Gaussian 09 GINC-KIMIK2070 CBGUSER 000158700 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30504.inp" -scrdir="/scratch/" chk=000158700.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R60 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 27 27 27 28 28 28 14 47 20 27 20 26 28 10 12 17 16 22 46 8 9 11 29 12 13 30 10 31 32 16 33 14 20 34 35 36 15 37 38 15 39 40 41 18 19 42 43 19 21 44 45 22 23 24 25 48 26 49 26 50 51 52 53 54 55 56 1.4282 0.972 1.3635 1.4312 1.2236 1.3635 1.4256 1.4887 1.4665 1.4783 1.366 1.3793 1.0107 1.5452 1.5455 1.5444 1.0999 1.5398 1.5407 1.0991 1.5377 1.0974 1.0966 1.4988 1.0998 1.533 1.5024 1.1001 1.0974 1.0981 1.5229 1.0963 1.0969 1.5277 1.0964 1.0982 1.097 1.3792 1.5472 1.0983 1.0969 1.489 1.4208 1.0956 1.0971 1.3992 1.4092 1.3996 1.3994 1.0861 1.3977 1.0828 1.3932 1.0873 1.0933 1.0942 1.0942 1.0951 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 14 20 26 10 10 12 16 16 22 8 8 8 9 9 11 7 7 7 12 12 13 7 7 7 10 10 31 5 5 5 9 9 16 7 7 7 14 14 20 5 5 5 8 8 35 8 8 8 15 15 37 1 1 1 11 11 15 13 13 13 14 14 40 6 6 10 5 5 5 19 19 42 16 16 19 17 17 17 18 18 44 2 2 3 18 18 22 6 6 21 21 21 25 22 22 26 23 23 26 4 4 24 2 2 2 51 51 52 4 4 4 54 54 55 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 47 27 28 12 17 17 22 46 46 9 11 29 11 29 29 12 13 30 13 30 30 10 31 32 31 32 32 9 16 33 16 33 33 14 20 34 20 34 34 8 35 36 35 36 36 15 37 38 37 38 38 11 15 39 15 39 39 14 40 41 40 41 41 10 18 18 19 42 43 42 43 43 19 21 21 18 44 45 44 45 45 3 11 11 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 24 25 25 51 52 53 52 53 53 54 55 56 55 56 56 107.7882 115.4458 116.9863 110.6162 111.8902 111.5168 109.7231 125.5521 124.7248 110.4052 110.5551 106.8658 114.022 106.6252 108.0131 110.8412 111.642 107.9791 111.3022 107.4166 107.4483 111.2051 110.8028 109.398 110.0348 109.1223 106.1348 109.6766 109.1437 109.3726 112.5183 108.8552 107.2074 113.0237 110.3652 109.0665 111.0243 107.4393 105.5886 111.2408 109.9887 110.5666 108.4269 109.6677 106.8274 111.6646 111.0568 109.5585 108.9932 108.9935 106.4166 110.0541 107.0345 107.5167 111.0591 111.4849 109.5297 112.4479 109.5856 109.9307 109.6274 109.6122 105.3956 126.7068 108.2541 124.9579 111.2682 110.1871 110.4187 109.9623 107.7085 107.182 121.1512 107.7296 131.1148 110.8522 109.4983 109.454 110.5445 108.707 107.7197 126.4076 109.5371 124.0552 106.7823 134.487 118.7305 107.4916 129.9577 122.5504 119.2551 120.7959 119.949 117.6357 117.9128 124.4515 120.7878 119.1556 120.0566 119.4008 119.5587 121.0405 108.1133 110.1927 110.268 108.7265 108.7445 110.7286 107.1458 111.6231 111.6249 106.8586 106.8719 112.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 47 47 47 27 27 20 20 20 28 28 26 26 26 12 12 12 17 17 17 10 10 10 17 17 17 10 10 10 12 12 12 22 22 46 46 16 16 46 46 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 9 9 9 29 29 29 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 7 7 7 31 31 31 32 32 32 5 5 9 9 33 33 7 7 7 20 20 20 34 34 34 7 7 14 14 34 34 8 8 8 37 37 37 38 38 38 1 1 1 11 11 11 39 39 39 6 6 10 10 5 5 5 42 42 42 43 43 43 16 16 16 21 21 21 16 16 19 19 18 18 23 23 18 18 22 22 6 6 21 21 21 21 48 48 22 22 49 49 23 23 50 50 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 20 20 27 27 27 26 26 28 28 28 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 15 39 3 11 51 52 53 24 25 54 55 56 9 16 33 9 16 33 8 35 36 8 35 36 19 42 43 19 42 43 10 18 10 18 21 24 21 24 12 13 30 12 13 30 12 13 30 10 31 32 10 31 32 10 31 32 14 20 34 14 20 34 14 20 34 5 35 36 5 35 36 5 35 36 15 37 38 15 37 38 15 37 38 5 16 33 5 16 33 5 16 33 6 18 6 18 6 18 1 15 39 1 15 39 1 15 39 2 3 2 3 2 3 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 19 21 19 21 18 44 45 18 44 45 18 44 45 17 44 45 17 44 45 22 23 22 23 6 24 6 24 25 48 25 48 26 49 26 49 26 50 26 50 4 25 4 25 4 24 4 24 -65.5653 173.643 56.0403 -0.0006 179.9733 -179.7804 61.5201 -61.0157 -0.0125 179.9974 179.9872 63.3225 -63.3311 61.9256 -174.3864 -57.3857 -173.0816 -49.3936 67.6072 -61.6048 178.2456 60.5032 173.1908 53.0412 -64.7011 65.3081 -56.9305 -175.1413 -170.1993 67.5622 -50.6487 -178.2427 -1.4073 1.7917 178.627 0.8919 -179.319 -179.1421 0.647 -51.0415 73.6565 -168.445 -178.153 -53.455 64.4435 64.5381 -170.7639 -52.8654 52.456 -70.2616 173.0624 177.6211 54.9035 -61.7725 -63.2743 174.0081 57.3321 53.5154 178.5138 -65.9182 -71.5701 53.4283 168.9963 170.1155 -64.886 50.6819 56.0538 177.1231 -66.5737 -68.8365 52.2328 168.536 173.801 -65.1296 51.1735 54.6783 -67.2047 175.5266 179.1184 57.2354 -60.0333 -63.5384 174.5786 57.3099 -57.4628 -179.1495 62.1658 65.6961 -55.9906 -174.6753 -178.2315 60.0818 -58.603 -164.799 18.8686 -42.81 140.8577 76.836 -99.4964 -171.882 -53.5401 68.9075 63.4775 -178.1806 -55.733 -51.5151 66.8268 -170.7256 56.8871 -123.1383 -176.9831 2.9915 -60.8435 119.1312 -54.8848 67.3072 -177.3045 68.18 -169.628 -54.2396 -176.0618 -53.8698 61.5186 174.0039 51.8356 -63.3967 53.8528 -68.3155 176.4521 -69.7206 168.1111 52.8788 -179.3295 1.3508 -2.4251 178.2553 -45.1466 -167.3719 74.7563 77.2219 -45.0034 -162.8752 -166.2969 71.4778 -46.394 14.9226 136.5359 -105.4256 -165.9375 -44.3242 73.7143 -0.8002 179.3555 179.9726 0.1284 -0.0447 -179.8528 179.8286 0.0205 179.8629 -0.1375 0.0329 -179.9675 -179.8251 0.1725 -0.0638 179.9338 -0.0418 179.9741 179.9586 -0.0256 -179.9354 0.0545 0.0672 -179.9429 179.987 -0.003 -0.029 179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20708 LenP2D= 63048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.53D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00524 0.00570 0.00580 0.00642 0.00739 0.00918 0.01096 0.01225 0.01351 0.01372 0.01413 0.01499 0.01710 0.01901 0.01951 0.02010 0.02015 0.02037 0.02072 0.02101 0.02116 0.02132 0.02148 0.02162 0.02173 0.02190 0.02248 0.02462 0.03424 0.03564 0.03593 0.03860 0.04060 0.04145 0.04260 0.04364 0.04499 0.04517 0.04631 0.04777 0.04873 0.04931 0.05049 0.05335 0.05506 0.05509 0.05580 0.05774 0.06069 0.06104 0.06343 0.06622 0.06803 0.06870 0.07882 0.08212 0.08260 0.08498 0.08796 0.08876 0.09057 0.09169 0.09288 0.09875 0.10220 0.10237 0.10680 0.10748 0.11566 0.11737 0.12233 0.13884 0.14565 0.15393 0.15557 0.15717 0.15984 0.16000 0.16000 0.16010 0.16026 0.16042 0.16049 0.16084 0.16658 0.17009 0.17605 0.18533 0.19636 0.19870 0.21759 0.22431 0.22940 0.23709 0.24089 0.24263 0.24615 0.24817 0.24926 0.25565 0.26021 0.26489 0.27139 0.27204 0.27278 0.27652 0.28338 0.28555 0.29418 0.29523 0.30051 0.31387 0.31702 0.32576 0.33041 0.33506 0.33644 0.33686 0.33728 0.33801 0.33846 0.33897 0.33933 0.33985 0.34015 0.34023 0.34033 0.34048 0.34077 0.34085 0.34117 0.34159 0.34191 0.34203 0.34251 0.34329 0.34382 0.34435 0.34684 0.34914 0.35146 0.35292 0.35933 0.38665 0.38960 0.39799 0.41041 0.41970 0.42243 0.43610 0.45311 0.45748 0.45867 0.46231 0.46777 0.49170 0.50566 0.51917 0.52730 0.54778 0.91458 RFO step: Lambda=-1.22057597D-07. 