Gaussian 09 GINC-KIMIK2034 CBGUSER 000194862 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.28270319999973 0 1 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32297.inp" -scrdir="/scratch/" chk=000194862.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 000194862 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 19 16 14 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 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 26 7 11 4 5 6 7 30 31 8 32 33 9 34 35 36 37 38 39 40 41 42 43 12 13 14 15 16 17 18 15 44 16 45 46 47 20 21 19 48 24 25 22 49 23 50 26 51 26 52 27 53 28 54 29 55 29 56 57 1.3352 1.4639 1.3718 1.4951 1.5019 1.4998 1.5365 1.1112 1.1121 1.5292 1.1133 1.1115 1.529 1.1142 1.1113 1.1019 1.1018 1.096 1.0988 1.0948 1.0959 1.0986 1.0948 1.481 1.4022 1.4095 1.4013 1.412 1.4817 1.3455 1.3971 1.0915 1.3884 1.0909 1.0848 1.0872 1.4057 1.4055 1.4706 1.0954 1.4048 1.4059 1.3962 1.0912 1.3964 1.0916 1.3979 1.0885 1.3977 1.0886 1.3969 1.0891 1.3966 1.0881 1.3985 1.0889 1.3989 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 7 4 4 5 3 3 3 7 7 30 3 3 3 8 8 32 3 3 3 9 9 34 2 2 2 4 4 36 5 5 5 38 38 39 6 6 6 41 41 42 12 12 13 2 2 15 10 10 17 10 10 15 10 10 16 11 11 13 11 11 14 12 12 20 12 12 19 18 18 24 17 17 22 17 17 23 20 20 26 21 21 26 19 19 27 19 19 28 1 1 22 24 24 29 25 25 29 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 29 29 29 11 5 6 6 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 14 14 15 16 16 17 18 18 15 44 44 16 45 45 13 46 46 14 47 47 20 21 21 19 48 48 24 25 25 22 49 49 23 50 50 26 51 51 26 52 52 27 53 53 28 54 54 22 23 23 29 55 55 29 56 56 28 57 57 118.3044 111.0827 112.0871 111.771 106.2162 114.2701 111.6826 109.9295 109.2556 105.4629 109.874 108.3439 112.7562 108.9986 110.1892 106.5498 110.0826 107.8645 112.8058 109.0556 110.2863 106.5985 102.2882 109.2203 108.8723 112.4214 112.9746 110.6529 112.0767 110.9081 111.0292 106.8197 107.8878 107.9164 112.186 110.8588 111.0145 106.9014 107.8124 107.8615 120.1993 120.2431 119.5576 125.4694 112.8905 121.64 115.3851 120.7358 123.8771 120.902 119.6797 119.4183 120.6369 119.6354 119.7269 118.5029 121.6632 119.8339 118.7592 119.4185 121.8223 119.6984 120.3288 119.97 125.9518 120.0804 113.9671 121.1403 119.2943 119.5488 120.5269 119.661 119.812 120.5091 119.6743 119.8149 117.9032 120.7972 121.2994 117.921 120.752 121.3265 120.0677 119.756 120.1761 120.0542 119.9414 120.0038 118.3992 118.4323 123.1685 120.2493 119.7914 119.9593 120.2431 119.8324 119.9244 119.8354 120.0853 120.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 10 10 18 18 10 10 17 17 10 10 44 44 10 10 45 45 12 12 21 21 12 12 20 20 12 12 48 48 18 18 25 25 18 18 24 24 17 17 49 49 17 17 50 50 20 20 51 51 21 21 52 52 19 19 53 53 19 19 54 54 24 24 55 55 25 25 56 56 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 4 36 37 15 16 7 30 31 7 30 31 8 32 33 8 32 33 9 34 35 9 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 15 44 15 44 16 45 16 45 13 46 13 46 14 47 14 47 20 21 20 21 19 48 19 48 11 46 11 46 11 47 11 47 22 49 22 49 23 50 23 50 24 25 24 25 27 53 27 53 28 54 28 54 26 51 26 51 26 52 26 52 1 23 1 23 1 22 1 22 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 57 -178.7873 -59.49 61.4355 -0.3022 179.8663 96.6977 -24.6705 -144.2745 -137.4689 101.1628 -18.4412 -159.4105 -40.4275 77.2511 74.5805 -166.4365 -48.7579 71.7964 -169.3176 -51.8588 -162.747 -43.861 73.5978 -174.3251 68.652 -57.4587 -50.2148 -167.2377 66.6516 65.0664 -51.9565 -178.0673 -68.8974 50.3912 170.37 172.5224 -68.1891 51.7898 55.9335 175.222 -64.7991 -68.0197 51.4118 171.2791 173.826 -66.7425 53.1249 57.0895 176.521 -63.6117 -50.9148 128.5948 129.1725 -51.3179 -179.511 0.3973 0.4022 -179.6894 179.7915 -0.5491 -0.1218 179.5377 -179.8045 0.1554 0.0132 179.9731 -179.9032 0.0494 0.258 -179.7895 -53.6637 125.7348 126.844 -53.7575 178.8581 -1.4931 -1.6756 177.9733 -0.3453 179.694 179.7461 -0.2145 -0.2009 179.8477 -179.8601 0.1886 179.7344 -0.147 0.3338 -179.5476 -179.4268 1.0405 -0.03 -179.5627 -51.6501 129.8402 128.6824 -49.8273 -178.6711 1.5157 -0.1651 -179.9783 178.9658 -1.3054 0.432 -179.8392 -0.3683 179.7594 179.5129 -0.3594 -0.2204 -179.9436 179.3117 -0.4116 -179.8286 0.1108 0.043 179.9825 -179.8783 0.1823 -0.1567 179.9039 -0.1259 179.9852 179.6865 -0.2023 -0.4096 179.7073 179.8618 -0.0213 0.151 -179.8911 -179.9603 -0.0025 0.1174 -179.8405 -179.9996 0.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 342 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 19098 LenP2D= 57259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.70D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00302 0.00330 0.00380 0.00396 0.00568 0.00575 0.00795 0.01057 0.01269 0.01655 0.01688 0.01742 0.01839 0.01893 0.01949 0.02004 0.02016 0.02030 0.02053 0.02061 0.02072 0.02075 0.02077 0.02084 0.02094 0.02102 0.02104 0.02105 0.02107 0.02113 0.02116 0.02119 0.02120 0.02121 0.02124 0.02130 0.02137 0.02149 0.02183 0.02346 0.03354 0.03990 0.04376 0.04524 0.05360 0.05389 0.05422 0.05476 0.05504 0.05519 0.05618 0.05645 0.05794 0.08907 0.09374 0.09386 0.10962 0.12575 0.12879 0.12903 0.13475 0.15380 0.15799 0.15956 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16010 0.16028 0.16053 0.16085 0.16136 0.16200 0.18142 0.19510 0.20852 0.21420 0.21941 0.21998 0.21998 0.22017 0.22270 0.22475 0.22633 0.23103 0.23227 0.23498 0.23604 0.24104 0.24344 0.24554 0.24978 0.25004 0.25176 0.25818 0.27492 0.28971 0.29539 0.29609 0.31751 0.32233 0.32281 0.32312 0.32400 0.32443 0.32505 0.32648 0.33219 0.33439 0.33491 0.33742 0.33830 0.33944 0.34145 0.34165 0.34214 0.34269 0.34355 0.34539 0.34647 0.34678 0.34716 0.34827 0.34938 0.34963 0.34967 0.34982 0.35009 0.35066 0.35080 0.35168 0.35471 0.35650 0.36876 0.39111 0.40829 0.41358 0.41500 0.41623 0.41786 0.42126 0.44317 0.44775 0.44953 0.45073 0.45435 0.45491 0.45662 0.45810 0.46136 0.46221 0.46788 0.47692 0.50878 0.52404 0.58353 RFO step: Lambda=-5.25889271D-08. 