Gaussian 09 GINC-KIMIK2123 CBGUSER 000044686 EM64L-G09RevD.01 11-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 310.2408999999998 0 1 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7636.inp" -scrdir="/scratch/" chk=000044686.chk nprocshared=8 mem=31GB #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 000044686 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 12 13 9 6 10 11 5 7 8 9 6 26 27 28 29 15 17 16 18 14 12 30 31 13 32 33 34 35 36 37 19 38 39 20 40 21 41 22 42 23 43 44 45 46 24 47 25 48 24 49 25 50 51 52 1.428 1.4282 1.2339 1.4614 1.4696 1.4695 1.5712 1.5571 1.5593 1.5732 1.5379 1.0885 1.1007 1.0935 1.0925 1.3634 1.3632 1.3623 1.3623 1.5291 1.526 1.092 1.0975 1.5261 1.0978 1.0959 1.097 1.0948 1.0947 1.0969 1.5202 1.0924 1.0911 1.3948 1.0834 1.3948 1.0841 1.3948 1.0839 1.395 1.0807 1.095 1.0951 1.0945 1.3949 1.0861 1.3947 1.0861 1.3949 1.0861 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 10 5 5 5 7 7 8 4 4 4 6 6 26 3 3 3 5 5 28 4 4 15 4 4 16 2 2 4 3 3 3 12 12 30 3 3 3 13 13 32 1 1 1 10 10 34 1 1 1 11 11 36 9 9 9 19 19 38 7 7 20 8 8 21 7 7 22 8 8 23 14 14 14 44 44 45 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 6 26 27 26 27 27 5 28 29 28 29 29 15 17 17 16 18 18 4 14 14 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 110.818 110.7954 110.797 110.0372 106.3816 112.7209 109.9695 110.3034 113.564 104.0538 115.9166 107.8268 109.2894 109.557 107.1012 106.7948 110.0318 106.3275 111.2565 109.353 112.3643 107.2744 117.6068 117.6248 124.7685 117.5204 117.5331 124.9465 121.9647 119.961 117.862 109.8244 112.958 110.6327 104.731 109.7292 108.7833 109.8469 110.2849 110.3828 109.3363 108.8854 108.0653 110.3747 109.4717 107.6177 111.7151 109.9553 107.5811 110.388 107.6827 109.5027 109.9043 111.6419 107.6013 112.5143 109.6987 109.8208 106.0213 109.1481 109.5462 117.6191 124.6913 117.6372 117.5247 123.6466 118.8259 117.6143 123.8565 118.5234 117.5226 126.2133 116.2616 111.0431 110.9765 110.4401 107.821 108.0951 108.3534 119.9935 120.0314 119.9722 120.0068 120.0097 119.9833 120.0014 120.0134 119.9848 119.9964 120.0688 119.9346 120.0033 119.9956 120.0009 120.003 120.0022 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 26 26 26 27 27 27 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 2 2 2 4 4 4 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 9 9 9 38 38 38 39 39 39 7 7 40 40 8 8 41 41 7 7 42 42 8 8 43 43 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 34 35 11 36 37 5 28 29 5 28 29 12 30 31 12 30 31 13 32 33 13 32 33 6 26 27 6 26 27 6 26 27 15 17 15 17 15 17 16 18 16 18 16 18 2 14 2 14 2 14 3 28 29 3 28 29 3 28 29 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 19 38 39 19 38 39 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 44 45 46 44 45 46 44 45 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 59.7735 -63.5892 179.7682 -59.7301 -179.7103 63.5705 59.347 177.6644 -65.8501 -178.2215 -59.9042 56.5814 179.5202 -63.9756 58.2433 56.6474 173.1516 -64.6295 -179.4827 -58.9049 60.4369 -56.6109 63.967 -176.6912 -60.7033 176.1208 60.3916 178.286 55.1101 -60.6191 62.675 -60.5009 -176.2302 -92.5493 87.4245 29.9995 -150.0267 146.3485 -33.6777 178.7445 -1.2744 59.9975 -120.0214 -62.1449 117.8362 -154.3237 30.9761 -35.2552 150.0446 84.7062 -89.994 178.8495 62.4128 -56.5894 -58.8858 -175.3225 65.6753 56.589 -59.8478 -178.8499 179.9936 2.6938 0.0219 -177.2779 -179.9896 -0.8847 -0.0178 179.087 179.99 -0.635 0.0104 179.3854 -179.9849 0.6193 -0.0053 -179.4011 -24.4429 -142.201 97.349 150.3677 32.6095 -87.8404 -58.0269 64.023 -176.6037 -179.5945 -57.5446 61.8287 63.7909 -174.1592 -54.7859 57.9441 176.5774 -64.1046 -63.2056 55.4277 174.7457 178.9301 -62.4366 56.8815 63.263 -56.6502 -176.8339 -176.826 63.2607 -56.9229 -58.91 -178.8233 60.9931 -0.0142 -179.397 177.4797 -1.9031 -0.0149 179.8424 -179.4211 0.4363 0.0062 179.7577 -179.1477 0.6037 0.0047 -179.856 179.4612 -0.3995 0.0041 -179.8002 179.3872 -0.4171 0.015 179.9255 -179.8424 0.0681 0.0 179.8043 -179.7515 0.0528 -0.0098 -179.9203 179.8511 -0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18346 LenP2D= 56940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.39D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00260 0.00332 0.00442 0.00487 0.00713 0.00760 0.00777 0.01000 0.01153 0.01375 0.01684 0.01786 0.02150 0.02153 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02211 0.02244 0.02246 0.02332 0.02357 0.02416 0.02439 0.02493 0.02563 0.02956 0.03299 0.03805 0.03875 0.04524 0.04738 0.04896 0.05010 0.05190 0.05319 0.05503 0.05562 0.05592 0.05635 0.05670 0.05783 0.06319 0.06329 0.06510 0.08460 0.08663 0.08953 0.08980 0.09045 0.09308 0.09426 0.09646 0.10871 0.11571 0.11641 0.12307 0.12618 0.12878 0.13318 0.14792 0.15313 0.15850 0.15964 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16034 0.16095 0.16339 0.16960 0.18085 0.19309 0.21264 0.21866 0.21959 0.21997 0.22006 0.22011 0.22343 0.23147 0.23554 0.23672 0.24954 0.25799 0.26026 0.26513 0.26865 0.28022 0.28438 0.29268 0.29546 0.29840 0.30469 0.31794 0.33518 0.33760 0.33880 0.33956 0.34017 0.34048 0.34141 0.34221 0.34247 0.34274 0.34287 0.34310 0.34380 0.34431 0.34482 0.34575 0.34604 0.35004 0.35083 0.35260 0.35260 0.35265 0.35267 0.35270 0.35336 0.35463 0.35511 0.35630 0.36317 0.37704 0.38411 0.40130 0.41194 0.42579 0.42649 0.43651 0.44941 0.46279 0.46467 0.46531 0.46852 0.50643 0.51558 0.52098 0.53414 0.88727 RFO step: Lambda=-6.01042979D-08. 