Gaussian 09 GINC-KIMIK2110 CBGUSER 000148872 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 288.2567999999998 0 1 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26376.inp" -scrdir="/scratch/" chk=000148872.chk nprocshared=8 mem=21GB #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 000148872 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 2 4 5 3 11 8 10 6 12 7 25 26 9 27 28 9 29 30 12 14 31 32 13 15 13 17 33 18 16 19 16 34 20 21 35 22 36 23 37 24 38 22 39 40 24 41 42 1.3955 1.4186 1.5081 1.3987 1.4696 1.3952 1.3845 1.5122 1.4196 1.5284 1.0969 1.0952 1.5247 1.0973 1.0967 1.5194 1.0958 1.0976 1.4133 1.4355 1.0957 1.0972 1.4523 1.3824 1.422 1.3842 1.0882 1.3846 1.4315 1.4118 1.4085 1.0873 1.4036 1.3998 1.0827 1.3949 1.0845 1.3961 1.0873 1.3934 1.0886 1.4046 1.0872 1.0867 1.3886 1.0863 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 8 1 1 6 1 1 1 7 7 25 4 4 4 9 9 27 5 5 5 9 9 29 3 3 12 6 6 6 7 7 31 3 3 13 2 2 13 4 4 8 10 10 11 8 8 16 10 10 16 14 14 15 11 11 21 13 13 22 14 14 23 16 16 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 5 3 11 11 8 10 10 6 12 12 7 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 12 14 14 7 31 32 31 32 32 13 15 15 13 17 17 8 33 33 11 18 18 16 19 19 16 34 34 15 20 20 21 35 35 22 36 36 23 37 37 24 38 38 22 39 39 21 40 40 24 41 41 23 42 42 117.6392 121.7123 120.6189 119.2223 133.631 107.1466 125.897 110.2457 123.8573 121.4645 121.0193 117.4778 114.4897 108.1486 109.7063 108.9438 107.0447 108.3585 113.1741 108.067 109.8446 109.5117 108.5109 107.5869 110.7231 109.5888 109.7399 110.3458 109.4778 106.8867 114.1667 116.8468 128.986 109.7938 109.6659 110.1634 110.2312 109.7767 107.1742 108.3129 119.9699 131.7165 107.0821 133.0029 119.9085 121.9864 118.1663 119.8472 107.2042 130.9819 121.8107 119.2353 123.0975 117.6672 119.3596 120.0338 120.6065 120.7304 119.7145 119.555 118.4811 122.5087 119.0088 117.8816 121.7402 120.3779 121.5905 120.9292 117.4803 121.0431 120.5365 118.4204 121.1537 119.4967 119.3494 120.7592 119.7276 119.5124 120.1008 119.8928 120.0064 119.884 120.0186 120.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 4 4 5 5 2 2 5 5 2 2 2 4 4 4 1 1 11 11 1 1 3 3 2 2 10 10 2 2 8 8 1 1 1 12 12 12 1 1 6 6 1 1 1 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 17 17 2 2 13 13 10 10 11 11 8 8 19 19 8 8 16 16 10 10 34 34 14 14 15 15 11 11 35 35 13 13 36 36 14 14 37 37 16 16 38 38 17 17 39 39 19 19 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 11 11 11 11 8 8 8 8 10 10 10 10 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 3 11 3 11 6 12 6 12 7 25 26 7 25 26 8 10 8 10 13 17 13 17 12 14 12 14 13 15 13 15 9 27 28 9 27 28 8 33 8 33 9 29 30 9 29 30 9 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 4 33 4 33 16 19 16 19 11 18 11 18 16 34 16 34 10 18 10 18 21 35 21 35 22 36 22 36 15 20 15 20 23 37 23 37 14 20 14 20 24 38 24 38 22 39 22 39 21 40 21 40 24 41 24 41 23 42 23 42 18 40 18 40 20 42 20 42 2.7601 -177.3805 -179.2061 0.6533 179.2213 -3.0889 1.1649 178.8547 168.0808 -70.2698 47.7305 -13.9433 107.7062 -134.2935 -0.9909 178.9851 179.1156 -0.9084 -178.9676 1.9857 0.904 -178.1427 -0.5622 179.6687 179.4648 -0.3043 0.5611 -179.7071 -179.4623 0.2696 -19.3313 102.1215 -140.7738 162.9002 -75.647 41.4578 1.5893 -178.4771 179.3682 -0.6981 44.5419 166.4938 -76.4238 -76.671 45.2809 162.3633 166.359 -71.6891 45.3933 49.4622 170.7213 -71.551 -71.1741 50.0851 167.8128 171.6523 -67.0886 50.6391 -62.6715 176.4097 58.5743 175.8214 54.9026 -62.9328 58.4493 -62.4695 179.6952 0.2527 -179.6798 179.9877 0.0552 0.1279 -179.8887 -179.6011 0.3823 0.0284 179.3746 -179.6604 -0.3142 -0.0473 -179.9835 179.6117 -0.3245 -0.5683 -179.9875 178.6274 -0.7918 179.7396 0.1815 0.7909 -178.7672 -179.0197 0.7525 0.2454 -179.9824 0.0733 179.9805 -179.911 -0.0038 179.9939 0.0293 -0.0225 -179.9871 -0.1166 179.9761 179.8193 -0.0881 0.0332 -179.9795 179.9415 -0.0712 -0.2903 179.8924 179.2835 -0.5338 0.2685 179.9419 -179.507 0.1664 0.0197 -179.9833 179.9855 -0.0175 -0.0366 179.9836 179.9759 -0.004 -0.2514 -179.9255 179.5662 -0.1079 0.01 179.9898 -179.9869 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14292 LenP2D= 45855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.73D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00703 0.01086 0.01263 0.01634 0.01722 0.01751 0.01770 0.01809 0.01868 0.01880 0.01892 0.01903 0.01979 0.02015 0.02033 0.02057 0.02069 0.02084 0.02094 0.02107 0.02113 0.02158 0.02181 0.02186 0.02204 0.02212 0.02216 0.02225 0.02278 0.02716 0.02884 0.03117 0.04037 0.04424 0.05005 0.05358 0.05779 0.06084 0.07315 0.07846 0.08061 0.09230 0.09511 0.09694 0.11458 0.12200 0.14095 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16036 0.16340 0.18419 0.19069 0.21984 0.22006 0.22228 0.22921 0.23058 0.23543 0.23867 0.24353 0.24545 0.24829 0.24955 0.25025 0.25226 0.25595 0.28713 0.29008 0.29344 0.30762 0.31401 0.32568 0.33960 0.33977 0.34035 0.34048 0.34090 0.34158 0.34222 0.34371 0.34734 0.35004 0.35039 0.35126 0.35135 0.35162 0.35209 0.35271 0.35336 0.35544 0.35786 0.36771 0.38130 0.38283 0.38845 0.41038 0.41195 0.41738 0.42200 0.42742 0.42948 0.43782 0.44410 0.44667 0.45019 0.45722 0.45942 0.45983 0.46772 0.46826 0.47483 0.47582 0.50807 RFO step: Lambda=-1.28850813D-07. 1 2 0.00073867 0.00000050 0.00000047 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.66761 2.73004 2.88438 2.69878 2.81306 2.66398 2.72956 2.88931 2.66920 2.91940 2.09936 2.09219 2.91554 2.09912 2.09122 2.91470 2.09038 2.09507 2.69734 2.76846 2.09041 2.09492 2.79224 2.61683 2.73281 2.66770 2.07240 2.65851 2.74545 2.69376 2.74532 2.07242 2.70239 2.67927 2.06596 2.67745 2.07069 2.65168 2.06979 2.64660 2.07242 2.67574 2.07077 2.07040 2.69064 2.07031 2.06989 2.05023 2.11416 2.11872 2.08424 2.34539 1.85355 2.17010 1.94186 2.17122 2.10124 2.11956 2.06236 1.99666 1.89223 1.90497 1.90517 1.91084 1.84807 1.97599 1.90295 1.90910 1.89078 1.92896 1.85165 1.93325 1.91115 1.91635 1.93781 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-0.00004 -0.00004 -0.00007 0.00034 0.00021 0.00022 0.00010 0.00006 -0.00005 0.00018 0.00008 -0.00037 -0.00026 -0.00005 0.00006 0.00034 0.00018 -0.00008 -0.00023 0.00015 0.00007 0.00001 -0.00007 0.00006 0.00004 0.00008 0.00007 -0.00002 -0.00004 -0.00005 -0.00006 -0.00008 -0.00006 0.00002 