1 2 0.00117829 0.00000087 0.00000068 0.00000016 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 R60 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.77371 1.88106 2.63235 2.80726 2.37936 2.66540 2.76022 2.81890 2.79778 2.80979 2.66377 2.64704 1.92219 2.94196 2.92840 2.95164 2.09638 2.92335 2.92725 2.10138 2.92999 2.08644 2.09601 2.84738 2.13346 2.93737 2.87991 2.10087 2.09088 2.12271 2.92006 2.09007 2.09301 2.90094 2.10045 2.09518 2.08833 2.62664 2.92366 2.11751 2.08922 2.84827 2.74075 2.09407 2.09412 2.72017 2.68535 2.67288 2.65182 2.07039 2.67013 2.06746 2.69958 2.06755 2.07631 2.08398 2.08375 2.07912 2.09493 2.09504 1.86365 2.02307 2.04716 1.93055 1.97555 1.97655 1.90233 2.18922 2.19102 1.93867 1.91590 1.88449 1.98073 1.86854 1.87126 1.91171 1.95726 1.87631 1.95825 1.87349 1.88284 1.92665 1.95583 1.90338 1.88831 1.90951 1.87920 1.90742 1.89209 1.91305 1.97763 1.86735 1.90577 1.96662 1.96923 1.87066 1.93549 1.86409 1.84939 1.94457 1.88825 1.94287 1.91059 1.90350 1.87245 1.95362 1.90653 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0.00004 0.00003 0.00014 0.00007 0.00002 -0.00036 0.00008 0.00001 -0.00012 0.00007 0.00015 0.00012 -0.00001 0.00001 -0.00002 0.00013 -0.00001 -0.00021 -0.00004 -0.00010 0.00002 -0.00003 -0.00019 -0.00001 -0.00006 -0.00001 0.00010 0.00003 -0.00005 0.00003 -0.00002 0.00000 -0.00007 -0.00003 -0.00001 0.00003 -0.00005 -0.00003 -0.00006 -0.00012 -0.00003 0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00006 -0.00011 -0.00002 0.00000 0.00005 -0.00005 0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00007 0.00004 0.00004 -0.00018 0.00005 0.00028 -0.00004 -0.00034 -0.00036 0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00001 0.00004 -0.00010 0.00010 0.00005 0.00001 -0.00003 0.00004 -0.00005 -0.00001 -0.00002 -0.00009 -0.00007 0.00009 0.00001 0.00008 0.00006 -0.00007 -0.00010 0.00012 0.00011 -0.00013 0.00015 0.00023 0.00020 -0.00033 -0.00020 -0.00006 0.00008 -0.00009 -0.00013 0.00012 -0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00008 0.00000 -0.00003 -0.00034 -0.00004 0.00005 0.00007 -0.00002 0.00028 0.00004 -0.00011 0.00007 -0.00014 0.00002 0.00011 -0.00001 -0.00002 0.00003 0.00012 -0.00021 0.00005 -0.00005 0.00011 -0.00002 0.00000 0.00008 -0.00008 0.00000 -0.00011 0.00018 0.00007 -0.00006 -0.00008 -0.00004 0.00007 -0.00003 -0.00005 0.00013 -0.00008 -0.00001 -0.00007 0.00007 0.00006 0.00002 -0.00008 0.00001 0.00016 -0.00017 0.00001 0.00012 -0.00012 0.00010 -0.00003 -0.00007 0.00011 0.00009 0.00007 0.00002 -0.00003 -0.00024 0.00013 0.00007 0.00007 0.00001 0.00002 -0.00028 0.00012 0.00026 -0.00008 -0.00022 0.00000 -0.00088 -0.00101 -0.00082 0.00007 0.00006 0.00001 -0.00012 0.00015 -0.00006 0.00009 -0.00017 -0.00085 -0.00071 -0.00096 0.00023 0.00009 0.00019 0.00101 0.00087 0.00097 0.00019 0.00031 0.00042 -0.00046 -0.00034 -0.00023 0.00030 0.00021 0.00044 0.00035 -0.00012 0.00010 -0.00025 -0.00003 0.00001 0.00009 0.00007 -0.00002 0.00007 0.00004 -0.00015 -0.00006 -0.00009 0.00012 0.00008 0.00008 0.00015 0.00011 0.00011 0.00022 0.00018 0.00018 -0.00026 -0.00040 -0.00023 -0.00024 -0.00038 -0.00020 -0.00020 -0.00034 -0.00016 -0.00015 -0.00013 -0.00003 -0.00021 -0.00020 -0.00010 -0.00019 -0.00017 -0.00007 0.00007 -0.00002 0.00003 0.00016 0.00007 0.00012 0.00011 0.00002 0.00007 -0.00017 -0.00021 -0.00020 -0.00024 -0.00028 -0.00026 -0.00008 -0.00012 -0.00011 0.00100 0.00110 0.00111 0.00122 0.00123 0.00134 0.00053 0.00031 0.00069 0.00037 0.00015 0.00053 0.00073 0.00051 0.00089 -0.00131 -0.00108 -0.00120 -0.00097 -0.00164 -0.00140 -0.00003 -0.00025 -0.00014 0.00002 -0.00020 -0.00008 0.00003 -0.00019 -0.00007 -0.00058 -0.00038 -0.00044 -0.00018 0.00002 -0.00005 -0.00038 -0.00018 -0.00025 -0.00059 -0.00021 -0.00069 -0.00031 0.00015 0.00014 0.00019 -0.00006 -0.00008 -0.00003 -0.00005 -0.00007 -0.00002 -0.00003 -0.00013 -0.00022 -0.00052 -0.00061 -0.00070 0.00014 -0.00008 0.00057 0.00035 -0.00001 -0.00022 0.00017 -0.00004 0.00027 0.00023 0.00003 -0.00001 -0.00019 -0.00022 0.00006 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00009 -0.00007 -0.00006 -0.00005 0.00008 0.00007 0.00006 0.00005 2.77385 1.88112 2.63236 2.80690 2.37945 2.66542 2.76011 2.81897 2.79793 2.80991 2.66377 2.64706 1.92217 2.94209 2.92839 2.95143 2.09634 2.92325 2.92727 2.10135 2.92980 2.08643 2.09595 2.84737 2.13356 2.93740 2.87987 2.10089 2.09086 2.12271 2.91998 2.09004 2.09299 2.90097 2.10040 2.09515 2.08827 2.62652 2.92363 2.11755 2.08919 2.84823 2.74073 2.09408 2.09410 2.72018 2.68530 2.67277 2.65180 2.07039 2.67018 2.06741 2.69960 2.06754 2.07627 2.08401 2.08379 2.07906 2.09497 2.09508 1.86347 2.02312 2.04743 1.93051 1.97521 1.97620 1.90234 2.18920 2.19103 1.93861 1.91594 1.88448 1.98077 1.86844 1.87136 1.91175 1.95726 1.87628 1.95829 1.87344 1.88283 1.92663 1.95574 1.90331 1.88839 1.90952 1.87928 1.90749 1.89202 1.91295 1.97775 1.86745 1.90564 1.96676 1.96946 1.87086 1.93516 1.86388 1.84933 1.94465 1.88815 1.94274 1.91072 1.90349 1.87248 1.95358 1.90655 1.90374 1.93252 1.90903 1.85565 1.93934 1.86645 1.91474 1.92352 1.90093 1.91876 1.95264 1.92876 1.93522 1.88273 1.89588 1.86565 2.17747 1.90753 2.19818 1.94038 1.94261 1.87968 1.90474 1.91983 1.87538 2.11516 1.87268 2.29535 1.90219 1.90714 1.90884 1.94255 1.93333 1.86933 2.12623 1.95567 2.20108 1.86965 2.34735 2.06618 1.87256 2.26331 2.14732 2.08608 2.10568 2.09142 2.03678 2.11743 2.12897 2.10790 2.12057 2.05471 2.16579 1.99530 2.12210 1.82770 1.92629 1.92041 1.94451 1.94093 1.90326 1.83825 