1 2 0.00108192 0.00000062 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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2.91811 2.08824 2.08901 2.08694 2.11988 2.68317 2.68156 2.68659 2.67787 2.89883 2.90585 2.09022 2.11771 2.90510 2.11533 2.09041 2.10061 2.08374 2.08341 2.10024 2.90866 2.09279 2.09784 2.66783 2.07140 2.66381 2.07134 2.67065 2.06457 2.67392 2.06758 2.08412 2.08591 2.08758 2.67119 2.07119 2.67473 2.07064 2.67020 2.07121 2.66838 2.07119 2.07091 2.07055 1.91088 1.97504 1.96729 1.91742 1.88743 1.94815 1.93541 1.92328 1.98429 1.78514 1.99405 1.91533 1.89766 1.91016 1.88139 1.86023 1.94841 1.88591 1.94364 1.90100 1.92670 1.85485 2.07136 2.14565 2.06160 2.06422 2.15195 2.06696 2.12723 2.10286 2.05015 1.92296 1.91544 1.93848 1.90011 1.90360 1.88242 1.91859 1.94784 1.89976 1.90082 1.91067 1.88564 1.94095 1.91508 1.84129 1.90964 1.94084 1.91508 1.93981 1.84165 1.91398 1.94128 1.91075 1.91534 1.97332 1.89722 1.88658 1.93477 1.91910 1.84798 2.11589 2.08418 2.08308 2.11048 2.07859 2.09411 2.10750 2.09669 2.07866 2.10686 2.10396 2.07227 1.93744 1.93391 1.92864 1.87031 1.89842 1.89346 2.09685 2.08931 2.09702 2.09843 2.08873 2.09603 2.10457 2.08423 2.09438 2.10099 2.08707 2.09513 2.07991 2.10163 2.10164 2.08265 2.10059 2.09995 1.00875 -1.10646 3.11492 -1.01420 -3.12050 1.10091 1.36599 -2.82721 -0.79635 -2.72806 -0.63807 1.39279 -3.06561 -0.97355 1.10631 1.00188 3.09393 -1.10939 3.05782 -1.11438 0.96520 -1.00532 1.10567 -3.09794 -1.02746 3.10310 1.07465 3.13732 0.98469 -1.04375 1.15917 -0.99346 -3.02190 -1.42932 1.60763 0.70440 -2.54183 2.69644 -0.54979 3.12466 -0.02790 1.02718 -2.12538 -1.08840 2.04223 -2.50032 0.72343 -0.36924 2.85451 1.70375 -1.35569 -3.00516 1.19696 -0.83330 -0.84974 -2.93081 1.32211 1.16688 -0.91419 -2.94445 3.04851 -0.10220 0.00648 3.13895 -3.04959 0.12041 -0.01208 -3.12527 3.13310 -0.01275 0.00193 3.13926 -3.13518 0.02168 -0.00457 -3.13089 -0.20161 -2.35792 1.92704 2.85904 0.70272 -1.29550 -1.01320 1.10518 -3.05969 -3.11451 -0.99613 1.12219 1.11881 -3.04600 -0.92768 1.02125 3.06775 -1.09576 -1.11778 0.92872 3.04839 3.10722 -1.12947 0.99021 1.00205 -1.07398 3.10991 3.13752 1.06149 -1.03780 -1.10825 3.09890 0.99961 0.00201 3.13898 -3.13046 0.00651 -0.00033 3.14116 -3.13763 0.00387 0.00932 -3.12821 3.12279 -0.01473 0.00565 -3.13258 3.13225 -0.00598 -0.00500 3.13300 3.14123 -0.00395 0.00132 3.14065 -3.14018 -0.00084 -0.00059 -3.13859 3.13691 -0.00109 -0.00395 3.13989 3.13426 -0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.005331 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052391e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 12 13 9 6 10 11 5 7 8 9 6 26 27 28 29 15 17 16 18 14 12 30 31 13 32 33 34 35 36 37 19 38 39 20 40 21 41 22 42 23 43 44 45 46 24 47 25 48 24 49 25 50 51 52 1.4715 1.4732 1.2585 1.4829 1.4855 1.4876 1.5648 1.5495 1.5588 1.5712 1.5442 1.1051 1.1055 1.1044 1.1218 1.4198 1.419 1.4217 1.4171 1.534 1.5377 1.1061 1.1206 1.5373 1.1194 1.1062 1.1116 1.1027 1.1025 1.1114 1.5392 1.1075 1.1101 1.4118 1.0961 1.4096 1.0961 1.4133 1.0925 1.415 1.0941 1.1029 1.1038 1.1047 1.4135 1.096 1.4154 1.0957 1.413 1.096 1.4121 1.096 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 10 5 5 5 7 7 8 4 4 4 6 6 26 3 3 3 5 5 28 4 4 15 4 4 16 2 2 4 3 3 3 12 12 30 3 3 3 13 13 32 1 1 1 10 10 34 1 1 1 11 11 36 9 9 9 19 19 38 7 7 20 8 8 21 7 7 22 8 8 23 14 14 14 44 44 45 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 6 26 27 26 27 27 5 28 29 28 29 29 15 17 17 16 18 18 4 14 14 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 44 45 46 45 46 46 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 109.4855 113.1498 112.7068 109.8578 108.1395 111.6214 110.8984 110.1986 113.6765 102.2873 114.2436 109.7484 108.7248 109.4412 107.8074 106.5768 111.6385 108.0608 111.3562 108.9206 110.3889 106.2739 118.6867 122.9257 118.1269 118.2763 123.2923 118.4285 121.8764 120.4918 117.4615 110.1824 109.7496 111.0649 108.8639 109.0677 107.8527 109.9316 111.5977 108.8501 108.9063 109.4754 108.0395 111.2084 109.7262 105.5014 109.4148 111.201 109.7227 111.1436 105.5226 109.6633 111.226 109.4788 109.7371 113.065 108.6994 108.0974 110.8541 109.9556 105.8797 121.2279 119.4153 119.3548 120.9211 119.0947 119.9837 120.7486 120.1331 119.0985 120.7138 120.5476 118.7329 111.0064 110.8055 110.5031 107.1601 108.7713 108.488 120.1407 119.7083 120.1504 120.2317 119.6744 120.094 120.5811 119.4189 119.9995 120.3778 119.5796 120.0423 119.1714 120.4135 120.4147 119.3264 120.3549 120.3186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 26 26 26 27 27 27 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 2 2 2 4 4 4 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 9 9 9 38 38 38 39 39 39 7 7 40 40 8 8 41 41 7 7 42 42 8 8 43 43 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 10 34 35 11 36 37 5 28 29 5 28 29 12 30 31 12 30 31 13 32 33 13 32 33 6 26 27 6 26 27 6 26 27 15 17 15 17 15 17 16 18 16 18 16 18 2 14 2 14 2 14 3 28 29 3 28 29 3 28 29 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 19 38 39 19 38 39 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 44 45 46 44 45 46 44 45 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 57.7977 -63.3954 178.4736 -58.1101 -178.7934 63.0787 78.2586 -161.9871 -45.6283 -156.334 -36.5797 79.7791 -175.6797 -55.8138 63.3522 57.3945 177.2604 -63.5736 175.2348 -63.8181 55.3311 -57.5912 63.3559 -177.4949 -58.8449 177.8214 61.6053 179.7769 56.4432 -59.7729 66.4247 -56.9091 -173.1252 -81.8799 92.1389 40.3745 -145.6067 154.5113 -31.4699 179.0011 -1.6232 58.8248 -121.7995 -62.3766 116.9991 -143.3139 41.4095 -21.2199 163.5035 97.5537 -77.7229 -172.1349 68.619 -47.7044 -48.6354 -167.8815 75.7951 66.9051 -52.341 -168.6644 174.6732 -5.8505 0.3651 179.8413 -174.7363 