0.00004 -0.00005 -0.00002 -0.00007 -0.00003 0.00002 0.00000 0.00018 0.00015 -0.00006 -0.00009 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00007 0.00007 0.00009 0.00001 0.00000 0.00002 0.00001 2.66765 2.73002 2.88444 2.69886 2.81314 2.66416 2.72940 2.88937 2.66916 2.91958 2.09938 2.09224 2.91568 2.09915 2.09123 2.91460 2.09045 2.09510 2.69731 2.76844 2.09047 2.09496 2.79241 2.61687 2.73303 2.66771 2.07243 2.65849 2.74574 2.69371 2.74524 2.07243 2.70235 2.67933 2.06599 2.67752 2.07074 2.65175 2.06982 2.64664 2.07247 2.67570 2.07080 2.07043 2.69063 2.07034 2.06992 2.05019 2.11405 2.11887 2.08425 2.34546 1.85348 2.17007 1.94198 2.17113 2.10113 2.11965 2.06238 1.99679 1.89216 1.90495 1.90529 1.91079 1.84794 1.97584 1.90305 1.90913 1.89069 1.92905 1.85169 1.93354 1.91101 1.91624 1.93774 1.89816 1.86587 2.01677 2.04256 2.22385 1.90878 1.91805 1.92105 1.93176 1.91266 1.87133 1.85352 2.07621 2.35344 1.88696 2.31289 2.08326 2.12512 2.05788 2.10018 1.88874 2.28389 2.11052 2.07040 2.14522 2.06756 2.08757 2.13146 2.06415 2.11849 2.07519 2.08950 2.08290 2.11794 2.08231 2.07774 2.10869 2.09675 2.11910 2.08379 2.08029 2.11761 2.07045 2.09512 2.11108 2.08555 2.08655 2.10081 2.09243 2.08993 2.09704 2.09409 2.09205 2.08987 2.09976 2.09356 0.02462 -3.11922 -3.12998 0.00936 3.13506 -0.01377 0.00651 3.14087 2.95271 -1.19986 0.80529 -0.20241 1.92820 -2.34983 -0.01491 3.12752 3.12837 -0.01239 -3.12712 0.02797 0.01242 -3.11567 -0.00699 3.14019 3.13366 -0.00234 0.00757 -3.13883 -3.13319 0.00359 -0.36451 1.74133 -2.52404 2.78409 -1.39326 0.62456 -0.00846 3.13472 3.12605 -0.01395 0.74730 2.89020 -1.34954 -1.37614 0.76677 2.81022 2.89155 -1.24873 0.79472 0.90135 3.02525 -1.20081 -1.21148 0.91241 2.96953 3.04991 -1.10938 0.94775 -1.10310 3.06448 1.00418 3.05277 0.93716 -1.12314 1.00448 -1.11113 3.11176 0.01841 -3.12482 -3.12945 0.01051 -0.00054 -3.14025 -3.13579 0.00769 0.00057 3.13281 -3.13508 -0.00284 -0.00178 3.14076 3.13330 -0.00735 -0.00803 -3.14138 3.12214 -0.01120 3.13768 0.00540 0.01080 -3.12147 -3.12777 0.01076 0.00346 -3.14119 0.00219 -3.13979 -3.14120 0.00000 3.13997 -0.00062 0.00026 -3.14033 -0.00100 3.14099 3.13969 -0.00152 -0.00023 3.14129 3.14098 -0.00068 -0.00302 3.14137 3.12945 -0.00935 0.00450 3.14134 -3.13406 0.00279 -0.00029 -3.14145 3.14030 -0.00086 0.00019 3.14152 -3.14132 0.00000 -0.00481 3.14153 3.13399 -0.00286 0.00007 -3.14125 3.14122 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.005534 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722368e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 2 4 5 3 11 8 10 6 12 7 25 26 9 27 28 9 29 30 12 14 31 32 13 15 13 17 33 18 16 19 16 34 20 21 35 22 36 23 37 24 38 22 39 40 24 41 42 1.4116 1.4447 1.5263 1.4281 1.4886 1.4097 1.4444 1.529 1.4125 1.5449 1.1109 1.1071 1.5428 1.1108 1.1066 1.5424 1.1062 1.1087 1.4274 1.465 1.1062 1.1086 1.4776 1.3848 1.4461 1.4117 1.0967 1.4068 1.4528 1.4255 1.4528 1.0967 1.43 1.4178 1.0933 1.4168 1.0958 1.4032 1.0953 1.4005 1.0967 1.4159 1.0958 1.0956 1.4238 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 1 3 2 2 8 1 1 6 1 1 1 7 7 25 4 4 4 9 9 27 5 5 5 9 9 29 3 3 12 6 6 6 7 7 31 3 3 13 2 2 13 4 4 8 10 10 11 8 8 16 10 10 16 14 14 15 11 11 21 13 13 22 14 14 23 16 16 24 17 17 22 18 18 21 19 19 24 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 5 3 11 11 8 10 10 6 12 12 7 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 12 14 14 7 31 32 31 32 32 13 15 15 13 17 17 8 33 33 11 18 18 16 19 19 16 34 34 15 20 20 21 35 35 22 36 36 23 37 37 24 38 38 22 39 39 21 40 40 24 41 41 23 42 42 117.4694 121.1326 121.3938 119.4184 134.3808 106.2007 124.3375 111.2606 124.4019 120.3923 121.442 118.1644 114.4003 108.4167 109.1468 109.158 109.483 105.8868 113.2162 109.0308 109.3834 108.334 110.5211 106.0919 110.7668 109.5009 109.7985 111.0285 108.7575 106.9044 115.5538 117.0322 127.4131 109.3643 109.8982 110.072 110.6926 109.5753 107.2154 106.1976 118.9473 134.8543 108.1139 132.5204 119.3613 121.7601 117.9144 120.3254 108.2222 130.8466 120.9292 118.6211 122.9141 118.4646 119.6113 122.135 118.2537 121.3858 118.907 119.7072 119.3406 121.3505 119.3067 119.042 120.8194 120.1383 121.4095 119.3976 119.1929 121.3223 118.6342 120.0435 120.9564 119.4901 119.5533 120.3669 119.8849 119.7476 120.1549 119.9885 119.8567 119.7417 120.3154 119.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 4 4 5 5 2 2 5 5 2 2 2 4 4 4 1 1 11 11 1 1 3 3 2 2 10 10 2 2 8 8 1 1 1 12 12 12 1 1 6 6 1 1 1 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 17 17 2 2 13 13 10 10 11 11 8 8 19 19 8 8 16 16 10 10 34 34 14 14 15 15 11 11 35 35 13 13 36 36 14 14 37 37 16 16 38 38 17 17 39 39 19 19 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 11 11 11 11 8 8 8 8 10 10 10 10 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 3 11 3 11 6 12 6 12 7 25 26 7 25 26 8 10 8 10 13 17 13 17 12 14 12 14 13 15 13 15 9 27 28 9 27 28 8 33 8 33 9 29 30 9 29 30 9 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 4 33 4 33 16 19 16 19 11 18 11 18 16 34 16 34 10 18 10 18 21 35 21 35 22 36 22 36 15 20 15 20 23 37 23 37 14 20 14 20 24 38 24 38 22 39 22 39 21 40 21 40 24 41 24 41 23 42 23 42 18 40 18 40 20 42 20 1.4184 -178.7197 -179.3126 0.5493 179.6233 -0.7988 0.3563 179.9342 169.1022 -68.834 46.065 -11.6576 110.4063 -134.6948 -0.8538 179.1894 179.249 -0.7079 -179.1772 1.6178 0.6975 -178.5075 -0.4063 179.9152 179.545 -0.1335 0.4442 -179.8366 -179.5126 0.2065 -20.8186 99.8461 -144.548 159.5899 -79.7455 35.8605 -0.4811 179.611 179.106 -0.8019 42.896 165.6755 -77.2379 -78.7621 44.0175 161.1041 165.7514 -71.4691 45.6175 51.6005 173.3047 -68.8317 -69.4584 52.2458 170.1093 174.7039 -63.5919 54.2717 -63.2322 175.5437 57.503 174.8793 53.6552 -64.3855 57.5212 -63.7029 178.2565 1.0585 -179.0357 -179.302 0.6037 -0.0305 -179.9211 -179.6654 0.4441 0.0135 179.4847 -179.6399 -0.1686 -0.1053 179.9549 179.5143 -0.4256 -0.4393 -179.973 178.8884 -0.6453 179.7564 0.2993 0.6234 -178.8337 -179.2168 0.6125 0.1977 -179.973 0.1221 -179.8991 -179.9823 -0.0035 179.9081 -0.0335 0.0173 -179.9242 -0.0525 179.9689 179.8897 -0.0889 -0.0102 179.9837 179.9689 -0.0371 -0.1743 179.9871 179.2941 -0.5446 0.2615 179.9907 -179.5689 0.1602 -0.0174 -179.9918 179.9243 -0.0501 0.0106 179.9946 -179.9833 0.0007 -0.2784 179.9921 179.5601 -0.1694 0.0032 -179.9809 179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395510 0.000000 2.410355 1.398740 0.000000 1.418572 2.407593 2.737340 0.000000 1.508108 2.536612 3.809381 2.542833 0.000000 2.557015 3.812250 4.248075 1.512158 2.976118 0.000000 2.553672 3.852521 4.951213 2.886609 1.528370 2.490459 0.000000 2.899484 2.488296 1.395219 2.477519 4.407493 3.829686 5.218623 0.000000 2.892299 4.273363 5.086718 2.534936 2.507606 1.524688 1.519439 4.996557 0.000000 3.589366 2.283364 1.384543 4.112343 4.816462 5.624469 6.110899 2.452762 6.386296 0.000000 2.633923 1.469635 2.308328 3.846040 3.209840 5.177005 4.702785 3.666936 5.399206 2.313628 0.000000 2.470417 2.798339 2.357673 1.419557 3.851957 2.506524 4.296405 1.413309 3.818695 3.672278 4.232396 0.000000 3.706388 2.325872 2.299923 4.655450 4.555112 6.115090 6.009327 3.645936 6.568608 1.452277 1.422009 4.623595 0.000000 4.327100 3.745285 2.411717 3.846671 5.834682 5.077684 6.639963 1.435523 6.342653 2.817930 4.677246 2.571182 4.246011 0.000000 4.789928 3.584503 2.395879 5.041504 6.115055 6.522816 7.330445 2.852698 7.462003 1.382399 3.676005 4.254572 2.586903 2.468586 0.000000 5.087076 4.151694 2.764772 4.937541 6.546880 6.298932 7.562213 2.473318 7.449032 2.409213 4.662726 3.828239 3.818593 1.431527 1.408527 0.000000 3.376837 2.617427 3.674612 4.755579 3.331222 5.886917 4.815134 5.002170 5.769043 3.626731 1.384241 5.404515 2.429237 6.058916 4.942188 6.015329 0.000000 4.995568 3.652154 3.658103 6.022242 5.654420 7.462623 7.148934 4.960575 7.821092 2.581385 2.452503 5.999780 1.384566 5.374418 3.280248 4.666717 2.842183 0.000000 5.313990 4.980005 3.733543 4.511955 6.802655 5.451138 7.382626 2.503491 6.856257 4.227929 6.034124 3.096790 5.657748 1.411840 3.733052 2.432999 7.407228 6.772931 0.000000 6.475586 5.553356 4.168324 6.232455 7.944643 7.521491 8.925285 3.756167 8.742580 3.688526 5.990948 5.016831 5.010568 2.451770 2.429874 1.403574 7.314501 5.641066 2.782992 0.000000 4.744645 3.826356 4.633810 6.094611 4.711220 7.274633 6.171766 6.021344 7.159293 4.189453 2.392364 6.616465 2.760832 6.891729 5.324050 6.578439 1.399757 2.433705 8.288622 7.753808 0.000000 5.406196 4.226602 4.629279 6.626468 5.703417 7.958357 7.204545 6.005904 8.065893 3.789657 2.786568 6.866747 2.381008 6.606656 4.648636 6.014593 2.442665 1.394918 8.017297 7.030400 1.404630 0.000000 6.652784 6.191019 4.860873 5.904398 8.152656 6.833739 8.772797 3.780058 8.246596 5.058103 7.100018 4.491556 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0.08338 0.22191 0.24998 1.17438 0.81407 0.75316 0.52115 0.93774 0.92313 0.76009 0.14017 0.01394 0.24763 1.17437 0.81408 0.75389 0.52197 0.91807 0.94329 0.76223 -0.04407 0.16042 0.24690 1.17436 0.81406 0.75393 0.52170 0.93552 0.93670 0.75764 0.06719 0.05770 0.24411 1.17436 0.81408 0.75383 0.52130 0.94765 0.92645 0.75909 0.15217 -0.03585 0.24180 0.51615 0.25330 0.51864 0.24842 0.51639 0.25847 0.51838 0.25162 0.51966 0.26466 0.51844 0.26985 0.51966 0.26596 0.51791 0.27066 0.52216 0.24083 0.52066 0.22526 0.52411 0.20715 0.52195 0.21820 0.52222 0.24209 0.52094 0.22779 0.52050 0.24977 0.52057 0.24695 0.52057 0.24635 0.52092 0.24437 -0.5175 1.0389 -0.0098 1.1607 -120.0512 -121.3808 -145.9344 -3.1829 0.1269 0.2479 9.0710 7.7413 -16.8123 -3.1829 0.1269 0.2479 44.1804 -35.6972 0.5506 14.5693 -7.6025 -1.3696 -3.2042 3.0811 0.0593 -1.1597 -5761.4438 -4126.3294 -200.3304 103.3836 10.1134 91.8924 7.7767 -0.2058 1.3015 -1647.3368 -1187.1388 -835.1102 1.7742 -1.3979 -12.2054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.411638 0.000000 2.452088 1.428130 0.000000 1.444675 2.441560 2.779938 0.000000 1.526347 2.559385 3.863667 2.591166 0.000000 2.580654 3.852905 4.308193 1.528955 3.013353 0.000000 2.581597 3.893019 5.022867 2.934497 1.544882 2.517415 0.000000 2.917469 2.509597 1.409716 2.480911 4.443779 3.858380 5.266819 0.000000 2.913043 4.309084 5.144831 2.564730 2.540739 1.542838 1.542391 5.023667 0.000000 3.692084 2.371057 1.444421 4.216467 4.926175 5.745383 6.241266 2.524789 6.505682 0.000000 2.673606 1.488606 2.332762 3.902702 3.251041 5.240211 4.763070 3.699798 5.460010 2.368746 0.000000 2.492198 2.833076 2.400131 1.412479 3.892297 2.524182 4.341192 1.427370 3.838248 3.771229 4.283869 0.000000 3.773470 2.376104 2.336734 4.734061 4.623665 6.204915 6.098340 3.702143 6.654416 1.477588 1.446141 4.700305 0.000000 4.377063 3.804214 2.451693 3.867858 5.902947 5.117141 6.714338 1.465004 6.385766 2.893851 4.747318 2.593174 4.333536 0.000000 4.874767 3.659969 2.437237 5.117984 6.213129 6.618462 7.445455 2.911545 7.558168 1.384765 3.740983 4.329821 2.643315 2.533699 0.000000 5.154237 4.221280 2.801702 4.981020 6.632241 6.360788 7.657203 2.509186 7.514892 2.452782 4.738547 3.869495 3.902270 1.452827 1.452762 0.000000 3.430299 2.655060 3.726708 4.833108 3.374369 5.964402 4.875468 5.059974 5.841668 3.701124 1.411687 5.477150 2.467010 6.155915 5.032172 6.120046 0.000000 5.072679 3.714897 3.721859 6.118331 5.722408 7.566593 7.238252 5.049675 7.914649 2.623266 2.482303 6.102040 1.406825 5.503747 3.375396 4.798543 2.861520 0.000000 5.356025 5.039889 3.782880 4.516853 6.861670 5.468474 7.441102 2.539241 6.877514 4.317402 6.110789 3.107443 5.758517 1.425478 3.816034 2.473219 7.509380 6.919701 0.000000 6.565299 5.650318 4.231744 6.290348 8.053924 7.593994 9.039966 3.813084 8.821731 3.752440 6.099039 5.070805 5.126212 2.482805 2.492918 1.430045 7.453163 5.812183 2.823501 0.000000 4.819414 3.889844 4.709909 6.193777 4.769434 7.372286 6.245664 6.108438 7.247961 4.273159 2.442233 6.715493 2.815615 7.021015 5.437368 6.715729 1.417807 2.457787 8.426725 7.929229 0.000000 5.493333 4.301995 4.712368 6.736237 5.775017 8.070452 7.294455 6.108347 8.166689 3.862957 2.837923 6.980886 2.433486 6.751801 4.765725 6.165277 2.465838 1.416844 8.177024 7.221839 1.415941 0.000000 6.705792 6.263376 4.917210 5.917361 8.222742 6.855482 8.840042 3.822511 8.272884 5.145638 7.190878 4.509605 6.623044 2.466950 4.302822 2.850315 8.602172 7.629771 1.403209 2.442795 9.392285 8.970675 0.000000 7.229529 6.522942 5.100745 6.686247 8.752924 7.811820 9.563849 4.325907 9.157632 4.919659 7.187978 5.334377 6.357865 2.861380 3.784976 2.467550 8.579493 7.150715 2.450215 1.400520 9.173211 8.549247 1.423827 0.000000 2.152980 2.906651 4.229644 3.233329 1.110935 3.649616 