Gaussian 09 GINC-KIMIK2065 CBGUSER 000217944 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6232.inp" -scrdir="/scratch/" chk=000217944.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217944 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 10 39 3 4 5 6 25 26 7 27 28 8 29 30 10 31 32 9 33 34 9 35 36 37 38 11 12 13 15 14 16 17 40 18 41 19 42 20 43 21 44 22 45 21 46 22 47 23 24 48 49 50 51 52 53 1.4539 0.9767 1.5001 1.5008 1.5011 1.5383 1.1129 1.1122 1.5378 1.1115 1.1114 1.5381 1.111 1.1119 1.5423 1.1087 1.1068 1.5338 1.1085 1.1044 1.5337 1.1045 1.1087 1.1062 1.1053 1.5207 1.525 1.4031 1.4005 1.4048 1.3989 1.3946 1.0895 1.3932 1.0931 1.3968 1.0933 1.398 1.09 1.4054 1.0876 1.406 1.0879 1.4025 1.0875 1.4021 1.0877 1.4947 1.4941 1.0997 1.0974 1.0989 1.0992 1.0999 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 6 6 25 2 2 2 7 7 27 2 2 2 8 8 29 3 3 3 10 10 31 4 4 4 9 9 33 5 5 5 9 9 35 7 7 7 8 8 37 1 1 1 6 6 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 21 21 21 48 48 49 22 22 22 51 51 52 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 4 5 5 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 6 11 12 11 12 12 13 15 15 14 16 16 17 40 40 18 41 41 19 42 42 20 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 23 23 20 24 24 48 49 50 49 50 50 51 52 53 52 53 53 110.1212 110.8632 110.6044 110.889 108.5329 109.6274 113.7072 108.9053 109.8979 106.0705 109.9219 107.7173 112.6899 109.5364 109.8696 107.0068 109.8674 112.7577 107.6726 109.8922 109.376 107.1717 111.486 108.9849 110.2347 110.5945 110.0358 105.3229 111.0023 109.2748 109.7452 109.5539 110.5893 106.5667 111.1423 109.6768 109.2139 110.5886 109.5569 106.5457 109.8421 110.1725 110.2008 110.1733 110.1886 106.2079 107.8054 105.075 107.6899 112.2121 113.0646 110.5334 119.7799 120.7147 119.5047 118.3377 122.4532 119.1959 120.248 120.0516 119.6992 120.5861 119.0808 120.3329 120.3261 119.4718 120.2017 120.4146 120.5568 119.0286 120.3072 119.7817 119.9108 120.1684 119.8844 119.9462 120.2592 119.5915 120.1492 120.3444 119.5576 120.0978 119.3541 119.837 120.8083 119.2856 119.885 120.8285 110.9753 112.7506 111.4478 107.0609 107.2493 107.0668 111.4431 110.9965 112.836 107.1745 107.0439 107.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 39 39 39 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 6 6 12 12 1 1 6 6 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 17 19 19 19 18 18 18 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 11 12 6 25 26 6 25 26 7 27 28 7 27 28 8 29 30 8 29 30 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 1 11 12 1 11 12 1 11 12 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 13 15 13 15 13 15 14 16 14 16 14 16 17 40 17 40 19 42 19 42 18 41 18 41 20 43 20 43 21 44 21 44 22 45 22 45 21 46 21 46 22 47 22 47 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 24 48 49 50 48 49 50 51 52 53 51 52 53 -61.6494 178.5018 60.6496 -83.482 157.6785 39.1508 153.0862 34.2467 -84.281 176.8021 57.5149 -60.2844 -59.9299 -179.2171 62.9836 -176.8138 60.2359 -57.7773 59.7693 -63.181 178.8058 176.3217 -61.3216 53.8074 -64.3846 57.972 173.101 51.4098 173.7665 -71.1045 57.6105 -63.3237 -179.8401 175.779 54.8448 -61.6717 -66.9479 172.1179 55.6014 -57.4062 179.9983 63.581 67.2162 -55.3793 -171.7966 -175.3919 62.0126 -54.4048 -55.7534 59.4738 -174.6767 -177.1793 -61.952 63.8975 66.875 -177.8977 -52.0482 -55.151 66.3932 -176.7328 65.6185 -172.8373 -55.9632 -177.21 -55.6658 61.2082 55.1058 -66.438 176.6948 177.1732 55.6294 -61.2378 -65.6796 172.7767 55.9095 -173.9307 6.3832 69.1937 -110.4924 -58.0225 122.2915 35.2616 -146.0764 154.2517 -27.0864 -79.0044 99.6576 -179.3652 1.0339 0.3247 -179.2763 179.4468 -0.7729 -0.2402 179.5402 179.545 -0.2728 0.8384 -178.9794 -179.3936 0.5323 -0.7427 179.1832 -0.174 -179.974 179.4283 -0.3717 -0.4147 179.9463 179.4008 -0.2382 0.0046 179.8723 -179.7741 0.0935 0.2265 -179.8981 -179.7005 0.1748 -0.0625 -179.7737 179.7372 0.026 -0.1101 -179.7749 179.5287 -0.1362 0.1471 179.8554 -179.7198 -0.0115 0.2042 179.8659 -179.6704 -0.0088 65.3595 -174.5423 -54.1002 -114.3473 5.7508 126.1929 -54.4832 64.8931 -174.9524 125.8572 -114.7665 5.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17336 LenP2D= 52905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00286 0.00415 0.00489 0.00519 0.00541 0.00613 0.00742 0.00764 0.00837 0.00862 0.01400 0.01449 0.01554 0.01564 0.01574 0.02018 0.02047 0.02056 0.02077 0.02083 0.02085 0.02092 0.02099 0.02101 0.02110 0.02112 0.02116 0.02124 0.02127 0.02151 0.02910 0.03550 0.03908 0.04230 0.04399 0.04594 0.04751 0.04881 0.04982 0.05272 0.05393 0.05506 0.05819 0.06015 0.06625 0.07168 0.07171 0.07227 0.07242 0.07869 0.07907 0.07944 0.08045 0.08338 0.08471 0.08906 0.08987 0.09120 0.09165 0.09381 0.11932 0.12234 0.12350 0.12745 0.15195 0.15418 0.15907 0.15934 0.15962 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16037 0.16060 0.16421 0.17520 0.18389 0.18805 0.21187 0.21994 0.22031 0.22631 0.22788 0.23002 0.23622 0.24097 0.24535 0.24991 0.25028 0.25237 0.26491 0.27403 0.27809 0.28338 0.28553 0.28850 0.28941 0.29552 0.30748 0.31918 0.31997 0.32117 0.32358 0.32404 0.32422 0.32460 0.32560 0.32739 0.32756 0.32766 0.32851 0.32975 0.33033 0.33122 0.33183 0.33228 0.33317 0.33700 0.33737 0.33784 0.33818 0.33919 0.33967 0.34286 0.34466 0.34631 0.34890 0.35027 0.35070 0.35081 0.35097 0.35490 0.37988 0.41525 0.41593 0.41611 0.41936 0.44977 0.45057 0.45190 0.45509 0.45628 0.46253 0.46434 0.49536 0.51813 RFO step: Lambda=-1.14824873D-07. 