Gaussian 09 GINC-KIMIK2033 CBGUSER 000236371 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.29959999999977 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8242.inp" -scrdir="/scratch/" chk=000236371.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236371 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 12 12 12 12 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 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 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 3 4 11 5 6 12 7 13 8 14 9 15 10 16 8 17 18 10 19 20 12 29 30 21 31 22 32 23 33 24 34 25 35 26 36 27 37 28 38 25 39 26 40 27 41 28 42 43 44 45 46 1.4884 1.4846 1.3465 1.4884 1.4846 1.3465 1.434 1.3851 1.4369 1.3849 1.434 1.3851 1.4369 1.3849 1.4716 1.3842 1.3839 1.4716 1.3842 1.3839 1.4515 1.1021 1.1021 1.4092 1.087 1.4086 1.0925 1.4092 1.087 1.4086 1.0925 1.4089 1.0871 1.4089 1.0872 1.4089 1.0871 1.4089 1.0872 1.3929 1.0891 1.3924 1.089 1.3929 1.0891 1.3924 1.089 1.0891 1.089 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 1 1 7 1 1 8 2 2 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 1 1 12 2 2 11 3 3 21 4 4 22 5 5 23 6 6 24 7 7 25 8 8 26 9 9 27 10 10 28 13 13 25 14 14 26 15 15 27 16 16 28 17 17 21 18 18 22 19 19 23 20 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 28 28 28 4 11 11 6 12 12 7 13 13 8 14 14 9 15 15 10 16 16 8 17 17 7 18 18 10 19 19 9 20 20 12 29 29 11 30 30 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 25 39 39 26 40 40 27 41 41 28 42 42 21 43 43 22 44 44 23 45 45 24 46 46 105.2165 124.1758 130.6077 105.2163 124.1748 130.6089 109.4083 130.351 120.2407 109.2339 131.0633 119.7028 109.4085 130.3508 120.2407 109.2337 131.0637 119.7025 107.9478 120.8844 131.1678 108.1935 121.0582 130.7483 107.9478 120.8844 131.1677 108.1936 121.0583 130.7481 125.865 118.5815 115.5535 125.8664 118.5812 115.5524 118.6028 121.3567 120.0405 119.0632 120.7859 120.1509 118.6028 121.3566 120.0406 119.0634 120.786 120.1506 118.3771 121.2001 120.4228 118.4772 121.1423 120.3805 118.3771 121.2001 120.4228 118.4773 121.1423 120.3804 121.0062 119.1198 119.874 120.9277 119.1453 119.927 121.0063 119.1198 119.874 120.9277 119.1453 119.927 120.8887 119.194 119.9173 120.7709 119.2338 119.9953 120.8887 119.1939 119.9174 120.7708 119.2339 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 3 3 11 11 3 3 4 4 6 6 12 12 5 5 12 12 5 5 6 6 1 1 13 13 1 1 7 7 1 1 14 14 1 1 8 8 2 2 15 15 2 2 9 9 2 2 16 16 2 2 10 10 3 3 17 17 3 3 8 8 4 4 7 7 5 5 19 19 5 5 10 10 6 6 9 9 1 1 29 29 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 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 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 17 17 17 17 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 13 7 13 8 14 8 14 12 29 12 29 9 15 9 15 10 16 10 16 11 30 11 30 8 17 8 17 21 31 21 31 7 18 7 18 22 32 22 32 10 19 10 19 23 33 23 33 9 20 9 20 24 34 24 34 4 18 4 18 25 35 25 35 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 2 30 2 30 25 39 25 39 26 40 26 40 27 41 27 41 28 42 28 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 17 43 17 43 18 44 18 44 19 45 19 45 20 46 20 46 -0.0004 -179.9994 -179.9997 0.0013 0.0002 -179.999 179.9993 0.0001 -179.9972 0.0019 0.0037 -179.9971 -0.0004 -179.9993 -179.9997 0.0015 0.0001 -179.9989 179.9993 0.0003 -179.9971 0.0019 0.0038 -179.9971 0.0005 -179.9989 179.9996 0.0003 179.9986 -0.0016 -0.0003 179.9995 0.0002 -179.999 179.9995 0.0003 179.999 -0.0011 -0.0001 179.9998 0.0006 -179.9986 179.9996 0.0004 179.9984 -0.0019 -0.0003 179.9994 0.0002 -179.9988 179.9994 0.0004 179.9988 -0.0014 -0.0001 179.9996 -0.0004 179.9987 179.9989 -0.0021 0.0 -179.9998 -179.9992 0.0009 -0.0003 179.9996 -179.9993 0.0007 -0.0005 179.9984 179.9985 -0.0026 -0.0002 -179.9999 -179.9992 0.0012 -0.0004 179.9996 -179.9991 0.0009 -179.9703 0.0306 0.0305 -179.9685 0.0001 -179.9999 -179.9997 0.0003 0.0 -179.9996 -179.9999 0.0005 0.0 -179.9999 -179.9997 0.0004 0.0 -179.9996 -179.9998 0.0006 -0.0002 179.9995 179.9996 -0.0006 0.0002 -179.9998 -179.9998 0.0002 -0.0001 179.9996 179.9996 -0.0007 0.0002 -180.0 -179.9998 0.0 0.0002 -179.9996 -179.9999 0.0004 0.0 -180.0 179.9996 -0.0004 0.0002 -179.9995 -179.9999 0.0004 0.0 -179.9998 179.9996 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 17089 LenP2D= 52971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.06D-05 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01167 0.01167 0.01408 0.01502 0.01502 0.01624 0.01624 0.01695 0.01695 0.01732 0.01732 0.01746 0.01746 0.01808 0.01808 0.02035 0.02035 0.02040 0.02040 0.02079 0.02079 0.02084 0.02084 0.02085 0.02085 0.02091 0.02091 0.02095 0.02095 0.02133 0.02133 0.02137 0.02137 0.02172 0.02172 0.02177 0.02177 0.02188 0.02188 0.02192 0.02192 0.02796 0.02796 0.13602 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16046 0.16297 0.21988 0.22000 0.22000 0.22000 0.22000 0.22500 0.22599 0.22604 0.22666 0.22994 0.24327 0.24489 0.24536 0.24636 0.24926 0.25000 0.25000 0.25000 0.25090 0.29070 0.30378 0.32218 0.32617 0.33167 0.33449 0.34328 0.34521 0.34724 0.34919 0.34919 0.34920 0.34924 0.34928 0.34928 0.34928 0.34963 0.35013 0.35138 0.35143 0.35153 0.35156 0.35158 0.35207 0.36088 0.36129 0.36789 0.37648 0.38287 0.39251 0.41450 0.41463 0.41493 0.41602 0.42706 0.43284 0.43327 0.43653 0.45106 0.45710 0.45799 0.45974 0.46933 0.46957 0.46970 0.47193 0.47957 0.48015 0.48116 0.48447 0.55767 0.56870 RFO step: Lambda=-8.45822333D-06. 