Gaussian 09 GINC-KIMIK2104 CBGUSER 000118810 EM64L-G09RevD.01 28-Aug-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 228.2032999999999 0 1 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32532.inp" -scrdir="/scratch/" chk=000118810.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118810 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 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 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 2 3 20 21 4 22 23 5 24 25 8 26 27 10 28 29 7 9 30 31 14 15 32 12 33 34 11 35 36 13 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 50 19 51 52 53 54 55 19 1.5297 1.5325 1.0968 1.0952 1.5315 1.0968 1.0971 1.5329 1.0975 1.0976 1.5305 1.0972 1.0971 1.5328 1.0971 1.0957 1.5406 1.5323 1.0972 1.0975 1.5288 1.5304 1.0975 1.529 1.0967 1.0967 1.5348 1.0968 1.0938 1.5305 1.0973 1.0967 1.5304 1.0971 1.098 1.5203 1.0962 1.0963 1.4693 1.0963 1.0963 1.0955 1.0938 1.0942 1.0951 1.0952 1.0953 1.4692 1.096 1.0963 1.0947 1.0945 1.0947 1.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 8 8 26 3 3 3 10 10 28 7 7 7 9 9 30 6 6 6 14 14 15 4 4 4 12 12 33 6 6 6 11 11 35 5 5 5 13 13 37 9 9 9 16 16 39 8 8 8 17 17 41 10 10 10 18 18 43 7 7 7 45 45 46 7 7 7 48 48 49 11 11 11 19 19 51 12 12 12 53 53 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 16 16 16 17 17 17 17 17 17 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 14 15 32 15 32 32 12 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 53 54 55 54 55 55 113.1876 109.3171 109.3507 109.0822 109.0916 106.5986 113.4249 109.3099 108.9775 109.292 108.8502 106.7703 115.8256 108.4697 108.7014 108.8105 108.283 106.3483 113.2963 109.0307 108.9949 109.0966 109.437 106.7779 113.3561 108.7011 108.4023 109.1518 110.2257 106.7837 113.2829 109.2182 109.5109 108.8819 109.0467 106.6863 112.7192 109.9879 108.4569 109.7399 108.0084 107.7792 111.1999 109.5525 109.4314 109.6848 109.7146 107.1693 113.582 109.235 109.297 109.1144 108.3795 107.0246 112.8127 109.2517 109.2145 109.8552 108.5824 106.9501 115.474 108.9269 108.4531 108.3264 108.8691 106.4216 111.4755 109.8581 109.8817 109.2276 109.0633 107.2335 112.4173 109.7005 108.8439 109.7146 109.2209 106.7781 110.7874 111.7998 110.8444 106.8797 107.8643 108.4939 110.7994 110.8597 111.2726 107.6779 108.0539 108.0384 112.4527 109.1156 109.257 109.6308 109.3704 106.8556 111.0094 110.2621 110.987 108.0808 108.3143 108.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A103 A104 A105 A106 13 16 13 16 18 19 18 19 19 18 19 18 1 7 1 7 -1 -1 -2 -2 180.2948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0512 179.982 179.6943 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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 6 6 6 15 15 15 32 32 32 6 6 6 14 14 14 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 12 33 34 12 33 34 12 33 34 13 37 38 13 37 38 13 37 38 14 15 32 14 15 32 14 15 32 11 35 36 11 35 36 11 35 36 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 17 41 42 17 41 42 17 41 42 16 39 40 16 39 40 16 39 40 18 43 44 18 43 44 18 43 44 19 51 52 19 51 52 19 51 52 53 54 55 53 54 55 53 54 55 11 51 52 11 51 52 11 51 52 -176.8871 60.8823 -55.4645 61.3087 -60.922 -177.2687 -55.0465 -177.2771 66.3761 176.4272 -60.9355 54.3018 -61.637 61.0004 176.2377 54.4415 177.0789 -67.6838 177.1799 55.4901 -60.7203 -60.5795 177.7307 61.5202 55.686 -66.0037 177.7858 177.7093 56.1454 -59.5702 55.2521 -66.3119 177.9725 -59.9435 178.4926 62.777 179.5488 58.1388 -59.085 -58.7984 179.7917 62.5678 57.6959 -63.7141 179.062 -176.4536 61.0536 -55.6097 -55.1425 -177.6354 65.7014 61.8402 -60.6526 -177.3159 58.8118 -178.3733 -60.7317 -179.6474 -56.8324 60.8092 -63.1523 59.6626 177.3042 -179.5106 58.4348 -58.3552 58.7601 -63.2946 179.9154 -57.2875 -179.3422 63.8678 174.4866 -66.4135 54.7746 51.5331 170.633 -68.1789 -65.7107 53.3892 174.5773 57.6097 177.1059 -62.6317 -177.8386 -58.3424 61.92 -60.4515 59.0446 179.3071 178.5608 -60.2172 57.5301 -60.1066 61.1154 178.8627 57.3604 178.5823 -63.6704 -178.9452 -56.8341 58.6006 -56.8237 65.2874 -179.2779 59.3869 -178.5021 -63.0674 -63.0052 59.3596 175.8583 59.1489 -178.4863 -61.9876 175.7911 -61.8441 54.6546 -57.4245 -179.2917 64.2113 -179.8561 58.2767 -58.2203 64.8079 -57.0593 -173.5563 -60.3253 179.928 60.1952 178.0861 58.3394 -61.3933 61.1819 -58.5648 -178.2976 35.7546 157.4763 -85.7998 -86.7698 34.9519 151.6758 156.6131 -81.6652 35.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 330 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 14561 LenP2D= 43547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00176 0.00308 0.00325 0.00332 0.00336 0.00344 0.00351 0.00362 0.00368 0.00372 0.00380 0.00390 0.00428 0.00497 0.00748 0.02728 0.03277 0.03411 0.03433 0.03443 0.03453 0.03461 0.03464 0.03473 0.03487 0.03507 0.03543 0.03556 0.03739 0.04043 0.04651 0.04733 0.04765 0.04791 0.04796 0.04800 0.04803 0.04812 0.04813 0.04820 0.04833 0.04877 0.04912 0.04987 0.05201 0.05337 0.05396 0.05453 0.05541 0.05555 0.05604 0.05617 0.06213 0.08065 0.08217 0.08390 0.08412 0.08427 0.08442 0.08452 0.08461 0.08477 0.08484 0.08495 0.08642 0.08937 0.11956 0.12204 0.12231 0.12272 0.12279 0.12286 0.12294 0.12308 0.12309 0.12338 0.12458 0.12545 0.13326 0.15874 0.15896 0.15998 0.16000 0.16000 0.16007 0.16015 0.16052 0.16101 0.16882 0.17031 0.19302 0.20420 0.21802 0.21879 0.21902 0.21909 0.21920 0.21960 0.22026 0.22074 0.22539 0.22859 0.23964 0.28431 0.28725 0.29023 0.29151 0.29180 0.29199 0.29279 0.29362 0.29366 0.29426 0.29496 0.29568 0.29809 0.30003 0.30978 0.31615 0.33892 0.33933 0.33955 0.33964 0.33973 0.33987 0.33990 0.33994 0.34002 0.34007 0.34015 0.34022 0.34029 0.34039 0.34046 0.34048 0.34052 0.34074 0.34082 0.34100 0.34104 0.34115 0.34127 0.34179 0.34189 0.34198 0.34224 0.34235 0.34263 0.34280 0.34290 0.34341 0.34405 0.34554 0.34611 0.35832 0.35895 0.50171 1.00565 RFO step: Lambda=-2.60074348D-08. 