Gaussian 09 GINC-KIMIK2026 CBGUSER 000259140 EM64L-G09RevD.01 21-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 408.18869999999976 0 1 AuxInfo=1/0/N:27,29,28,30,25,21,22,24,23,26,14,16,15,18,17,19,20,13,12,8,10,9,11,6,7,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:50OOOOOO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s4s14;s1s12s15;s1s16;s5s6s18;s7s12s13;s12;s2s8;s3s9;s4s10;s21;s11s13s25;s22;s23;s24;s5;s14;s15;s16;s17;s18;s21;s13;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22635.inp" -scrdir="/scratch/" chk=000259140.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 000259140 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 21 21 22 23 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 17 18 14 22 15 23 16 24 19 30 19 20 22 23 24 26 17 20 21 20 26 37 15 16 31 17 32 18 33 34 19 35 25 36 27 28 29 26 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4486 1.4376 1.4549 1.3991 1.4496 1.3997 1.4488 1.3948 1.3749 1.4551 1.2012 1.2147 1.2028 1.203 1.2058 1.2094 1.4778 1.4456 1.4081 1.403 1.453 1.0316 1.5384 1.5393 1.1257 1.5505 1.1274 1.5395 1.1237 1.1266 1.5336 1.1237 1.3538 1.105 1.482 1.4824 1.4817 1.4531 1.0912 1.1042 1.1034 1.1033 1.1044 1.1036 1.1027 1.1014 1.1066 1.1025 1.0949 1.0951 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 14 15 16 19 17 17 20 20 20 26 2 2 2 15 15 16 3 3 3 14 14 17 4 4 4 14 14 18 1 1 1 12 12 15 1 1 1 16 16 19 5 5 6 7 7 12 12 12 25 2 2 8 3 3 9 4 4 10 21 21 26 11 11 13 22 22 22 39 39 40 23 23 23 42 42 43 24 24 24 45 45 46 5 5 5 48 48 49 1 2 3 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 18 22 23 24 30 20 21 21 26 37 37 15 16 31 16 31 31 14 17 32 17 32 32 14 18 33 18 33 33 12 15 34 15 34 34 16 19 35 19 35 35 6 18 18 12 13 13 25 36 36 8 27 27 9 28 28 10 29 29 26 38 38 13 25 25 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.2885 118.1906 117.7108 118.0529 116.9571 118.2228 119.4905 121.944 125.095 116.8883 118.0119 104.7113 104.7791 110.5489 117.7776 109.3582 109.3877 105.2068 109.3681 109.0946 114.8087 109.5558 108.6629 103.7479 110.9191 109.2613 112.4674 110.5164 109.766 101.4013 113.054 108.871 112.52 110.5202 110.1542 112.1763 103.3521 108.7889 113.2246 109.1584 109.9605 123.2554 105.5335 131.2104 120.4345 124.3696 115.1805 120.5271 115.4211 124.0481 120.5722 108.1183 131.3094 120.8281 107.9434 131.2282 120.6688 108.2037 131.1271 122.7965 121.7849 115.4058 116.3916 129.314 114.2942 110.7352 110.9197 112.9114 106.9127 107.3967 107.7007 110.7845 110.8137 112.8592 106.875 107.4616 107.7886 111.2661 110.0868 112.6316 107.5137 108.5341 106.5726 108.4739 110.3115 102.541 111.1758 111.9598 111.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 22 22 22 14 14 23 23 23 15 15 24 24 24 16 16 30 30 19 19 19 20 20 20 21 21 21 17 17 21 21 17 17 20 20 26 26 37 37 20 20 37 37 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 31 3 3 3 14 14 14 32 32 32 4 4 4 14 14 14 33 33 33 1 1 16 16 35 35 12 12 36 36 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 21 21 38 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 17 17 17 18 18 18 14 14 14 22 22 15 15 15 23 23 16 16 16 24 24 19 19 30 30 30 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 26 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 26 26 26 12 15 34 16 19 35 15 16 31 8 27 14 17 32 9 28 14 18 33 10 29 6 18 48 49 50 1 15 34 1 15 34 7 13 7 13 25 36 25 36 7 12 7 12 11 25 11 25 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 1 12 34 1 12 34 1 12 34 1 19 35 1 19 35 1 19 35 5 6 5 6 5 6 26 38 26 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 11 13 11 13 -178.049 -57.3549 65.4101 63.5139 -174.1819 -57.3513 117.598 -117.8197 -0.0745 1.4905 -178.6092 119.0018 -117.1874 1.5396 -0.6564 179.1956 -139.4238 99.598 -21.5387 3.4577 -176.3301 -3.0156 176.7169 -74.8543 47.1354 166.576 -124.4525 114.4784 -9.1256 48.9594 -72.1098 164.2863 -3.4694 177.8963 -176.7107 4.655 -177.7602 2.9086 -4.6023 176.0665 179.2164 -2.2102 0.0341 178.6075 179.5649 -0.2986 -1.2611 178.8753 -149.4895 90.2284 -32.3405 94.6369 -25.6453 -148.2142 -31.0067 -151.2888 86.1423 154.7896 -85.2798 37.7787 -89.3736 30.557 153.6155 36.2555 156.1861 -80.7554 -80.6429 33.5011 157.3084 37.3135 151.4575 -84.7352 160.3623 -85.4937 38.3136 67.4902 -49.0153 -171.8581 -48.193 -164.6984 72.4588 -171.6709 71.8237 -51.0192 132.1922 -48.1051 -106.2067 73.496 16.191 -164.1064 1.7891 -179.5772 -178.9399 -0.3062 118.4504 -123.0126 -2.019 -61.6638 56.8732 177.8668 -110.821 130.7251 9.731 69.0101 -49.4438 -170.438 -143.9541 96.9572 -21.826 36.2882 -82.8005 158.4163 -179.2415 0.6005 2.0442 -178.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 20257 LenP2D= 61212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.41D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00026 0.00055 0.00188 0.00291 0.00371 0.00414 0.00482 0.00646 0.00773 0.01122 0.01234 0.01278 0.01321 0.01396 0.01448 0.01905 0.01931 0.01997 0.02052 0.02141 0.02270 0.02427 0.02967 0.03076 0.03419 0.03727 0.04104 0.04294 0.04385 0.04515 0.04537 0.04737 0.04981 0.05097 0.05367 0.05505 0.05975 0.06754 0.06990 0.07198 0.07325 0.07462 0.07512 0.07539 0.07682 0.07828 0.08166 0.08507 0.08794 0.10254 0.10715 0.11242 0.11604 0.14029 0.15054 0.15354 0.15674 0.15816 0.15974 0.15996 0.15999 0.16006 0.16014 0.16051 0.16097 0.16176 0.16323 0.16436 0.16631 0.16818 0.18019 0.19032 0.19734 0.20436 0.21473 0.22329 0.23459 0.23703 0.24293 0.24743 0.24830 0.24997 0.25007 0.25091 0.25151 0.25232 0.25524 0.25667 0.26019 0.26938 0.27907 0.28067 0.28900 0.29556 0.29987 0.30338 0.30894 0.31000 0.31219 0.31340 0.31415 0.32600 0.32951 0.33101 0.33198 0.33223 0.33274 0.33303 0.33309 0.33356 0.33402 0.33461 0.33596 0.33877 0.34185 0.34241 0.34263 0.34396 0.34634 0.34650 0.34710 0.36100 0.36533 0.36888 0.37921 0.38289 0.38472 0.39637 0.40906 0.42589 0.42716 0.44101 0.45750 0.46071 0.47570 0.50535 0.53036 0.86743 0.98164 0.99224 1.01471 1.03049 1.04462 RFO step: Lambda=-4.08862846D-09. 