1 2 0.00090858 0.00000069 0.00000059 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 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 2.80994 2.81391 2.62568 2.80994 2.81392 2.62568 2.70607 2.66616 2.72163 2.67252 2.70607 2.66616 2.72163 2.67252 2.78516 2.66059 2.65896 2.78516 2.66059 2.65896 2.71457 2.06792 2.06792 2.67567 2.07133 2.67639 2.06435 2.67567 2.07133 2.67639 2.06435 2.67753 2.07054 2.67591 2.07052 2.67753 2.07054 2.67591 2.07052 2.67969 2.07038 2.67554 2.07025 2.67969 2.07038 2.67554 2.07025 2.07059 2.07059 2.07059 2.07059 1.84611 2.13509 2.30198 1.84611 2.13508 2.30199 1.90764 2.28047 2.09508 1.89249 2.31428 2.07642 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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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 3 4 11 5 6 12 7 13 8 14 9 15 10 16 8 17 18 10 19 20 12 29 30 21 31 22 32 23 33 24 34 25 35 26 36 27 37 28 38 25 39 26 40 27 41 28 42 43 44 45 46 1.487 1.4891 1.3895 1.487 1.4891 1.3895 1.432 1.4109 1.4402 1.4142 1.432 1.4109 1.4402 1.4142 1.4738 1.4079 1.4071 1.4738 1.4079 1.4071 1.4365 1.0943 1.0943 1.4159 1.0961 1.4163 1.0924 1.4159 1.0961 1.4163 1.0924 1.4169 1.0957 1.416 1.0957 1.4169 1.0957 1.416 1.0957 1.418 1.0956 1.4158 1.0955 1.418 1.0956 1.4158 1.0955 1.0957 1.0957 1.0957 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 4 5 5 6 1 1 7 1 1 8 2 2 9 2 2 10 3 3 8 4 4 7 5 5 10 6 6 9 1 1 12 2 2 11 3 3 21 4 4 22 5 5 23 6 6 24 7 7 25 8 8 26 9 9 27 10 10 28 13 13 25 14 14 26 15 15 27 16 16 28 17 17 21 18 18 22 19 19 23 20 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 28 28 28 4 11 11 6 12 12 7 13 13 8 14 14 9 15 15 10 16 16 8 17 17 7 18 18 10 19 19 9 20 20 12 29 29 11 30 30 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 25 39 39 26 40 40 27 41 41 28 42 42 21 43 43 22 44 44 23 45 45 24 46 46 105.7744 122.3317 131.894 105.7743 122.3313 131.8944 109.2995 130.6611 120.0394 108.4315 132.5983 118.9702 109.2995 130.661 120.0394 108.4314 132.5986 118.97 107.9019 120.8923 131.2058 108.5928 121.278 130.1292 107.9019 120.8923 131.2058 108.5928 121.2781 130.1291 128.0201 115.4226 116.5572 128.0205 115.4225 116.557 119.0651 121.429 119.5058 119.6267 121.9233 118.4501 119.0651 121.429 119.5059 119.6268 121.9234 118.4498 118.7504 121.1227 120.1269 119.0016 120.8356 120.1627 118.7504 121.1227 120.1269 119.0017 120.8356 120.1627 120.6709 119.6451 119.684 120.8448 119.4092 119.7461 120.6708 119.6451 119.684 120.8448 119.4092 119.746 120.5819 119.7603 119.6578 120.2787 119.8746 119.8468 120.5819 119.7603 119.6578 120.2786 119.8746 119.8468 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 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 4 4 11 11 3 3 11 11 3 3 4 4 6 6 12 12 5 5 12 12 5 5 6 6 1 1 13 13 1 1 7 7 1 1 14 14 1 1 8 8 2 2 15 15 2 2 9 9 2 2 16 16 2 2 10 10 3 3 17 17 3 3 8 8 4 4 7 7 5 5 19 19 5 5 10 10 6 6 9 9 1 1 29 29 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 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 22 22 22 22 23 23 23 23 24 24 24 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 17 17 17 17 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 13 7 13 8 14 8 14 12 29 12 29 9 15 9 15 10 16 10 16 11 30 11 30 8 17 8 17 21 31 21 31 7 18 7 18 22 32 22 32 10 19 10 19 23 33 23 33 9 20 9 20 24 34 24 34 4 18 4 18 25 35 25 35 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 2 30 2 30 25 39 25 39 26 40 26 40 27 41 27 41 28 42 28 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 17 43 17 43 18 44 18 44 19 45 19 45 20 46 20 -0.0032 179.9995 179.9971 -0.0002 0.0033 -179.9946 -179.9971 0.0051 -179.9891 0.004 0.0112 -179.9956 -0.0032 179.9995 179.9971 -0.0002 0.0033 -179.9945 -179.9971 0.0051 -179.9891 0.004 0.0113 -179.9956 0.0019 -179.9983 179.9995 -0.0006 179.9979 -0.0015 0.0007 -179.9987 -0.0022 179.9991 179.996 -0.0026 180.0004 0.0021 0.0027 -179.9956 0.0019 -179.9983 179.9995 -0.0006 179.9978 -0.0016 0.0007 -179.9987 -0.0022 179.9992 179.996 -0.0026 180.0003 0.0021 0.0027 -179.9956 0.0002 179.9987 -179.9996 -0.0011 0.0002 180.0002 180.0 0.0 0.0008 -180.0 -179.9975 0.0017 0.0002 179.9986 -179.9996 -0.0012 0.0002 180.0002 180.0 0.0 0.0008 -180.0 -179.9974 0.0018 -179.9868 0.0201 0.0201 -179.9729 -0.0004 179.9999 179.999 -0.0007 -0.001 -180.0002 179.9973 -0.0019 -0.0004 179.9999 179.999 -0.0007 -0.001 -180.0002 179.9973 -0.0018 0.0001 -180.0001 -179.9999 -0.0001 0.0009 179.9996 -179.9983 0.0004 0.0001 -180.0001 -179.9999 -0.0001 0.0009 179.9996 -179.9983 0.0004 0.0 -179.9998 179.9997 -0.0001 -0.0009 -179.9995 179.9983 -0.0004 0.0 -179.9998 179.9997 -0.0001 -0.0008 -179.9995 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.29959999999977 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733572 0.000000 1.488432 4.997731 0.000000 1.484604 4.509993 2.362085 0.000000 4.997704 1.488432 6.359690 5.497034 0.000000 4.510047 1.484610 5.497135 5.581139 2.362086 0.000000 2.385420 6.117103 1.433980 2.355961 7.369235 6.794405 0.000000 2.382050 5.875781 2.349963 1.436888 6.923098 6.836631 1.471567 0.000000 6.117102 2.385423 7.369276 6.794325 1.433980 2.355962 8.501693 8.197731 0.000000 5.875821 2.382054 6.923193 6.836603 2.349961 1.436890 8.197796 8.152231 1.471564 0.000000 1.346526 2.491997 2.506039 2.572832 3.872466 3.163635 3.672772 3.700412 4.868637 4.537613 0.000000 2.491980 1.346529 3.872463 3.163578 2.506029 2.572851 4.868613 4.537564 3.672771 3.700423 1.451456 0.000000 2.608397 5.485188 1.385127 3.727071 6.944457 5.621852 2.444495 3.663977 7.751485 7.051717 3.142189 4.593586 0.000000 2.612141 4.507079 3.729474 1.384922 5.145943 5.815834 3.665336 2.440232 6.547628 6.887796 3.270845 3.243810 5.072558 0.000000 5.485122 2.608395 6.944406 5.621700 1.385127 3.727073 7.751381 7.051557 2.444495 3.663975 4.593566 3.142170 7.735745 4.935248 0.000000 4.507189 2.612151 5.146116 5.815902 3.729477 1.384923 6.547790 6.887905 3.665335 2.440230 3.243901 3.270881 4.935473 6.351028 5.072563 0.000000 