1 2 0.00141705 0.00000072 0.00000035 0.00000001 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 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D136 D137 D138 2.66649 2.78967 2.64597 2.80369 2.81384 2.80980 2.89921 2.10629 2.08591 2.91111 2.09111 2.11572 2.91092 2.08816 2.11556 2.09236 2.09602 2.08825 2.08613 2.09011 2.08924 2.08606 2.09019 2.82033 2.68663 2.69899 2.67949 2.68073 2.83315 2.61126 2.66489 2.06975 2.65232 2.07037 2.06706 2.06817 2.68754 2.68798 2.78977 2.07844 2.69722 2.69659 2.66814 2.06933 2.66525 2.06798 2.65569 2.06705 2.65680 2.06700 2.66340 2.06685 2.66497 2.07389 2.67603 2.07124 2.67288 2.07097 2.07055 2.05637 1.96622 1.98223 1.98025 1.91753 1.96562 1.91605 1.90577 1.89443 1.86254 1.97383 1.87923 1.94173 1.89435 1.91656 1.85318 1.96879 1.87839 1.94445 1.89409 1.91631 1.85734 1.86346 1.92630 1.91534 1.92317 1.93688 1.89874 1.95446 1.92252 1.92720 1.88255 1.87679 1.89859 1.95309 1.92192 1.92832 1.88375 1.87681 1.89826 2.11827 2.11760 2.04730 2.17519 2.01974 2.08819 2.04432 2.08737 2.15068 2.12741 2.08170 2.07391 2.12121 2.08343 2.07802 2.08677 2.11318 2.08321 2.09531 2.06991 2.11779 2.11029 2.10583 2.06647 2.27787 2.02338 1.98190 2.16558 2.06206 2.05383 2.11696 2.08198 2.08422 2.11639 2.07931 2.08748 2.06157 2.12467 2.09694 2.06310 2.12358 2.09649 2.10944 2.08847 2.08508 2.11959 2.07560 2.08797 2.07080 2.07070 2.14166 2.10559 2.08574 2.09182 2.09553 2.09125 2.09639 2.08198 2.10006 2.10108 3.13475 -1.05823 1.03418 -0.00608 -3.13528 1.53434 -0.59417 -2.66676 -2.46676 1.68791 -0.38468 -2.68065 -0.58789 1.43596 1.31945 -2.87097 -0.84713 1.29131 -2.90306 -0.87322 -2.71678 -0.62796 1.40188 -3.06619 1.12476 -0.97949 -0.90242 -2.99465 1.18428 1.12173 -0.97050 -3.07475 -1.08358 1.01138 3.10876 3.11552 -1.07271 1.02467 1.09670 -3.09153 -0.99415 -1.06586 1.02930 3.12660 3.13760 -1.05043 1.04687 1.11409 -3.07394 -0.97664 -0.52716 2.57233 2.62110 -0.56260 -3.11481 0.00645 0.02038 -3.14155 3.11627 -0.06050 -0.01892 3.08750 -3.13292 0.01593 -0.00418 -3.13851 3.13541 0.01343 0.00555 -3.11643 -0.88985 2.21424 2.29550 -0.88359 2.97938 -0.15306 -0.20700 2.94374 -0.00920 3.12526 -3.13055 0.00391 0.00636 3.12778 -3.10017 0.02126 3.12832 -0.02096 0.02340 -3.12588 -3.12144 0.01917 -0.01643 3.12419 -0.45034 2.75561 2.68228 -0.39495 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-0.00004 -0.00005 0.00009 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00091 0.00091 0.00088 -0.00067 -0.00071 -0.00079 -0.00088 -0.00088 -0.00115 -0.00125 -0.00125 0.00047 0.00035 0.00033 0.00090 0.00078 0.00075 -0.00045 -0.00048 -0.00045 -0.00087 -0.00089 -0.00086 0.00017 0.00019 0.00016 0.00027 0.00029 0.00026 0.00027 0.00029 0.00026 -0.00028 -0.00023 -0.00026 -0.00024 -0.00020 -0.00022 -0.00014 -0.00009 -0.00012 -0.00027 -0.00024 -0.00028 -0.00030 -0.00028 -0.00032 -0.00028 -0.00025 -0.00029 0.00020 -0.00009 0.00043 0.00014 0.00012 0.00017 -0.00010 -0.00005 -0.00009 -0.00024 0.00013 -0.00003 -0.00007 -0.00021 -0.00003 -0.00018 0.00010 0.00001 0.00006 -0.00002 -0.00134 -0.00108 -0.00104 -0.00078 0.00049 0.00024 0.00019 -0.00007 0.00005 0.00019 0.00000 0.00015 -0.00012 -0.00003 0.00004 0.00013 0.00013 0.00009 -0.00012 -0.00016 -0.00006 0.00003 0.00019 0.00028 0.00033 0.00020 0.00057 0.00045 -0.00008 -0.00016 0.00004 -0.00004 0.00009 0.00008 -0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00007 -0.00011 0.00003 -0.00020 -0.00006 -0.00006 0.00011 -0.00012 0.00006 0.00013 -0.00005 -0.00001 -0.00018 -0.00004 -0.00001 0.00004 0.00007 0.00003 0.00001 0.00004 0.00002 0.00003 0.00010 0.00000 0.00007 -0.00002 -0.00010 -0.00001 -0.00008 2.66664 2.78967 2.64606 2.80367 2.81389 2.80987 2.89919 2.10632 2.08592 2.91113 2.09112 2.11573 2.91093 2.08816 2.11555 2.09238 2.09602 2.08821 2.08612 2.09011 2.08922 2.08605 2.09018 2.82030 2.68666 2.69899 2.67948 2.68071 2.83313 2.61127 2.66490 2.06974 2.65235 2.07037 2.06703 2.06816 2.68757 2.68788 2.78979 2.07844 2.69722 2.69665 2.66817 2.06934 2.66532 2.06800 2.65571 2.06703 2.65677 2.06698 2.66344 2.06681 2.66493 2.07388 2.67598 2.07124 2.67291 2.07096 2.07055 2.05636 1.96609 1.98206 1.98019 1.91754 1.96567 1.91598 1.90581 1.89438 1.86255 1.97387 1.87925 1.94177 1.89422 1.91662 1.85313 1.96879 1.87845 1.94444 1.89404 1.91631 1.85734 1.86341 1.92630 1.91534 1.92320 1.93694 1.89872 1.95451 1.92253 1.92717 1.88256 1.87676 1.89858 1.95313 1.92187 1.92832 1.88377 1.87679 1.89826 2.11823 2.11770 2.04725 2.17524 2.01970 2.08819 2.04439 2.08739 2.15058 2.12745 2.08170 2.07386 2.12124 2.08352 2.07790 2.08676 2.11323 2.08318 2.09531 2.06994 2.11776 2.11026 2.10583 2.06652 2.27799 2.02337 1.98180 2.16574 2.06195 2.05379 2.11696 2.08195 2.08425 2.11639 2.07932 2.08748 2.06150 2.12471 2.09697 2.06304 2.12361 2.09653 2.10946 2.08853 2.08501 2.11962 2.07555 2.08799 2.07076 2.07064 2.14175 2.10559 2.08572 2.09184 2.09553 2.09128 2.09636 2.08199 2.10007 2.10106 3.13565 -1.05732 1.03505 -0.00675 -3.13599 1.53356 -0.59505 -2.66764 -2.46791 1.68666 -0.38593 -2.68018 -0.58753 1.43628 1.32035 -2.87019 -0.84637 1.29085 -2.90354 -0.87367 -2.71764 -0.62885 1.40102 -3.06602 1.12495 -0.97933 -0.90215 -2.99436 1.18454 1.12201 -0.97020 -3.07449 -1.08385 1.01115 3.10850 3.11528 -1.07290 1.02445 1.09656 -3.09162 -0.99427 -1.06613 1.02906 3.12632 3.13729 -1.05071 1.04655 1.11381 -3.07419 -0.97693 -0.52696 2.57224 2.62153 -0.56246 -3.11469 0.00662 0.02028 3.14159 3.11618 -0.06074 -0.01879 3.08747 -3.13299 0.01572 -0.00421 -3.13868 3.13551 0.01344 0.00561 -3.11645 -0.89119 2.21316 2.29446 -0.88437 2.97987 -0.15282 -0.20682 2.94367 -0.00915 3.12545 -3.13054 0.00405 0.00624 3.12776 -3.10013 0.02139 3.12845 -0.02087 0.02328 -3.12604 -3.12151 0.01920 -0.01624 3.12447 -0.45001 2.75582 2.68285 -0.39450 -3.10131 0.01889 -0.02368 3.09652 3.11237 -0.03737 0.03084 -3.11890 -0.01432 3.12922 3.13502 -0.00464 0.00059 3.13839 -3.14011 -0.00232 -3.13589 -0.00217 0.00379 3.13751 -3.14054 0.00893 0.00479 -3.12892 0.00192 3.13404 -3.11832 0.01380 -0.01607 3.13198 3.13372 -0.00141 0.01360 -3.14027 -3.11847 0.01084 -0.00661 -3.13592 3.12851 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.006129 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 26 7 11 4 5 6 7 30 31 8 32 33 9 34 35 36 37 38 39 40 41 42 43 12 13 14 15 16 17 18 15 44 16 45 46 47 20 21 19 48 24 25 22 49 23 50 26 51 26 52 27 53 28 54 29 55 29 56 57 1.411 1.4762 1.4002 1.4836 1.489 1.4869 1.5342 1.1146 1.1038 1.5405 1.1066 1.1196 1.5404 1.105 1.1195 1.1072 1.1092 1.1051 1.1039 1.106 1.1056 1.1039 1.1061 1.4925 1.4217 1.4282 1.4179 1.4186 1.4992 1.3818 1.4102 1.0953 1.4035 1.0956 1.0938 1.0944 1.4222 1.4224 1.4763 1.0999 1.4273 1.427 1.4119 1.095 1.4104 1.0943 1.4053 1.0938 1.4059 1.0938 1.4094 1.0937 1.4102 1.0975 1.4161 1.0961 1.4144 1.0959 