1 2 3 0.00222079 0.00001109 0.00000000 0.00001075 0.00000008 0.00000008 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 R50 R51 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 2.77276 2.77143 2.81544 2.68379 2.79215 2.66532 2.80107 2.66856 2.62294 2.80810 2.35507 2.38624 2.35418 2.35987 2.36067 2.38608 2.77353 2.68719 2.63995 2.63907 2.71487 1.93753 2.92325 2.91509 2.08447 2.91848 2.08900 2.93615 2.08911 2.09411 2.88734 2.09703 2.59271 2.06099 2.84957 2.85083 2.84774 2.76122 2.05971 2.08796 2.07742 2.08294 2.08627 2.07696 2.08596 2.07814 2.08890 2.08157 2.08325 2.08291 2.07563 1.93707 2.02542 2.02642 2.03506 2.02062 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0.00003 -0.00003 0.00001 -0.00038 -0.00002 0.00038 -0.00060 0.00027 0.00033 -0.00004 0.00003 0.00000 -0.00006 0.00003 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00008 0.00004 0.00007 -0.00005 -0.00010 -0.00009 0.00010 0.00013 0.00011 0.00051 0.00097 -0.00016 -0.00016 -0.00020 -0.00006 -0.00009 0.00003 0.00004 0.00006 0.00000 0.00002 0.00003 0.00000 -0.00052 -0.00054 -0.00051 -0.00030 -0.00027 -0.00032 -0.00025 -0.00022 -0.00027 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00009 -0.00005 -0.00003 -0.00010 0.00002 0.00003 -0.00004 -0.00003 -0.00008 -0.00004 -0.00002 -0.00007 -0.00003 -0.00001 -0.00006 -0.00002 0.00007 0.00010 0.00012 0.00006 0.00009 0.00011 0.00010 0.00013 0.00015 -0.00006 -0.00008 -0.00006 -0.00009 -0.00008 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.01016 0.00918 0.00984 0.01065 0.00967 0.01033 -0.00050 -0.00041 -0.00049 -0.00053 -0.00045 -0.00052 0.00004 0.00005 0.00010 0.00006 0.00007 0.00012 -0.00003 0.00000 -0.00003 0.00000 2.77275 2.77140 2.81554 2.68376 2.79217 2.66541 2.80099 2.66863 2.62298 2.80810 2.35507 2.38625 2.35419 2.35983 2.36066 2.38609 2.77354 2.68716 2.63995 2.63909 2.71484 1.93753 2.92322 2.91508 2.08447 2.91850 2.08900 2.93620 2.08911 2.09410 2.88733 2.09703 2.59271 2.06099 2.84961 2.85084 2.84772 2.76124 2.05971 2.08803 2.07748 2.08281 2.08628 2.07696 2.08594 2.07814 2.08891 2.08156 2.08326 2.08291 2.07563 1.93709 2.02537 2.02640 2.03508 2.02062 2.03993 2.10860 2.13460 2.23544 2.01832 2.02942 1.81216 1.87956 1.91183 1.99559 1.94087 1.91883 1.93533 1.87275 1.91192 1.93416 1.88728 1.92263 1.84629 1.95385 1.90278 1.92715 1.92847 1.90481 1.84960 1.94753 1.94305 1.97169 1.87691 1.87494 1.95334 1.87825 1.92277 1.94692 1.86310 1.89924 2.18423 1.88919 2.20897 2.13835 2.16001 1.98477 2.12845 2.00117 2.15334 2.13211 1.92069 2.23029 2.13650 1.92124 2.22545 2.14124 1.92339 2.21830 2.10788 2.11520 2.06000 2.09116 2.21685 1.97517 1.91067 1.91532 1.93430 1.90273 1.87282 1.92727 1.92211 1.91621 1.91833 1.91453 1.87202 1.92022 1.91681 1.89548 1.93871 1.90006 1.92806 1.88376 1.89638 1.92436 1.82913 1.92467 1.94194 1.94475 3.04887 -1.08142 1.01323 1.07929 -3.05888 -0.99066 2.59701 -1.56381 0.52259 0.06460 -3.06287 1.37822 -2.79047 -0.70345 -0.01614 3.12512 -2.59848 1.58480 -0.52443 0.02809 -3.09070 -0.15853 2.94234 -1.16400 0.94717 3.04188 -2.45458 1.69100 -0.37485 0.67609 -1.46152 2.75582 -0.01367 3.13896 3.13903 0.00847 -3.14020 -0.02065 -0.01014 3.10941 -3.12955 0.00085 0.00809 3.13849 3.13480 -0.00797 -0.00282 3.13759 -2.96664 1.23866 -0.87022 1.27357 -0.80432 -2.91320 -0.91226 -2.99014 1.18417 2.95813 -1.20780 0.90119 -1.32120 0.79606 2.90504 0.87619 2.99345 -1.18075 -1.18687 0.89502 2.96202 0.92835 3.01024 -1.20594 3.01616 -1.18513 0.88187 1.13149 -0.97407 -3.04669 -0.92061 -3.02617 1.18440 -3.04365 1.13397 -0.93864 2.59145 -0.59160 -1.54277 1.55736 0.50816 -2.67489 0.00196 3.12720 -3.11565 0.00959 1.28196 -2.91362 -0.78047 -1.84450 0.24310 2.37625 -1.05122 3.12209 1.00757 2.09003 -0.01985 -2.13437 -2.82365 1.38350 -0.68554 0.34201 -1.73402 2.48011 -3.13654 0.00633 0.02090 -3.11941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.021202 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.999880e-08 Optimization completed on the basis of negligible forces. -- 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 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 21 21 22 23 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 17 18 14 22 15 23 16 24 19 30 19 20 22 23 24 26 17 20 21 20 26 37 15 16 31 17 32 18 33 34 19 35 25 36 27 28 29 26 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4673 1.4666 1.4899 1.4202 1.4775 1.4104 1.4823 1.4121 1.388 1.486 1.2462 1.2627 1.2458 1.2488 1.2492 1.2627 1.4677 1.422 1.397 1.3965 1.4366 1.0253 1.5469 1.5426 1.1031 1.5444 1.1055 1.5537 1.1055 1.1082 1.5279 1.1097 1.372 1.0906 1.5079 1.5086 1.507 1.4612 1.09 1.1049 1.0993 1.1022 1.104 1.0991 1.1038 1.0997 1.1054 1.1015 1.1024 1.1022 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 14 15 16 19 17 17 20 20 20 26 2 2 2 15 15 16 3 3 3 14 14 17 4 4 4 14 14 18 1 1 1 12 12 15 1 1 1 16 16 19 5 5 6 7 7 12 12 12 25 2 2 8 3 3 9 4 4 10 21 21 26 11 11 13 22 22 22 39 39 40 23 23 23 42 42 43 24 24 24 45 45 46 5 5 5 48 48 49 1 2 3 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 18 22 23 24 30 20 21 21 26 37 37 15 16 31 16 31 31 14 17 32 17 32 32 14 18 33 18 33 33 12 15 34 15 34 34 16 19 35 19 35 35 6 18 18 12 13 13 25 36 36 8 27 27 9 28 28 10 29 29 26 38 38 13 25 25 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.9857 116.0482 116.105 116.6004 115.7732 116.8802 120.8134 122.3032 128.0823 115.6426 116.2747 103.8316 107.6892 109.5428 114.3373 111.2015 109.9412 110.885 107.3021 109.5446 110.8188 108.132 110.1603 105.7838 111.9465 109.019 110.4187 110.4932 109.1406 105.9759 111.5851 111.3294 112.9703 107.5377 107.4246 111.9168 107.6168 110.1653 111.5528 106.748 108.8181 125.1479 108.2427 126.5635 122.518 123.7609 113.7179 121.9523 114.6591 123.3758 122.1604 110.041 127.7932 122.4128 110.0819 127.5053 122.6848 110.2036 127.0969 120.772 121.1911 118.0306 119.8132 127.0181 113.1687 109.495 109.7408 110.8056 109.0531 107.289 110.4053 110.1316 109.7892 109.9123 109.6979 107.257 110.018 109.8239 108.6051 111.0789 108.8654 110.4678 107.9329 108.6553 110.2569 104.8007 110.276 111.2651 111.4253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 22 22 22 14 14 23 23 23 15 15 24 24 24 16 16 30 30 19 19 19 20 20 20 21 21 21 17 17 21 21 17 17 20 20 26 26 37 37 20 20 37 37 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 31 3 3 3 14 14 14 32 32 32 4 4 4 14 14 14 33 33 33 1 1 16 16 35 35 12 12 36 36 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 21 21 38 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 17 17 17 18 18 18 14 14 14 22 22 15 15 15 23 23 16 16 16 24 24 19 19 30 30 30 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 26 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 26 26 12 15 34 16 19 35 15 16 31 8 27 14 17 32 9 28 14 18 33 10 29 6 18 48 49 50 1 15 34 1 15 34 7 13 7 13 25 36 25 36 7 12 7 12 11 25 11 25 3 17 32 3 17 32 3 17 32 4 18 33 4 18 33 4 18 33 1 12 34 1 12 34 1 12 34 1 19 35 1 19 35 1 19 35 5 6 5 6 5 6 26 38 26 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 