2.178831 4.913460 2.936814 5.161897 3.330014 4.459298 4.712822 6.339666 6.471159 6.982405 3.231508 5.698466 7.341965 8.400033 4.549227 5.624299 8.678736 9.151705 0.000000 2.159633 2.767864 4.136988 3.377759 1.107138 3.901334 2.180217 4.920604 3.484802 4.990815 3.055004 4.568435 4.456087 6.335083 6.325021 6.907742 2.889194 5.399884 7.391347 8.329791 4.199172 5.287284 8.711613 9.130508 1.770114 0.000000 3.158838 4.379021 4.779831 2.163143 3.517933 1.110804 2.816038 4.266758 2.166195 6.194526 5.744627 2.954721 6.682269 5.441024 7.019050 6.704800 6.460229 8.035980 5.692905 7.890735 7.854453 8.546691 7.044544 8.043999 4.353319 4.190414 0.000000 3.415219 4.555438 4.773919 2.164583 3.978926 1.106625 3.486997 4.066376 2.191345 6.207092 5.987881 2.664944 6.830413 5.137390 6.926545 6.478086 6.804170 8.214216 5.243332 7.601463 8.194253 8.814096 6.577697 7.652727 4.450870 4.935543 1.771989 0.000000 3.507650 4.720774 5.952486 3.991483 2.179736 3.490754 1.106183 6.296424 2.197059 7.091702 5.378085 5.403472 6.782727 7.753500 8.350411 8.649528 5.222221 7.812251 8.507535 10.047684 6.507773 7.687100 9.906638 10.610751 2.409843 2.588216 3.786985 4.353017 0.000000 2.981108 4.227376 5.266458 3.194104 2.185419 2.718446 1.108661 5.441017 2.169756 6.480156 5.113488 4.503206 6.389890 6.842153 7.638691 7.803415 5.270157 7.530702 7.514875 9.157000 6.610246 7.618869 8.895832 9.642290 3.079263 2.428377 2.560780 3.760346 1.779318 0.000000 3.983498 5.389453 6.189045 3.510028 3.506230 2.183062 2.192810 5.960339 1.106197 7.570934 6.536609 4.679833 7.742252 7.267393 8.590133 8.466901 6.861918 9.000305 7.619621 9.734325 8.259970 9.223085 8.996697 9.973799 3.886160 4.340229 2.449055 2.553543 2.510052 2.540359 0.000000 3.115298 4.385827 5.219616 2.895298 2.759667 2.187079 2.180298 5.158192 1.108586 6.520596 5.454409 4.073704 6.629401 6.494311 7.572709 7.569367 5.796948 7.850178 7.019378 8.869826 7.164027 8.077414 8.392032 9.234887 2.731619 3.817313 3.086169 2.497963 2.562066 3.088591 1.782842 0.000000 3.467948 3.928886 3.409536 2.155950 4.746618 2.674573 4.920651 2.195627 4.144246 4.699712 5.379283 1.096664 5.739423 2.879372 5.047849 4.306904 6.568520 7.130992 2.854851 5.302447 7.811848 8.056037 4.211880 5.275208 5.322124 5.482653 2.959182 2.424456 5.976063 5.017219 4.793342 4.413684 0.000000 5.841707 4.546786 3.452769 6.185165 7.102168 7.695314 8.402493 4.007616 8.589232 2.176199 4.335419 5.426476 3.012608 3.508917 1.096675 2.195811 5.479312 3.279253 4.668270 2.694765 5.613026 4.691180 4.904799 4.092731 7.302817 7.123572 8.091682 8.016915 9.267156 8.596523 9.635612 8.577356 6.131329 0.000000 3.308500 2.991035 4.292149 4.751686 2.774168 5.650989 4.166834 5.499476 5.273598 4.557885 2.189519 5.645620 3.470863 6.740740 5.928723 6.896073 1.093260 3.954438 8.022446 8.275826 2.173207 3.447830 9.207520 9.321867 2.537450 2.200453 6.140025 6.548489 4.342867 4.614249 6.224515 5.237937 6.700899 6.469611 0.000000 5.954935 4.556127 4.268708 6.872031 6.730216 8.364597 8.230271 5.464618 8.829305 2.939953 3.480134 6.664597 2.181609 5.638354 3.231065 4.679854 3.957257 1.095760 7.003932 5.463948 3.450129 2.183379 7.523851 6.852326 6.727730 6.441665 8.817626 8.944294 8.850592 8.496526 9.919599 8.759949 7.630707 2.783397 5.050092 0.000000 5.250581 5.228355 4.163532 4.171373 6.686315 4.855151 7.047834 2.772904 6.320428 4.982821 6.472646 2.795655 6.348184 2.182755 4.709356 3.468622 7.827108 7.605350 1.095284 3.918686 8.873141 8.781096 2.160533 3.438170 7.210062 7.311005 5.025791 4.489441 8.114910 7.097133 6.950785 6.508518 2.182675 5.639589 8.205301 7.808365 0.000000 7.276826 6.221922 4.854805 7.160567 8.718328 8.527144 9.807739 4.685907 9.691487 4.071140 6.433166 6.018535 5.277844 3.472271 2.692218 2.179642 7.710560 5.705249 3.920172 1.096679 7.996031 7.118560 3.439595 2.168432 9.014566 8.907635 8.838542 8.591533 10.783427 9.935835 10.642221 9.712881 6.336556 2.427758 8.620731 5.162198 5.015364 0.000000 5.577068 4.813144 5.746284 6.997706 5.260942 8.059393 6.644814 7.130617 7.758185 5.367435 3.433478 7.644036 3.911360 8.092936 6.528811 7.811305 2.177290 3.446285 9.490987 9.021317 1.095804 2.176298 10.478275 10.268827 4.948638 4.600071 8.531011 8.919545 6.736153 7.018755 8.713493 7.656540 8.737847 6.669479 2.492392 4.349207 9.902321 9.067586 0.000000 6.584886 5.395944 5.748583 7.831505 6.810881 9.163381 8.319315 7.129077 9.229168 4.785960 3.933439 8.051510 3.428039 7.676356 5.523783 6.962631 3.453436 2.180530 9.095633 7.901828 2.178238 1.095610 9.802773 9.268060 6.617916 6.274870 9.632985 9.907060 8.655695 8.635971 10.277913 9.121021 9.119475 5.262989 4.343003 2.512914 9.754808 7.667134 2.500051 0.000000 7.509763 7.197667 5.898711 6.579850 9.003286 7.340103 9.487889 4.706159 8.798563 6.218767 8.203438 5.171784 7.694478 3.456196 5.398330 3.945872 9.611982 8.721574 2.169334 3.433559 10.446439 10.056139 1.095560 2.186472 9.481406 9.543826 7.469178 6.937775 10.558735 9.514249 9.427507 8.935744 4.666825 5.980504 10.170555 8.617933 2.485034 4.342823 11.527681 10.896052 0.000000 8.323549 7.593399 6.167265 7.772323 9.846234 8.868684 10.655699 5.421243 10.229994 5.886022 8.198145 6.409939 7.287724 3.956687 4.662088 3.459695 9.575262 7.971283 3.440080 2.170222 10.095741 9.384223 2.187218 1.095337 10.236364 10.211553 9.078934 8.669313 11.704607 10.721893 11.028111 10.299868 6.292851 4.780103 10.352141 7.562965 4.337529 2.502465 11.188810 10.034352 2.515955 0.000000 0.3084519 0.2148006 0.1273533 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= 267 267 268 268 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14244 LenP2D= 45494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.21D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 267 267 267 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.793275271534 -923.917408491941 -0.124133220407 -924.122850152773 -0.205441660832 -924.118548757650 0.004301395123 -924.129129864235 -0.010581106585 -924.130279650971 -0.001149786735 -924.130327721898 -0.000048070928 -924.130343093486 -0.000015371587 -924.130398740570 -0.000055647084 -924.130398745527 -0.000000004958 -924.130399042758 -0.000000297231 -924.130399268572 -0.000000225814 -924.130399281803 -0.000000013230 -924.130399282555 -0.000000000752 -924.130399282702 -0.000000000147 -924.130399282727 -0.000000000025 -924.130399282679 0.000000000048 -924.130399283 17 9.207986702677e+02 -5.871205937723e+03 2.163469706454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 2818572288 MDV= 2087688612 LenX= 2087688612 LenY= 2087611995 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03590130e-01 4.08746341e-01 -3.85987631e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008725113 0.000725842 -0.002197224 -0.018625618 0.007123001 0.000729139 -0.000133776 0.020262228 -0.000442876 0.021476805 0.005712430 0.002417522 -0.002417724 0.001503812 0.004070648 0.000183796 -0.000227781 -0.004120307 -0.003196169 -0.000150892 -0.000799594 -0.011473616 0.006893440 0.000851454 -0.001565764 0.005137669 0.001376381 0.029105846 -0.040705029 0.000063260 0.004095310 0.010795112 0.000718396 -0.005302450 0.006969272 -0.001486795 0.005350849 0.002058758 0.000068040 0.009733354 0.011147215 -0.000008977 -0.021639952 -0.018360921 0.000047484 0.004529226 0.003064978 -0.000108630 -0.014413393 0.000025765 0.000018973 0.006081819 -0.005909035 0.000017818 0.003279453 0.008461214 -0.000002355 0.018655889 -0.002167636 0.000051423 -0.006981132 -0.008356524 -0.000335887 -0.008457885 -0.011683147 -0.000152999 -0.004579664 0.020398740 -0.000031479 0.009509038 -0.020312704 0.000011775 -0.004856943 -0.004733147 -0.005800018 -0.002483516 -0.008764589 0.001516919 0.000134930 0.005448503 0.006293029 0.006226131 0.003949593 -0.001118250 -0.007044429 -0.000491910 -0.000512274 0.000949332 0.001884491 0.006730924 -0.002410242 0.006816308 -0.000040061 -0.000536743 -0.001526332 -0.007001678 0.002079885 0.005978719 -0.000615732 0.004997569 -0.004905207 0.000051694 -0.005146848 0.004805513 -0.000065419 0.006223341 -0.004005814 0.000024314 -0.004586897 0.004667027 -0.000011773 -0.001628883 -0.005950077 0.000014284 -0.005291990 -0.002712887 -0.000184412 -0.001327973 -0.006177344 -0.000032006 0.003827406 0.005110917 -0.000007221 0.006386741 -0.001799572 0.000002490 0.040705029 0.008149144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.146502075418 -924.146516167033 -0.000014091615 -924.146516138089 0.000000028943 -924.146516202347 -0.000000064258 -924.146516205645 -0.000000003297 -924.146516207111 -0.000000001466 -924.146516207234 -0.000000000123 -924.146516207252 -0.000000000018 -924.146516207 8 9.192730235166e+02 -5.817660025691e+03 2.137573821888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 2818572288 MDV= 2087688612 LenX= 2087688612 LenY= 2087611995 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.919433 -9.918600 -9.916200 -9.912985 -9.912412 -9.911634 -9.910847 -9.909800 -9.909515 -9.907574 -9.906440 -9.906397 -9.905923 -9.905742 -9.905079 -9.904352 -9.903951 -9.903816 -9.901578 -9.900066 -9.897879 -9.895741 -9.894955 -9.894241 -0.817970 -0.785082 -0.773696 -0.749835 -0.725394 -0.718030 -0.690646 -0.689139 -0.673193 -0.654705 -0.647232 -0.633662 -0.587001 -0.581913 -0.558939 -0.547552 -0.540068 -0.524917 -0.511207 -0.504614 -0.468340 -0.463967 -0.454825 -0.437909 -0.427363 -0.419888 -0.404353 -0.395788 -0.394449 -0.389784 -0.383356 -0.381048 -0.377042 -0.370564 -0.366653 -0.363326 -0.354469 -0.343811 -0.337277 -0.334589 -0.331091 -0.323604 -0.308086 -0.303831 -0.302526 -0.295764 -0.290756 -0.290043 -0.279209 -0.270268 -0.268173 -0.259190 -0.238563 -0.232129 -0.200387 -0.192334 -0.188339 -0.089780 -0.063762 -0.038592 -0.023868 -0.014892 0.013925 0.040116 0.078961 0.088417 0.091969 0.095763 0.098506 0.103835 0.107992 0.114199 0.120482 0.125628 0.126602 0.131556 0.135626 0.143306 0.149328 0.154583 0.156435 0.158495 0.166153 0.175836 0.184361 0.187626 0.194123 0.201574 0.202608 0.204967 0.208901 0.215103 0.218658 0.222328 0.224397 0.229750 0.238785 0.239789 0.252862 0.255946 0.257214 0.262149 0.264385 0.274640 0.278888 0.281492 0.286090 0.288117 0.296013 0.296629 0.303822 0.309795 0.317457 0.322865 0.324362 0.332517 0.337964 0.340901 0.344295 0.347096 0.351727 0.356343 0.359361 0.366324 0.369235 0.372339 0.376654 0.380310 0.388905 0.389613 0.392893 0.396447 0.400096 0.405456 0.407878 0.409220 0.413782 0.422274 0.423840 0.426776 0.433884 0.441579 0.446140 0.448380 0.456129 0.458249 0.463044 0.481882 0.489390 0.495189 0.501211 0.505258 0.507514 0.512746 0.526954 0.542116 0.555683 0.568283 0.572085 0.582785 0.593342 0.595565 0.603606 0.610259 0.619067 0.623490 0.625941 0.639259 0.645184 0.649110 0.657995 0.669898 0.683946 0.696597 0.702995 0.727682 0.749036 0.755384 0.773898 0.836432 0.856566 0.863694 0.867819 0.878032 0.914393 0.920186 0.927807 0.940207 0.945001 0.962392 0.970446 0.974261 0.979476 0.988035 1.004557 1.009835 1.019391 1.027163 1.047887 1.072703 1.097042 1.111604 1.124137 1.129929 1.136169 1.141529 1.161124 1.168854 1.179887 1.188071 1.193158 1.197356 1.219037 1.230082 1.251857 1.253451 1.277801 1.282843 1.298866 1.318584 1.332001 1.380428 1.416920 1.422900 1.445314 1.459798 1.491260 1.504206 22.262270 22.443035 22.474789 22.524000 22.562026 22.571360 22.587132 22.592401 22.615852 22.641492 22.649602 22.655123 22.679993 22.684418 22.692200 22.721513 22.731233 22.735834 22.775464 22.778669 22.801459 22.820174 22.832943 22.883366 15.953530 15.953657 15.953992 15.954403 15.951783 15.952741 15.952902 15.951804 15.951921 15.955331 15.954952 15.951195 15.954492 15.954198 15.954307 15.955269 15.955689 15.955050 15.953063 15.956564 15.956660 15.948659 15.958017 15.958038 1.463575 1.481358 1.442907 1.466601 1.495914 1.523186 1.554087 1.527733 1.578476 1.648072 1.671680 1.614876 1.507009 1.473199 1.473357 1.403851 1.556640 1.527911 1.374426 1.416035 1.172623 1.359698 1.172117 1.242545 1.279983 1.239177 1.191846 1.381647 1.313683 1.332743 0.991931 1.293020 1.237406 0.974271 1.368317 1.398771 1.343398 1.139418 1.221852 0.974181 1.393268 1.422056 1.437718 1.432989 1.056239 1.434189 1.475577 1.123698 1.060416 1.451786 1.521565 1.093392 1.134585 1.140993 1.242372 1.242124 1.245809 1.388953 1.377419 1.449920 1.406778 1.507731 1.538543 1.573296 1.147749 1.432134 1.333893 1.234248 1.072522 1.177830 1.124148 1.120383 1.273300 1.383786 1.231553 1.153019 1.153722 1.296560 1.298087 1.298424 1.618339 1.024208 1.156342 1.207739 1.343591 1.363352 1.315301 1.448726 1.528317 1.359520 1.544044 1.253879 1.231988 1.275905 1.593505 1.198368 1.309757 1.300439 1.233551 1.448442 1.335032 1.364093 