Gaussian 09 GINC-KIMIK2033 CBGUSER 000054504 EM64L-G09RevD.01 20-May-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 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22111.inp" -scrdir="/scratch/" chk=000054504.chk nprocshared=4 mem=7GB #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 000054504 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 16 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 12 13 16 19 13 6 7 11 13 14 38 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 15 17 16 18 39 40 21 41 22 42 20 43 44 23 45 46 22 47 48 49 50 51 1.4215 1.3742 1.4214 1.421 1.2249 1.4697 1.4697 1.4626 1.3815 1.4134 1.0156 1.5296 1.0968 1.098 1.5293 1.0982 1.0947 1.5244 1.0958 1.0974 1.5245 1.0975 1.0959 1.0954 1.0969 1.5203 1.0982 1.0988 1.0971 1.0947 1.395 1.395 1.4944 1.3949 1.0969 1.0966 1.3949 1.0805 1.3949 1.0868 1.521 1.0961 1.0964 1.5181 1.0954 1.0962 1.3947 1.0863 1.086 1.0946 1.0936 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 6 6 7 13 13 14 4 4 4 8 8 24 4 4 4 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 4 4 4 12 12 34 1 1 1 11 11 36 1 1 3 5 5 15 14 14 16 2 2 2 15 15 39 14 14 21 15 15 22 2 2 2 20 20 43 19 19 19 23 23 45 17 17 22 18 18 21 20 20 20 49 49 50 1 2 4 4 4 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 19 7 11 11 14 38 38 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 3 5 5 15 17 17 16 18 18 15 39 40 39 40 40 21 41 41 22 42 42 20 43 44 43 44 44 23 45 46 45 46 46 22 47 47 21 48 48 49 50 51 50 51 51 116.4478 111.5365 111.1937 110.4741 110.4715 128.0063 115.5099 116.4814 111.1465 109.9222 110.796 107.849 109.6795 107.3279 111.147 110.8257 111.107 109.347 107.1082 107.1515 111.3248 109.7434 109.5652 109.6995 109.4511 106.9553 111.3457 109.5709 109.7611 109.4597 109.6559 106.9448 110.4552 110.1076 109.4992 110.1004 109.492 107.122 110.6803 112.3642 110.4923 110.9609 106.8115 105.2575 108.7526 109.256 108.2549 110.1283 111.4756 108.9284 123.1501 109.1092 127.7407 120.8642 119.1427 119.9931 121.1587 119.9965 118.8448 109.2882 110.1782 108.848 109.2175 110.7903 108.5098 120.0024 124.5596 115.438 120.0067 120.9381 119.055 108.8633 109.7764 109.7675 109.4281 110.2402 108.7547 111.8382 109.3767 109.7528 109.591 108.5002 107.6877 120.0033 120.08 119.9167 119.998 120.0082 119.9938 111.3465 111.3217 110.0715 108.5564 107.9901 107.4121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 19 19 19 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 38 38 13 13 38 38 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 17 17 5 5 15 15 14 14 14 18 18 18 14 14 16 16 14 14 41 41 15 15 42 42 2 2 2 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 17 17 47 47 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 12 12 12 13 13 16 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 11 36 37 3 5 15 39 40 20 43 44 8 24 25 8 24 25 9 26 27 9 26 27 12 34 35 12 34 35 1 3 1 3 15 17 15 17 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 16 18 16 18 21 41 21 41 2 39 40 2 39 40 22 42 22 42 22 47 22 47 21 48 21 48 23 45 46 23 45 46 23 45 46 49 50 51 49 50 51 49 50 51 18 48 18 48 179.9967 -59.768 58.7247 0.0037 179.9646 -179.9993 -59.9899 58.881 -179.1538 -59.3931 60.0976 -58.9643 -178.2882 63.2533 177.9988 58.6748 -59.7837 58.9484 -62.8663 178.1191 -178.0132 60.1722 -58.8425 -158.229 77.1061 -40.1231 78.3148 -46.3501 -163.5793 179.9962 -0.0452 -0.5822 179.3763 179.9902 0.0118 0.5735 -179.4049 55.8156 177.4552 -65.3909 176.3711 -61.9893 55.1646 -67.0471 54.5925 171.7464 -55.7895 65.4453 -177.4 66.8824 -171.8828 -54.7281 -177.3264 -56.0916 61.0631 -52.3163 -174.1297 68.3394 -173.9815 64.2051 -53.3258 68.9569 -52.8565 -170.3874 52.3123 174.13 -68.3476 -68.9873 52.8303 170.3527 173.984 -64.1984 53.324 179.2578 59.564 -61.4639 -55.2832 -174.977 63.9952 58.9299 -60.7639 178.2082 0.0203 -179.9922 179.9985 -0.0139 179.9994 -0.0221 0.0208 179.9993 44.9897 -75.6082 164.9222 -134.9979 104.4041 -15.0654 0.0036 179.8883 179.9914 -0.1239 -0.0172 179.9957 -179.9976 0.0153 0.0 179.9782 -179.8869 0.0913 -59.3852 179.0236 61.0867 -179.362 59.0468 -58.8901 61.0724 -60.5188 -178.4557 -54.4225 66.8647 -174.1479 67.0451 -171.6677 -52.6803 -175.6221 -54.3349 64.6525 0.0068 -179.9714 179.994 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15194 LenP2D= 46016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00175 0.00267 0.00437 0.00566 0.00637 0.00656 0.00735 0.01022 0.01304 0.01443 0.01530 0.01690 0.01756 0.01889 0.01954 0.02021 0.02110 0.02146 0.02154 0.02157 0.02159 0.02166 0.02224 0.02312 0.03072 0.03549 0.03701 0.04092 0.04375 0.04537 0.04645 0.04915 0.04982 0.05087 0.05482 0.05537 0.05553 0.05628 0.05652 0.05667 0.05689 0.05800 0.05941 0.06140 0.06649 0.06724 0.07186 0.07458 0.07945 0.08003 0.08026 0.08552 0.08688 0.08938 0.09113 0.09173 0.09284 0.11129 0.11386 0.11609 0.11974 0.12291 0.12391 0.12680 0.13513 0.13706 0.14161 0.14791 0.15071 0.15871 0.15962 0.15999 0.16004 0.16006 0.16042 0.16088 0.16170 0.18115 0.21077 0.21234 0.21951 0.21989 0.22130 0.22351 0.22485 0.23320 0.23544 0.24425 0.24619 0.24886 0.25045 0.25744 0.28131 0.28975 0.29113 0.29573 0.30467 0.30694 0.30780 0.31167 0.33377 0.33407 0.33783 0.33859 0.33889 0.33937 0.33954 0.33985 0.34010 0.34037 0.34039 0.34059 0.34113 0.34130 0.34141 0.34147 0.34190 0.34211 0.34243 0.34259 0.34290 0.34298 0.34319 0.34445 0.34687 0.35152 0.35242 0.35257 0.35293 0.36028 0.36593 0.38043 0.39676 0.42233 0.42355 0.42755 0.44817 0.45717 0.46413 0.46502 0.46710 0.48252 0.49290 0.51940 0.84152 0.92162 RFO step: Lambda=-4.00023377D-09. 