1 2 0.00117944 0.00000068 0.00000038 0.00000007 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 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 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 2.91990 2.92046 2.09815 2.09752 2.92072 2.09833 2.09810 2.91970 2.09873 2.09829 2.92016 2.09872 2.09838 2.91697 2.09846 2.09528 2.93426 2.92074 2.09889 2.09985 2.92534 2.92471 2.10081 2.92151 2.09830 2.09823 2.91778 2.09916 2.09193 2.94154 2.09348 2.09609 2.94146 2.09632 2.09352 2.91795 2.09637 2.09629 2.79168 2.09660 2.09503 2.09046 2.08831 2.09381 2.09075 2.09047 2.09305 2.79152 2.09501 2.09661 2.09109 2.08953 2.09105 2.33612 1.98148 1.90780 1.90506 1.90707 1.90358 1.85457 1.97641 1.90881 1.90689 1.90727 1.90616 1.85432 1.97456 1.90756 1.90618 1.91060 1.90695 1.85411 1.98060 1.90480 1.90662 1.90694 1.90678 1.85385 1.97468 1.90887 1.91109 1.90735 1.90250 1.85555 2.00137 1.89416 1.89930 1.89799 1.91052 1.85489 1.95773 1.92855 1.87833 1.92597 1.88513 1.88556 1.97789 1.90852 1.90857 1.90544 1.90575 1.85355 1.96813 1.90623 1.92608 1.90621 1.89535 1.85856 1.98066 1.91205 1.91129 1.90213 1.88881 1.86527 1.98032 1.91179 1.91212 1.88768 1.90303 1.86528 1.97292 1.90438 1.90459 1.91195 1.91217 1.85401 1.98514 1.90179 1.90555 1.90809 1.90331 1.85554 1.93594 1.95516 1.92633 1.87988 1.88038 1.88348 1.94318 1.94331 1.93047 1.88410 1.88057 1.87962 1.98771 1.90465 1.90075 1.90317 1.90724 1.85573 1.93683 1.94730 1.93679 1.88130 1.87751 1.88130 3.14067 3.14406 3.15157 3.14811 -3.12433 1.02732 -0.99562 1.02483 -1.10670 -3.12964 -0.99681 -3.12834 1.13190 3.13176 -1.01779 1.00380 -1.01700 1.11664 3.13823 1.00342 3.13706 -1.12454 -3.13795 1.01420 -1.00578 -1.00555 -3.13659 1.12662 1.01611 -1.11493 -3.13490 3.13990 1.00940 -1.01740 1.00796 -1.12254 3.13384 -1.01575 3.13693 1.11013 -3.14116 1.01205 -1.01075 -1.01131 -3.14129 1.11910 1.00995 -1.12003 3.14036 3.13326 1.00305 -1.03741 -1.01858 3.13440 1.09394 1.00256 -1.12764 3.11508 1.12909 -2.99706 -0.94204 -3.02832 -0.87129 1.18373 -1.01687 1.14017 -3.08800 3.06403 0.94132 -1.09616 0.94035 -1.18237 3.06334 -1.07924 3.08123 1.04375 3.13182 -1.05012 1.04907 0.97334 3.07458 -1.10941 -1.08426 1.01699 3.11618 1.00583 3.10935 -1.08456 -3.10208 -0.99856 1.09072 -1.04474 1.05877 -3.13514 -3.14026 -1.00831 1.01052 -1.00856 1.12340 -3.14096 1.01094 -3.14029 -1.12146 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-0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00003 0.00008 -0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00006 0.00029 -0.00019 -0.00053 -0.00054 -0.00055 -0.00060 -0.00061 -0.00062 -0.00057 -0.00058 -0.00058 0.00023 0.00018 0.00025 0.00027 0.00022 0.00029 0.00024 0.00020 0.00027 -0.00015 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00013 -0.00013 -0.00012 0.00015 0.00017 0.00015 0.00020 0.00021 0.00020 0.00014 0.00016 0.00014 -0.00058 -0.00062 -0.00057 -0.00058 -0.00061 -0.00056 -0.00060 -0.00064 -0.00059 -0.00014 -0.00009 -0.00011 -0.00017 -0.00012 -0.00014 -0.00019 -0.00014 -0.00016 -0.00069 -0.00066 -0.00058 -0.00064 -0.00061 -0.00053 -0.00060 -0.00057 -0.00049 -0.00009 -0.00010 -0.00006 -0.00016 -0.00018 -0.00014 -0.00016 -0.00017 -0.00013 -0.00149 -0.00139 -0.00144 -0.00150 -0.00139 -0.00145 -0.00157 -0.00147 -0.00152 -0.00074 -0.00071 -0.00073 -0.00082 -0.00079 -0.00081 -0.00079 -0.00076 -0.00079 -0.00021 -0.00019 -0.00026 -0.00019 -0.00017 -0.00024 -0.00024 -0.00022 -0.00029 0.00064 0.00061 0.00068 0.00062 0.00060 0.00067 0.00062 0.00060 0.00067 -0.00031 -0.00028 -0.00033 -0.00034 -0.00031 -0.00036 -0.00037 -0.00034 -0.00040 -0.00043 -0.00047 -0.00041 -0.00043 -0.00047 -0.00041 -0.00046 -0.00050 -0.00044 -0.00013 -0.00016 -0.00017 -0.00013 -0.00015 -0.00017 -0.00010 -0.00012 -0.00014 0.00092 0.00111 0.00099 0.00078 0.00097 0.00085 0.00078 0.00096 0.00085 2.91991 2.92045 2.09816 2.09754 2.92069 2.09835 2.09811 2.91967 2.09873 2.09829 2.92014 2.09873 2.09840 2.91697 2.09846 2.09532 2.93417 2.92072 2.09891 2.09989 2.92532 2.92471 2.10085 2.92150 2.09833 2.09825 2.91777 2.09916 2.09198 2.94153 2.09350 2.09611 2.94144 2.09632 2.09353 2.91794 2.09640 2.09631 2.79170 2.09660 2.09506 2.09047 2.08832 2.09384 2.09075 2.09046 2.09307 2.79153 2.09504 2.09662 2.09110 2.08952 2.09106 2.33613 1.98156 1.90777 1.90504 1.90710 1.90352 1.85456 1.97635 1.90884 1.90690 1.90729 1.90618 1.85431 1.97442 1.90759 1.90623 1.91062 1.90698 1.85413 1.98059 1.90480 1.90663 1.90694 1.90678 1.85382 1.97466 1.90885 1.91115 1.90736 1.90247 1.85554 2.00131 1.89423 1.89930 1.89802 1.91048 1.85489 1.95761 1.92859 1.87833 1.92604 1.88510 1.88560 1.97789 1.90852 1.90859 1.90546 1.90574 1.85350 1.96807 1.90622 1.92609 1.90624 1.89539 1.85852 1.98070 1.91203 1.91133 1.90208 1.88879 1.86528 1.98030 1.91181 1.91212 1.88766 1.90301 1.86532 1.97293 1.90436 1.90460 1.91197 1.91221 1.85396 1.98520 1.90181 1.90553 1.90807 1.90331 1.85549 1.93595 1.95515 1.92636 1.87996 1.88033 1.88343 1.94316 1.94328 1.93045 1.88415 1.88059 1.87962 1.98778 1.90465 1.90077 1.90317 1.90721 1.85568 1.93682 1.94730 1.93677 1.88132 1.87750 1.88132 3.14066 3.14400 3.15186 