1.94472 1.94503 1.91281 1.91276 1.90901 -1.14926 3.03404 0.95376 -0.03483 3.08611 3.12307 1.02848 -1.07276 0.00902 -3.13275 3.13941 1.06673 -1.07099 1.08816 -3.03173 -0.95325 -2.95639 -0.79310 1.28538 -1.08642 3.09563 1.04252 2.95867 0.85753 -1.19558 1.16667 -0.96078 -3.01218 -2.90178 1.25396 -0.79744 3.13873 -0.00657 0.03325 -3.11205 0.00338 -3.13817 3.10882 -0.03273 -0.91087 1.27529 -2.94116 -3.11579 -0.92963 1.13711 1.13277 -2.96426 -0.89752 0.94192 -1.16410 3.04022 3.11051 1.00448 -1.07438 -1.11149 3.06567 0.98681 0.95878 -3.11610 -1.08679 -1.22204 0.98626 3.01558 3.00164 -1.07324 0.95608 0.98151 3.06933 -1.16997 -1.20406 0.88376 2.92765 3.01360 -1.18177 0.86212 0.94324 -1.20343 3.05824 3.10361 0.95693 -1.06458 -1.11961 3.01690 0.99538 -1.01537 -3.12731 1.05460 1.13046 -0.98148 -3.08275 -3.10994 1.06131 -1.03997 -2.91871 0.22720 -0.79806 2.34785 1.28140 -1.85588 -3.04788 -0.98212 1.12414 1.00877 3.07453 -1.10240 -0.99819 1.06757 -3.10935 0.86279 -2.30053 3.08785 -0.07547 -1.17930 1.94056 -0.96040 1.13783 -3.07986 1.17149 -3.01346 -0.94797 -3.07233 -0.97411 1.09139 3.07711 0.95220 -1.06408 0.96714 -1.15778 3.10913 -1.12840 3.02988 1.01360 -3.13610 0.00697 0.00174 -3.13838 -0.84882 -2.97498 1.26708 1.30050 -0.82566 -2.86678 -2.92931 1.22771 -0.81341 0.30024 2.40478 -1.80066 -2.84324 -0.73869 1.33905 -0.00481 3.14019 3.13847 0.00028 0.00086 -3.14077 3.13969 -0.00194 3.13997 -0.00473 0.00208 3.14056 3.14119 0.00216 -0.00036 -3.13939 0.00000 3.13988 -3.13851 0.00137 -3.13925 0.00253 -0.00024 3.14154 3.13934 -0.00242 -0.00060 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.009400 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464041e-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 R60 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 27 27 27 28 28 28 14 47 20 27 20 26 28 10 12 17 16 22 46 8 9 11 29 12 13 30 10 31 32 16 33 14 20 34 35 36 15 37 38 15 39 40 41 18 19 42 43 19 21 44 45 22 23 24 25 48 26 49 26 50 51 52 53 54 55 56 1.4678 0.9954 1.393 1.4855 1.2591 1.4105 1.4606 1.4917 1.4805 1.4869 1.4096 1.4008 1.0172 1.5568 1.5496 1.5619 1.1094 1.547 1.549 1.112 1.5505 1.1041 1.1092 1.5068 1.129 1.5544 1.524 1.1117 1.1064 1.1233 1.5452 1.106 1.1076 1.5351 1.1115 1.1087 1.1051 1.39 1.5471 1.1205 1.1056 1.5072 1.4503 1.1081 1.1082 1.4395 1.421 1.4144 1.4033 1.0956 1.413 1.0941 1.4286 1.0941 1.0987 1.1028 1.1027 1.1002 1.1086 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 14 20 26 10 10 12 16 16 22 8 8 8 9 9 11 7 7 7 12 12 13 7 7 7 10 10 31 5 5 5 9 9 16 7 7 7 14 14 20 5 5 5 8 8 35 8 8 8 15 15 37 1 1 1 11 11 15 13 13 13 14 14 40 6 6 10 5 5 5 19 19 42 16 16 19 17 17 17 18 18 44 2 2 3 18 18 22 6 6 21 21 21 25 22 22 26 23 23 26 4 4 24 2 2 2 51 51 52 4 4 4 54 54 55 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 47 27 28 12 17 17 22 46 46 9 11 29 11 29 29 12 13 30 13 30 30 10 31 32 31 32 32 9 16 33 16 33 33 14 20 34 20 34 34 8 35 36 35 36 36 15 37 38 37 38 38 11 15 39 15 39 39 14 40 41 40 41 41 10 18 18 19 42 43 42 43 43 19 21 21 18 44 45 44 45 45 3 11 11 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 24 25 25 51 52 53 52 53 53 54 55 56 55 56 56 106.7793 115.9134 117.2934 110.6122 113.1905 113.2482 108.9956 125.4328 125.5364 111.0776 109.7732 107.9731 113.4877 107.0595 107.2153 109.5327 112.1425 107.5047 112.1997 107.3431 107.8788 110.3889 112.0606 109.0558 108.1921 109.4066 107.67 109.2873 108.4085 109.6094 113.3099 106.9912 109.1924 112.6788 112.8285 107.181 110.8955 106.8043 105.9621 111.4155 108.1885 111.3181 109.4689 109.0625 107.2836 111.9341 109.2361 109.0784 110.7207 109.379 106.323 111.1355 106.9422 109.7038 110.2059 108.9165 109.9205 111.8754 110.5161 110.8757 107.8806 108.6252 106.8873 124.7604 109.2946 125.9446 111.1688 111.3153 107.6952 109.1361 109.9919 107.4524 121.1894 107.2923 131.5183 108.9877 109.2772 109.3581 111.2959 110.7751 107.1092 121.8266 112.0472 126.114 107.1258 134.4857 118.3883 107.29 129.6816 123.0284 119.5202 120.6456 119.8339 116.6984 121.3104 121.991 120.7733 121.4933 117.7333 124.0848 114.3241 121.5911 104.7131 110.363 110.0277 111.4111 111.2092 109.0624 105.3165 111.4205 111.4381 109.5951 109.5918 109.3942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 47 47 47 27 27 20 20 20 28 28 26 26 26 12 12 12 17 17 17 10 10 10 17 17 17 10 10 10 12 12 12 22 22 46 46 16 16 46 46 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 9 9 9 29 29 29 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 7 7 7 31 31 31 32 32 32 5 5 9 9 33 33 7 7 7 20 20 20 34 34 34 7 7 14 14 34 34 8 8 8 37 37 37 38 38 38 1 1 1 11 11 11 39 39 39 6 6 10 10 5 5 5 42 42 42 43 43 43 16 16 16 21 21 21 16 16 19 19 18 18 23 23 18 18 22 22 6 6 21 21 21 21 48 48 22 22 49 49 23 23 50 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 14 20 20 27 27 27 26 26 28 28 28 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 15 39 3 11 51 52 53 24 25 54 55 56 9 16 33 9 16 33 8 35 36 8 35 36 19 42 43 19 42 43 10 18 10 18 21 24 21 24 12 13 30 12 13 30 12 13 30 10 31 32 10 31 32 10 31 32 14 20 34 14 20 34 14 20 34 5 35 36 5 35 36 5 35 36 15 37 38 15 37 38 15 37 38 5 16 33 5 16 33 5 16 33 6 18 6 18 6 18 1 15 39 1 15 39 1 15 39 2 3 2 3 2 3 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 19 21 19 21 18 44 45 18 44 45 18 44 45 17 44 45 17 44 45 22 23 22 23 6 24 6 24 25 48 25 48 26 49 26 49 26 50 26 50 4 25 4 25 4 24 4 -65.8549 173.8225 54.6513 -1.9827 176.8211 178.9891 58.9855 -61.4181 0.5129 -179.4965 179.8742 61.1256 -61.3719 62.3504 -173.7104 -54.6077 -169.34 -45.4008 73.7019 -62.2606 177.3611 59.721 169.4611 49.0828 -68.5573 66.8345 -55.0662 -172.6091 -166.2331 71.8662 -45.6767 179.8185 -0.3886 1.8798 -178.3272 0.2007 -179.8097 178.1367 -1.8737 -52.1897 73.0634 -168.5198 -178.5206 -53.2675 65.1493 64.9112 -169.8356 -51.4188 53.9614 -66.7029 174.1874 178.2107 57.5465 -61.5632 -63.6964 175.6394 56.5297 54.9491 -178.5163 -62.2553 -70.0043 56.5302 172.7913 171.9929 -61.4726 54.7885 56.2449 175.867 -67.0323 -68.9752 50.6469 167.7476 172.6772 -67.7007 49.4 54.0397 -68.9503 175.2225 177.8141 54.8241 -61.003 -64.1556 172.8544 57.0273 -58.1664 -179.1696 60.4356 64.7842 -56.219 -176.6138 -178.1815 60.8153 -59.5795 -167.2868 12.9546 -45.7893 134.4521 73.3481 -106.4105 -174.6609 -56.2892 64.3691 57.7771 176.1488 -63.1929 -57.2335 61.1381 -178.2036 49.5093 -131.7489 176.9895 -4.2686 -67.4754 111.2664 -55.0246 65.2076 -176.4547 67.1203 -172.6474 -54.3098 -176.0337 -55.8014 62.5362 176.3384 54.5785 -60.942 55.4232 -66.3367 178.1428 -64.6306 173.6094 58.089 -179.6511 0.4115 0.1388 -179.7986 -48.6426 -170.4618 72.5876 74.517 -47.3022 -164.2528 -167.8344 70.3465 -46.6042 17.2041 137.7912 -103.1577 -162.8757 -42.2886 76.7625 -0.2835 179.9242 179.788 -0.0042 0.0501 -179.9404 179.8816 -0.1089 179.8918 -0.284 0.1175 179.9417 179.9878 0.1361 -0.024 -179.8757 0.0025 179.9033 -179.8231 0.0776 -179.8608 0.1492 -0.0102 179.9998 179.8664 -0.1427 -0.