3.698970 7.396114 2.451565 3.716292 8.696403 7.948557 1.384227 2.600644 9.779495 9.374539 4.913977 6.190406 2.842125 4.974329 9.124545 7.539250 0.000000 3.696372 6.950007 3.708786 2.455951 7.839843 8.033637 2.596033 1.383921 9.186701 9.290335 4.963483 5.604749 4.972019 2.837150 7.758527 8.192409 3.286100 0.000000 7.396101 3.698972 8.696431 7.948455 2.451565 3.716293 9.779474 9.374446 1.384228 2.600642 6.190424 4.913972 9.124643 7.539059 2.842125 4.974327 11.082871 10.276747 0.000000 6.950072 3.696377 7.839978 8.033634 3.708784 2.455953 9.186809 9.290370 2.596029 1.383921 5.604813 4.963499 7.758737 8.192317 4.972016 2.837147 10.276894 10.487750 3.286093 0.000000 3.842570 6.894163 2.402743 4.701680 8.353122 6.985304 2.781944 4.231264 9.150180 8.405470 4.534460 5.984715 1.409164 6.085904 9.124672 6.201260 2.437246 5.350983 10.526184 9.038263 0.000000 3.846231 5.848293 4.702600 2.407758 6.335146 7.197477 4.232179 2.781196 7.762314 8.217073 4.656439 4.625725 6.086635 1.408562 5.907546 7.759557 5.353540 2.435381 8.647517 9.544175 6.911263 0.000000 6.894097 3.842570 8.353073 6.985142 2.402744 4.701682 9.150069 8.405294 2.781944 4.231262 5.984698 4.534441 9.124681 6.201018 1.409164 6.085907 10.526079 9.038025 2.437246 5.350979 10.518991 7.041579 0.000000 5.848416 3.846241 6.335351 7.197556 4.702602 2.407762 7.762512 8.217205 4.232177 2.781196 4.625819 4.656474 5.907821 7.759557 6.086638 1.408562 8.647759 9.544289 5.353536 2.435379 7.041890 9.168096 6.911264 0.000000 4.259510 7.720290 2.789911 4.698328 9.122255 8.017329 2.398903 3.826956 10.057911 9.453116 5.250167 6.653222 2.438922 6.046819 9.733869 7.374389 1.408866 4.670859 11.410827 10.195972 1.392948 6.607971 11.142706 8.315068 0.000000 4.261514 6.924557 4.695840 2.797006 7.570435 8.178746 3.825641 2.399909 8.980163 9.306446 5.341725 5.626693 6.047028 2.436987 7.245233 8.565640 4.671992 1.408889 9.936113 10.590170 6.607321 1.392414 8.414651 9.961408 6.036729 0.000000 7.720247 4.259511 9.122241 8.017190 2.789912 4.698330 10.057839 9.452972 2.398904 3.826954 6.653222 5.250154 9.733922 7.374163 2.438921 6.046820 11.410768 10.195766 1.408867 4.670854 11.142758 8.314775 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6.791739 2.161786 6.449550 8.268702 6.922904 3.438713 1.901728 4.353122 3.037196 5.955454 5.907254 0.000000 4.565714 8.393009 3.469335 4.291785 9.609618 9.059851 2.185738 2.950118 10.770867 10.470732 5.877612 7.100850 3.956811 5.405534 9.909751 8.763666 1.095680 3.147972 12.056051 11.460776 3.453845 5.503071 11.295001 9.928401 2.183228 4.554672 12.286531 11.209575 6.136684 7.149127 5.052701 6.412752 9.208288 7.781235 0.000000 4.556518 8.132983 4.259035 3.477818 9.047681 9.166459 2.924513 2.181918 10.385327 10.449757 5.924798 6.744192 5.383984 3.951626 8.971685 9.274977 3.132879 1.095671 11.504461 11.648059 5.488732 3.448716 10.246888 10.610472 4.542125 2.182833 11.432985 11.715526 6.602102 6.387497 6.385473 5.043326 8.072611 8.476724 2.618259 0.000000 8.393007 4.565714 9.609633 9.059821 3.469335 4.291786 10.770867 10.470707 2.185738 2.950118 7.100857 5.877611 9.909792 8.763604 3.956811 5.405533 12.056060 11.460733 1.095680 3.147969 11.295046 9.928323 3.453845 5.503069 12.286561 11.209508 2.183228 4.554669 7.149149 6.136675 9.208345 7.781159 5.052700 6.412752 12.956596 12.515459 0.000000 8.132999 4.556519 9.047720 9.166452 4.259033 3.477819 10.385357 10.449762 2.924511 2.181918 6.744210 5.924803 8.971751 9.274937 5.383981 3.951625 11.504506 11.648051 3.132875 1.095671 10.246965 10.610422 5.488729 3.448714 11.433051 11.715492 4.542121 2.182832 6.387532 6.602101 8.072691 8.476664 6.385471 5.043324 12.515497 12.613942 2.618255 0.000000 4.793774 7.483184 3.429660 5.784982 8.961507 7.397583 3.911126 5.361504 9.653099 8.791120 5.276616 6.694449 2.177088 7.195054 9.839208 6.476311 3.450532 6.487504 11.060429 9.319953 1.095599 8.064995 11.224800 7.176530 2.179422 7.765715 11.775650 8.589718 4.700375 7.373285 2.497658 7.767712 9.579885 5.387321 4.352557 6.539597 11.688417 10.412342 0.000000 4.815218 6.469940 5.785621 3.436404 6.683240 7.902489 5.362246 3.907613 8.111297 8.765139 5.515231 5.320605 7.190437 2.174818 5.992943 8.663118 6.492192 3.445758 8.840703 10.155947 8.064904 1.095527 6.944173 10.070465 7.766742 2.178055 8.316304 10.743044 6.591835 4.367478 7.744550 2.474659 4.909455 8.324965 6.553475 4.349981 9.933924 10.877860 9.137358 0.000000 7.483154 4.793773 8.961480 7.397522 3.429660 5.784982 9.653051 8.791051 3.911126 5.361504 6.694436 5.276606 9.839201 6.476222 2.177089 7.195056 11.060381 9.319861 3.450532 6.487502 11.224788 7.176414 1.095599 8.064995 11.775619 8.589603 2.179422 7.765714 7.373283 4.700357 9.579898 5.387234 2.497660 7.767718 11.688356 10.412248 4.352556 6.539594 11.968829 6.769738 0.000000 6.469989 4.815224 6.683320 7.902528 5.785622 3.436405 8.111379 8.765199 5.362246 3.907612 5.320642 5.515248 5.993048 8.663130 7.190438 2.174818 8.840803 10.156003 6.492190 3.445757 6.944295 10.070480 8.064904 1.095527 8.316422 10.743079 7.766741 2.178055 4.367527 6.591851 4.909563 8.324951 7.744551 2.474655 9.934023 10.877929 6.553472 4.349979 6.769874 10.741987 9.137359 0.000000 5.387028 8.865113 3.920332 5.778373 10.263239 9.134151 3.425715 4.784359 11.197125 10.572200 6.375915 7.787041 3.450296 7.123121 10.875523 8.461958 2.179305 5.449983 12.574645 11.308358 2.179228 7.578643 12.291426 9.367129 1.095708 6.859900 13.070843 10.754697 6.190785 8.170985 4.346094 7.969736 10.380547 7.380795 2.510708 5.099978 13.337616 12.401831 2.502767 8.669775 12.869370 9.098892 0.000000 5.400423 8.179779 5.766240 3.937009 8.713004 9.475503 4.775587 3.427288 10.137431 10.553568 6.538551 6.855716 7.114300 3.451754 8.248105 