1.489877 1.263480 1.398259 1.621440 1.387014 1.824446 1.428085 1.328409 1.326128 1.492280 1.826435 1.605920 1.569427 1.580081 1.499204 1.407562 2.018606 1.861853 1.736158 1.540975 1.991837 1.819314 1.616458 1.766198 1.355642 1.979087 2.062237 1.526681 2.021474 1.789788 2.172163 1.853333 1.735047 1.841755 2.136220 2.090453 1.808567 1.910467 2.273218 1.646921 1.980746 2.334840 2.234774 1.666226 1.980759 2.021440 2.126123 2.311587 1.734754 1.993187 1.747567 1.849849 2.073984 1.766204 2.412472 1.833303 2.254631 2.240116 1.921974 2.221696 1.833066 2.609937 2.278981 2.180954 2.557955 1.874719 2.547823 1.942095 2.492878 3.319861 2.560890 2.637495 2.934908 2.643709 2.767231 2.291867 2.227880 2.389342 2.492968 2.524390 2.660917 2.508838 2.768991 2.587246 2.771053 2.837751 2.850992 2.888101 2.929112 2.887547 2.865249 2.956234 2.710558 2.764259 2.859717 2.825202 2.874133 2.809236 2.702565 2.727817 2.699467 2.707038 2.701659 2.755734 2.673426 2.718800 2.815185 2.739615 2.825855 2.980394 2.950387 2.983505 2.802482 2.812173 3.118216 3.093847 2.831613 3.016699 3.102705 2.867233 2.969382 2.858464 2.805443 2.893840 2.930982 2.952481 57.413798 57.407540 57.408963 57.418763 57.414787 57.407513 57.408007 57.405032 57.411089 57.406116 57.404552 57.413157 57.383604 57.390934 57.396179 57.402182 57.404657 57.395973 57.402358 57.385088 57.393149 57.397319 57.389475 57.391116 9.192730235166D+02 PT3601.100S 2017-07-22T17:07:25.000+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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.151122 0.134745 -0.600805 0.365428 -0.521231 -0.575094 -0.440458 0.452312 -0.426821 0.325331 0.225667 -0.682242 0.171989 0.230010 -0.803662 0.578242 -0.413182 -0.436063 -0.393448 -0.495893 -0.285458 -0.251157 -0.262906 -0.254895 0.230542 0.232943 0.225137 0.230005 0.215677 0.211704 0.214378 0.211430 0.237005 0.254079 0.268745 0.259847 0.235689 0.251274 0.229733 0.232482 0.233083 0.234714 0.00000 -9.91163 -9.91085 -9.90980 -9.90951 -9.90757 -9.90644 -9.90640 -9.90592 -9.90574 -9.90508 -9.90435 -9.90395 -9.90382 -9.90158 -9.90007 -9.89788 -9.89574 -9.89495 -9.89424 -0.81797 -0.78508 -0.77370 -0.74983 -0.72539 -0.71803 -0.69065 -0.68914 -0.67319 -0.65470 -0.64723 -0.63366 -0.58700 -0.58191 -0.55894 -0.54755 -0.54007 -0.52492 -0.51121 -0.50461 -0.46834 -0.46397 -0.45482 -0.43791 -0.42736 -0.41989 -0.40435 -0.39579 -0.39445 -0.38978 -0.38336 -0.38105 -0.37704 -0.37056 -0.36665 -0.36333 -0.35447 -0.34381 -0.33728 -0.33459 -0.33109 -0.32360 -0.30809 -0.30383 -0.30253 -0.29576 -0.29076 -0.29004 -0.27921 -0.27027 -0.26817 -0.25919 -0.23856 -0.23213 -0.20039 -0.19233 -0.18834 -0.08978 -0.06376 -0.03859 -0.02387 -0.01489 0.01392 0.04012 0.07896 0.08842 0.09197 0.09576 0.09851 0.10384 0.10799 0.11420 0.12048 0.12563 0.12660 0.13156 0.13563 0.14331 0.14933 0.15458 0.15644 0.15850 0.16615 0.17584 0.18436 0.18763 0.19412 0.20157 0.20261 0.20497 0.20890 0.21510 0.21866 0.22233 0.22440 0.22975 0.23878 0.23979 0.25286 0.25595 0.25721 0.26215 0.26438 0.27464 0.27889 0.28149 0.28609 0.28812 0.29601 0.29663 0.30382 0.30979 0.31746 0.32286 0.32436 0.33252 0.33796 0.34090 0.34429 0.34710 0.35173 0.35634 0.35936 0.36632 0.36924 0.37234 0.37665 0.38031 0.38891 0.38961 0.39289 0.39645 0.40010 0.40546 0.40788 0.40922 0.41378 0.42227 0.42384 0.42678 0.43388 0.44158 0.44614 0.44838 0.45613 0.45825 0.46304 0.48188 0.48939 0.49519 0.50121 0.50526 0.50751 0.51275 0.52695 0.54212 0.55568 0.56828 0.57208 0.58278 0.59334 0.59557 0.60361 0.61026 0.61907 0.62349 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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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.17438 0.81371 0.74808 0.48224 0.90251 0.91854 0.75743 -0.01843 -0.15782 0.20673 1.17429 0.81361 0.74577 0.48284 0.91848 0.91454 0.78784 -0.00115 -0.13872 0.22445 1.17425 0.81357 0.74434 0.50355 0.92643 0.92442 0.79062 0.24785 0.22106 0.23326 1.17439 0.81377 0.74986 0.44444 0.91815 0.89854 0.75944 -0.20536 -0.14798 0.21579 1.17424 0.81416 0.72063 0.64521 0.86749 0.89519 0.91915 0.13300 0.13666 0.21502 1.17424 0.81417 0.72065 0.66791 0.88602 0.87695 0.91623 0.13894 0.16431 0.21749 1.17428 0.81424 0.72034 0.63827 0.90374 0.85242 0.90255 0.18554 0.05495 0.18156 1.17429 0.81368 0.74929 0.45395 0.91671 0.93190 0.77826 -0.20999 -0.25534 0.20629 1.17429 0.81426 0.72141 0.63367 0.85747 0.90137 0.89965 0.07054 0.16590 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0.228360 0.211034 0.206360 0.208313 0.206239 0.231422 0.250119 0.256205 0.251740 0.230199 0.244857 0.224928 0.226800 0.227599 0.228894 0.00000 -2.33074445e-01 4.00645994e-01 -2.50608439e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5924 1.0183 -0.0064 1.1781 -119.5538 -120.5621 -147.3394 -2.9050 0.0535 0.3257 9.5979 8.5897 -18.1876 -2.9050 0.0535 0.3257 42.8052 -35.2378 0.4642 13.1906 -8.1278 -1.6582 -3.8976 4.1796 0.2948 -1.2937 -5893.9788 -4229.5801 -203.7719 84.4352 13.1756 74.8430 8.8414 4.5625 1.8650 -1684.0702 -1227.0716 -866.4190 1.7063 -1.4217 -23.2236 0 -924.1465162 9.418E-9 3.675E-5 7.1358251,6.3862463,-13.5220714,-2.1598,0.0397762,0.2421139 C01 [X(C24H18)] -0.2330744 0.400646 -0.0025061 @ 0.000003889 0.000059364 0.000009273 -0.000050255 0.000039028 0.000026614 -0.000026996 -0.000124692 -0.000006444 0.000061465 -0.000058543 -0.000002518 -0.000000237 -0.000009406 0.000010511 0.000018130 0.000018301 0.000001806 0.000036626 0.000075588 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-0.000016039 -0.000001502 -0.000007425 0.000014494 0.000002911 0.000013538 -0.000017964 -0.000002276 -0.000014781 0.000004690 -0.000001782 -0.000009968 -0.000026203 -0.000002195 -0.000013645 -0.000005957 0.000001025 -0.000008621 -0.000008728 -0.000003965 -0.000002892 0.000015142 -0.000001855 0.000006148 -0.000027206 -0.000002386 288.2567999999998 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000148872 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23008.inp" -scrdir="/scratch/" chk=000148872-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 000148872 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 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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| 0.000231 0.000062 0.020549 0.005456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.6666833399 