6.8945 -0.6859 -179.0551 179.5108 -0.7282 0.1041 179.8652 -179.6309 1.2481 -0.2561 -179.377 -11.5206 -135.0667 110.4447 163.8247 40.2786 -74.21 -58.0509 63.3243 -175.3097 -178.4514 -57.0762 64.2898 64.1048 -174.52 -53.1539 58.5103 175.7701 -62.7867 -64.0417 53.2181 174.6614 178.0332 -64.707 56.7362 57.402 -61.545 178.1729 179.7526 60.8055 -59.4766 -63.5152 177.5377 57.2556 0.1161 179.853 -179.3605 0.3764 -0.017 179.9782 -179.7759 0.2192 0.5327 -179.2347 178.9185 -0.8489 0.3233 -179.4823 179.4599 -0.3456 -0.2824 179.5068 179.9819 -0.2289 0.0785 179.9439 -179.9166 -0.0512 -0.0382 -179.8273 179.7279 -0.0612 -0.2302 179.9043 179.5744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808831 0.1492634 0.1278219 -9.93586 -9.92688 -9.91786 -9.91728 -9.91624 -9.91432 -9.90499 -9.90419 -9.90400 -9.90360 -9.90190 -9.90103 -9.89844 -9.89763 -9.89638 -9.89626 -9.89567 -9.89247 -9.89230 -9.87936 -0.96890 -0.95569 -0.85590 -0.80671 -0.78822 -0.74409 -0.70854 -0.70813 -0.69223 -0.68753 -0.67915 -0.67621 -0.64291 -0.60794 -0.59480 -0.58156 -0.56427 -0.55249 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 0.0326 0.7214 -1.6407 1.7926 -160.3714 -138.1882 -150.9580 -7.2136 8.7135 -3.2092 -10.5322 11.6510 -1.1188 -7.2136 8.7135 -3.2092 -185.6115 -38.4081 -31.0797 -9.8262 -34.0125 -22.6956 4.6016 4.9014 -14.0880 -5.3899 -7988.2429 -3200.2447 -1870.2643 -443.6523 33.5866 81.6812 -78.8882 58.6500 -38.7896 -1707.6359 -1531.8670 -807.0231 -30.9107 58.7285 0.2941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706116 0.1442581 0.1218605 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= 289 289 289 290 291 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18214 LenP2D= 56294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 287 288 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.79780064487 -1057.88456505480 -0.086764409935 -1058.11833813895 -0.233773084146 -1056.85827300987 1.260065129084 -1058.09276999966 -1.234496989795 -1058.24151809146 -0.148748091797 -1058.24267094728 -0.001152855819 -1058.24314576657 -0.000474819288 -1058.24324198760 -0.000096221035 -1058.24324562996 -0.000003642363 -1058.24326627384 -0.000020643873 -1058.24326668094 -0.000000407102 -1058.24326661488 0.000000066057 -1058.24326695535 -0.000000340466 -1058.24326698258 -0.000000027235 -1058.24326698387 -0.000000001293 -1058.24326698412 -0.000000000246 -1058.24326698414 -0.000000000024 -1058.24326698 18 1.054590478526e+03 -6.937526854049e+03 2.587476424954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28069922e-02 2.83829161e-01 -6.45481578e-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 52 8 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 0.029355181 0.012397063 0.011138044 -0.021520006 -0.016862236 0.021265600 -0.003790101 0.004161797 -0.007072509 0.013148312 -0.008251258 -0.000244798 -0.010402267 -0.005753146 0.005647272 -0.010822235 -0.005779921 -0.017997407 0.005786986 0.079734406 0.020046835 0.066702913 -0.038565476 0.031221730 0.017951141 0.011223294 -0.023590799 0.011424777 0.004063444 -0.015953691 0.002901134 -0.003023882 -0.010983537 -0.006398873 0.009532413 0.002105534 0.000336972 -0.014773184 0.004340059 -0.012240135 0.007065969 -0.001398400 -0.013974860 -0.022365075 -0.029904668 -0.041390387 0.002660381 0.005979440 0.008753317 -0.034780025 0.018100093 -0.004629320 0.031376341 -0.029911442 -0.002143215 -0.001270424 0.010163194 -0.005563730 -0.006624201 -0.012208317 -0.013882169 -0.002251190 0.004970624 0.005430368 -0.010828622 0.009403996 -0.001285483 0.010868406 -0.011166901 -0.003598826 -0.013665394 -0.001631377 -0.008989090 0.009254034 -0.007266123 0.002187845 0.007369644 0.000405545 -0.000852224 -0.001760539 -0.003200734 -0.003618426 -0.007182649 0.000887633 -0.000115254 0.003726559 0.016592747 -0.009381725 -0.000088870 -0.001285341 0.001731432 0.006253065 0.012786178 0.004029627 0.001430511 0.013706540 -0.004163817 -0.006162779 -0.000933895 -0.005665117 -0.003272343 -0.009484254 0.003831292 0.005056243 0.002562782 0.005798387 -0.000290597 0.003451115 -0.004776202 -0.004361913 -0.009169480 0.006291081 0.000896752 -0.009880678 0.009655401 -0.003179214 -0.001950265 -0.001504875 0.009186292 0.000142858 0.004140045 -0.005185924 0.005512738 0.000302614 0.005540465 0.004588409 0.008208553 -0.004380407 0.002322933 -0.002203224 -0.002411524 0.004785551 -0.005428012 0.001966152 -0.000403704 0.003979880 0.005508849 0.001464873 -0.003387063 -0.002561097 -0.005524004 -0.006440946 -0.000417546 0.001830848 0.001731667 -0.005106358 0.004395052 0.001039354 0.004602036 -0.005132183 -0.001717206 -0.006607933 -0.000737992 -0.004833489 0.003889610 -0.002785722 0.079734406 0.013806575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.28172985825 -1058.28184497615 -0.000115117902 -1058.28170644954 0.000138526618 -1058.28170312584 0.000003323701 -1058.28170750048 -0.000004374641 -1058.28170789590 -0.000000395426 -1058.28170793659 -0.000000040690 -1058.28170795884 -0.000000022249 -1058.28170795917 -0.000000000327 -1058.28170795924 -0.000000000071 -1058.28170795929 -0.000000000048 -1058.28170796 11 1.052801783460e+03 -6.858263116106e+03 2.548942436481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759212 -18.759050 -13.998196 -9.992411 -9.941265 -9.939563 -9.938842 -9.926116 -9.926067 -9.924824 -9.923628 -9.915047 -9.912957 -9.911866 -9.911732 -9.910625 -9.909312 -9.906386 -9.905881 -9.902850 -9.902511 -9.901728 -9.899969 -9.898227 -9.885115 -0.957292 -0.932877 -0.843895 -0.793981 -0.773082 -0.743804 -0.703684 -0.700624 -0.688416 -0.679957 -0.671597 -0.669243 -0.641134 -0.607164 -0.588854 -0.582171 -0.560577 -0.546195 -0.540195 -0.535965 -0.517524 -0.505699 -0.476166 -0.472830 -0.450465 -0.443345 -0.437269 -0.425624 -0.421690 -0.418298 -0.416405 -0.414935 -0.405145 -0.399029 -0.391027 -0.388320 -0.381089 -0.379216 -0.376283 -0.368507 -0.365721 -0.359645 -0.350447 -0.340843 -0.338813 -0.330670 -0.326099 -0.322296 -0.319005 -0.318395 -0.314821 -0.313115 -0.308336 -0.304284 -0.302296 -0.296762 -0.288877 -0.285135 -0.257425 -0.234161 -0.232706 -0.222419 -0.214346 -0.204129 -0.198305 -0.173742 -0.075169 -0.046123 -0.037260 -0.034898 -0.029879 0.048201 0.057647 0.072994 0.081873 0.085205 0.089033 0.092341 0.095569 0.097942 0.104121 0.114166 0.117060 0.122418 0.124852 0.130091 0.131086 0.133490 0.134926 0.137183 0.142998 0.146517 0.148960 0.153098 0.156858 0.159575 0.164784 0.167832 0.169751 0.174482 0.178705 0.181661 0.185447 0.188481 0.191007 0.197593 0.199597 0.201279 0.209028 0.209894 0.213973 0.216910 0.225345 0.227543 0.232719 0.235599 0.246978 0.250334 0.256327 0.262242 0.266675 0.268624 0.278159 0.278786 0.284964 0.288650 0.294854 0.299589 0.304527 0.311742 0.320289 0.325802 0.330857 0.332916 0.340479 0.347606 0.350422 0.354373 0.357140 0.359128 0.361705 0.365753 0.370709 0.372415 0.375531 0.383155 0.387067 0.393863 0.396430 0.402472 0.406201 0.409657 0.412652 0.415223 0.422405 0.425212 0.433584 0.439290 0.447672 0.448169 0.455214 0.460413 0.467254 0.473097 0.488224 0.494283 0.495382 0.507658 0.511957 0.518890 0.521642 0.532342 0.546337 0.558027 0.578920 0.590182 0.595360 0.598828 0.611516 0.614889 0.622231 0.630044 0.634525 0.642171 0.647411 0.659863 0.679632 0.682087 0.704744 0.710325 0.717016 0.732398 0.751047 0.775127 0.786760 0.819674 0.844730 0.855415 0.867389 0.881877 0.887515 0.896886 0.902419 0.904524 0.912216 0.926594 0.930649 0.949347 0.950391 0.954505 0.964612 0.976791 0.986357 0.996589 1.003067 1.012661 1.022693 1.032624 1.051251 1.064350 1.066540 1.074476 1.080605 1.085855 1.099024 1.105948 1.115976 1.118235 1.133508 1.134845 1.143042 1.159082 1.170080 1.174360 1.196687 1.204970 1.209602 1.217307 1.263011 1.277695 1.291869 1.312658 1.346653 1.367960 1.385069 1.435691 1.447311 1.493446 1.501790 1.526725 1.535664 1.619281 1.707179 1.747447 22.308879 22.392355 22.473829 22.502042 22.551518 22.556802 22.559636 22.566834 22.573659 22.590112 22.601328 22.615180 22.649285 22.656871 22.662578 22.682490 22.685741 22.698461 22.715477 22.778651 22.782522 22.793994 31.550083 41.522478 41.573400 29.118319 29.116120 22.049119 15.955662 15.958374 15.958416 15.956345 15.957212 15.954597 15.957279 15.957428 15.954724 15.955313 15.955719 15.954474 15.955543 15.955488 15.953911 15.955692 15.955592 15.955852 15.955617 15.954146 15.954060 15.957252 2.626772 2.389595 1.815421 1.460391 1.489670 1.476166 1.432304 1.497779 1.536958 1.603175 1.631423 1.617384 1.614240 1.602803 1.529678 1.451581 1.415663 1.453038 1.490191 1.505080 1.493335 1.317630 1.262339 0.994949 1.140756 1.353336 1.184151 1.197455 1.266367 1.161541 1.318784 1.192516 1.257971 1.295517 1.341875 1.449491 1.309247 1.465847 1.255408 1.189149 1.250561 1.559167 1.225315 1.375783 1.457797 1.224406 1.203618 1.372856 1.190977 1.164266 1.253846 1.308145 1.407002 1.370066 1.300498 1.367377 1.534488 1.473939 2.031123 1.267132 1.138566 1.181656 1.262527 2.230898 2.164027 1.685627 1.881798 1.372985 1.508480 1.514920 1.444286 1.820006 1.269936 1.140057 1.371740 1.295457 1.282104 1.365357 1.291251 1.420668 1.367566 1.285008 1.235961 1.389722 1.256692 1.193697 1.347569 1.255162 1.190753 1.276484 1.387726 1.252797 1.340273 1.355340 1.418598 1.362195 1.445454 1.368511 1.381833 1.356803 1.177343 1.188143 1.370323 1.334678 1.373236 1.347160 1.198815 1.398762 1.518741 1.299391 1.363811 1.220128 1.382936 1.401354 1.378070 1.443042 1.308705 1.417937 1.309960 1.261479 1.319025 1.512079 1.422010 1.586758 1.396783 1.593931 1.526674 1.486275 1.684332 1.705299 1.577875 1.913681 1.543719 1.825216 1.647068 1.710156 1.530535 1.714833 1.664036 1.961757 1.929583 1.554237 1.570937 1.859477 1.767458 2.157058 1.791964 1.734702 1.973235 1.760258 1.945389 1.989940 2.008637 2.052554 2.104256 2.201239 2.104997 1.951977 2.057266 2.032003 2.217374 2.037752 2.393809 2.007582 2.035862 2.163101 2.006724 1.942999 1.927116 2.179541 2.263161 2.333084 1.996947 1.820314 1.915456 2.282877 2.346460 2.063205 2.159270 2.322251 2.968543 2.765103 2.017637 2.228217 2.089896 1.895446 2.156862 2.043719 2.144644 2.701242 2.562730 2.638493 2.531765 2.469971 2.474426 2.687280 2.661878 2.674053 2.642768 2.752372 2.774269 2.828204 2.861593 3.041794 2.755827 2.826413 2.897373 2.935776 2.830231 2.880589 2.906586 2.879149 2.914258 2.846773 2.873227 2.854375 2.777992 2.858037 3.097292 2.832395 2.925898 2.934819 2.717292 2.838697 2.600573 2.698268 2.663760 2.705781 2.678059 2.689585 2.781470 2.675153 2.618847 2.826152 2.654367 2.629383 2.609756 2.750921 2.685181 2.850338 2.835914 2.791077 2.849870 2.957971 2.827143 3.079521 3.085965 3.039529 3.063495 3.000741 3.558064 3.392800 5.160032 5.245208 57.408049 57.405709 57.403474 57.411336 57.412647 57.408239 57.407025 57.406302 57.408615 57.383695 57.398658 57.397452 57.388214 57.393366 57.397039 57.384463 57.396952 57.399089 57.398152 57.403106 57.382296 57.385462 80.071154 105.847462 105.841758 1.052801783460D+03 PT11406.100S 2017-05-11T02:40:46.