1 2 3 0.00641116 0.00001884 0.00000000 0.00001209 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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1.90773 1.89068 1.86677 1.84852 1.91314 1.90236 1.93816 1.96898 1.89184 2.15714 1.88131 2.24473 2.04422 2.14478 2.09402 2.12328 2.07477 2.08248 1.93146 1.88489 1.90895 1.93072 1.92015 1.88672 2.09148 2.07903 2.11266 2.11823 2.07526 2.08963 1.89746 1.89274 1.91182 1.93348 1.93648 1.89133 1.98877 1.87790 1.88953 1.91421 1.92475 1.86402 2.10795 2.07953 2.09567 2.07934 2.09882 2.10502 1.93652 1.95252 1.93096 1.88040 1.88001 1.88066 3.03874 -1.15227 0.91574 -0.01273 3.12872 3.08687 -1.08065 0.96873 3.12114 -1.05852 1.00248 -1.02617 -3.13459 1.09457 3.02231 0.91389 -1.14014 1.02745 -1.09029 -3.14040 -3.01929 1.14615 -0.90396 -2.63269 1.50980 -0.55745 1.42793 -0.71277 -2.78002 3.08609 -0.05566 0.07756 -3.06419 2.99777 -0.16366 -0.27344 2.84831 0.98631 3.12117 -1.11401 3.07711 -1.07122 0.97679 -1.15761 0.97724 3.02525 -0.98608 1.11667 -3.11822 1.14712 -3.03331 -0.98502 -3.09167 -0.98892 1.05937 -0.94397 -3.08072 1.15102 -3.06476 1.08167 -0.96977 1.14735 -0.98941 -3.04084 0.94277 3.07931 -1.15228 -1.15147 0.98507 3.03667 3.06103 -1.08562 0.96597 -3.11381 1.09365 -1.03420 -0.93951 -3.01523 1.14011 1.08867 -0.98705 -3.11490 -0.13435 3.08608 3.02647 -0.03628 -3.10396 0.04513 0.01725 -3.11684 0.85808 -1.23025 2.96959 -2.36269 1.83216 -0.25118 0.02935 -3.12444 -3.03528 0.09411 0.00958 3.14139 -3.13965 -0.00785 -0.00305 3.13686 -3.13234 0.00757 -1.21004 2.94687 0.93826 2.99497 0.86870 -1.13991 0.89345 -1.23282 3.04175 -1.04422 1.05629 -3.12987 1.06188 -3.12080 -1.02378 3.10997 -1.07271 1.02432 -0.01679 3.12649 3.13468 -0.00522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.027447 0.006413 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.714348e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 12 13 16 19 13 6 7 11 13 14 38 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 15 17 16 18 39 40 21 41 22 42 20 43 44 23 45 46 22 47 48 49 50 51 1.4856 1.413 1.4835 1.4767 1.2577 1.4858 1.4864 1.4814 1.3803 1.4187 1.0358 1.5424 1.1061 1.1233 1.542 1.1234 1.1051 1.5459 1.1072 1.1071 1.5458 1.107 1.1071 1.1064 1.11 1.5346 1.1178 1.1055 1.1037 1.1046 1.431 1.4194 1.5159 1.4128 1.1147 1.109 1.4106 1.0921 1.4128 1.0971 1.5326 1.1116 1.1136 1.5437 1.1086 1.1067 1.4129 1.0958 1.0949 1.1069 1.1034 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 6 6 7 13 13 14 4 4 4 8 8 24 4 4 4 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 4 4 4 12 12 34 1 1 1 11 11 36 1 1 3 5 5 15 14 14 16 2 2 2 15 15 39 14 14 21 15 15 22 2 2 2 20 20 43 19 19 19 23 23 45 17 17 22 18 18 21 20 20 20 49 49 50 1 2 4 4 4 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 19 7 11 11 14 38 38 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 3 5 5 15 17 17 16 18 18 15 39 40 39 40 40 21 41 41 22 42 42 20 43 44 43 44 44 23 45 46 45 46 46 22 47 47 21 48 48 49 50 51 50 51 51 115.3436 112.122 111.4087 112.9214 112.7291 127.3966 117.6241 114.587 111.02 108.2666 111.2358 109.9681 108.9539 107.3223 111.1575 110.6062 108.923 109.0805 109.876 107.1115 110.7681 109.3629 108.6515 110.7373 109.5117 107.7337 110.6527 108.7979 109.3335 109.6079 110.6887 107.6904 110.0205 110.5582 109.311 110.5768 109.309 107.0022 110.6031 112.6423 108.851 109.3049 108.328 106.9577 105.9064 109.6207 109.0001 111.0571 112.803 108.3942 123.5943 107.7888 128.6169 117.125 122.8861 119.9793 121.6527 118.8755 119.3196 110.6626 107.9993 109.376 110.6201 110.0172 108.1003 119.8321 119.1201 121.0464 121.3655 118.9037 119.7271 108.7109 108.4486 109.5386 110.7808 110.9554 108.365 113.9472 107.6003 108.2571 109.6773 110.2791 106.8016 120.7765 119.1485 120.0726 119.1379 120.2538 120.6082 110.9562 111.8698 110.6364 107.7382 107.7156 107.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 19 19 19 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 38 38 13 13 38 38 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 17 17 5 5 15 15 14 14 14 18 18 18 14 14 16 16 14 14 41 41 15 15 42 42 2 2 2 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 17 17 47 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 12 12 12 13 13 16 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 11 36 37 3 5 15 39 40 20 43 44 8 24 25 8 24 25 9 26 27 9 26 27 12 34 35 12 34 35 1 3 1 3 15 17 15 17 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 16 18 16 18 21 41 21 41 2 39 40 2 39 40 22 42 22 42 22 47 22 47 21 48 21 48 23 45 46 23 45 46 23 45 46 49 50 51 49 50 51 49 50 51 18 48 18 174.4517 -65.6656 52.8278 -0.7243 179.2638 176.8875 -61.8957 55.5266 178.8709 -60.6068 57.4807 -58.7907 -179.5939 62.7184 173.157 52.3539 -65.3339 58.8571 -62.4754 -179.9402 -172.9875 65.68 -51.7848 -150.7651 86.5858 -31.8614 81.8752 -40.7739 -159.2212 176.8383 -3.1744 4.4589 -175.5538 171.7539 -9.3785 -15.6702 163.1974 56.5188 178.84 -63.8134 176.3126 -61.3662 55.9803 -66.3175 56.0037 173.3503 -56.4882 63.985 -178.6534 65.7331 -173.7937 -56.4321 -177.1307 -56.6575 60.7041 -54.0977 -176.5208 65.9414 -175.6136 61.9634 -55.5745 65.7207 -56.7024 -174.2402 54.0193 176.4313 -66.0211 -65.9698 56.4422 173.9898 175.3874 -62.2006 55.347 -178.3458 62.7161 -59.1993 -53.7716 -172.7097 65.3749 62.4341 -56.504 -178.4194 -7.6925 176.824 173.4053 -2.0783 -177.8484 2.5808 0.9881 -178.5827 49.1777 -70.476 170.1591 -135.3583 104.988 -14.3769 1.6818 -179.018 -173.909 5.3913 0.5485 179.9889 -179.8891 -0.4487 -0.1758 179.7275 -179.4704 0.433 -69.3304 168.8385 53.7526 171.599 49.7679 -65.318 51.1886 -70.6426 174.2715 -59.8345 60.5151 -179.3343 60.8423 -178.8082 -58.6575 178.191 -61.4595 58.6911 -0.9606 179.1365 179.