1 2 0.00123186 0.00000096 0.00000075 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 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.82205 1.87252 2.81093 2.80828 2.80915 2.91372 2.08861 2.11144 2.91444 2.08901 2.12452 2.91516 2.12335 2.09009 2.94122 2.08958 2.09466 2.91996 2.09230 2.09271 2.92093 2.09242 2.09265 2.09771 2.09127 2.90974 2.91745 2.67951 2.67091 2.68660 2.67356 2.66330 2.07287 2.65880 2.07018 2.67306 2.06566 2.67500 2.06840 2.68459 2.07388 2.68713 2.07381 2.67670 2.07343 2.67378 2.07302 2.87164 2.87050 2.09181 2.08584 2.09036 2.09027 2.09152 2.08549 1.87239 1.96554 1.95230 1.93539 1.95236 1.88146 1.95480 1.89477 1.91359 1.86350 1.94220 1.90135 1.93197 1.91556 1.90241 1.86892 1.94124 1.94065 1.88772 1.90078 1.92031 1.87189 1.98117 1.87938 1.92266 1.91814 1.89102 1.86834 1.93065 1.89854 1.90930 1.91246 1.93173 1.88017 1.93306 1.90969 1.89625 1.93285 1.91044 1.88043 1.91882 1.90755 1.93071 1.90823 1.93028 1.86737 1.89827 1.84598 1.88405 1.92979 1.96818 1.93256 2.08779 2.12482 2.07021 2.06143 2.16057 2.06117 2.10720 2.08907 2.08679 2.11188 2.07056 2.10074 2.10155 2.07464 2.10698 2.10732 2.10272 2.07314 2.11351 2.08588 2.08377 2.11365 2.08754 2.08199 2.11861 2.08274 2.08183 2.11708 2.08376 2.08234 2.05526 2.10816 2.11972 2.05526 2.10860 2.11931 1.94245 1.94529 1.94502 1.87792 1.86791 1.88167 1.94427 1.94132 1.94623 1.86745 1.88224 1.87879 -1.24499 2.96507 0.89586 -1.36396 2.83742 0.79248 2.72562 0.64381 -1.40113 3.04784 0.93358 -1.11699 -1.03261 3.13632 1.08575 -3.04372 1.11785 -0.93309 1.02940 -1.09223 3.14003 3.10197 -1.05381 0.97797 -1.10728 1.02013 3.05190 0.92249 3.04990 -1.20151 0.99331 -1.10807 3.12562 3.09924 0.99786 -1.05163 -1.14222 3.03959 0.99010 -0.98878 -3.12434 1.11013 1.15593 -0.97963 -3.02835 -3.08017 1.06746 -0.98126 -1.01878 1.00094 -3.10802 -3.12447 -1.10475 1.06948 1.12277 -3.14070 -0.96647 -0.94196 1.15261 -3.07889 1.15108 -3.03753 -0.98584 -3.06108 -0.96650 1.08518 0.94082 -1.15334 3.07799 3.06281 0.96865 -1.08320 -1.14962 3.03941 0.98756 -2.99235 0.17847 1.23873 -1.87363 -0.95568 2.21515 0.88177 -2.25363 2.97920 -0.15620 -1.13127 2.01652 -3.10905 0.04931 0.00423 -3.12060 3.11288 -0.03502 0.00023 3.13552 -3.13257 0.01116 0.00319 -3.13627 3.13343 -0.00671 -0.00197 3.14107 -0.00502 -3.13883 3.11983 -0.01398 -0.00306 -3.14102 3.13636 -0.00160 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-0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00008 -0.00007 -0.00002 -0.00008 0.00006 0.00002 -0.00009 0.00002 0.00007 -0.00004 -0.00012 -0.00005 0.00008 0.00004 0.00011 -0.00013 0.00000 -0.00011 0.00006 0.00008 0.00011 -0.00351 -0.00340 -0.00347 0.00040 0.00049 0.00033 0.00102 0.00111 0.00096 -0.00047 -0.00060 -0.00056 -0.00088 -0.00101 -0.00098 0.00045 0.00062 0.00046 0.00088 0.00105 0.00088 0.00007 -0.00009 0.00018 -0.00014 -0.00030 -0.00003 0.00022 0.00007 0.00034 0.00022 0.00035 0.00021 0.00023 0.00037 0.00022 0.00043 0.00056 0.00042 -0.00032 -0.00029 -0.00039 -0.00053 -0.00051 -0.00060 -0.00032 -0.00030 -0.00039 0.00041 0.00050 0.00031 0.00048 0.00057 0.00037 0.00020 0.00029 0.00010 0.00042 0.00031 0.00035 0.00026 0.00015 0.00019 0.00034 0.00023 0.00027 -0.00034 -0.00016 -0.00020 -0.00032 -0.00013 -0.00018 -0.00024 -0.00006 -0.00010 -0.00156 -0.00134 -0.00155 -0.00132 -0.00139 -0.00117 0.00051 0.00069 0.00055 0.00073 0.00030 0.00047 -0.00006 0.00011 -0.00027 -0.00010 0.00006 0.00001 0.00028 0.00023 -0.00001 -0.00003 -0.00018 -0.00020 0.00005 0.00049 0.00023 0.00067 0.00011 0.00010 -0.00006 -0.00006 -0.00004 0.00000 -0.00001 0.00002 -0.00012 -0.00011 -0.00007 -0.00006 -0.00007 -0.00003 -0.00050 -0.00046 0.00006 -0.00006 0.00006 -0.00006 0.00019 -0.00001 0.00016 -0.00004 -0.00006 0.00007 -0.00006 0.00007 -0.00014 0.00006 -0.00018 0.00002 0.00061 0.00060 0.00062 0.00049 0.00047 0.00050 -0.00161 -0.00161 -0.00155 -0.00181 -0.00182 -0.00175 2.82201 1.87264 2.81109 2.80849 2.80921 2.91369 2.08859 2.11141 2.91438 2.08892 2.12458 2.91508 2.12340 2.09004 2.94103 2.08955 2.09463 2.92007 2.09229 2.09269 2.92103 2.09241 2.09264 2.09771 2.09124 2.90987 2.91732 2.67952 2.67081 2.68659 2.67355 2.66321 2.07287 2.65877 2.07017 2.67305 2.06566 2.67491 2.06837 2.68466 2.07390 2.68711 2.07384 2.67660 2.07347 2.67376 2.07305 2.87163 2.87050 2.09180 2.08583 2.09034 2.09026 2.09148 2.08548 1.87241 1.96548 1.95227 1.93498 1.95211 1.88135 1.95474 1.89487 1.91371 1.86371 1.94208 1.90133 1.93183 1.91573 1.90247 1.86897 1.94104 1.94058 1.88779 1.90079 1.92038 1.87202 1.98098 1.87947 1.92255 1.91807 1.89110 1.86857 1.93059 1.89845 1.90942 1.91243 1.93169 