3.14793 -3.12486 1.02679 -0.99616 1.02423 -1.10731 -3.13026 -0.99738 -3.12892 1.13132 3.13199 -1.01761 1.00405 -1.01673 1.11686 3.13851 1.00366 3.13725 -1.12428 -3.13810 1.01404 -1.00592 -1.00570 -3.13674 1.12648 1.01598 -1.11506 -3.13502 3.14005 1.00957 -1.01725 1.00816 -1.12233 3.13404 -1.01561 3.13709 1.11027 3.14144 1.01143 -1.01132 -1.01189 3.14129 1.11854 1.00934 -1.12067 3.13977 3.13312 1.00297 -1.03751 -1.01875 3.13428 1.09380 1.00238 -1.12778 3.11493 1.12840 -2.99772 -0.94262 -3.02896 -0.87190 1.18320 -1.01747 1.13960 -3.08849 3.06394 0.94122 -1.09622 0.94018 -1.18255 3.06321 -1.07940 3.08105 1.04362 3.13033 -1.05151 1.04763 0.97184 3.07319 -1.11086 -1.08583 1.01552 3.11466 1.00509 3.10864 -1.08530 -3.10289 -0.99935 1.08990 -1.04553 1.05801 -3.13592 -3.14047 -1.00850 1.01026 -1.00875 1.12323 -3.14120 1.01070 -3.14051 -1.12175 -3.12681 -1.01563 1.02523 -1.00409 1.10709 -3.13523 1.01607 3.12725 -1.11507 -1.10807 1.02538 3.04507 1.02761 -3.12213 -1.10244 3.04995 -1.09979 0.91990 -1.09773 3.05446 1.03560 3.06074 0.92975 -1.08911 1.03847 -1.09252 -3.11138 -1.04227 -3.14063 1.04424 3.11321 1.01485 -1.08347 1.08592 -1.01244 -3.11076 0.82696 2.95836 -1.30337 -1.30452 0.82688 2.84834 2.95551 -1.19627 0.82519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004704 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.090656e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 2 3 20 21 4 22 23 5 24 25 8 26 27 10 28 29 7 9 30 31 14 15 32 12 33 34 11 35 36 13 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 50 19 51 52 53 54 55 19 1.5451 1.5454 1.1103 1.11 1.5456 1.1104 1.1103 1.545 1.1106 1.1104 1.5453 1.1106 1.1104 1.5436 1.1105 1.1088 1.5527 1.5456 1.1107 1.1112 1.548 1.5477 1.1117 1.546 1.1104 1.1103 1.544 1.1108 1.107 1.5566 1.1078 1.1092 1.5566 1.1093 1.1078 1.5441 1.1094 1.1093 1.4773 1.1095 1.1086 1.1062 1.1051 1.108 1.1064 1.1062 1.1076 1.4772 1.1086 1.1095 1.1066 1.1057 1.1065 1.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 8 8 26 3 3 3 10 10 28 7 7 7 9 9 30 6 6 6 14 14 15 4 4 4 12 12 33 6 6 6 11 11 35 5 5 5 13 13 37 9 9 9 16 16 39 8 8 8 17 17 41 10 10 10 18 18 43 7 7 7 45 45 46 7 7 7 48 48 49 11 11 11 19 19 51 12 12 12 53 53 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 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 16 16 16 17 17 17 17 17 17 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 14 15 32 15 32 32 12 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 19 51 52 51 52 52 53 54 55 54 55 55 113.5307 109.3088 109.1518 109.2671 109.067 106.2589 113.2401 109.3669 109.2569 109.2784 109.2147 106.2448 113.1339 109.2953 109.2162 109.4692 109.2602 106.2324 113.4799 109.1368 109.2411 109.2594 109.2502 106.2175 113.1406 109.3702 109.4976 109.2833 109.0054 106.315 114.67 108.5274 108.8219 108.7466 109.4646 106.2772 112.1696 110.4979 107.6202 110.3502 108.0101 108.0345 113.3247 109.3504 109.3529 109.1734 109.1912 106.2008 112.7654 109.2187 110.356 109.2176 108.5955 106.4877 113.4833 109.5522 109.509 108.9842 108.221 106.8724 113.4642 109.5374 109.5564 108.1563 109.0358 106.8725 113.0403 109.1127 109.1252 109.5466 109.5595 106.2271 113.7399 108.9645 109.1797 109.3255 109.0517 106.3144 110.9213 112.0224 110.3705 107.7094 107.7381 107.9156 111.3359 111.3437 110.608 107.9507 107.7489 107.694 113.8876 109.1283 108.9051 109.0439 109.2766 106.3257 110.9722 111.5719 110.9699 107.7905 107.5736 107.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A103 A104 A105 13 16 13 18 19 18 19 18 19 1 7 1 -1 -1 -2 179.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1414 180.5717 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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 6 6 6 15 15 15 32 32 32 6 6 6 14 14 14 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 10 10 10 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 12 33 34 12 33 34 12 33 34 13 37 38 13 37 38 13 37 38 14 15 32 14 15 32 14 15 32 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-59.8593 60.6631 -179.6301 -179.9237 -57.7717 57.8987 -57.7862 64.3658 -179.9638 57.9226 -179.9253 -64.255 -179.1894 -58.2264 58.7024 -57.566 63.397 -179.6743 58.1807 179.1437 -63.9276 -63.4701 58.7658 174.4885 58.8969 -178.8672 -63.1445 174.7704 -62.9937 52.729 -62.8708 175.0345 59.3591 175.3923 53.2976 -62.3777 59.5263 -62.5684 -178.2437 -59.7103 -179.9357 59.8403 178.3809 58.1555 -62.0684 62.2239 -58.0016 -178.2255 47.3285 169.4381 -74.7341 -74.7881 47.3216 163.1494 169.2939 -68.5964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3749300 0.1338808 0.1024381 -9.88173 -9.87957 -9.87762 -9.87680 -9.87548 -9.87541 -9.87534 -9.87497 -9.87488 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-0.55374 -0.01918 0.05626 0.13788 -0.17072 -0.00092 -0.17237 0.09085 0.06355 -0.54902 -0.74351 0.66601 0.23336 -0.30811 -0.10771 -0.23648 0.34624 0.14521 0.14014 -0.17495 -0.51865 0.10778 -0.42141 0.25453 0.12395 -0.02951 0.18420 -0.09794 0.20941 0.10675 0.09088 0.08626 0.21122 0.22845 -0.52717 0.17849 0.46359 0.03101 -0.45459 0.20326 -0.40148 -0.12227 -0.23178 -0.23144 -0.26769 -0.55836 -0.26142 -0.20187 -0.26306 -0.37591 0.16182 0.48006 0.34905 0.34386 0.49855 0.57002 -0.07053 0.49713 -0.57645 -0.40809 0.09174 -0.43577 -0.42513 -0.05861 -0.06091 0.07106 -0.02629 -0.01277 0.12797 -0.04183 0.05912 -0.01167 -0.25796 -0.02149 0.07846 1.75426 -0.93807 -0.27567 -0.06081 -0.33857 0.19091 -0.14181 -0.63860 0.12219 0.03951 -0.75071 0.38046 -0.44454 -0.35137 0.05574 -1.27413 -0.54170 0.42500 -0.03880 -0.02951 0.01331 0.02481 0.06525 0.07317 0.00281 -0.02639 0.01806 0.07868 -0.06972 0.08076 -0.03349 -0.02786 -0.01742 -0.06439 -0.01904 0.03153 0.01449 0.03025 -0.03764 -0.02576 -0.05299 0.00399 0.06264 0.04295 0.05603 -0.01373 0.00231 0.01419 -0.01495 -0.00894 0.00286 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00018 0.00000 -0.00004 -0.00004 -0.00002 -0.00008 0.00004 -0.00007 0.00000 -0.00035 0.00000 0.00000 0.00211 0.00784 0.02270 0.01278 -0.03493 -0.03653 -0.03117 0.04077 -0.04476 -0.00137 0.05300 -0.03248 -0.06087 0.02928 -0.05089 -0.01397 -0.04464 0.00162 0.00348 0.02294 -0.03782 -0.03653 -0.03622 0.03763 0.03339 -0.01985 0.03382 -0.04158 -0.07447 0.06324 -0.00293 0.02321 -0.09498 0.00975 0.07937 -0.01179 -0.00097 -0.08145 0.09450 0.00437 0.01128 0.02530 0.09580 0.08497 -0.01606 -0.01897 -0.10209 -0.01791 0.04197 0.00936 0.00842 0.00736 -0.00415 0.01425 -0.00075 -0.00035 -0.00039 -0.00024 0.00010 -0.00314 -0.00053 -0.00489 0.01210 0.00487 -0.01607 0.00336 -0.01220 0.00255 0.00155 -0.01267 0.01730 0.00170 -0.01259 -0.01541 0.00485 0.01419 -0.02132 0.00207 0.02163 0.02868 -0.02096 0.01577 -0.01413 0.04777 0.00250 -0.09777 -0.01333 0.03127 0.04939 -0.01297 -0.01677 0.03217 0.03629 -0.02130 -0.03051 -0.04309 0.02284 0.02642 -0.03277 0.02945 -0.02479 0.04086 0.02155 -0.00220 -0.04165 -0.01108 -0.00415 -0.00426 0.01312 0.01047 -0.01261 0.00095 0.07707 0.00779 -0.02167 0.01577 -0.00636 0.03142 -0.00681 -0.01887 -0.00572 0.02210 -0.01532 -0.00782 -0.00206 -0.00506 0.00499 0.01276 0.00843 0.00262 -0.00291 -0.00093 -0.00754 0.01047 0.00085 0.00226 -0.00098 -0.02204 0.00050 -0.01492 0.01806 0.01161 -0.01586 0.00680 -0.00772 0.01867 0.00600 -0.00654 0.01455 0.03698 0.02134 -0.06302 0.02298 0.04681 -0.01254 -0.03766 -0.01165 -0.04133 -0.00919 -0.03141 0.00043 -0.00884 -0.07395 -0.05189 -0.05408 -0.01725 -0.08851 0.04429 -0.00217 -0.00071 -0.08377 -0.12608 -0.05183 0.00329 -0.08509 0.15507 0.08042 -0.06259 0.08379 0.06872 -0.01131 0.20229 -0.04851 0.21455 0.06860 -0.14134 0.14993 0.13576 -0.33694 0.17872 -0.14721 0.15810 0.94442 0.36661 -0.36433 -0.02263 0.07148 0.00320 -0.01617 0.13016 0.33833 0.13627 0.20470 0.14070 -0.03525 0.04727 -0.00658 0.32328 0.25550 -0.27755 0.05796 -0.05068 -0.21690 0.17203 0.03097 0.21415 -0.05220 -0.24268 -0.00168 0.10650 -0.12699 0.11019 -0.02929 -0.05336 0.00275 0.01250 0.00382 -0.00822 -0.00394 -0.00710 0.00632 0.00321 0.00600 -0.00043 -0.00387 -0.00136 -0.00065 -0.00208 0.00038 -0.00128 0.00084 -0.00040 -0.00042 0.00001 0.00004 0.00004 0.00006 0.00001 0.00003 0.00004 0.00018 0.00001 0.00010 -0.00038 0.00006 0.00026 -0.00016 0.00012 0.00000 0.00368 0.00003 0.00000 -0.00039 -0.00047 0.00057 0.00091 -0.00357 -0.00534 -0.00495 0.00711 -0.00835 -0.00034 0.01148 -0.00735 -0.01703 0.00983 -0.01929 -0.00199 -0.01800 0.00060 0.00222 0.01343 -0.02173 -0.02116 -0.02050 0.02124 0.01807 -0.01086 0.01685 -0.02357 -0.04141 0.03503 -0.00088 0.01763 -0.05738 0.00709 0.04774 -0.00698 -0.00806 -0.05635 0.06757 0.00243 0.01159 0.03099 0.08142 0.07199 -0.01916 -0.02887 -0.10503 -0.02416 0.04901 0.01896 0.01027 0.01286 -0.00537 0.01317 -0.00034 0.00000 0.00001 -0.00041 0.01602 -0.02843 0.06000 -0.57392 0.37097 0.05275 -0.24222 0.06300 -0.36165 0.03360 0.19071 -0.08368 0.10757 0.09787 -0.05283 -0.09126 -0.08836 0.24474 -0.15664 -0.05389 0.31864 0.42974 -0.15574 0.07816 0.13888 0.60290 -0.02885 -1.31393 -0.30035 0.77455 0.61463 -0.31286 -0.12926 0.30556 0.22613 -0.41892 -0.27481 -0.24033 -0.18476 0.49782 -0.11044 0.70483 -0.30545 0.48392 0.08553 0.02464 -0.06704 -0.09106 -0.19126 0.23485 -0.29342 0.25566 -0.33900 0.18766 0.44061 0.14401 -0.09891 0.04646 -0.00458 0.12748 -0.00952 -0.04248 0.06907 0.11579 0.10536 0.13542 0.01645 0.01118 0.17039 -0.03059 -0.19098 -0.00828 0.11441 0.33062 -0.00519 -0.04127 0.04269 0.31961 -0.00284 0.00364 -0.37158 -0.10214 -0.01429 0.32556 -0.16104 -0.20601 0.14209 0.41422 0.16787 -0.23300 0.22026 0.68798 -0.14681 -0.31672 0.45761 -0.00017 -0.19168 -0.11595 -0.36455 -0.01521 0.26862 -0.04326 0.21792 0.19171 -0.19839 -0.14272 -0.16677 0.06718 -0.12954 0.07973 -0.12230 0.34894 0.38738 0.56874 0.60702 -0.07651 0.50407 -0.68507 -0.44091 0.19399 -0.44362 -0.33914 0.21736 -0.37369 0.42905 -0.35354 -0.16573 0.47481 -0.37117 -0.19378 0.60397 -0.28239 0.38878 -0.20487 -1.60568 -0.66896 0.64344 -0.04396 -0.08747 -0.08295 -0.01307 -0.10765 -0.58347 -0.35242 -0.22409 -0.39522 0.07051 0.06261 -0.00866 -0.17229 0.15011 0.31070 -0.11657 -0.05842 0.09367 -0.09429 -0.06533 -0.03165 -0.02629 0.50742 -0.03348 -0.01637 0.04850 -0.09671 0.04108 0.05145 -0.00855 -0.04694 -0.01501 0.04423 0.02779 0.05844 -0.06718 -0.03932 -0.07628 0.00673 0.05852 0.02993 0.03050 0.00150 -0.00090 0.00975 -0.00916 0.00258 0.00148 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 0.0647 -0.0990 -0.0713 0.1381 -125.1166 -117.8544 -122.9371 4.4031 0.7017 0.4758 -3.1473 4.1150 -0.9677 4.4031 0.7017 0.4758 -83.7404 48.2363 2.4382 -30.6052 -12.5816 8.4812 -19.3668 5.5177 -1.9399 4.6253 -10713.5675 -3641.4622 -443.4264 170.0229 33.3156 -45.5254 17.1404 2.5145 17.1629 -2320.9130 -1822.7489 -688.8038 -5.3516 12.6960 -11.2555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433145 0.1311882 0.0975807 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= 251 251 251 251 251 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 14403 LenP2D= 42823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -743.906114334730 -744.106218704889 -0.200104370158 -744.487890695822 -0.381671990934 -744.488679101834 -0.000788406012 -744.490154797230 -0.001475695396 -744.490179864935 -0.000025067705 -744.490201225745 -0.000021360810 -744.490128196401 0.000073029344 -744.490128589520 -0.000000393119 -744.490128564455 0.000000025065 -744.490128673962 -0.000000109507 -744.490128705296 -0.000000031334 -744.490128705499 -0.000000000203 -744.490128705558 -0.000000000059 -744.490128706 14 7.412012043357e+02 -4.532149501415e+03 1.643001508268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845683. IVT= 228260 IEndB= 228260 NGot= 2818572288 MDV= 2224822198 LenX= 2224822198 LenY= 2224753113 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54530041e-02 -3.89472209e-02 -2.80330356e-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 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 1 1 1 1 1 1 1 1 -0.003727534 0.002419048 -0.000053975 -0.001011550 -0.001783461 0.001750681 -0.000190739 0.001777161 -0.003100684 -0.002669047 0.003658942 -0.004433969 0.006392353 -0.000425010 0.000905665 -0.002839183 0.004772739 -0.005033876 0.001750912 -0.002694299 0.005532286 -0.005074890 -0.001531372 0.008657013 -0.003526906 0.001592771 0.002412528 0.007569789 -0.002352433 0.001086149 0.006109858 -0.008293038 0.004016411 0.001510657 0.001699101 -0.005470726 -0.004655995 -0.004888575 -0.001987990 -0.000225906 0.002050504 -0.003955459 -0.000423845 -0.003627997 -0.002260083 0.003814731 0.005114027 -0.003181012 0.005754442 -0.002972256 0.002340047 0.026555078 0.058231619 -0.007808403 -0.032085086 -0.054975371 0.009079541 0.000731024 0.003380416 0.008031411 -0.002649391 -0.008438606 0.002658953 0.002984935 0.007469340 -0.002662693 -0.000825348 -0.003121364 -0.007847813 0.002874074 0.007866666 -0.002854620 0.000378539 -0.003487621 -0.008015745 -0.002892099 -0.007172986 0.002519929 0.001410089 0.002965081 0.007591072 -0.000824450 0.003290600 0.008168761 -0.005157608 -0.006248191 0.001907529 -0.003396153 -0.007494415 0.001247518 0.004361173 0.001151919 0.007379969 -0.004693505 -0.001788902 -0.007261517 0.003510191 0.006810858 -0.002687743 -0.000384856 -0.003514108 -0.007224684 -0.002826872 -0.001128604 -0.008427491 0.002848047 0.007099510 -0.001699739 -0.001398617 -0.002478017 -0.006120436 0.003150964 0.007208338 -0.001799296 -0.004458904 -0.006830312 0.001582304 0.002386226 0.001463368 0.006411964 -0.000548834 0.003536528 0.007138102 -0.004458480 -0.006055630 0.003036074 0.000734752 0.003861000 0.006705078 -0.005591714 0.004625209 -0.003540108 0.005932153 -0.001796052 -0.003601745 -0.003197275 0.006529813 -0.001949841 0.002865438 0.003179801 0.007057877 -0.003298404 -0.006668722 0.001821529 0.005771256 -0.001845687 -0.003963786 0.003146501 0.001675714 0.006491212 -0.005779898 0.001077171 0.004825905 -0.004475472 -0.001575579 -0.006691730 -0.000048071 -0.003442372 -0.006493828 0.007068693 -0.003742825 0.002347886 0.003724759 0.005866560 -0.002574407 0.058231619 0.008314968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.500879162668 -744.500887992034 -0.000008829366 -744.500887983831 0.000000008204 -744.500888006361 -0.000000022530 -744.500888007350 -0.000000000989 -744.500888008237 -0.000000000887 -744.500888008258 -0.000000000021 -744.500888008 7 7.400665056493e+02 -4.479641622346e+03 1.617426559713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845683. IVT= 228260 IEndB= 228260 NGot= 2818572288 MDV= 2224822198 LenX= 2224822198 LenY= 2224753113 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.911402 -9.911250 -9.894843 -9.891306 -9.890894 -9.889676 -9.888108 -9.883743 -9.881917 -9.881692 -9.881381 -9.881370 -9.880888 -9.880816 -9.880738 -9.880437 -9.875846 -9.875137 -9.874585 -0.734038 -0.729558 -0.719492 -0.711484 -0.696998 -0.671400 -0.657816 -0.633703 -0.613026 -0.605547 -0.581698 -0.567877 -0.538139 -0.518433 -0.511744 -0.505805 -0.503308 -0.490599 -0.435832 -0.424240 -0.417387 -0.405656 -0.398458 -0.394385 -0.391265 -0.382241 -0.376343 -0.373514 -0.368002 -0.366003 -0.355185 -0.348141 -0.342311 -0.341827 -0.337174 -0.328544 -0.317215 -0.315251 -0.312343 -0.306308 -0.297318 -0.293394 -0.292511 -0.290209 -0.282045 -0.277953 -0.275211 -0.271832 -0.269353 -0.268254 -0.266880 -0.266143 -0.262379 -0.251545 -0.207402 -0.206558 0.026903 0.033243 0.062998 0.080222 0.086463 0.090819 0.093786 0.096415 0.107800 0.109669 0.112222 0.116070 0.120133 0.126004 0.137148 0.137832 0.142884 0.144031 0.150820 0.151153 0.155510 0.158385 0.160073 0.161798 0.164511 0.171292 0.172750 0.176888 0.178038 0.181119 0.182445 0.183954 0.185321 0.190553 0.191729 0.192944 0.196872 0.197624 0.202063 0.202935 0.209295 0.212389 0.216104 0.219945 0.224212 0.225980 0.230857 0.239754 0.243502 0.244156 0.248987 0.251543 0.258863 0.263488 0.264378 0.270281 0.277597 0.282233 0.285189 0.288119 0.291167 0.301640 0.305552 0.310224 0.313395 0.314393 0.321293 0.326232 0.331102 0.334889 0.339857 0.346446 0.348135 0.356924 0.367568 0.370086 0.372774 0.383018 0.386727 0.387832 0.409236 0.414050 0.415584 0.424573 0.426002 0.436072 0.443573 0.454161 0.458842 0.465919 0.472885 0.480761 0.489526 0.496032 0.506316 0.507615 0.514836 0.521131 0.525984 0.542672 0.546510 0.554843 0.570393 0.585218 0.586587 0.591042 0.604778 0.636207 0.652778 0.705008 0.759158 0.769028 0.810093 0.839372 0.852695 0.872225 0.885909 0.895413 0.900120 0.920388 0.941277 0.947184 0.956570 0.964073 0.972933 0.981410 0.995178 0.996243 1.002686 1.013124 1.022409 1.025542 1.034337 1.041269 1.066032 1.075430 1.083730 