 17 17 25 25 25 18 18 45 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 24 24 24 12 12 13 13 13 7 7 8 8 8 8 14 14 14 14 11 11 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 12 12 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 26 26 25 25 25 7 9 10 31 32 12 12 9 15 9 15 17 18 17 18 10 29 30 10 29 30 39 40 41 39 40 41 42 43 44 42 43 44 4 9 12 16 12 16 19 33 19 33 4 7 4 7 20 34 20 34 6 29 30 6 29 30 6 29 30 4 31 32 4 31 32 4 31 32 21 35 21 35 24 36 24 36 20 37 20 37 19 38 19 38 25 26 25 26 25 45 25 45 16 38 16 38 24 46 24 46 1 2 3 1 2 3 21 46 21 0.3244 -179.7007 -179.1638 -57.7636 59.668 1.3776 -179.4618 -1.3381 175.5431 179.6496 -3.4691 158.3516 -20.3579 -22.6888 158.6017 -167.9301 -48.0301 68.5311 64.9436 -175.1564 -58.5953 56.7285 -64.2237 175.0889 -175.2363 63.8115 -56.8758 -179.7936 59.8651 -61.5721 53.0703 -67.2709 171.2919 179.1008 -0.8766 0.7511 179.3706 -176.6073 2.0122 -178.2062 -0.0184 -1.6818 176.506 -179.8881 0.0893 1.7474 -178.2752 -0.7358 179.8832 177.414 -1.967 171.2274 52.3161 -63.9693 -68.0871 173.0016 56.7162 50.1697 -68.7416 174.9729 177.4253 58.6212 -63.9406 55.2533 -63.5508 173.8874 -62.1258 179.0701 56.5083 178.9583 -3.226 -2.3359 175.4798 -179.4425 0.542 1.8258 -178.1898 0.1809 179.8156 -178.0656 1.5692 -0.772 -179.9907 178.6004 -0.6182 1.2602 178.2345 -176.5938 0.3806 -0.2027 179.3571 179.8134 -0.6269 1.0727 -179.7029 -178.5607 0.6638 0.3529 -179.3837 -176.5987 3.6647 151.3406 -89.0618 30.3732 -31.6296 87.968 -152.597 -0.8841 178.8509 179.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.21800959999973 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110979 0.000000 2.109650 2.115979 0.000000 9.602695 8.667975 8.726878 0.000000 6.118051 5.309784 5.243191 3.519016 0.000000 13.700625 12.939217 13.197778 4.799814 7.989307 0.000000 7.265330 6.517357 6.576994 2.409953 1.396234 6.623501 0.000000 6.675327 5.620762 5.398827 3.577721 1.415096 8.347512 2.312206 0.000000 8.079113 6.978571 6.833397 2.452429 2.288063 7.237949 2.322401 1.436009 0.000000 11.490898 10.665310 10.839070 2.336053 5.600180 2.466863 4.276277 5.884393 4.782701 0.000000 12.239918 11.513151 11.811234 3.728668 6.652028 1.500701 5.266794 7.146508 6.168143 1.537518 0.000000 8.316121 7.381762 7.384391 1.346310 2.207249 6.065485 1.355902 2.283895 1.453067 3.605128 4.876111 0.000000 9.980719 9.216168 9.382931 1.479429 4.171377 3.819695 2.806041 4.649099 3.771427 1.522307 2.517975 2.397546 0.000000 4.844728 4.320587 4.282027 4.798295 1.427535 8.972542 2.433935 2.579122 3.693727 6.688668 7.559130 3.553443 5.188707 0.000000 6.378425 5.209509 4.768598 4.859234 2.585912 9.657738 3.698260 1.408445 2.470869 7.192074 8.504396 3.631912 6.023140 3.292543 0.000000 9.054570 7.824927 7.599890 3.164163 3.619129 7.658013 3.703469 2.465053 1.400951 5.309147 6.798144 2.635622 4.631387 4.974940 2.867450 0.000000 3.685254 3.002141 2.952136 5.957256 2.455666 10.289981 3.702437 3.072146 4.429603 7.968171 8.884676 4.648199 6.491489 1.405042 3.186788 5.517390 0.000000 5.064403 4.999122 5.001642 5.194609 2.457801 8.796544 2.829974 3.803932 4.686217 6.711528 7.340183 4.153894 5.194756 1.414519 4.656614 6.047949 2.442723 0.000000 7.567135 6.288643 5.807116 5.205582 3.767352 9.934976 4.642479 2.388466 2.778834 7.508182 8.929061 4.193464 6.549821 4.648155 1.385723 2.440753 4.551989 5.990512 0.000000 8.817030 7.512767 7.146702 4.521755 4.174534 9.038823 4.652737 2.788191 2.391719 6.695492 8.181235 3.816263 5.971703 5.343533 2.452393 1.386556 5.550541 6.583387 1.417434 0.000000 2.424854 2.395240 2.396758 7.194232 3.730955 11.310328 4.842917 4.464464 5.812397 9.075659 9.863722 5.922324 7.566862 2.421252 4.495932 6.915088 1.401793 2.798379 5.831471 6.907957 0.000000 14.525736 13.898478 14.179254 6.085364 9.055311 1.493820 7.663190 9.557959 8.537130 3.769874 2.458920 7.280140 4.925635 9.906301 10.906891 9.053405 11.260784 9.546528 11.274697 10.438609 12.175777 0.000000 14.287071 13.328913 13.732192 5.230431 8.528878 1.493145 7.219427 8.745933 7.556402 3.100566 2.469583 6.522189 4.498113 9.590293 9.990998 7.809393 10.828369 9.563883 10.143477 9.153937 11.910470 2.449049 0.000000 4.229074 4.642112 4.681240 6.574421 3.725673 9.977477 4.212992 4.983970 5.999856 7.998366 8.506166 5.538362 6.492540 2.423137 5.617355 7.332403 2.803680 1.390218 6.994327 7.745917 2.414118 10.620540 10.776440 0.000000 2.827046 3.459535 3.508720 7.469814 4.235470 11.182469 5.059937 5.264763 6.487550 9.101623 9.708672 6.304711 7.580337 2.807965 5.564861 7.719809 2.435624 2.429796 6.939842 7.899407 1.395991 11.898090 11.899080 1.402730 0.000000 1.342823 1.344616 1.345345 8.444171 4.948591 12.702874 6.172240 5.395234 6.806451 10.425249 11.267042 7.134916 8.935074 3.788404 5.061846 7.743034 2.493520 4.306302 6.253099 7.491790 1.508186 13.612118 13.233891 3.808424 2.529034 0.000000 11.797045 10.786789 11.058421 2.445950 5.848220 2.773514 4.623013 5.936716 4.719993 1.109918 2.193498 3.747649 2.166766 7.034124 7.162144 5.032634 8.218441 7.236205 7.328421 6.399111 9.398629 4.218378 2.837065 8.552346 9.558192 10.670374 0.000000 11.940492 11.188738 11.167432 2.653076 5.961565 2.631356 4.702475 6.125002 4.955597 1.111119 2.182403 3.918560 2.177613 7.099809 7.371601 5.330814 8.381684 7.148340 7.585306 6.694373 9.516118 3.902931 3.424741 8.454079 