Gaussian 09 GINC-KIMIK2025 CBGUSER 000144767 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7520.inp" -scrdir="/scratch/" chk=000144767.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144767 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 26 26 11 12 11 15 5 21 20 7 8 27 28 9 29 30 10 31 32 11 33 34 35 36 37 16 17 15 18 19 15 26 38 39 22 40 23 41 24 42 25 43 22 23 24 25 44 45 46 47 48 49 50 1.3934 1.3968 1.2236 1.2482 1.2537 1.4053 1.3984 1.5318 1.5289 1.0965 1.0965 1.5284 1.0956 1.0971 1.5203 1.096 1.0961 1.5139 1.0956 1.0967 1.0946 1.0953 1.0938 1.3949 1.3949 1.4542 1.3948 1.3949 1.5392 1.5207 1.0954 1.0955 1.3948 1.0865 1.3947 1.0866 1.3949 1.0869 1.3947 1.0865 1.3949 1.3949 1.3948 1.3949 1.0872 1.0869 1.0869 1.0869 1.0942 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 4 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 35 35 36 1 1 2 1 1 16 15 15 18 15 15 15 26 26 38 3 3 13 12 12 22 12 12 23 13 13 24 13 13 25 5 5 22 4 4 24 16 16 20 17 17 20 18 18 21 19 19 21 14 14 14 48 48 49 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 21 20 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 2 9 9 16 17 17 18 19 19 26 38 39 38 39 39 13 14 14 22 40 40 23 41 41 24 42 42 25 43 43 22 23 23 24 25 25 20 44 44 20 45 45 21 46 46 21 47 47 48 49 50 49 50 50 112.8979 110.0079 109.9912 111.2364 109.9274 109.5854 109.9813 108.9193 107.0935 112.43 110.89 109.3649 107.7795 109.5567 106.6425 111.4922 110.518 108.7043 109.8262 109.0599 107.1219 113.0813 110.5655 108.5668 107.5048 108.8654 108.1345 111.4623 109.6966 111.9708 107.7931 108.782 106.9488 126.5382 108.1298 125.3137 120.0128 119.9813 120.0059 120.0011 120.0011 119.9978 113.5579 107.9062 109.104 109.8333 107.8185 108.5185 120.7944 119.2458 119.9597 119.9958 120.2994 119.7043 119.9985 120.33 119.6714 119.9978 121.0681 118.9336 120.0029 121.6313 118.3593 119.9897 120.0079 120.0024 119.9855 120.0143 120.0002 119.9963 117.5668 122.4238 120.001 119.506 120.493 120.0021 119.469 120.5288 119.9993 119.4806 120.5199 110.4696 110.9945 110.8292 108.1919 108.4775 107.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 11 11 21 5 5 4 4 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 1 1 17 17 1 1 16 16 18 18 19 19 15 15 19 19 15 15 18 18 26 26 38 38 39 39 15 15 15 38 38 38 39 39 39 12 12 40 40 12 12 41 41 13 13 42 42 13 13 43 43 5 5 23 23 5 5 22 22 4 4 25 25 4 4 24 24 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 11 12 12 5 21 21 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 9 16 17 20 24 25 22 23 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 22 40 22 40 23 41 23 41 3 14 3 14 24 42 24 42 25 43 25 43 3 13 3 13 3 13 48 49 50 48 49 50 48 49 50 20 44 20 44 20 45 20 45 21 46 21 46 21 47 21 47 16 44 16 44 17 45 17 45 18 46 18 46 19 47 19 47 -1.497 179.9992 -89.9941 89.9876 179.986 -90.0076 89.9964 -29.9949 149.9514 178.6235 -60.6372 56.6902 -59.3143 61.425 178.7524 58.1271 178.8664 -63.8062 61.8224 -60.6276 -177.9232 -60.2085 177.3414 60.0459 -177.2893 60.2607 -57.0348 -177.1265 -56.5226 61.9481 60.3616 -179.0344 -60.5637 -55.3021 65.3018 -176.2275 50.8412 170.1487 -71.2766 173.6879 -67.0046 51.5701 -69.2038 50.1037 168.6784 -151.0537 30.4196 86.6167 -91.9101 -30.2978 151.1755 179.9892 0.246 0.0076 -179.7357 -179.9948 0.052 -0.0131 -179.9663 30.042 -149.9996 -149.9652 29.9931 179.9818 0.2749 -0.011 -179.7179 -179.9901 0.9538 0.0026 -179.0535 -30.7717 149.2693 91.2239 -88.7351 -151.0565 28.9845 -177.5597 62.4281 -57.2972 61.5214 -58.4909 -178.2162 -56.5506 -176.5629 63.7119 -0.0044 -178.7187 179.7404 1.0261 0.0155 -179.9716 179.969 -0.0181 0.009 -179.8854 179.7221 -0.1723 0.0078 -179.8447 179.0945 -0.758 179.953 -1.3972 0.0067 178.6566 -179.9585 0.0284 -0.0123 179.9747 -179.9946 -0.1014 0.0014 179.8946 179.9863 -0.1628 -0.0098 179.8412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 106648 LenC2= 13601 LenP2D= 41883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00236 0.00357 0.00384 0.00404 0.00446 0.00457 0.00496 0.00663 0.00794 0.01064 0.01842 0.01946 0.02065 0.02088 0.02126 0.02129 0.02141 0.02152 0.02156 0.02158 0.02159 0.02162 0.02170 0.02177 0.02201 0.02243 0.02281 0.02310 0.02437 0.03056 0.03445 0.03489 0.03627 0.03868 0.03902 0.04745 0.04825 0.04841 0.04872 0.05210 0.05259 0.05531 0.05620 0.05627 0.05671 0.06792 0.08233 0.08529 0.08595 0.09544 0.09586 0.11953 0.12338 0.12394 0.12955 0.13103 0.14132 0.15214 0.15877 0.15899 0.15987 0.16002 0.16006 0.16007 0.16013 0.16013 0.16048 0.16072 0.16073 0.16188 0.21336 0.21379 0.21884 0.21913 0.21970 0.22044 0.22468 0.22621 0.22861 0.23237 0.23738 0.24110 0.24494 0.24548 0.25056 0.25138 0.25194 0.25768 0.27844 0.28563 0.29252 0.29639 0.29909 0.30253 0.30578 0.31351 0.31969 0.33267 0.33919 0.34015 0.34070 0.34085 0.34102 0.34145 0.34178 0.34211 0.34222 0.34256 0.34264 0.34274 0.34293 0.34328 0.34375 0.34614 0.34977 0.35174 0.35177 0.35183 0.35215 0.35225 0.35310 0.35416 0.36696 0.37581 0.42262 0.42335 0.42505 0.42802 0.45250 0.46001 0.46251 0.46418 0.46470 0.46519 0.46669 0.46851 0.47529 0.48698 0.52784 0.58421 0.81894 0.83968 0.93414 RFO step: Lambda=-9.94563199D-08. 1 2 3 0.00173175 0.00000180 0.00000000 0.00000083 0.00000009 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.68852 2.68793 2.35355 2.39370 2.47735 2.70634 2.69837 2.92035 2.92698 2.09871 2.09774 2.91171 2.08911 2.09235 2.92083 2.09597 2.09418 2.86710 2.09448 2.09371 2.09152 2.08885 2.08800 2.68719 2.67491 2.84487 2.69539 2.68664 2.89623 2.90584 2.09687 2.09680 2.65559 2.05981 2.65306 2.06634 2.64750 2.06964 2.65878 2.06810 2.69090 2.68655 2.69549 2.68349 2.06749 2.06800 2.06699 2.06866 2.08743 2.08491 2.08486 2.19305 1.99477 2.00082 1.98633 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-0.00068 -0.00071 -0.00071 0.00000 0.00003 0.00022 0.00025 0.00002 0.00007 -0.00006 -0.00001 -0.00003 -0.00004 -0.00015 -0.00016 -0.00017 -0.00012 -0.00007 -0.00003 0.00002 -0.00001 0.00034 0.00031 -0.00006 -0.00010 -0.00035 -0.00039 0.00012 0.00014 -0.00014 -0.00012 0.00000 -0.00004 0.00023 0.00019 2.68868 2.68787 2.35351 2.39368 2.47740 2.70630 2.69832 2.92033 2.92702 2.09870 2.09774 2.91172 2.08913 2.09235 2.92081 2.09598 2.09417 2.86711 2.09449 2.09370 2.09153 2.08885 2.08801 2.68716 2.67489 2.84495 2.69542 2.68660 2.89627 2.90587 2.09687 2.09681 2.65557 2.05983 2.65307 2.06635 2.64746 2.06964 2.65880 2.06809 2.69093 2.68656 2.69557 2.68347 2.06748 2.06801 2.06699 2.06866 2.08743 2.08491 2.08486 2.19272 1.99470 2.00085 1.98632 1.91007 1.90256 1.90284 1.90077 1.85686 1.95126 1.92725 1.91533 1.90400 1.91030 1.85306 1.98859 1.90486 1.89725 1.91028 1.90225 1.85594 1.97463 1.93824 1.93871 1.88305 1.88415 1.83880 1.93498 1.93814 1.95037 1.88043 1.88118 1.87580 