1.087365 1.096824 1.101630 1.108058 1.115915 1.124748 1.129565 1.133039 1.151335 1.158414 1.167168 1.171789 1.177750 1.182054 1.188744 1.198369 1.211300 1.229366 1.245027 1.260948 1.283764 1.287627 1.300127 1.309379 1.318960 1.350643 1.364110 1.410771 1.463299 1.489977 1.557386 22.397882 22.499210 22.506001 22.555204 22.575921 22.590811 22.614215 22.634037 22.641128 22.645588 22.658773 22.665799 22.673713 22.683414 22.686801 22.694671 22.698679 22.703399 22.885025 15.958087 15.958108 15.960098 15.958344 15.958347 15.946695 15.959370 15.958937 15.958223 15.958171 15.957541 15.957720 15.959022 15.958263 15.957419 15.957570 15.957736 15.957099 15.957154 1.350971 1.326489 1.354927 1.373532 1.370458 1.464456 1.435127 1.481971 1.523009 1.337114 1.456217 1.477163 1.458307 1.336523 1.263114 1.227386 1.230924 1.221329 1.070189 0.867378 0.886347 0.953344 0.969305 0.986959 0.992382 0.993652 1.081819 1.000878 1.020004 1.015204 1.125123 1.187119 1.077288 1.131715 1.142174 1.008265 1.153067 1.105889 1.109205 1.150472 1.183775 1.357575 1.193685 1.101664 1.130698 1.183792 1.076832 1.159797 1.109452 1.097955 1.164625 1.072840 1.315143 1.528387 1.258459 1.187879 1.403024 1.324229 0.928164 0.948682 1.049049 1.140657 0.969629 1.041565 1.016111 1.060001 1.046749 1.047633 1.046822 1.145568 1.085892 1.097040 1.133870 0.909363 0.989980 0.890517 1.133333 1.321577 1.194608 1.040030 1.277587 1.172807 1.144767 1.062479 1.153510 1.161064 0.867679 1.098631 1.217368 1.042290 1.162054 1.096625 1.341304 1.040330 1.162034 1.148957 1.137955 1.293116 1.295717 1.274594 1.394408 1.293394 1.371108 1.342400 1.417559 1.422568 1.448907 1.417111 1.570681 1.552590 1.351602 1.474419 1.449239 1.322966 1.657066 1.533935 1.539069 1.265239 1.361871 1.495171 1.215074 1.441745 1.429136 1.381146 1.448788 1.428396 1.437330 1.701980 1.429746 1.517582 1.552674 1.472903 1.614088 1.567961 1.683764 1.581417 1.942526 1.656945 2.106738 1.961207 1.983644 1.548167 2.025405 1.908066 2.140026 2.004903 2.033767 2.105688 2.290496 2.453320 2.699193 1.952147 2.576401 1.435919 2.153202 2.098030 2.196999 1.548483 1.369557 1.621328 1.705249 1.964930 1.611474 2.003976 1.973328 1.725707 2.067022 1.966468 1.804627 2.858809 3.071244 2.982650 2.831579 3.101201 3.338683 3.175849 2.858876 3.084142 3.047659 3.219172 2.999069 2.816831 3.117869 3.022292 3.027313 2.993769 2.941620 2.986409 2.764265 2.615421 2.863910 2.755671 2.635478 2.585962 2.649205 2.713941 2.647331 2.652427 2.648268 2.651354 2.607384 2.645858 2.597137 2.607309 2.697123 2.580268 2.614489 2.592927 2.672491 2.597570 2.684697 2.941563 2.677185 2.860947 2.676071 2.827213 2.810992 2.771488 2.727148 2.757200 2.894720 2.779580 2.808621 2.829139 57.385920 57.417188 57.411791 57.416324 57.413508 57.412249 57.409168 57.403805 57.399703 57.397719 57.389053 57.385667 57.378448 57.372404 57.376475 57.375482 57.378222 57.371846 57.445936 7.400665056493D+02 PT5157.800S 2017-08-28T14:13:24.000+02:00 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.17426 0.81415 0.72419 0.61450 0.87147 0.91385 0.89003 0.05998 0.17273 0.15515 1.17427 0.81419 0.72522 0.60310 0.87257 0.90961 0.89154 0.06611 0.18203 0.15615 1.17427 0.81418 0.72423 0.60864 0.86998 0.91118 0.89143 0.05474 0.17776 0.15893 1.17427 0.81419 0.72533 0.60252 0.87466 0.90817 0.88991 0.06155 0.17693 0.15450 1.17425 0.81417 0.72416 0.61254 0.86912 0.91732 0.88961 0.05814 0.17936 0.14350 1.17429 0.81417 0.72524 0.61538 0.88472 0.89428 0.88965 0.09915 0.14205 0.15081 1.17431 0.81415 0.72572 0.52770 0.86781 0.86068 0.89424 0.03510 0.00152 0.12318 1.17427 0.81421 0.72653 0.59605 0.87441 0.90921 0.88872 0.06499 0.17280 0.14554 1.17424 0.81418 0.72397 0.61227 0.88451 0.90716 0.88840 0.08591 0.14784 0.14660 1.17428 0.81421 0.72661 0.60637 0.85697 0.91591 0.89681 0.03896 0.18364 0.16352 1.17428 0.81421 0.72565 0.60938 0.88148 0.88756 0.90016 0.09372 0.11792 0.17105 1.17426 0.81426 0.72625 0.58778 0.87192 0.91086 0.89190 0.05951 0.18096 0.14992 1.17421 0.81422 0.72747 0.63269 0.89405 0.87768 0.93398 0.10765 0.14630 0.19785 1.17422 0.81428 0.72605 0.69278 0.90544 0.89695 0.92091 0.20246 0.15512 0.23459 1.17424 0.81427 0.72710 0.68252 0.90626 0.89602 0.91595 0.20622 0.18287 0.22120 1.17421 0.81422 0.72741 0.63287 0.90779 0.85848 0.93998 0.15191 0.09179 0.20862 1.17422 0.81433 0.72674 0.66869 0.88999 0.92175 0.91076 0.16117 0.23079 0.20575 1.17447 0.81375 0.74259 0.30931 0.84137 0.91938 0.81419 0.15850 0.06039 0.19086 1.17447 0.81375 0.74200 0.31532 0.83868 0.92405 0.81282 0.15434 0.06190 0.19285 0.51952 0.27886 0.52072 0.28552 0.51946 0.28292 0.51901 0.28500 0.51952 0.29177 0.51904 0.28538 0.51907 0.28725 0.51936 0.28405 0.51918 0.28873 0.51891 0.26123 0.51956 0.28910 0.51806 0.28895 0.52232 0.27534 0.51903 0.28588 0.51898 0.28688 0.51913 0.28932 0.52080 0.24920 0.51775 0.26977 0.51923 0.27993 0.51935 0.28173 0.51793 0.27364 0.51958 0.27881 0.51958 0.27968 0.51392 0.25444 0.51411 0.25250 0.51551 0.27477 0.51744 0.25750 0.51584 0.27995 0.51634 0.26896 0.51603 0.27049 0.51493 0.27579 0.51390 0.25103 0.51405 0.25589 0.51577 0.27244 0.51640 0.26676 0.51579 0.27239 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 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 H H H H H H H H -0.390321 -0.394792 -0.385339 -0.382038 -0.382180 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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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 H H H H H H H H -0.376413 -0.388109 -0.384560 -0.366905 -0.366044 -0.366158 -0.025315 -0.354477 -0.379488 -0.372905 -0.368033 -0.356356 -0.488409 -0.709024 -0.714988 -0.490708 -0.696954 -0.036571 -0.034088 0.193869 0.198415 0.188691 0.193905 0.185396 0.195000 0.187457 0.188926 0.188212 0.212782 0.181706 0.188457 0.191182 0.186944 0.188065 0.182346 0.224712 0.207528 0.196833 0.194858 0.207842 0.194616 0.194908 0.225459 0.229747 0.208738 0.222212 0.198560 0.212036 0.211191 0.205764 0.230084 0.225150 0.209636 0.214714 0.209565 0.00000 3.07564262e-02 -4.82367442e-02 -1.82370427e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0782 -0.1226 -0.0464 0.1526 -125.4049 -117.9924 -123.3489 4.3589 0.6650 1.0379 -3.1562 4.2563 -1.1002 4.3589 0.6650 1.0379 -79.9543 47.9528 4.9232 -31.3210 -18.5377 5.7565 -17.3030 5.1336 0.3210 3.1004 -10978.4585 -4065.4039 -379.1342 100.5864 57.4843 -111.2798 46.3367 25.4696 39.5529 -2443.0210 -1874.5407 -754.2411 14.0818 14.4126 -28.6358 0 -744.500888 5.794E-9 6.471E-6 -2.3465359,3.164473,-0.8179371,3.2407304,0.4944011,0.771644 C01 [X(C19H36)] 0.0307564 -0.0482367 -0.018237 @ -0.000000657 0.000006802 0.000003494 0.000007923 -0.000004524 0.000009381 -0.000004548 0.000006331 -0.000008001 -0.000000420 0.000009468 -0.000012449 0.000011258 0.000002147 -0.000000772 0.000008492 -0.000007313 -0.000017598 -0.000006478 -0.000017391 0.000013855 -0.000009519 -0.000008317 0.000021226 0.000004330 -0.000012235 -0.000001330 0.000010801 -0.000001962 0.000010435 -0.000006509 -0.000014457 0.000007035 0.000011799 0.000007238 -0.000020584 0.000002442 -0.000013919 -0.000006313 -0.000014006 0.000004905 -0.000009104 0.000000464 -0.000007418 -0.000012186 0.000014373 0.000004427 -0.000001597 -0.000002185 -0.000005072 0.000010015 -0.000003816 0.000014039 0.000007866 -0.000015407 -0.000006176 0.000006921 0.000000307 -0.000003403 0.000003413 -0.000002168 0.000001969 -0.000005488 0.000001057 0.000005041 -0.000005255 -0.000000885 -0.000002131 -0.000001288 0.000000904 -0.000002333 0.000000897 -0.000002855 0.000001332 0.000001552 -0.000001662 -0.000001485 0.000000303 -0.000000263 -0.000001842 0.000006814 0.000002845 0.000001853 -0.000003625 -0.000006698 -0.000007940 0.000004572 -0.000003820 0.000001541 0.000004010 0.000003609 0.000002354 0.000009045 -0.000004180 0.000004791 -0.000009202 0.000001016 0.000007917 -0.000006607 0.000001709 0.000000212 -0.000007017 0.000004298 0.000000747 -0.000000897 0.000007284 0.000009274 -0.000002688 -0.000001169 -0.000002301 -0.000004996 -0.000002530 0.000004552 -0.000000337 0.000001445 0.000001015 -0.000000207 0.000002954 0.000005809 0.000001187 -0.000002604 -0.000000116 0.000008205 -0.000003982 -0.000002292 0.000004952 -0.000002470 -0.000003182 -0.000001109 -0.000001770 0.000005348 -0.000001962 0.000006801 -0.000002935 0.000009156 -0.000001805 0.000001564 0.000000947 0.000000284 0.000003525 0.000003060 -0.000000474 0.000003527 0.000003226 -0.000003250 0.000004017 0.000000854 0.000005358 0.000002169 0.000003094 -0.000002568 -0.000001861 -0.000001814 -0.000000497 -0.000002269 -0.000004548 0.000000140 0.000001055 -0.000003821 -0.000001909 0.000003798 -0.000001823 -0.000000789 0.000004107 -0.000002896 228.2032999999999 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000118810 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H36)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000118810-Freq.chk nprocshared=8 mem=21GB #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 000118810 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 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 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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| 0.000065 0.000018 0.067768 0.023409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.6477237039 262 600 262 75 75 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 55 55 55 1.00e+00 60 F C19H36 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 0 228.2032999999999 AuxInfo=1/0/N:17,14,15,12,8,4,2,1,3,5,10,13,18,19,16,11,9,6,7/E:(2,3)/CRV:13.2,14.2/rA:55CCCCCCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4;s6;s5;s9;s8;s10;s7;s7;s11;s12;s13;s16s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433145 0.1311882 0.0975807 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= 17391 NPrTT= 84762 LenC2= 14403 LenP2D= 42823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.02D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -743.956428924963 -744.139104229263 -0.182675304300 -744.498285030733 -0.359180801470 -744.498895962339 -0.000610931605 -744.500399048343 -0.001503086004 -744.500426806335 -0.000027757992 -744.500460045585 -0.000033239251 -744.500863350889 -0.000403305303 -744.500863674540 -0.000000323652 -744.500863662942 0.000000011599 -744.500863734963 -0.000000072021 -744.500863767016 -0.000000032054 -744.500863767262 -0.000000000245 -744.500863767295 -0.000000000033 -744.500863767 14 7.400666199770e+02 -4.479641892839e+03 1.617426685391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846131. IVT= 228708 IEndB= 228708 NGot= 2818572288 MDV= 2224821750 LenX= 2224821750 LenY= 2224752665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602633254. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 2.17D+02 5.71D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.33D+01 2.07D+00. 165 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.06D-01 3.81D-02. 162 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.12D-05 3.25D-04. 