11 13 11 174.6828 -61.9631 58.0498 61.8418 -175.2551 -56.7556 148.7921 -89.6068 29.936 3.6721 -175.5451 78.9754 -159.8735 -40.2937 -0.9217 179.0618 -148.8836 90.8003 -30.0508 1.6091 -177.0853 -9.0848 168.5833 -66.6625 54.2996 174.316 -140.6197 96.903 -21.4592 38.7515 -83.7259 157.912 -0.7852 179.8483 179.8537 0.4873 -179.9188 -1.1814 -0.5824 178.155 -179.3105 0.0469 0.4636 179.821 179.6101 -0.4561 -0.1628 179.771 -169.9763 70.9689 -49.862 72.9711 -46.0837 -166.9146 -52.2649 -171.3197 67.8494 169.4903 -69.2008 51.6391 -75.6964 45.6124 166.4524 50.2011 171.51 -67.6501 -68.001 51.2852 169.7133 53.1917 172.478 -69.094 172.8139 -67.8998 50.5282 64.8254 -55.8161 -174.5692 -52.7505 -173.392 67.8549 -174.394 64.9645 -53.7886 148.4826 -33.8913 -88.3909 89.2351 29.1203 -153.2536 0.1126 179.1756 -178.5133 0.5496 72.8687 -167.4641 -45.281 -106.2927 13.3746 135.5576 -60.2018 178.9063 57.7571 119.7806 -1.1113 -122.2605 -161.7856 79.266 -39.2845 19.5921 -99.3563 142.0932 -179.709 0.3629 1.1991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.18869999999976 AuxInfo=1/0/N:27,29,28,30,25,21,22,24,23,26,14,16,15,18,17,19,20,13,12,8,10,9,11,6,7,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:50OOOOOO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s4s14;s1s12s15;s1s16;s5s6s18;s7s12s13;s12;s2s8;s3s9;s4s10;s21;s11s13s25;s22;s23;s24;s5;s14;s15;s16;s17;s18;s21;s13;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728461 0.000000 3.131585 3.544622 0.000000 2.996880 3.553273 3.307073 0.000000 3.345100 4.955197 6.075948 3.958706 0.000000 2.853826 5.483427 5.236587 3.056497 2.268102 0.000000 3.810853 5.275786 4.496157 6.450391 6.471701 6.504624 0.000000 5.587587 2.261878 4.290165 4.319009 6.740005 6.988781 7.121631 0.000000 4.964163 4.279599 2.265433 5.381243 7.940890 7.404748 4.649967 4.545443 0.000000 4.639703 4.618116 5.515132 2.261623 3.747987 3.461702 8.248008 5.118239 7.448889 0.000000 5.974586 8.605500 5.871623 8.082852 8.946193 7.806192 4.583143 9.979262 6.228960 10.157406 0.000000 2.264715 4.621422 2.714106 4.609081 5.536760 4.886302 2.311813 6.266033 3.805863 6.632413 4.060386 0.000000 4.481618 6.787063 4.719919 6.966618 7.488850 6.830448 2.316962 8.385346 5.011303 8.987682 2.266271 2.405084 0.000000 2.898575 1.454918 2.374424 2.351253 4.680788 4.600016 5.113791 2.709613 3.753064 3.971214 7.737770 3.845990 6.170680 0.000000 2.502369 2.370671 1.449638 3.248667 5.245822 4.944962 3.806136 3.750097 2.701924 5.223419 6.337262 2.518632 4.723160 1.538354 0.000000 2.471331 2.372480 3.326839 1.448826 3.331174 3.269334 5.662684 3.735496 5.134854 2.702872 8.107238 4.237111 6.632412 1.539258 2.634947 0.000000 1.448618 3.243838 2.448771 3.681229 4.529859 4.286174 2.772482 5.092157 3.778614 5.543021 5.537128 1.477849 3.758728 2.602383 1.550542 2.970911 0.000000 1.437590 3.149162 3.795501 2.462098 2.317648 2.494387 4.849294 5.018718 5.626701 3.544635 7.411973 3.605278 5.855329 2.559406 2.938185 1.539498 2.410779 0.000000 2.331705 4.565913 4.958320 2.898232 1.374869 1.201168 5.910058 6.263197 6.978780 3.305456 7.929112 4.567299 6.630671 3.917034 4.353289 2.565930 3.679419 1.533594 0.000000 3.417253 5.470938 3.910531 5.997557 6.418656 6.030445 1.214709 7.198037 4.345015 7.945955 3.578160 1.445649 1.403048 4.979349 3.574631 5.465054 2.508904 4.689412 5.637069 0.000000 2.696639 5.421801 2.741026 4.481608 5.899624 4.694555 3.591194 6.802914 4.180944 6.587385 3.608088 1.408077 2.790406 4.339338 3.181151 4.558844 2.493092 4.065734 4.722116 2.495316 0.000000 5.085981 1.399104 4.341462 4.379951 6.106664 6.663599 6.407392 1.202802 4.631364 5.161326 9.704457 5.834948 7.923517 2.448983 3.423046 3.426588 4.542989 4.456518 5.784610 6.642910 6.579817 0.000000 4.420859 4.343518 1.399661 4.588982 7.444992 6.617447 4.851704 4.655632 1.203042 6.754419 5.860108 3.428644 4.881819 3.434079 2.438752 4.620104 3.488302 5.143992 6.350621 4.288623 3.444118 4.850293 0.000000 4.127505 4.542467 4.648797 1.394766 4.086469 3.173247 7.755356 5.016188 6.690320 1.205779 9.251597 5.919806 8.245056 3.556691 4.622572 2.438268 4.999618 3.349530 3.239249 7.306565 5.693479 5.177207 5.872590 0.000000 3.958607 6.723807 3.826779 5.722779 7.033894 5.695510 4.076486 8.031711 4.875958 7.812363 2.408519 2.398360 2.441246 5.656895 4.426834 5.900206 3.739456 5.357614 5.868421 2.862882 1.353831 7.846191 4.181944 6.866127 0.000000 4.793895 7.417733 4.773428 6.944000 7.846518 6.770910 3.654144 8.841921 5.315471 9.021889 1.209429 2.856386 1.452951 6.549024 5.162322 6.911690 4.333032 6.228961 6.819624 2.534499 2.464824 8.542422 4.908297 8.145521 1.453066 0.000000 5.967910 2.333089 5.589186 5.650730 6.629749 7.587713 6.791082 2.448739 5.604407 6.172951 10.555155 6.682930 8.601186 3.705144 4.487803 4.510862 5.363725 5.269843 6.575553 7.265436 7.619688 1.481968 6.027863 6.379332 8.868809 9.405971 0.000000 5.253262 5.609510 2.331295 5.066135 8.256581 7.063243 5.933261 5.666416 2.448565 7.229950 5.837554 4.251361 5.429733 4.513576 3.695752 5.479340 4.581924 6.044371 7.035135 5.154384 3.768037 6.058782 1.482385 6.197895 4.184471 5.057247 7.334771 0.000000 4.939036 5.756404 5.057373 2.330694 5.215575 3.754452 8.523386 5.985655 7.134738 2.449426 9.301666 6.457838 8.640221 4.585689 5.420563 3.695239 5.816787 4.489404 4.219440 7.893483 5.911582 6.334145 6.153235 1.481731 6.901904 8.291254 7.640317 6.120535 0.000000 4.596918 6.349847 7.354255 4.960696 1.455138 2.709716 7.716483 8.011193 9.312899 4.287908 9.853878 6.753603 8.571351 6.036640 6.634679 4.599130 5.881166 3.697466 2.412790 7.612291 6.963168 7.434065 8.743360 4.751337 7.988730 8.822586 7.931200 9.441270 5.683896 0.000000 3.787807 2.129257 2.406263 2.406909 5.512796 5.184156 5.974708 2.240792 3.651113 3.997649 8.189920 4.545125 6.815798 1.125697 2.186725 2.187900 3.506446 3.488830 4.672648 5.735423 4.805167 2.517368 3.234619 3.463217 6.051200 7.041634 3.970715 4.109463 4.283491 6.781628 0.000000 3.426779 2.409325 2.107549 4.270359 6.061027 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6.925712 6.428030 6.556777 8.067042 6.913160 2.653583 6.569729 6.805723 11.327937 7.502036 9.077176 4.597906 5.664128 5.194985 6.207878 5.819646 6.894226 7.712165 8.665942 2.145273 7.227334 7.088695 9.887998 10.156853 1.099325 8.665571 8.434865 7.719494 4.664463 5.467995 4.672272 5.596288 5.142989 8.636869 9.431269 10.799042 1.795091 0.000000 5.481420 2.569207 6.242214 5.961408 5.559238 7.049684 5.491048 3.251168 