9.560814 10.863022 1.758936 0.000000 12.025105 11.486487 11.694752 4.085881 6.649930 2.133963 5.257752 7.299951 6.456034 2.175599 1.112591 5.084687 2.710464 7.418956 8.686678 7.223842 8.793761 7.016509 9.228953 8.590236 9.674981 2.545470 3.405234 8.104983 9.383297 11.128546 3.105564 2.570902 0.000000 12.033028 11.235341 11.728523 4.025286 6.674552 2.191522 5.314058 7.246813 6.359233 2.187871 1.110744 5.050410 2.799689 7.497581 8.608580 7.061909 8.777485 7.259541 9.097730 8.420155 9.707327 2.904760 2.666996 8.366090 9.536838 11.085322 2.535784 3.105413 1.783388 0.000000 9.584385 8.759691 9.157488 2.099618 4.081934 4.196514 2.740899 4.731265 4.046348 2.212261 2.767303 2.662450 1.103097 4.946100 6.114649 5.028877 6.212911 4.889018 6.759971 6.309443 7.215304 5.190372 4.720814 6.115785 7.186577 8.574760 2.622916 3.123838 2.991351 2.597528 0.000000 9.708779 9.169604 9.164532 2.101636 4.088009 4.225807 2.742340 4.735874 4.048839 2.211000 2.937685 2.663837 1.102562 4.952052 6.114543 5.027612 6.324003 4.758161 6.757118 6.306561 7.306530 5.129774 5.175404 6.011435 7.187313 8.733608 3.100084 2.498401 2.699304 3.373765 1.810623 0.000000 5.416958 4.305842 3.709392 5.754807 2.930565 10.525992 4.243514 2.179658 3.464066 8.063662 9.306784 4.460776 6.801906 3.146551 1.088976 3.956408 2.605671 4.514504 2.163975 3.444376 3.751505 11.721657 10.906364 5.242039 4.944702 4.113741 8.094227 8.278193 9.416609 9.364941 6.808400 6.807203 0.000000 10.095926 8.858008 8.680734 3.012633 4.447432 7.045309 4.237086 3.451487 2.160820 4.840703 6.359714 2.969346 4.473059 5.853726 3.957263 1.089873 6.511788 6.813986 3.440265 2.170599 7.908632 8.486245 7.099235 8.147554 8.641482 8.789990 4.435199 4.770927 6.889952 6.693997 4.987837 4.985303 5.046226 0.000000 4.015061 2.882673 2.798675 6.065905 2.695255 10.615092 4.053488 2.782412 4.190175 8.223660 9.263444 4.731199 6.815175 2.175715 2.474805 5.068077 1.094050 3.438144 3.748823 4.875192 2.169320 11.687439 11.044658 3.897603 3.424466 2.686193 8.346543 8.610743 9.284055 9.168324 6.583186 6.770199 1.739563 6.115597 0.000000 6.135375 6.063353 6.067363 4.639720 2.683940 7.863675 2.492140 4.070914 4.644268 5.888743 6.413173 3.810702 4.402459 2.177605 5.147514 6.033868 3.432512 1.094039 6.391612 6.771542 3.892409 8.545770 8.716110 2.162350 3.422890 5.400280 6.520216 6.316843 6.009780 6.378190 4.137685 3.855188 5.204756 6.659520 4.341320 0.000000 7.677830 6.377096 5.771706 6.289845 4.702881 10.997768 5.680022 3.385018 3.870176 8.582354 10.012785 5.283735 7.641402 5.408507 2.144746 3.413421 5.071456 6.777882 1.091874 2.162948 6.226733 12.349253 11.174332 7.660979 7.435708 6.402385 8.374004 8.635234 10.318407 10.178063 7.842085 7.837365 2.491459 4.324408 4.146779 7.278270 0.000000 9.720293 8.365392 7.964876 5.286739 5.262025 9.555733 5.689503 3.875921 3.386528 7.316101 8.827764 4.755975 6.763182 6.424274 3.420170 2.150163 6.572896 7.669754 2.163563 1.088330 7.908833 10.993157 9.570375 8.824220 8.942367 8.398313 6.920082 7.238502 9.305690 9.103105 7.154425 7.150145 4.320819 2.510743 5.834386 7.847854 2.463157 0.000000 14.286835 13.811111 13.974889 6.156605 8.935957 2.125649 7.550868 9.517324 8.572363 3.951425 2.707277 7.275289 4.926771 9.711483 10.878671 9.171359 11.097396 9.246144 11.315715 10.548301 11.954417 1.101942 3.400504 10.272078 11.593593 13.422635 4.637105 3.937375 2.334344 3.322006 5.278355 4.888635 11.650178 8.671961 11.592459 8.202304 12.393534 11.150586 0.000000 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AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263060 0.000000 2.272979 2.263876 0.000000 9.599197 8.919519 8.565328 0.000000 6.099500 5.609138 5.098469 3.532297 0.000000 13.611408 12.936903 13.037623 4.938802 8.029449 0.000000 7.263786 6.717028 6.453314 2.398174 1.423295 6.620551 0.000000 6.662242 6.118739 5.226270 3.607737 1.408885 8.474981 2.335857 0.000000 8.065297 7.429552 6.644778 2.483363 2.275562 7.420585 2.324909 1.435167 0.000000 11.477143 10.781453 10.703404 2.420219 5.647153 2.520545 4.283050 5.979571 4.902550 0.000000 12.142626 11.472320 11.609421 3.811525 6.651030 1.481457 5.231363 7.206954 6.270176 1.544420 0.000000 8.296260 7.662987 7.206127 1.372111 2.200512 6.194457 1.348492 2.281959 1.444235 3.698343 4.950402 0.000000 9.951730 9.306893 9.221488 1.490876 4.179392 3.855543 2.784765 4.674972 3.802957 1.527859 2.533365 2.430835 0.000000 4.836191 4.516770 4.209605 4.785239 1.417196 8.919727 2.430717 2.573506 3.674999 6.679479 7.481113 3.529115 5.158644 0.000000 6.383943 5.926800 4.616870 4.897621 2.594148 9.816628 3.733110 1.418447 2.477757 7.306358 8.585806 3.636708 6.058539 3.312635 0.000000 9.072054 8.405717 7.427362 3.187147 3.623900 7.905822 3.713078 2.483298 1.413793 5.449843 6.940480 2.629289 4.663266 4.978992 2.890342 0.000000 3.677717 3.271573 2.814571 5.968488 2.468783 10.257765 3.715265 3.114797 4.454050 7.976197 8.819008 4.648414 6.470817 1.416216 3.279558 5.576887 0.000000 5.054827 5.009422 5.046772 5.156099 2.448961 8.641249 2.807834 3.788076 4.653102 6.646249 7.183603 4.117396 5.135118 1.421595 4.659180 6.031082 2.451749 0.000000 7.606358 7.101522 5.674247 5.249748 3.791135 10.158387 4.685280 2.415709 2.795861 7.650964 9.055884 4.205020 6.597318 4.686572 1.408703 2.459428 4.666790 6.008117 0.000000 8.857369 8.246914 6.996392 