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2463999999997 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741781 0.0938905 0.0779164 -13.98814 -10.03817 -9.96113 -9.94761 -9.94154 -9.94038 -9.93662 -9.92263 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -18.82518 -18.78075 -18.77812 -18.74110 -14.03239 -13.98814 -10.03817 -9.96113 -9.94761 -9.94154 -9.94038 -9.93662 -9.92263 -9.91731 -9.91379 -9.91372 -9.91355 -9.91025 -9.89991 -9.89938 -9.89098 -9.88982 -9.88651 -9.88323 -9.88113 -9.88020 -9.87986 -9.87635 -1.04812 -0.98147 -0.97029 -0.93157 -0.90832 -0.85483 -0.77526 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0.00642 -0.00881 -0.00072 -0.05306 -0.17145 0.03369 -0.01220 0.00323 -0.00463 -0.02519 0.00809 -0.00092 0.00160 -0.00092 0.00771 -0.00143 0.00024 -0.00011 0.02209 -0.04817 0.02306 -0.01419 -0.00433 0.00137 0.00018 0.00068 -0.00061 0.05303 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 -0.9802 -1.9450 4.2694 4.7929 -191.1999 -140.7780 -168.9977 -8.3121 -12.4228 -8.6034 -24.2080 26.2138 -2.0059 -8.3121 -12.4228 -8.6034 21.5123 -40.1570 12.1603 43.0774 -15.1662 71.1409 6.6109 -11.1706 33.1956 22.8501 -14189.7678 -3698.3607 -1140.5220 -65.9012 -340.4991 -34.0802 -92.8318 -51.7825 -30.8161 -2338.5359 -2540.5570 -801.4953 -123.6946 -106.7284 45.8241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647881 0.0908943 0.0754339 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= 325 325 325 325 325 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20545 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.22D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 324 324 324 324 324 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.37943183519 -1263.44169276595 -0.062260930754 -1263.75776014705 -0.316067381107 -1263.51884541184 0.238914735213 -1263.86554800114 -0.346702589301 -1263.87961005077 -0.014062049627 -1263.88143390510 -0.001823854335 -1263.88174383243 -0.000309927330 -1263.88175927681 -0.000015444381 -1263.88191499041 -0.000155713591 -1263.88193290570 -0.000017915294 -1263.88192710447 0.000005801229 -1263.88193431962 -0.000007215154 -1263.88193450394 -0.000000184310 -1263.88193450750 -0.000000003569 -1263.88193450776 -0.000000000254 -1263.88193450791 -0.000000000151 -1263.88193450789 0.000000000022 -1263.88193451 18 1.259500867589e+03 -8.353584479203e+03 3.127533628946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. -3.85653847e-01 -7.65228994e-01 1.67971433e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.026736178 0.002419569 -0.009692808 -0.001916471 0.008608159 0.012428111 0.008172332 -0.043200600 -0.025507799 0.035911961 -0.000057844 -0.009032217 0.005163544 0.003351665 -0.005687991 -0.004745070 -0.035536814 0.003036723 0.005052110 0.008041140 0.005080121 0.003633427 0.002610981 -0.005924322 -0.006172034 -0.000127925 -0.001941749 0.001006699 -0.000458371 -0.014540725 0.004778909 0.006255224 -0.000217525 -0.005897871 -0.005447003 -0.006973503 0.002096075 -0.000400018 0.000361697 0.003923279 0.012459326 -0.000152808 -0.004355819 0.001238628 -0.002520437 -0.010674117 0.026642440 0.002953831 0.009254780 -0.002164896 -0.010945464 -0.012301626 0.015615281 0.002721631 -0.003546079 0.001257244 -0.000160266 -0.010066803 0.042699285 0.007274519 0.011678272 0.020127851 -0.004630601 0.008383835 -0.019810249 0.000119361 0.003162893 -0.000140881 -0.000656682 -0.018154695 -0.000156839 0.004949520 0.009254700 0.025407423 -0.004045782 -0.023419502 -0.013775033 0.006780954 0.004805145 -0.021294305 0.013106857 0.011804055 -0.015627778 -0.002030844 -0.001247272 -0.002338905 0.005923902 -0.006920868 0.001310237 0.003714554 0.002943763 0.002768061 -0.004284148 0.001373783 -0.007756778 0.004033116 -0.005519287 -0.002142417 0.016617441 -0.005078219 0.005230090 0.002341944 0.001747466 0.005595005 -0.002749621 -0.002156229 -0.000867797 0.015763570 0.007542088 0.000979527 0.000701344 -0.000927502 0.006783949 -0.000426984 0.012342030 -0.000098598 0.000582639 -0.006747332 -0.002349943 0.004102930 0.000212595 -0.001993778 -0.006187349 0.003525327 -0.000225542 0.013911032 -0.006475754 0.003340065 -0.001715427 0.004803196 0.006179084 0.003109581 -0.001021407 0.005926767 -0.005948636 -0.003006413 -0.005474340 0.000148177 0.003285287 -0.018764317 -0.000958645 0.001691043 0.005846391 -0.000956379 0.002594561 -0.007519583 -0.000237523 0.005500989 -0.001676660 -0.001283067 -0.000887164 0.003943175 0.004725794 0.004153299 -0.005256658 -0.004150616 -0.001615271 -0.006179340 -0.003887502 0.006336370 0.000702879 -0.001645542 -0.009301061 -0.002546386 -0.001825468 -0.007243771 -0.001949847 0.006429083 0.043200600 0.010104893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.90741707975 -1263.90741789441 -0.000000814653 -1263.90756939959 -0.000151505180 -1263.90756991419 -0.000000514599 -1263.90756598131 0.000003932875 -1263.90758349685 -0.000017515537 -1263.90758443912 -0.000000942275 -1263.90758444606 -0.000000006933 -1263.90758444669 -0.000000000633 -1263.90758444669 0.000000000000 -1263.90758444676 -0.000000000067 -1263.90758445 11 1.257721097323e+03 -8.275406774165e+03 3.089643839340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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 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-0.159890 -0.063013 -0.030981 -0.001654 0.024360 0.036145 0.044952 0.050532 0.061800 0.073218 0.076869 0.080337 0.091362 0.096752 0.099164 0.102639 0.106904 0.111251 0.112795 