9.944443 5.446420 2.179767 11.030411 11.886640 7.574876 2.179292 9.322670 11.353077 6.856194 1.095709 10.653758 12.246777 7.477936 6.134695 7.949114 4.333164 7.205490 9.363749 5.105912 2.512334 12.107331 12.726565 8.666048 2.504702 9.232925 11.838245 7.536534 0.000000 8.865095 5.387027 10.263231 9.134102 3.920332 5.778374 11.197098 10.572149 3.425715 4.784359 7.787038 6.375909 10.875540 8.461878 3.450296 7.123121 12.574623 11.308283 2.179305 5.449981 12.291443 9.367025 2.179228 7.578642 13.070842 10.754598 1.095708 6.859897 8.170996 6.190770 10.380584 7.380709 4.346095 7.969739 13.337581 12.401758 2.510708 5.099973 12.869401 9.098765 2.502767 8.669773 14.160402 11.496953 0.000000 8.179815 5.400427 8.713069 9.475522 5.766240 3.937012 10.137493 10.553606 4.775586 3.427288 6.855746 6.538563 8.248198 9.944430 7.114299 3.451754 11.030492 11.886669 5.446417 2.179767 9.322781 11.353060 7.574874 2.179292 10.653861 12.246781 6.856191 1.095709 6.134741 7.477944 7.205591 9.363711 7.949113 4.333161 12.107409 12.726605 5.105908 2.512333 9.233054 11.838211 8.666046 2.504702 11.497066 13.320813 7.536529 0.000000 0.2895223 0.0996944 0.0741586 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= 302 302 302 303 304 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 108522 LenC2= 16971 LenP2D= 52447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.05D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1075.98187373263 -1076.10379690145 -0.121923168821 -1076.28855325236 -0.184756350908 -1076.28281172615 0.005741526211 -1076.31564692794 -0.032835201791 -1076.31606067139 -0.000413743455 -1076.31611431325 -0.000053641858 -1076.31614447684 -0.000030163594 -1076.31614926340 -0.000004786557 -1076.31615541298 -0.000006149576 -1076.31613480787 0.000020605106 -1076.31612440177 0.000010406104 -1076.31613061292 -0.000006211155 -1076.31612936394 0.000001248985 -1076.31601112261 0.000118241328 -1076.31613778846 -0.000126665850 -1076.31613772911 0.000000059354 -1076.31613780229 -0.000000073183 -1076.31613780718 -0.000000004891 -1076.31613780903 -0.000000001850 -1076.31613780916 -0.000000000130 -1076.31613780915 0.000000000011 -1076.31613780917 -0.000000000025 -1076.31613781 23 1.071851523026e+03 -6.878999291777e+03 2.540303383222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. -1.25867798e-05 -3.61503965e-06 -3.63175493e-05 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 6 6 6 6 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 -0.039663432 0.005473346 -0.000002704 0.039661953 -0.005474266 -0.000002590 0.002448730 0.018409746 -0.000004571 -0.004048554 -0.016716826 0.000004157 -0.002446910 -0.018408879 -0.000004259 0.004046928 0.016718031 0.000003794 0.015417935 0.008314449 0.000000749 0.009715342 -0.014940236 0.000004465 -0.015417009 -0.008313812 0.000001162 -0.009716750 0.014938938 0.000004108 0.039448396 -0.007142427 0.000008962 -0.039444781 0.007138363 0.000009025 0.001175620 -0.010750477 0.000002515 0.009772128 0.013299684 -0.000001595 -0.001176300 0.010749820 0.000002230 -0.009774324 -0.013297924 -0.000001319 -0.010143605 -0.002577700 -0.000001353 -0.007852580 0.006871152 -0.000002571 0.010142768 0.002578897 -0.000001731 0.007852964 -0.006870754 -0.000002272 0.010005827 -0.012605942 0.000004805 0.013691199 0.007133245 0.000000887 -0.010007424 0.012606330 0.000004619 -0.013691056 -0.007133697 0.000001053 -0.015191040 0.002525458 -0.000002586 -0.014298699 0.004139915 -0.000003382 0.015192590 -0.002526240 -0.000002357 0.014298542 -0.004138845 -0.000003538 -0.007189476 0.008478537 -0.000000200 0.007192327 -0.008480947 -0.000000144 0.004711684 -0.003801177 0.000002428 -0.004398276 0.005845715 -0.000006850 -0.004711382 0.003801115 0.000002451 0.004396355 -0.005843075 -0.000006866 -0.005164382 0.002411079 -0.000001110 -0.005538153 -0.000132637 -0.000000673 0.005164511 -0.002410851 -0.000001012 0.005538254 0.000133031 -0.000000740 -0.000753720 -0.004525938 0.000001111 0.001306180 0.004353789 -0.000000820 0.000753533 0.004525869 0.000001033 -0.001306033 -0.004353858 -0.000000816 -0.003610718 -0.002908215 0.000000072 -0.002139892 0.004196291 -0.000001889 0.003610338 0.002908409 0.000000067 0.002140390 -0.004196489 -0.000001745 0.039663432 0.009631976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.33060197999 -1076.33062419429 -0.000022214299 -1076.33061993962 0.000004254665 -1076.33063603952 -0.000016099899 -1076.33063967535 -0.000003635831 -1076.33064164500 -0.000001969648 -1076.33064980635 -0.000008161346 -1076.33073136243 -0.000081556087 -1076.33078110347 -0.000049741037 -1076.33078108856 0.000000014913 -1076.33078111156 -0.000000023007 -1076.33078111298 -0.000000001412 -1076.33078111401 -0.000000001034 -1076.33078111408 -0.000000000075 -1076.33078111420 -0.000000000118 -1076.33078111 15 1.070647631215e+03 -6.822823760232e+03 2.512916101782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 V V V V V V V V V -9.929320 -9.929318 -9.920460 -9.920207 -9.918617 -9.918612 -9.915871 -9.915867 -9.914634 -9.914629 -9.913969 -9.913968 -9.913927 -9.913922 -9.912662 -9.912660 -9.912285 -9.912282 -9.911164 -9.911161 -9.910712 -9.910710 -9.910490 -9.910487 -9.910385 -9.910384 -9.910167 -9.910164 -0.817423 -0.815489 -0.771092 -0.770974 -0.750722 -0.734923 -0.717176 -0.702102 -0.684418 -0.678978 -0.678075 -0.652037 -0.651349 -0.646146 -0.604076 -0.585157 -0.570948 -0.556573 -0.535442 -0.534091 -0.525848 -0.522511 -0.511049 -0.495725 -0.466839 -0.466052 -0.452124 -0.445363 -0.435279 -0.431444 -0.413353 -0.411907 -0.400773 -0.400254 -0.388959 -0.387616 -0.382841 -0.379560 -0.377987 -0.372984 -0.370069 -0.365714 -0.363834 -0.361759 -0.346311 -0.324191 -0.318876 -0.318776 -0.318525 -0.316426 -0.314734 -0.306028 -0.300611 -0.297981 -0.294299 -0.285129 -0.278179 -0.259212 -0.255996 -0.233337 -0.230621 -0.230242 -0.199346 -0.199279 -0.184692 -0.120149 -0.064558 -0.063845 -0.050306 -0.033470 -0.033279 -0.004527 -0.003376 0.013973 0.042849 0.053128 0.063680 0.095854 0.096905 0.102476 0.103110 0.112989 0.117834 0.118456 0.118949 0.125620 0.127020 0.127330 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17439 0.81366 0.75276 0.46890 0.93247 0.89130 0.76022 -0.14303 -0.25513 0.22299 1.17439 0.81366 0.75276 0.46890 0.93247 0.89130 0.76022 -0.14302 -0.25513 0.22299 1.17434 0.81370 0.75004 0.47717 0.90390 0.92743 0.77869 0.03270 -0.09548 0.22939 1.17433 0.81371 0.74883 0.48423 0.90799 0.91378 0.78522 -0.07676 -0.08459 0.21872 1.17434 0.81370 0.75004 0.47717 0.90390 0.92743 0.77869 0.03270 -0.09548 0.22939 1.17433 0.81371 0.74883 0.48423 0.90799 0.91378 0.78522 -0.07676 -0.08459 0.21872 1.17433 0.81371 0.75219 0.45006 0.93091 0.90739 0.77587 -0.12048 -0.05119 0.21909 1.17434 0.81371 0.75288 0.45323 0.91888 0.91763 0.77175 -0.10125 -0.05905 0.22198 1.17433 0.81371 0.75219 0.45006 0.93091 0.90739 0.77587 -0.12048 -0.05119 0.21909 1.17434 0.81371 0.75288 0.45323 0.91888 0.91763 0.77175 -0.10125 -0.05905 0.22198 1.17434 0.81378 0.75041 0.56235 0.92631 0.94227 0.75125 0.00870 0.14821 0.23847 1.17434 0.81378 0.75041 0.56235 0.92630 0.94227 0.75125 0.00869 0.14820 0.23847 1.17436 0.81400 0.75012 0.56114 0.93450 0.92381 0.75936 0.16812 0.04591 0.24165 1.17437 0.81396 0.75144 0.55441 0.94184 0.91663 0.75722 0.20592 -0.01825 0.24725 1.17436 0.81400 0.75012 0.56114 0.93450 0.92381 0.75936 0.16812 0.04591 0.24165 1.17437 0.81396 0.75144 0.55441 0.94184 0.91663 0.75722 0.20592 -0.01825 0.24725 1.17436 0.81402 0.74940 0.56001 0.93735 0.92092 0.76161 0.14564 0.09590 0.24355 1.17435 0.81401 0.74856 0.57069 0.94320 0.91615 0.76198 0.19475 0.05008 0.24353 1.17436 0.81402 0.74940 0.56001 0.93735 0.92092 0.76161 0.14564 0.09590 0.24355 1.17435 0.81401 0.74856 0.57069 0.94320 0.91615 0.76198 0.19475 0.05009 0.24353 1.17441 0.81412 0.75402 0.52985 0.90631 0.93768 0.75850 -0.02423 0.15593 0.24984 1.17440 0.81410 0.75253 0.53445 0.91269 0.93297 0.75912 0.00590 0.14161 0.24926 1.17441 0.81412 0.75402 0.52985 0.90631 0.93768 0.75850 -0.02423 0.15593 0.24984 1.17440 0.81410 0.75253 0.53445 0.91269 0.93297 0.75912 0.00590 0.14161 0.24926 1.17442 0.81412 0.75566 0.52866 0.93125 0.91574 0.75118 0.11335 0.00826 0.24767 1.17442 0.81411 0.75554 0.53723 0.92103 0.92883 0.74905 0.03607 0.07566 0.24559 1.17442 0.81412 0.75566 0.52866 0.93125 0.91574 0.75118 0.11335 0.00827 0.24767 1.17442 0.81411 0.75554 0.53723 0.92103 0.92883 0.74905 0.03607 0.07565 0.24559 0.52195 0.26686 0.52195 0.26687 0.51750 0.24847 0.52114 0.25525 0.51750 0.24847 0.52114 0.25524 0.51638 0.23732 0.51638 0.23493 0.51638 0.23732 0.51638 0.23493 0.51581 0.25661 0.51589 0.25673 0.51581 0.25661 0.51589 0.25673 0.51578 0.25535 0.51577 0.25480 0.51578 0.25535 0.51577 0.25480 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 C C C C 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 0.381468 0.381462 0.008121 0.114530 0.008117 0.114540 0.148130 0.135900 0.148127 0.135899 -0.316099 -0.316088 -0.372971 -0.344787 -0.372969 -0.344794 -0.402756 -0.417305 -0.402755 -0.417305 -0.256431 -0.277032 -0.256432 -0.277029 -0.240333 -0.237524 -0.240333 -0.237524 0.211186 0.211181 0.234034 0.223611 0.234033 0.223613 0.246303 0.248696 0.246303 0.248696 0.227579 0.227381 0.227579 0.227381 0.228871 0.229428 0.228871 0.229428 0.00000 -1.50862304e-06 -2.55910286e-06 1.73677234e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -134.9156 -135.4246 -175.1801 -0.6101 0.0000 -0.0002 13.5911 13.0822 -26.6733 -0.6101 0.0000 -0.0002 0.0018 0.0142 0.1250 0.0007 0.0046 0.0403 0.0008 0.0062 0.0196 0.0414 -11886.0064 -4339.0086 -198.4782 202.7629 -0.0040 201.3430 0.0076 -0.0074 0.0145 -2693.6022 -2605.9711 -977.4464 0.0007 -0.0016 90.2383 0 -1076.3307811 9.288E-9 3.184E-4 10.1046662,9.7262685,-19.8309347,-0.4536141,0.0000274,-0.000154 C01 [X(C28H18)] -0.0000015 -0.0000026 0.0000017 @ -0.001089345 -0.000148230 -0.000001925 0.001088750 0.000147433 -0.000001951 0.000481355 0.000432098 0.000001626 0.000322730 -0.000279801 0.000001179 -0.000481046 -0.000431736 0.000001660 -0.000322637 0.000280018 0.000001178 -0.000127745 -0.000021082 -0.000000073 -0.000023814 0.000112389 -0.000000499 0.000127688 0.000021130 -0.000000009 0.000023592 -0.000112360 -0.000000594 0.001493593 0.000285438 0.000001171 -0.001492787 -0.000285675 0.000001180 -0.000502177 -0.000392151 0.000000341 -0.000256184 0.000369317 0.000000913 0.000502425 0.000392135 0.000000328 0.000255923 -0.000368655 0.000000957 -0.000069292 -0.000442648 -0.000000171 0.000052292 0.000400216 -0.000000466 0.000069342 0.000442795 -0.000000169 -0.000052199 -0.000400063 -0.000000440 0.000670109 -0.000011854 0.000000030 0.000607379 -0.000263756 -0.000000189 -0.000670364 0.000011856 0.000000026 -0.000607385 0.000263731 -0.000000186 -0.000326235 0.000543673 -0.000000194 -0.000500660 -0.000338570 -0.000000042 0.000326392 -0.000543792 -0.000000208 0.000500808 0.000338474 -0.000000044 -0.000259028 0.000100893 -0.000000694 0.000259672 -0.000102129 -0.000000679 -0.000027369 0.000097088 -0.000000073 -0.000091451 0.000055109 -0.000001291 0.000027453 -0.000096909 -0.000000063 0.000090392 -0.000054536 -0.000001312 0.000085261 0.000040277 0.000000243 0.000067236 -0.000072930 0.000000101 -0.000085252 -0.000040289 0.000000243 -0.000067257 0.000073044 0.000000091 -0.000172425 0.000042971 -0.000000123 -0.000143059 0.000025849 -0.000000080 0.000172406 -0.000042968 -0.000000122 0.000142958 -0.000025806 -0.000000088 0.000112285 -0.000118383 -0.000000006 0.000144015 0.000051788 0.000000211 -0.000112294 0.000118387 -0.000000012 -0.000144049 -0.000051785 0.000000224 336.29959999999977 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236371 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C28H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8776.inp" -scrdir="/scratch/" chk=000236371-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 000236371 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 12 12 12 12 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 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 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 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| 0.001404 0.000322 0.007844 0.002217 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.038341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2162.9292792643 316 744 316 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.29959999999977 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834486 0.000000 1.486956 5.058177 0.000000 1.489058 4.658072 2.373220 0.000000 5.058168 1.486956 6.394451 5.601385 0.000000 4.658088 1.489060 5.601416 5.755582 2.373220 0.000000 2.380992 6.207645 1.431989 2.366440 7.432775 6.914899 0.000000 2.376478 6.008860 2.349532 1.440226 7.023281 6.992256 1.473841 0.000000 6.207643 2.380993 7.432787 6.914873 1.431988 2.366440 8.585141 8.311584 0.000000 6.008871 2.376479 7.023309 6.992247 2.349531 1.440226 8.311604 8.294875 1.473840 0.000000 1.389451 2.540242 2.520226 2.628877 3.889051 3.268662 3.699525 3.743353 4.919107 4.628345 0.000000 2.540238 1.389451 3.889051 3.268645 2.520222 2.628884 4.919102 4.628331 3.699524 3.743356 1.436488 0.000000 2.633539 5.508128 1.410874 3.764072 6.955378 5.684947 2.462503 3.687746 7.791784 7.122261 3.151072 4.585389 0.000000 2.658593 4.729454 3.773096 1.414238 5.319054 6.053721 3.697800 2.459148 6.727751 7.102056 3.374110 3.425109 5.143810 0.000000 5.508105 2.633538 6.955361 5.684899 1.410874 3.764072 7.791750 7.122210 2.462503 3.687745 4.585379 3.151064 7.736049 5.054549 0.000000 4.729492 2.658598 5.319112 6.053746 3.773099 1.414239 6.727806 7.102095 3.697799 2.459146 3.425142 3.374125 5.054624 6.645962 5.143812 0.000000 3.717964 7.492711 2.470446 3.749655 8.772322 8.069449 1.407923 2.624577 9.873320 9.493505 4.955274 6.252143 2.861160 5.025312 9.184171 7.709957 0.000000 3.717153 7.131352 3.728756 2.481599 7.991400 8.229638 2.612506 1.407060 9.346055 9.473355 5.037364 5.742690 5.012267 2.855963 7.881739 8.440976 3.308243 0.000000 7.492705 3.717965 8.772329 8.069416 2.470446 3.749656 9.873313 9.493476 1.407923 2.624576 6.252146 4.955271 9.184202 7.709892 2.861160 5.025311 11.190379 10.439792 0.000000 7.131372 3.717155 7.991442 8.229637 3.728754 2.481600 9.346089 9.473367 2.612503 1.407060 5.742710 5.037369 7.881806 8.440943 5.012265 2.855961 10.439839 10.707186 3.308240 0.000000 3.873768 6.922112 2.436450 4.748267 8.371276 7.041847 2.815573 4.267584 9.192122 8.471162 4.552964 5.989346 1.415904 6.162328 9.137195 6.299249 2.462275 5.397695 10.588662 9.151909 0.000000 3.894167 6.091494 4.747486 2.446682 6.544073 7.449587 4.268249 2.812102 7.972033 8.450658 4.764419 4.821960 6.157631 1.416287 6.076652 8.062134 5.402644 2.455900 8.851130 9.808646 6.987047 0.000000 6.922088 3.873767 8.371258 7.041793 2.436450 4.748267 9.192085 8.471105 2.815574 4.267584 5.989337 4.552955 9.137197 6.299166 1.415903 6.162329 10.588627 9.151830 2.462277 5.397693 10.542286 7.188170 0.000000 6.091535 3.894172 6.544140 7.449615 4.747488 2.446685 7.972099 8.450704 4.268248 2.812102 4.821992 4.764433 6.076743 8.062133 6.157633 1.416286 8.851210 9.808686 5.402642 2.455899 7.188274 9.478339 6.987048 0.000000 4.292647 7.791916 2.824689 4.743531 9.179036 8.114903 2.430813 3.859176 10.135715 9.555034 5.290158 6.695897 2.462513 6.114616 9.779985 7.515681 1.416885 4.702788 11.506257 10.343859 1.418031 6.671256 11.195887 8.497272 0.000000 4.306473 7.160156 4.734413 2.841362 7.777630 8.423303 3.854589 2.432479 9.190001 9.536632 5.447439 5.815418 6.107753 2.463061 7.421597 8.858895 4.704617 1.416028 10.145951 10.852588 6.670155 1.415833 8.575560 10.265340 6.081342 0.000000 7.791900 4.292647 9.179030 8.114858 2.824689 4.743532 10.135692 9.554988 2.430814 3.859176 6.695894 5.290152 9.780002 7.515604 2.462513 6.114616 11.506238 10.343792 1.416886 4.702785 11.195905 8.497175 1.418032 6.671256 11.982404 9.862432 0.000000 7.160189 4.306478 7.777689 8.423319 4.734414 2.841366 9.190056 9.536665 3.854588 2.432480 5.815446 5.447450 7.421682 8.858880 6.107753 2.463060 10.146022 10.852612 4.704614 1.416029 8.575660 10.265322 6.670155 1.415833 9.862522 11.176954 6.081341 0.000000 2.105590 2.783968 2.667980 3.541064 4.261310 2.976006 4.049953 4.443945 5.028185 4.414325 1.094296 2.160228 2.764282 4.434838 5.207142 2.692395 5.116987 5.813436 6.423489 5.325259 4.165173 5.803636 6.561528 4.008703 5.152138 6.382233 7.076507 5.153809 0.000000 2.783958 2.105591 4.261301 2.975978 2.667972 3.541069 5.028167 4.414298 4.049946 4.443944 2.160226 1.094298 5.207143 2.692351 2.764266 4.434853 6.423472 5.325223 5.116978 5.813437 6.561525 4.008656 4.165155 5.803649 7.076496 5.153765 5.152124 6.382241 3.108800 0.000000 2.957586 4.999070 2.191979 4.323920 6.482756 4.924791 3.466469 4.540857 7.156987 6.337957 2.964976 4.315898 1.096098 5.609565 7.423484 4.123556 3.957105 5.918238 8.563890 6.977331 2.175992 6.769710 8.787567 5.047491 3.449940 6.902766 9.288350 6.418783 2.228471 5.123722 0.000000 3.004512 4.007248 4.355746 2.197106 4.382393 5.428588 4.563544 3.466563 5.810310 6.333938 3.259580 2.853141 5.630181 1.092406 3.994702 6.214872 5.941607 3.947756 6.711393 7.711709 6.791734 