55 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.29D-10 1.63D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.05D-14 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 715 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.434 0.794 221.747 3.786 -3.447 160.226 308.932 -32.789 352.076 0.739 -0.519 280.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3388.600S 2017-08-28T14:20:38.000+02:00 -9.91140 -9.91125 -9.89484 -9.89131 -9.89089 -9.88967 -9.88810 -9.88374 -9.88192 -9.88169 -9.88138 -9.88137 -9.88089 -9.88081 -9.88074 -9.88044 -9.87585 -9.87513 -9.87458 -0.73404 -0.72956 -0.71949 -0.71148 -0.69700 -0.67140 -0.65782 -0.63370 -0.61303 -0.60554 -0.58170 -0.56788 -0.53814 -0.51843 -0.51174 -0.50580 -0.50331 -0.49060 -0.43583 -0.42424 -0.41739 -0.40566 -0.39846 -0.39438 -0.39126 -0.38224 -0.37634 -0.37351 -0.36800 -0.36600 -0.35518 -0.34814 -0.34231 -0.34183 -0.33717 -0.32854 -0.31721 -0.31525 -0.31234 -0.30631 -0.29732 -0.29339 -0.29251 -0.29021 -0.28205 -0.27795 -0.27521 -0.27183 -0.26935 -0.26825 -0.26688 -0.26614 -0.26238 -0.25154 -0.20740 -0.20655 0.02690 0.03324 0.06300 0.08022 0.08646 0.09082 0.09379 0.09642 0.10780 0.10967 0.11222 0.11607 0.12013 0.12600 0.13715 0.13783 0.14288 0.14403 0.15082 0.15115 0.15551 0.15839 0.16007 0.16180 0.16451 0.17129 0.17275 0.17689 0.17804 0.18112 0.18245 0.18395 0.18532 0.19055 0.19173 0.19294 0.19687 0.19762 0.20206 0.20294 0.20930 0.21239 0.21610 0.21995 0.22421 0.22598 0.23086 0.23975 0.24350 0.24416 0.24899 0.25154 0.25886 0.26349 0.26438 0.27028 0.27760 0.28223 0.28519 0.28812 0.29117 0.30164 0.30555 0.31022 0.31339 0.31440 0.32129 0.32623 0.33110 0.33489 0.33985 0.34645 0.34814 0.35692 0.36757 0.37009 0.37277 0.38302 0.38673 0.38783 0.40924 0.41405 0.41558 0.42457 0.42600 0.43607 0.44357 0.45417 0.45884 0.46592 0.47289 0.48076 0.48953 0.49604 0.50632 0.50762 0.51484 0.52113 0.52599 0.54267 0.54651 0.55485 0.57040 0.58522 0.58658 0.59104 0.60478 0.63622 0.65279 0.70502 0.75916 0.76903 0.81009 0.83937 0.85270 0.87223 0.88591 0.89542 0.90012 0.92039 0.94129 0.94719 0.95657 0.96407 0.97294 0.98141 0.99518 0.99625 1.00269 1.01312 1.02241 1.02554 1.03434 1.04127 1.06604 1.07543 1.08373 1.08736 1.09682 1.10163 1.10806 1.11592 1.12475 1.12956 1.13304 1.15133 1.15841 1.16717 1.17179 1.17775 1.18205 1.18874 1.19837 1.21130 1.22936 1.24503 1.26095 1.28377 1.28762 1.30013 1.30938 1.31896 1.35064 1.36412 1.41077 1.46330 1.48998 1.55738 22.39789 22.49921 22.50600 22.55520 22.57592 22.59081 22.61422 22.63404 22.64113 22.64559 22.65877 22.66580 22.67371 22.68341 22.68680 22.69467 22.69868 22.70340 22.88503 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 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 H H H H H H H H -0.376422 -0.388086 -0.384555 -0.366902 -0.366054 -0.366177 -0.025283 -0.354468 -0.379541 -0.372904 -0.367988 -0.356349 -0.488386 -0.708963 -0.714990 -0.490753 -0.696946 -0.036607 -0.034033 0.193871 0.198414 0.188682 0.193900 0.185393 0.195001 0.187452 0.188923 0.188218 0.212783 0.181708 0.188457 0.191163 0.186939 0.188062 0.182362 0.224715 0.207527 0.196830 0.194853 0.207838 0.194613 0.194902 0.225453 0.229745 0.208724 0.222201 0.198542 0.212035 0.211195 0.205760 0.230085 0.225151 0.209632 0.214715 0.209561 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 C C C C C C C C C C C C C C C C C C C 0.015864 -0.005505 -0.004161 0.009473 0.034947 0.003988 0.165881 0.020532 0.027535 0.031453 0.034703 0.033166 -0.033188 -0.079496 -0.086000 -0.035516 -0.063037 -0.036607 -0.034033 0.00000 2.94464585e-02 4.88242094e-02 1.88297828e-02 2.36433691e+02 7.93959194e-01 2.21747320e+02 3.78584505e+00 -3.44734776e+00 1.60226030e+02 -0.0007 -0.0005 0.0005 3.0092 3.7027 9.6039 14.6079 21.7552 28.4204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4039 18.8783 28.3870 34.8108 42.7415 44.3316 50.7059 77.8775 80.4880 93.2639 112.9536 115.2724 122.2950 125.9105 138.3325 150.7280 159.0345 169.2761 203.1928 210.3157 229.3249 230.0748 237.7452 259.6726 270.9262 289.2567 323.6336 346.4656 371.4137 388.8096 417.5317 441.3206 455.8108 470.9892 516.9998 553.0084 673.4132 719.8511 723.4716 736.1958 740.6763 766.1163 803.7561 815.6005 830.1036 846.2572 860.7584 884.9131 888.9139 915.5433 924.9334 944.5178 952.9214 967.7177 984.2447 996.2510 1005.9165 1013.7677 1018.4443 1044.5710 1050.1904 1064.6723 1071.6771 1079.8726 1080.6050 1083.6245 1110.5636 1112.7938 1119.9991 1131.3285 1162.1025 1178.0445 1182.9532 1191.1018 1193.6823 1207.0644 1213.5042 1225.5179 1247.6425 1256.3292 1258.6102 1271.7155 1275.6695 1279.9296 1287.9108 1289.4816 1292.1652 1295.9253 1298.3163 1305.3880 1316.7556 1320.1798 1325.2036 1332.5426 1342.0234 1343.7826 1353.8307 1356.6292 1359.4444 1361.3659 1375.4821 1389.4952 1392.8144 1455.0281 1456.0812 1456.4450 1459.2980 1459.9243 1461.8036 1462.8712 1463.9102 1467.6242 1468.5751 1472.4024 1474.0597 1477.0056 1480.1138 1480.2284 1482.1376 1485.2960 1487.8239 1489.5097 2271.3761 2944.7669 2947.9016 2949.8182 2950.4006 2953.6288 2954.1307 2957.8102 2959.3166 2961.6302 2961.9771 2963.5119 2964.0931 2967.5557 2967.9751 2971.3204 2972.8714 2973.6176 2982.1798 2986.7679 2994.4405 2997.2038 3004.5473 3010.0545 3010.5354 3016.2727 3022.0945 3027.5612 3038.0846 3046.5415 3047.3715 3055.0494 3062.9019 3065.6695 3067.8560 3069.7259 3071.2477 4.0704 2.8386 2.1848 2.2988 3.3871 2.7332 3.6911 2.1358 2.1143 3.1314 1.7930 2.4595 2.1014 2.7586 2.2878 2.1999 2.3399 2.4052 3.8260 1.1100 1.4038 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