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 7 4 4 5 3 3 3 7 7 30 3 3 3 8 8 32 3 3 3 9 9 34 2 2 2 4 4 36 5 5 5 38 38 39 6 6 6 41 41 42 12 12 13 2 2 15 10 10 17 10 10 15 10 10 16 11 11 13 11 11 14 12 12 20 12 12 19 18 18 24 17 17 22 17 17 23 20 20 26 21 21 26 19 19 27 19 19 28 1 1 22 24 24 29 25 25 29 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 29 29 29 11 5 6 6 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 14 14 15 16 16 17 18 18 15 44 44 16 45 45 13 46 46 14 47 47 20 21 21 19 48 48 24 25 25 22 49 49 23 50 50 26 51 51 26 52 52 27 53 53 28 54 54 22 23 23 29 55 55 29 56 56 28 57 57 117.8216 112.6563 113.5735 113.4598 109.8664 112.6218 109.7813 109.1927 108.5428 106.7155 113.0919 107.6719 111.253 108.5383 109.8109 106.1795 112.8032 107.624 111.4089 108.5235 109.7963 106.4177 106.7686 110.3689 109.7411 110.1897 110.9752 108.7899 111.982 110.1524 110.4203 107.8623 107.5323 108.7815 111.904 110.1177 110.4846 107.9307 107.5331 108.7626 121.3677 121.3295 117.3018 124.6292 115.7228 119.6443 117.131 119.5972 123.2248 121.8914 119.2725 118.8261 121.5364 119.3716 119.0618 119.5631 121.0764 119.3592 120.0526 118.5974 121.3402 120.9107 120.6553 118.4002 130.5122 115.9313 113.5547 124.0787 118.1475 117.6759 121.2931 119.2886 119.4168 121.26 119.1359 119.604 118.1192 121.7347 120.1461 118.2069 121.6724 120.1203 120.8621 119.6604 119.4663 121.4438 118.9228 119.6317 118.648 118.6422 122.7082 120.6413 119.504 119.8525 120.0649 119.8197 120.1144 119.2888 120.3243 120.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 10 10 18 18 10 10 17 17 10 10 44 44 10 10 45 45 12 12 21 21 12 12 20 20 12 12 48 48 18 18 25 25 18 18 24 24 17 17 49 49 17 17 50 50 20 20 51 51 21 21 52 52 19 19 53 53 19 19 54 54 24 24 55 55 25 25 56 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 4 36 37 15 16 7 30 31 7 30 31 8 32 33 8 32 33 9 34 35 9 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 15 44 15 44 16 45 16 45 13 46 13 46 14 47 14 47 20 21 20 21 19 48 19 48 11 46 11 46 11 47 11 47 22 49 22 49 23 50 23 50 24 25 24 25 27 53 27 53 28 54 28 54 26 51 26 51 26 52 26 52 1 23 1 23 1 22 1 22 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 179.6077 -60.632 59.2539 -0.3484 -179.6383 87.9115 -34.0435 -152.7943 -141.3349 96.7102 -22.0407 -153.5901 -33.6833 82.2743 75.5989 -164.4943 -48.5367 73.9863 -166.3332 -50.032 -155.6598 -35.9793 80.3219 -175.6799 64.4443 -56.1207 -51.7047 -171.5806 67.8545 64.2705 -55.6054 -176.1703 -62.0844 57.9478 178.1187 178.5063 -61.4615 58.7094 62.8363 -177.1315 -56.9607 -61.0691 58.9747 179.1409 179.771 -60.1852 59.981 63.8327 -176.1235 -55.9573 -30.2041 147.3837 150.1777 -32.2344 -178.4653 0.3697 1.1676 180.0027 178.5491 -3.4664 -1.0841 176.9005 -179.5033 0.9128 -0.2393 -179.8232 179.6456 0.7694 0.3178 -178.5584 -50.9847 126.8667 131.5227 -50.6259 170.7059 -8.7699 -11.8605 168.6637 -0.5271 179.064 -179.3673 0.2239 0.3642 179.2088 -177.6265 1.2182 179.2394 -1.201 1.3406 -179.0998 -178.8456 1.0984 -0.9412 179.0027 -25.8024 157.8851 153.6833 -22.6292 -177.6875 1.0914 -1.359 177.4199 178.3205 -2.1456 1.769 -178.6971 -0.8186 179.2894 179.6224 -0.2696 0.0403 179.8147 -179.9034 -0.129 -179.6696 -0.131 0.2242 179.7628 -179.9471 0.5143 0.2748 -179.2638 0.1125 179.5676 -178.6688 0.7863 -0.9224 179.4486 179.547 -0.0821 0.7777 -179.9298 -178.6755 0.617 -0.3773 -179.6693 179.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.28270319999973 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991968 0.0539615 0.0481074 -9.94749 -9.92079 -9.92039 -9.91871 -9.91228 -9.91004 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.9080 -0.6636 -0.2468 2.9929 -147.5914 -171.4924 -170.9290 -8.9028 0.2361 -7.9385 15.7462 -8.1548 -7.5914 -8.9028 0.2361 -7.9385 -6.4171 35.8296 -34.7786 25.8626 -13.0085 -23.4245 44.6245 12.8696 -26.9488 -36.5709 -22189.3508 -3271.7249 -1328.0258 288.4076 -26.8049 341.0041 -612.1510 -76.2314 -477.7610 -4600.6630 -4421.9079 -856.5752 -348.7239 -77.1053 192.6415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.28270319999973 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741458 0.0531201 0.0463454 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= 317 317 318 318 318 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 18914 LenP2D= 56523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.84D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 316 316 316 316 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1235.23613858093 -1235.39281715966 -0.156678578730 -1235.64588126360 -0.253064103933 -1235.64784503636 -0.001963772761 -1235.69702405046 -0.049179014107 -1235.69964228468 -0.002618234214 -1235.69980458661 -0.000162301934 -1235.69984308411 -0.000038497499 -1235.69985183969 -0.000008755577 -1235.69987523432 -0.000023394634 -1235.69989091152 -0.000015677195 -1235.69988978615 0.000001125365 -1235.69989114545 -0.000001359295 -1235.69989116635 -0.000000020903 -1235.69989116696 -0.000000000613 -1235.69989116711 -0.000000000145 -1235.69989116705 0.000000000054 -1235.69989117 17 1.230559834833e+03 -7.808879729110e+03 2.877277819373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 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. -1.14409108e+00 -2.61078265e-01 -9.70792916e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9 8 7 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 1 1 1 1 1 1 1 1 1 1 0.023745801 0.048040515 0.027164272 -0.009240475 0.000004407 -0.003702691 -0.010862588 0.002329484 -0.017631583 -0.000422162 -0.001854013 0.014049459 0.008050375 -0.003000206 0.007772339 0.001593776 0.005881269 0.010410246 -0.001923189 -0.004962997 -0.017357403 -0.000302927 0.003095789 0.002842669 -0.000920732 -0.002246162 0.002877515 0.009566697 -0.001411852 -0.002299216 0.002406027 -0.003253915 -0.012728924 -0.013761478 0.012827161 0.001465752 0.002061246 0.004077817 0.006325220 0.003993362 -0.003956552 -0.006383515 -0.002609229 0.000894886 0.004053056 0.000434290 -0.000324397 0.001826132 -0.000001828 -0.009788559 -0.001084536 0.009486380 -0.017963347 -0.006400804 -0.008306723 0.000989565 -0.002097477 -0.005651600 0.001306228 -0.004396550 0.002500259 -0.005306209 0.003702291 -0.001465324 0.002823305 -0.003001537 0.001696773 -0.002627511 0.003039928 0.001330731 0.006618309 -0.002163674 -0.001167015 -0.004947289 -0.000526502 -0.014462182 -0.030024717 -0.016800502 