6.408417 6.529300 9.985432 6.208445 7.700589 4.027075 4.826650 4.542316 4.967838 4.715795 5.846585 6.330527 7.443733 2.160915 6.846481 6.766900 8.628655 8.823659 1.102245 8.306612 8.177646 6.854570 4.511918 4.700789 4.234999 4.172904 3.849865 7.512728 8.036010 9.579971 1.777535 1.807876 0.000000 5.224169 6.290245 2.663635 4.928096 8.213033 6.776483 6.163823 7.290758 3.176865 7.157399 5.951686 4.480837 5.553718 5.049557 4.057415 5.636287 4.801206 6.104439 6.946969 5.334617 3.920603 7.269345 2.154332 5.968191 4.287883 5.174138 8.475158 1.104009 5.697948 9.232097 4.923283 4.292621 6.621116 5.782778 6.902756 3.693092 6.364795 4.363400 8.379116 9.330917 8.798946 0.000000 6.210307 6.408905 3.340182 5.110276 8.795577 7.612616 7.186769 6.846172 2.641437 7.200327 7.615048 5.770837 6.994647 5.173173 4.584956 5.896281 5.740781 6.763800 7.660336 6.587224 5.478176 7.081561 2.146285 6.028863 6.010645 6.817879 8.352566 1.099078 5.687196 9.795056 4.663961 4.682060 6.698342 6.623351 7.524211 5.175415 7.738334 6.155718 8.242721 9.062720 8.884012 1.801327 0.000000 5.037968 5.946822 2.641268 3.764192 7.405091 6.000118 6.956864 6.521057 3.186120 5.792466 7.357594 5.111162 6.726322 4.520984 4.049369 4.804867 4.966440 5.555515 6.209071 6.228197 4.621264 6.751150 2.151424 4.562931 5.335002 6.440211 8.129559 1.103840 4.103578 8.278984 4.210279 4.566143 5.656075 5.978205 6.470993 4.010929 7.619964 5.386338 8.232662 8.861967 8.512100 1.777735 1.804725 0.000000 5.957908 6.839167 5.789844 3.322155 5.519614 4.572619 9.610242 6.526062 6.748209 2.656222 10.923497 7.719924 9.969387 5.620755 6.351137 4.583655 6.857782 5.384729 4.942077 9.096042 7.407934 7.157152 6.098032 2.145762 8.499231 9.829883 8.584399 6.001554 1.099707 5.538343 5.412746 7.303494 4.611621 7.618072 6.308462 6.388452 10.951458 8.522504 9.274003 8.934162 8.812234 6.681263 6.523904 5.017274 0.000000 4.776120 6.499366 4.799558 2.801170 5.061405 3.458872 8.496317 6.804801 6.257315 3.042706 9.328956 6.405517 8.558633 5.177234 5.516391 4.145761 5.772722 4.574825 4.116044 7.821095 5.894891 7.161473 5.352461 2.134417 6.897951 8.280767 8.566644 5.152299 1.105396 5.250018 5.220698 6.546421 4.558850 6.655733 5.635558 4.828366 9.567916 6.840325 9.162616 9.117130 8.667100 5.591893 5.888573 4.152963 1.793705 0.000000 5.206339 6.021868 4.292338 2.533791 5.852379 4.686169 8.463491 5.930370 5.121473 3.274566 9.625616 6.555651 8.709056 4.625581 5.099289 3.989524 5.823600 4.948991 4.972019 7.898567 6.216955 6.491754 4.409355 2.162929 7.265300 8.553604 7.983091 4.209340 1.101517 6.288200 4.303342 5.972382 4.354768 6.695197 5.936716 5.261054 9.677461 7.318351 8.492417 8.466722 8.304928 4.938556 4.717969 3.235343 1.808277 1.784671 0.000000 5.148289 6.329231 7.062053 4.444198 2.114584 2.890435 8.878553 6.621324 8.628853 2.722882 11.036475 7.489494 9.693401 5.886017 6.756698 4.360249 6.418251 4.040368 2.753707 8.648279 7.587416 6.698659 8.069947 3.649810 8.786814 9.877170 7.589454 8.618894 4.584193 1.102410 6.386797 7.752235 3.971352 6.657398 4.386890 6.793057 10.556810 9.074177 8.532879 7.912673 7.256411 9.056142 9.478318 7.926311 4.635860 4.588167 5.600369 0.000000 4.943684 6.818946 7.401887 5.284287 2.134765 2.641397 8.500185 7.634177 9.267919 4.185063 10.360521 7.159750 9.137977 6.480916 7.037171 5.034881 6.305713 4.142721 2.688785 8.216625 7.207961 7.437977 8.603129 4.823814 8.272423 9.277954 8.166552 9.151243 5.696065 1.102227 7.207899 8.027819 4.909820 6.471751 4.372891 6.523927 9.958411 8.541218 9.034006 8.631205 7.628397 9.390499 10.121339 8.529813 5.943873 5.403541 6.676907 1.808973 0.000000 5.588059 6.472036 7.908889 5.594341 2.061183 3.827615 8.835622 6.927389 9.463818 4.135047 11.406353 7.843243 9.890481 6.430728 7.297875 5.046692 6.743354 4.419873 3.308918 8.795966 8.166269 6.776045 9.016976 5.101723 9.352258 10.254977 7.329597 9.769009 6.239147 1.098377 7.087417 8.183196 4.552980 6.695239 4.322163 7.555288 10.645444 9.770227 8.307845 7.602431 6.780903 10.158268 10.663618 9.213160 6.375258 6.258913 7.186462 1.816607 1.818191 0.000000 0.1901438 0.1100392 0.1015998 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= 321 321 321 321 321 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 20258 LenP2D= 61184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.19D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 320 320 322 322 323 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1594.15861575160 -1593.56965590402 0.588959847580 -1594.62025051874 -1.050594614719 -1594.81215150484 -0.191900986095 -1594.86310181034 -0.050950305500 -1594.87599619817 -0.012894387828 -1594.87768186179 -0.001685663628 -1594.87782206740 -0.000140205604 -1594.87783660604 -0.000014538645 -1594.87767337399 0.000163232055 -1594.87767789692 -0.000004522932 -1594.87767484385 0.000003053067 -1594.87767925187 -0.000004408015 -1594.87767944446 -0.000000192596 -1594.87767945129 -0.000000006827 -1594.87767945176 -0.000000000472 -1594.87767945191 -0.000000000152 -1594.87767945180 0.000000000113 -1594.87767945 18 1.589547848040e+03 -1.022514934347e+04 3.796760186306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -1.95224117e+00 1.91479183e-01 2.62964622e-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 47 48 49 50 8 8 8 8 8 8 8 8 8 8 8 7 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 0.003195178 -0.005638179 -0.010271382 0.004472570 -0.008591033 0.019891929 -0.007624408 -0.014065871 -0.009895648 0.017273091 -0.002557439 -0.012490102 -0.000453465 0.008731600 0.015103590 0.006817287 -0.033147298 -0.060712226 0.000161904 0.020620914 0.063874365 -0.019657628 0.039738628 -0.055743471 0.030137457 0.051555710 0.036379907 -0.058681338 -0.007277687 0.036457150 0.066940473 -0.028379157 -0.035251707 0.007499015 0.001893633 0.000131573 -0.020193270 0.002411192 -0.004475355 -0.005159163 0.004734715 0.000787279 0.005028968 0.006444837 0.006309158 -0.006866894 0.006827612 0.004400088 0.011471783 -0.007258219 0.005106147 -0.002025748 -0.001798141 0.007046970 -0.006104779 0.039283829 0.055511079 -0.002387046 -0.013818805 -0.052183534 -0.016343080 0.009332413 0.011227336 0.014667630 -0.030923348 0.041834068 -0.022337709 -0.039136965 -0.028159171 0.044702507 0.005263586 -0.027650417 0.010516012 -0.009372062 -0.015890642 -0.046071634 0.026517334 0.041504196 -0.004007053 0.011064194 0.021466854 0.005300913 0.002704413 -0.023549456 -0.004467846 -0.005438568 -0.022287339 -0.003170015 -0.002573073 0.006774944 0.003219686 -0.007150035 0.010284110 -0.006134130 -0.009212735 -0.005908019 0.010221554 -0.001010531 -0.003060360 0.004968989 0.002049580 -0.012125464 -0.005529926 -0.001747086 -0.008482549 0.009096210 -0.001886888 0.005451122 -0.004977680 -0.000272910 -0.004324937 -0.002279271 0.000111241 -0.000129490 -0.000696205 0.001391378 -0.002130656 -0.000788292 0.001646180 -0.002071899 0.000091190 -0.000631387 -0.004980077 0.001302657 0.000954256 0.001797237 0.001541014 0.001544749 0.001557121 0.000015958 0.000719464 0.004703527 -0.001985828 -0.000900910 0.001317195 -0.000925072 0.000098457 0.002397514 -0.000306105 0.000743860 0.004183360 -0.005344178 -0.003208959 -0.002466441 0.000187600 -0.004993418 -0.001936246 -0.004311883 -0.005393073 0.000678768 0.066940473 0.019655316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1594.92228219011 -1594.92228826148 -0.000006071369 -1594.92228818765 0.000000073829 -1594.92228827287 -0.000000085222 -1594.92228827353 -0.000000000662 -1594.92228827400 -0.000000000468 -1594.92228827398 0.000000000024 -1594.92228827 7 1.588025172485e+03 -1.019466445474e+04 3.782336736331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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 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0.481843 0.484422 0.498470 0.502329 0.512279 0.516857 0.533798 0.538837 0.543510 0.553668 0.562386 0.569656 0.582551 0.593018 0.612536 0.617458 0.622850 0.624300 0.637820 0.643648 0.651627 0.672962 0.677767 0.682847 0.707558 0.714381 0.722138 0.724659 0.737424 0.760920 0.763428 0.768325 0.772142 0.782697 0.799923 0.807108 0.811915 0.819442 0.826875 0.829790 0.838097 0.844838 0.849496 0.855749 0.857645 0.873805 0.881408 0.889385 0.895545 0.899936 0.913556 0.919924 0.929845 0.938443 0.951236 0.952271 0.971313 0.979510 1.002752 1.004348 1.017805 1.028161 1.032211 1.039695 1.051667 1.060269 1.067339 1.078263 1.081861 1.089894 1.100431 1.114363 1.117759 1.126529 1.136899 1.142413 1.150344 1.182307 1.194215 1.218377 1.242523 1.258831 1.285512 1.292708 1.326444 1.336933 1.360969 1.379635 1.422842 1.447162 1.531827 1.639032 1.645238 1.653953 1.683430 1.697421 1.700327 1.722562 1.750053 1.789787 1.837119 1.930014 22.306600 22.337828 22.358489 22.363336 22.377159 22.401497 22.479876 22.491546 22.507137 22.553062 22.579087 22.588012 22.590839 22.601006 22.617999 22.641056 22.673213 31.447548 31.475890 41.488553 41.492395 41.499604 41.503898 41.512907 41.516167 41.527746 41.535182 41.545806 41.551188 41.589106 29.115584 29.115115 29.115194 29.115688 29.115826 29.116779 29.116878 29.116699 29.116600 29.117467 29.117456 22.044216 22.043630 15.958603 15.957958 15.957772 15.957660 15.955242 15.958227 15.957929 15.957078 15.956625 15.956997 15.956944 15.955777 15.958090 15.954644 15.954606 15.953682 15.954618 2.387648 2.490733 2.460956 2.521640 2.247749 2.451395 2.775072 2.553509 2.819297 2.821656 2.833177 2.280044 2.201398 1.771063 1.693726 1.768179 1.569640 1.597485 1.578019 1.688713 1.738052 1.651170 1.714406 1.856109 1.791886 1.635820 1.640927 1.792110 1.884876 1.698765 1.452657 1.532219 1.483714 1.441559 1.536841 1.646308 1.673677 1.690262 1.624254 1.608515 1.563584 1.418629 1.499264 1.650004 1.678330 1.664429 1.753570 2.006697 1.570249 2.006628 1.675829 1.499806 1.255156 1.595759 1.421588 1.384388 1.742378 2.250166 1.669080 1.645544 1.613265 1.633205 1.723968 2.193870 2.139312 2.157742 1.831627 1.964780 2.184768 2.410643 2.397528 2.382010 2.300523 2.389824 2.360128 2.188679 2.440818 2.459361 2.376791 2.401033 1.852905 2.423920 1.894854 2.276317 2.313117 2.293793 2.242775 2.236191 2.518002 2.316346 1.937196 2.430241 2.149411 1.780155 1.796541 1.270661 1.759640 1.656002 1.618068 1.918522 1.589300 1.516006 1.931910 1.421860 1.603404 1.577716 1.851057 1.955600 1.689397 1.710729 1.589718 1.701941 1.583803 1.848577 1.295611 1.472804 1.463892 1.966105 1.536488 1.584212 1.564525 1.608174 1.517852 1.499501 1.571537 1.908617 1.908251 1.845575 1.968453 1.965936 1.372493 1.451605 1.665264 1.498004 1.803187 1.361252 1.514809 1.600884 1.509484 1.639901 1.434084 1.728291 1.886650 1.824414 2.079663 1.873228 1.862192 1.958892 2.222514 1.857264 1.777590 1.803069 1.877523 1.663584 2.127891 1.777318 2.181397 1.901177 2.383231 2.240270 2.256283 2.278209 1.977156 2.207762 2.066994 1.838436 1.912088 2.114750 2.224085 1.859934 2.230398 1.922181 2.379720 2.145843 2.462237 2.309180 2.551697 3.149696 3.085081 2.581645 2.562882 2.648070 2.251098 3.158153 2.509347 2.243308 1.939473 2.201703 2.021451 2.081537 2.289204 2.314192 2.595224 2.478091 2.360060 2.564302 2.550842 2.437742 2.323005 2.343274 2.588871 2.518101 2.434650 2.568943 2.478918 2.603859 2.504006 2.485132 2.639300 2.642843 2.641276 2.743031 2.803585 2.599905 2.734054 2.714693 2.692235 2.809455 2.740303 2.929284 2.819322 2.700582 2.734078 2.815173 2.807356 2.869725 2.762037 2.882858 2.894976 2.909640 2.834765 2.839414 2.858014 2.932883 2.811172 2.841017 2.983330 2.915205 2.811813 2.653856 2.736632 2.771011 2.748089 2.649705 2.774410 2.763893 2.724149 2.838029 2.815650 2.825236 2.810191 2.842142 2.845957 3.021525 2.860937 2.934317 2.768035 2.756936 3.012298 2.931392 3.180984 3.208365 3.386337 3.224735 3.368846 3.576849 3.359375 3.618409 3.960550 5.164117 5.142525 5.157583 5.152589 5.135852 5.180097 5.212564 5.183426 5.249820 5.099079 5.456561 57.403122 57.405479 57.406985 57.405044 57.401712 57.408998 57.406330 57.396621 57.392801 57.405472 57.393949 57.387822 57.387770 57.389052 57.379366 57.392022 57.396225 80.075469 80.074712 105.846804 105.844903 105.846258 105.846775 105.844420 105.843333 105.846916 105.844610 105.838637 105.843217 105.839523 1.588025172485D+03 PT50768.900S 2018-02-21T13:34:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O O O N 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 -0.254981 -0.287370 -0.287255 -0.259885 -0.254471 -0.177549 -0.227196 -0.193872 -0.189270 -0.211741 -0.208343 -0.249968 -0.427447 -0.121557 -0.070331 -0.120773 -0.104979 -0.098783 0.189193 0.221147 0.050386 0.320131 0.325924 0.330379 -0.385090 0.165079 -0.782036 -0.783374 -0.785379 -0.505561 0.301977 0.291410 0.290609 0.294342 0.254423 0.295006 0.356348 0.253224 0.256560 0.252563 0.263446 0.261193 0.253638 0.259181 0.243153 0.269634 0.257549 0.247461 0.246500 0.236753 0.00000 -18.78934 -18.78488 -18.78345 -18.78038 -18.76474 -18.75008 -14.08628 -14.06120 -10.06156 -10.05761 -10.05398 -10.05284 -10.04954 -10.02808 -10.02358 -10.00141 -10.00056 -10.00000 -9.99946 -9.97872 -9.95813 -9.92761 -9.92586 -9.92580 -9.92300 -1.03955 -1.03288 -1.03244 -1.02572 -1.00679 -0.98882 -0.96195 -0.96058 -0.95614 -0.95432 -0.95075 -0.91076 -0.86302 -0.77805 -0.76187 -0.73335 -0.71506 -0.70860 -0.69554 -0.68107 -0.64778 -0.64563 -0.63394 -0.60407 -0.58967 -0.55323 -0.54640 -0.53354 -0.53080 -0.51216 -0.50410 -0.49020 -0.48545 -0.48288 -0.46333 -0.46099 -0.45945 -0.45497 -0.44571 -0.44221 -0.44058 -0.43231 -0.42849 -0.42600 -0.42428 -0.41988 -0.41558 -0.41277 -0.40534 -0.40107 -0.39591 -0.39037 -0.38342 -0.38158 -0.37793 -0.37634 -0.37259 -0.36231 -0.36201 -0.35742 -0.35557 -0.35060 -0.34897 -0.34189 -0.33669 -0.32647 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6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13239 0.85925 0.94431 0.94773 0.96890 1.11843 1.32261 0.19939 0.33576 0.42852 1.13242 0.85926 0.94777 0.92152 1.18746 1.16086 1.06189 0.37350 0.35831 0.28710 1.13240 0.85925 0.94835 0.91863 1.25997 1.16347 0.99394 0.46373 0.32343 0.19984 1.13242 0.85923 0.95082 0.91501 1.13502 1.22860 1.04796 0.29329 0.42818 0.26831 1.13241 0.85926 0.95278 0.89384 1.05766 1.17884 1.17711 0.24469 0.38775 0.37801 1.13255 0.85911 0.97897 0.85757 1.19033 1.11493 1.06707 0.40796 0.30344 0.29652 1.13252 0.85918 0.97265 0.86128 1.28609 1.05213 1.04323 0.43292 0.34320 0.28085 1.13255 0.85912 0.97890 0.85942 1.07230 1.11825 1.18263 0.30909 0.38467 0.32487 1.13254 0.85914 0.97728 0.86162 1.01498 1.08557 1.27414 0.37800 0.24904 0.40021 1.13253 0.85915 0.97404 0.86984 1.12290 1.04879 1.20754 0.31336 0.38684 0.33406 1.13254 0.85915 0.97630 0.85608 1.05666 1.09536 1.21888 0.23575 0.38723 0.42504 1.15914 0.83105 0.82170 0.72098 0.96302 1.10589 1.03476 0.11398 0.31910 0.14529 1.15921 0.83104 0.83278 0.72819 0.97925 1.09628 1.03808 0.15179 0.34856 0.23354 1.17443 0.81385 0.74137 0.63186 0.90099 0.91728 0.73240 0.00617 0.17336 0.05625 1.17441 0.81392 0.74319 0.59546 0.91033 0.95130 0.69944 0.10700 0.09064 -0.05096 1.17442 0.81390 0.74286 0.59858 0.96552 0.88120 0.70913 0.18028 0.04250 0.00342 1.17439 0.81395 0.74084 0.63232 0.74847 0.80021 0.99523 -0.03928 0.01464 0.22735 1.17437 0.81391 0.74150 0.61071 0.73496 0.89475 0.94794 -0.00471 0.03673 0.13860 1.17460 0.81378 0.80083 0.27089 0.79914 0.85911 0.78686 0.09271 0.11339 0.08778 1.17444 0.81438 0.79344 0.12378 0.84846 0.81812 0.84119 0.17007 0.11678 0.08966 1.17445 0.81414 0.77593 0.43298 1.00323 0.76815 0.80241 0.02653 0.13664 0.08831 1.17472 0.81399 0.81683 0.22557 0.76624 0.74078 0.90850 0.09731 0.12160 0.02305 1.17470 0.81398 0.81553 0.22376 0.71582 0.81130 0.89323 0.14769 0.06402 0.02999 1.17471 0.81394 0.81855 0.21810 0.77607 0.71871 0.92116 0.08545 0.12838 0.00827 1.17427 0.81420 0.74417 0.54718 0.88493 0.86587 0.90617 -0.03593 0.23293 0.19606 1.17456 0.81410 0.79561 0.23677 0.90224 0.77047 0.81225 0.07015 0.14610 0.12734 1.17415 0.81433 0.72661 0.72215 0.95487 0.94055 0.85608 0.21865 0.20588 0.13998 1.17416 0.81432 0.72612 0.72567 0.93880 0.95376 0.85767 0.20830 0.21838 0.14538 1.17416 0.81432 0.72694 0.72233 0.95800 0.94244 0.85058 0.22132 0.21278 0.14058 1.17437 0.81429 0.75182 0.68549 0.80728 0.83631 0.98613 0.11929 0.12584 0.20335 0.50470 0.15450 0.50490 0.19092 0.50421 0.17764 0.50437 0.19049 0.50637 0.23960 0.50595 0.19411 0.48134 0.15832 0.50700 0.23545 0.50031 0.23856 0.50423 0.24360 0.50300 0.24584 0.50166 0.24240 0.50467 0.24259 0.50211 0.24703 0.50438 0.24649 0.49955 0.23107 0.50446 0.25250 0.50748 0.22681 0.50896 0.24508 0.51287 0.25208 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 49 50 O O O O O O O O O O O N 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 -0.257298 -0.290068 -0.263012 -0.258843 -0.262338 -0.208443 -0.264042 -0.221801 -0.232513 -0.249054 -0.242996 -0.214921 -0.398720 -0.147969 -0.034723 -0.111824 -0.108135 -0.088751 0.200913 0.209674 -0.022770 0.311424 0.309972 0.336668 -0.329840 0.150408 -0.753257 -0.762550 -0.763454 -0.504165 0.340800 0.304180 0.318154 0.305143 0.254030 0.299942 0.360336 0.257551 0.261135 0.252173 0.251166 0.255948 0.252738 0.250861 0.249124 0.269385 0.243036 0.265707 0.245960 0.235058 0.00000 -1.78783019e+00 2.04529017e-02 -1.49419353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5442 0.0520 -0.3798 4.5603 -204.4127 -184.2141 -147.8911 17.4676 -3.5575 2.5181 -25.5734 -5.3748 30.9482 17.4676 -3.5575 2.5181 -177.8362 -17.5705 -41.6559 -30.8180 20.4514 44.1126 -44.2730 29.0746 59.1313 -9.8018 -10146.4673 -3922.4840 -2818.4439 903.0532 488.2187 257.7212 -15.0719 91.1161 -45.1341 -2113.2522 -1767.2879 -995.3121 -185.2620 -53.8256 -16.9092 0 -1594.9222883 8.203E-9 6.767E-6 -19.0131965,-3.9960362,23.0092328,12.9867597,-2.6449002,1.8721113 C01 [X(C17H20N2O11)] -1.7878302 0.0204529 -0.1494194 @ -0.000005480 0.000005542 0.000006403 -0.000002510 -0.000004143 0.000008003 0.000000082 -0.000013599 0.000005938 0.000009365 0.000007278 0.000009832 -0.000009709 -0.000005550 0.000007546 0.000000720 -0.000001354 -0.000002637 -0.000000036 0.000001918 0.000006003 0.000003048 -0.000003696 0.000006686 0.000000434 -0.000016859 -0.000000951 0.000002041 -0.000000475 0.000000478 0.000005868 0.000003551 -0.000004630 0.000003258 -0.000000586 -0.000000771 0.000005690 -0.000000749 -0.000004037 0.000007077 -0.000001612 -0.000003121 -0.000002860 0.000004067 0.000002231 -0.000004543 0.000001056 -0.000012657 -0.000003558 -0.000003842 0.000002368 0.000015064 -0.000006660 -0.000002237 0.000015147 -0.000001550 -0.000014493 -0.000004429 0.000003849 -0.000009411 0.000000608 0.000002863 -0.000002263 -0.000013446 -0.000003224 -0.000005726 -0.000008491 0.000042257 0.000000796 -0.000011104 -0.000011778 -0.000007068 -0.000000564 0.000004395 -0.000003261 -0.000003441 0.000011464 0.000003820 -0.000018532 -0.000016962 0.000016785 -0.000006044 0.000000738 -0.000002163 -0.000003923 0.000008112 0.000000878 0.000008069 -0.000003226 -0.000002135 -0.000005587 -0.000000931 0.000003744 -0.000001476 -0.000000148 0.000003105 -0.000000534 -0.000004037 0.000003579 -0.000000109 -0.000002119 -0.000000448 -0.000000917 -0.000002518 -0.000000785 0.000000994 0.000003594 -0.000001916 -0.000000911 0.000004202 0.000000195 0.000002856 0.000005994 -0.000002889 0.000002604 -0.000001575 0.000004540 0.000001429 -0.000003482 -0.000002844 0.000007661 -0.000001463 0.000000775 0.000000506 0.000006688 0.000000659 -0.000000071 0.000006296 0.000002761 0.000000688 0.000005089 0.000004117 0.000001894 -0.000000652 0.000000233 0.000003994 