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13229 0.85948 0.94208 0.87971 1.16936 0.97837 1.30268 0.36319 0.15038 0.44417 1.13248 0.85914 0.97188 0.87527 1.04650 1.13974 1.20216 0.29763 0.34767 0.31404 1.15938 0.83081 0.83134 0.76110 0.91030 0.91915 1.19512 0.05233 0.03271 0.35993 1.17434 0.81356 0.70934 0.70387 0.86247 0.86762 0.85462 -0.00202 0.04190 -0.03410 1.17424 0.81398 0.71780 0.69914 0.84988 0.91790 0.90922 0.08720 0.15301 0.19962 1.17426 0.81403 0.72796 0.66409 0.81954 0.94288 0.89964 0.02376 0.19682 0.17481 1.17431 0.81375 0.75452 0.34861 0.82437 0.89252 0.91220 0.10453 -0.12852 -0.14896 1.17431 0.81369 0.75179 0.38504 0.91614 0.85611 0.85697 -0.15779 0.02774 0.00382 1.17468 0.81366 0.78739 0.43721 0.76288 0.79868 0.87731 0.09716 0.09506 0.05284 1.17425 0.81415 0.73373 0.60138 0.91767 0.81816 0.93443 0.09098 0.08027 0.17592 1.17427 0.81414 0.73465 0.59634 0.84303 0.91009 0.91076 0.04752 0.17143 0.15965 1.17433 0.81412 0.74339 0.60851 0.80084 0.90262 0.91712 0.07726 0.15769 0.15975 1.17433 0.81414 0.74453 0.59865 0.92668 0.73732 0.95703 0.14895 0.05993 0.17658 1.17419 0.81411 0.72669 0.61745 0.90996 0.88758 0.91193 0.17623 0.12937 0.11247 1.17428 0.81395 0.75077 0.53050 0.81120 0.94141 0.91146 0.18981 0.08538 0.20791 1.17428 0.81392 0.75179 0.52439 0.93062 0.86414 0.86909 0.03023 0.17971 0.22372 1.17428 0.81394 0.75207 0.51848 0.81957 0.93732 0.90833 0.24322 -0.00585 0.19643 1.17427 0.81394 0.74853 0.54251 0.95137 0.85501 0.86172 0.16888 0.13088 0.15677 1.17419 0.81432 0.72381 0.69154 0.92232 0.91032 0.89541 0.19762 0.19981 0.17601 1.17437 0.81406 0.75451 0.52482 0.80123 0.92707 0.89792 0.23012 -0.00938 0.14987 1.17438 0.81406 0.75465 0.53211 0.94529 0.83850 0.84203 0.16311 0.09922 0.10281 1.17437 0.81406 0.75315 0.53560 0.79972 0.93753 0.89157 0.18736 0.09476 0.10641 1.17437 0.81403 0.75260 0.53662 0.92361 0.84852 0.85411 -0.02838 0.20554 0.20538 1.17437 0.81412 0.75445 0.52205 0.80351 0.94193 0.88349 0.18438 0.13723 0.03545 1.17438 0.81410 0.75524 0.52394 0.93032 0.84920 0.84830 0.07236 0.15548 0.12343 0.52627 0.26249 0.51366 0.23140 0.52063 0.21149 0.52513 0.29025 0.52202 0.26923 0.51812 0.28625 0.51828 0.28950 0.51780 0.26238 0.51844 0.28642 0.52024 0.26296 0.52000 0.26208 0.51857 0.28450 0.51819 0.25362 0.51518 0.24954 0.52043 0.20446 0.51608 0.18507 0.52251 0.22349 0.52448 0.20457 0.51221 0.25158 0.51311 0.26019 0.51513 0.27012 0.52157 0.24840 0.52085 0.24373 0.52172 0.24737 0.52169 0.24671 0.52075 0.24774 0.52037 0.24575 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 O 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 -0.221695 -0.186516 -0.052176 0.008395 -0.521988 -0.437795 0.452657 0.372195 0.103145 -0.340927 -0.361877 -0.355621 -0.338123 -0.459971 -0.416673 -0.361906 -0.357775 -0.403885 -0.705347 -0.264593 -0.266166 -0.294512 -0.286399 -0.250984 -0.246746 0.211238 0.254942 0.267880 0.184620 0.208753 0.195626 0.192222 0.219818 0.195136 0.216800 0.217921 0.196930 0.228190 0.235289 0.275110 0.298850 0.253998 0.270947 0.236208 0.226703 0.214755 0.230030 0.235422 0.230908 0.231602 0.231505 0.233880 0.00000 -9.93956 -9.93884 -9.92612 -9.92607 -9.92482 -9.92363 -9.91505 -9.91296 -9.91187 -9.91173 -9.91062 -9.90931 -9.90639 -9.90588 -9.90285 -9.90251 -9.90173 -9.89997 -9.89823 -9.88512 -0.95729 -0.93288 -0.84389 -0.79398 -0.77308 -0.74380 -0.70368 -0.70062 -0.68842 -0.67996 -0.67160 -0.66924 -0.64113 -0.60716 -0.58885 -0.58217 -0.56058 -0.54619 -0.54020 -0.53597 -0.51752 -0.50570 -0.47617 -0.47283 -0.45046 -0.44335 -0.43727 -0.42562 -0.42169 -0.41830 -0.41641 -0.41494 -0.40515 -0.39903 -0.39103 -0.38832 -0.38109 -0.37922 -0.37628 -0.36851 -0.36572 -0.35965 -0.35045 -0.34084 -0.33881 -0.33067 -0.32610 -0.32230 -0.31900 -0.31840 -0.31482 -0.31311 -0.30834 -0.30428 -0.30230 -0.29676 -0.28888 -0.28514 -0.25742 -0.23416 -0.23271 -0.22242 -0.21435 -0.20413 -0.19831 -0.17374 -0.07517 -0.04612 -0.03726 -0.03490 -0.02988 0.04820 0.05765 0.07299 0.08187 0.08521 0.08903 0.09234 0.09557 0.09794 0.10412 0.11417 0.11706 0.12242 0.12485 0.13009 0.13109 0.13349 0.13493 0.13718 0.14300 0.14652 0.14896 0.15310 0.15686 0.15958 0.16478 0.16783 0.16975 0.17448 0.17871 0.18166 0.18545 0.18848 0.19101 0.19759 0.19960 0.20128 0.20903 0.20989 0.21397 0.21691 0.22534 0.22754 0.23272 0.23560 0.24698 0.25033 0.25633 0.26224 0.26668 0.26862 0.27816 0.27879 0.28496 0.28865 0.29485 0.29959 0.30453 0.31174 0.32029 0.32580 0.33086 0.33292 0.34048 0.34761 0.35042 0.35437 0.35714 0.35913 0.36171 0.36575 0.37071 0.37242 0.37553 0.38315 0.38707 0.39386 0.39643 0.40247 0.40620 0.40966 0.41265 0.41522 0.42240 0.42521 0.43358 0.43929 0.44767 0.44817 0.45521 0.46041 0.46725 0.47310 0.48822 0.49428 0.49538 0.50766 0.51196 0.51889 0.52164 0.53234 0.54634 0.55803 0.57892 0.59018 0.59536 0.59883 0.61152 0.61489 0.62223 0.63004 0.63452 0.64217 0.64741 0.65986 0.67963 0.68209 0.70474 0.71033 0.71702 0.73240 0.75105 0.77513 0.78676 0.81967 0.84473 0.85541 0.86739 0.88188 0.88751 0.89689 0.90242 0.90452 0.91222 0.92659 0.93065 0.94935 0.95039 0.95451 0.96461 0.97679 0.98636 0.99659 1.00307 1.01266 1.02269 1.03262 1.05125 1.06435 1.06654 1.07448 1.08060 1.08586 1.09902 1.10595 1.11598 1.11823 1.13351 1.13484 1.14304 1.15908 1.17008 1.17436 1.19669 1.20497 1.20960 1.21731 1.26301 1.27770 1.29187 1.31266 1.34665 1.36796 1.38507 1.43569 1.44731 1.49345 1.50179 1.52673 1.53566 1.61928 1.70718 1.74745 22.30888 22.39236 22.47383 22.50204 22.55152 22.55680 22.55964 22.56683 22.57366 22.59011 22.60133 22.61518 22.64928 22.65687 22.66258 22.68249 22.68574 22.69846 22.71548 22.77865 22.78252 22.79399 31.55008 41.52248 41.57340 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 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85935 0.95022 0.90141 1.13426 0.96705 1.29916 0.37454 0.17366 0.45245 1.13253 0.85912 0.97374 0.88314 0.99798 1.20380 1.16784 