1.88027 1.93308 1.90973 1.89617 1.93280 1.91042 1.88053 1.91895 1.90737 1.93077 1.90818 1.93023 1.86745 1.89825 1.84614 1.88414 1.92963 1.96818 1.93251 2.08788 2.12471 2.07022 2.06150 2.16049 2.06118 2.10717 2.08915 2.08674 2.11184 2.07061 2.10073 2.10155 2.07462 2.10700 2.10730 2.10272 2.07317 2.11356 2.08585 2.08375 2.11371 2.08751 2.08196 2.11867 2.08271 2.08180 2.11717 2.08369 2.08232 2.05518 2.10822 2.11974 2.05517 2.10862 2.11938 1.94241 1.94517 1.94497 1.87800 1.86795 1.88178 1.94415 1.94133 1.94613 1.86751 1.88232 1.87890 -1.24850 2.96167 0.89239 -1.36355 2.83791 0.79281 2.72664 0.64492 -1.40018 3.04737 0.93298 -1.11755 -1.03349 3.13530 1.08477 -3.04327 1.11847 -0.93263 1.03027 -1.09118 3.14091 3.10203 -1.05390 0.97814 -1.10742 1.01984 3.05188 0.92271 3.04997 -1.20118 0.99353 -1.10772 3.12583 3.09947 0.99823 -1.05141 -1.14178 3.04016 0.99052 -0.98910 -3.12463 1.10975 1.15540 -0.98013 -3.02894 -3.08049 1.06716 -0.98165 -1.01837 1.00144 -3.10771 -3.12399 -1.10418 1.06985 1.12298 -3.14040 -0.96637 -0.94154 1.15293 -3.07853 1.15134 -3.03738 -0.98565 -3.06074 -0.96627 1.08546 0.94048 -1.15351 3.07779 3.06249 0.96851 -1.08338 -1.14986 3.03935 0.98746 -2.99391 0.17713 1.23719 -1.87495 -0.95707 2.21398 0.88228 -2.25294 2.97975 -0.15546 -1.13098 2.01699 -3.10910 0.04942 0.00395 -3.12070 3.11294 -0.03501 0.00051 3.13575 -3.13258 0.01113 0.00301 -3.13647 3.13348 -0.00622 -0.00174 -3.14144 -0.00491 -3.13873 3.11977 -0.01405 -0.00310 -3.14102 3.13634 -0.00158 -0.00416 3.13962 -3.13928 0.00450 0.00053 -3.14080 3.14027 -0.00106 0.00128 -3.13054 3.13511 0.00329 0.00179 -3.13334 3.13972 0.00459 0.00322 3.13497 -3.14055 -0.00880 -0.00052 3.13457 3.14082 -0.00728 1.14179 -3.04490 -0.94183 -1.98967 0.10683 2.20990 -0.96210 1.11969 -3.06594 2.18619 -2.01520 0.08236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.005393 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.143292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 10 39 3 4 5 6 25 26 7 27 28 8 29 30 10 31 32 9 33 34 9 35 36 37 38 11 12 13 15 14 16 17 40 18 41 19 42 20 43 21 44 22 45 21 46 22 47 23 24 48 49 50 51 52 53 1.4934 0.9909 1.4875 1.4861 1.4865 1.5419 1.1052 1.1173 1.5423 1.1055 1.1243 1.5426 1.1236 1.106 1.5564 1.1058 1.1084 1.5452 1.1072 1.1074 1.5457 1.1073 1.1074 1.1101 1.1067 1.5398 1.5438 1.4179 1.4134 1.4217 1.4148 1.4094 1.0969 1.407 1.0955 1.4145 1.0931 1.4155 1.0945 1.4206 1.0975 1.422 1.0974 1.4164 1.0972 1.4149 1.097 1.5196 1.519 1.1069 1.1038 1.1062 1.1061 1.1068 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 3 4 2 2 2 6 6 25 2 2 2 7 7 27 2 2 2 8 8 29 3 3 3 10 10 31 4 4 4 9 9 33 5 5 5 9 9 35 7 7 7 8 8 37 1 1 1 6 6 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 21 21 21 48 48 49 22 22 22 51 51 52 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 4 5 5 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 6 11 12 11 12 12 13 15 15 14 16 16 17 40 40 18 41 41 19 42 42 20 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 23 23 20 24 24 48 49 50 49 50 50 51 52 53 52 53 53 107.2801 112.617 111.8587 110.8895 111.8618 107.7995 112.0016 108.5624 109.6407 106.7708 111.2798 108.9393 110.6937 109.7533 108.9999 107.0811 111.225 111.1911 108.1586 108.9068 110.0256 107.2513 113.5124 107.6803 110.1603 109.9015 108.3475 107.0481 110.6179 108.7782 109.3949 109.576 110.6801 107.7258 110.7563 109.4171 108.6473 110.7441 109.4602 107.7405 109.9405 109.2947 110.6213 109.3338 110.5971 106.9921 108.7626 105.767 107.948 110.569 112.7685 110.7277 119.6214 121.7434 118.6146 118.1111 123.7914 118.0966 120.7339 119.6947 119.5645 121.0016 118.6346 120.3637 120.4102 118.868 120.7208 120.7407 120.4771 118.7822 121.0951 119.5121 119.3913 121.1033 119.607 119.2895 121.3876 119.3321 119.2801 121.3 119.3907 119.3093 117.7577 120.7886 121.4511 117.7577 120.8138 121.4274 111.2943 111.457 111.4413 107.597 107.0233 107.8119 111.3986 111.2296 111.511 106.9968 107.8444 107.647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 39 39 39 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 6 6 12 12 1 1 6 6 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 17 19 19 19 18 18 18 20 20 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 6 11 12 6 25 26 6 25 26 7 27 28 7 27 28 8 29 30 8 29 30 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 1 11 12 1 11 12 1 11 12 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 13 15 13 15 13 15 14 16 14 16 14 16 17 40 17 40 19 42 19 42 18 41 18 41 20 43 20 43 21 44 21 44 22 45 22 45 21 46 21 46 22 47 22 47 19 23 19 23 20 24 20 24 17 23 17 23 18 24 18 24 48 49 50 48 49 50 51 52 53 51 52 -71.3324 169.8858 51.3287 -78.1489 162.5721 45.4056 156.1666 36.8876 -80.2789 174.6283 53.49 -63.9987 -59.164 179.6977 62.209 -174.3921 64.0479 -53.4619 58.98 -62.58 179.9102 177.7296 -60.3787 56.0333 -63.4424 58.4492 174.8613 52.8546 174.7463 -68.8417 56.9124 -63.4876 179.085 177.5732 57.1732 -60.2542 -65.4442 174.1558 56.7284 -56.653 -179.0113 63.6058 66.2298 -56.1286 -173.5114 -176.4808 61.1609 -56.222 -58.3718 57.3494 -178.0763 -179.0188 -63.2976 61.2766 64.3302 -179.9487 -55.3744 -53.9704 66.0399 -176.4071 65.9521 -174.0376 -56.4847 -175.3868 -55.3765 62.1765 53.9048 -66.0818 176.3559 175.4859 55.4993 -62.063 -65.8681 174.1453 56.583 -171.4492 10.2256 70.9741 -107.351 -54.7563 126.9185 50.5216 -129.1233 170.6955 -8.9494 -64.8171 115.5379 -178.1353 2.8253 0.2423 -178.7971 178.3547 -2.0066 0.0132 179.6519 -179.4829 0.6396 0.1826 -179.6949 179.5322 -0.3847 -0.1128 -180.0297 -0.2874 -179.8418 178.7533 -0.8011 -0.1754 -179.9672 179.7 -0.0918 -0.2314 179.8936 -179.8634 0.2616 0.0348 -179.9528 179.9531 -0.0345 0.0698 -179.3631 179.6247 0.1918 0.0911 -179.5271 179.8836 0.2653 0.1879 179.6168 -179.9371 -0.5082 -0.0215 179.5943 179.9661 -0.4181 65.3844 -174.4942 -53.9988 -114.0273 6.0941 126.5895 -55.0322 64.2458 -175.5768 125.3637 -115.3583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577571 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5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 -0.0164 -0.8645 0.0920 0.8695 -137.4599 -135.1142 -139.5762 -3.0511 3.1905 1.8367 -0.0764 2.2693 -2.1928 -3.0511 3.1905 1.8367 48.8504 47.9666 -5.7396 33.4231 -26.3923 -11.6973 21.3800 0.7212 2.9141 -4.1911 -8718.0992 -4632.3929 -900.4276 -145.2940 -136.6334 51.7746 -47.3498 -97.7400 -20.5154 -2223.2548 -1644.9605 -887.7851 -0.4981 4.8574 -1.7854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2536676 0.1416818 0.1007569 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= 280 281 283 284 284 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17268 LenP2D= 52590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 284 285 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.882203071976 -984.040520683312 -0.158317611336 -984.342245391749 -0.301724708437 -984.348173105174 -0.005927713425 -984.356793613245 -0.008620508072 -984.357728587998 -0.000934974753 -984.357782705504 -0.000054117506 -984.357790423301 -0.000007717797 -984.358119913792 -0.000329490491 -984.358127186423 -0.000007272631 -984.358125344330 0.000001842093 -984.358127598827 -0.000002254497 -984.358127606344 -0.000000007517 -984.358127606755 -0.000000000411 -984.358127606927 -0.000000000172 -984.358127606981 -0.000000000055 -984.358127607 16 9.799542995769e+02 -6.332472426875e+03 2.346242565955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46340332e-03 -3.40109296e-01 3.61970082e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001508304 0.010699646 -0.019938328 -0.003195219 0.010517309 -0.014223036 -0.001498681 -0.002087282 0.011596730 0.005991032 -0.003037342 0.012710720 0.004745919 -0.004421963 0.011413442 -0.000485661 0.003440907 0.006577272 0.001292033 -0.006408463 -0.000588230 -0.001884974 0.005387892 0.003467698 -0.005448691 -0.002402238 0.001520395 0.000327959 -0.007631623 0.000998911 -0.001882483 -0.005088737 -0.000599481 -0.006517675 0.004441340 0.000985691 -0.000415127 -0.004645751 0.004799775 0.001851092 0.005350980 -0.009295283 -0.002736947 -0.002867729 -0.012269178 -0.006093964 -0.000332378 0.006281084 0.000029458 -0.000769204 0.002808792 0.000772439 0.000738306 -0.001335445 0.000492066 0.001556717 -0.000342652 0.000209008 -0.001311115 0.002425631 0.000312796 0.007872169 -0.000090034 0.004665127 -0.005267357 0.003119129 0.002345078 0.010892677 0.002660566 0.009636114 -0.006411001 0.002762127 -0.002427965 -0.004932780 0.000447583 -0.002765425 -0.001255749 -0.001099916 -0.002593855 0.001854202 -0.000650055 -0.001513445 0.004322997 -0.004395265 -0.000789866 0.000285010 -0.005942789 -0.000253325 -0.002390276 -0.002551429 -0.002028848 0.002407529 -0.002521256 0.001749218 -0.000693043 -0.002461503 0.000881540 0.001612692 -0.000413916 -0.000430777 -0.001337272 -0.002276517 -0.001378676 0.002057174 -0.000643459 0.001529524 -0.000378283 -0.001271700 0.000706232 0.001218269 -0.002483235 -0.001036193 -0.000679070 0.000672854 -0.001030356 -0.011765594 -0.001331168 0.000672676 -0.003389662 0.003064908 -0.000787402 0.000725749 -0.000703395 -0.000019866 -0.001216871 0.001259007 -0.003011508 -0.000529356 0.001756637 0.001411182 0.002308180 0.005748852 0.005139828 -0.000544602 -0.003391316 -0.000180013 0.004991546 -0.003463440 0.001128469 -0.003611841 0.004551971 0.004319582 0.001582755 0.002293680 -0.000835534 0.001492060 -0.004150108 -0.002020632 0.001725090 0.004277690 0.001945466 -0.002455440 -0.003630783 0.004423444 0.002000194 0.000166588 -0.001805868 -0.001619369 0.003695185 0.019938328 0.004471146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.367536359345 -984.367556670805 -0.000020311459 -984.367556409199 0.000000261606 -984.367556836254 -0.000000427055 -984.367556852560 -0.000000016306 -984.367556859649 -0.000000007090 -984.367556860061 -0.000000000412 -984.367556860098 -0.000000000037 -984.367556860071 0.000000000027 -984.367556860 9 9.791072647208e+02 -6.294221974949e+03 2.327574937783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756398 -13.975082 -9.964850 -9.914173 -9.909340 -9.906490 -9.906482 -9.905084 -9.902947 -9.902849 -9.902435 -9.901251 -9.899876 -9.898889 -9.894994 -9.894062 -9.892981 -9.891888 -9.889474 -9.889467 -9.886555 -9.883778 -9.882925 -9.881720 -0.925619 -0.827926 -0.779002 -0.769131 -0.726100 -0.710142 -0.692888 -0.675332 -0.669240 -0.667422 -0.662649 -0.633775 -0.613280 -0.586330 -0.559313 -0.549891 -0.543901 -0.539465 -0.519418 -0.518321 -0.497907 -0.480734 -0.460623 -0.442396 -0.432641 -0.420591 -0.411800 -0.405959 -0.396610 -0.394057 -0.391810 -0.388349 -0.378996 -0.372605 -0.372025 -0.368276 -0.366484 -0.364647 -0.360557 -0.359396 -0.344305 -0.340614 -0.335611 -0.331182 -0.326584 -0.313659 -0.313281 -0.307864 -0.300186 -0.296757 -0.292675 -0.291111 -0.287302 -0.282514 -0.273006 -0.265904 -0.262247 -0.259140 -0.231958 -0.222304 -0.214281 -0.208147 -0.199056 -0.151770 -0.039596 -0.035376 -0.027385 -0.023299 0.051136 0.081917 0.086594 0.091065 0.095884 0.098934 0.102976 0.104421 0.104887 0.109047 0.110829 0.114791 0.123581 0.131610 0.134180 0.136346 0.140783 0.145315 0.147876 0.154600 0.156010 0.159479 0.161860 0.162874 0.168650 0.171802 0.175404 0.178908 0.180729 0.181805 0.185946 0.191865 0.193456 0.195885 0.199514 0.204389 0.208162 0.209492 0.211929 0.216428 0.220782 0.224408 0.231103 0.237484 0.239818 0.243181 0.248585 0.251545 0.256474 0.258317 0.267268 0.270224 0.271652 0.280190 0.287807 0.299206 0.302984 0.307521 0.318665 0.320441 0.322925 0.332682 0.338426 0.340500 0.345300 0.351796 0.353683 0.358370 0.360957 0.363263 0.365927 0.372809 0.376722 0.380881 0.383088 0.388236 0.390947 0.394209 0.399461 0.407276 0.410430 0.417788 0.422148 0.428275 0.430444 0.437224 0.441161 0.443555 0.447971 0.450400 0.455001 0.462920 0.474619 0.479079 0.484402 0.489897 0.498231 0.500952 0.510168 0.512243 0.529741 0.535302 0.542315 0.559834 0.563031 0.577074 0.589929 0.597608 0.619202 0.621646 0.637939 0.640305 0.648089 0.662630 0.668389 0.679160 0.685577 0.728546 0.739102 0.760561 0.766735 0.781524 0.801526 0.806200 0.831160 0.842238 0.851355 0.864870 0.878029 0.891874 0.901607 0.904480 0.920176 0.943031 0.953050 0.956802 0.959702 0.972485 0.980514 0.981871 0.986276 1.002170 1.017319 1.020113 1.034260 1.043374 1.048442 1.054383 1.063940 1.068726 1.071626 1.081514 1.092083 1.100334 1.110724 1.122785 1.127317 1.137860 1.145853 1.155681 1.160029 1.176884 1.183511 1.207875 1.222614 1.237076 1.265843 1.273523 1.283227 1.307519 1.309806 1.333925 1.357180 1.377311 1.414066 1.445434 1.472080 1.476345 1.507272 1.544683 1.631053 1.801216 22.321828 22.397077 22.501913 22.556962 22.573027 22.583277 22.592855 22.595720 22.597804 22.618152 22.631052 22.645015 22.670436 22.677096 22.679486 22.681777 22.698308 22.723377 22.735627 22.744409 22.796393 22.807831 31.578294 41.572765 29.117425 22.049060 15.959230 15.956421 15.953874 15.956522 15.958238 15.958383 15.954084 15.954172 15.957327 15.954653 15.954560 15.954100 15.954098 15.954749 15.954899 15.956074 15.955423 15.954354 15.956143 15.958622 15.957675 15.957708 2.473437 1.687109 1.514136 1.487937 1.520501 1.435923 1.526109 1.500775 1.536313 1.489817 1.603050 1.485798 1.505751 1.550262 1.524978 1.406942 1.446799 1.441027 1.476407 1.437722 1.422175 1.184735 1.201988 1.258232 1.117289 1.230266 1.284790 1.105563 1.306200 1.349210 1.109689 1.216762 1.231246 1.189966 0.978483 1.179564 1.062115 1.070424 1.186311 1.196183 1.297439 1.239078 1.367151 1.208858 1.199132 1.164400 1.368184 1.401712 1.246078 1.328477 1.192972 1.271665 1.327927 1.354474 1.175459 1.784453 1.394231 1.418910 1.705502 1.186757 1.188073 1.630230 1.293657 1.679033 1.460892 1.387811 1.377450 1.473241 1.458767 1.628757 1.125480 1.283492 1.331144 1.247598 1.257052 1.089410 1.210312 1.166617 1.119334 1.157000 1.401214 1.102525 1.313586 1.130480 1.246451 1.201621 1.381509 1.141062 1.314572 1.167837 1.215065 1.118188 1.182679 1.259604 1.440003 1.463735 1.260898 1.022811 0.921622 1.192658 1.237663 1.127815 1.166703 1.296356 1.171790 1.399551 1.154941 1.690861 1.278327 1.543229 1.333670 1.416092 1.420289 1.432764 1.353107 1.437308 1.546197 1.621381 1.333583 1.312476 1.132344 1.403750 1.320705 1.457404 1.417076 1.399093 1.510879 1.592474 1.541183 1.653338 1.572273 1.569335 1.901221 1.700125 1.682231 1.592054 1.495265 1.840156 1.786718 1.621693 1.777050 1.634547 1.851526 1.920519 1.858344 2.086920 1.909556 1.979544 1.787507 2.012304 1.941508 2.052825 2.052068 2.103874 2.225108 1.950178 2.002109 1.679249 1.713292 1.974474 1.814005 2.278887 2.141262 2.029533 2.151654 2.148185 1.973221 2.245717 2.100358 2.171273 2.251618 1.971672 2.028280 2.001260 1.884316 2.383464 2.095152 2.406820 3.150444 3.032871 2.964126 2.013504 2.486516 2.067720 2.012399 2.152616 2.205242 2.185230 2.333001 2.072138 2.337867 2.383776 2.411868 2.730292 2.858870 2.765954 2.649421 2.955367 3.047030 2.920011 2.812642 2.926840 2.959036 2.908039 2.921339 2.968548 2.912619 2.963771 2.945107 3.021792 3.023452 3.037371 2.799303 2.833666 2.918693 2.907780 2.614261 2.683713 2.732584 2.823167 2.716798 2.667092 2.644677 2.798154 2.777227 2.716608 2.744667 2.662867 2.769253 2.727528 2.603642 2.711943 2.768629 2.695626 2.642421 2.611079 2.594471 2.806616 2.787895 2.773741 3.053215 2.853479 2.904173 2.936238 2.937074 2.924663 2.962769 3.410781 3.800248 5.141026 57.409595 57.407433 57.411305 57.416707 57.411765 57.408517 57.408605 57.412388 57.407406 57.401541 57.402323 57.395415 57.390433 57.383513 57.380679 57.382849 57.393636 57.397847 57.398459 57.393973 57.379355 57.386316 80.071694 105.844665 9.791072647208D+02 PT6745.600S 2017-11-29T23:10:43.