2.17044 1.89409 2.21866 2.19397 1.97319 2.11602 2.06655 2.14024 2.07639 1.97599 1.89193 1.89148 1.92852 1.92826 1.84230 2.09911 2.11100 2.07308 2.07180 2.09994 2.11144 2.08521 2.07545 2.12252 2.11306 2.05326 2.11686 2.10005 2.10252 2.08061 2.18581 2.01159 2.08579 2.18492 2.00769 2.09058 2.10821 2.10502 2.06995 2.09934 2.11685 2.06700 2.08683 2.12423 2.07212 2.09946 2.12167 2.06206 1.92929 1.93638 1.93581 1.89650 1.89676 1.86737 -0.00596 3.13580 -0.00001 -3.13902 -3.13696 0.01444 -3.12969 0.01031 -3.13385 3.09210 -1.06780 0.96908 -1.05751 1.06578 3.10266 0.96674 3.09003 -1.15628 1.13367 -1.00725 -3.02461 -1.00389 3.13837 1.12101 -3.02316 1.11910 -0.89826 3.13038 -1.03227 1.00806 0.99375 3.11428 -1.12857 -1.02689 1.09364 3.13398 0.98790 3.07779 -1.11109 3.12586 -1.06744 1.02686 -1.13424 0.95565 3.04996 -3.11012 0.03164 1.02175 -2.11967 -0.95741 2.18435 -3.13836 0.00230 0.00045 3.14111 3.13803 -0.00245 -0.00110 -3.14159 0.00666 -3.13410 -3.13423 0.00819 3.14134 -0.00048 -0.00092 3.14044 3.14063 0.00021 -0.00026 -3.14068 -0.00108 3.13968 2.14515 -0.99728 -2.14665 0.99411 -3.13835 1.03967 -1.03323 1.01898 -1.08619 3.12410 -1.01326 -3.11843 1.09186 0.00026 3.14045 -3.14040 -0.00021 0.00105 -3.14033 3.14150 0.00012 0.00128 -3.14069 -3.14007 0.00113 0.00107 -3.14047 3.14150 -0.00003 3.13862 -0.00160 -0.00031 -3.14052 -3.13954 0.00185 -0.00035 3.14103 3.13848 -0.00274 -0.00047 3.14150 -3.13991 0.00163 -0.00071 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000014 0.008915 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489903e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 26 26 11 12 11 15 5 21 20 7 8 27 28 9 29 30 10 31 32 11 33 34 35 36 37 16 17 15 18 19 15 26 38 39 22 40 23 41 24 42 25 43 22 23 24 25 44 45 46 47 48 49 50 1.4227 1.4224 1.2454 1.2667 1.311 1.4321 1.4279 1.5454 1.5489 1.1106 1.1101 1.5408 1.1055 1.1072 1.5456 1.1091 1.1082 1.5172 1.1083 1.1079 1.1068 1.1054 1.1049 1.422 1.4155 1.5054 1.4263 1.4217 1.5326 1.5377 1.1096 1.1096 1.4053 1.09 1.4039 1.0935 1.401 1.0952 1.407 1.0944 1.424 1.4217 1.4264 1.42 1.0941 1.0943 1.0938 1.0947 1.1046 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 4 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 35 35 36 1 1 2 1 1 16 15 15 18 15 15 15 26 26 38 3 3 13 12 12 22 12 12 23 13 13 24 13 13 25 5 5 22 4 4 24 16 16 20 17 17 20 18 18 21 19 19 21 14 14 14 48 48 49 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 21 20 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 2 9 9 16 17 17 18 19 19 26 38 39 38 39 39 13 14 14 22 40 40 23 41 41 24 42 42 25 43 43 22 23 23 24 25 25 20 44 44 20 45 45 21 46 46 21 47 47 48 49 50 49 50 50 125.6528 114.2922 114.6386 113.8084 109.4384 109.0069 109.0189 108.9114 106.3918 111.7961 110.4251 109.7373 109.0916 109.4541 106.1742 113.9295 109.146 108.7033 109.4546 108.9918 106.3372 113.1404 111.0573 111.0737 107.8909 107.9531 105.3565 110.8603 111.0487 111.751 107.741 107.7841 107.476 124.3614 108.5243 127.1144 125.7147 113.0462 121.2391 118.4057 122.6297 118.9646 113.2173 108.3994 108.3722 110.4978 110.4808 105.5543 120.2722 120.9498 118.778 118.7035 120.3113 120.9852 119.4744 118.9137 121.6118 121.0714 117.6445 121.2842 120.3262 120.4668 119.207 125.2388 115.2531 119.508 125.1815 115.0382 119.7802 120.7927 120.6098 118.5974 120.2823 121.2907 118.427 119.5675 121.7015 118.7309 120.2901 121.562 118.1479 110.5396 110.9473 110.915 108.6595 108.6774 106.9912 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 11 11 21 5 5 4 4 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 1 1 17 17 1 1 16 16 18 18 19 19 15 15 19 19 15 15 18 18 26 26 38 38 39 39 15 15 15 38 38 38 39 39 39 12 12 40 40 12 12 41 41 13 13 42 42 13 13 43 43 5 5 23 23 5 5 22 22 4 4 25 25 4 4 24 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 11 11 12 12 5 21 21 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 9 16 17 20 24 25 22 23 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 22 40 22 40 23 41 23 41 3 14 3 14 24 42 24 42 25 43 25 43 3 13 3 13 3 13 48 49 50 48 49 50 48 49 50 20 44 20 44 20 45 20 45 21 46 21 46 21 47 21 47 16 44 16 44 17 45 17 45 18 46 18 46 19 47 19 -0.3497 179.6567 0.1394 -179.7649 -179.7404 0.8483 -179.3112 0.5862 -179.5432 177.2141 -61.1303 55.5755 -60.5481 61.1076 177.8134 55.4336 177.0892 -66.2049 64.9751 -57.6934 -173.2814 -57.4937 179.8378 64.2498 -173.1915 64.14 -51.448 179.3535 -59.1443 57.7582 56.9325 178.4347 -64.6628 -58.8449 62.6573 179.5598 56.5658 176.3051 -63.6958 179.0653 -61.1954 58.8036 -65.0179 54.7214 174.7204 -178.2177 1.789 58.5145 -121.4788 -54.8839 125.1229 -179.8521 0.1074 0.0448 180.0043 179.8271 -0.1136 -0.082 -180.0226 0.3841 -179.572 -179.5627 0.4812 179.993 -0.0266 -0.0582 179.9222 179.9312 0.0041 -0.0153 -179.9424 -0.0598 179.896 122.9134 -57.1308 -122.9915 56.9643 -179.7739 59.6109 -59.1576 58.421 -62.1941 179.0374 -58.0167 -178.6318 62.5996 0.015 179.9327 -179.9442 -0.0265 0.0588 -179.9315 179.9978 0.0075 0.075 -179.9459 -179.9047 0.0744 0.0706 -179.9285 179.9987 -0.0004 179.8284 -0.0909 -0.0371 -179.9564 -179.879 0.1116 -0.0004 179.9902 179.8145 -0.1653 -0.0189 180.0013 -179.9034 0.0958 -0.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338580 0.000000 12.353542 12.406748 0.000000 6.127355 6.698069 6.379014 0.000000 5.584725 5.980668 6.811486 1.253679 0.000000 4.859977 4.403911 16.675336 10.676098 10.128086 0.000000 3.670766 2.916703 15.169695 9.244496 8.682405 1.531816 0.000000 6.153818 5.305548 17.502109 11.678185 11.150097 1.528939 2.526020 0.000000 2.355030 2.435292 14.404956 8.313856 7.722829 2.543429 1.528388 3.895484 0.000000 6.413135 5.566946 17.260272 11.513299 11.122122 2.520364 3.017611 1.520307 4.432125 0.000000 1.393397 1.223620 12.909658 6.893523 6.259942 3.899710 2.538105 5.063057 1.513877 5.387990 0.000000 1.396800 2.682766 10.963325 4.764146 4.187926 6.125154 4.807124 7.324073 3.636800 7.478576 2.325333 0.000000 10.276118 10.595135 2.351812 4.195021 4.771767 14.762093 13.288883 15.682849 12.425150 15.466257 10.960277 8.889994 0.000000 12.620090 13.107575 2.409204 6.554828 7.184484 17.220230 15.770678 18.187043 14.841060 17.964513 13.402662 11.246876 2.592121 0.000000 11.721961 11.993082 1.248192 5.649174 6.191402 16.191504 14.710558 17.092367 13.862037 16.863814 12.389995 10.333221 1.454153 1.539175 0.000000 2.417800 3.322970 10.220352 3.967368 3.693685 6.775309 5.403352 7.834234 4.470163 7.720681 3.171448 1.394855 8.137416 10.515502 9.587999 0.000000 2.417442 3.303900 10.459710 4.546363 3.693681 6.989005 5.699007 8.215602 4.469646 8.536238 3.171009 1.394885 8.435624 10.748221 9.842669 2.416058 0.000000 9.659335 9.757749 2.855509 3.700229 4.273682 13.937842 12.440156 14.766237 11.696416 14.484472 10.217152 