0.121204 0.126669 0.130609 0.134117 0.139311 0.140534 0.143994 0.151148 0.152831 0.155187 0.156698 0.158227 0.161399 0.168185 0.169858 0.171716 0.175171 0.176660 0.178417 0.183227 0.184416 0.190956 0.192531 0.197229 0.198676 0.202507 0.203552 0.208250 0.210272 0.219744 0.220966 0.224150 0.229707 0.236843 0.237997 0.244763 0.245268 0.250088 0.254341 0.257038 0.263789 0.265995 0.272001 0.277279 0.288054 0.290031 0.291092 0.298232 0.302077 0.306738 0.312900 0.317328 0.322372 0.325221 0.330015 0.337362 0.339049 0.345569 0.346773 0.357785 0.361615 0.365725 0.370006 0.375748 0.378946 0.384195 0.388215 0.393374 0.398271 0.403138 0.410648 0.415324 0.418323 0.420933 0.427883 0.429745 0.433461 0.441550 0.445593 0.456085 0.459003 0.472065 0.476900 0.484158 0.488246 0.490075 0.495291 0.496368 0.508518 0.509552 0.521227 0.529368 0.534861 0.543644 0.554946 0.570800 0.579184 0.579562 0.581789 0.593847 0.596990 0.610211 0.629621 0.633500 0.636647 0.647156 0.661133 0.669866 0.678303 0.714654 0.721746 0.729284 0.742170 0.773054 0.779701 0.795069 0.797784 0.807448 0.808296 0.815813 0.828459 0.830967 0.837078 0.845014 0.859920 0.862921 0.867910 0.873568 0.875926 0.879210 0.887312 0.919256 0.925650 0.931757 0.950356 0.966193 0.970768 0.986258 0.997499 1.002471 1.007089 1.011348 1.018757 1.032464 1.044299 1.047188 1.053588 1.059269 1.067435 1.073495 1.082565 1.084379 1.092319 1.107555 1.120214 1.123192 1.132511 1.145523 1.151920 1.157096 1.178433 1.181775 1.183345 1.194915 1.227757 1.229015 1.234963 1.240473 1.257343 1.265789 1.281441 1.294977 1.329808 1.352129 1.396111 1.432142 1.452896 1.470587 1.486716 1.515651 1.547377 1.569797 1.640652 1.686886 1.735759 1.784057 1.812330 22.347608 22.425708 22.494167 22.507390 22.518180 22.528526 22.559791 22.580139 22.591143 22.600253 22.623357 22.640771 22.647714 22.677666 22.688432 22.693077 22.706251 22.715970 22.736397 22.747575 22.782897 22.841759 31.535904 31.573719 41.499499 41.540548 41.561831 41.572819 29.115720 29.116535 29.116932 29.117912 22.044966 22.048521 15.955960 15.958403 15.957388 15.959953 15.958371 15.957675 15.953636 15.953217 15.955043 15.957320 15.958355 15.957765 15.957511 15.955702 15.953773 15.954883 15.956689 15.952386 15.952797 15.957492 15.954862 15.956479 2.484793 2.535361 2.788740 2.535343 1.794071 1.676981 1.415807 1.586215 1.563924 1.438543 1.607432 1.549352 1.595837 1.644057 1.638473 1.585355 1.642809 1.565644 1.538253 1.444868 1.533054 1.593140 1.444797 1.583955 1.716894 1.445353 1.338063 1.173488 1.384121 1.453338 1.490515 1.275402 1.397487 1.565384 1.769136 1.250531 1.277968 1.166157 1.209913 1.410678 1.239955 1.213136 1.288480 1.278146 1.357277 1.314332 1.211017 1.371195 1.353334 1.428036 1.361269 1.420944 1.288890 1.595897 1.593223 1.364794 1.381978 1.518689 1.456930 1.352357 1.422087 1.546454 1.884610 1.649504 1.978681 1.937790 1.424882 1.858999 1.443460 2.321632 1.407087 2.220491 1.449166 1.666123 1.552229 2.268614 1.516150 1.680586 1.886892 1.602043 1.399044 1.870953 1.425110 1.428951 1.132139 1.305386 1.181510 1.413036 1.389358 1.260419 1.190880 1.369004 1.248067 1.421223 1.542911 1.595338 1.334884 1.484769 1.690031 1.428476 1.500687 1.261267 1.480658 1.292553 1.377228 1.378888 1.582792 1.485433 1.198084 1.259992 1.286786 1.329617 1.530706 1.563684 1.467660 1.613851 1.370854 1.498983 1.670423 1.485658 1.577651 1.461169 1.593584 1.601226 1.719158 1.551249 1.115077 1.552359 1.441071 1.674177 1.590750 1.795531 1.770729 1.952689 2.005583 1.980523 1.530149 1.375611 1.613530 1.528845 1.535454 1.988736 1.975343 1.763044 1.541168 1.816302 1.725882 1.682021 1.838461 1.607808 1.792819 1.522473 2.206734 1.935866 1.970138 1.813576 1.585083 1.797992 2.110852 1.820866 2.177502 1.827296 1.712028 1.751008 2.113979 2.264939 1.978007 2.154773 1.859170 1.992660 1.679515 2.161072 2.049150 2.346637 2.304815 2.344679 2.267874 2.300165 1.946794 2.263423 2.102518 1.982866 2.187919 2.316033 2.042190 2.117826 2.078597 2.154405 2.123639 2.035158 2.147400 1.841341 2.134367 1.909209 2.995763 2.232476 2.100621 2.135625 3.018673 2.411793 2.310874 2.256515 2.501805 2.455251 2.635882 2.566494 2.384178 2.460156 2.474887 2.621608 2.646362 2.471869 2.290629 2.615247 2.504926 2.235504 2.739136 2.600043 2.652363 2.840587 2.670637 2.818588 2.635994 2.877955 2.772975 2.873099 2.817334 2.894692 2.842113 2.834241 2.893961 2.875483 2.868225 2.888311 2.912754 2.936304 2.705551 2.722645 2.663849 2.530624 2.711418 2.918507 2.787746 2.742106 2.869299 2.733002 2.921929 2.893139 2.826180 2.890946 2.748009 2.817681 2.745373 2.826817 2.843865 2.889708 2.659434 2.786290 2.953006 2.948769 2.899172 2.862288 2.830138 2.979835 2.968912 2.955315 2.902770 3.096214 3.043358 3.104887 3.132003 3.095074 3.501750 3.470175 3.299737 4.509337 4.529032 5.361230 4.939021 5.354041 57.407678 57.410483 57.391839 57.409505 57.391202 57.413833 57.407694 57.411842 57.414521 57.406709 57.408421 57.401230 57.407315 57.374716 57.390584 57.385855 57.388073 57.394492 57.397421 57.400605 57.390067 57.389564 80.071669 80.072479 105.848549 105.840487 105.845476 105.841173 1.257721097323D+03 PT10664.400S Sat Sep 2 00:33:47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|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 1.13227 0.85951 0.93993 0.91145 1.14036 1.01989 1.31173 0.39686 0.22157 0.50702 1.13232 0.85931 0.94815 0.88235 1.25429 1.11362 1.08599 0.45323 0.26930 0.23371 1.13245 0.85921 0.97078 0.84577 1.03148 1.20316 1.17262 0.37480 0.30533 0.32856 1.13220 0.85947 0.93889 0.87976 1.18447 0.98194 1.30873 0.36610 0.11959 0.46589 1.15938 0.83081 0.82768 0.79598 0.90633 0.89155 1.21964 0.05375 0.03780 0.37829 1.15904 0.83112 0.82301 0.72769 0.99821 1.00135 1.15916 0.16504 0.15471 0.43708 1.17429 0.81400 0.71489 0.63706 0.84965 0.86347 0.91809 -0.02368 0.01781 0.12684 1.17429 0.81399 0.71872 0.61114 0.89653 0.85860 0.87728 0.07558 0.01315 0.03463 1.17423 0.81402 0.71973 0.66904 0.86688 0.89164 0.92475 0.09813 0.18080 0.23564 1.17428 0.81392 0.72615 0.58171 0.88738 0.81793 0.92138 0.02910 -0.00909 0.11604 1.17423 0.81386 0.72343 0.61193 0.91690 0.85098 0.90362 0.16142 0.04085 0.07612 1.17428 0.81407 0.72942 0.66076 0.81250 0.92375 0.91837 0.04280 0.18473 