0.005492798 0.008248917 -0.003688658 0.003662830 -0.009335371 0.004701699 0.010526643 -0.001598682 0.001109368 -0.000535971 0.002854997 0.001846324 0.000734565 0.004286148 0.004173309 -0.002460854 -0.003538854 0.000847286 -0.001666766 -0.001261560 -0.003638472 0.004730712 -0.002738239 -0.002756417 -0.000179812 0.000686141 -0.004327957 -0.003893556 -0.000185395 0.003943536 -0.003563260 0.003404760 0.003570816 -0.005751155 -0.001079512 0.000143824 0.004066731 -0.001218009 0.001146851 -0.002132885 0.007152568 -0.000982518 0.003075836 -0.003451829 -0.004177905 0.000460777 0.002813868 0.003442566 -0.005942079 -0.004542946 -0.000574119 0.001627383 0.000571725 0.002130632 0.002921343 -0.000155431 -0.001968291 -0.004242281 0.001049984 0.004380383 -0.003208359 -0.000224061 -0.003186942 -0.005661712 -0.001371359 0.002440327 -0.001705633 -0.000131907 -0.001887256 -0.000298259 -0.001624482 0.000484604 0.001076043 0.004437064 0.000709185 0.002244914 0.002504973 0.003079621 -0.001714783 0.002609395 -0.002014507 -0.004122815 -0.003524411 0.001477033 0.003163365 0.003275322 -0.001810130 0.001984876 -0.004249051 0.002115596 0.005543099 -0.000885772 0.000316247 0.048040515 0.007292849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.72108238549 -1235.72111347559 -0.000031090098 -1235.72111349532 -0.000000019733 -1235.72111357245 -0.000000077132 -1235.72111358778 -0.000000015325 -1235.72111359191 -0.000000004131 -1235.72111359207 -0.000000000165 -1235.72111359201 0.000000000062 -1235.72111359 8 1.229305724837e+03 -7.731324455320e+03 2.839069316662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -24.271943 -18.792050 -13.990779 -9.991132 -9.966028 -9.951369 -9.923859 -9.923696 -9.923020 -9.921248 -9.919906 -9.919674 -9.918990 -9.918421 -9.917349 -9.916495 -9.913534 -9.908100 -9.907776 -9.907562 -9.904751 -9.904575 -9.904301 -9.903882 -9.903694 -9.903100 -9.901118 -9.885460 -9.884472 -1.099583 -0.968247 -0.838713 -0.798240 -0.780217 -0.774902 -0.736496 -0.703630 -0.692439 -0.689199 -0.689003 -0.680591 -0.672596 -0.670817 -0.645770 -0.629672 -0.584340 -0.569391 -0.567155 -0.562578 -0.554756 -0.542201 -0.537663 -0.526499 -0.509810 -0.498994 -0.484133 -0.477419 -0.458419 -0.445641 -0.443180 -0.432618 -0.428731 -0.423380 -0.412869 -0.408965 -0.406636 -0.400619 -0.397618 -0.393644 -0.389883 -0.388393 -0.382926 -0.379756 -0.376255 -0.370522 -0.365480 -0.361500 -0.349360 -0.347138 -0.340625 -0.338108 -0.334385 -0.327305 -0.321773 -0.320933 -0.320086 -0.314433 -0.311734 -0.308595 -0.302944 -0.299311 -0.296008 -0.294027 -0.290805 -0.283364 -0.278599 -0.258415 -0.241232 -0.231136 -0.228323 -0.223187 -0.208689 -0.175426 -0.164713 -0.079623 -0.054000 -0.041741 -0.037462 -0.032017 -0.018667 0.026322 0.047958 0.049581 0.076235 0.082079 0.084324 0.089066 0.095025 0.099494 0.100661 0.103603 0.106656 0.111669 0.115379 0.123299 0.127453 0.129452 0.134084 0.135884 0.138716 0.141350 0.141632 0.142708 0.147515 0.149848 0.152007 0.158180 0.160573 0.164899 0.166221 0.167159 0.169574 0.174169 0.177310 0.183566 0.185958 0.188309 0.192470 0.196985 0.200727 0.203016 0.205344 0.211172 0.213972 0.216325 0.225480 0.227998 0.230755 0.240092 0.245935 0.259892 0.262789 0.265225 0.268913 0.270807 0.274429 0.276231 0.278828 0.290268 0.293633 0.299095 0.299306 0.301957 0.305650 0.306522 0.312010 0.317946 0.320659 0.324723 0.328562 0.330681 0.333480 0.335018 0.342143 0.347113 0.349860 0.354304 0.360040 0.365467 0.367588 0.369956 0.373782 0.379092 0.381965 0.383818 0.386795 0.389389 0.393426 0.395311 0.398010 0.400761 0.406222 0.408199 0.416777 0.419600 0.422560 0.429010 0.431925 0.435162 0.441911 0.444254 0.446346 0.450862 0.453853 0.455624 0.462047 0.470048 0.480739 0.482574 0.484822 0.493347 0.500270 0.508420 0.510835 0.519031 0.536720 0.543791 0.555190 0.562345 0.567481 0.578959 0.581751 0.596117 0.603891 0.613187 0.621546 0.631033 0.631763 0.639631 0.648019 0.655256 0.660529 0.667691 0.671619 0.696035 0.712529 0.713841 0.733921 0.740571 0.766276 0.790669 0.794005 0.806328 0.826017 0.840353 0.849585 0.878259 0.885164 0.887061 0.894534 0.898620 0.903632 0.915668 0.916711 0.921743 0.929441 0.929913 0.937261 0.948536 0.961637 0.965064 0.966663 0.968748 0.975104 0.991892 0.994017 1.026662 1.037184 1.045810 1.047750 1.051875 1.063079 1.069294 1.070849 1.080868 1.086775 1.093337 1.099565 1.105845 1.114783 1.124862 1.133558 1.152605 1.167262 1.172698 1.184182 1.189693 1.194632 1.201433 1.210350 1.227765 1.239494 1.274386 1.288410 1.305382 1.349424 1.361032 1.386059 1.391295 1.400753 1.420032 1.475047 1.497452 1.506937 1.517067 1.807362 1.940115 22.254692 22.389258 22.400404 22.491755 22.506413 22.528406 22.551246 22.554350 22.557897 22.562869 22.568567 22.577369 22.604736 22.626469 22.638792 22.641443 22.649916 22.660081 22.674536 22.694260 22.706643 22.727726 22.766467 22.775652 22.780367 22.796188 31.533347 41.566083 52.994543 37.167951 29.116016 22.049883 15.957646 15.956690 15.958132 15.957241 15.953728 15.959304 15.959331 15.954386 15.954185 15.954363 15.954543 15.954372 15.955000 15.953969 15.954007 15.954436 15.954161 15.955533 15.954175 15.956056 15.953578 15.955821 15.954802 15.954315 15.957121 15.957120 3.673065 2.528546 1.721067 1.511745 1.539777 1.494539 1.595398 1.560759 1.614971 1.474512 1.576101 1.610054 1.649126 1.657929 1.628964 1.675098 1.564018 1.620945 1.488753 1.382810 1.562396 1.449321 1.620438 1.527147 1.330327 1.262270 1.407645 1.816726 1.427578 1.436428 1.054587 1.412490 1.369224 1.279998 1.305436 1.178999 1.367681 1.227499 1.306138 1.333283 1.369096 1.839747 1.170661 1.347424 1.274279 1.215394 1.342665 1.350336 1.247854 1.638886 1.341700 1.828159 1.159133 1.070024 1.222021 1.407616 1.536505 1.292788 1.181138 1.466619 2.094173 1.396033 1.508006 1.383960 1.258778 1.369188 1.942498 1.301907 1.151228 1.338089 1.260991 1.157489 1.584947 1.475055 1.706821 1.468829 1.342807 1.603758 1.426979 1.411052 1.556686 1.650360 2.117775 2.418310 1.120780 1.068987 1.092327 1.777744 1.147390 1.098587 1.473815 1.551256 1.437932 1.444997 1.311486 1.542922 1.389684 1.351517 1.177910 1.181038 1.216252 1.179797 1.214486 1.250985 1.323572 1.326716 1.407074 1.231259 1.220649 1.378189 1.285180 1.245438 1.169494 1.163113 1.276174 1.193701 1.162923 1.245501 1.226649 1.042547 1.631909 1.143635 1.277718 1.180699 1.122943 1.476803 1.693059 1.340614 1.077963 1.503490 