8.287591 1.394826 3.815118 2.467480 7.441983 7.952569 0.000000 9.659409 10.243534 3.555216 3.700348 4.273819 14.319662 12.890586 15.344934 11.901669 15.204875 10.476693 8.287729 1.394946 2.995888 2.467584 7.635898 7.766954 2.415987 0.000000 4.186345 4.724847 8.193709 2.173908 1.398381 8.772122 7.350169 9.839610 6.343584 9.857323 4.899484 2.789545 6.136481 8.527624 7.568818 2.415954 2.415825 5.585595 5.585964 0.000000 7.511458 7.969992 4.999272 1.405343 2.179984 12.036591 10.586358 13.006448 9.683154 12.820507 8.241589 6.135849 2.789678 5.186732 4.243831 5.360030 5.801934 2.415959 2.415852 3.440480 0.000000 3.692306 4.313463 8.827566 2.598835 2.418963 8.100727 6.682441 9.108455 5.787067 8.957032 4.399691 2.415872 6.747513 9.148156 8.196620 1.394813 2.789741 6.053079 6.290025 1.394943 3.977873 0.000000 3.691979 4.298775 9.103759 3.418198 2.419110 8.280212 6.923631 9.438417 5.786587 9.668809 4.399315 2.415821 7.104431 9.414844 8.493242 2.789750 1.394685 6.670973 6.448597 1.394855 4.555993 2.416066 0.000000 8.289406 8.416991 4.229058 2.424844 3.042306 12.559594 11.067778 13.403345 10.319670 13.129350 8.848062 6.927650 2.415908 4.964523 3.746492 6.053016 6.670436 1.394856 2.789634 4.276571 1.394824 4.667632 5.444632 0.000000 8.289624 8.975727 4.729658 2.425237 3.042617 12.982127 11.571862 14.038445 10.551855 13.920180 9.146646 6.927947 2.415960 4.366504 3.746498 6.290055 6.448121 2.789736 1.394724 4.277181 1.394871 4.971220 5.169865 2.415949 0.000000 14.003772 14.427036 2.849577 7.893376 8.571878 18.538095 17.077153 19.457220 16.199787 19.169914 14.756113 12.632673 3.847617 1.520654 2.559760 11.835275 12.184827 4.847771 4.465701 9.916207 6.517045 10.461637 10.855623 6.110198 5.811676 0.000000 4.912897 4.930910 16.930823 10.789347 10.334733 1.096525 2.166515 2.164671 2.786716 2.769337 4.211857 6.242018 14.937642 17.342337 16.381166 6.829359 7.206194 14.154943 14.438009 8.958278 12.175495 8.202725 8.518934 12.763889 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13.437417 13.600078 19.462769 0.000000 5.031457 4.848809 17.655223 11.338807 10.650044 1.110074 2.176667 2.178497 2.755008 3.531911 4.183129 6.427899 15.579619 17.973452 17.077344 7.222597 7.228963 14.832625 14.985112 9.230754 12.747707 8.601876 8.608205 13.434160 13.595176 19.464091 1.778062 0.000000 4.066470 2.827434 16.173112 9.719477 9.268396 2.191524 1.105508 2.863416 2.170376 2.873658 2.773175 5.221810 13.965133 16.216300 15.465748 5.563479 6.384101 13.395285 13.210139 7.867194 11.144530 6.943048 7.613969 12.023964 11.808277 17.735449 2.532834 3.098917 0.000000 4.100729 2.838720 16.236840 9.767215 9.320024 2.183995 1.107222 2.810556 2.176334 3.513378 2.794344 5.262677 14.020564 16.267195 15.523149 5.602001 6.430150 13.456253 13.257730 7.915865 11.195736 6.986107 7.663810 12.083483 11.853102 17.788983 3.098920 2.550929 1.769187 0.000000 6.503828 5.349710 18.817180 12.343675 11.886085 2.180857 2.819081 1.109141 4.232116 2.182002 5.262534 7.765982 16.597969 18.827199 18.100577 8.168216 8.852285 16.033483 15.817352 10.474129 13.773367 9.557686 10.145951 14.657463 14.412128 20.352724 3.094235 2.530771 3.192551 2.583058 0.000000 7.110349 6.394381 19.706201 13.288944 12.705264 2.174392 3.527023 1.108192 4.723608 2.175298 6.038537 8.479795 17.557381 19.875835 19.062357 9.095350 9.406434 16.892424 16.865512 11.277510 14.716707 10.500414 10.769968 15.498230 15.461096 21.388552 2.526290 2.440593 3.883868 3.787015 1.774760 0.000000 2.603978 3.162409 15.136940 8.892710 8.146605 2.814395 2.197667 4.250731 1.108349 5.201793 2.136240 3.970403 13.099373 15.531602 14.589919 4.901153 4.719308 12.315157 12.567361 6.739791 10.281973 6.224309 6.084954 10.917885 11.194556 17.005656 3.166556 2.553681 3.100725 2.548292 4.423666 4.865449 0.000000 2.575716 3.180417 15.095123 8.868995 8.114313 2.803591 2.197568 4.271877 1.107945 4.785081 2.136756 3.943306 13.068023 15.507223 14.556636 4.887312 4.678607 12.274989 12.546502 6.709697 10.254518 6.205720 6.045439 10.878419 11.176696 16.978239 2.594109 3.079504 2.555274 3.105490 4.794271 4.921824 1.762493 0.000000 6.914399 5.953098 19.102754 12.715972 12.224036 2.838156 3.538619 2.198247 4.749533 1.106786 5.786763 8.161436 16.927099 19.173574 18.418534 8.616196 9.170522 16.331555 16.186327 10.830871 14.125902 9.975473 10.455733 14.963085 14.795925 20.684728 2.609987 3.815498 3.132104 4.143510 3.107824 2.558141 5.407204 4.667942 0.000000 7.889398 6.558052 20.010092 13.540133 13.150928 3.548666 4.197231 2.199565 5.663373 1.105370 6.609488 9.106030 17.762142 19.926810 19.257003 9.407601 10.231779 17.253548 16.929134 11.755673 14.961679 10.774398 11.497369 15.892952 15.531082 21.455797 3.814282 4.358859 3.898401 4.361415 2.542417 2.493734 6.207384 5.882816 1.786729 0.000000 6.385981 4.898287 18.272777 11.811893 11.462493 2.905774 2.918818 2.208072 4.354379 1.104923 5.065206 7.512694 16.015539 18.165090 17.506661 7.720329 8.699540 15.531559 15.172429 10.084676 13.227264 9.065979 9.909132 14.181432 13.777719 19.693090 3.236610 3.924596 2.320570 3.142329 2.537397 3.107327 5.095985 4.634160 1.786858 1.782205 0.000000 12.912770 13.258133 3.155057 6.544296 7.522358 17.556399 16.098740 18.629112 15.121559 18.659930 13.659109 11.504595 2.853290 1.109614 2.157250 10.586969 11.206866 4.197232 2.909330 8.805939 5.243853 9.205801 9.911486 5.219496 4.248875 2.188777 17.719161 17.806320 15.892254 16.037031 18.575021 19.623275 15.409968 15.289127 18.793445 19.549296 17.776045 0.000000 12.912646 13.268783 3.155129 6.543227 7.515657 17.570978 16.113414 18.644972 15.126476 18.797255 13.664887 11.503664 2.851651 1.109578 2.156869 10.592079 11.198871 4.192001 2.912817 8.801812 5.241756 9.210185 9.901282 5.214400 4.250837 2.188533 17.821217 17.731579 16.007964 15.957374 18.506986 19.627885 15.309144 15.390769 19.013303 19.679932 17.931172 1.767118 0.000000 2.810595 2.220163 11.384010 4.887033 4.702329 6.593746 5.091576 7.602555 4.335361 7.784501 2.820028 2.185120 9.106485 11.309905 10.605149 1.090006 3.457104 8.660218 8.296795 3.452652 6.306980 2.177170 3.933691 7.334224 6.889934 12.835488 6.927478 6.916806 4.975000 5.005477 7.545228 8.603585 4.814699 4.814106 8.054193 8.708382 6.995514 11.044258 11.054607 0.000000 2.525618 4.803471 11.280393 5.724907 4.591373 7.012901 6.110780 8.504515 4.591665 9.104373 3.945384 2.167024 9.527363 12.111216 10.946290 3.451533 1.093460 8.495559 9.344557 3.452289 6.896617 3.924143 2.185415 7.131370 8.119279 13.480545 6.937263 6.904626 6.459074 6.503935 8.775679 9.149550 4.459803 4.410518 9.044898 10.190907 8.766151 12.089625 12.078173 4.343932 0.000000 10.471641 11.581304 2.455843 4.708240 4.896895 15.404826 14.123254 16.713334 12.851979 17.010502 11.572231 9.089024 2.164142 