0.32567 0.36379 0.29943 1.15941 0.83086 0.82868 0.77036 0.90143 0.90383 1.20110 0.06542 0.04450 0.38286 1.17433 0.81362 0.71175 0.69001 0.86541 0.86482 0.86054 0.00088 -0.00169 -0.02616 1.17428 0.81402 0.71881 0.69543 0.84402 0.91253 0.90550 0.08484 0.16630 0.19003 1.17433 0.81408 0.72676 0.67781 0.80461 0.92825 0.89829 0.01567 0.15608 0.19394 1.17440 0.81385 0.74955 0.43756 0.79631 0.87915 0.90158 0.15592 -0.13637 -0.18171 1.17441 0.81380 0.74648 0.46579 0.89336 0.83253 0.84544 -0.14117 0.04899 -0.01509 1.17472 0.81366 0.78760 0.43657 0.70275 0.85133 0.86476 0.13690 0.07362 0.03308 1.17432 0.81417 0.73343 0.61364 0.89897 0.83897 0.89948 0.09181 0.10541 0.16980 1.17433 0.81419 0.73411 0.60904 0.84830 0.85779 0.92903 0.06774 0.13227 0.18151 1.17441 0.81413 0.74328 0.62045 0.81250 0.82667 0.94778 0.08908 0.12012 0.17937 1.17441 0.81414 0.74412 0.61527 0.90311 0.77671 0.90644 0.13881 0.09192 0.15598 1.17424 0.81410 0.72227 0.65405 0.90769 0.87236 0.90431 0.17785 0.13901 0.12401 1.17437 0.81399 0.75103 0.55492 0.78604 0.93000 0.90151 0.21364 0.06560 0.19434 1.17437 0.81398 0.75267 0.55128 0.90817 0.84200 0.86654 0.02649 0.18790 0.22351 1.17437 0.81399 0.75241 0.55806 0.78256 0.91761 0.91703 0.24282 0.00413 0.20535 1.17436 0.81400 0.74822 0.57491 0.93697 0.83155 0.85183 0.16341 0.15714 0.16565 1.17423 0.81435 0.72345 0.69744 0.92467 0.91272 0.87147 0.22032 0.20255 0.14990 1.17441 0.81412 0.75344 0.53762 0.78385 0.91618 0.90729 0.23780 -0.00395 0.12861 1.17441 0.81410 0.75413 0.54253 0.93464 0.82541 0.84597 0.14692 0.11662 0.09256 1.17441 0.81411 0.75290 0.54181 0.78132 0.92434 0.90127 0.21585 0.07847 0.08267 1.17441 0.81409 0.75268 0.54300 0.90970 0.83501 0.86029 -0.03586 0.20420 0.19246 1.17442 0.81415 0.75445 0.54177 0.78013 0.93472 0.88836 0.20959 0.13237 0.01623 1.17442 0.81414 0.75511 0.54465 0.92207 0.83267 0.84729 0.07906 0.16294 0.11185 0.51835 0.26723 0.51241 0.24362 0.51455 0.24212 0.51255 0.30631 0.51569 0.28254 0.50871 0.29987 0.50970 0.30034 0.51368 0.26956 0.51194 0.29599 0.51570 0.26978 0.51571 0.26922 0.51202 0.29495 0.50949 0.23775 0.50871 0.25525 0.51596 0.23151 0.51292 0.21233 0.51587 0.22901 0.51944 0.22311 0.50845 0.25698 0.50902 0.26332 0.51071 0.27913 0.51640 0.26013 0.51577 0.25487 0.51640 0.25876 0.51614 0.25767 0.51608 0.25685 0.51567 0.25408 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 O 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 -0.244533 -0.207032 -0.088446 0.046492 -0.505765 -0.389821 0.409769 0.335465 0.125028 -0.340003 -0.348299 -0.327780 -0.320902 -0.489884 -0.385447 -0.346931 -0.368331 -0.418045 -0.691095 -0.249363 -0.247279 -0.267133 -0.249972 -0.246197 -0.244202 0.214422 0.243978 0.243325 0.181133 0.201773 0.191416 0.189964 0.216765 0.192071 0.214525 0.215072 0.193027 0.252761 0.236043 0.252535 0.274758 0.255123 0.257454 0.234571 0.227659 0.210162 0.223466 0.229366 0.224841 0.226181 0.227065 0.230250 0.00000 -1.61851632e-01 3.84338656e-01 -7.35639574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4114 0.9769 -1.8698 2.1494 -163.0536 -136.6505 -151.6585 -6.0235 6.8015 -0.7557 -12.5994 13.8037 -1.2043 -6.0235 6.8015 -0.7557 -222.6077 -40.5267 -38.0470 -5.5018 -11.5821 -23.3327 -1.5223 2.1478 -13.3299 7.0773 -8556.5465 -3387.4100 -1868.0830 -312.2482 -14.8942 154.4123 -103.1653 44.7581 -83.2777 -1746.1638 -1579.4278 -823.8699 -13.0246 61.7981 2.5549 0 -1058.281708 4.185E-9 1.297E-5 -9.3673704,10.2627222,-0.8953518,-4.478296,5.0567612,-0.5618516 C01 [X(C22H27N1O2)] -0.1618516 0.3843387 -0.7356396 @ 0.000019345 0.000013665 0.000018057 0.000006085 0.000004602 0.000013148 -0.000003044 -0.000041117 0.000028545 -0.000044046 -0.000006052 0.000016477 0.000035357 0.000013459 -0.000023486 0.000024631 0.000014752 -0.000008117 0.000004256 0.000024460 0.000043532 0.000009500 0.000003066 -0.000004033 -0.000012172 0.000005190 -0.000047897 0.000008756 0.000024862 -0.000002289 -0.000020710 0.000042426 0.000013324 -0.000011092 0.000009121 -0.000003150 -0.000006265 -0.000010185 -0.000012937 0.000015260 0.000012655 0.000018284 -0.000003923 -0.000019651 -0.000020767 0.000007039 0.000002105 -0.000000851 -0.000004890 -0.000033588 -0.000016772 0.000003458 -0.000006531 -0.000006007 -0.000013722 -0.000017924 0.000005098 0.000010512 0.000005107 -0.000011486 -0.000004017 -0.000003972 -0.000004503 0.000004308 -0.000001627 -0.000019197 -0.000008271 0.000001140 -0.000004139 0.000005847 0.000002775 0.000005654 0.000008604 -0.000013341 -0.000002377 -0.000019494 -0.000000843 0.000008698 0.000016178 -0.000015724 0.000013759 0.000005942 0.000001946 -0.000003482 0.000000134 -0.000009147 -0.000006635 -0.000001215 -0.000006329 0.000001501 0.000004370 0.000002219 0.000012641 0.000003942 -0.000000558 0.000001200 -0.000000440 0.000002374 -0.000001852 -0.000002285 0.000003991 0.000002481 0.000001465 0.000004568 0.000012207 0.000005106 0.000012279 0.000010439 -0.000002057 0.000011662 -0.000003219 -0.000007076 -0.000004922 -0.000000863 -0.000013411 0.000000404 0.000005205 0.000006580 -0.000002757 -0.000005643 -0.000000091 -0.000006707 -0.000003966 0.000005712 -0.000008160 -0.000009073 -0.000019287 0.000008840 0.000009697 -0.000005271 -0.000002321 0.000000137 -0.000010616 -0.000005091 0.000002033 -0.000004015 0.000005350 0.000004519 0.000003925 -0.000003319 -0.000006785 -0.000004095 -0.000006108 -0.000005511 0.000004598 -0.000002499 -0.000002070 -0.000002863 0.000001053 -0.000000172 0.000007258 -0.000004785 -0.000007273 -0.000003798 -0.000000811 -0.000002084 310.2408999999998 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000044686 