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4509597 0.0985386 0.0843067 -10.03912 -9.95005 -9.94539 -9.94291 -9.93902 -9.91360 -9.90989 -9.90858 -9.90778 -9.89877 -9.89261 -9.89260 -9.89040 -9.88455 -9.88287 -9.88254 -9.88232 -9.87352 -1.02709 -0.97254 -0.93991 -0.86600 -0.85201 -0.78034 -0.72921 -0.72768 -0.69721 -0.69230 -0.68171 -0.66466 -0.63406 -0.60633 -0.59355 -0.57114 -0.56275 -0.54681 -0.53227 -0.52885 -0.51389 -0.49626 -0.48852 -0.47536 -0.45566 -0.44824 -0.44473 -0.43624 -0.43037 -0.41267 -0.41026 -0.40333 -0.39861 -0.39682 -0.38643 -0.38266 -0.38040 -0.37583 -0.36938 -0.36805 -0.35810 -0.35608 -0.34646 -0.33733 -0.32814 -0.31853 -0.31231 -0.30884 -0.30556 -0.30233 -0.29664 -0.29582 -0.29247 -0.27843 -0.27712 -0.26950 -0.26755 -0.26454 -0.24480 -0.22695 -0.22098 -0.21440 -0.18730 -0.16661 -0.03241 -0.02954 0.02178 0.05474 0.06763 0.08186 0.09571 0.09603 0.09989 0.10122 0.10671 0.10875 0.11197 0.11749 0.11959 0.12232 0.12921 0.13042 0.14122 0.14193 0.14742 0.15100 0.15491 0.15779 0.15856 0.16621 0.16786 0.17250 0.17504 0.18331 0.18601 0.18808 0.19490 0.19843 0.20046 0.20600 0.20689 0.20948 0.21202 0.21464 0.21664 0.21966 0.22229 0.22844 0.23117 0.24076 0.24398 0.24433 0.24854 0.25522 0.26500 0.26846 0.27346 0.27470 0.28212 0.28969 0.29583 0.29990 0.30378 0.30519 0.31054 0.31579 0.32067 0.32639 0.33475 0.33585 0.34104 0.34726 0.35292 0.35904 0.36394 0.36609 0.37107 0.37573 0.37721 0.37977 0.39225 0.39986 0.40023 0.40775 0.41158 0.41263 0.42015 0.42820 0.43300 0.43742 0.44304 0.45596 0.46229 0.46868 0.47068 0.48343 0.49050 0.50018 0.50894 0.51204 0.52240 0.52934 0.53816 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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 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 1 0.3440 4.3031 1.0701 4.4475 -119.2462 -135.1287 -139.3636 -3.5143 -5.2361 3.7300 12.0000 -3.8825 -8.1174 -3.5143 -5.2361 3.7300 -77.1053 -0.0937 6.0083 -53.9028 8.6682 6.6028 1.3302 -4.5030 -2.2587 -9.2420 -12789.0201 -2703.5893 -519.9081 36.0848 -21.0631 42.2432 3.2695 15.8538 -7.8874 -2610.7263 -2419.4553 -565.1666 82.7120 21.6325 -7.6815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4239106 0.0976162 0.0819414 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= 269 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15113 LenP2D= 45552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.01265037698 -1036.03875901534 -0.026108638358 -1036.36953320131 -0.330774185974 -1036.27328420904 0.096248992272 -1036.49062957659 -0.217345367552 -1036.51048066417 -0.019851087577 -1036.51132473080 -0.000844066632 -1036.51140580003 -0.000081069227 -1036.51141441669 -0.000008616663 -1036.51143631529 -0.000021898603 -1036.51143613058 0.000000184713 -1036.51143675071 -0.000000620134 -1036.51143682282 -0.000000072102 -1036.51143686725 -0.000000044431 -1036.51143686960 -0.000000002355 -1036.51143686969 -0.000000000092 -1036.51143686971 -0.000000000014 -1036.51143687 17 1.032938539073e+03 -6.291600456101e+03 2.284723716743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35357639e-01 1.69298792e+00 4.20994454e-01 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 8 8 8 7 7 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 -0.013022023 0.034919589 0.009060287 0.015680723 -0.008247996 -0.016692511 0.006794932 -0.047645487 -0.012573209 -0.004606015 -0.002802384 0.003626531 0.002145747 0.003928818 0.009534147 0.008111358 -0.008274305 0.007218508 0.008399123 -0.012705016 -0.002644068 0.002559664 0.001153572 0.002149398 0.001976235 -0.001868002 -0.002485445 0.003255761 -0.000503555 -0.000980742 -0.010134042 -0.002062689 0.010972218 0.019847846 -0.012660337 -0.004574216 -0.021767575 0.022852222 0.006506138 0.028528018 -0.011170101 -0.003051256 -0.009805879 0.017877433 0.001139526 -0.012955875 -0.009680545 0.006160422 -0.008121249 -0.024053959 -0.006288515 -0.004967741 -0.003073972 -0.000448550 0.006343152 0.021682827 -0.006215387 -0.000853293 -0.001533773 -0.000470808 -0.003170066 -0.002768855 -0.000629040 -0.015967219 -0.005892053 -0.000449086 0.007316806 -0.001389103 -0.003289240 -0.005791875 0.000119299 0.004624914 0.001381298 0.014194881 -0.005424615 0.000019374 0.013781086 -0.006573788 -0.007698138 -0.002254283 -0.000371925 0.003621747 0.005046396 0.004817760 -0.001953245 -0.005483944 0.003010435 -0.001881515 -0.005446020 0.002732276 0.000245593 -0.000541598 -0.007721574 0.006941217 -0.002377027 -0.000689533 0.001253838 0.007299075 -0.003621235 -0.002937628 0.008806870 -0.010242397 0.002745754 0.000609052 0.006082095 0.003691844 -0.005174068 0.001417438 0.002636192 -0.005850766 -0.005259192 0.000245744 0.009126439 -0.005953297 0.003057359 0.004824842 0.013040640 -0.009541531 0.002272125 0.002244954 0.011840069 0.003311334 0.000877909 -0.003020631 0.006093364 0.000650016 -0.010193073 0.006069666 0.001122285 0.002783566 0.003058889 0.011675814 -0.001505581 0.007693196 0.001952108 -0.004943915 0.001207414 -0.005445324 0.000072659 -0.005931413 -0.001639127 -0.006479320 -0.001954843 -0.000637669 0.003386336 -0.001021952 0.007075772 -0.000053260 -0.005807617 -0.000192954 0.006488734 0.002247273 -0.003126889 0.047645487 0.009160840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.53649892672 -1036.53655166064 -0.000052733922 -1036.53641402981 0.000137630835 -1036.53641384463 0.000000185179 -1036.53641471911 -0.000000874487 -1036.53641471297 0.000000006145 -1036.53641478549 -0.000000072524 -1036.53641478761 -0.000000002120 -1036.53641478771 -0.000000000095 -1036.53641478774 -0.000000000032 -1036.53641479 10 1.031321890319e+03 -6.228624361647e+03 2.254346902788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.791651 -18.778730 -18.741294 -14.026115 -13.986512 -10.038613 -9.958591 -9.951950 -9.951005 -9.942936 -9.919169 -9.916240 -9.914838 -9.913712 -9.906155 -9.902058 -9.901815 -9.899190 -9.894660 -9.888696 -9.887850 -9.887442 -9.881741 -0.998876 -0.943782 -0.918482 -0.859867 -0.838758 -0.771492 -0.721535 -0.719876 -0.692522 -0.684831 -0.675716 -0.659838 -0.629573 -0.603216 -0.589788 -0.568407 -0.557484 -0.541043 -0.529731 -0.527856 -0.510458 -0.490362 -0.483508 -0.465417 -0.446128 -0.438919 -0.432971 -0.430011 -0.426366 -0.408439 -0.402652 -0.397268 -0.394668 -0.388679 -0.381665 -0.379689 -0.376184 -0.372884 -0.368561 -0.361792 -0.359141 -0.351859 -0.342176 -0.334542 -0.324421 -0.320519 -0.315270 -0.310336 -0.306131 -0.300632 -0.298722 -0.298136 -0.293957 -0.280406 -0.278522 -0.269819 -0.268416 -0.265271 -0.242108 -0.228246 -0.219548 -0.216849 -0.188023 -0.162661 -0.042587 -0.035710 0.013906 0.043808 0.051747 0.077186 0.084828 0.089085 0.092918 0.098737 0.102986 0.104214 0.105683 0.109451 0.111709 0.114594 0.126993 0.130822 0.133747 0.138463 0.140257 0.144095 0.145615 0.147965 0.153560 0.158407 0.160000 0.162428 0.169884 0.172371 0.174019 0.184606 0.189052 0.191246 0.191360 0.193952 0.197635 0.203147 0.204007 0.204895 0.206070 0.210938 0.218019 0.221932 0.228104 0.230958 0.234744 0.241938 0.245298 0.250970 0.253265 0.264715 0.267168 0.272440 0.276211 0.283818 0.290907 0.292942 0.295046 0.299897 0.302168 0.310667 0.317665 0.320790 0.323024 0.327448 0.330705 0.339349 0.344027 0.354006 0.354493 0.356353 0.361248 0.368242 0.371703 0.374768 0.380660 0.381918 0.393173 0.398147 0.398418 0.408204 0.417115 0.419138 0.423656 0.431207 0.432231 0.441768 0.446269 0.455300 0.461365 0.474123 0.476309 0.488556 0.492652 0.497165 0.504351 0.513127 0.529701 0.533432 0.547672 0.554871 0.569005 0.574348 0.602242 0.615160 0.628273 0.634535 0.650206 0.668909 0.688255 0.703760 0.723103 0.737065 0.761644 0.787737 0.810151 0.819593 0.835208 0.844958 0.852303 0.864901 0.869863 0.873826 0.881114 0.898289 0.914174 0.920857 0.927251 0.942304 0.953900 0.957741 0.963305 0.972329 0.992011 0.999383 1.004580 1.009281 1.015045 1.023534 1.033900 1.041920 1.058549 1.072276 1.083103 1.098031 1.104294 1.110559 1.119599 1.129150 1.136675 1.140123 1.146003 1.162192 1.169442 1.190138 1.193728 1.203909 1.221389 1.226102 1.238271 1.255887 1.292586 1.318025 1.341574 1.366107 1.374474 1.395313 1.407697 1.446611 1.460040 1.495615 1.582771 1.689129 1.752109 1.772851 22.326206 22.400455 22.479432 22.490059 22.536430 22.542203 22.579251 22.585340 22.591748 22.601216 22.623057 22.644034 22.657602 22.673000 22.674741 22.675685 22.696098 22.786815 31.524675 31.552488 41.520068 41.527976 41.553629 29.116111 29.118114 29.117469 22.043662 22.049308 15.958658 15.958052 15.959631 15.955858 15.958437 15.957301 15.954165 15.958612 15.958321 15.954897 15.955769 15.957984 15.955909 15.954112 15.958644 15.957674 15.957715 15.957494 2.411985 2.459169 2.765314 2.033250 1.707660 1.568956 1.410735 1.452997 1.591547 1.630218 1.440206 1.688431 1.592539 1.598002 1.611229 1.535443 1.407401 1.479715 1.426810 1.486050 1.598562 1.343230 1.394250 1.449087 1.391810 1.179982 1.146099 1.158939 1.369014 1.193624 1.280273 1.347749 1.253934 1.253242 1.438574 1.384762 1.265336 1.318232 1.398347 1.237534 1.291054 1.394794 1.460766 1.234929 1.286906 1.376654 1.364963 1.495424 1.318181 1.292793 1.154443 1.366392 1.606824 1.899518 1.136071 1.391213 1.420782 1.473066 2.236497 1.976365 1.578669 2.257765 1.600684 1.672058 1.697240 1.497961 2.191255 1.855921 2.133053 1.145147 1.326815 1.496771 1.114336 1.274166 1.246078 1.291507 1.181306 1.421412 1.290379 1.479959 1.244356 1.374081 1.231159 1.213324 1.327930 1.216108 1.622972 1.346146 1.306559 1.317059 1.163211 1.452712 1.395218 1.351713 1.369450 1.383166 1.488476 1.507103 1.444023 1.402154 1.284725 1.414372 1.277140 1.537449 1.353574 1.461321 1.445931 1.262431 1.549753 1.327492 1.357190 1.409077 1.411025 1.252205 1.660141 1.399702 1.432767 1.459472 2.049601 1.439550 1.445649 1.457981 1.467326 1.583602 1.528084 1.552453 1.509614 1.553413 1.599372 1.805251 1.745034 1.410308 1.529160 1.866080 1.862565 1.906432 1.578114 1.559713 1.584093 1.538494 1.704463 2.030389 1.698888 2.168364 1.991729 2.139777 1.657772 1.552666 1.892847 1.823101 2.483315 2.276591 2.013467 2.291027 2.064333 2.266525 2.252130 2.215993 1.792529 2.199791 2.323506 2.064457 2.261811 2.292844 2.187449 2.180903 2.142271 2.160578 1.962958 2.472963 2.795778 2.148398 