4.199023 2.674186 8.678385 8.300854 1.095204 3.432503 6.312081 3.447546 7.340790 6.897020 2.180785 3.917765 5.101233 15.456240 15.456628 14.142682 14.208551 16.776463 17.568704 12.922283 12.874982 17.044434 18.023521 16.318996 4.630088 4.623425 9.508779 8.916733 0.000000 10.874471 11.091703 4.063097 4.569207 5.705430 15.437392 13.959618 16.474970 13.029927 16.551904 11.546136 9.480695 2.190150 2.648121 2.807178 8.476495 9.322081 3.451970 1.094394 6.875309 3.437953 7.113706 8.100797 3.932575 2.163321 4.161934 15.673402 15.670814 13.787107 13.830247 16.364482 17.477932 13.302516 13.287705 16.753069 17.425679 15.665270 2.361006 2.371663 8.875329 10.274451 4.341197 0.000000 4.694806 4.742730 8.933952 2.502422 2.779151 9.066984 7.590038 10.121551 6.692134 10.277353 5.190901 3.433493 6.615715 8.786383 8.106517 2.176581 3.924917 6.283605 5.773287 2.171648 3.867311 1.094067 3.441186 5.034424 4.366467 10.312288 9.336552 9.330546 7.464996 7.505739 10.057239 11.111707 7.045801 7.033147 10.499633 11.195768 9.459100 8.536073 8.546711 2.523527 5.018096 7.209523 6.371411 0.000000 4.549463 6.385754 8.780153 3.875464 2.572913 9.395727 8.325368 10.833349 6.880395 11.325945 5.894679 3.438076 7.161853 9.773052 8.525561 3.937759 2.182790 6.033948 7.175820 2.167929 4.748494 3.440617 1.094340 4.714083 6.103853 11.081614 9.364500 9.342538 8.541300 8.593412 11.027115 11.558923 6.829642 6.784575 11.294400 12.399411 10.848334 9.827819 9.811599 5.027751 2.545473 6.389061 8.186208 4.329308 0.000000 7.947523 9.181119 4.897700 2.785363 2.501202 12.886655 11.634465 14.218931 10.332352 14.557055 9.087581 6.581236 3.462214 6.053389 4.701953 6.290476 5.756498 2.183977 3.931753 3.857658 2.175075 5.029281 4.352755 1.093803 3.444631 7.265089 12.930694 12.927150 11.691395 11.755160 14.308126 15.054236 10.393678 10.346265 14.584858 15.585499 13.907564 6.236661 6.230030 7.202485 6.388611 2.544512 5.026006 5.126159 3.883285 0.000000 8.498537 8.587718 5.844002 2.564196 3.866237 12.955661 11.466229 13.969289 10.582038 14.050055 9.084429 7.139096 3.455919 5.075131 4.752611 6.039391 7.172430 3.917289 2.188657 4.745325 2.163682 4.721534 6.101184 3.442355 1.094688 6.611763 13.218341 13.211936 11.290030 11.327135 13.854983 14.978948 10.891071 10.882993 14.273765 14.922209 13.166588 4.774024 4.778552 6.376017 8.197139 5.012213 2.514074 3.894123 6.437481 4.329318 0.000000 15.222291 15.597836 3.903379 8.814415 9.738362 19.903418 18.445829 20.980171 17.453679 21.062350 15.993418 13.806001 4.788004 2.185549 3.516514 12.911959 13.448971 6.018776 5.122702 11.067020 7.461664 11.521413 12.119551 7.242842 6.516573 1.104619 20.101932 20.102167 18.285454 18.334227 20.879991 21.969906 17.677336 17.655989 21.230776 21.944260 20.178964 2.525470 2.522636 13.378010 14.296651 6.134843 4.531180 10.859898 11.949586 8.190848 7.043505 0.000000 14.810052 15.410265 2.770090 8.459399 9.217570 19.598254 18.188189 20.754150 17.104840 20.844474 15.690186 13.390954 4.259145 2.189711 2.830228 12.628508 12.890318 5.232190 4.993195 10.601077 7.052027 11.227734 11.522531 6.558148 6.370085 1.103288 19.706788 19.789028 18.034240 18.177470 20.741505 21.710819 17.324609 17.202752 20.928363 21.774009 20.005127 2.555081 3.109285 13.203682 13.660849 5.114315 4.729982 10.692393 11.229087 7.385089 7.095836 1.793674 0.000000 14.807364 15.417823 2.764243 8.456253 9.209059 19.609239 18.199300 20.766639 17.106887 20.966414 15.693110 13.387562 4.255036 2.189281 2.826225 12.630774 12.880152 5.223819 4.993947 10.594841 7.047929 11.229271 11.510373 6.550369 6.369996 1.103261 19.796617 19.719228 18.134955 18.105284 20.678774 21.713043 17.232127 17.290926 21.125021 21.890452 20.142281 3.109210 2.556941 13.210795 13.647168 5.103065 4.735431 10.699385 11.210975 7.375248 7.098310 1.793853 1.773649 0.000000 1.0853477 0.0375894 0.0364946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 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 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= 20910 NPrTT= 106648 LenC2= 13150 LenP2D= 40574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.67390571789 -1147.02368388509 0.650221832805 -1145.96620206444 1.057481820649 -1148.05444638518 -2.088244320747 -1148.17133712323 -0.116890738048 -1148.21652551677 -0.045188393541 -1148.23050058214 -0.013975065363 -1148.23252576004 -0.002025177909 -1148.23270479853 -0.000179038490 -1148.23272849266 -0.000023694123 -1148.23273728151 -0.000008788856 -1148.23279444184 -0.000057160328 -1148.23277916167 0.000015280172 -1148.23280293312 -0.000023771450 -1148.23280367350 -0.000000740384 -1148.23280451092 -0.000000837420 -1148.23280462800 -0.000000117076 -1148.23280463091 -0.000000002913 -1148.23280463125 -0.000000000336 -1148.23280463130 -0.000000000048 -1148.23280463 20 1.144305346570e+03 -6.660067450295e+03 2.375223901474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 1.41083230e+00 1.04938092e+00 -1.19388572e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001344181 0.003159458 -0.005259123 -0.018695483 -0.017350504 0.018678451 -0.008596439 -0.021115620 0.018194983 -0.029403187 -0.015099852 -0.037155801 0.020237669 0.024666310 0.040366017 -0.004172986 -0.001848034 0.006406080 -0.002414600 0.003881535 0.004007448 0.002364276 0.004768305 -0.005403807 -0.000692704 -0.005094785 -0.004982459 0.004783136 -0.010515781 0.001130590 0.045477245 0.010702175 -0.010562820 -0.021167299 0.004943255 -0.001190927 -0.003714135 0.003828012 -0.003941435 0.010239251 -0.003510379 -0.004958716 -0.024541205 0.008207801 -0.005793327 0.001613748 -0.006414381 -0.007659257 0.004308696 0.010006429 0.005343045 0.009243507 -0.011474778 0.003650522 0.006386044 0.010829466 -0.006974865 0.016734939 0.000440914 0.003233012 -0.017002009 -0.006269765 -0.005352376 0.016579391 -0.011533691 -0.013708692 -0.000007282 0.006758737 0.011528054 -0.000152984 -0.014147446 0.002168676 -0.002481592 0.013863058 -0.004636187 -0.005135446 -0.003309534 0.005851855 0.001775955 0.001983746 -0.007710111 0.000950739 0.007765088 0.003884899 -0.000308748 -0.005762132 -0.003445072 -0.000966006 -0.002491554 0.005770992 -0.000523173 -0.000726873 0.007537158 0.007758815 0.001480736 0.000147547 0.003139076 0.007195277 0.003090987 -0.000902250 0.006373166 -0.003880245 -0.000877425 0.001813073 -0.007095793 0.003895662 -0.006653446 -0.001200591 -0.006199256 -0.002464220 0.000299390 -0.000499872 0.008915260 0.002622346 0.004826334 0.006115655 -0.004420308 0.004541631 -0.002895734 -0.003053132 0.004169241 0.003459006 0.002012702 -0.005446773 -0.002613767 0.002825705 -0.005026197 0.002828963 -0.000482613 -0.007013917 -0.000868185 0.000413973 -0.004580958 0.001457148 0.003349160 0.005076075 -0.003101877 0.000178659 0.004227118 