4.566239 4.199396 9.309833 4.690361 2.821591 2.418661 6.855761 8.341662 3.830430 6.023921 5.375482 2.481656 1.406745 5.648686 6.594329 1.426211 0.000000 2.430589 2.441227 2.433339 7.199903 3.748857 11.215541 4.852685 4.510423 5.840943 9.054771 9.750125 5.923291 7.531710 2.442552 4.592108 6.981582 1.411583 2.812050 5.957274 7.016910 0.000000 14.320821 13.715425 13.946529 6.200493 9.033829 1.477969 7.611050 9.626201 8.672790 3.825170 2.448600 7.370430 4.956195 9.777575 11.001448 9.261231 11.138150 9.311678 11.442249 10.665372 11.976099 0.000000 14.295753 13.422702 13.562437 5.335028 8.597756 1.477642 7.233543 8.900151 7.747301 3.055329 2.472303 6.646641 4.494003 9.580670 10.190212 8.062140 10.844579 9.461529 10.402446 9.444611 11.875432 2.445176 0.000000 4.229131 4.497576 4.832374 6.546660 3.737331 9.769982 4.204886 4.995873 5.992365 7.916669 8.311429 5.519239 6.429339 2.450011 5.653397 7.345624 2.823612 1.407394 7.049385 7.791729 2.428313 10.312718 10.634993 0.000000 2.835804 3.273569 3.692724 7.467741 4.262598 11.015936 5.070595 5.306904 6.511207 9.049508 9.545184 6.306647 7.535265 2.845624 5.643699 7.774282 2.463514 2.454106 7.045047 7.992365 1.412922 11.620364 11.800589 1.412319 0.000000 1.415392 1.426770 1.418761 8.461972 4.977451 12.615568 6.186201 5.476444 6.867901 10.409143 11.152463 7.149060 8.897724 3.810317 5.222397 7.858434 2.508743 4.312574 6.457087 7.667011 1.501542 13.407507 13.207651 3.805814 2.519733 0.000000 11.819918 10.938776 10.896733 2.595191 5.933221 2.863048 4.652091 6.110437 4.939273 1.105111 2.197119 3.898243 2.150000 7.044541 7.376860 5.311787 8.248184 7.175458 7.598530 6.702874 9.390140 4.264420 2.828203 8.468348 9.508340 10.668690 0.000000 11.930922 11.376722 11.101930 2.674964 6.004668 2.693353 4.707377 6.194365 5.031392 1.104901 2.169518 3.975184 2.168304 7.107097 7.449704 5.405227 8.414907 7.110340 7.673284 6.787622 9.531372 4.016005 3.312591 8.411211 9.550324 10.892301 1.783911 0.000000 11.841277 11.356357 11.470821 4.093626 6.570970 2.096433 5.159541 7.257509 6.450656 2.173449 1.108360 5.076654 2.706389 7.274482 8.648473 7.242863 8.659091 6.804545 9.223545 8.617384 9.498058 2.570773 3.399881 7.859102 9.163994 10.948794 3.098069 2.550779 0.000000 11.920318 11.104496 11.449943 4.136693 6.668850 2.164612 5.271796 7.325677 6.493098 2.190350 1.124194 5.143701 2.812806 7.393798 8.720800 7.257265 8.677174 7.063618 9.273908 8.639089 9.545223 2.808473 2.758633 8.116241 9.315701 10.913409 2.516339 3.097552 1.791690 0.000000 9.542701 8.733186 8.896179 2.120586 4.065703 4.228293 2.698211 4.743807 4.072677 2.203867 2.806586 2.688529 1.107501 4.880609 6.146309 5.069766 6.139487 4.801852 6.814555 6.372936 7.124410 5.195964 4.754404 6.017531 7.093671 8.465981 2.546724 3.109443 3.038489 2.627256 0.000000 9.650291 9.246341 9.093603 2.119605 4.100898 4.166063 2.727971 4.760179 4.079167 2.201622 2.846460 2.701083 1.107260 4.926344 6.139108 5.055962 6.314581 4.689321 6.792568 6.350448 7.277765 5.068725 5.090613 5.936215 7.138010 8.709870 3.092668 2.521057 2.564826 3.261011 1.795295 0.000000 5.447379 5.145087 3.611435 5.811536 2.975791 10.675154 4.312104 2.209868 3.483940 8.186201 9.389710 4.488481 6.857734 3.217137 1.091794 3.981087 2.767176 4.563677 2.168461 3.462155 3.908740 11.799962 11.106861 5.325500 5.074504 4.345148 8.308670 8.366657 9.381160 9.476341 6.864266 6.848103 0.000000 10.115459 9.405305 8.505079 3.032503 4.454605 7.338397 4.241728 3.473458 2.181052 4.996020 6.533187 2.968014 4.507043 5.855834 3.984313 1.094104 6.565594 6.793012 3.461066 2.188508 7.968434 8.748935 7.383048 8.153950 8.688803 8.895443 4.749717 4.845491 6.938903 6.929149 5.037320 5.016537 5.074951 0.000000 4.000328 3.314345 2.486271 6.108293 2.729305 10.651433 4.086825 2.876223 4.258955 8.273339 9.248675 4.759185 6.819707 2.189120 2.657901 5.182165 1.090944 3.448339 3.946024 5.039467 2.166434 11.633190 11.122953 3.913192 3.441885 2.696354 8.426448 8.685393 9.194989 9.121050 6.523735 6.794930 2.033610 6.220139 0.000000 6.123632 6.062708 6.105972 4.566837 2.651050 7.674833 2.439959 4.016668 4.569830 5.793526 6.231823 3.743300 4.323604 2.167784 5.103835 5.965830 3.432312 1.091968 6.354662 6.727522 3.903833 8.294740 8.575201 2.185104 3.449766 5.404054 6.424001 6.244126 5.780118 6.163882 4.051593 3.758033 5.206962 6.587708 4.342108 0.000000 7.720815 7.291674 5.658897 6.338841 4.724945 11.235285 5.723755 3.409765 3.891289 8.733201 10.147354 5.297947 7.692243 5.448202 2.160527 3.442434 5.194799 6.795342 1.095647 2.180523 6.366096 12.527726 11.457462 7.718044 7.548659 6.640386 8.661439 8.728600 10.311855 10.366798 7.902480 7.870735 2.476792 4.357361 4.359424 7.239384 0.000000 9.778909 9.157598 7.830197 5.330769 5.292876 9.863126 5.728932 3.915994 3.418808 7.486538 9.010049 4.772948 6.817273 6.464577 3.459739 2.173397 6.684464 7.686644 2.182782 1.094781 8.034558 11.262506 9.896634 8.878319 9.048876 8.600070 7.249479 7.332469 9.347820 9.354335 7.225280 7.194936 4.345212 2.529882 6.013809 7.805660 2.496231 0.000000 13.989056 13.547865 13.736312 6.271590 8.875309 2.122657 7.468798 9.548862 8.683925 4.043696 2.674501 7.347989 4.964566 9.532960 10.927775 9.359349 10.922901 8.951553 11.442917 10.746615 11.693303 1.104769 3.399017 9.892958 11.245027 13.157847 4.720938 4.134976 2.313244 3.159931 5.266312 