2.507265 2.120730 2.003782 2.991847 2.411229 2.340915 2.177842 2.569020 2.545546 2.625996 2.566978 2.836427 2.656254 2.720735 2.742457 2.848807 2.808708 2.889456 2.787551 2.866207 2.875749 3.019647 2.925447 2.926280 2.969168 3.006153 3.027601 2.945832 2.795751 2.988522 2.867148 2.799121 2.912332 2.824930 2.899366 2.583228 2.581764 2.723791 2.628357 2.661615 2.665627 2.611467 2.704987 2.662702 2.663000 2.823759 2.736605 2.771546 2.861301 2.900599 2.702881 2.845216 2.707645 2.647472 3.143703 2.920278 2.876920 2.994049 3.003687 2.972891 2.920525 3.182000 2.928667 3.594014 4.007876 4.944413 5.185852 5.193454 57.408002 57.395206 57.408520 57.405281 57.409531 57.409826 57.400988 57.411457 57.401666 57.392329 57.398613 57.388758 57.381540 57.385541 57.396468 57.372054 57.396095 57.382648 80.072512 80.072361 105.847251 105.848097 105.842143 1.031321890319D+03 PT9836.900S 2017-05-20T11:50:46.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13222 0.85946 0.93851 0.87337 0.98802 1.20167 1.28853 0.14766 0.38922 0.46326 1.13228 0.85945 0.93618 0.91069 1.19279 1.03820 1.22643 0.35273 0.22621 0.40101 1.13244 0.85926 0.96937 0.84136 1.29952 1.05216 1.06442 0.41995 0.22599 0.38961 1.15937 0.83085 0.83140 0.75870 0.90065 1.16407 0.96126 0.04869 0.32821 0.06940 1.15904 0.83117 0.81853 0.74078 0.95768 1.03209 1.16413 0.10246 0.20685 0.45444 1.17430 0.81419 0.73354 0.61007 0.86035 0.88054 0.91025 0.06793 0.15572 0.17601 1.17428 0.81418 0.73254 0.61370 0.91112 0.93688 0.80856 0.10623 0.20022 0.07600 1.17424 0.81421 0.72472 0.60859 0.87544 0.92036 0.88590 0.09044 0.18581 0.12407 1.17424 0.81422 0.72440 0.61084 0.86129 0.90508 0.91585 0.05361 0.17828 0.17447 1.17425 0.81426 0.72543 0.59487 0.89964 0.90870 0.87163 0.17021 0.17593 0.07500 1.17426 0.81410 0.73323 0.62038 0.81422 0.89415 0.95730 0.02576 0.14083 0.19978 1.17433 0.81411 0.74992 0.59056 0.71776 0.91652 0.98735 0.00446 0.10456 0.22213 1.17439 0.81429 0.79768 0.11847 0.84819 0.85980 0.80773 0.11865 0.09211 0.14747 1.17431 0.81385 0.76361 0.32139 0.83307 0.94500 0.82846 -0.06496 -0.07357 0.17750 1.17424 0.81389 0.75032 0.36312 0.93149 0.89201 0.82156 -0.15224 -0.11285 0.19705 1.17429 0.81404 0.74259 0.64166 0.85455 0.90365 0.88610 0.17756 0.08748 0.14862 1.17428 0.81401 0.75131 0.53332 0.96058 0.91901 0.77787 0.07816 0.10411 0.23052 1.17435 0.81402 0.75230 0.53520 0.92884 0.92956 0.77754 0.12577 0.15946 0.24618 1.17435 0.81417 0.74845 0.57359 0.94740 0.73299 0.93668 0.14063 0.02325 0.14358 1.17424 0.81422 0.72686 0.59886 0.86861 0.90922 0.90815 0.06518 0.15579 0.17348 1.17438 0.81407 0.75475 0.53101 0.92523 0.93421 0.76345 -0.02360 0.14653 0.23872 1.17435 0.81413 0.75308 0.50733 0.94119 0.91201 0.78017 0.13551 0.00156 0.23270 1.17420 0.81437 0.72616 0.67503 0.88113 0.92595 0.92207 0.15144 0.19656 0.20950 0.52111 0.25807 0.52060 0.30396 0.51981 0.30091 0.52286 0.26085 0.51873 0.28492 0.51632 0.27218 0.51622 0.27046 0.51866 0.28460 0.52031 0.26062 0.51866 0.28723 0.51880 0.28023 0.51812 0.25980 0.51541 0.24693 0.52088 0.25271 0.48525 0.14090 0.52009 0.26986 0.52173 0.26041 0.51136 0.18201 0.52103 0.24187 0.52325 0.27703 0.52205 0.29114 0.51720 0.28795 0.51601 0.26316 0.52058 0.24705 0.52104 0.24867 0.51512 0.28695 0.51311 0.23980 0.51595 0.26962 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 O O O N N 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 -0.281906 -0.275960 -0.254076 -0.052591 -0.467160 -0.382899 -0.373702 -0.403781 -0.412281 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0.65021 0.66891 0.68826 0.70376 0.72310 0.73706 0.76164 0.78774 0.81015 0.81959 0.83521 0.84496 0.85230 0.86490 0.86986 0.87383 0.88111 0.89829 0.91417 0.92086 0.92725 0.94230 0.95390 0.95774 0.96330 0.97233 0.99201 0.99938 1.00458 1.00928 1.01505 1.02353 1.03390 1.04192 1.05855 1.07228 1.08310 1.09803 1.10429 1.11056 1.11960 1.12915 1.13667 1.14012 1.14600 1.16219 1.16944 1.19014 1.19373 1.20391 1.22139 1.22610 1.23827 1.25589 1.29259 1.31803 1.34157 1.36611 1.37447 1.39531 1.40770 1.44661 1.46004 1.49561 1.58277 1.68913 1.75211 1.77285 22.32621 22.40045 22.47943 22.49006 22.53643 22.54220 22.57925 22.58534 22.59175 22.60122 22.62306 22.64403 22.65760 22.67300 22.67474 22.67568 22.69610 22.78682 31.52467 31.55249 41.52007 41.52798 41.55363 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 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 -18.79165 -18.77873 -18.74129 -14.02612 -13.98651 -10.03861 -9.95859 -9.95195 -9.95101 -9.94294 -9.91917 -9.91624 -9.91484 -9.91371 -9.90616 -9.90206 -9.90182 -9.89919 -9.89466 -9.88870 -9.88785 -9.88744 -9.88174 -0.99888 -0.94378 -0.91848 -0.85987 -0.83876 -0.77149 -0.72154 -0.71988 -0.69252 -0.68483 -0.67572 -0.65984 -0.62957 -0.60322 -0.58979 -0.56841 -0.55748 -0.54104 -0.52973 -0.52786 -0.51046 -0.49036 -0.48351 -0.46542 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13237 0.85934 0.94536 0.90098 0.97025 1.16228 1.29040 0.18603 0.39083 0.47804 1.13239 0.85940 0.93952 0.92948 1.16579 1.01483 1.22792 0.36902 0.25441 0.42804 1.13251 0.85920 0.97268 0.85609 1.28826 1.02852 1.06854 0.43162 0.23007 0.40951 1.15939 0.83090 0.82804 0.76130 0.88978 1.11128 1.01030 0.05658 0.28740 0.14608 1.15907 0.83115 0.81931 0.74814 0.95251 1.02631 1.16338 0.09264 0.21420 0.46536 1.17436 0.81422 0.73264 0.62493 0.85577 0.85426 0.91115 0.07676 0.14291 0.18320 