0.004179920 -0.001451457 -0.004126008 0.003647631 -0.004103788 -0.002343996 -0.002502014 0.004443869 0.000007564 -0.005505775 -0.002713221 0.045477245 0.009946917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1148.28035379827 -1148.28081495159 -0.000461153321 -1148.28081701339 -0.000002061806 -1148.28088100627 -0.000063992875 -1148.28088411200 -0.000003105736 -1148.28088201243 0.000002099578 -1148.28088747076 -0.000005458339 -1148.28088767858 -0.000000207815 -1148.28088768389 -0.000000005310 -1148.28088768423 -0.000000000339 -1148.28088768429 -0.000000000063 -1148.28088768432 -0.000000000031 -1148.28088768 12 1.142589643731e+03 -6.549482764982e+03 2.321153992491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 V V V V V V V V V -18.831852 -18.782946 -18.755239 -14.047751 -14.045236 -10.051020 -9.992449 -9.990028 -9.950307 -9.947547 -9.929900 -9.926924 -9.926905 -9.926101 -9.925242 -9.923729 -9.923381 -9.922976 -9.919301 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0.157772 0.157831 0.162248 0.163511 0.166662 0.170247 0.178254 0.182490 0.187064 0.188701 0.191095 0.191162 0.195013 0.195909 0.200626 0.210189 0.210959 0.216974 0.221902 0.226834 0.233896 0.241520 0.244735 0.248172 0.259435 0.261985 0.264419 0.272038 0.272387 0.275672 0.281079 0.284088 0.294660 0.299059 0.301235 0.304873 0.307822 0.314669 0.315670 0.317585 0.319454 0.322671 0.324500 0.327454 0.332842 0.338091 0.342487 0.343720 0.348399 0.355982 0.362193 0.366717 0.367775 0.371952 0.373457 0.384097 0.389812 0.393859 0.395782 0.400718 0.404417 0.408972 0.411724 0.417345 0.417961 0.420981 0.426453 0.430498 0.446730 0.449501 0.451608 0.460447 0.462123 0.465731 0.471077 0.474393 0.479025 0.483752 0.495511 0.497210 0.509910 0.517557 0.533875 0.567441 0.580255 0.590563 0.596934 0.598974 0.603236 0.613228 0.623201 0.624182 0.632798 0.637528 0.650034 0.656489 0.679803 0.689458 0.706464 0.718066 0.720438 0.747644 0.751628 0.776740 0.796745 0.809404 0.818570 0.842678 0.861111 0.881106 0.885740 0.889306 0.896877 0.901896 0.918660 0.924866 0.931276 0.938791 0.949047 0.952302 0.966473 0.979416 0.991507 0.993207 1.007168 1.016920 1.033431 1.040464 1.044168 1.046819 1.070314 1.077687 1.081930 1.086489 1.090511 1.102016 1.108823 1.118518 1.133670 1.135272 1.139150 1.154583 1.173347 1.199101 1.208295 1.234317 1.262056 1.277986 1.298211 1.314710 1.323965 1.388117 1.398373 1.441687 1.465271 1.470135 1.484342 1.539899 1.651789 1.663664 1.736199 22.263309 22.285943 22.389462 22.499193 22.507764 22.526465 22.555486 22.561252 22.566966 22.575028 22.594071 22.609839 22.634024 22.655657 22.661701 22.665568 22.668448 22.696917 22.714648 22.756803 22.767332 31.475036 31.586498 41.493938 41.524790 41.541254 29.114807 29.116536 29.117115 22.045391 22.045350 15.957461 15.957346 15.956076 15.954667 15.954551 15.953605 15.954399 15.954319 15.954315 15.955577 15.954436 15.953974 15.953981 15.954148 15.954125 15.956215 15.958049 15.958493 15.959056 15.957323 15.957904 2.515406 2.806334 2.572870 2.132922 1.586329 1.565348 1.632439 1.532400 1.545722 1.487689 1.616646 1.620974 1.620550 1.686417 1.613350 1.640783 1.562416 1.469112 1.490448 1.552456 1.685269 1.399234 1.240466 1.343326 1.626530 1.598223 1.594823 1.125231 1.425254 1.610104 0.947618 1.510648 1.292370 1.335682 1.273981 1.277636 1.242291 1.208623 1.207879 1.571838 1.197872 1.830532 1.133591 1.208777 1.722902 1.731183 1.395178 1.330652 1.343165 1.369530 1.482937 1.390249 1.797599 1.611095 1.216335 1.528120 1.281261 1.651665 1.323958 1.082404 1.233724 1.486769 1.187556 2.440895 1.150116 1.580903 2.321105 1.987894 1.779704 1.866394 2.105100 1.460289 1.431835 1.883197 1.882209 2.432842 1.168428 1.231505 1.107132 1.033624 1.829224 1.054182 1.625284 1.857755 1.183481 1.008348 1.177624 1.428459 1.266361 1.500798 1.196495 1.655687 1.305182 1.262733 1.505434 1.136584 1.657908 1.242135 1.678087 1.438521 1.368965 1.192551 1.358572 1.448879 1.387678 1.189804 1.073368 1.217027 1.248079 1.217527 1.161808 1.508273 1.243095 1.540137 1.761059 1.640088 1.830378 1.294998 1.605989 1.870295 1.283567 1.479000 1.392178 1.734419 1.266429 1.450174 1.708704 1.475612 1.462122 1.446845 1.476818 1.364185 1.302837 1.297132 1.369589 1.312702 1.578349 1.728031 1.472838 1.931478 1.350642 1.934861 1.519160 1.764513 1.726150 1.828584 1.470741 1.982104 1.474595 1.908995 1.707135 1.922157 1.888605 2.006119 1.599443 1.658572 2.286090 2.001545 2.229337 1.612900 2.072546 2.477004 2.214776 2.272545 2.135565 2.439475 1.811784 1.471268 2.059529 1.872423 1.904966 2.167355 2.274843 1.952946 2.547925 2.780509 2.386542 2.336336 2.026821 2.360168 2.454676 2.564260 1.999550 3.129595 3.012950 2.528909 1.992456 2.094263 2.596695 2.436649 2.192785 2.188425 2.169141 2.109274 2.200016 2.623039 2.108398 2.114213 2.632906 2.447173 2.649402 2.421420 2.511777 2.762302 2.855060 2.831268 2.703261 3.001797 2.925671 2.870653 2.875516 2.936670 2.979301 2.902899 2.872669 2.999525 2.904951 2.956160 2.824018 2.884243 2.933201 2.600179 3.052790 2.969751 2.903331 2.460627 2.585986 2.539963 2.634365 2.746802 2.791668 2.665044 2.611747 2.729572 2.957219 2.698250 2.810843 2.666656 2.666700 2.633258 2.845645 2.801767 2.661456 2.683800 2.666200 2.747086 2.927886 2.785191 2.949447 3.031687 3.383461 3.596045 4.153234 5.006648 5.138441 5.290978 57.410247 57.413174 57.405795 57.414421 57.413704 57.410846 57.407168 57.407824 57.409861 57.407541 57.400476 57.393881 57.395140 57.382441 57.382728 57.370240 57.386949 57.397947 57.398902 57.383058 57.381593 80.093418 80.040954 105.850078 105.840422 105.844678 1.142589643731D+03 PT18179.400S 2017-07-22T01:46:01.000+02:00 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.272247 -0.179540 -0.211265 -0.100895 -0.053515 -0.370520 -0.376897 -0.380926 -0.521859 -0.704690 0.183224 0.390728 0.364878 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85933 0.94658 0.89660 1.00598 1.21704 1.21419 0.18641 0.42181 0.40442 1.13253 0.85914 0.97822 0.85687 1.30493 1.03200 1.04125 0.41327 0.31533 0.27566 1.13255 0.85914 0.97694 0.86829 1.29257 1.01407 1.05524 0.40471 0.31042 0.30666 1.15995 0.82997 0.90190 0.85685 0.95378 0.92131 0.96474 0.10620 0.23262 0.18655 1.15996 0.82996 0.90295 0.85331 0.95919 0.91500 0.96398 0.10344 0.23145 0.18526 1.17431 0.81425 0.72377 0.62127 0.85448 0.89984 0.89553 0.05290 0.16208 0.14935 1.17428 0.81428 0.72377 0.61509 0.85173 0.91042 0.90134 0.04111 0.17890 0.15646 1.17431 0.81428 0.72391 0.62168 0.88918 0.89987 0.85839 0.14486 0.17407 0.07113 1.17424 0.81414 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0.87473 0.01190 0.09239 0.03210 1.17438 0.81402 0.75408 0.56596 0.92667 0.81552 0.86648 0.02162 0.17742 0.16454 1.17442 0.81404 0.75792 0.54906 0.92535 0.81702 0.86084 