276 648 276 81 81 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 42 42 42 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 0 288.2567999999998 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9.563849 4.325907 9.157632 4.919659 7.187977 5.334377 6.357865 2.861380 3.784975 2.467550 8.579492 7.150715 2.450215 1.400519 9.173212 8.549246 1.423828 0.000000 2.152981 2.906651 4.229643 3.233329 1.110935 3.649615 2.178832 4.913460 2.936814 5.161897 3.330014 4.459297 4.712823 6.339666 6.471159 6.982404 3.231508 5.698466 7.341965 8.400032 4.549228 5.624298 8.678736 9.151704 0.000000 2.159633 2.767863 4.136988 3.377759 1.107138 3.901334 2.180217 4.920604 3.484802 4.990815 3.055004 4.568435 4.456088 6.335083 6.325021 6.907742 2.889195 5.399884 7.391346 8.329791 4.199172 5.287284 8.711613 9.130508 1.770115 0.000000 3.158838 4.379020 4.779830 2.163143 3.517933 1.110804 2.816037 4.266758 2.166194 6.194526 5.744627 2.954721 6.682269 5.441024 7.019050 6.704800 6.460229 8.035980 5.692905 7.890734 7.854453 8.546691 7.044545 8.043999 4.353319 4.190413 0.000000 3.415218 4.555437 4.773918 2.164583 3.978925 1.106625 3.486997 4.066376 2.191346 6.207091 5.987880 2.664943 6.830413 5.137390 6.926545 6.478085 6.804170 8.214216 5.243332 7.601462 8.194253 8.814095 6.577697 7.652726 4.450870 4.935543 1.771990 0.000000 3.507650 4.720774 5.952486 3.991484 2.179737 3.490753 1.106182 6.296425 2.197058 7.091703 5.378085 5.403472 6.782728 7.753500 8.350411 8.649528 5.222221 7.812252 8.507534 10.047683 6.507773 7.687100 9.906639 10.610751 2.409844 2.588216 3.786985 4.353017 0.000000 2.981107 4.227375 5.266457 3.194104 2.185418 2.718445 1.108661 5.441016 2.169755 6.480156 5.113487 4.503205 6.389890 6.842153 7.638690 7.803414 5.270157 7.530702 7.514874 9.156999 6.610245 7.618868 8.895832 9.642289 3.079263 2.428377 2.560780 3.760346 1.779318 0.000000 3.983497 5.389453 6.189044 3.510028 3.506230 2.183061 2.192810 5.960340 1.106197 7.570935 6.536608 4.679833 7.742252 7.267394 8.590133 8.466901 6.861918 9.000305 7.619621 9.734324 8.259970 9.223085 8.996698 9.973799 3.886160 4.340228 2.449055 2.553544 2.510051 2.540359 0.000000 3.115298 4.385826 5.219616 2.895298 2.759667 2.187078 2.180299 5.158192 1.108587 6.520596 5.454409 4.073703 6.629401 6.494311 7.572708 7.569367 5.796948 7.850178 7.019378 8.869826 7.164028 8.077414 8.392032 9.234887 2.731619 3.817313 3.086169 2.497963 2.562066 3.088592 1.782842 0.000000 3.467947 3.928886 3.409535 2.155949 4.746618 2.674574 4.920651 2.195627 4.144247 4.699712 5.379282 1.096664 5.739423 2.879372 5.047849 4.306904 6.568520 7.130992 2.854850 5.302446 7.811848 8.056037 4.211880 5.275208 5.322123 5.482653 2.959182 2.424456 5.976063 5.017219 4.793342 4.413684 0.000000 5.841706 4.546786 3.452769 6.185164 7.102168 7.695314 8.402494 4.007616 8.589231 2.176199 4.335418 5.426476 3.012608 3.508916 1.096675 2.195811 5.479311 3.279254 4.668270 2.694765 5.613026 4.691180 4.904799 4.092731 7.302817 7.123572 8.091682 8.016915 9.267156 8.596522 9.635612 8.577356 6.131329 0.000000 3.308501 2.991036 4.292149 4.751687 2.774168 5.650989 4.166835 5.499477 5.273597 4.557885 2.189519 5.645621 3.470864 6.740740 5.928724 6.896073 1.093260 3.954438 8.022445 8.275826 2.173206 3.447830 9.207521 9.321867 2.537450 2.200453 6.140025 6.548489 4.342868 4.614249 6.224515 5.237938 6.700900 6.469611 0.000000 5.954934 4.556127 4.268708 6.872031 6.730215 8.364597 8.230271 5.464617 8.829304 2.939953 3.480134 6.664597 2.181609 5.638353 3.231065 4.679853 3.957256 1.095760 7.003931 5.463948 3.450129 2.183379 7.523851 6.852326 6.727729 6.441664 8.817626 8.944293 8.850592 8.496525 9.919598 8.759949 7.630707 2.783396 5.050092 0.000000 5.250581 5.228355 4.163532 4.171373 6.686315 4.855152 7.047835 2.772904 6.320429 4.982821 6.472645 2.795655 6.348184 2.182755 4.709356 3.468622 7.827108 7.605350 1.095284 3.918685 8.873142 8.781096 2.160532 3.438169 7.210062 7.311005 5.025792 4.489441 8.114911 7.097133 6.950786 6.508519 2.182676 5.639588 8.205302 7.808365 0.000000 7.276827 6.221922 4.854805 7.160567 8.718328 8.527144 9.807740 4.685907 9.691487 4.071140 6.433166 6.018536 5.277844 3.472271 2.692219 2.179643 7.710561 5.705250 3.920172 1.096679 7.996032 7.118560 3.439595 2.168432 9.014566 8.907636 8.838543 8.591532 10.783428 9.935835 10.642221 9.712881 6.336556 2.427758 8.620732 5.162198 5.015363 0.000000 5.577068 4.813144 5.746284 6.997706 5.260942 8.059393 6.644815 7.130617 7.758185 5.367435 3.433479 7.644036 3.911361 8.092937 6.528811 7.811305 2.177290 3.446285 9.490987 9.021317 1.095804 2.176298 10.478275 10.268827 4.948639 4.600071 8.531011 8.919545 6.736153 7.018755 8.713493 7.656541 8.737847 6.669479 2.492392 4.349207 9.902322 9.067586 0.000000 6.584886 5.395944 5.748583 7.831505 6.810881 9.163381 8.319316 7.129077 9.229167 4.785960 3.933439 8.051510 3.428039 7.676356 5.523783 6.962631 3.453436 2.180530 9.095632 7.901828 2.178238 1.095610 9.802773 9.268059 6.617916 6.274869 9.632984 9.907059 8.655695 8.635971 10.277912 9.121021 9.119475 5.262989 4.343002 2.512914 9.754808 7.667134 2.500051 0.000000 7.509762 7.197667 5.898711 6.579850 9.003286 7.340103 9.487889 4.706159 8.798563 6.218767 8.203438 5.171784 7.694478 3.456196 5.398330 3.945872 9.611982 8.721575 2.169335 3.433559 10.446439 10.056139 1.095560 2.186472 9.481405 9.543826 7.469178 6.937775 10.558735 9.514248 9.427507 8.935744 4.666825 5.980505 10.170555 8.617933 2.485034 4.342823 11.527681 10.896052 0.000000 8.323549 7.593400 6.167265 7.772323 9.846233 8.868685 10.655700 5.421243 10.229994 5.886022 8.198145 6.409939 7.287724 3.956687 4.662088 3.459695 9.575263 7.971284 3.440080 2.170222 10.095742 9.384223 2.187218 1.095338 10.236364 10.211553 9.078934 8.669312 11.704607 10.721893 11.028111 10.299868 6.292851 4.780104 10.352142 7.562965 4.337528 2.502464 11.188811 10.034352 2.515955 0.000000 C24H18 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 0 288.2567999999998 AuxInfo=1/0/N:24,9,23,7,22,21,20,6,19,5,18,17,15,12,16,4,14,1,13,11,8,10,2,3/CRV:1.3,3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:42C3C3C3C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s5;s3;s6s7;s3;s2;s4s8;s10s11;s8;s10;s14s15;s11;s13;s14;s16;s17;s18s21;s19;s20s23;s5;s5;s6;s6;s7;s7;s9;s9;s12;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084519 