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13227 0.85947 0.93657 0.93130 1.34603 1.10041 1.01879 0.53270 0.32012 0.30408 1.15952 0.83071 0.83680 0.79882 0.90053 0.92387 1.14846 0.07706 0.07466 0.33132 1.17433 0.81409 0.72683 0.66713 0.80512 0.90317 0.92122 0.01941 0.12853 0.20970 1.17435 0.81418 0.73161 0.62813 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13236 0.85940 0.94300 0.93638 1.35223 1.07699 1.00323 0.54395 0.30390 0.31776 1.15942 0.83083 0.82939 0.77592 0.90541 0.92030 1.17815 0.06334 0.05722 0.35326 1.17432 0.81410 0.72711 0.66410 0.80565 0.90846 0.91939 0.01776 0.12953 0.20430 1.17435 0.81419 0.73106 0.62845 0.90350 0.84358 0.87823 0.11302 0.10468 0.16514 1.17435 0.81420 0.73197 0.62462 0.84795 0.85498 0.91958 0.07881 0.13020 0.18840 1.17429 0.81406 0.72268 0.65513 0.85275 0.89770 0.91380 0.07173 0.18039 0.20866 1.17429 0.81423 0.72388 0.62388 0.86180 0.88622 0.91072 0.06554 0.15323 0.18460 1.17429 0.81422 0.72375 0.62343 0.87945 0.88176 0.89716 0.10107 0.12182 0.17543 1.17431 0.81428 0.72430 0.61259 0.88437 0.86379 0.90453 0.15926 0.08123 0.17891 1.17448 0.81364 0.73207 0.63127 0.89954 0.90337 0.70149 0.01836 0.09852 0.00197 1.17438 0.81390 0.75015 0.44625 0.78539 0.88737 0.91605 0.20767 -0.16182 -0.20098 1.17439 0.81382 0.74743 0.45499 0.89248 0.84158 0.85133 -0.15195 -0.02092 0.02323 1.17437 0.81398 0.75011 0.54684 0.77121 0.93083 0.91622 0.22988 0.10325 0.14862 1.17438 0.81396 0.75187 0.55264 0.90259 0.85770 0.85158 0.02568 0.20262 0.23504 1.17438 0.81400 0.75080 0.56107 0.76039 0.91125 0.94459 0.23375 0.01872 0.23355 1.17437 0.81398 0.74867 0.57256 0.92908 0.84419 0.84521 0.15047 0.15033 0.19862 1.17438 0.81403 0.74911 0.56445 0.77619 0.91533 0.92234 0.25095 0.03556 0.16887 1.17438 0.81402 0.74905 0.56649 0.92336 0.84636 0.84433 0.18090 0.11112 0.15103 1.17440 0.81403 0.75001 0.55619 0.77227 0.92537 0.91156 0.25222 0.16936 0.09323 1.17439 0.81401 0.74931 0.55987 0.90347 0.85691 0.85072 0.07202 0.23910 0.21862 1.17443 0.81405 0.75738 0.39718 0.76307 0.89719 0.90920 0.19016 -0.14110 -0.20111 1.17443 0.81403 0.75833 0.39870 0.89628 0.83591 0.83526 -0.11335 -0.01927 -0.02116 1.17420 0.81432 0.72336 0.73058 0.92271 0.87642 0.93024 0.23014 0.16050 0.24947 1.17420 0.81432 0.72331 0.73073 0.89614 0.90961 0.92482 0.18505 0.21528 0.23683 0.51536 0.25513 0.51014 0.28928 0.51953 0.28013 0.50984 0.32128 0.51053 0.32666 0.51759 0.26799 0.51235 0.26958 0.51522 0.27526 0.51223 0.28411 0.51409 0.29728 0.51402 0.29597 0.51220 0.28543 0.51308 0.29868 0.51575 0.27284 0.48745 0.17090 0.51633 0.24591 0.51347 0.22197 0.51214 0.20284 0.51895 0.23009 0.51644 0.25778 0.51605 0.25586 0.51692 0.25708 0.51684 0.25505 0.50772 0.26183 0.51135 0.26537 0.50850 0.26497 0.50810 0.26326 0.50738 0.26021 0.51143 0.26437 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469204 -0.073224 -0.364707 -0.356201 -0.365070 -0.491183 -0.398389 -0.392390 -0.397574 0.025296 0.381621 0.373613 -0.385320 -0.368067 -0.402488 -0.427474 -0.371206 -0.361052 -0.418637 -0.438416 0.439541 0.440832 -0.811927 -0.810283 0.229510 0.200576 0.200337 0.168885 0.162807 0.214420 0.218075 0.209520 0.203658 0.188633 0.190007 0.202369 0.188240 0.211411 0.341652 0.237764 0.264560 0.285022 0.250962 0.225777 0.228097 0.226007 0.228107 0.230452 0.223280 0.226526 0.228639 0.232411 0.224206 0.00000 1.74728001e-01 -3.78777822e-01 1.63971837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4441 -0.9628 0.4168 1.1392 -136.3016 -132.7894 -142.7284 -3.1578 3.0985 1.0323 0.9716 4.4837 -5.4553 -3.1578 3.0985 1.0323 65.1657 46.3739 -0.8843 34.2230 -26.1590 -7.2321 17.7347 4.2916 8.7316 -5.0342 -8837.9909 -4707.3593 -881.6234 -82.6467 -102.3012 115.7747 -28.0777 -71.6612 24.1036 -2278.2488 -1687.9631 -902.3130 0.1314 27.9150 33.3177 0 -984.3675569 3.227E-9 2.218E-5 0.7223335,3.3335547,-4.0558883,-2.3477563,2.3036596,0.7674774 C01[X(C22H29N1O1)] 0.174728 -0.3787778 0.1639718 @ -0.000053030 0.000024964 0.000045886 0.000025659 0.000019191 0.000043922 0.000034006 0.000011404 -0.000025468 -0.000004019 -0.000040850 0.000029415 0.000011672 -0.000004761 0.000022130 0.000000494 -0.000034837 0.000027943 0.000016409 -0.000051027 -0.000017976 -0.000007292 0.000037402 0.000022399 -0.000045389 -0.000004043 0.000001786 -0.000024544 -0.000034140 -0.000039573 0.000059115 0.000057701 0.000042186 0.000004789 0.000024089 -0.000004455 -0.000018576 0.000024875 -0.000002240 -0.000008235 -0.000009551 0.000014913 -0.000004867 -0.000013291 0.000012795 0.000020414 -0.000002704 0.000033251 -0.000009807 -0.000054195 -0.000028018 -0.000034978 -0.000016884 0.000038490 0.000014823 -0.000022219 0.000053164 -0.000031357 0.000036596 -0.000053492 0.000002630 0.000015682 -0.000041827 0.000019612 0.000008674 -0.000014716 0.000002250 0.000047877 0.000005101 0.000048558 -0.000024384 0.000028672 0.000001951 0.000003967 0.000014601 -0.000011659 0.000000101 -0.000009731 -0.000014063 0.000020227 -0.000004193 -0.000009852 0.000009264 -0.000028573 -0.000016491 0.000004785 -0.000029648 -0.000005759 -0.000001188 -0.000010560 0.000006199 0.000015867 -0.000008680 0.000014470 0.000015532 -0.000013453 -0.000001304 0.000017013 0.000001500 -0.000002549 0.000018302 0.000005694 0.000007227 -0.000005572 -0.000009421 0.000008076 -0.000001534 -0.000007107 0.000017721 -0.000001870 0.000005870 0.000014804 0.000013856 0.000005685 0.000023098 -0.000047065 -0.000024139 0.000001728 0.000013494 -0.000002714 0.000000244 -0.000015566 -0.000002439 -0.000002710 -0.000001712 0.000004117 0.000006751 -0.000016855 -0.000024028 -0.000000510 0.000000322 -0.000006655 -0.000003953 -0.000001457 -0.000004921 0.000005381 -0.000003445 -0.000006711 -0.000004922 0.000002509 0.000006591 -0.000012343 -0.000012326 -0.000013049 0.000000584 -0.000023982 -0.000001398 0.000016016 -0.000016336 -0.000016325 -0.000025582 0.000003662 0.000009281 -0.000019792 -0.000007535 -0.000021734 -0.000011098 0.000021970 -0.000002149 294.2414999999998 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000217944 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6997.inp" -scrdir="/scratch/" chk=000217944-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217944 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000332 0.000061 0.086567 0.023825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.228019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.1722714024 298 692 298 88 88 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 53 53 53 1.00e+00 60 F C22H29NO 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,9,7,8,17,19,18,20,13,15,14,16,6,4,5,3,21,22,11,12,10,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53ONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s1s6;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2536676 0.1416818 0.1007569 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= 20503 NPrTT= 102969 LenC2= 17268 LenP2D= 52590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 285 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.914048371866 -984.059069036860 -0.145020664994 -984.346170181824 -0.287101144964 -984.355615495108 -0.009445313284 -984.365986180171 -0.010370685063 -984.367178406717 -0.001192226546 -984.367251276047 -0.000072869330 -984.367260228623 -0.000008952576 -984.367496638441 -0.000236409818 -984.367503565856 -0.000006927415 -984.367501536610 0.000002029246 -984.367504003338 -0.000002466729 -984.367504052158 -0.000000048820 -984.367504052526 -0.000000000368 -984.367504052648 -0.000000000122 -984.367504052715 -0.000000000067 -984.367504053 16 9.791075317868e+02 -6.294222497845e+03 2.327575190603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.82D+02 7.58D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 8.07D+01 1.58D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.00D-01 4.37D-02. 159 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 6.19D-05 8.28D-04. 83 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.14D-08 8.66D-06. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.42D-13 4.33D-08. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.35D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 726 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.101 16.189 273.597 5.455 11.270 200.327 385.178 21.710 451.769 14.401 47.564 414.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9492S 2017-11-29T23:50:29.000+01:00 -18.75640 -13.97506 -9.96485 -9.91417 -9.90934 -9.90649 -9.90647 -9.90507 -9.90295 -9.90284 -9.90243 -9.90125 -9.89987 -9.89889 -9.89500 -9.89406 -9.89298 -9.89189 -9.88947 -9.88947 -9.88656 -9.88378 -9.88292 -9.88172 -0.92562 -0.82792 -0.77900 -0.76913 -0.72610 -0.71014 -0.69289 -0.67533 -0.66924 -0.66742 -0.66265 -0.63377 -0.61328 -0.58633 -0.55931 -0.54989 -0.54390 -0.53946 -0.51942 -0.51832 -0.49791 -0.48073 -0.46062 -0.44240 -0.43263 -0.42059 -0.41180 -0.40596 -0.39661 -0.39406 -0.39181 -0.38835 -0.37900 -0.37261 -0.37202 -0.36828 -0.36648 -0.36465 -0.36056 -0.35939 -0.34430 -0.34062 -0.33561 -0.33118 -0.32658 -0.31366 -0.31328 -0.30786 -0.30019 -0.29676 -0.29268 -0.29111 -0.28730 -0.28251 -0.27301 -0.26591 -0.26225 -0.25914 -0.23196 -0.22230 -0.21428 -0.20815 -0.19906 -0.15176 -0.03960 -0.03537 -0.02739 -0.02330 0.05113 0.08192 0.08660 0.09108 0.09589 0.09894 0.10298 0.10442 0.10489 0.10905 0.11083 0.11479 0.12358 0.13162 0.13418 0.13635 0.14079 0.14532 0.14788 0.15460 0.15601 0.15948 0.16186 0.16288 0.16865 0.17180 0.17540 0.17891 0.18073 0.18180 0.18595 0.19187 0.19345 0.19589 0.19951 0.20439 0.20816 0.20949 0.21194 0.21643 0.22078 0.22441 0.23111 0.23748 0.23982 0.24318 0.24858 0.25154 0.25648 0.25832 0.26727 0.27022 0.27165 0.28019 0.28780 0.29921 0.30298 0.30753 0.31866 0.32043 0.32293 