1.17435 0.81420 0.73173 0.62922 0.90199 0.91633 0.80677 0.10231 0.19032 0.09581 1.17429 0.81423 0.72420 0.62176 0.86788 0.91011 0.88086 0.08431 0.17178 0.13767 1.17429 0.81423 0.72400 0.62379 0.85418 0.89013 0.91545 0.05330 0.16266 0.18117 1.17431 0.81428 0.72423 0.61334 0.89162 0.89239 0.86915 0.17388 0.14997 0.09539 1.17432 0.81416 0.73299 0.63390 0.79957 0.88519 0.95346 0.02540 0.11712 0.21078 1.17445 0.81409 0.75111 0.60776 0.68542 0.90658 0.98208 0.01560 0.09353 0.23121 1.17450 0.81428 0.79906 0.15084 0.83589 0.84949 0.78726 0.10759 0.08084 0.15833 1.17438 0.81392 0.76212 0.36590 0.82297 0.93484 0.81246 -0.05093 -0.09016 0.18408 1.17431 0.81395 0.74891 0.40687 0.91904 0.87609 0.81342 -0.13024 -0.11105 0.19248 1.17440 0.81407 0.74040 0.67272 0.83384 0.87851 0.88157 0.16364 0.08615 0.16002 1.17434 0.81405 0.75119 0.54677 0.94895 0.90751 0.77199 0.08357 0.11087 0.23562 1.17440 0.81404 0.75235 0.55127 0.91927 0.92175 0.77022 0.11762 0.14595 0.24895 1.17446 0.81418 0.74790 0.60198 0.93651 0.71024 0.92391 0.12787 0.03081 0.14284 1.17428 0.81425 0.72526 0.61888 0.85355 0.90327 0.90573 0.05506 0.15676 0.17711 1.17442 0.81411 0.75532 0.53991 0.91331 0.93019 0.75811 -0.03230 0.13546 0.24020 1.17439 0.81417 0.75223 0.52348 0.93356 0.90075 0.77837 0.12996 0.00817 0.24045 1.17424 0.81438 0.72377 0.69333 0.86679 0.92869 0.91115 0.14129 0.21721 0.20685 0.51765 0.26992 0.51066 0.32214 0.51014 0.31682 0.51876 0.27169 0.51383 0.29435 0.51200 0.28252 0.51196 0.28040 0.51377 0.29363 0.51555 0.26963 0.51306 0.29853 0.51062 0.29476 0.51469 0.27244 0.51262 0.25079 0.51423 0.25729 0.46659 0.14123 0.51083 0.27095 0.51550 0.27105 0.50695 0.19528 0.51681 0.25640 0.51590 0.28553 0.51370 0.30063 0.51165 0.29665 0.51060 0.26858 0.51578 0.25714 0.51598 0.25656 0.51045 0.28951 0.50921 0.23870 0.51118 0.27443 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 O O O N N 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 -0.315873 -0.320794 -0.277009 -0.081037 -0.472080 -0.370188 -0.363041 -0.387085 -0.393204 -0.398550 -0.346877 -0.261831 0.241931 0.270418 0.296224 -0.405315 -0.344865 -0.415821 -0.210690 -0.384153 -0.228733 -0.255534 -0.677699 0.212425 0.167193 0.173031 0.209549 0.191823 0.205484 0.207647 0.192595 0.214819 0.188414 0.194629 0.212873 0.236596 0.228483 0.392187 0.218226 0.213451 0.297769 0.226790 0.198566 0.185672 0.191701 0.220817 0.227080 0.227464 0.200046 0.252082 0.214395 0.00000 9.25295612e-03 1.77327761e+00 2.29239147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0235 4.5072 0.5827 4.5448 -117.7029 -134.6201 -140.3133 -4.5347 -5.2006 5.7134 13.1758 -3.7413 -9.4345 -4.5347 -5.2006 5.7134 -88.9981 16.8355 12.7155 -53.7309 8.4178 4.9411 1.7339 -1.9273 -3.3360 -11.6028 -12968.4390 -2949.4528 -461.9161 -52.4892 12.2567 -67.2414 -49.5163 28.3873 -84.5017 -2663.7821 -2461.9817 -594.4238 69.9943 32.1896 -42.2029 0 -1036.5364148 6.219E-9 4.916E-6 9.7959182,-2.7815721,-7.014346,-3.3714454,-3.8665318,4.2477762 C01 [X(C18H28N2O3)] 0.009253 1.7732776 0.2292391 @ 0.000001198 -0.000014967 -0.000003805 0.000012048 0.000002863 -0.000009060 0.000001369 -0.000012098 0.000001331 -0.000003095 0.000000384 0.000002481 0.000014675 -0.000018719 0.000005415 -0.000000372 0.000007631 -0.000002958 -0.000001232 0.000002347 -0.000001839 0.000001467 0.000003379 0.000000200 0.000001706 0.000001237 0.000000863 -0.000000328 0.000002933 0.000000083 0.000002418 -0.000003851 -0.000000573 -0.000005277 0.000007481 -0.000001914 -0.000001147 0.000025661 -0.000001362 -0.000004598 0.000003050 -0.000002428 0.000010223 -0.000006929 -0.000002095 -0.000022918 -0.000010187 0.000013337 0.000000555 -0.000000829 0.000001418 -0.000002111 -0.000001163 0.000002315 -0.000001077 0.000002290 0.000001253 -0.000006074 -0.000005265 -0.000000699 0.000003916 -0.000004548 0.000001539 0.000001570 -0.000002264 0.000000128 -0.000003624 0.000001253 -0.000001372 0.000000874 0.000003660 -0.000000710 -0.000000254 -0.000000210 0.000000114 -0.000000123 0.000000518 0.000001299 0.000001457 0.000003272 -0.000000943 0.000000507 0.000003480 -0.000000837 -0.000000050 0.000005281 0.000000704 -0.000000049 0.000003772 -0.000000409 0.000002149 0.000002399 0.000001301 0.000000194 0.000004995 0.000000165 -0.000000458 0.000003195 -0.000000673 -0.000002279 0.000002047 0.000001328 0.000000710 0.000002133 0.000001145 0.000000142 0.000001449 0.000000864 0.000002470 0.000000626 0.000001300 -0.000005642 0.000009296 0.000001260 0.000000899 -0.000000396 -0.000003434 0.000002834 -0.000003328 -0.000002698 0.000001324 -0.000002398 0.000001274 0.000000256 -0.000004914 0.000000095 -0.000001291 -0.000003880 -0.000000105 -0.000000267 -0.000002200 -0.000002310 -0.000002071 -0.000000189 -0.000000463 0.000000317 -0.000000897 -0.000000256 0.000002057 -0.000002600 0.000000981 0.000001633 -0.000004382 0.000001088 -0.000001886 -0.000000051 -0.000000956 -0.000000224 -0.000000145 -0.000000024 -0.000002521 -0.000000221 -0.000001361 292.20419999999984 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000054504 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23257.inp" -scrdir="/scratch/" chk=000054504-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054504 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 16 16 16 14 14 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 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 