4.831728 11.673794 8.924112 11.493300 7.894317 12.525387 11.393889 0.000000 14.302330 13.595594 14.007472 6.592553 9.235002 2.182588 7.820064 9.915933 9.037404 4.282600 2.799050 7.693670 5.272399 9.887986 11.313175 9.707571 11.211483 9.371999 11.827420 11.110915 11.983489 1.120568 2.793032 10.295845 11.584863 13.390644 4.612785 4.714900 2.986212 2.697359 5.277668 5.452454 12.072582 9.251389 11.730294 8.384494 12.920514 11.752052 1.800474 0.000000 15.388686 14.785632 14.972652 7.027128 10.009955 2.121109 8.590685 10.528776 9.504658 4.622037 3.401542 8.257336 5.881508 10.804879 11.880355 9.985680 12.168410 10.369237 12.240224 11.384789 13.035702 1.104590 2.671167 11.387698 12.697761 14.466740 4.956384 4.648786 3.580496 3.817924 6.194352 6.017292 12.714915 9.388384 12.635611 9.348187 13.314684 11.911082 1.786946 1.798689 0.000000 15.373575 14.523225 14.635278 6.314408 9.642011 2.116521 8.278932 9.904589 8.710862 4.037116 3.416468 7.651867 5.518700 10.642115 11.172962 8.938863 11.916868 10.508918 11.323219 10.305835 12.953141 2.636551 1.104322 11.678886 12.864472 14.293366 3.832341 4.098622 4.204411 3.764896 5.839258 6.050249 12.110080 8.191251 12.190283 9.600324 12.363812 10.690920 3.637212 3.064681 2.382325 0.000000 14.219128 13.214121 13.528955 5.647418 8.709509 2.176876 7.360958 9.083880 8.005749 3.493376 2.788364 6.876576 4.744971 9.618305 10.388373 8.397844 10.833908 9.482939 10.665277 9.769291 11.817185 2.814025 1.120951 10.598786 11.730202 13.113970 3.126522 4.033635 3.761498 2.601776 4.745091 5.428588 11.269878 7.784556 11.115427 8.638527 11.723330 10.261992 3.828041 2.701361 3.153871 1.800529 0.000000 14.005848 13.096867 13.113774 4.746210 8.147306 2.131368 6.845196 8.292159 7.056006 2.729181 2.754672 6.088448 4.188056 9.239047 9.518610 7.226725 10.459246 9.277340 9.616088 8.582790 11.575549 3.400653 1.102717 10.525525 11.625934 12.865673 2.220522 2.883306 3.763270 3.140093 4.551226 4.917038 10.482070 6.476527 10.642887 8.452446 10.646970 8.966176 4.229625 3.829828 3.643586 1.780935 1.800896 0.000000 4.890647 5.313846 5.801760 7.061656 4.612567 9.788030 4.839513 5.926945 6.809735 8.153446 8.358849 6.174001 6.732306 3.438712 6.667261 8.188225 3.918250 2.165858 8.048598 8.724705 3.422832 10.179431 10.746207 1.094661 2.172791 4.688480 8.792148 8.654269 7.798402 8.147464 6.311221 6.135774 6.377648 8.930984 5.007693 2.513606 8.745020 9.813234 9.680123 10.124195 11.254690 11.761266 10.700471 10.744942 0.000000 2.527371 3.363125 4.036314 8.529984 5.355862 11.912654 6.137066 6.380641 7.601833 10.032538 10.444925 7.389569 8.531090 3.938918 6.640829 8.854580 3.452075 3.447864 8.029120 9.030029 2.181249 12.438785 12.728956 2.186867 1.093457 2.734559 10.513437 10.547321 10.018826 10.180467 8.058740 8.098569 5.989839 9.777975 4.339377 4.360228 8.463986 10.074152 12.026322 12.360869 13.523232 13.788257 12.629189 12.601710 2.517021 0.000000 0.3221388 0.0729434 0.0613348 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= 275 275 275 276 276 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 14511 LenP2D= 44286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.65D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1273.00417166280 -1273.04563632355 -0.041464660744 -1273.31929219489 -0.273655871346 -1273.27495877269 0.044333422205 -1273.41677395628 -0.141815183589 -1273.42671132443 -0.009937368149 -1273.42788304720 -0.001171722777 -1273.42810811485 -0.000225067649 -1273.42812108189 -0.000012967042 -1273.42809193498 0.000029146917 -1273.42809757283 -0.000005637852 -1273.42809579734 0.000001775485 -1273.42809800045 -0.000002203102 -1273.42809804444 -0.000000043995 -1273.42809804719 -0.000000002754 -1273.42809804733 -0.000000000138 -1273.42809804734 -0.000000000003 -1273.42809805 17 1.268492839391e+03 -7.382574725317e+03 2.639137875844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72080399e+00 -4.66150268e-01 2.04905657e-02 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 9 9 9 8 7 7 7 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 0.034733429 -0.060056512 0.017155444 -0.008726205 0.016661123 -0.072736415 0.007125577 0.060256668 0.043976277 -0.004054073 -0.000642845 0.000345540 0.010469680 0.008541090 -0.000714868 -0.000675094 -0.017029947 -0.011336567 -0.020484661 -0.007328202 0.000999041 -0.004363467 -0.006915760 -0.000770223 0.005950159 -0.018520707 0.001172866 -0.003315298 -0.003729349 0.001063739 -0.007826368 0.009470358 0.012078348 0.030575449 0.010093515 0.001207969 -0.005437105 0.012242059 -0.002040772 -0.014391950 0.010149446 -0.000274019 0.008085742 -0.013999929 0.000889203 -0.014578038 -0.003261500 -0.000501960 0.002326777 0.008490973 -0.001962316 -0.013297989 0.001342751 0.000831083 0.002239139 0.015492646 -0.000373986 0.006102745 0.012224078 -0.000503484 0.009079119 0.002140352 -0.001485671 -0.001548099 0.012560508 0.010218751 0.000288547 0.010055486 0.014392863 0.001536636 -0.008779084 0.002009315 0.007053810 -0.010663668 0.001942302 -0.033588474 -0.015077996 0.010328717 0.003885578 -0.004202640 -0.000487367 0.001474852 -0.005555839 -0.001582324 -0.002432904 0.002536319 -0.001208649 -0.000826329 -0.001785779 -0.004997301 -0.000523654 -0.003758192 -0.000575641 -0.000744263 -0.003753702 0.000583442 0.001173477 0.005876494 0.002016679 -0.002681939 0.001738577 -0.000097390 0.001199401 -0.006506884 -0.001455871 0.000448470 0.002880676 -0.001110572 0.002355301 0.001189133 0.000090708 -0.001072737 0.004429099 -0.000339595 0.001568466 -0.001400719 0.001081986 0.001848561 -0.006457366 -0.008802629 -0.002058887 0.000474833 -0.000889939 -0.001936990 -0.000180321 0.000080689 0.001624859 -0.008547014 -0.007392550 0.000191813 0.000763780 -0.001094805 -0.000580973 -0.001834845 0.000769240 0.003807909 0.000378834 -0.000499290 0.072736415 0.013154463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.45427211462 -1273.45429892035 -0.000026805725 -1273.45429863367 0.000000286678 -1273.45429907420 -0.000000440530 -1273.45429908564 -0.000000011446 -1273.45429909283 -0.000000007184 -1273.45429909302 -0.000000000191 -1273.45429909312 -0.000000000100 -1273.45429909309 0.000000000031 -1273.45429909 9 1.267440098909e+03 -7.344201243457e+03 2.620644568199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304714 -24.304433 -24.297024 -18.808904 -14.089034 -14.034582 -13.993256 -10.152251 -9.994799 -9.976834 -9.964631 -9.959813 -9.951470 -9.936037 -9.930790 -9.929848 -9.928444 -9.927336 -9.926338 -9.925624 -9.923566 -9.922281 -9.916220 -9.912981 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0.174412 0.182612 0.184804 0.187733 0.190416 0.192425 0.202262 0.208786 0.212937 0.216757 0.224079 0.227901 0.234131 0.235605 0.240169 0.243719 0.248288 0.251306 0.254029 0.259984 0.264124 0.268895 0.273520 0.279463 0.285711 0.288340 0.289375 0.290341 0.302417 0.308720 0.315041 0.317986 0.327637 0.328956 0.342212 0.348562 0.350598 0.352457 0.357700 0.360730 0.361790 0.369205 0.375204 0.375718 0.378969 0.379742 0.383678 0.388989 0.392277 0.395318 0.399165 0.403614 0.411659 0.412759 0.422172 0.429922 0.437612 0.439967 0.452356 0.462187 0.469012 0.473692 0.486295 0.491117 0.499754 0.502826 0.510583 0.528363 0.537169 0.541122 0.571981 0.588908 0.598136 0.602496 0.609057 0.616471 0.637211 0.641579 0.659404 0.666418 0.671077 0.679602 0.692425 0.707718 0.722342 0.746026 0.761209 0.779420 0.786064 0.787819 0.796362 0.825592 0.831934 0.850942 0.859763 0.866167 0.870807 0.893425 0.913187 0.915440 0.938582 0.942174 0.945623 0.948948 0.962390 0.969365 0.973871 0.984293 0.994241 1.004181 1.010100 1.015644 1.024090 1.028182 1.041687 1.061921 1.063991 1.074453 1.090814 1.094908 1.114836 1.125975 1.127413 1.132362 1.138626 1.140748 1.152027 1.160652 1.174725 1.191453 1.197177 1.219904 1.250698 1.258596 1.267009 1.276779 1.283751 1.331541 1.400064 1.441237 1.455842 1.469973 1.510261 1.548067 1.792374 1.805488 1.844766 2.172243 22.225091 22.297994 22.407471 22.486930 22.502574 22.541063 22.542483 22.550384 22.564779 22.591257 22.596296 22.608664 22.632053 22.655815 22.668347 22.688694 22.698185 22.763298 22.777619 31.497837 31.526226 31.538897 41.548272 52.912639 52.930250 53.058470 37.166791 37.166730 37.167173 29.115900 22.045265 22.047049 22.050141 15.964901 15.953296 15.955880 15.953755 15.958822 15.953225 15.952905 15.954565 15.955497 15.951274 15.958943 15.954225 15.954811 15.955056 15.956174 15.956138 15.957720 15.957716 15.956270 3.298792 3.871848 3.882939 2.318975 2.129680 1.743696 1.655877 1.602430 1.847274 1.755008 1.552441 1.730199 1.664752 1.779416 2.089530 1.745497 1.455345 1.633927 1.633335 1.952459 1.626439 1.694246 1.693308 1.416864 2.161623 2.656939 1.822984 1.728197 1.405083 1.438960 1.777609 1.036037 1.388624 1.191133 1.382544 1.322280 1.273650 1.276145 1.185823 1.305631 1.417344 2.980469 3.087946 1.432692 2.072261 2.106007 1.695854 3.136225 1.573776 1.883687 1.186631 3.351479 1.678964 1.809064 1.236590 1.244751 1.393349 1.399506 1.527483 1.476133 1.953472 1.142211 1.870868 1.443967 1.368318 1.381496 1.410909 1.754460 1.656374 1.679314 1.626274 1.458609 1.673404 1.960230 2.642450 2.902708 3.846991 2.457607 1.551867 1.594247 1.614162 1.575173 1.379821 1.278679 1.975059 1.813432 1.497952 1.329433 1.323892 1.290922 1.370592 1.339655 1.456142 1.329618 1.104050 1.372003 1.560389 1.360532 1.468979 1.979751 1.662916 1.119064 1.610863 1.649021 1.437607 1.333747 1.511153 1.545566 1.801545 1.356697 1.780068 1.726925 1.226860 1.352782 1.461648 1.401332 1.379138 1.467081 1.414258 1.495582 1.619324 1.533908 1.419304 1.344810 1.412246 1.466819 1.404539 1.409998 1.924512 1.609140 1.468086 1.323751 1.239861 1.796518 1.789218 1.599058 1.790525 1.758616 1.665823 1.824415 1.865505 1.764547 2.164815 1.919218 2.107763 1.833288 1.790258 1.864248 2.096463 1.992424 1.878122 2.144892 1.929043 1.770850 1.922171 2.285956 2.131110 2.320969 1.792031 2.077600 2.151233 1.842272 2.129886 2.434821 2.004927 2.022608 2.073415 1.810130 2.413587 1.923568 2.238102 2.352074 2.525341 2.505864 2.910620 2.490399 2.411864 2.095053 2.308425 1.970686 2.342255 2.433352 2.667185 2.677774 2.529097 2.356426 2.871004 3.182765 2.952944 2.335063 2.409822 2.737292 2.861885 2.749489 2.740452 3.180493 2.807503 2.847450 2.936941 2.988372 2.955389 3.108498 2.966530 2.980152 3.053523 2.926385 2.965306 3.021073 2.991132 3.008137 2.657158 2.600455 2.577184 3.057569 2.877023 2.844423 2.840890 2.917995 3.017482 2.997111 2.939432 2.728948 2.978676 2.862442 2.765827 3.030211 2.715279 2.937342 2.757332 2.883336 2.897181 2.800626 2.912285 2.734721 2.660648 2.885883 2.762786 2.837272 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 