0.33268 0.33843 0.34050 0.34531 0.35180 0.35369 0.35837 0.36096 0.36327 0.36594 0.37281 0.37672 0.38088 0.38309 0.38824 0.39095 0.39421 0.39947 0.40726 0.41043 0.41779 0.42215 0.42829 0.43045 0.43723 0.44117 0.44355 0.44798 0.45040 0.45501 0.46293 0.47462 0.47908 0.48440 0.48990 0.49823 0.50095 0.51018 0.51224 0.52975 0.53530 0.54231 0.55984 0.56303 0.57708 0.58994 0.59761 0.61920 0.62165 0.63794 0.64031 0.64809 0.66264 0.66840 0.67915 0.68558 0.72854 0.73911 0.76057 0.76674 0.78152 0.80154 0.80619 0.83117 0.84224 0.85137 0.86488 0.87805 0.89187 0.90161 0.90448 0.92017 0.94303 0.95305 0.95680 0.95970 0.97249 0.98052 0.98187 0.98628 1.00218 1.01732 1.02012 1.03426 1.04339 1.04845 1.05439 1.06394 1.06873 1.07162 1.08152 1.09209 1.10033 1.11073 1.12279 1.12732 1.13786 1.14585 1.15568 1.16004 1.17689 1.18351 1.20788 1.22261 1.23707 1.26584 1.27352 1.28322 1.30752 1.30981 1.33392 1.35718 1.37731 1.41406 1.44543 1.47208 1.47634 1.50727 1.54469 1.63107 1.80122 22.32183 22.39708 22.50192 22.55696 22.57303 22.58328 22.59285 22.59572 22.59781 22.61815 22.63105 22.64501 22.67044 22.67710 22.67949 22.68178 22.69831 22.72338 22.73563 22.74441 22.79640 22.80783 31.57831 41.57276 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469152 -0.073086 -0.364688 -0.356107 -0.365155 -0.491115 -0.398445 -0.392252 -0.397710 0.025059 0.381761 0.373697 -0.385388 -0.368113 -0.402575 -0.427434 -0.371220 -0.361037 -0.418640 -0.438412 0.439570 0.440862 -0.811918 -0.810284 0.229505 0.200562 0.200318 0.168845 0.162781 0.214412 0.218045 0.209498 0.203657 0.188647 0.189995 0.202333 0.188267 0.211436 0.341658 0.237790 0.264568 0.285070 0.250952 0.225766 0.228085 0.226008 0.228096 0.230450 0.223276 0.226524 0.228633 0.232398 0.224206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.127494 -0.073086 0.065378 0.013056 0.012039 -0.063572 -0.006140 0.000076 0.001993 0.025059 0.381761 0.373697 -0.147598 -0.103545 -0.117506 -0.176482 -0.145454 -0.132953 -0.192632 -0.210316 0.439570 0.440862 -0.131668 -0.125047 0.00000 -1.93161125e-01 -3.71651600e-01 -1.59705492e-01 2.62100807e+02 1.61885006e+01 2.73597221e+02 5.45494898e+00 1.12696417e+01 2.00326683e+02 -13.4260 -3.5839 -0.0007 -0.0006 -0.0005 4.9612 11.3937 21.1270 24.0992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5013 21.1135 23.4583 33.7178 34.2786 38.4439 41.7359 45.7355 88.3087 109.5035 136.4632 149.1951 173.6716 196.7919 210.4306 233.4768 242.0031 268.2992 285.6515 302.7553 311.9040 322.6775 344.0135 358.9649 370.0499 382.0162 404.9263 406.0943 408.1531 434.2927 448.9110 457.1479 499.6092 539.4791 549.8367 565.1046 589.0491 636.4594 637.2342 663.3990 726.3054 737.5777 755.3842 777.1310 792.4150 797.6585 803.9562 819.5046 832.7390 850.7310 851.9119 854.1523 858.1354 879.3742 908.2728 917.1256 957.4463 958.7673 960.8327 979.3714 982.9022 985.4121 985.7440 994.9264 1014.0576 1014.7730 1039.7076 1047.4838 1047.6072 1049.6671 1060.3012 1081.2225 1091.0171 1107.5587 1121.7032 1123.9429 1131.0507 1148.2028 1152.4835 1154.4637 1176.1761 1193.3097 1194.6601 1203.5604 1222.1491 1224.7597 1247.3457 1259.5950 1264.1219 1278.9544 1286.9165 1304.3493 1307.7196 1312.3675 1329.4520 1335.4618 1340.8550 1345.5596 1350.3831 1366.0434 1368.4175 1373.1060 1393.2520 1396.3301 1396.9225 1402.6881 1405.3132 1449.4492 1454.6995 1459.4787 1462.3106 1465.6584 1469.2171 1470.8265 1473.4661 1473.8226 1474.8955 1483.8469 1503.3225 1505.7254 1580.7456 1583.0149 1622.1710 1624.6112 2810.9409 2823.5662 2891.5199 2965.5994 2974.0488 2975.3577 2979.3980 2983.4642 2984.2818 3021.6363 3027.7333 3031.3408 3033.9996 3043.8869 3051.9919 3053.1390 3053.2675 3053.7577 3081.1957 3083.3559 3111.0630 3116.8457 3120.3796 3120.9461 3135.6994 3149.3565 3156.2252 3174.8806 3562.5557 1.0565 1.0810 3.1883 3.3559 3.6737 3.6298 3.4731 3.8102 3.7066 3.4502 3.4916 4.0306 3.3517 3.7753 3.0539 2.0839 2.6290 1.9577 2.8165 1.8346 2.5118 3.0033 2.9356 3.5425 2.5916 2.1888 2.8535 2.8810 3.0321 3.1321 2.8964 3.3193 2.7176 4.3935 2.0434 3.1213 3.8143 6.8756 6.9602 3.6288 3.2835 2.9797 3.3590 2.4639 2.3813 2.9709 1.4723 1.6102 1.5699 2.5215 1.2692 1.4956 1.2632 2.5403 2.3723 3.3990 1.3081 1.3495 1.3750 1.3782 1.4515 1.3786 1.4242 2.5466 3.0176 2.8536 2.1841 1.5532 1.5561 2.1551 3.3062 2.1374 1.7224 2.2527 2.4683 1.3393 1.4207 1.3689 1.9622 2.0931 1.2700 1.3766 1.1792 2.2239 2.9309 2.6332 1.7170 1.3169 1.1868 1.3610 1.3699 1.2746 1.3250 1.3101 1.2902 1.5850 1.4731 1.5117 1.4982 2.8454 2.7905 2.3299 1.4391 1.2448 1.2514 3.1127 3.2591 1.0919 1.0850 1.0875 1.0924 1.0848 1.0464 1.0470 1.0921 1.1013 1.0986 1.0950 2.5753 2.6323 5.9597 6.2832 6.3067 6.3572 1.0717 1.0699 1.0689 1.0619 1.0373 1.0372 1.0613 1.0615 1.0613 1.0879 1.0905 1.0896 1.0915 1.1034 1.0974 1.1029 1.0974 1.0999 1.0988 1.0987 1.0868 1.0886 1.0888 1.0900 1.0963 1.0945 1.0944 1.0935 1.0658 0.0001 0.0003 0.0010 0.0022 0.0025 0.0032 0.0036 0.0047 0.0170 0.0244 0.0383 0.0529 0.0596 0.0861 0.0797 0.0669 0.0907 0.0830 0.1354 0.0991 0.1440 0.1842 0.2047 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