0.22518 1.17423 0.81420 0.72091 0.62691 0.91440 0.90454 0.86712 0.17432 0.17576 0.10505 1.17437 0.81406 0.74069 0.53680 0.82626 0.87293 0.87460 0.09613 0.09033 0.11312 1.17423 0.81414 0.72385 0.61835 0.90457 0.85755 0.92708 0.16185 0.07775 0.19417 1.17422 0.81379 0.74895 0.35096 0.92728 0.83585 0.85756 -0.03736 -0.00121 0.20297 1.17430 0.81416 0.73275 0.62364 0.84909 0.87890 0.91629 0.04956 0.14847 0.19558 1.17419 0.81381 0.73856 0.39015 0.89753 0.90975 0.85022 -0.06732 -0.01013 0.20343 1.17420 0.81415 0.72265 0.63325 0.88415 0.89608 0.92296 0.12466 0.16575 0.18362 1.17456 0.81371 0.80354 0.24929 0.72732 0.93975 0.80342 0.18643 0.09692 0.05071 1.17419 0.81376 0.74768 0.41114 0.93033 0.90817 0.83940 -0.05823 -0.16486 0.20350 1.17424 0.81377 0.75764 0.27826 0.83528 0.96034 0.83587 0.00267 -0.04394 0.17948 1.17434 0.81401 0.74790 0.55581 0.90925 0.94238 0.77619 0.06444 0.19525 0.24328 1.17417 0.81403 0.73316 0.55991 0.90539 0.93195 0.85232 0.13348 0.19040 0.30400 1.17428 0.81410 0.74471 0.53003 0.93749 0.90148 0.81769 0.17590 0.03342 0.25529 1.17436 0.81396 0.77606 0.26712 0.84658 0.88981 0.83741 0.00769 -0.15190 0.17878 1.17427 0.81432 0.75030 0.66217 0.97098 0.73744 0.96229 0.18888 0.06958 0.19642 1.17428 0.81430 0.74869 0.67711 0.97199 0.72812 0.96777 0.22556 0.07351 0.18147 0.51976 0.23496 0.52144 0.27103 0.51551 0.22429 0.52260 0.29368 0.51969 0.27019 0.51093 0.20138 0.51994 0.25871 0.52163 0.28258 0.51685 0.23411 0.51959 0.28084 0.52348 0.24035 0.51612 0.27018 0.51682 0.26003 0.52060 0.28532 0.52022 0.25935 0.51685 0.27528 0.51642 0.25399 0.49896 0.20742 0.49118 0.15345 0.52075 0.23969 0.52040 0.23005 0.51535 0.23904 0.51557 0.24307 0.51509 0.25227 0.51381 0.24087 0.51697 0.23270 0.51708 0.26215 0.51730 0.26393 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.440567 -0.232257 -0.224157 -0.237039 -0.101206 -0.456405 -0.092414 -0.073907 -0.574866 -0.058798 -0.273341 -0.485868 -0.477430 -0.139293 -0.453540 0.126985 -0.382758 0.099817 -0.521470 0.154358 0.194902 0.206406 -0.422854 -0.598810 -0.384377 0.360127 -0.526652 -0.562791 0.245281 0.207528 0.260202 0.183719 0.210119 0.287684 0.221355 0.195785 0.249046 0.199570 0.236165 0.213706 0.223149 0.194085 0.220436 0.207873 0.229589 0.293615 0.355366 0.239567 0.249552 0.245610 0.241361 0.232646 0.245318 0.250336 0.220765 0.218775 0.00000 -13.99149 -10.04216 -9.96406 -9.95280 -9.94692 -9.94516 -9.94117 -9.93312 -9.92508 -9.92460 -9.92080 -9.91981 -9.91617 -9.90583 -9.90305 -9.89988 -9.89590 -9.89462 -9.89177 -9.88802 -9.88782 -9.88782 -9.88740 -1.02418 -0.95696 -0.94568 -0.91206 -0.89153 -0.85002 -0.77121 -0.75724 -0.72690 -0.71409 -0.70407 -0.68607 -0.67044 -0.66691 -0.65958 -0.64599 -0.62089 -0.59236 -0.57927 -0.56568 -0.55483 -0.54660 -0.53226 -0.51496 -0.50957 -0.48943 -0.48447 -0.47908 -0.45983 -0.45644 -0.44820 -0.43981 -0.43520 -0.42975 -0.42514 -0.41188 -0.40822 -0.40576 -0.40479 -0.39975 -0.39481 -0.38898 -0.38510 -0.37958 -0.37443 -0.37143 -0.36585 -0.35969 -0.35654 -0.35342 -0.35022 -0.33777 -0.32889 -0.32274 -0.31874 -0.31683 -0.31465 -0.30713 -0.30652 -0.30334 -0.29580 -0.29068 -0.27882 -0.27608 -0.27433 -0.27094 -0.26773 -0.26348 -0.25368 -0.23681 -0.22207 -0.20694 -0.18480 -0.16716 -0.15989 -0.06301 -0.03098 -0.00165 0.02436 0.03614 0.04495 0.05053 0.06180 0.07322 0.07687 0.08034 0.09136 0.09675 0.09916 0.10264 0.10690 0.11125 0.11279 0.12120 0.12667 0.13061 0.13412 0.13931 0.14053 0.14399 0.15115 0.15283 0.15519 0.15670 0.15823 0.16140 0.16819 0.16986 0.17172 0.17517 0.17666 0.17842 0.18323 0.18442 0.19096 0.19253 0.19723 0.19868 0.20251 0.20355 0.20825 0.21027 0.21974 0.22097 0.22415 0.22971 0.23684 0.23800 0.24476 0.24527 0.25009 0.25434 0.25704 0.26379 0.26599 0.27200 0.27728 0.28805 0.29003 0.29109 0.29823 0.30208 0.30674 0.31290 0.31733 0.32237 0.32522 0.33002 0.33736 0.33905 0.34557 0.34677 0.35779 0.36162 0.36573 0.37001 0.37575 0.37895 0.38420 0.38821 0.39337 0.39827 0.40314 0.41065 0.41532 0.41832 0.42093 0.42788 0.42975 0.43346 0.44155 0.44559 0.45608 0.45900 0.47207 0.47690 0.48416 0.48825 0.49008 0.49529 0.49637 0.50852 0.50955 0.52123 0.52937 0.53486 0.54364 0.55495 0.57080 0.57918 0.57956 0.58179 0.59385 0.59699 0.61021 0.62962 0.63350 0.63665 0.64716 0.66113 0.66987 0.67830 0.71465 0.72175 0.72928 0.74217 0.77305 0.77970 0.79507 0.79778 0.80745 0.80830 0.81581 0.82846 0.83097 0.83708 0.84501 0.85992 0.86292 0.86791 0.87357 0.87593 0.87921 0.88731 0.91926 0.92565 0.93176 0.95036 0.96619 0.97077 0.98626 0.99750 1.00247 1.00709 1.01135 1.01876 1.03246 1.04430 1.04719 1.05359 1.05927 1.06744 1.07350 1.08256 1.08438 1.09232 1.10756 1.12021 1.12319 1.13251 1.14552 1.15192 1.15710 1.17843 1.18178 1.18334 1.19492 1.22776 1.22902 1.23496 1.24047 1.25734 1.26579 1.28144 1.29498 1.32981 1.35213 1.39611 1.43214 1.45290 1.47059 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|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 1.13234 0.85945 0.94290 0.92683 1.13241 1.01324 1.29432 0.41041 0.23767 0.50900 1.13241 0.85926 0.95163 0.89839 1.24892 1.08043 1.08461 0.46452 0.28134 0.26455 1.13252 0.85918 0.97236 0.86260 1.03147 1.17240 1.17716 0.38992 0.30413 0.35500 1.13233 0.85936 0.94534 0.90282 1.14320 0.98014 1.30448 0.36729 0.15971 0.47478 1.15939 0.83083 0.82645 0.79322 0.90110 0.89022 1.21895 0.06319 0.04576 0.38862 1.15910 0.83113 0.81961 0.75639 0.98536 0.98702 1.15282 0.18364 0.17846 0.44388 1.17432 0.81402 0.71474 0.64497 0.84499 0.85702 0.91190 -0.01298 0.01867 0.12345 1.17432 0.81401 0.71846 0.61634 0.88979 0.85305 0.87390 0.07942 0.01829 0.03185 1.17427 0.81404 0.71977 0.66931 0.86059 0.88783 0.91794 0.09624 0.18116 0.22327 1.17433 0.81394 0.72403 0.60560 0.88156 0.81281 0.90980 0.01596 -0.00483 0.12288 1.17429 0.81390 0.72188 0.62662 0.91103 0.83393 0.89658 0.14426 0.02614 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55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.458563 -0.266072 -0.256744 -0.269454 -0.117723 -0.497425 -0.091104 -0.069429 -0.544411 -0.056074 -0.215932 -0.467655 -0.466515 -0.126124 -0.435827 0.153166 -0.373412 0.119480 -0.510551 0.164710 0.170494 0.236630 -0.416139 -0.552451 -0.379347 0.339052 -0.504678 -0.536565 0.239412 0.201243 