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9425.inp" -scrdir="/scratch/" chk=000044686-Freq.chk nprocshared=8 mem=31GB #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 000044686 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000052 0.083712 0.024000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.881925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2198.2371904289 304 708 304 91 91 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 52 52 52 1.00e+00 60 F C22H27NO2 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 0 310.2408999999998 AuxInfo=1/0/N:19,14,24,25,20,22,21,23,15,17,16,18,5,6,10,11,12,13,7,8,9,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:52OO1NCCCC3C3C3CCCCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s4;s3;s3;s1s10;s1s11;s9;s7;s8;s7;s8;s14;s15;s16;s17;s18;s20s22;s21s23;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706116 0.1442581 0.1218605 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= 20910 NPrTT= 105717 LenC2= 18214 LenP2D= 56294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.87341081367 -1058.01341325880 -0.140002445126 -1058.12926489732 -0.115851638529 -1057.12875734699 1.000507550333 -1058.18143009747 -1.052672750475 -1058.27827408371 -0.096843986247 -1058.28107893785 -0.002804854132 -1058.28171287505 -0.000633937204 -1058.28182189820 -0.000109023154 -1058.28183061336 -0.000008715159 -1058.28170554706 0.000125066299 -1058.28170535089 0.000000196170 -1058.28170596417 -0.000000613275 -1058.28170613884 -0.000000174669 -1058.28170618155 -0.000000042711 -1058.28170618283 -0.000000001278 -1058.28170618293 -0.000000000100 -1058.28170618298 -0.000000000055 -1058.28170618 18 1.052801800036e+03 -6.858262897918e+03 2.548942201270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134806. IVT= 300666 IEndB= 300666 NGot= 4160749568 MDV= 3085800923 LenX= 3085800923 LenY= 3085708066 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= 46360 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088849329. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.62D+02 8.02D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 9.68D+01 1.98D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.30D-01 4.06D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 8.86D-05 6.99D-04. 92 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D-08 8.03D-06. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.28D-12 7.35D-08. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 9.27D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.962 -6.687 256.211 -15.064 17.989 217.002 403.780 -1.189 438.396 -25.328 65.511 440.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5624.900S 2017-05-11T02:52:56.000+02:00 -18.75921 -18.75906 -13.99820 -9.99242 -9.94126 -9.93956 -9.93884 -9.92612 -9.92607 -9.92482 -9.92362 -9.91505 -9.91295 -9.91186 -9.91173 -9.91062 -9.90932 -9.90639 -9.90588 -9.90285 -9.90251 -9.90173 -9.89997 -9.89823 -9.88512 -0.95730 -0.93288 -0.84389 -0.79398 -0.77309 -0.74381 -0.70369 -0.70062 -0.68842 -0.67996 -0.67160 -0.66924 -0.64113 -0.60717 -0.58885 -0.58217 -0.56058 -0.54620 -0.54020 -0.53597 -0.51752 -0.50570 -0.47617 -0.47283 -0.45046 -0.44335 -0.43727 -0.42563 -0.42169 -0.41830 -0.41641 -0.41494 -0.40515 -0.39903 -0.39103 -0.38832 -0.38109 -0.37922 -0.37628 -0.36851 -0.36572 -0.35965 -0.35045 -0.34085 -0.33882 -0.33067 -0.32610 -0.32230 -0.31900 -0.31840 -0.31482 -0.31312 -0.30834 -0.30429 -0.30230 -0.29676 -0.28888 -0.28514 -0.25743 -0.23416 -0.23271 -0.22242 -0.21435 -0.20413 -0.19831 -0.17375 -0.07517 -0.04612 -0.03726 -0.03490 -0.02988 0.04820 0.05764 0.07299 0.08187 0.08521 0.08903 0.09234 0.09557 0.09794 0.10412 0.11417 0.11706 0.12241 0.12485 0.13008 0.13110 0.13349 0.13492 0.13718 0.14300 0.14652 0.14896 0.15310 0.15685 0.15957 0.16478 0.16783 0.16975 0.17448 0.17871 0.18166 0.18545 0.18848 0.19101 0.19758 0.19959 0.20128 0.20903 0.20989 0.21397 0.21690 0.22534 0.22754 0.23272 0.23559 0.24698 0.25032 0.25632 0.26223 0.26667 0.26862 0.27815 0.27878 0.28495 0.28865 0.29485 0.29960 0.30452 0.31174 0.32028 0.32581 0.33086 0.33292 0.34048 0.34760 0.35042 0.35438 0.35714 0.35913 0.36171 0.36574 0.37071 0.37242 0.37553 0.38315 0.38705 0.39385 0.39643 0.40247 0.40620 0.40966 0.41266 0.41521 0.42241 0.42522 0.43359 0.43928 0.44767 0.44817 0.45521 0.46042 0.46725 0.47309 0.48823 0.49428 0.49539 0.50765 0.51195 0.51889 0.52164 0.53233 0.54633 0.55802 0.57891 0.59018 0.59535 0.59884 0.61151 0.61489 0.62223 0.63004 0.63453 0.64217 0.64742 0.65987 0.67963 0.68209 0.70474 0.71033 0.71701 0.73241 0.75105 0.77512 0.78675 0.81968 0.84474 0.85542 0.86739 0.88188 0.88750 0.89689 0.90243 0.90453 0.91221 0.92660 0.93066 0.94933 0.95038 0.95450 0.96460 0.97679 0.98636 0.99661 1.00307 1.01266 1.02270 1.03264 1.05125 1.06435 1.06654 1.07447 1.08061 1.08586 1.09902 1.10595 1.11597 1.11823 1.13351 1.13484 1.14303 1.15908 1.17007 1.17436 1.19668 1.20496 1.20959 1.21730 1.26300 1.27770 1.29187 1.31264 1.34664 1.36797 1.38506 1.43570 1.44732 1.49345 1.50179 1.52673 1.53566 1.61928 1.70718 1.74744 22.30888 22.39235 22.47383 22.50204 22.55152 22.55680 22.55963 22.56683 22.57366 22.59011 22.60132 22.61518 22.64928 22.65687 22.66258 22.68248 22.68574 22.69846 22.71548 22.77865 22.78252 22.79399 31.55008 41.52247 41.57339 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 O 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 -0.244525 -0.206974 -0.088406 0.047134 -0.505951 -0.389684 0.409670 0.335078 0.124786 -0.340030 -0.348328 -0.327781 -0.320904 -0.489889 -0.385447 -0.346886 -0.368445 -0.417906 -0.691084 -0.249373 -0.247238 -0.267107 -0.249964 -0.246214 -0.244206 0.214390 0.243997 0.243281 0.181131 0.201770 0.191420 0.189943 0.216777 0.192058 0.214525 0.215077 0.193025 0.252761 0.236030 0.252558 0.274775 0.255167 0.257423 0.234575 0.227663 0.210157 0.223470 0.229348 0.224841 0.226181 0.227074 0.230256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.244525 -0.206974 -0.088406 0.047134 -0.047564 0.034728 0.409670 0.335078 0.124786 0.053160 0.058392 0.078803 0.087199 -0.001099 -0.132889 -0.072111 -0.113279 -0.160483 -0.018689 -0.025903 -0.017890 -0.042266 -0.023783 -0.019140 -0.013950 0.00000 1.66821186e-01 -3.23472200e-01 -7.63257678e-01 2.54962160e+02 -6.68657938e+00 2.56211179e+02 -1.50636959e+01 1.79891684e+01 2.17001780e+02 -4.2172 -0.2087 0.0004 0.0004 0.0005 7.6297 27.9660 30.4845 34.2897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8152 30.4130 34.1757 40.8783 50.8067 53.5148 66.4264 85.4147 95.0290 103.5195 140.4525 145.3613 188.5906 193.5219 219.1923 236.0133 241.1272 248.8701 270.9041 279.3256 304.3692 314.0241 328.1571 354.3063 392.0133 402.8319 406.4186 416.1659 429.6867 471.4201 477.8625 491.4384 536.9832 589.3393 608.2940 615.2191 617.1182 628.1516 647.6305 701.1796 707.0289 707.6105 752.9854 764.2382 769.0550 781.2811 802.2495 812.8953 839.9901 848.2599 852.1241 860.5716 881.4939 899.8333 925.0974 932.3797 976.5549 980.6792 984.8446 990.0458 990.8612 993.5248 1000.1312 1000.8365 1015.7090 1027.0757 1027.8387 1029.8759 1048.2187 1053.7866 1061.5715 1068.8114 1078.2470 1088.6674 1089.9652 1100.4362 1102.5184 1120.4010 1134.9734 1141.6148 1168.8923 1172.7368 1174.4115 1189.7864 1197.3988 1199.6953 1202.2915 1236.0195 1247.0225 1263.0443 1273.5894 1289.5035 1300.9086 1305.5523 1324.0003 1325.1726 1327.7860 1330.9552 1345.6950 1358.9547 1371.2490 1372.9227 1378.2877 1391.9873 1392.7187 1431.4430 1434.1906 1434.8553 1443.7053 1446.9610 1451.9707 1459.2354 1467.9489 1468.4856 1478.4647 1479.2788 1482.3232 1486.1531 1585.9102 1588.6849 1604.0223 1608.3474 1614.6901 2833.5594 2853.6765 2871.4961 2953.6359 2958.4068 2969.8933 2996.5785 3003.3961 3025.0059 3027.8401 3031.6272 3040.4553 3065.0480 3080.6471 3084.0066 3091.9253 3102.6027 3119.8022 3124.0745 3128.5030 3130.9648 3141.2133 3143.8890 3155.7236 3157.8478 3166.8132 3179.0363 4.4383 3.0917 4.4042 3.7983 3.9768 4.0939 4.6253 3.5268 2.8532 3.5337 3.6106 2.6737 2.1051 2.3841 2.9325 2.5305 3.2092 2.5928 4.0304 4.5364 4.3134 2.3298 2.9096 4.0503 2.1752 2.8447 2.8420 3.3139 4.9059 2.7858 3.4091 3.9522 2.7411 2.1640 4.5156 5.6370 6.3155 2.9847 4.4353 2.8050 1.7102 1.9848 1.9993 2.7778 1.6178 2.1884 2.3000 2.3749 1.6689 1.8908 1.2501 1.2875 3.4151 2.3106 1.4834 1.4820 1.4563 2.2157 1.3943 5.9379 2.9836 1.6992 1.3971 2.4978 1.8072 2.1811 2.3699 2.2972 3.3647 2.1113 1.9304 2.2094 2.2023 3.0196 1.7665 2.1859 2.2751 2.5621 2.6746 2.5417 3.6734 1.0510 1.0635 1.0677 1.4440 1.1591 1.3988 1.6364 1.2026 1.3458 1.3687 1.3080 1.2750 1.2510 1.4364 1.4029 1.5159 1.2729 1.2711 1.4162 1.2784 5.9421 6.4977 1.4125 1.2339 1.7704 2.0341 1.3282 1.0821 1.0792 1.0968 1.0941 1.0549 1.1093 1.0513 1.3667 2.0351 1.4981 5.8513 6.0140 6.4119 6.2295 7.6527 1.0712 1.0701 1.0691 1.0666 1.0665 1.0617 1.0362 1.0593 1.0953 1.0877 1.0908 1.0882 1.1002 1.0961 1.0979 1.1004 1.0998 1.0848 1.0848 1.0882 1.0882 1.0938 1.0933 1.0947 1.0990 1.1001 1.0951 0.0020 0.0017 0.0030 0.0037 0.0060 0.0069 0.0120 0.0152 0.0152 0.0223 0.0420 0.0333 0.0441 0.0526 0.0830 0.0830 0.1099 0.0946 0.1743 0.2085 0.2354 0.1354 0.1846 0.2996 0.1969 0.2720 0.2766 0.3382 0.5337 0.3648 0.4587 0.5624 0.4657 0.4428 0.9844 1.2571 1.4171 0.6939 1.0960 0.8125 0.5037 0.5855 0.6679 0.9559 0.5638 0.7870 0.8722 0.9246 0.6938 0.8016 0.5348 0.5618 1.5635 1.1023 0.7480 0.7591 0.8183 1.2555 0.7968 3.4292 1.7259 0.9882 0.8234 1.4741 1.0985 1.3556 1.4751 1.4355 2.1782 1.3813 1.2817 1.4871 1.5086 2.1086 1.2365 1.5596 1.6294 1.8949 2.0299 1.9517 2.9571 0.8516 0.8643 0.8905 1.2198 0.9829 1.1914 1.4730 1.1018 1.2650 1.3080 1.2814 1.2713 1.2563 1.4835 1.4515 1.5746 1.3286 1.3562 1.5409 1.4163 6.5991 7.2727 1.6126 1.4101 2.1373 2.4652 1.6111 1.3288 1.3313 1.3623 1.3726 1.3393 1.4095 1.3539 1.7620 2.6347 1.9495 8.6708 8.9432 9.7197 9.4943 11.7555 5.0672 5.1346 5.1937 5.4821 5.4997 5.5172 5.4823 5.6296 5.9053 5.8752 5.9069 5.9270 6.0897 6.1290 6.1525 6.1979 6.2375 6.2207 6.2379 6.2753 6.2854 6.3592 6.3670 6.4231 6.4570 6.5003 6.5205 0.3615 0.2112 0.2566 0.8570 0.0219 0.1731 0.2882 0.7320 0.9263 1.8684 1.9056 0.9889 0.1804 0.1651 2.6950 3.3876 0.8914 2.9618 2.1607 0.2175 3.0020 7.9295 4.4919 3.5620 2.2891 0.1379 0.0568 6.6023 3.0747 1.3877 2.0689 5.3926 5.8668 2.1153 11.8251 2.4037 0.1843 22.3693 4.4674 13.3847 64.9295 36.8095 13.0967 26.3491 33.2688 5.4453 15.4396 21.5691 0.1701 4.0925 0.2904 2.2787 2.3056 7.2002 0.3722 1.1009 5.1242 42.9005 0.8421 0.7096 0.4104 0.3126 2.7751 32.0276 13.0953 10.8333 3.4232 16.6415 7.6224 20.0986 1.1727 5.1769 5.9989 32.3483 1.3881 17.0709 20.2005 31.1334 68.2565 11.0096 0.2937 0.0066 0.0500 1.6155 5.3837 0.9167 0.5770 13.0116 4.5600 8.0928 11.2760 2.1378 3.1689 17.9233 5.9717 6.4828 16.5199 6.1375 14.6319 2.4368 2.6614 0.9574 0.6112 4.8674 21.2261 26.4610 6.6499 2.1695 2.4533 0.6922 21.3448 4.3917 18.4722 4.8598 10.8967 19.0700 28.7763 6.6535 1.7036 2.4436 35.3873 8.9963 56.3058 68.7184 68.4661 115.6490 34.1453 95.4192 22.4412 31.7727 17.2864 7.6204 52.5872 27.7507 4.4829 46.1819 38.6125 36.4564 29.0645 24.4618 1.7118 1.2392 3.8140 4.3309 29.2166 16.8689 31.1797 36.6744 19.2937 6.3907 8 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 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