0.05054 0.19552 0.17031 1.17437 0.81403 0.75262 0.55997 0.93148 0.82278 0.86020 0.02867 0.18301 0.17595 1.17440 0.81399 0.75444 0.56267 0.92873 0.82356 0.85554 0.07665 0.19942 0.17912 1.17423 0.81436 0.72349 0.69578 0.84955 0.92980 0.92961 0.13079 0.22060 0.21597 0.51305 0.30081 0.51440 0.29146 0.51344 0.26046 0.51189 0.27504 0.51343 0.28982 0.51485 0.28134 0.50520 0.24481 0.50526 0.24379 0.51048 0.28201 0.51110 0.27188 0.51238 0.26550 0.50786 0.25994 0.50783 0.25959 0.50572 0.19007 0.51100 0.22636 0.50882 0.21244 0.51744 0.23469 0.50859 0.21322 0.51124 0.23075 0.50921 0.21274 0.51155 0.23536 0.51077 0.27948 0.50876 0.26014 0.50874 0.25996 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284685 -0.209212 -0.220587 -0.113863 -0.104498 -0.347788 -0.367370 -0.371684 -0.513669 -0.690969 0.208317 0.358488 0.302496 -0.482543 0.129046 -0.288944 -0.382011 -0.332668 -0.332172 0.155830 0.174672 -0.280693 -0.315012 -0.303088 -0.368510 -0.684188 0.186136 0.194145 0.226097 0.213067 0.196751 0.203809 0.249984 0.250951 0.207507 0.217022 0.222119 0.232199 0.232578 0.304209 0.262638 0.278734 0.247864 0.278192 0.258018 0.278049 0.253089 0.209747 0.231096 0.231303 0.00000 1.60127075e+00 -3.46695419e-01 -2.37723709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0700 -0.8812 -0.6042 4.2079 -143.1368 -154.8474 -150.5193 19.0365 24.8083 3.1719 6.3644 -5.3462 -1.0182 19.0365 24.8083 3.1719 362.3392 21.9004 -12.3326 -1.7706 -121.3147 -118.7395 -21.7602 12.7992 -1.8844 -9.9925 -35723.8166 -685.4097 -1011.4764 2017.0182 1475.2565 891.2770 -241.9443 62.1947 -216.5358 -6216.3980 -6165.4033 -259.5611 -161.4232 36.5442 313.8949 0 -1148.2808877 6.823E-9 1.864E-5 4.7317642,-3.9747706,-0.7569936,14.1531909,18.4443708,2.3582242 C01 [X(C21H24N2O3)] 1.6012708 -0.3466954 -0.2377237 @ -0.000045640 0.000053407 0.000032454 -0.000022270 0.000023921 0.000032198 0.000012135 -0.000008026 -0.000009200 -0.000043501 -0.000040203 -0.000041432 0.000041263 0.000002531 0.000017304 -0.000016007 0.000005677 -0.000002870 0.000013190 -0.000007465 0.000020501 -0.000001132 -0.000002407 -0.000007496 -0.000001255 0.000016142 0.000003485 0.000010632 -0.000002574 0.000012367 0.000021315 -0.000074317 -0.000082144 0.000009977 -0.000023748 0.000033851 0.000036722 -0.000005993 -0.000020463 0.000008932 -0.000003371 -0.000006184 -0.000029867 0.000015071 0.000009412 0.000032505 0.000008593 0.000034879 -0.000003730 0.000001301 -0.000015759 0.000021743 0.000017625 0.000008061 -0.000027228 0.000000609 -0.000004424 -0.000041100 0.000013163 0.000025674 0.000049715 0.000019948 -0.000010391 0.000005820 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-0.000002234 0.000000173 0.000002199 0.000005126 -0.000000933 -0.000005159 -0.000001581 328.2362999999998 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000144767 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1382.inp" -scrdir="/scratch/" chk=000144767-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 000144767 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000272 0.000045 0.076735 0.024384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.602416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.4582005849 308 720 308 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 328.2362999999998 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361225 0.000000 12.665544 13.544425 0.000000 6.409492 7.049657 6.499123 0.000000 5.653243 6.699281 7.014019 1.310959 0.000000 4.941555 4.436351 17.559685 11.173146 10.552089 0.000000 3.778517 2.905527 16.214603 9.773079 9.237034 1.545382 0.000000 6.316052 5.383726 18.804996 12.353191 11.828972 1.548890 2.592254 0.000000 2.386952 2.476577 15.020862 8.676128 8.008389 2.555497 1.540813 3.953164 0.000000 6.830266 5.620895 19.032178 12.576165 12.141098 2.594252 3.184831 1.545637 4.606690 0.000000 1.422703 1.245447 13.671780 7.256416 6.685891 3.918880 2.552134 5.143368 1.517202 5.583983 0.000000 1.422391 2.957483 11.255592 4.991723 4.241710 6.318762 5.061235 7.639791 3.768872 8.064958 2.531071 0.000000 10.618709 11.298555 2.406961 4.269216 5.016023 15.436212 14.041986 16.621189 12.925972 16.810406 11.522364 9.196523 0.000000 13.066560 13.528675 2.439314 6.657518 7.555126 17.790353 16.350277 18.902084 15.320380 19.020209 13.874194 11.647311 2.614728 0.000000 12.111370 12.800933 1.266690 5.774610 6.487467 16.939583 15.547294 18.126489 14.426275 18.308065 13.026721 10.689849 1.505443 1.532620 0.000000 2.531148 2.903118 10.669526 4.199378 3.799707 6.997167 5.575408 8.153928 4.553470 8.428718 3.081738 1.422000 8.468017 10.793588 9.973440 0.000000 2.367113 4.339888 10.594538 4.753812 3.710810 7.238208 6.142771 8.658537 4.707201 9.162270 3.730537 1.415503 8.715874 11.265930 10.169143 2.472549 0.000000 9.839789 10.784475 2.827095 3.790532 4.190908 14.741546 13.411141 16.003114 12.199071 16.261814 10.863725 8.431935 1.426337 3.909741 2.518681 7.891966 7.777455 0.000000 10.108708 10.515338 3.704245 3.714419 4.754155 14.786934 13.340054 15.889161 12.331021 16.018343 10.873675 8.696840 1.421706 3.013425 2.568216 7.791943 8.429037 2.453511 0.000000 4.233575 5.328698 8.439667 2.306158 1.427918 9.124349 7.813659 10.404976 6.581569 10.739417 5.261977 2.817308 6.397973 8.892665 7.883881 2.459939 2.450530 5.618183 6.002796 0.000000 7.796803 8.479416 5.078391 1.432134 2.305291 12.595705 11.202890 13.784355 10.089040 13.999232 8.681366 6.374795 2.841052 5.286674 4.345714 5.630678 6.000237 2.443272 2.451835 3.606099 0.000000 3.777406 4.267801 9.279243 2.796227 2.532390 8.397791 6.980550 9.557751 5.932717 9.804382 4.479842 2.432359 7.063708 9.395037 8.569093 1.405276 2.831106 6.518559 6.399045 1.423965 4.228203 0.000000 3.674054 5.346731 9.196711 3.577530 2.406687 8.599459 7.440295 9.989930 6.052714 10.438700 4.948690 2.435225 7.361097 9.934143 8.798156 2.843761 1.403941 6.384439 7.160716 1.421658 4.711616 2.458250 0.000000 8.439275 9.427529 4.228041 2.537631 2.793496 13.345051 12.023706 14.615960 10.800681 14.893486 9.474260 7.032753 2.461685 5.075965 3.818756 6.527556 6.386524 1.400999 2.838226 4.221355 1.426391 5.172479 4.999367 0.000000 8.743675 9.108426 4.860593 2.406018 3.574209 13.387417 11.935886 14.482827 10.941725 14.618375 9.477006 7.340106 2.453726 4.420352 3.850719 6.395819 7.159461 2.823043 1.406963 4.712033 1.420039 5.009397 5.952779 2.462348 0.000000 14.536664 15.052816 2.809332 8.136873 8.969702 19.294000 17.863497 20.421393 16.811434 20.544263 15.376196 13.114990 3.958222 1.537705 2.563510 12.298614 12.673473 5.081318 4.540352 10.336373 6.740569 10.896581 11.318448 6.368944 5.946416 0.000000 5.063272 4.865517 17.652342 11.346845 10.661162 1.110591 2.182649 2.180281 2.802819 2.818546 4.211720 6.451277 15.580654 