0.247734 0.182904 0.190515 0.267091 0.212481 0.187455 0.243640 0.195549 0.218801 0.207757 0.223004 0.191037 0.212278 0.205691 0.226535 0.294941 0.360623 0.234885 0.242918 0.243393 0.236331 0.239442 0.247269 0.243724 0.216808 0.215205 0.00000 -2.76915033e-01 -6.52071284e-01 1.68120501e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7038 -1.6574 4.2732 4.6371 -191.4637 -139.9496 -170.3554 -11.0833 -13.8180 -9.7270 -24.2075 27.3066 -3.0992 -11.0833 -13.8180 -9.7270 43.5080 -43.2008 13.5071 52.3753 -18.3781 78.9830 8.4643 -10.5526 34.9425 24.4299 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-0.000005473 -0.000019727 -0.000039808 0.000055881 -0.000021348 -0.000002584 0.000022860 -0.000006305 0.000024841 0.000012407 -0.000001735 -0.000013566 -0.000034292 0.000011758 -0.000058486 0.000007492 0.000015533 -0.000006053 0.000034848 -0.000005933 -0.000014209 0.000026672 0.000004048 0.000002950 0.000089965 0.000008966 0.000054811 -0.000000146 -0.000009161 0.000009921 0.000006913 -0.000012509 0.000010438 -0.000005381 -0.000005730 -0.000009654 0.000000041 0.000004211 -0.000010327 0.000019503 -0.000002519 0.000009395 0.000018208 0.000008568 -0.000005850 -0.000007850 -0.000020454 0.000010437 -0.000007975 -0.000005058 0.000009059 0.000002841 -0.000019481 -0.000008513 0.000002113 0.000001431 0.000004984 -0.000008875 -0.000002854 -0.000021066 -0.000016102 0.000017021 0.000014390 -0.000004374 0.000005745 0.000004075 -0.000008292 0.000019969 -0.000009677 -0.000007013 -0.000008467 0.000002163 -0.000010345 0.000003858 -0.000010353 0.000002742 -0.000003235 0.000019196 -0.000008990 0.000000951 0.000000658 0.000012279 -0.000007193 0.000010408 -0.000014107 0.000013384 -0.000000073 -0.000003556 0.000000265 0.000018003 0.000021042 -0.000003142 -0.000002559 -0.000020426 0.000002128 -0.000000003 0.000001424 -0.000010164 -0.000010687 -0.000005550 -0.000003913 0.000003128 -0.000003851 0.000000010 -0.000018669 0.000002259 0.000011458 -0.000003561 -0.000003471 0.000014152 -0.000007837 -0.000003066 0.000000437 356.2463999999997 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000158700 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000158700-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000218 0.000040 0.019732 0.004574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2664.1341918405 336 784 336 103 103 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 56 56 56 1.00e+00 60 F C22H28N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:28,27,13,25,23,15,19,17,24,9,12,8,26,21,18,7,22,10,14,11,16,20,6,5,1,3,4,2/CRV:4.3,5.3,9.3,13.3,14.3,15.3,17.3,21.3,22.3,26.1/rA:56OOO1ONNCCCCCCCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s9;s7;s5s8;s8;s1s11;s13s14;s6s10;s5;s16;s17s18;s2s3s11;s18;s6s21;s21;s22;s23;s4s24s25;s2;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s19;s19;s6;s1;s23;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647881 0.0908943 0.0754339 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= 25200 NPrTT= 127932 LenC2= 20545 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.22D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 322 322 322 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.43214689193 -1263.44544071725 -0.013293825317 -1263.75390252034 -0.308461803088 -1263.37778403413 0.376118486211 -1263.87168075057 -0.493896716442 -1263.90281658959 -0.031135839027 -1263.90713746801 -0.004320878416 -1263.90743548753 -0.000298019520 -1263.90745447108 -0.000018983551 -1263.90754387782 -0.000089406736 -1263.90755740432 -0.000013526501 -1263.90755039199 0.000007012330 -1263.90756069821 -0.000010306217 -1263.90756093449 -0.000000236287 -1263.90756094277 -0.000000008275 -1263.90756094322 -0.000000000447 -1263.90756094330 -0.000000000081 -1263.90756094332 -0.000000000022 -1263.90756094 18 1.257721224057e+03 -8.275406800664e+03 3.089643823824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 5.37D+02 1.35D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.93D+02 2.51D+00. 168 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 7.29D-01 8.15D-02. 168 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 3.77D-04 1.73D-03. 101 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 5.22D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 7.56D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 4.01D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 783 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.782 23.126 279.768 15.219 -3.094 185.284 537.645 22.120 487.501 55.702 -4.255 340.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14518.400S Sat Sep 2 01:34:37 2017 -18.82303 -18.78222 -18.77766 -18.74129 -14.03561 -13.99148 -10.04216 -9.96406 -9.95280 -9.94692 -9.94516 -9.94117 -9.93312 -9.92508 -9.92460 -9.92080 -9.91981 -9.91617 -9.90583 -9.90305 -9.89988 -9.89590 -9.89462 -9.89177 -9.88802 -9.88782 -9.88781 -9.88740 -1.02418 -0.95696 -0.94568 -0.91206 -0.89153 -0.85002 -0.77121 -0.75724 -0.72691 -0.71409 -0.70406 -0.68607 -0.67044 -0.66691 -0.65958 -0.64599 -0.62089 -0.59236 -0.57927 -0.56568 -0.55483 -0.54660 -0.53226 -0.51496 -0.50957 -0.48943 -0.48447 -0.47908 -0.45983 -0.45644 -0.44820 -0.43981 -0.43520 -0.42975 -0.42514 -0.41188 -0.40822 -0.40576 -0.40479 -0.39975 -0.39481 -0.38898 -0.38510 -0.37958 -0.37443 -0.37143 -0.36585 -0.35969 -0.35654 -0.35342 -0.35022 -0.33777 -0.32889 -0.32274 -0.31874 -0.31683 -0.31465 -0.30713 -0.30652 -0.30334 -0.29580 -0.29068 -0.27882 -0.27608 -0.27433 -0.27094 -0.26773 -0.26348 -0.25368 -0.23681 -0.22207 -0.20694 -0.18480 -0.16716 -0.15989 -0.06302 -0.03098 -0.00165 0.02436 0.03614 0.04495 0.05053 0.06180 0.07322 0.07687 0.08034 0.09136 0.09675 0.09916 0.10264 0.10691 0.11125 0.11279 0.12120 0.12667 0.13061 0.13412 0.13931 0.14053 0.14400 0.15115 0.15283 0.15519 0.15670 0.15823 0.16140 0.16818 0.16986 0.17172 0.17517 0.17666 0.17842 0.18323 0.18441 0.19095 0.19253 0.19723 0.19868 0.20251 0.20355 0.20825 0.21027 0.21974 0.22096 0.22415 0.22971 0.23685 0.23799 0.24476 0.24527 0.25009 0.25434 0.25704 0.26378 0.26599 0.27200 0.27728 0.28805 0.29002 0.29110 0.29823 0.30208 0.30674 0.31290 0.31732 0.32237 0.32522 0.33001 0.33736 0.33906 0.34557 0.34677 0.35778 