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 2 2 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 (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| 0.000134 0.000031 0.083900 0.024258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.751319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.4191974074 286 664 286 87 87 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 51 51 51 1.00e+00 60 F C18H28N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,10,22,21,8,9,18,17,6,7,11,19,12,16,15,14,13,5,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:51OOO1NNCCCCCCCC3C3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;s5;s14;s2s15;s14;s15;s2;s19;s17;s18s21;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4239107 0.0976162 0.0819414 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= 18915 NPrTT= 94962 LenC2= 15113 LenP2D= 45552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.07159803221 -1036.04363045822 0.027967573987 -1036.36627182046 -0.322641362239 -1036.29793903857 0.068332781882 -1036.49750098242 -0.199561943847 -1036.53528359665 -0.037782614223 -1036.53624252916 -0.000958932515 -1036.53642475915 -0.000182229986 -1036.53643864259 -0.000013883440 -1036.53644166518 -0.000003022591 -1036.53642437280 0.000017292372 -1036.53642473787 -0.000000365062 -1036.53642468457 0.000000053293 -1036.53642478276 -0.000000098183 -1036.53642479290 -0.000000010144 -1036.53642479351 -0.000000000614 -1036.53642479357 -0.000000000055 -1036.53642479360 -0.000000000030 -1036.53642479 18 1.031321852940e+03 -6.228624409784e+03 2.254346934643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037136. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.14D+02 1.31D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.34D+02 3.17D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.92D-01 4.48D-02. 153 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.18D-04 9.78D-04. 76 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.86D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.60D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 6.68D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.296 -13.879 229.626 3.630 -10.022 144.997 450.996 -7.260 408.145 9.773 -20.412 241.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5211.100S 2017-05-20T12:12:42.000+02:00 -18.79165 -18.77874 -18.74130 -14.02611 -13.98651 -10.03861 -9.95859 -9.95195 -9.95100 -9.94294 -9.91917 -9.91624 -9.91484 -9.91371 -9.90615 -9.90206 -9.90181 -9.89919 -9.89466 -9.88870 -9.88785 -9.88744 -9.88174 -0.99888 -0.94378 -0.91848 -0.85987 -0.83876 -0.77149 -0.72154 -0.71988 -0.69252 -0.68483 -0.67571 -0.65984 -0.62957 -0.60322 -0.58979 -0.56841 -0.55748 -0.54104 -0.52973 -0.52786 -0.51046 -0.49036 -0.48351 -0.46542 -0.44613 -0.43892 -0.43297 -0.43001 -0.42637 -0.40844 -0.40265 -0.39727 -0.39467 -0.38868 -0.38166 -0.37969 -0.37618 -0.37288 -0.36856 -0.36179 -0.35914 -0.35186 -0.34217 -0.33454 -0.32442 -0.32052 -0.31527 -0.31034 -0.30613 -0.30063 -0.29872 -0.29814 -0.29396 -0.28041 -0.27852 -0.26982 -0.26842 -0.26527 -0.24211 -0.22825 -0.21955 -0.21685 -0.18802 -0.16266 -0.04258 -0.03571 0.01391 0.04381 0.05175 0.07719 0.08483 0.08908 0.09292 0.09874 0.10299 0.10421 0.10568 0.10945 0.11171 0.11459 0.12699 0.13082 0.13375 0.13846 0.14026 0.14409 0.14562 0.14796 0.15356 0.15840 0.16000 0.16243 0.16988 0.17237 0.17402 0.18461 0.18905 0.19125 0.19136 0.19395 0.19763 0.20314 0.20401 0.20490 0.20607 0.21094 0.21802 0.22193 0.22810 0.23095 0.23475 0.24195 0.24530 0.25098 0.25327 0.26472 0.26717 0.27244 0.27622 0.28383 0.29091 0.29294 0.29505 0.29990 0.30217 0.31067 0.31767 0.32079 0.32304 0.32745 0.33072 0.33935 0.34404 0.35401 0.35449 0.35635 0.36125 0.36824 0.37171 0.37476 0.38067 0.38191 0.39317 0.39814 0.39843 0.40821 0.41711 0.41912 0.42366 0.43121 0.43223 0.44177 0.44628 0.45530 0.46137 0.47413 0.47632 0.48856 0.49266 0.49717 0.50435 0.51313 0.52970 0.53344 0.54767 0.55487 0.56900 0.57435 0.60223 0.61516 0.62827 0.63453 0.65021 0.66891 0.68825 0.70375 0.72308 0.73706 0.76164 0.78773 0.81015 0.81960 0.83522 0.84495 0.85229 0.86490 0.86986 0.87382 0.88112 0.89829 0.91418 0.92086 0.92725 0.94230 0.95390 0.95774 0.96331 0.97233 0.99201 0.99938 1.00459 1.00929 1.01504 1.02353 1.03391 1.04193 1.05851 1.07228 1.08310 1.09803 1.10429 1.11056 1.11960 1.12915 1.13668 1.14012 1.14600 1.16219 1.16944 1.19014 1.19373 1.20391 1.22140 1.22610 1.23827 1.25590 1.29259 1.31803 1.34158 1.36611 1.37447 1.39531 1.40769 1.44661 1.46004 1.49562 1.58277 1.68913 1.75212 1.77286 22.32621 22.40045 22.47943 22.49006 22.53642 22.54220 22.57925 22.58534 22.59175 22.60121 22.62306 22.64403 22.65760 22.67300 22.67474 22.67568 22.69610 22.78682 31.52468 31.55249 41.52006 41.52797 41.55363 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 O O O N N 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 -0.315897 -0.320765 -0.277010 -0.081034 -0.472054 -0.370018 -0.363175 -0.387199 -0.393143 -0.398516 -0.346964 -0.261756 0.241952 0.270436 0.296247 -0.405396 -0.344882 -0.415766 -0.210663 -0.384143 -0.228717 -0.255572 -0.677705 0.212404 0.167164 0.173045 0.209589 0.191830 0.205505 0.207632 0.192590 0.214817 0.188403 0.194638 0.212895 0.236581 0.228480 0.392154 0.218242 0.213472 0.297732 0.226769 0.198560 0.185662 0.191696 0.220815 0.227061 0.227475 