17.973651 17.076541 7.236887 7.255122 14.833733 14.987907 9.244871 12.753106 8.612792 8.628883 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3.236610 3.924596 2.320570 3.142329 2.537396 3.107327 5.095984 4.634160 1.786858 1.782205 0.000000 12.912770 13.258132 3.155056 6.544295 7.522357 17.556398 16.098740 18.629112 15.121559 18.659930 13.659109 11.504595 2.853290 1.109614 2.157250 10.586969 11.206867 4.197231 2.909330 8.805938 5.243853 9.205801 9.911486 5.219495 4.248875 2.188778 17.719160 17.806319 15.892253 16.037031 18.575021 19.623275 15.409967 15.289128 18.793445 19.549296 17.776045 0.000000 12.912647 13.268783 3.155129 6.543227 7.515658 17.570978 16.113415 18.644972 15.126477 18.797256 13.664886 11.503664 2.851652 1.109578 2.156869 10.592080 11.198872 4.192002 2.912817 8.801812 5.241757 9.210186 9.901282 5.214400 4.250837 2.188533 17.821218 17.731579 16.007964 15.957375 18.506986 19.627885 15.309144 15.390770 19.013303 19.679933 17.931172 1.767118 0.000000 2.810595 2.220162 11.384010 4.887034 4.702329 6.593746 5.091576 7.602555 4.335362 7.784501 2.820028 2.185120 9.106485 11.309906 10.605149 1.090007 3.457105 8.660219 8.296794 3.452653 6.306980 2.177170 3.933691 7.334224 6.889934 12.835489 6.927478 6.916805 4.975000 5.005477 7.545227 8.603585 4.814698 4.814107 8.054193 8.708382 6.995514 11.044258 11.054607 0.000000 2.525618 4.803471 11.280393 5.724906 4.591373 7.012901 6.110780 8.504515 4.591665 9.104374 3.945383 2.167024 9.527363 12.111216 10.946290 3.451533 1.093459 8.495560 9.344556 3.452289 6.896617 3.924142 2.185415 7.131370 8.119279 13.480545 6.937263 6.904625 6.459074 6.503935 8.775679 9.149549 4.459803 4.410518 9.044898 10.190906 8.766151 12.089624 12.078173 4.343932 0.000000 10.471641 11.581303 2.455844 4.708240 4.896895 15.404826 14.123254 16.713333 12.851979 17.010502 11.572230 9.089024 2.164142 4.199023 2.674186 8.678384 8.300854 1.095203 3.432503 6.312080 3.447545 7.340790 6.897020 2.180784 3.917764 5.101233 15.456239 15.456627 14.142682 14.208551 16.776463 17.568703 12.922283 12.874982 17.044433 18.023520 16.318995 4.630087 4.623425 9.508779 8.916733 0.000000 10.874472 11.091703 4.063097 4.569208 5.705430 15.437392 13.959619 16.474970 13.029928 16.551904 11.546136 9.480695 2.190149 2.648121 2.807177 8.476496 9.322082 3.451970 1.094394 6.875309 3.437953 7.113706 8.100798 3.932575 2.163321 4.161934 15.673402 15.670814 13.787107 13.830248 16.364483 17.477932 13.302516 13.287705 16.753069 17.425679 15.665271 2.361005 2.371663 8.875329 10.274451 4.341196 0.000000 4.694806 4.742730 8.933953 2.502423 2.779152 9.066983 7.590038 10.121551 6.692134 10.277353 5.190901 3.433493 6.615715 8.786383 8.106517 2.176581 3.924918 6.283606 5.773287 2.171648 3.867311 1.094067 3.441186 5.034425 4.366468 10.312288 9.336552 9.330546 7.464996 7.505738 10.057238 11.111707 7.045801 7.033147 10.499633 11.195768 9.459100 8.536074 8.546712 2.523527 5.018096 7.209523 6.371411 0.000000 4.549463 6.385754 8.780154 3.875464 2.572913 9.395726 8.325368 10.833349 6.880395 11.325946 5.894678 3.438076 7.161852 9.773052 8.525561 3.937759 2.182790 6.033948 7.175821 2.167929 4.748494 3.440617 1.094341 4.714083 6.103854 11.081615 9.364500 9.342537 8.541300 8.593412 11.027115 11.558923 6.829642 6.784575 11.294400 12.399411 10.848334 9.827819 9.811600 5.027752 2.545472 6.389061 8.186209 4.329308 0.000000 7.947522 9.181119 4.897700 2.785362 2.501201 12.886654 11.634464 14.218930 10.332352 14.557055 9.087580 6.581236 3.462213 6.053390 4.701953 6.290475 5.756498 2.183977 3.931753 3.857657 2.175075 5.029280 4.352755 1.093803 3.444631 7.265090 12.930694 12.927149 11.691394 11.755159 14.308126 15.054235 10.393678 10.346265 14.584858 15.585499 13.907564 6.236661 6.230030 7.202484 6.388611 2.544513 5.026006 5.126159 3.883285 0.000000 8.498538 8.587717 5.844002 2.564196 3.866238 12.955660 11.466230 13.969289 10.582038 14.050056 9.084428 7.139097 3.455918 5.075131 4.752610 6.039391 7.172431 3.917290 2.188657 4.745325 2.163682 4.721534 6.101184 3.442355 1.094688 6.611763 13.218341 13.211936 11.290030 11.327135 13.854983 14.978948 10.891070 10.882994 14.273765 14.922209 13.166588 4.774023 4.778552 6.376017 8.197139 5.012212 2.514075 3.894124 6.437481 4.329318 0.000000 15.222291 15.597835 3.903379 8.814415 9.738362 19.903418 18.445829 20.980171 17.453680 21.062351 15.993417 13.806001 4.788004 2.185548 3.516514 12.911959 13.448972 6.018775 5.122702 11.067019 7.461664 11.521412 12.119551 7.242842 6.516572 1.104618 20.101931 20.102166 18.285454 18.334227 20.879991 21.969905 17.677336 17.655989 21.230775 21.944260 20.178964 2.525470 2.522635 13.378010 14.296650 6.134843 4.531180 10.859898 11.949586 8.190848 7.043505 0.000000 14.810053 15.410265 2.770090 8.459399 9.217570 19.598253 18.188190 20.754150 17.104840 20.844474 15.690186 13.390955 4.259146 2.189711 2.830228 12.628508 12.890318 5.232190 4.993195 10.601077 7.052028 11.227734 11.522532 6.558148 6.370085 1.103289 19.706788 19.789028 18.034240 18.177471 20.741505 21.710819 17.324609 17.202753 20.928363 21.774010 20.005127 2.555081 3.109285 13.203683 13.660849 5.114315 4.729981 10.692394 11.229088 7.385089 7.095836 1.793674 0.000000 14.807365 15.417823 2.764243 8.456253 9.209059 19.609239 18.199300 20.766640 17.106888 20.966415 15.693110 13.387563 4.255037 2.189281 2.826226 12.630774 12.880153 5.223819 4.993948 10.594841 7.047929 11.229271 11.510373 6.550370 6.369995 1.103261 19.796617 19.719228 18.134955 18.105285 20.678775 21.713043 17.232127 17.290927 21.125021 21.890452 20.142281 3.109210 2.556941 13.210796 13.647168 5.103066 4.735430 10.699386 11.210975 7.375249 7.098310 1.793852 1.773649 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:10,26,8,14,6,7,9,18,19,24,25,22,23,16,17,13,21,20,12,15,11,4,5,3,2,1/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.1,25.1/rA:50OO1O1N2N2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s1s2s9;s1;;;s3s13s14;s12;s12;s13;s13;s5;s4;s16s20;s17s20;s18s21;s19s21;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0853476 0.0375894 0.0364946 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= 20910 NPrTT= 106648 LenC2= 13150 LenP2D= 40574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 266 266 266 266 266 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.75175002118 -1147.09617778094 0.655572240243 -1146.18369110355 0.912486677395 -1148.04758254860 -1.863891445058 -1148.20334177475 -0.155759226144 -1148.26000030306 -0.056658528309 -1148.27838927270 -0.018388969642 -1148.28036080431 -0.001971531607 -1148.28059066765 -0.000229863340 -1148.28067485564 -0.000084187994 -1148.28068053688 -0.000005681236 -1148.28085145210 -0.000170915222 -1148.28085239338 -0.000000941280 -1148.28085007699 0.000002316392 -1148.28085921106 -0.000009134068 -1148.28085979407 -0.000000583012 -1148.28085982415 -0.000000030080 -1148.28085982568 -0.000000001532 -1148.28085982579 -0.000000000112 -1148.28085982623 -0.000000000440 -1148.28085983 20 1.142589763948e+03 -6.549482918397e+03 2.321154094037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 402652372 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= 510000000 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. 