0.000000610 -0.000001390 0.000001238 0.000000139 -0.000000568 0.000001741 -0.000005346 -0.000003738 0.000003398 -0.000004753 -0.000005752 0.000002798 -0.000006816 -0.000003583 408.18869999999976 AuxInfo=1/0/N:27,29,28,30,25,21,22,24,23,26,14,16,15,18,17,19,20,13,12,8,10,9,11,6,7,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:50OOOOOO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s4s14;s1s12s15;s1s16;s5s6s18;s7s12s13;s12;s2s8;s3s9;s4s10;s21;s11s13s25;s22;s23;s24;s5;s14;s15;s16;s17;s18;s21;s13;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259140 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H20N2O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.18869999999976 0 1 AuxInfo=1/0/N:27,29,28,30,25,21,22,24,23,26,14,16,15,18,17,19,20,13,12,8,10,9,11,6,7,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:50OOOOOO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s4s14;s1s12s15;s1s16;s5s6s18;s7s12s13;s12;s2s8;s3s9;s4s10;s21;s11s13s25;s22;s23;s24;s5;s14;s15;s16;s17;s18;s21;s13;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25239.inp" -scrdir="/scratch/" chk=000259140-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 000259140 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000051 0.031998 0.008776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.286964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3229.3802352504 340 800 340 112 112 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 50 50 50 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 0 0 408.18869999999976 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6.087180 8.433989 9.526127 8.242346 4.682071 10.428682 7.471844 10.437502 0.000000 2.343598 4.326581 2.822722 4.722834 5.828238 5.008637 2.355233 6.463335 4.652070 6.679152 4.119268 0.000000 4.613032 6.216650 4.754110 7.053035 7.954652 7.129335 2.346240 8.416468 6.087289 9.036233 2.337093 2.360076 0.000000 2.919950 1.489869 2.491127 2.412598 4.543877 4.669656 4.698197 2.753295 3.190344 4.141665 7.851640 3.860511 6.000867 0.000000 2.491055 2.390529 1.477543 3.114653 5.272424 4.907205 3.552487 4.141813 2.743580 5.216726 6.353947 2.511660 4.553164 1.546916 0.000000 2.503210 2.448673 3.175753 1.482263 3.183738 3.335197 5.517896 3.329041 4.418698 2.764252 8.328790 4.302385 6.627015 1.542599 2.596029 0.000000 1.467279 2.971037 2.434259 3.653181 4.699969 4.278473 2.775212 5.104134 4.208768 5.495548 5.586453 1.467689 3.701945 2.544859 1.544396 2.950598 0.000000 1.466578 3.017522 3.641117 2.516489 2.364070 2.481194 4.925968 4.522386 5.376296 3.456821 7.622116 3.668313 5.934630 2.542856 2.940367 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8.532879 7.912672 7.256411 9.056142 9.478318 7.926311 4.635860 4.588167 5.600369 0.000000 4.943685 6.818946 7.401888 5.284288 2.134765 2.641398 8.500185 7.634177 9.267919 4.185064 10.360522 7.159751 9.137977 6.480917 7.037171 5.034881 6.305713 4.142721 2.688785 8.216625 7.207961 7.437978 8.603130 4.823814 8.272423 9.277954 8.166552 9.151243 5.696066 1.102227 7.207899 8.027820 4.909820 6.471751 4.372891 6.523927 9.958411 8.541219 9.034006 8.631204 7.628398 9.390499 10.121340 8.529814 5.943874 5.403541 6.676907 1.808974 0.000000 5.588059 6.472036 7.908889 5.594341 2.061183 3.827615 8.835622 6.927389 9.463818 4.135047 11.406353 7.843243 9.890480 6.430728 7.297875 5.046692 6.743353 4.419872 3.308917 8.795965 8.166268 6.776044 9.016976 5.101723 9.352257 10.254976 7.329596 9.769008 6.239148 1.098377 7.087417 8.183195 4.552980 6.695239 4.322163 7.555288 10.645443 9.770227 8.307845 7.602430 6.780903 10.158267 10.663618 9.213161 6.375259 6.258913 7.186462 1.816608 1.818191 0.000000 C17H20N2O11 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 0 0 408.18869999999976 AuxInfo=1/0/N:27,29,28,30,25,21,22,24,23,26,14,16,15,18,17,19,20,13,12,8,10,9,11,6,7,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:50OOOOOO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s3s14;s4s14;s1s12s15;s1s16;s5s6s18;s7s12s13;s12;s2s8;s3s9;s4s10;s21;s11s13s25;s22;s23;s24;s5;s14;s15;s16;s17;s18;s21;s13;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1901437 0.1100392 0.1015998 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= 24310 NPrTT= 125940 LenC2= 20258 LenP2D= 61184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.19D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 320 321 322 323 323 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1594.17229908847 -1593.23186228156 0.940436806911 -1594.34260357348 -1.110741291924 -1594.88384807425 -0.541244500762 -1594.90275368186 -0.018905607614 -1594.91805153249 -0.015297850628 -1594.92179196945 -0.003740436961 -1594.92207597619 -0.000284006740 -1594.92212319316 -0.000047216973 -1594.92214003771 -0.000016844546 -1594.92222007405 -0.000080036339 -1594.92222103571 -0.000000961667 -1594.92221701282 0.000004022890 -1594.92222569424 -0.000008681418 -1594.92222588601 -0.000000191772 -1594.92222589410 -0.000000008087 -1594.92222589479 -0.000000000687 -1594.92222589479 -0.000000000005 -1594.92222589487 -0.000000000073 -1594.92222589 19 1.588025611750e+03 -1.019466523917e+04 3.782337166273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 4.38D+02 1.23D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.66D+02 2.70D+00. 150 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.18D+00 1.10D-01. 150 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 8.38D-04 2.80D-03. 124 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.63D-07 3.74D-05. 17 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.77D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.82D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.43D-15 Solved reduced A of dimension 744 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.400 12.741 215.395 -9.717 -26.980 209.127 481.304 55.871 392.022 -26.813 -72.197 355.