0.2148006 0.1273533 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= 16290 NPrTT= 83994 LenC2= 14244 LenP2D= 45494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.21D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 267 267 267 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.843040720849 -923.954950042387 -0.111909321537 -924.136817009921 -0.181866967534 -924.131592638471 0.005224371449 -924.145189911494 -0.013597273023 -924.146293385519 -0.001103474025 -924.146323410254 -0.000030024735 -924.146338093795 -0.000014683541 -924.146480240777 -0.000142146981 -924.146480051294 0.000000189483 -924.146480634049 -0.000000582756 -924.146480869469 -0.000000235420 -924.146480893664 -0.000000024195 -924.146480895024 -0.000000001360 -924.146480895120 -0.000000000096 -924.146480895202 -0.000000000083 -924.146480895152 0.000000000050 -924.146480895 17 9.192733227924e+02 -5.817660769812e+03 2.137574282784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271933. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.44D+03 2.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.68D+02 2.17D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.42D+00 8.04D-02. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.02D-04 1.64D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.49D-08 1.87D-05. 13 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.05D-11 1.75D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 7.08D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.940 -29.935 341.571 -0.084 0.899 111.490 877.424 -70.777 715.176 -0.243 3.439 184.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5140.300S 2017-07-22T17:30:42.000+02:00 -9.91943 -9.91859 -9.91619 -9.91298 -9.91241 -9.91163 -9.91084 -9.90979 -9.90951 -9.90757 -9.90643 -9.90639 -9.90591 -9.90573 -9.90508 -9.90435 -9.90395 -9.90381 -9.90158 -9.90006 -9.89788 -9.89574 -9.89496 -9.89424 -0.81797 -0.78508 -0.77369 -0.74983 -0.72539 -0.71803 -0.69064 -0.68914 -0.67319 -0.65470 -0.64723 -0.63366 -0.58700 -0.58191 -0.55894 -0.54755 -0.54007 -0.52492 -0.51120 -0.50461 -0.46834 -0.46396 -0.45482 -0.43791 -0.42736 -0.41989 -0.40435 -0.39578 -0.39445 -0.38978 -0.38336 -0.38105 -0.37704 -0.37056 -0.36665 -0.36332 -0.35447 -0.34381 -0.33728 -0.33458 -0.33109 -0.32360 -0.30808 -0.30383 -0.30252 -0.29576 -0.29075 -0.29004 -0.27921 -0.27027 -0.26817 -0.25919 -0.23856 -0.23213 -0.20039 -0.19233 -0.18834 -0.08978 -0.06376 -0.03859 -0.02386 -0.01489 0.01393 0.04012 0.07897 0.08842 0.09197 0.09577 0.09852 0.10384 0.10800 0.11421 0.12049 0.12564 0.12661 0.13156 0.13563 0.14331 0.14933 0.15459 0.15644 0.15850 0.16617 0.17584 0.18437 0.18763 0.19413 0.20158 0.20262 0.20497 0.20891 0.21512 0.21868 0.22235 0.22440 0.22975 0.23880 0.23980 0.25288 0.25595 0.25725 0.26218 0.26440 0.27467 0.27889 0.28152 0.28611 0.28813 0.29603 0.29665 0.30387 0.30982 0.31748 0.32289 0.32438 0.33251 0.33799 0.34091 0.34430 0.34711 0.35173 0.35635 0.35938 0.36634 0.36925 0.37235 0.37667 0.38032 0.38893 0.38963 0.39292 0.39646 0.40011 0.40547 0.40789 0.40923 0.41378 0.42229 0.42384 0.42678 0.43388 0.44159 0.44614 0.44840 0.45613 0.45825 0.46307 0.48189 0.48938 0.49519 0.50122 0.50526 0.50750 0.51274 0.52695 0.54211 0.55568 0.56828 0.57209 0.58279 0.59334 0.59556 0.60360 0.61026 0.61907 0.62350 0.62594 0.63926 0.64518 0.64911 0.65798 0.66990 0.68395 0.69659 0.70299 0.72768 0.74903 0.75540 0.77389 0.83642 0.85657 0.86371 0.86783 0.87805 0.91440 0.92017 0.92781 0.94021 0.94500 0.96239 0.97044 0.97427 0.97950 0.98805 1.00458 1.00987 1.01940 1.02718 1.04788 1.07271 1.09707 1.11162 1.12414 1.12994 1.13621 1.14155 1.16116 1.16886 1.17992 1.18808 1.19316 1.19740 1.21909 1.23011 1.25186 1.25345 1.27782 1.28286 1.29888 1.31858 1.33201 1.38044 1.41693 1.42290 1.44531 1.45980 1.49126 1.50420 22.26228 22.44304 22.47479 22.52401 22.56203 22.57137 22.58714 22.59240 22.61586 22.64150 22.64961 22.65513 22.68000 22.68442 22.69220 22.72152 22.73124 22.73584 22.77547 22.77868 22.80146 22.82018 22.83295 22.88337 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.172929 0.078127 -0.579437 0.378952 -0.520831 -0.576934 -0.427890 0.440853 -0.412277 0.343938 0.208900 -0.687277 0.204889 0.224394 -0.759667 0.525920 -0.397930 -0.436733 -0.373744 -0.487896 -0.272648 -0.241271 -0.259078 -0.250855 0.225462 0.229633 0.217445 0.228358 0.211043 0.206354 0.208305 0.206215 0.231460 0.250114 0.256195 0.251748 0.230172 0.244848 0.224930 0.226794 0.227591 0.228898 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 C C C C C C C C C C C C C C C C C C C C C C C C 0.172929 0.078127 -0.579437 0.378952 -0.065736 -0.131130 -0.010493 0.440853 0.002243 0.343938 0.208900 -0.455817 0.204889 0.224394 -0.509553 0.525920 -0.141735 -0.184985 -0.143571 -0.243049 -0.047718 -0.014476 -0.031487 -0.021957 0.00000 -2.53306651e-01 -3.88279546e-01 2.69750052e-03 4.15939683e+02 -2.99349175e+01 3.41571166e+02 -8.42841979e-02 8.98884774e-01 1.11490098e+02 -7.4893 -3.7630 -0.0005 0.0004 0.0005 2.9060 54.2855 67.9150 77.8091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2659 67.9128 77.8027 104.3569 133.4865 156.9397 160.7193 167.6802 209.2206 277.3349 296.3138 311.0917 320.6060 338.6898 343.6717 362.0792 378.1159 433.5816 447.9586 464.4095 487.4693 500.0864 541.9048 550.6007 566.3586 592.2184 599.5077 614.3990 625.5718 650.8780 665.8842 673.1717 689.7208 750.1582 761.5558 774.1567 779.3832 800.7965 813.9077 829.9788 838.9536 849.5862 871.0087 874.8283 886.5733 895.5685 905.7051 920.4415 936.8550 950.4922 953.1424 964.1940 964.7536 983.6448 989.5535 1003.1068 1031.0184 1038.7388 1075.3145 1083.1289 1101.2325 1107.3419 1130.8711 1135.2239 1155.0114 1165.8321 1175.7200 1180.1106 1188.4535 1212.5536 1224.7826 1250.6014 1254.5539 1268.9325 1270.5429 1307.4328 1316.6727 1323.6416 1329.6837 1342.0283 1344.5971 1352.2220 1382.4844 1397.3294 1410.5836 1420.0416 1430.4154 1450.2278 1453.2012 1457.7896 1468.1263 1471.1740 1472.5022 1475.3066 1483.1618 1534.5293 1578.6140 1599.5586 1610.7490 1615.0445 1622.3684 1635.6273 2952.6017 2953.9001 2977.4626 2980.7290 3015.4400 3022.2749 3041.5153 3049.1279 3119.6693 3121.9959 3123.2435 3124.7824 3130.9979 3135.0196 3145.3721 3153.8540 3162.9165 3168.4388 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