152 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 2.31D+03 4.42D+01. AX will form 152 AO Fock derivatives at one time. 151 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 6.36D+02 4.52D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.82D+00 9.52D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.52D-03 2.89D-03. 97 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.38D-07 3.85D-05. 16 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.99D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.89D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 645.433 -24.414 236.126 4.888 7.722 131.635 1060.317 -57.899 525.731 12.513 29.726 212.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6039.300S 2017-07-22T02:11:24.000+02:00 -18.83185 -18.78294 -18.75524 -14.04775 -14.04524 -10.05101 -9.99245 -9.99003 -9.95030 -9.94755 -9.92990 -9.92692 -9.92690 -9.92610 -9.92524 -9.92373 -9.92338 -9.92297 -9.91930 -9.91827 -9.91004 -9.90190 -9.89801 -9.89538 -9.88402 -9.88331 -1.02954 -0.96179 -0.94962 -0.94910 -0.80825 -0.79254 -0.74953 -0.73909 -0.71285 -0.70448 -0.69931 -0.69272 -0.68576 -0.65295 -0.62816 -0.59890 -0.58665 -0.57666 -0.56592 -0.55173 -0.53348 -0.51946 -0.51254 -0.49642 -0.47729 -0.45806 -0.44959 -0.44754 -0.44365 -0.41882 -0.41613 -0.41521 -0.41035 -0.40712 -0.40498 -0.39908 -0.39528 -0.39003 -0.38852 -0.38407 -0.38071 -0.37202 -0.35987 -0.35175 -0.35007 -0.34628 -0.34027 -0.33782 -0.32974 -0.32815 -0.32219 -0.32149 -0.31672 -0.31426 -0.30901 -0.30534 -0.30243 -0.29732 -0.28795 -0.28474 -0.28133 -0.25198 -0.24708 -0.24504 -0.24400 -0.21314 -0.20463 -0.18765 -0.13200 -0.08319 -0.06737 -0.05377 -0.05145 -0.02067 0.00791 0.04920 0.07661 0.07998 0.08481 0.08622 0.09243 0.09808 0.10215 0.10448 0.10971 0.11482 0.12293 0.13486 0.13636 0.14079 0.14440 0.14729 0.14807 0.14900 0.15385 0.15777 0.15783 0.16225 0.16351 0.16666 0.17025 0.17825 0.18249 0.18708 0.18869 0.19109 0.19116 0.19500 0.19591 0.20062 0.21018 0.21096 0.21697 0.22189 0.22683 0.23390 0.24151 0.24472 0.24818 0.25944 0.26200 0.26442 0.27204 0.27239 0.27567 0.28108 0.28409 0.29466 0.29906 0.30124 0.30487 0.30781 0.31468 0.31567 0.31759 0.31945 0.32267 0.32450 0.32745 0.33285 0.33811 0.34250 0.34373 0.34841 0.35600 0.36220 0.36673 0.36779 0.37197 0.37346 0.38410 0.38984 0.39386 0.39579 0.40074 0.40443 0.40898 0.41174 0.41734 0.41797 0.42100 0.42645 0.43051 0.44672 0.44952 0.45161 0.46047 0.46212 0.46575 0.47112 0.47443 0.47904 0.48377 0.49555 0.49723 0.50991 0.51756 0.53389 0.56746 0.58027 0.59057 0.59695 0.59894 0.60325 0.61325 0.62321 0.62419 0.63283 0.63754 0.65006 0.65652 0.67982 0.68948 0.70648 0.71809 0.72044 0.74766 0.75164 0.77673 0.79678 0.80940 0.81857 0.84268 0.86112 0.88111 0.88574 0.88931 0.89688 0.90189 0.91866 0.92486 0.93126 0.93879 0.94904 0.95230 0.96647 0.97942 0.99152 0.99321 1.00717 1.01692 1.03344 1.04047 1.04419 1.04683 1.07031 1.07769 1.08192 1.08649 1.09052 1.10203 1.10883 1.11852 1.13368 1.13528 1.13913 1.15456 1.17334 1.19910 1.20828 1.23432 1.26204 1.27798 1.29820 1.31471 1.32396 1.38812 1.39838 1.44169 1.46529 1.47015 1.48438 1.53993 1.65181 1.66367 1.73621 22.26331 22.28595 22.38947 22.49919 22.50777 22.52647 22.55549 22.56125 22.56697 22.57503 22.59407 22.60984 22.63403 22.65566 22.66170 22.66557 22.66845 22.69692 22.71465 22.75680 22.76733 31.47504 31.58650 41.49394 41.52479 41.54125 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284719 -0.209285 -0.220599 -0.113913 -0.104550 -0.347606 -0.367414 -0.371628 -0.513755 -0.691154 0.208497 0.358472 0.302451 -0.482514 0.129057 -0.288975 -0.382018 -0.332605 -0.332165 0.155905 0.174782 -0.280671 -0.315067 -0.303124 -0.368550 -0.684172 0.186088 0.194104 0.226112 0.213074 0.196757 0.203789 0.250012 0.250951 0.207549 0.217049 0.222159 0.232188 0.232568 0.304201 0.262630 0.278698 0.247858 0.278193 0.258039 0.278063 0.253105 0.209747 0.231087 0.231300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.284719 -0.209285 -0.220599 -0.113913 -0.104550 0.032585 0.071772 0.028917 -0.012792 -0.044397 0.208497 0.358472 0.302451 -0.017759 0.129057 0.015226 -0.119387 -0.053906 -0.084307 0.155905 0.174782 -0.002477 -0.057028 -0.025061 -0.115445 -0.012038 0.00000 -1.61706789e+00 -3.42567735e-01 -9.18412671e-02 6.45432817e+02 -2.44136488e+01 2.36125760e+02 4.88791213e+00 7.72168960e+00 1.31635062e+02 -10.8382 -6.2056 -0.9697 -0.0025 -0.0023 0.0006 6.0604 16.0006 17.2880 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 3.1680 15.8528 17.2293 24.7704 28.5499 39.8454 51.2984 57.0995 68.0542 78.4670 80.3869 99.9086 113.5643 124.4077 141.9463 153.8003 163.7196 195.8353 211.5226 227.2649 235.0877 260.5282 291.6390 310.5347 311.9154 325.8896 346.3199 380.6690 384.9108 406.0025 419.5198 453.6629 472.5079 486.8360 520.7600 527.8969 540.3932 557.6010 578.0623 614.7974 628.0967 642.0734 693.4940 717.3497 724.8551 730.6060 747.2213 753.0248 769.6353 805.4050 822.0935 829.4071 839.5819 850.3073 864.4149 871.6174 884.8619 899.3044 900.6324 947.2555 962.5769 975.1193 979.4633 980.5678 997.6877 1001.0720 1002.5582 1017.0986 1018.7621 1053.9214 1067.4689 1068.5142 1091.6523 1098.5209 1106.1140 1109.8915 1110.7967 1120.3593 1135.1320 1152.5173 1169.6164 1182.1723 1193.5825 1219.2573 1241.0013 1244.5030 1245.9014 1260.9864 1285.1110 1290.0815 1292.7762 1297.5694 1332.5958 1335.8946 1342.5533 1346.2630 1365.8215 1373.3558 1385.7565 1391.5502 1397.9421 1420.9667 1426.9482 1434.5547 1436.5038 1461.1215 1468.9981 1469.3129 1469.4003 1478.2740 1478.9086 1480.0869 1481.6990 1488.0862 1558.9507 1573.4782 1587.0567 1602.2368 1613.9595 1659.8711 2953.5932 2966.8287 2970.2047 2976.6090 2984.6034 2996.9826 2998.4183 3005.3929 3012.9574 3023.2597 3029.7811 3064.2945 3070.1650 3078.5819 3094.7800 3101.7976 3146.7732 3149.7729 3157.6183 3165.7831 3167.7559 3173.4807 3179.1724 3210.6338 3.4373 3.8446 5.5104 5.0366 4.0491 4.8089 4.3550 4.6881 3.9271 1.9942 1.8462 4.0805 5.7174 3.0468 2.9190 4.1502 2.4757 1.3228 8.5649 3.7957 2.5924 2.0922 3.8370 5.6742 4.1863 4.3743 4.1306 4.4022 5.2472 2.9317 3.3056 3.6821 3.9283 3.0652 5.8620 2.7784 2.6452 6.3571 2.1866 7.1186 7.2635 5.6123 6.7810 3.6669 1.2314 3.5384 3.0150 3.8308 1.4127 1.5522 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