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0.000008876 0.000004264 -0.000003365 -0.000002655 0.000002347 0.000012166 -0.000008248 -0.000005301 -0.000001211 -0.000003429 -0.000005331 0.000002694 -0.000003061 -0.000002410 0.000000659 0.000000224 0.000003027 0.000002607 0.000003623 0.000006595 0.000004505 0.000011327 0.000009236 -0.000004618 0.000004708 0.000007449 -0.000006241 0.000002170 0.000005983 -0.000002630 0.000010970 0.000019780 0.000005052 0.000014548 0.000006108 -0.000005050 -0.000000666 -0.000003707 -0.000000142 -0.000006235 -0.000008118 343.21800959999973 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210682 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.21800959999973 0 1 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30455.inp" -scrdir="/scratch/" chk=000210682-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210682 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 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000016 0.029928 0.007719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.801014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2182.6622563127 300 704 300 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.21800959999973 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263060 0.000000 2.272979 2.263876 0.000000 9.599198 8.919519 8.565328 0.000000 6.099501 5.609138 5.098469 3.532296 0.000000 13.611409 12.936903 13.037623 4.938802 8.029449 0.000000 7.263787 6.717027 6.453314 2.398175 1.423295 6.620551 0.000000 6.662243 6.118739 5.226270 3.607737 1.408884 8.474981 2.335858 0.000000 8.065298 7.429552 6.644778 2.483363 2.275561 7.420585 2.324910 1.435166 0.000000 11.477143 10.781452 10.703404 2.420218 5.647153 2.520546 4.283049 5.979570 4.902550 0.000000 12.142627 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1.421595 4.659180 6.031082 2.451749 0.000000 7.606358 7.101521 5.674247 5.249748 3.791135 10.158387 4.685280 2.415709 2.795861 7.650964 9.055884 4.205021 6.597318 4.686571 1.408703 2.459428 4.666790 6.008117 0.000000 8.857369 8.246913 6.996392 4.566239 4.199396 9.309833 4.690361 2.821591 2.418661 6.855761 8.341662 3.830431 6.023922 5.375482 2.481656 1.406745 5.648685 6.594329 1.426210 0.000000 2.430590 2.441226 2.433339 7.199903 3.748858 11.215541 4.852685 4.510423 5.840943 9.054770 9.750126 5.923291 7.531710 2.442552 4.592109 6.981583 1.411584 2.812050 5.957274 7.016910 0.000000 14.320822 13.715425 13.946530 6.200493 9.033828 1.477969 7.611050 9.626201 8.672790 3.825170 2.448600 7.370430 4.956195 9.777575 11.001448 9.261230 11.138149 9.311678 11.442249 10.665372 11.976099 0.000000 14.295753 13.422702 13.562438 5.335028 8.597756 1.477642 7.233543 8.900151 7.747302 3.055330 2.472303 6.646641 4.494003 9.580671 10.190212 8.062140 10.844578 9.461529 10.402446 9.444612 11.875432 2.445176 0.000000 4.229132 4.497576 4.832375 6.546661 3.737332 9.769982 4.204886 4.995874 5.992365 7.916669 8.311429 5.519240 6.429340 2.450012 5.653398 7.345625 2.823612 1.407394 7.049386 7.791729 2.428313 10.312718 10.634994 0.000000 2.835805 3.273569 3.692724 7.467741 4.262598 11.015936 5.070595 5.306904 6.511207 9.049507 9.545183 6.306646 7.535265 2.845624 5.643699 7.774282 2.463514 2.454105 7.045047 7.992364 1.412921 11.620364 11.800589 1.412319 0.000000 1.415392 1.426770 1.418761 8.461972 4.977451 12.615568 6.186201 5.476444 6.867901 10.409143 11.152463 7.149060 8.897725 3.810317 5.222397 7.858434 2.508744 4.312574 6.457087 7.667011 1.501542 13.407507 13.207651 3.805813 2.519732 0.000000 11.819919 10.938776 10.896733 2.595192 5.933221 2.863047 4.652091 6.110437 4.939274 1.105110 2.197119 3.898243 2.150000 7.044542 7.376861 5.311787 8.248184 7.175459 7.598530 6.702875 9.390141 4.264419 2.828203 8.468349 9.508340 10.668690 0.000000 11.930922 11.376721 11.101930 2.674964 6.004667 2.693353 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2.627256 0.000000 9.650291 9.246341 9.093603 2.119605 4.100898 4.166063 2.727971 4.760179 4.079168 2.201622 2.846461 2.701082 1.107260 4.926344 6.139109 5.055961 6.314581 4.689321 6.792568 6.350448 7.277765 5.068724 5.090613 5.936215 7.138009 8.709869 3.092668 2.521057 2.564826 3.261011 1.795295 0.000000 5.447379 5.145087 3.611435 5.811536 2.975791 10.675154 4.312104 2.209868 3.483940 8.186201 9.389710 4.488481 6.857734 3.217137 1.091794 3.981088 2.767176 4.563677 2.168461 3.462154 3.908741 11.799962 11.106861 5.325500 5.074504 4.345148 8.308670 8.366657 9.381160 9.476340 6.864266 6.848103 0.000000 10.115460 9.405305 8.505080 3.032503 4.454605 7.338397 4.241729 3.473458 2.181052 4.996020 6.533187 2.968014 4.507043 5.855834 3.984313 1.094104 6.565593 6.793013 3.461067 2.188509 7.968434 8.748935 7.383048 8.153951 8.688803 8.895443 4.749717 4.845491 6.938903 6.929149 5.037320 5.016537 5.074951 0.000000 4.000329 3.314344 2.486271 6.108293 2.729306 10.651434 4.086825 2.876223 4.258955 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14.785632 14.972652 7.027128 10.009955 2.121109 8.590685 10.528776 9.504658 4.622038 3.401542 8.257336 5.881508 10.804880 11.880355 9.985679 12.168410 10.369237 12.240224 11.384789 13.035703 1.104591 2.671167 11.387698 12.697761 14.466741 4.956383 4.648786 3.580496 3.817924 6.194352 6.017293 12.714915 9.388384 12.635612 9.348187 13.314684 11.911082 