2.161789 5.213011 7.614438 6.922900 3.438715 6.449466 8.268664 4.353098 1.901677 5.907248 0.000000 4.999036 2.957582 6.482724 4.924732 2.191978 4.323918 7.156938 6.337893 3.466468 4.540855 4.315880 2.964962 7.423467 4.123472 1.096098 5.609567 8.563842 6.977251 3.957105 5.918235 8.787546 5.047393 2.175992 6.769711 9.288314 6.418689 3.449940 6.902766 5.123711 2.228450 7.264460 3.037110 0.000000 4.007298 3.004521 4.382462 5.428630 4.355752 2.197108 5.810379 6.333994 4.563545 3.466562 2.853182 3.259602 3.994784 6.214892 5.630187 1.092406 6.711469 7.711761 5.941609 3.947754 5.213097 7.614461 6.791739 2.161786 6.449549 8.268701 6.922904 3.438713 1.901728 4.353122 3.037196 5.955453 5.907254 0.000000 4.565714 8.393010 3.469335 4.291786 9.609619 9.059851 2.185738 2.950118 10.770867 10.470732 5.877612 7.100851 3.956811 5.405535 9.909752 8.763667 1.095681 3.147972 12.056051 11.460776 3.453845 5.503071 11.295000 9.928401 2.183228 4.554672 12.286531 11.209576 6.136684 7.149128 5.052701 6.412752 9.208289 7.781234 0.000000 4.556517 8.132983 4.259035 3.477817 9.047681 9.166458 2.924512 2.181917 10.385326 10.449756 5.924798 6.744192 5.383983 3.951626 8.971684 9.274977 3.132879 1.095671 11.504461 11.648058 5.488732 3.448715 10.246887 10.610471 4.542124 2.182833 11.432985 11.715525 6.602102 6.387497 6.385473 5.043326 8.072611 8.476723 2.618259 0.000000 8.393008 4.565714 9.609633 9.059821 3.469334 4.291786 10.770867 10.470707 2.185738 2.950118 7.100857 5.877610 9.909791 8.763604 3.956811 5.405533 12.056060 11.460733 1.095680 3.147968 11.295046 9.928323 3.453845 5.503068 12.286561 11.209508 2.183228 4.554669 7.149149 6.136675 9.208345 7.781159 5.052700 6.412752 12.956596 12.515458 0.000000 8.133000 4.556519 9.047721 9.166452 4.259033 3.477820 10.385357 10.449762 2.924511 2.181919 6.744211 5.924803 8.971752 9.274937 5.383982 3.951625 11.504506 11.648051 3.132875 1.095672 10.246966 10.610423 5.488730 3.448715 11.433051 11.715493 4.542121 2.182833 6.387532 6.602101 8.072692 8.476665 6.385471 5.043325 12.515497 12.613942 2.618255 0.000000 4.793774 7.483184 3.429660 5.784982 8.961507 7.397583 3.911127 5.361505 9.653099 8.791120 5.276616 6.694449 2.177089 7.195055 9.839208 6.476311 3.450532 6.487504 11.060429 9.319953 1.095600 8.064995 11.224800 7.176530 2.179422 7.765715 11.775650 8.589718 4.700375 7.373285 2.497658 7.767712 9.579885 5.387320 4.352557 6.539597 11.688417 10.412343 0.000000 4.815218 6.469940 5.785620 3.436403 6.683240 7.902488 5.362246 3.907613 8.111296 8.765138 5.515231 5.320605 7.190436 2.174817 5.992943 8.663118 6.492192 3.445758 8.840703 10.155946 8.064904 1.095527 6.944172 10.070465 7.766741 2.178055 8.316304 10.743044 6.591834 4.367478 7.744550 2.474659 4.909455 8.324964 6.553475 4.349981 9.933924 10.877860 9.137358 0.000000 7.483154 4.793773 8.961480 7.397522 3.429660 5.784982 9.653051 8.791051 3.911126 5.361504 6.694437 5.276605 9.839201 6.476222 2.177088 7.195056 11.060381 9.319861 3.450532 6.487501 11.224788 7.176414 1.095599 8.064995 11.775619 8.589604 2.179421 7.765714 7.373283 4.700356 9.579898 5.387235 2.497660 7.767718 11.688357 10.412248 4.352556 6.539594 11.968829 6.769738 0.000000 6.469990 4.815223 6.683320 7.902528 5.785622 3.436406 8.111378 8.765199 5.362245 3.907612 5.320642 5.515248 5.993048 8.663130 7.190438 2.174818 8.840802 10.156003 6.492190 3.445757 6.944295 10.070480 8.064905 1.095527 8.316422 10.743079 7.766741 2.178054 4.367527 6.591851 4.909563 8.324952 7.744551 2.474656 9.934023 10.877928 6.553472 4.349980 6.769874 10.741987 9.137359 0.000000 5.387028 8.865113 3.920333 5.778374 10.263240 9.134151 3.425716 4.784360 11.197125 10.572201 6.375916 7.787042 3.450297 7.123122 10.875524 8.461959 2.179306 5.449984 12.574646 11.308358 2.179229 7.578644 12.291426 9.367130 1.095709 6.859901 13.070844 10.754697 6.190786 8.170986 4.346095 7.969737 10.380548 7.380795 2.510709 5.099978 13.337616 12.401832 2.502767 8.669775 12.869371 9.098892 0.000000 5.400422 8.179779 5.766239 3.937009 8.713004 9.475503 4.775587 3.427287 10.137430 10.553568 6.538551 6.855716 7.114299 3.451754 8.248105 9.944444 5.446420 2.179766 11.030411 11.886640 7.574875 2.179292 9.322670 11.353076 6.856193 1.095709 10.653759 12.246777 7.477935 6.134696 7.949114 4.333164 7.205491 9.363748 5.105912 2.512334 12.107331 12.726565 8.666048 2.504703 9.232926 11.838245 7.536534 0.000000 8.865095 5.387027 10.263231 9.134101 3.920331 5.778373 11.197097 10.572149 3.425715 4.784358 7.787037 6.375908 10.875539 8.461877 3.450296 7.123120 12.574622 11.308283 2.179305 5.449980 12.291442 9.367025 2.179228 7.578641 13.070841 10.754597 1.095708 6.859898 8.170995 6.190769 10.380583 7.380709 4.346094 7.969739 13.337581 12.401757 2.510708 5.099973 12.869401 9.098764 2.502766 8.669772 14.160402 11.496953 0.000000 8.179815 5.400426 8.713069 9.475522 5.766239 3.937012 10.137493 10.553605 4.775585 3.427288 6.855746 6.538562 8.248198 9.944429 7.114299 3.451753 11.030491 11.886669 5.446416 2.179767 9.322781 11.353060 7.574874 2.179292 10.653861 12.246781 6.856191 1.095709 6.134741 7.477943 7.205591 9.363711 7.949113 4.333161 12.107409 12.726605 5.105907 2.512333 9.233053 11.838210 8.666046 2.504702 11.497066 13.320812 7.536529 0.000000 C28H18 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 0 336.29959999999977 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,17,18,19,20,13,14,15,16,11,12,7,8,9,10,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s7;s5;s6s9;s1;s2s11;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2895223 0.0996944 0.0741586 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= 108522 LenC2= 16971 LenP2D= 52447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.05D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1076.02263126707 -1076.13490697821 -0.112275711136 -1076.29777702821 -0.162870050006 -1076.29225351333 0.005523514883 -1076.32992346914 -0.037669955806 -1076.33058598064 -0.000662511500 -1076.33064938621 -0.000063405575 -1076.33069675842 -0.000047372207 -1076.33069667966 0.000000078761 -1076.33069828840 -0.000001608740 -1076.33072327978 -0.000024991386 -1076.33077514321 -0.000051863429 -1076.33077513550 0.000000007707 -1076.33077514856 -0.000000013056 -1076.33077514881 -0.000000000254 -1076.33077514911 -0.000000000296 -1076.33077514915 -0.000000000040 -1076.33077514907 0.000000000074 -1076.33077515 18 1.070647565333e+03 -6.822823480408e+03 2.512915860661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 4.68D+03 6.36D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 8.68D+02 8.66D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 8.39D+00 2.57D-01. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.95D-03 5.04D-03. 110 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.44D-07 8.55D-05. 23 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 9.67D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.78D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 412.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 692.915 -4.733 435.303 0.001 0.002 110.544 1642.383 5.681 944.442 0.002 0.004 170.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7842.400S 2017-12-16T07:37:52.000+01:00 -9.92932 -9.92932 -9.92046 -9.92021 -9.91862 -9.91861 -9.91587 -9.91587 -9.91464 -9.91463 -9.91397 -9.91397 -9.91393 -9.91392 -9.91266 -9.91266 -9.91229 -9.91229 -9.91117 -9.91116 -9.91071 -9.91071 -9.91049 -9.91049 -9.91039 -9.91039 -9.91017 -9.91016 -0.81743 -0.81549 -0.77109 -0.77098 -0.75072 -0.73493 -0.71718 -0.70210 -0.68442 -0.67898 -0.67807 -0.65204 -0.65135 -0.64615 -0.60408 -0.58516 -0.57095 -0.55657 -0.53544 -0.53409 -0.52585 -0.52251 -0.51105 -0.49573 -0.46684 -0.46606 -0.45213 -0.44536 -0.43528 -0.43144 -0.41335 -0.41191 -0.40077 -0.40025 -0.38896 -0.38761 -0.38284 -0.37956 -0.37799 -0.37299 -0.37007 -0.36572 -0.36383 -0.36176 -0.34631 -0.32419 -0.31888 -0.31878 -0.31853 -0.31643 -0.31474 -0.30603 -0.30061 -0.29798 -0.29430 -0.28513 -0.27818 -0.25921 -0.25600 -0.23334 -0.23062 -0.23024 -0.19935 -0.19928 -0.18469 -0.12015 -0.06456 -0.06385 -0.05031 -0.03347 -0.03328 -0.00453 -0.00338 0.01397 0.04285 0.05312 0.06367 0.09585 0.09690 0.10246 0.10310 0.11299 0.11783 0.11845 0.11895 0.12562 0.12702 0.12733 0.12741 0.13115 0.13170 0.15180 0.15438 0.16110 0.16527 0.17421 0.18291 0.19039 0.19099 0.19203 0.20001 0.20246 0.20754 0.21468 0.22048 0.22232 0.22461 0.22577 0.23428 0.23871 0.24398 0.25474 0.26095 0.26109 0.26134 0.26698 0.27379 0.27629 0.27825 0.28256 0.28515 0.28569 0.28628 0.29709 0.30215 0.30858 0.30911 0.31193 0.32011 0.32223 0.32393 0.33548 0.33762 0.34155 0.34536 0.34944 0.35190 0.35788 0.35803 0.35815 0.36138 0.36409 0.36896 0.37334 0.37691 0.37768 0.38094 0.38236 0.38413 0.38551 0.38778 0.38941 0.39684 0.40178 0.40360 0.40693 0.40993 0.41003 0.41207 0.41235 0.42209 0.43127 0.43310 0.43402 0.43948 0.44464 0.44556 0.45847 0.45897 0.46526 0.47523 0.47736 0.49035 0.50193 0.50390 0.51320 0.51803 0.52044 0.53737 0.54703 0.55496 0.56311 0.56836 0.58315 0.58704 0.58721 0.59122 0.59370 0.59478 0.60339 0.60497 0.60620 0.62914 0.63002 0.64126 0.64476 0.64688 0.65789 0.66220 0.66658 0.67399 0.70858 0.71239 0.72453 0.72701 0.78767 0.81642 0.81830 0.83261 0.83878 0.84094 0.85524 0.89066 0.89232 0.91749 0.92758 0.93837 0.94339 0.94948 0.96132 0.96853 0.97261 0.98007 0.98666 0.98882 0.99603 1.01436 1.01725 1.04151 1.05185 1.09299 1.10621 1.11934 1.13116 1.14321 1.14822 1.14909 1.15921 1.16431 1.17328 1.18417 1.18630 1.21553 1.22167 1.23273 1.24644 1.25249 1.25589 1.26208 1.28583 1.31092 1.32729 1.37558 1.37785 1.42277 1.44000 1.45257 1.48361 1.57428 1.57940 22.23406 22.38857 22.45031 22.45065 22.49621 22.50872 22.56387 22.57268 22.58547 22.59187 22.59197 22.61960 22.62181 22.62913 22.67054 22.67781 22.69987 22.71237 22.71473 22.72391 22.73385 22.74159 22.77047 22.79474 22.80371 22.80867 22.82504 22.83761 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 C C C C 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 0.381359 0.381354 0.007951 0.114814 0.007946 0.114824 0.148010 0.136073 0.148006 0.136073 -0.316187 -0.316175 -0.372892 -0.344837 -0.372889 -0.344842 -0.402713 -0.417345 -0.402713 -0.417345 -0.256441 -0.277053 -0.256443 -0.277050 -0.240338 -0.237529 -0.240339 -0.237529 0.211205 0.211200 0.234002 0.223634 0.234001 0.223635 0.246309 0.248703 0.246309 0.248702 0.227586 0.227382 0.227587 0.227382 0.228875 0.229431 0.228876 0.229432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.381359 0.381354 0.007951 0.114814 0.007946 0.114824 0.148010 0.136073 0.148006 0.136073 -0.104981 -0.104975 -0.138890 -0.121203 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0643 32.1549 38.6082 58.0402 93.5078 117.2475 129.0627 130.4056 133.4288 139.9621 186.8251 216.3658 250.0787 252.9928 282.7464 317.3789 346.9147 388.6303 407.0743 417.1627 417.2877 425.8141 435.8515 450.4716 476.7851 509.5183 511.3406 555.2063 562.6983 564.3239 566.7779 614.8193 615.1574 629.3433 631.3728 647.9953 662.2809 714.0357 732.6121 735.0132 735.9125 751.1747 755.3932 770.1677 777.0693 785.5557 786.9586 794.8008 799.1411 868.0610 868.0931 877.1639 880.4617 885.9292 905.8139 916.8584 917.3859 945.8840 945.9530 947.5164 949.6242 982.2530 982.7921 984.3559 985.2916 993.1937 993.8496 1023.5976 1024.0224 1030.8817 1035.4386 1072.6933 1083.1468 1110.5428 1110.8173 1129.6059 1145.3547 1168.6744 1170.3463 1175.9937 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