1.462471 1.287768 1.449948 1.518388 1.566386 1.386312 1.374354 1.508003 1.399830 1.466642 1.434388 1.448928 1.418925 1.391608 1.367178 1.415501 1.590008 1.702400 1.462197 1.463625 1.555962 1.426197 1.649560 1.769813 1.707168 1.637534 1.669232 1.824381 1.717472 1.817415 1.684565 1.487076 1.634730 2.137921 1.870865 2.088921 1.905829 1.899581 1.897277 1.711043 1.640023 2.270922 2.053714 1.818355 1.951880 1.843535 1.867174 2.032021 2.086678 1.975639 1.654345 1.989706 2.026384 1.808719 2.058415 2.351164 1.706715 2.175464 2.043832 2.113893 2.218928 2.116755 2.012128 2.187925 1.980455 1.898609 1.941875 1.910921 2.345873 1.964908 2.443458 2.395475 2.074337 2.334910 2.215527 2.589819 2.392052 2.789456 2.868144 2.160659 2.479941 2.199547 2.156952 1.928023 2.839049 2.299617 2.234115 2.274662 2.209286 2.473875 2.278599 2.393939 2.392203 2.298282 2.427970 2.698846 2.448518 2.816898 2.851641 2.894520 2.893031 3.268406 2.899387 2.693508 2.829415 2.907677 2.888766 2.807776 2.882831 2.901796 2.955029 2.958410 3.038084 2.964993 2.909963 2.887876 2.858934 3.059020 2.834464 3.069703 2.879359 2.766752 2.669868 3.007209 2.601876 2.632368 2.818002 2.832206 3.107933 2.720354 2.688654 2.609034 2.613619 2.878846 2.745764 2.801796 2.743766 2.640517 2.706397 2.668020 2.684548 2.974257 2.873400 2.697906 2.843002 2.788250 2.743302 2.713193 2.789672 2.856338 2.837653 2.951326 2.936059 3.306708 2.921371 3.577490 5.352710 6.408535 57.409528 57.404333 57.406411 57.404041 57.408437 57.405890 57.410982 57.406451 57.408078 57.408925 57.403284 57.408018 57.400888 57.379959 57.398275 57.383315 57.386050 57.398825 57.393324 57.401222 57.397306 57.399101 57.381099 57.397152 57.380179 57.384042 80.072381 105.841638 135.434494 1.229305724837D+03 PT8335.500S Thu Nov 2 10:15:27 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13091 0.86137 1.02323 0.90500 1.35700 1.23581 1.35697 0.46744 0.37832 0.45702 1.13228 0.85937 0.94168 0.90024 0.99384 1.29505 1.16444 0.17085 0.45046 0.34685 1.15952 0.83077 0.83734 0.78433 0.93334 0.89226 1.15017 0.12020 0.04952 0.35812 1.17433 0.81412 0.73111 0.66493 0.82298 0.94161 0.86621 0.04650 0.19741 0.13540 1.17437 0.81423 0.73537 0.61460 0.92588 0.79006 0.90234 0.17194 0.06199 0.14041 1.17436 0.81425 0.73459 0.61393 0.83308 0.85873 0.92927 0.12034 0.05910 0.18414 1.17446 0.81402 0.75413 0.61848 0.79431 0.95758 0.82621 0.04694 0.22162 0.10782 1.17423 0.81433 0.72793 0.66731 0.91847 0.91679 0.88583 0.20995 0.21579 0.15900 1.17423 0.81432 0.72808 0.67146 0.92156 0.88155 0.91803 0.21692 0.14436 0.21878 1.17429 0.81382 0.74736 0.46625 0.90682 0.80882 0.91416 -0.10950 0.21434 -0.23642 1.17442 0.81398 0.77826 0.28428 0.78189 0.81748 0.95561 -0.06260 0.17625 -0.07587 1.17432 0.81379 0.75300 0.38687 0.90938 0.89572 0.81452 -0.09405 -0.08910 0.16878 1.17436 0.81391 0.75011 0.56416 0.92345 0.76659 0.93460 0.05755 0.22322 0.18767 1.17437 0.81395 0.75178 0.54353 0.93587 0.76647 0.92414 0.10139 0.24481 0.14265 1.17426 0.81408 0.74501 0.52209 0.93537 0.81475 0.91233 0.05980 0.27961 0.11181 1.17431 0.81405 0.74750 0.54975 0.92759 0.79309 0.92311 0.06260 0.24261 0.16903 1.17430 0.81376 0.74777 0.48829 0.83377 0.91562 0.87464 0.08802 -0.15381 -0.07017 1.17433 0.81389 0.74608 0.56864 0.90992 0.91652 0.80829 0.10571 0.18149 0.26306 1.17434 0.81387 0.75679 0.41188 0.91791 0.90148 0.79581 -0.13651 -0.14846 0.12179 1.17436 0.81394 0.75205 0.54954 0.82389 0.91597 0.88475 0.20531 0.02284 0.23143 1.17437 0.81392 0.75272 0.54923 0.80519 0.94636 0.87042 0.16284 0.17638 0.11472 1.17431 0.81412 0.74874 0.53364 0.83008 0.95058 0.86829 0.18796 0.17574 0.11055 1.17431 0.81411 0.74810 0.54120 0.84241 0.90875 0.89840 0.23575 0.03504 0.20333 1.17437 0.81394 0.75348 0.54321 0.92451 0.90588 0.79474 0.04939 0.21300 0.23170 1.17436 0.81402 0.75141 0.54086 0.93263 0.90000 0.79763 0.09778 0.17672 0.23122 1.17444 0.81397 0.78394 0.28141 0.84426 0.80220 0.87962 0.11317 -0.02726 0.01339 1.17439 0.81410 0.75544 0.51030 0.93223 0.90060 0.78895 0.05734 0.09401 0.20776 1.17439 0.81411 0.75489 0.51425 0.92495 0.90556 0.79125 -0.00541 0.14481 0.21756 1.17438 0.81414 0.75460 0.52492 0.94271 0.88889 0.79055 0.14191 0.02698 0.18932 0.51227 0.26240 0.51244 0.26736 0.51508 0.27794 0.51495 0.28963 0.51474 0.28188 0.51547 0.29240 0.51608 0.25479 0.51750 0.26551 0.51635 0.27191 0.51019 0.25772 0.51397 0.27215 0.51648 0.27031 0.51059 0.25805 0.51384 0.27169 0.51765 0.23534 0.51833 0.22751 0.51975 0.22559 0.51511 0.22976 0.51556 0.23494 0.51671 0.22761 0.51647 0.21818 0.51284 0.23175 0.51280 0.23046 0.51904 0.22225 0.52006 0.23312 0.51954 0.25069 0.51993 0.25195 0.51984 0.24898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F O N 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 H H H H H H H H H H -0.173085 -0.255076 -0.115566 -0.394613 -0.331188 -0.321791 -0.315569 -0.689632 -0.689301 0.300057 0.356297 0.266756 -0.395616 -0.398961 -0.369123 -0.403630 0.287805 -0.487919 0.391103 -0.374085 -0.366145 -0.394010 -0.401391 -0.404211 -0.416634 0.320857 -0.235115 -0.236360 -0.248410 0.225338 0.220204 0.206976 0.195417 0.203382 0.192131 0.229135 0.216994 0.211741 0.232092 0.213878 0.213208 0.231353 0.214471 0.247013 0.254158 0.254657 0.255123 0.249499 0.255688 0.265352 0.255408 0.256747 0.258713 0.246820 0.229764 0.228120 0.231173 0.00000 -9.95137 -9.92386 -9.92370 -9.92302 -9.92125 -9.91991 -9.91967 -9.91899 -9.91842 -9.91735 -9.91649 -9.91353 -9.90810 -9.90778 -9.90756 -9.90475 -9.90458 -9.90430 -9.90388 -9.90369 -9.90310 -9.90112 -9.88546 -9.88447 -1.09958 -0.96825 -0.83871 -0.79824 -0.78022 -0.77490 -0.73650 -0.70363 -0.69244 -0.68920 -0.68900 -0.68059 -0.67260 -0.67082 -0.64577 -0.62967 -0.58434 -0.56939 -0.56715 -0.56258 -0.55476 -0.54220 -0.53766 -0.52650 -0.50981 -0.49899 -0.48413 -0.47742 -0.45842 -0.44564 -0.44318 -0.43262 -0.42873 -0.42338 -0.41287 -0.40896 -0.40664 -0.40062 -0.39762 -0.39364 -0.38988 -0.38839 -0.38293 -0.37976 -0.37625 -0.37052 -0.36548 -0.36150 -0.34936 -0.34714 -0.34062 -0.33811 -0.33438 -0.32730 -0.32177 -0.32093 -0.32009 -0.31443 -0.31173 -0.30859 -0.30294 -0.29931 -0.29601 -0.29403 -0.29081 -0.28336 -0.27860 -0.25842 -0.24123 -0.23114 -0.22832 -0.22319 -0.20869 -0.17543 -0.16471 -0.07962 -0.05400 -0.04174 -0.03746 -0.03202 -0.01867 0.02632 0.04796 0.04958 0.07624 0.08208 0.08432 0.08907 0.09502 0.09949 0.10066 0.10360 0.10666 0.11167 