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11676.400S 2018-02-21T14:23:52.000+01:00 -18.83504 -18.83047 -18.82801 -18.82546 -18.80956 -18.78935 -18.78489 -18.78344 -18.78036 -18.76475 -18.75008 -14.08629 -14.06119 -10.06155 -10.05761 -10.05399 -10.05283 -10.04953 -10.02807 -10.02358 -10.00142 -10.00055 -9.99999 -9.99945 -9.97871 -9.95813 -9.92762 -9.92586 -9.92579 -9.92299 -1.03955 -1.03288 -1.03244 -1.02571 -1.00679 -0.98881 -0.96195 -0.96058 -0.95615 -0.95431 -0.95074 -0.91076 -0.86302 -0.77805 -0.76187 -0.73335 -0.71506 -0.70860 -0.69554 -0.68107 -0.64778 -0.64563 -0.63394 -0.60407 -0.58966 -0.55323 -0.54640 -0.53354 -0.53080 -0.51216 -0.50409 -0.49019 -0.48545 -0.48287 -0.46333 -0.46099 -0.45945 -0.45496 -0.44571 -0.44220 -0.44058 -0.43231 -0.42848 -0.42599 -0.42428 -0.41988 -0.41558 -0.41277 -0.40533 -0.40107 -0.39591 -0.39037 -0.38342 -0.38158 -0.37793 -0.37633 -0.37259 -0.36231 -0.36201 -0.35742 -0.35557 -0.35060 -0.34897 -0.34189 -0.33669 -0.32647 -0.32461 -0.32233 -0.31363 -0.29317 -0.28553 -0.27968 -0.27384 -0.25722 -0.25525 -0.25358 -0.25193 -0.25092 -0.24920 -0.24277 -0.22393 -0.21914 -0.08280 -0.07370 -0.06976 -0.06835 -0.06711 -0.04859 -0.01619 0.01449 0.03583 0.03914 0.05059 0.05992 0.06577 0.06765 0.07377 0.08004 0.08397 0.08816 0.09472 0.10191 0.10537 0.10858 0.11216 0.11634 0.11792 0.12140 0.12854 0.13060 0.13487 0.13784 0.14323 0.14346 0.14687 0.14915 0.15124 0.15293 0.15858 0.15956 0.16405 0.16842 0.16949 0.17042 0.17480 0.17996 0.18366 0.18771 0.19344 0.20125 0.21262 0.21675 0.22519 0.22734 0.22949 0.23407 0.23805 0.24433 0.24596 0.24958 0.25155 0.25466 0.26314 0.27127 0.27606 0.27738 0.28268 0.28903 0.29634 0.29873 0.30731 0.31055 0.32050 0.32438 0.32909 0.33261 0.33688 0.34454 0.34636 0.35791 0.36375 0.36838 0.37358 0.38152 0.38455 0.39227 0.39774 0.40448 0.41251 0.42220 0.42395 0.43699 0.44065 0.45292 0.45778 0.45912 0.46771 0.47618 0.48184 0.48443 0.49847 0.50234 0.51229 0.51687 0.53380 0.53885 0.54353 0.55367 0.56238 0.56967 0.58254 0.59302 0.61254 0.61746 0.62285 0.62430 0.63782 0.64367 0.65163 0.67299 0.67778 0.68286 0.70755 0.71439 0.72214 0.72467 0.73743 0.76091 0.76343 0.76834 0.77215 0.78269 0.79994 0.80713 0.81192 0.81945 0.82686 0.82980 0.83811 0.84483 0.84949 0.85575 0.85764 0.87380 0.88139 0.88938 0.89555 0.89993 0.91357 0.91994 0.92983 0.93844 0.95124 0.95231 0.97132 0.97954 1.00276 1.00437 1.01780 1.02817 1.03220 1.03971 1.05166 1.06026 1.06734 1.07826 1.08187 1.08992 1.10045 1.11437 1.11777 1.12654 1.13691 1.14242 1.15035 1.18232 1.19422 1.21837 1.24253 1.25884 1.28553 1.29271 1.32645 1.33694 1.36099 1.37965 1.42286 1.44720 1.53188 1.63902 1.64523 1.65397 1.68343 1.69741 1.70034 1.72259 1.75006 1.78981 1.83711 1.93001 22.30660 22.33783 22.35849 22.36333 22.37716 22.40150 22.47988 22.49155 22.50715 22.55307 22.57910 22.58802 22.59084 22.60101 22.61800 22.64106 22.67321 31.44756 31.47589 41.48856 41.49240 41.49960 41.50389 41.51291 41.51618 41.52775 41.53518 41.54582 41.55119 41.58912 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 49 50 O O O O O O O O O O O N 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 -0.257416 -0.290102 -0.263079 -0.258954 -0.262308 -0.208481 -0.264057 -0.221832 -0.232433 -0.249065 -0.242987 -0.214950 -0.398792 -0.148363 -0.034224 -0.111660 -0.108105 -0.088528 0.200910 0.209824 -0.022813 0.311489 0.309756 0.336700 -0.329902 0.150390 -0.753244 -0.762535 -0.763404 -0.504248 0.340879 0.304116 0.318174 0.305088 0.253965 0.300019 0.360333 0.257549 0.261138 0.252163 0.251170 0.255949 0.252740 0.250874 0.249114 0.269368 0.243011 0.265714 0.245975 0.235074 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 27 28 29 30 O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C -0.257416 -0.290102 -0.263079 -0.258954 -0.262308 -0.208481 -0.264057 -0.221832 -0.232433 -0.249065 -0.242987 -0.214950 -0.038459 0.192516 0.269892 0.206514 0.196983 0.165437 0.200910 0.209824 0.277205 0.311489 0.309756 0.336700 -0.072353 0.150390 0.011227 -0.002972 -0.001910 0.242516 0.00000 1.77360786e+00 -8.16574294e-02 2.56951769e-01 2.72400160e+02 1.27413790e+01 2.15394924e+02 -9.71654431e+00 -2.69804254e+01 2.09126796e+02 -20.8049 -6.3932 -0.0007 -0.0006 0.0004 0.9500 1.4811 20.7826 22.9232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.7303 20.7302 22.9171 30.4382 35.2797 36.7624 46.4522 52.2638 56.7915 62.8400 64.3891 67.7683 73.6192 86.1180 88.1454 96.5740 105.9582 124.3919 136.5205 147.1216 171.8098 175.0364 187.7715 194.2041 196.6813 207.1275 227.7322 255.2179 271.6008 278.7938 292.4956 300.8898 358.5835 375.0391 391.1426 397.8179 408.2874 438.2209 466.7769 507.0910 516.3780 530.3480 554.1991 561.7312 565.0894 568.4692 587.5468 614.3046 621.4385 637.4114 663.1626 674.8363 686.4480 702.9156 724.8963 746.8297 750.4922 769.7459 799.9049 808.4166 821.0781 840.2180 867.5556 893.0153 898.4575 912.6727 937.3763 944.2054 952.2555 964.4302 977.6927 983.1951 992.5417 994.4291 1007.6518 1010.6413 1039.2537 1042.3452 1042.8459 1043.4395 1064.8680 1085.7254 1115.1429 1134.4265 1148.0379 1155.4246 1176.2973 1186.0583 1191.0747 1199.8803 1211.0144 1224.1553 1268.4180 1281.5963 1285.9215 1307.3431 1312.2413 1320.3640 1332.2586 1343.4497 1354.1062 1363.0706 1367.4075 1381.5358 1381.9826 1385.2708 1387.8862 1418.9279 1421.1415 1450.1962 1451.0459 1451.7263 1452.3270 1452.4655 1453.6784 1453.7876 1467.2862 1602.0501 1642.9007 1658.0356 1659.9532 1664.3751 1668.9828 1673.3777 2990.9923 3006.8425 3007.6369 3008.0022 3009.2926 3010.0958 3044.3021 3047.3726 3069.8833 3094.7521 3098.8388 3100.2848 3119.2262 3142.8104 3145.3095 3145.8496 3156.1093 3201.2892 3221.8665 3523.9203 1.0783 5.9341 6.4524 7.3526 6.1918 7.4086 5.5320 4.6611 2.4356 3.5523 2.5869 3.3991 1.4516 1.3040 6.2140 1.2021 4.0370 5.8076 5.1217 6.0430 8.1545 8.7694 7.3865 8.8907 6.3834 6.4836 6.7439 6.0680 4.4795 5.6240 6.6286 6.1881 6.7663 9.4378 3.6087 4.7533 4.1215 3.8752 4.8759 4.4675 6.5620 6.6265 3.4312 3.6386 3.3968 4.9257 6.6216 5.8521 5.5004 5.9367 5.7783 5.6032 3.1706 2.0885 6.3258 6.6241 5.8000 2.0338 5.2883 1.8786 6.1176 5.2562 6.3962 5.9131 4.8712 5.6217 3.7007 3.0844 1.3499 4.0679 4.1269 2.4750 2.3133 2.1299 3.5501 3.6829 3.7171 1.6684 1.7193 1.6597 2.5397 3.1459 1.4043 2.2867 1.7923 1.5010 3.1088 3.2738 4.5499 3.1093 1.8110 2.2870 1.4608 1.8381 1.1920 1.5498 1.5065 1.6158 2.0214 1.4910 1.4109 1.6329 1.3308 1.6651 1.2570 1.2537 1.2406 2.0234 1.3583 1.0562 1.0553 1.0543 1.0500 1.0498 1.0582 1.0490 1.0509 5.4635 10.9767 9.8959 9.5383 9.9600 6.3562 9.3425 1.0828 1.0379 1.0383 1.0831 1.0377 1.0289 1.0838 1.0858 1.0863 1.0972 1.0959 1.0952 1.1055 1.1018 1.1016 1.1009 1.1052 1.0895 1.1002 1.0770 0.0003 0.0015 0.0020 0.0040 0.0045 0.0059 0.0070 0.0075 0.0046 0.0083 0.0063 0.0092 0.0046 0.0057 0.0284 0.0066 0.0267 0.0529 0.0562 0.0771 0.1418 0.1583 0.1534 0.1976 0.1455 0.1639 0.2061 0.2329 0.1947 0.2576 0.3341 0.3301 0.5126 0.7821 0.3253 0.4432 0.4048 0.4385 0.6259 0.6768 1.0309 1.0981 0.6209 0.6765 0.6391 0.9378 1.3468 1.3012 1.2515 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