0.36162 0.36572 0.37000 0.37574 0.37895 0.38420 0.38821 0.39337 0.39827 0.40312 0.41065 0.41532 0.41832 0.42093 0.42789 0.42975 0.43346 0.44155 0.44560 0.45608 0.45901 0.47207 0.47690 0.48416 0.48825 0.49007 0.49529 0.49637 0.50851 0.50955 0.52122 0.52937 0.53487 0.54364 0.55496 0.57080 0.57919 0.57956 0.58179 0.59385 0.59699 0.61021 0.62962 0.63350 0.63665 0.64715 0.66113 0.66986 0.67830 0.71466 0.72174 0.72928 0.74218 0.77305 0.77971 0.79507 0.79778 0.80745 0.80830 0.81582 0.82846 0.83097 0.83707 0.84502 0.85992 0.86293 0.86791 0.87357 0.87593 0.87922 0.88731 0.91926 0.92565 0.93176 0.95036 0.96620 0.97077 0.98626 0.99750 1.00247 1.00709 1.01135 1.01876 1.03247 1.04430 1.04719 1.05359 1.05927 1.06744 1.07350 1.08256 1.08438 1.09232 1.10756 1.12022 1.12320 1.13252 1.14552 1.15192 1.15710 1.17844 1.18178 1.18335 1.19491 1.22776 1.22901 1.23497 1.24048 1.25734 1.26579 1.28144 1.29498 1.32980 1.35212 1.39611 1.43213 1.45290 1.47059 1.48673 1.51565 1.54738 1.56979 1.64065 1.68688 1.73576 1.78406 1.81233 22.34761 22.42571 22.49417 22.50739 22.51818 22.52853 22.55979 22.58014 22.59114 22.60025 22.62336 22.64077 22.64771 22.67767 22.68843 22.69308 22.70625 22.71597 22.73640 22.74758 22.78290 22.84176 31.53591 31.57372 41.49950 41.54055 41.56183 41.57282 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.458569 -0.266065 -0.256727 -0.269459 -0.117726 -0.497400 -0.091255 -0.069369 -0.544406 -0.055927 -0.215767 -0.467741 -0.466447 -0.126127 -0.435842 0.153063 -0.373485 0.119461 -0.510522 0.164641 0.170545 0.236611 -0.416162 -0.552482 -0.379330 0.339069 -0.504678 -0.536562 0.239420 0.201236 0.247729 0.182918 0.190497 0.267069 0.212504 0.187456 0.243610 0.195542 0.218784 0.207759 0.223010 0.191048 0.212298 0.205692 0.226543 0.294940 0.360620 0.234888 0.242922 0.243386 0.236332 0.239448 0.247272 0.243725 0.216809 0.215202 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.097949 -0.266065 -0.256727 -0.269459 -0.117726 -0.202459 0.148165 0.131867 -0.113760 0.134570 0.051302 -0.067781 -0.027295 0.092657 -0.005073 0.153063 0.029861 0.119461 -0.078288 0.164641 0.170545 0.236611 -0.181274 -0.309560 -0.135944 0.339069 0.218374 0.139173 0.00000 -2.72720674e-01 6.93868939e-01 -1.66505039e+00 3.32781548e+02 2.31264763e+01 2.79767595e+02 1.52192601e+01 -3.09371349e+00 1.85283893e+02 -7.9013 -0.0002 0.0004 0.0007 4.6141 6.9662 23.1646 33.8388 37.2766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0353 33.8295 37.2703 48.8506 71.7626 84.5523 92.5587 100.8034 108.1291 124.5949 141.8710 158.1450 174.1565 191.0501 204.8161 214.8490 226.3695 240.3783 252.9865 265.1426 280.9894 293.2778 301.0851 309.9511 331.8065 337.7206 370.3778 386.1178 405.0381 429.1735 434.5181 438.3230 461.6412 478.1312 482.8389 489.7543 507.6332 528.4893 558.0830 564.0338 584.9907 587.5665 620.6896 621.6414 645.4913 686.4902 698.3044 721.1550 734.9938 745.7216 756.6994 776.6433 810.9251 814.7323 820.6814 824.6314 848.3519 881.2113 892.3842 895.7767 919.5552 932.8719 946.3414 952.0837 972.6056 985.6708 995.4860 1004.9186 1010.5308 1023.2768 1033.9818 1047.6693 1060.3650 1064.2510 1097.0468 1105.8902 1107.0624 1111.9454 1112.7975 1123.7948 1131.7630 1134.7616 1147.0094 1148.1252 1153.1362 1162.4900 1166.4616 1174.6095 1187.5039 1207.5407 1216.4609 1224.2811 1231.2430 1235.1594 1245.7896 1254.8411 1264.6848 1279.5690 1282.0004 1287.8853 1296.2455 1305.4240 1308.3816 1319.5787 1324.1051 1327.0843 1332.3107 1342.7375 1352.3968 1359.1455 1364.4381 1371.3403 1389.5282 1391.8134 1395.7883 1421.1312 1432.9757 1439.9880 1445.9417 1451.7421 1455.3495 1458.3667 1463.0943 1464.2493 1472.1862 1475.0274 1475.4818 1481.2045 1481.6765 1493.8665 1580.1208 1605.7665 1608.0574 1638.7177 2746.6310 2817.2561 2853.7404 2948.2353 2952.0060 2955.2138 2969.1049 2970.1447 2975.4230 2983.9649 2985.3290 2990.8465 3006.5886 3018.5271 3019.8015 3031.9184 3033.9368 3042.0595 3056.5133 3062.1617 3109.4479 3118.3705 3135.6133 3151.7846 3152.3793 3169.2046 3492.1836 3611.9151 4.8024 4.5343 5.3087 5.4119 3.8435 4.3449 3.9112 1.1662 3.3337 3.6100 3.7208 4.1623 3.1392 2.8441 2.3792 3.5082 2.9319 1.8863 2.3672 4.8665 4.2616 2.8071 4.0621 3.7245 2.7185 3.4928 3.6609 4.9467 3.0950 3.0314 4.0602 4.1186 3.1696 2.9672 1.3418 3.9802 3.5291 2.7010 3.7468 1.0840 4.0587 5.0091 3.7336 3.4769 4.0553 4.3737 3.9523 5.1679 2.8503 3.4890 3.7326 4.1514 1.6761 2.9361 1.7921 2.3974 2.3016 2.7064 2.6083 2.2268 3.1101 3.2668 1.3335 2.5931 2.7080 3.2802 3.8863 2.4453 2.1236 3.1109 2.1667 1.9703 1.5953 2.4265 2.2222 2.3867 2.0043 1.2612 1.2918 2.2983 1.7646 2.3527 1.5213 1.5100 2.2584 1.8506 1.8803 2.2416 1.3495 1.3714 1.3998 1.4102 1.5413 1.5926 1.8934 1.3151 1.4336 1.3117 1.5472 1.5368 1.5981 1.4221 1.4940 1.3371 1.4203 1.5733 1.5549 1.5072 1.3717 1.6097 1.8477 1.6475 1.5536 1.6110 4.4773 1.1900 1.2222 2.5950 1.3218 1.0508 1.1009 1.0980 1.0509 1.0513 1.3077 1.1028 1.0967 1.1266 2.5338 3.2205 7.9801 7.5386 8.8847 7.0452 1.0773 1.0707 1.0708 1.0334 1.0816 1.0831 1.0810 1.0600 1.0660 1.0758 1.0674 1.0660 1.0294 1.0953 1.0921 1.1035 1.0898 1.0996 1.0975 1.0998 1.1046 1.0985 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5.1377 5.2923 5.5533 5.5728 5.6149 5.5094 5.5602 5.6438 5.6051 5.6182 5.4824 5.8797 5.8680 5.9764 5.9103 5.9952 6.0412 6.0760 6.2923 6.2936 6.3074 6.4684 6.3879 6.4826 7.6511 8.3001 0.8670 0.2627 0.3297 2.6289 2.3837 0.2213 1.3948 0.0195 2.2283 2.1164 0.7877 3.3398 0.3093 5.3788 1.5656 1.0194 2.3096 1.2844 1.9152 6.3447 0.1812 3.6413 14.5115 1.7787 1.7749 5.2939 5.2183 3.3937 6.5713 6.5863 1.3054 2.7940 1.4457 11.2539 62.2920 28.1186 4.7321 0.4435 0.6025 194.6524 3.8831 3.6124 5.2886 5.2072 3.1982 11.9721 8.5776 5.5266 4.9790 5.4555 0.0254 2.4446 9.6068 3.3167 72.1984 6.9731 8.8439 0.1862 6.6496 5.5633 4.5702 3.9714 0.0367 9.1377 21.7504 36.9885 47.1427 17.3348 0.1395 53.5209 1.9911 17.0288 2.4648 15.8027 23.8836 0.6949 41.9740 0.2239 1.2704 26.4426 19.4943 17.1048 71.5791 29.0675 122.1059 105.7516 48.0955 41.3687 5.9382 4.8823 5.4233 10.0553 13.9500 27.5810 15.4260 58.7650 52.6132 13.4450 31.5109 18.0534 1.8995 12.6516 28.3486 4.9649 20.4355 17.7921 50.9672 38.3578 4.9015 13.2395 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