1.786946 1.798690 0.000000 15.373576 14.523224 14.635278 6.314407 9.642010 2.116520 8.278931 9.904589 8.710862 4.037117 3.416467 7.651866 5.518699 10.642115 11.172962 8.938862 11.916867 10.508918 11.323218 10.305835 12.953141 2.636551 1.104322 11.678885 12.864471 14.293365 3.832341 4.098622 4.204410 3.764896 5.839258 6.050249 12.110079 8.191250 12.190283 9.600323 12.363812 10.690920 3.637212 3.064681 2.382325 0.000000 14.219128 13.214121 13.528955 5.647419 8.709509 2.176876 7.360958 9.083880 8.005749 3.493377 2.788365 6.876576 4.744970 9.618305 10.388374 8.397843 10.833907 9.482940 10.665277 9.769291 11.817186 2.814025 1.120951 10.598786 11.730202 13.113970 3.126522 4.033635 3.761498 2.601776 4.745091 5.428589 11.269878 7.784556 11.115427 8.638527 11.723330 10.261992 3.828041 2.701362 3.153871 1.800529 0.000000 14.005848 13.096867 13.113773 4.746209 8.147305 2.131368 6.845195 8.292159 7.056005 2.729181 2.754672 6.088447 4.188055 9.239047 9.518610 7.226724 10.459245 9.277339 9.616087 8.582790 11.575549 3.400653 1.102717 10.525525 11.625933 12.865673 2.220521 2.883305 3.763269 3.140093 4.551226 4.917037 10.482069 6.476526 10.642887 8.452445 10.646970 8.966176 4.229624 3.829828 3.643586 1.780935 1.800896 0.000000 4.890647 5.313846 5.801760 7.061656 4.612567 9.788030 4.839513 5.926945 6.809736 8.153446 8.358849 6.174001 6.732306 3.438712 6.667261 8.188225 3.918251 2.165858 8.048598 8.724705 3.422832 10.179431 10.746207 1.094661 2.172791 4.688480 8.792148 8.654269 7.798403 8.147464 6.311221 6.135774 6.377648 8.930985 5.007694 2.513606 8.745019 9.813235 9.680123 10.124195 11.254691 11.761266 10.700471 10.744941 0.000000 2.527371 3.363125 4.036314 8.529984 5.355862 11.912654 6.137066 6.380641 7.601833 10.032538 10.444925 7.389569 8.531090 3.938918 6.640829 8.854580 3.452076 3.447864 8.029120 9.030029 2.181249 12.438785 12.728956 2.186866 1.093457 2.734559 10.513437 10.547320 10.018827 10.180466 8.058740 8.098569 5.989840 9.777976 4.339377 4.360228 8.463986 10.074153 12.026321 12.360869 13.523232 13.788257 12.629189 12.601709 2.517021 0.000000 C19H20F3N3O 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 0 343.21800959999973 AuxInfo=1/0/N:22,23,20,19,24,10,25,18,16,15,11,13,17,21,14,9,8,12,26,1,2,3,7,6,5,4/E:(1,2)(20,21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:46FFFONNN2C3C3CCC3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;;s6s10;s4s7s9;s4s10;s5;s8;s9;s14;s14;s15;s16s19;s17;s6;s6;s18;s21s24;s1s2s3s21;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3221388 0.0729434 0.0613348 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 14511 LenP2D= 44286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.65D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1273.03432435161 -1273.04936506132 -0.015040709705 -1273.36168120462 -0.312316143302 -1273.34241358076 0.019267623860 -1273.43970433014 -0.097290749382 -1273.45300045967 -0.013296129525 -1273.45402821810 -0.001027758436 -1273.45422195515 -0.000193737049 -1273.45423644238 -0.000014487228 -1273.45429462499 -0.000058182614 -1273.45430053263 -0.000005907633 -1273.45429851748 0.000002015147 -1273.45430100404 -0.000002486563 -1273.45430106902 -0.000000064979 -1273.45430107218 -0.000000003156 -1273.45430107226 -0.000000000087 -1273.45430107230 -0.000000000032 -1273.45430107232 -0.000000000023 -1273.45430107 18 1.267440075300e+03 -7.344201090020e+03 2.620644457334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.60D+02 1.23D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.19D+02 2.78D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.11D+00 8.71D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.74D-04 2.91D-03. 97 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.06D-07 2.51D-05. 18 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.16D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.49D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.473 21.671 294.433 -0.721 16.026 128.255 543.235 55.107 574.560 -6.764 41.441 215.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6651.100S 2017-11-20T22:06:17.000+01:00 -24.30472 -24.30443 -24.29702 -18.80890 -14.08903 -14.03458 -13.99325 -10.15225 -9.99480 -9.97683 -9.96463 -9.95981 -9.95147 -9.93604 -9.93079 -9.92985 -9.92845 -9.92734 -9.92634 -9.92563 -9.92357 -9.92228 -9.91622 -9.91298 -9.91180 -9.90133 -1.18628 -1.11313 -1.10486 -0.99957 -0.96353 -0.83907 -0.82397 -0.79308 -0.78373 -0.73091 -0.72240 -0.70983 -0.69800 -0.67947 -0.64330 -0.63961 -0.63840 -0.59775 -0.58502 -0.57756 -0.56289 -0.55395 -0.53857 -0.52067 -0.51438 -0.51307 -0.51035 -0.48499 -0.47734 -0.45881 -0.45057 -0.44874 -0.43377 -0.42587 -0.42310 -0.42003 -0.41388 -0.41002 -0.40458 -0.39742 -0.39508 -0.38855 -0.38718 -0.37090 -0.36396 -0.36240 -0.36010 -0.35735 -0.34922 -0.34834 -0.34619 -0.34153 -0.33759 -0.33143 -0.32844 -0.32560 -0.32035 -0.31900 -0.31385 -0.31078 -0.30461 -0.29566 -0.26097 -0.25454 -0.25397 -0.24682 -0.23055 -0.18949 -0.16403 -0.08046 -0.07397 -0.06177 -0.02499 0.01010 0.02835 0.03271 0.04257 0.04906 0.06625 0.07248 0.07862 0.09141 0.09827 0.10146 0.10169 0.10684 0.10750 0.11705 0.11955 0.12545 0.12852 0.13080 0.14060 0.14220 0.14545 0.15061 0.15265 0.16039 0.16207 0.17102 0.17441 0.18261 0.18480 0.18773 0.19042 0.19242 0.20226 0.20878 0.21294 0.21676 0.22408 