0.11538 0.12330 0.12745 0.12945 0.13408 0.13588 0.13872 0.14135 0.14163 0.14271 0.14751 0.14985 0.15201 0.15818 0.16057 0.16490 0.16622 0.16716 0.16957 0.17417 0.17731 0.18357 0.18596 0.18831 0.19247 0.19699 0.20073 0.20302 0.20534 0.21117 0.21397 0.21632 0.22548 0.22800 0.23075 0.24009 0.24594 0.25989 0.26279 0.26522 0.26891 0.27081 0.27443 0.27623 0.27883 0.29027 0.29363 0.29910 0.29931 0.30196 0.30565 0.30652 0.31201 0.31795 0.32066 0.32472 0.32856 0.33068 0.33348 0.33502 0.34214 0.34711 0.34986 0.35430 0.36004 0.36547 0.36759 0.36996 0.37378 0.37909 0.38197 0.38382 0.38680 0.38939 0.39343 0.39531 0.39801 0.40076 0.40622 0.40820 0.41678 0.41960 0.42256 0.42901 0.43192 0.43516 0.44191 0.44425 0.44635 0.45086 0.45385 0.45562 0.46205 0.47005 0.48074 0.48257 0.48482 0.49335 0.50027 0.50842 0.51084 0.51903 0.53672 0.54379 0.55519 0.56234 0.56748 0.57896 0.58175 0.59612 0.60389 0.61319 0.62155 0.63103 0.63176 0.63963 0.64802 0.65526 0.66053 0.66769 0.67162 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1.15938 0.83095 0.82637 0.75518 0.94212 0.89580 1.17409 0.11700 0.03944 0.37032 1.17431 0.81415 0.73029 0.65631 0.82917 0.92342 0.88597 0.04408 0.18701 0.15887 1.17436 0.81426 0.73470 0.61602 0.93491 0.79256 0.89133 0.17798 0.04482 0.14802 1.17436 0.81427 0.73453 0.61377 0.82480 0.88023 0.91610 0.11598 0.08952 0.16145 1.17445 0.81407 0.75070 0.61711 0.80324 0.91891 0.85343 0.04357 0.18152 0.13850 1.17426 0.81435 0.72713 0.67532 0.91772 0.89778 0.88907 0.22010 0.18726 0.16640 1.17426 0.81434 0.72721 0.67800 0.91682 0.88717 0.90014 0.21500 0.16319 0.19468 1.17434 0.81385 0.74688 0.48879 0.89879 0.82511 0.88195 -0.09890 0.14162 -0.16409 1.17446 0.81401 0.77632 0.31298 0.77094 0.84323 0.91525 -0.05781 0.12594 -0.01714 1.17436 0.81381 0.74949 0.42597 0.89951 0.87815 0.81421 -0.08495 -0.09265 0.14378 1.17439 0.81391 0.74962 0.58487 0.91647 0.79946 0.89250 0.04848 0.21019 0.19827 1.17439 0.81398 0.75130 0.55908 0.92835 0.79087 0.88976 0.10347 0.23140 0.14542 1.17431 0.81409 0.74470 0.54161 0.92988 0.82831 0.88289 0.06214 0.24719 0.13754 1.17434 0.81407 0.74683 0.56242 0.91783 0.81711 0.89508 0.05782 0.22658 0.18102 1.17435 0.81381 0.74613 0.51450 0.82712 0.90875 0.86460 0.13043 -0.15511 -0.05912 1.17436 0.81387 0.74411 0.61679 0.90506 0.90998 0.79747 0.07398 0.17352 0.26693 1.17439 0.81389 0.75556 0.43515 0.90693 0.91954 0.76655 -0.14318 -0.26090 0.21712 1.17440 0.81396 0.75173 0.56135 0.81939 0.90847 0.87871 0.21540 0.01523 0.22748 1.17440 0.81394 0.75294 0.55934 0.80001 0.94417 0.86043 0.16988 0.18899 0.09695 1.17434 0.81414 0.74901 0.54573 0.82252 0.94984 0.86021 0.18557 0.16917 0.10169 1.17434 0.81413 0.74920 0.54645 0.83620 0.89948 0.89715 0.23062 0.02297 0.19751 1.17439 0.81395 0.75303 0.56175 0.91645 0.93746 0.75473 0.03966 0.19038 0.22900 1.17439 0.81403 0.75200 0.55585 0.92787 0.92150 0.75846 0.09842 0.14962 0.25501 1.17455 0.81398 0.78098 0.33771 0.84406 0.79048 0.84530 0.11802 -0.03562 0.02266 1.17442 0.81412 0.75478 0.52500 0.92422 0.92730 0.75289 0.05417 0.06208 0.25019 1.17441 0.81413 0.75335 0.53535 0.91686 0.93478 0.75412 0.00598 0.11080 0.24619 1.17442 0.81416 0.75461 0.53907 0.93596 0.91022 0.75450 0.14274 -0.02409 0.24762 0.51175 0.27120 0.51564 0.26130 0.51811 0.27552 0.51255 0.29427 0.51796 0.27613 0.51302 0.29631 0.51318 0.26081 0.51526 0.27767 0.51224 0.27859 0.50903 0.26558 0.50932 0.28193 0.51223 0.27730 0.50909 0.26389 0.50932 0.28220 0.51526 0.23347 0.51608 0.23598 0.51622 0.23298 0.51200 0.23889 0.51565 0.26050 0.51419 0.22269 0.51427 0.21652 0.50980 0.23510 0.50966 0.23433 0.51662 0.22638 0.51650 0.25216 0.51613 0.25713 0.51640 0.25839 0.51596 0.25560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F O N 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 H H H H H H H H H H -0.207323 -0.263924 -0.110649 -0.403589 -0.328966 -0.325012 -0.295495 -0.669373 -0.670805 0.291677 0.341806 0.278323 -0.388171 -0.388020 -0.362676 -0.393106 0.234544 -0.476071 0.414959 -0.366119 -0.361052 -0.372218 -0.368054 -0.370806 -0.407143 0.307890 -0.239164 -0.245969 -0.249210 0.217049 0.223058 0.206369 0.193185 0.205912 0.190664 0.226011 0.207064 0.209168 0.225391 0.208750 0.210467 0.227019 0.208481 0.251277 0.247937 0.250796 0.249107 0.223855 0.263116 0.269212 0.255096 0.256009 0.257006 0.231346 0.226737 0.225202 0.228433 0.00000 -1.19147380e+00 -2.66166827e-01 -2.43680970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0284 -0.6765 -0.6194 3.1643 -145.9931 -170.3897 -176.4877 -11.4193 -2.0413 -5.5328 18.2971 -6.0995 -12.1975 -11.4193 -2.0413 -5.5328 -8.9800 31.2958 -42.7003 32.4385 -14.4045 -35.6352 30.6356 6.4382 -56.0732 -21.3338 -22512.4525 -3383.2670 -1591.3350 257.6365 -158.9143 272.1027 -778.5834 -44.1873 -729.9850 -4674.5592 -4628.4873 -958.1166 -348.3859 -176.4343 161.6388 0 -1235.7211136 7.907E-9 1.742E-5 13.6034136,-4.5348606,-9.068553,-8.4899773,-1.5176384,-4.1134778 C01 [X(C26H28F1N1O1)] -1.1914738 -0.2661668 -0.243681 @ 0.000023362 0.000045791 0.000026040 -0.000019030 0.000017990 -0.000010641 0.000011807 -0.000008036 0.000042518 -0.000010518 0.000022726 -0.000008591 -0.000006245 -0.000018656 -0.000019574 0.000000768 -0.000001565 -0.000031547 -0.000002800 -0.000003808 0.000004927 -0.000003694 -0.000001530 -0.000001439 0.000000288 -0.000005956 -0.000001988 0.000043900 -0.000000927 0.000004251 0.000031917 0.000004137 0.000026014 -0.000050993 0.000046756 0.000007752 0.000003155 -0.000008510 -0.000005698 0.000021592 -0.000003916 0.000024176 -0.000034879 -0.000006214 0.000003348 -0.000033017 -0.000009660 -0.000030566 0.000014830 -0.000026102 0.000024357 -0.000004968 -0.000006637 0.000001028 -0.000009211 -0.000014842 -0.000009079 0.000004710 -0.000004449 -0.000010002 -0.000039548 -0.000014815 -0.000049205 0.000005111 0.000059137 -0.000012182 0.000028439 0.000047887 0.000050494 -0.000005590 0.000023111 0.000005758 0.000012630 -0.000016977 0.000001353 -0.000028613 -0.000084135 -0.000036450 0.000021499 -0.000005138 -0.000005416 -0.000013830 -0.000005846 0.000002695 -0.000001149 0.000015050 -0.000003998 -0.000000852 -0.000011165 -0.000007295 0.000000541 -0.000006528 0.000005507 -0.000002624 0.000010358 -0.000000711 0.000003901 0.000004463 -0.000002868 -0.000006862 -0.000006708 0.000009280 -0.000001335 0.000002015 0.000011059 0.000004289 -0.000002357 0.000006389 -0.000000469 -0.000005101 -0.000002471 0.000012732 0.000012122 -0.000001585 -0.000002861 0.000005809 0.000003060 0.000002467 0.000000735 0.000000997 -0.000003616 0.000003707 0.000008925 -0.000001103 -0.000001115 -0.000000105 0.000003385 0.000002146 0.000006751 -0.000001705 -0.000003507 0.000002252 -0.000012143 -0.000002298 -0.000005717 0.000010344 0.000006894 -0.000008811 0.000005989 -0.000002612 0.000008439 0.000010687 -0.000004388 0.000003705 0.000001701 -0.000007256 -0.000009627 0.000005438 -0.000006584 -0.000005810 -0.000000683 -0.000013196 -0.000000666 -0.000004046 0.000001460 -0.000013709 0.000012870 -0.000014696 -0.000003581 0.000001874 0.000007688 0.000005287 -0.000000627 -0.000002828 -0.000000957 0.000005035 0.000002266 -0.000000256 -0.000002253 -0.000004192 0.000004184 361.28270319999973 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000194862 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H28FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.28270319999973 0 1 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14740.inp" -scrdir="/scratch/" chk=000194862-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 000194862 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 19 16 14 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 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000046 0.101258 0.022864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.2282997775 346 808 346 104 104 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 57 57 57 1.00e+00 60 F C26H28FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.28270319999973 AuxInfo=1/0/N:8,9,5,6,29,27,28,24,25,20,21,13,14,22,23,15,16,4,7,18,19,17,10,26,11,12,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57FONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s12;s18;s17;s17;s20;s21;s19;s19;s1s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741458 0.0531201 0.0463454 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= 26565 NPrTT= 135114 LenC2= 18914 LenP2D= 56523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.84D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 316 316 316 316 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1235.28922983488 -1235.43056127765 -0.141331442766 -1235.67151852431 -0.240957246665 -1235.67854596574 -0.007027441432 -1235.71755818353 -0.039012217791 -1235.72079796337 -0.003239779832 -1235.72107628965 -0.000278326281 -1235.72111184615 -0.000035556506 -1235.72112376812 -0.000011921971 -1235.72103542898 0.000088339143 -1235.72104734104 -0.000011912060 -1235.72104596372 0.000001377326 -1235.72104757769 -0.000001613974 -1235.72104760069 -0.000000023002 -1235.72104760181 -0.000000001113 -1235.72104760182 -0.000000000011 -1235.72104760188 -0.000000000068 -1235.72104760 17 1.229306161850e+03 -7.731325341291e+03 2.839069832062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 939524096 MDV= 939278259 LenX= 939278259 LenY= 939158102 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523176 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= 580000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.22D+03 2.63D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.45D+02 2.63D+00. 171 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 9.87D-01 7.35D-02. 171 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 6.71D-04 1.42D-03. 106 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 8.37D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 8.75D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.49D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 803 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.870 -26.936 312.216 16.001 -8.827 196.230 805.381 -53.590 608.293 51.830 -16.877 365.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9805.800S Thu Nov 2 10:58:00 2017 -24.27194 -18.79205 -13.99076 -9.99113 -9.96602 -9.95136 -9.92385 -9.92369 -9.92302 -9.92124 -9.91990 -9.91967 -9.91898 -9.91841 -9.91734 -9.91649 -9.91352 -9.90810 -9.90776 -9.90756 -9.90476 -9.90457 -9.90431 -9.90388 -9.90369 -9.90310 -9.90112 -9.88546 -9.88447 -1.09958 -0.96824 -0.83871 -0.79823 -0.78021 -0.77491 -0.73649 -0.70363 -0.69244 -0.68920 -0.68900 -0.68059 -0.67259 -0.67082 -0.64577 -0.62967 -0.58434 -0.56939 -0.56715 -0.56258 -0.55475 -0.54220 -0.53766 -0.52650 -0.50981 -0.49899 -0.48413 -0.47742 -0.45842 -0.44564 -0.44318 -0.43262 -0.42873 -0.42338 -0.41287 -0.40896 -0.40664 -0.40062 -0.39762 -0.39364 -0.38989 -0.38839 -0.38292 -0.37975 -0.37625 -0.37052 -0.36548 -0.36150 -0.34936 -0.34713 -0.34062 -0.33811 -0.33438 -0.32730 -0.32177 -0.32093 -0.32008 -0.31443 -0.31173 -0.30859 -0.30294 -0.29931 -0.29601 -0.29403 -0.29080 -0.28336 -0.27860 -0.25841 -0.24123 -0.23113 -0.22832 -0.22319 -0.20869 -0.17542 -0.16469 -0.07962 -0.05399 -0.04174 -0.03746 -0.03202 -0.01866 0.02633 0.04797 0.04959 0.07624 0.08209 0.08433 0.08907 0.09503 0.09950 0.10066 0.10360 0.10666 0.11168 0.11537 0.12331 0.12748 0.12945 0.13408 0.13590 0.13873 0.14135 0.14164 0.14271 0.14752 0.14986 0.15202 0.15818 0.16058 0.16490 0.16623 0.16716 0.16958 0.17417 0.17732 0.18357 0.18596 0.18832 0.19248 0.19701 0.20074 0.20302 0.20535 0.21117 0.21398 0.21633 0.22549 0.22801 0.23075 0.24009 0.24594 0.25990 0.26280 0.26524 0.26892 0.27082 0.27445 0.27624 0.27885 0.29028 0.29365 0.29909 0.29931 0.30199 0.30565 0.30652 0.31200 0.31796 0.32067 0.32475 0.32857 0.33068 0.33348 0.33503 0.34215 0.34712 0.34986 0.35432 0.36005 0.36550 0.36761 0.36997 0.37380 0.37910 0.38200 0.38384 0.38679 0.38939 0.39345 0.39530 0.39802 0.40077 0.40622 0.40818 0.41677 0.41963 0.42258 0.42903 0.43192 0.43516 0.44192 0.44426 0.44636 0.45087 0.45387 0.45565 0.46204 0.47005 0.48075 0.48258 0.48483 0.49336 0.50028 0.50847 0.51086 0.51910 0.53673 0.54382 0.55522 0.56236 0.56750 0.57897 0.58178 0.59609 0.60384 0.61321 0.62156 0.63104 0.63176 0.63963 0.64803 0.65527 0.66054 0.66770 0.67160 0.69602 0.71256 0.71385 0.73395 0.74057 0.76628 0.79069 0.79399 0.80634 0.82600 0.84035 0.84958 0.87826 0.88518 0.88707 0.89454 0.89863 0.90363 0.91565 0.91672 0.92176 0.92944 0.92993 0.93726 0.94856 0.96165 0.96507 0.96667 0.96876 0.97510 0.99190 0.99402 1.02669 1.03720 1.04582 1.04776 1.05189 1.06308 1.06931 1.07085 1.08087 1.08678 1.09335 1.09957 1.10585 1.11478 1.12486 1.13355 1.15262 1.16729 1.17269 1.18418 1.18968 1.19463 1.20143 1.21034 1.22779 1.23950 1.27436 1.28842 