0.200046 0.252087 0.214392 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 O O O N N C C C C C C C C C C C C C C C C C C -0.315897 -0.320765 -0.277010 -0.081034 -0.079900 0.009550 0.019460 0.010136 0.007080 0.004704 0.060569 0.203305 0.241952 0.270436 0.296247 0.026318 -0.047150 -0.188997 0.173559 0.028368 -0.001656 -0.028097 -0.011180 0.00000 -8.74423532e-03 1.78397046e+00 -1.20263708e-01 3.07296213e+02 -1.38790239e+01 2.29625523e+02 3.62996480e+00 -1.00219289e+01 1.44996701e+02 -23.6382 -0.8709 -0.0009 -0.0006 0.0004 3.6803 6.3778 15.8559 23.8167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1517 15.5419 23.7687 29.9516 51.9173 63.0999 69.0500 80.4537 86.9543 101.5889 119.7548 137.2422 155.2995 159.1757 175.0003 183.7398 212.3170 230.3928 251.1983 272.0015 285.2897 288.8573 313.6132 331.2217 358.6556 377.8516 396.1924 416.5604 435.3735 451.2387 466.6521 500.1534 543.0333 558.7980 598.2855 610.8115 693.3977 697.6531 724.0290 753.5116 757.7551 763.5146 793.0771 804.3915 805.9529 844.6672 850.0400 855.1875 874.0074 882.1021 889.4649 896.6526 905.2020 918.5950 923.6510 947.8225 956.9664 985.7974 990.2004 992.7507 994.3221 1007.3402 1045.2874 1047.9325 1050.8409 1082.8941 1087.8397 1100.8262 1101.3013 1115.6043 1116.7910 1125.4803 1137.9477 1150.9733 1159.9349 1174.1988 1176.5563 1181.5875 1198.4965 1206.5535 1227.9980 1243.9041 1259.6115 1265.8057 1272.5673 1275.6139 1284.3248 1293.2280 1310.6098 1320.0255 1330.8807 1333.8487 1340.5143 1347.3635 1349.7084 1353.9931 1370.7303 1382.5525 1389.3694 1398.3774 1400.7696 1447.5081 1450.9230 1455.2451 1459.2686 1460.1438 1464.9076 1465.4707 1471.8826 1474.7314 1478.4533 1479.4928 1485.7848 1486.3767 1491.7185 1540.5696 1603.5698 1620.9929 1659.5919 2818.9120 2828.9058 2884.2690 2911.9548 2923.7730 2967.5707 2974.8030 2980.0491 2985.8468 2987.5726 2992.9398 2994.2615 3016.7049 3023.6248 3033.1411 3037.2077 3038.4770 3042.4830 3047.1534 3056.1790 3071.5883 3088.7105 3093.8818 3118.5647 3136.3786 3161.0369 3186.6574 3301.4828 2.9152 3.0592 4.0357 4.0992 3.4828 5.1076 3.2447 5.4404 3.7628 2.8705 2.4014 3.2246 3.5003 3.2882 2.8566 3.0003 2.0653 1.8828 2.3103 3.7831 4.5820 3.6164 2.3687 2.7693 3.8031 2.1107 3.2747 3.1231 2.8937 2.8966 3.0705 2.9095 3.4847 1.9770 5.1402 6.1570 9.0979 7.2313 3.0267 1.6250 2.7538 1.3502 1.3177 2.3350 1.7279 3.7425 1.5116 2.5355 1.5062 1.7505 1.7815 1.9524 2.2724 1.6155 3.6901 1.4086 1.3066 2.3092 1.4369 2.5330 2.6126 6.9809 2.0074 2.1309 1.8997 2.1631 2.8063 1.8326 1.7942 1.9984 2.0630 2.0528 1.7216 1.3285 2.3502 1.2311 1.6142 1.6032 1.2157 1.8549 1.1946 1.6650 1.2434 1.1836 1.4462 1.2088 1.2172 1.3982 1.8701 1.4080 1.3069 1.2548 1.4167 1.4975 1.4949 1.4240 1.4407 3.0888 1.5762 1.5348 1.3416 2.6260 1.0902 1.0778 1.0847 1.0877 1.0911 1.1307 1.0879 1.1044 1.1210 1.6138 1.1286 1.1675 1.0554 2.2130 4.4248 5.0726 7.7842 1.0715 1.0700 1.0698 1.0625 1.0570 1.0627 1.0887 1.0404 1.0616 1.0609 1.0923 1.0794 1.0585 1.0878 1.0925 1.0882 1.0907 1.0991 1.1033 1.1036 1.0992 1.1084 1.0995 1.0878 1.0893 1.0978 1.0953 1.0800 0.0008 0.0004 0.0013 0.0022 0.0055 0.0120 0.0091 0.0207 0.0168 0.0175 0.0203 0.0358 0.0497 0.0491 0.0515 0.0597 0.0549 0.0589 0.0859 0.1649 0.2197 0.1778 0.1373 0.1790 0.2882 0.1775 0.3029 0.3193 0.3232 0.3475 0.3940 0.4288 0.6054 0.3637 1.0841 1.3534 2.5773 2.0737 0.9348 0.5436 0.9316 0.4637 0.4883 0.8902 0.6613 1.5732 0.6435 1.0925 0.6779 0.8025 0.8304 0.9248 1.0970 0.8032 1.8548 0.7456 0.7050 1.3222 0.8301 1.4708 1.5219 4.1736 1.2922 1.3787 1.2359 1.4945 1.9566 1.3084 1.2821 1.4654 1.5159 1.5320 1.3135 1.0369 1.8630 1.0001 1.3165 1.3188 1.0289 1.5910 1.0614 1.5179 1.1623 1.1173 1.3799 1.1589 1.1829 1.3777 1.8926 1.4455 1.3638 1.3154 1.4999 1.6018 1.6045 1.5382 1.5949 3.4786 1.7927 1.7683 1.5510 3.2418 1.3522 1.3448 1.3609 1.3663 1.3796 1.4307 1.3886 1.4152 1.4437 2.0813 1.4679 1.5198 1.3836 3.0945 6.7038 7.8532 12.6318 5.0164 5.0451 5.2435 5.3080 5.3235 5.5137 5.6765 5.4437 5.5765 5.5790 5.7649 5.7018 5.6754 5.8593 5.9216 5.9145 5.9326 5.9944 6.0360 6.0734 6.1099 6.2301 6.2007 6.2334 6.3134 6.4629 6.5531 6.9355 0.2019 0.6863 0.0663 0.0789 0.1498 1.6485 0.2374 0.4837 0.5785 1.0183 0.3618 1.6369 8.6648 0.8840 7.2751 1.1134 0.4802 2.6813 4.5202 5.9137 3.1270 4.5765 9.1473 0.2433 6.5757 4.9810 7.1774 7.6573 4.6306 0.3318 3.0169 5.2125 2.6812 1.0915 3.4553 0.6257 5.6697 23.9300 6.9507 4.9348 2.3028 81.4765 0.8613 3.7376 0.7773 23.8956 2.1458 6.9795 1.8194 46.4223 30.3242 16.2068 5.4018 1.6516 6.8295 10.3851 2.8261 39.6687 15.9962 87.1185 2.3231 342.2886 42.1797 1.1639 21.6385 36.5492 18.3063 3.4611 35.3564 47.6053 2.4198 3.6406 1.5581 5.8451 62.2102 80.2596 240.2870 159.6206 9.0889 14.9566 6.5734 8.1340 1.8835 4.3946 8.1291 8.5323 10.7505 10.0717 90.9580 3.6991 0.4709 41.3097 0.3401 2.6248 1.2688 2.0364 1.4888 66.4221 0.9980 5.2066 16.8719 117.1677 7.1604 8.5383 4.8018 12.4388 10.4372 18.7917 8.0152 10.8847 5.7279 3.6299 21.6122 9.4422 20.4502 396.6547 237.9598 11.2320 224.5601 45.1634 136.6183 114.3479 27.4674 96.3960 39.2169 12.9437 42.4998 32.8572 35.7026 80.6542 39.0112 28.8613 46.5850 71.2869 37.7886 15.9871 17.1190 18.1941 94.9004 51.8333 36.1927 35.9300 9.8016 16.1912 29.9050 6.7891 386.2219 8 8 8 7 7 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 0.00 0.03 -0.02 0.02 0.01 -0.03 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