0.22790 0.23413 0.23560 0.24017 0.24372 0.24828 0.25130 0.25403 0.25998 0.26412 0.26889 0.27352 0.27945 0.28570 0.28834 0.28937 0.29034 0.30241 0.30872 0.31504 0.31798 0.32764 0.32895 0.34221 0.34856 0.35060 0.35246 0.35770 0.36073 0.36179 0.36920 0.37520 0.37571 0.37897 0.37974 0.38367 0.38899 0.39227 0.39532 0.39916 0.40361 0.41166 0.41276 0.42217 0.42992 0.43761 0.43996 0.45235 0.46218 0.46901 0.47369 0.48629 0.49112 0.49975 0.50283 0.51058 0.52836 0.53717 0.54113 0.57198 0.58891 0.59814 0.60250 0.60906 0.61647 0.63721 0.64159 0.65941 0.66642 0.67108 0.67960 0.69242 0.70772 0.72234 0.74603 0.76121 0.77942 0.78606 0.78782 0.79636 0.82559 0.83193 0.85094 0.85976 0.86616 0.87081 0.89342 0.91319 0.91544 0.93858 0.94217 0.94562 0.94895 0.96239 0.96936 0.97387 0.98429 0.99424 1.00418 1.01010 1.01564 1.02409 1.02818 1.04169 1.06192 1.06399 1.07445 1.09082 1.09491 1.11483 1.12597 1.12741 1.13236 1.13862 1.14074 1.15203 1.16065 1.17471 1.19145 1.19717 1.21990 1.25070 1.25860 1.26701 1.27677 1.28375 1.33154 1.40006 1.44124 1.45584 1.46997 1.51026 1.54806 1.79237 1.80549 1.84477 2.17225 22.22509 22.29799 22.40747 22.48693 22.50257 22.54106 22.54248 22.55038 22.56478 22.59126 22.59630 22.60866 22.63205 22.65581 22.66835 22.68869 22.69818 22.76330 22.77762 31.49784 31.52623 31.53890 41.54827 52.91264 52.93025 53.05847 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 F F F O N N N 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 -0.164426 -0.164691 -0.171817 -0.251393 -0.304612 -0.079950 -0.097682 0.294220 0.018231 -0.414550 -0.331498 0.120456 -0.274339 0.469353 -0.298593 -0.341778 -0.488413 -0.391208 -0.224541 -0.241134 0.324977 -0.614595 -0.625659 -0.187450 -0.378804 0.244229 0.223005 0.232766 0.205897 0.174049 0.221461 0.219839 0.244967 0.259384 0.262493 0.286786 0.230028 0.231578 0.224959 0.187195 0.224132 0.221546 0.185824 0.236970 0.237317 0.265474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F O N N N C C C C C C C C C C C C C C C C C C C -0.164426 -0.164691 -0.171817 -0.251393 -0.304612 -0.079950 -0.097682 0.294220 0.018231 0.041221 0.048448 0.120456 0.166961 0.469353 -0.053626 -0.082394 -0.225920 -0.104423 0.005487 -0.009556 0.324977 0.021691 0.018680 0.049867 -0.113330 0.244229 0.00000 1.70800334e+00 -2.53858963e-01 -2.31834924e-01 3.23472688e+02 2.16710083e+01 2.94433180e+02 -7.20960602e-01 1.60259982e+01 1.28255369e+02 -2.0581 -0.0010 -0.0006 0.0002 0.6736 6.1122 12.4998 16.4479 29.6159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3468 16.3712 29.5894 33.1888 40.9791 60.7190 68.7146 82.0135 100.1066 115.1635 127.5007 136.1261 154.7848 175.2088 196.4962 220.1571 229.3030 238.9632 245.1972 256.5265 286.4022 305.8350 318.7154 337.7239 343.7186 372.7954 385.9819 409.7448 423.8264 430.1884 439.9036 478.7187 482.7618 519.0012 558.5712 571.1699 577.7563 606.9819 619.9094 633.4278 642.4744 668.7634 695.9383 727.8658 747.8796 759.2141 761.3283 772.8887 804.9451 808.2621 824.4478 857.6979 870.9089 888.1638 920.4675 922.6721 950.0301 950.5306 983.1909 984.7806 986.6701 990.7063 1010.5062 1016.0294 1023.5820 1034.0985 1035.1478 1067.9277 1074.3582 1085.1521 1093.3662 1098.9358 1103.5449 1106.2740 1142.3336 1148.4885 1171.2619 1174.2369 1182.7562 1204.2008 1219.5157 1259.7382 1269.3077 1269.8152 1279.8042 1292.5086 1300.0325 1314.7285 1351.4724 1367.7284 1381.3276 1387.0675 1397.6203 1412.5035 1420.7961 1427.1773 1444.6133 1453.1467 1462.6553 1463.5801 1472.6236 1476.6700 1478.8712 1479.8715 1484.4155 1489.5902 1492.3002 1509.1759 1583.1062 1598.4161 1620.0093 1625.7663 2814.8410 2843.3777 2859.7729 2982.6746 3000.1833 3012.8169 3019.7861 3033.2769 3040.6151 3078.3881 3082.3685 3090.6800 3137.8003 3149.8317 3153.5764 3171.9565 3176.0122 3183.7299 3191.2937 3199.0877 16.5646 6.5896 5.4440 4.3887 2.7020 5.2501 6.2488 3.5552 1.8275 4.1406 6.7867 2.3649 4.8487 4.6206 5.9285 4.9731 1.3458 1.6379 3.1088 2.6361 4.3048 7.1247 3.9972 3.1070 4.5527 4.0855 6.6392 5.9796 3.3281 4.5770 2.6325 3.0327 5.0902 10.4389 5.0888 7.0083 5.6305 11.7768 6.6121 6.2107 6.8191 7.5562 2.1449 8.9245 3.1105 5.0985 1.6836 1.1192 1.9745 2.6508 6.6423 1.3834 1.2194 1.5169 1.6361 4.1902 1.6713 3.7456 7.5959 3.4816 1.6359 1.3611 4.9522 2.7448 2.5125 1.7250 3.6632 2.9775 3.3519 2.5136 1.3694 1.5992 1.7403 2.6288 1.5300 1.6621 1.2330 1.4217 1.1272 2.3934 1.7967 1.9288 2.5985 1.4597 1.6567 1.2495 1.3353 1.4000 1.8477 2.4282 1.6761 2.7252 7.9110 5.3277 1.1485 2.8694 1.1676 4.0755 1.0601 1.0590 1.1202 1.0715 3.2479 1.0700 1.1197 1.4434 1.7741 4.5303 6.7817 7.0200 6.6007 7.2877 1.0705 1.0576 1.0576 1.0568 1.0841 1.0609 1.0719 1.0717 1.1062 1.1016 1.1046 1.1006 1.0864 1.0883 1.0907 1.0975 1.0946 1.0968 1.0958 1.0916 0.0015 0.0010 0.0028 0.0028 0.0027 0.0114 0.0174 0.0141 0.0108 0.0324 0.0650 0.0258 0.0684 0.0836 0.1349 0.1420 0.0417 0.0551 0.1101 0.1022 0.2080 0.3926 0.2392 0.2088 0.3169 0.3345 0.5828 0.5915 0.3522 0.4991 0.3001 0.4095 0.6990 1.6567 0.9355 1.3471 1.1074 2.5564 1.4971 1.4682 1.6584 1.9911 0.6121 2.7857 1.0251 1.7315 0.5750 0.3939 0.7538 1.0203 2.6601 0.5996 0.5449 0.7050 0.8167 2.1018 0.8888 1.9939 4.3262 1.9894 0.9383 0.7871 2.9794 1.6694 1.5509 1.0868 2.3127 2.0007 2.2795 1.7439 0.9645 1.1379 1.2487 1.8955 1.1763 1.2917 0.9966 1.1549 0.9291 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