1.30539 1.34943 1.36104 1.38607 1.39131 1.40076 1.42003 1.47506 1.49745 1.50697 1.51708 1.80737 1.94013 22.25470 22.38926 22.40041 22.49176 22.50642 22.52841 22.55125 22.55435 22.55790 22.56287 22.56857 22.57738 22.60474 22.62647 22.63880 22.64145 22.64992 22.66009 22.67454 22.69427 22.70665 22.72774 22.76647 22.77566 22.78037 22.79619 31.53337 41.56608 52.99454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F O N 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 H H H H H H H H H H -0.207326 -0.263919 -0.110760 -0.403525 -0.328817 -0.324942 -0.295519 -0.669357 -0.670895 0.292017 0.341829 0.278043 -0.388145 -0.388131 -0.362751 -0.393095 0.234738 -0.476020 0.415194 -0.366023 -0.361227 -0.372193 -0.368081 -0.370972 -0.407207 0.307808 -0.239199 -0.245963 -0.249199 0.217021 0.223052 0.206325 0.193177 0.205893 0.190695 0.226004 0.207049 0.209162 0.225381 0.208744 0.210478 0.227034 0.208498 0.251211 0.247994 0.250782 0.249103 0.223900 0.263047 0.269189 0.255096 0.256031 0.257012 0.231375 0.226760 0.225195 0.228429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O N 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 -0.207326 -0.263919 -0.110760 0.036548 0.070685 0.071646 0.137533 -0.026070 -0.024885 0.292017 0.341829 0.278043 -0.136934 -0.140137 -0.111970 -0.143992 0.234738 -0.252120 0.415194 -0.102976 -0.092038 -0.117097 -0.112050 -0.113960 -0.175832 0.307808 -0.012439 -0.020768 -0.020770 0.00000 -1.18232847e+00 -3.86847325e-01 -4.58507600e-02 4.92870311e+02 -2.69360906e+01 3.12215707e+02 1.60010725e+01 -8.82748085e+00 1.96230044e+02 -8.6061 -3.2124 -1.9817 -0.0008 0.0010 0.0011 10.6647 18.1767 24.9644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5307 18.0941 24.9557 33.4279 35.9664 39.5824 51.3950 55.6462 69.2334 77.2218 87.9204 89.2814 132.5748 144.3593 148.1034 153.8434 171.0197 177.6503 210.7328 220.6258 242.3489 259.9880 272.2833 290.7636 318.1646 326.2963 345.3977 355.0143 382.1177 390.2396 404.7776 412.9460 418.2962 436.7083 467.4162 481.6190 495.9705 499.8998 518.5915 530.7507 568.2753 610.0935 613.7323 627.6499 629.0410 647.5203 672.9079 698.6506 730.1700 734.5866 741.2361 762.6600 786.9980 796.2644 797.4829 802.0859 810.8251 819.1730 821.1687 827.6562 837.3430 843.0070 848.8411 879.9780 914.0452 915.8853 934.0464 951.2470 953.0934 964.4525 967.1467 970.5883 977.0478 986.9408 991.2709 994.2470 1001.3042 1006.3075 1026.7135 1062.5543 1063.7229 1077.1041 1083.9116 1085.4098 1094.4685 1103.0399 1120.5714 1123.6918 1140.0942 1156.4767 1162.5042 1171.7378 1180.7895 1191.6496 1199.2399 1207.6576 1226.8707 1232.2448 1236.6387 1265.3016 1279.1708 1289.1776 1292.2967 1293.2995 1305.1521 1322.0728 1329.5038 1346.7557 1358.3079 1362.9946 1367.0055 1372.1094 1388.0219 1388.7895 1390.2244 1393.4192 1402.4508 1424.7361 1437.2724 1460.9796 1462.9100 1471.3770 1471.8696 1479.7378 1482.2057 1485.0180 1488.0054 1492.0446 1493.8289 1499.2048 1565.1041 1575.6384 1587.9712 1598.6621 1604.7460 1609.5085 1619.0355 2857.3025 2866.0621 2915.4611 2967.6846 2980.3676 2984.7266 3017.7553 3032.9687 3035.7282 3063.9147 3073.1977 3076.9789 3089.6860 3090.7029 3091.9463 3115.0058 3126.2949 3135.3675 3139.1282 3139.6041 3145.8890 3152.3385 3156.0980 3163.1590 3166.9918 3167.9744 3173.4828 3177.3652 4.3114 3.7150 5.2315 4.2409 4.9589 4.2435 4.3131 3.7061 4.1063 3.8579 2.6345 2.1868 3.5504 3.1467 3.8722 5.0417 4.6601 1.7062 2.2329 1.8467 3.0214 3.0942 3.2210 2.1324 3.5134 3.9511 4.9322 5.2143 4.0785 3.9182 2.8483 2.9757 3.0138 3.0177 3.3878 3.5027 3.6463 3.1608 3.0983 4.0077 4.4180 4.8935 6.3520 6.2737 6.5281 4.8007 4.8519 1.7160 4.0599 3.7852 3.1939 1.8749 2.0319 1.5570 1.1315 2.8384 1.6892 1.7972 1.7235 1.3157 1.6522 1.8317 1.3313 1.4546 2.1835 1.8800 2.0005 1.3518 1.5315 1.3684 1.6929 3.4563 1.3877 6.0742 2.2484 1.3201 2.6538 2.7235 2.1954 1.8303 2.3638 1.9568 1.6438 2.0810 2.8161 1.3279 1.3503 1.7089 2.8812 1.5947 1.4003 1.0570 1.3242 1.1152 2.0136 2.2386 2.2491 2.2402 1.7347 3.2560 1.1222 1.1997 1.2664 1.2443 1.3165 1.6190 1.3435 2.4619 5.5964 1.3450 1.4529 3.4707 1.6453 1.2389 1.3421 2.0207 3.7220 3.8163 2.2874 1.0619 1.0524 1.0661 1.0918 2.1439 1.0692 1.0908 1.0907 2.4812 1.1056 2.3469 6.8345 6.0486 7.4744 6.8339 6.3159 6.3416 6.4516 1.0720 1.0714 1.0702 1.0565 1.0360 1.0358 1.0881 1.1012 1.0884 1.0959 1.0980 1.0983 1.0874 1.1003 1.1003 1.0868 1.0867 1.0882 1.0881 1.0928 1.0892 1.0891 1.0962 1.0950 1.0956 1.0992 1.0961 1.0972 0.0003 0.0007 0.0019 0.0028 0.0038 0.0039 0.0067 0.0068 0.0116 0.0136 0.0120 0.0103 0.0368 0.0386 0.0500 0.0703 0.0803 0.0317 0.0584 0.0530 0.1046 0.1232 0.1407 0.1062 0.2095 0.2479 0.3467 0.3872 0.3509 0.3516 0.2750 0.2990 0.3107 0.3391 0.4361 0.4787 0.5285 0.4654 0.4909 0.6652 0.8406 1.0732 1.4097 1.4562 1.5219 1.1859 1.2944 0.4935 1.2753 1.2034 1.0339 0.6425 0.7415 0.5816 0.4240 1.0759 0.6543 0.7106 0.6847 0.5310 0.6825 0.7669 0.5652 0.6636 1.0748 0.9291 1.0283 0.7207 0.8197 0.7499 0.9330 1.9184 0.7805 3.4860 1.3017 0.7689 1.5677 1.6250 1.3635 1.2175 1.5759 1.3376 1.1379 1.4445 1.9875 0.9519 0.9990 1.2714 2.2065 1.2566 1.1150 0.8550 1.0878 0.9330 1.7062 1.9236 1.9946 2.0042 1.5630 3.0713 1.0819 1.1747 1.2460 1.2262 1.3213 1.6673 1.3992 2.6308 6.0835 1.4722 1.5996 3.8499 1.8676 1.4078 1.5283 2.3116 4.3132 4.5642 2.7841 1.3354 1.3270 1.3598 1.3936 2.7658 1.3840 1.4173 1.4229 3.2545 1.4536 3.1079 9.8637 8.8475 11.1048 10.2904 9.5829 9.6790 9.9639 5.1564 5.1853 5.3596 5.4822 5.4220 5.4369 5.8383 5.9684 5.9096 6.0616 6.1098 6.1267 6.1160 6.1929 6.1978 6.2133 6.2578 6.3028 6.3176 6.3468 6.3513 6.3765 6.4332 6.4551 6.4741 6.4994 6.5036 6.5264 0.0821 0.1228 0.0597 0.0656 0.0559 0.1087 0.2560 0.1416 0.2042 0.0886 0.0730 0.3440 0.3923 1.0410 1.8213 0.3849 0.2499 0.7781 1.0986 0.1435 4.1089 1.4561 0.8482 1.4744 2.4524 0.8912 1.8009 0.7720 0.7486 7.0033 0.6122 0.0065 0.7225 2.7764 1.1800 5.3288 10.9879 9.5290 17.8324 37.1347 28.4386 3.2351 0.9409 5.0765 7.5833 1.6103 2.0242 51.1155 7.1332 4.2444 10.9119 47.5650 6.8991 19.8704 4.8647 3.3905 4.7371 9.4538 9.0900 5.7594 91.7620 23.5685 5.8387 12.4359 3.2045 0.3920 17.7072 1.5201 3.2070 2.0515 30.7175 133.2287 0.2068 0.1295 6.5993 0.8372 9.2090 11.0249 8.2829 33.3858 29.9847 22.5011 6.7173 2.6237 15.7543 11.7459 10.2792 7.6583 9.4685 56.4370 16.7875 0.0376 199.8699 1.2328 44.8034 43.1159 114.5739 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