Gaussian 09 GINC-KIMIK2024 CBGUSER 000072430 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16890.inp" -scrdir="/scratch/" chk=000072430.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072430 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 16 21 15 16 9 10 38 8 16 39 8 11 12 29 9 30 13 15 31 32 33 34 35 36 37 14 40 41 17 18 42 19 43 20 44 22 45 22 46 23 47 48 49 24 25 26 50 27 51 28 52 28 53 54 1.2293 1.3665 1.4321 1.2287 1.2266 1.3877 1.4448 1.0156 1.441 1.3811 1.015 1.5434 1.5318 1.5324 1.0971 1.5273 1.0983 1.5292 1.5135 1.0962 1.0943 1.0961 1.0943 1.0949 1.095 1.0952 1.5094 1.0982 1.099 1.3861 1.386 1.1044 1.3949 1.0861 1.3948 1.0863 1.3949 1.0861 1.3948 1.0861 1.5006 1.0972 1.0972 1.0861 1.3905 1.3904 1.3948 1.0865 1.3948 1.0865 1.395 1.086 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 10 8 8 16 8 8 8 11 11 12 6 6 6 7 7 9 1 1 5 5 5 5 13 13 15 7 7 7 32 32 33 7 7 7 35 35 36 10 10 10 14 14 40 13 13 17 3 3 10 2 2 4 14 14 19 14 14 20 17 17 22 18 18 22 2 2 2 23 23 47 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 10 38 38 16 39 39 11 12 29 12 29 29 7 9 30 9 30 30 5 8 8 13 15 31 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 40 41 40 41 41 17 18 18 10 42 42 4 6 6 19 43 43 20 44 44 22 45 45 22 46 46 23 47 48 47 48 48 20 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 115.8436 123.0068 119.4499 117.5409 123.8488 118.9985 117.0694 111.0481 113.1155 108.9024 109.8321 107.022 106.6394 113.1012 108.0286 107.6205 112.2273 108.7112 106.8724 124.8561 122.9244 112.1935 112.4604 105.8988 109.272 111.4914 110.3484 107.1386 111.9306 110.1182 112.2452 106.8595 108.276 107.1524 110.5684 111.6783 110.6982 108.1372 107.811 107.8063 112.7706 109.9913 110.1854 109.4772 109.1969 104.9197 119.3625 119.3572 121.2803 123.349 119.7622 116.8708 124.5876 109.8077 125.6047 119.3507 121.2951 119.354 119.362 121.1613 119.4764 120.0058 119.9978 119.9964 120.0062 120.0037 119.99 109.0495 109.7059 109.7066 110.2202 110.2226 107.9233 119.995 119.9952 120.0098 119.6866 119.6796 120.6338 119.6814 120.9262 119.3922 119.6863 120.9247 119.3889 119.9941 120.0136 119.9923 119.9949 120.0027 120.0023 120.0095 119.9927 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 10 10 38 38 9 9 9 38 38 38 16 16 16 39 39 39 8 8 39 39 11 11 11 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 11 11 11 29 29 29 6 6 7 7 30 30 5 5 5 15 15 15 31 31 31 5 5 13 13 31 31 10 10 40 40 41 41 13 13 18 18 13 13 17 17 14 14 43 43 14 14 44 44 17 17 45 45 18 18 46 46 2 2 47 47 48 48 21 21 25 25 21 21 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 53 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 16 16 21 21 21 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 6 23 47 48 1 8 1 8 13 15 31 13 15 31 7 9 30 7 9 30 2 4 2 4 6 9 30 6 9 30 6 9 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 5 1 5 1 5 14 40 41 14 40 41 14 40 41 3 42 3 42 3 42 17 18 17 18 17 18 19 43 19 43 20 44 20 44 22 45 22 45 22 46 22 46 20 49 20 49 19 49 19 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 54 0.0108 -179.9901 179.993 -59.2051 59.1876 0.0121 -178.1725 179.4311 1.2466 123.3944 -114.6033 0.4958 -56.0351 65.9672 -178.9337 150.0838 -85.0735 29.9902 -33.3359 91.5068 -153.4295 -179.9892 0.0099 3.3697 -176.6312 65.1814 -57.3523 -175.3505 -58.8411 178.6252 60.627 -177.2171 60.2493 -57.7489 58.1528 176.8675 -63.8472 -175.9762 -57.2615 62.0239 -60.5872 58.1275 177.4128 -55.8947 64.5666 -175.3028 179.4198 -60.1189 60.0117 63.7883 -175.7504 -55.6198 -6.0697 172.1555 119.2922 -62.4825 -121.6245 56.6007 -60.2075 177.2783 62.0865 -178.9809 58.5048 -56.6869 62.0846 -60.4296 -175.6213 173.7903 -7.7585 -63.5891 114.8621 57.2412 -124.3076 90.0047 -89.9774 -147.1933 32.8245 -32.8431 147.1747 -179.9894 0.1113 -0.0077 -179.9069 179.987 0.1396 0.0052 -179.8421 0.0078 179.9613 179.909 -0.1375 -0.0029 -179.9419 179.8471 -0.0919 -0.0056 179.9628 -179.9591 0.0093 0.0031 -179.9653 179.9421 -0.0263 89.9996 -89.9773 -30.487 149.5361 -149.5114 30.5117 -179.9805 -0.1274 -0.0038 179.8492 179.9905 0.1195 0.0139 -179.8571 -0.0051 179.9601 -179.8604 0.1048 -0.015 -179.9646 179.858 -0.0916 0.004 179.9829 -179.9613 0.0177 0.0061 -179.9729 179.9557 -0.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19355 LenP2D= 57658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00109508 0.00000072 0.00000026 0.00000000 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 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 2.40240 2.63995 2.82890 2.36500 2.40246 2.60729 2.77854 1.95725 2.79293 2.58655 1.92982 2.93681 2.92678 2.92284 2.09110 2.95293 2.09618 2.92637 2.91479 2.10150 2.08249 2.08753 2.09662 2.09021 2.09084 2.08831 2.87473 2.09026 2.09152 2.67865 2.68289 2.11263 2.67305 2.07360 2.66793 2.07430 2.67091 2.07183 2.67451 2.07093 2.85491 2.08653 2.08937 2.07094 2.67528 2.68175 2.67261 2.07290 2.66642 2.07093 2.67011 2.07031 2.67557 2.07074 2.07057 2.01915 2.11727 2.06693 2.09531 2.14889 2.07571 2.05854 1.97663 1.93159 1.83771 1.94510 1.86565 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2.72684 1.67291 -1.46189 1.99792 -1.16297 -2.18914 0.93316 -0.14318 2.97912 3.11842 -0.01730 -0.00430 -3.14001 -3.12304 0.00592 -0.00028 3.12868 0.00548 -3.12409 3.14116 0.01159 0.00368 3.13615 -3.12529 0.00718 -0.00201 -3.13410 3.12757 -0.00452 -0.00252 3.12957 -3.13498 -0.00288 2.18439 -0.98313 0.10481 -3.06271 -2.03150 1.08416 3.10773 -0.03726 -0.00828 3.12992 -3.11716 0.04195 -0.00122 -3.12530 0.00975 -3.13952 -3.12845 0.00547 0.00926 -3.13391 3.13320 -0.00996 -0.00166 3.13600 -3.13556 0.00210 -0.00780 3.13773 3.13537 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000037 0.004553 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.674907e-05 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 16 21 15 16 9 10 38 8 16 39 8 11 12 29 9 30 13 15 31 32 33 34 35 36 37 14 40 41 17 18 42 19 43 20 44 22 45 22 46 23 47 48 49 24 25 26 50 27 51 28 52 28 53 54 1.2713 1.397 1.497 1.2515 1.2713 1.3797 1.4703 1.0357 1.478 1.3687 1.0212 1.5541 1.5488 1.5467 1.1066 1.5626 1.1092 1.5486 1.5424 1.1121 1.102 1.1047 1.1095 1.1061 1.1064 1.1051 1.5212 1.1061 1.1068 1.4175 1.4197 1.118 1.4145 1.0973 1.4118 1.0977 1.4134 1.0964 1.4153 1.0959 1.5108 1.1041 1.1056 1.0959 1.4157 1.4191 1.4143 1.0969 1.411 1.0959 1.413 1.0956 1.4159 1.0958 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 16 9 9 10 8 8 16 8 8 8 11 11 12 6 6 6 7 7 9 1 1 5 5 5 5 13 13 15 7 7 7 32 32 33 7 7 7 35 35 36 10 10 10 14 14 40 13 13 17 3 3 10 2 2 4 14 14 19 14 14 20 17 17 22 18 18 22 2 2 2 23 23 47 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 10 38 38 16 39 39 11 12 29 12 29 29 7 9 30 9 30 30 5 8 8 13 15 31 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 40 41 40 41 41 17 18 18 10 42 42 4 6 6 19 43 43 20 44 44 22 45 45 22 46 46 23 47 48 47 48 48 20 49 49 24 25 25 26 50 50 27 51 51 28 52 52 28 53 53 27 54 54 115.6886 121.3106 118.4266 120.0525 123.1223 118.9294 117.9455 113.2525 110.6719 105.2928 111.4462 106.8936 108.945 110.8024 112.0307 106.6668 112.2503 108.4632 106.3036 122.6672 123.5857 113.726 112.6081 109.3535 106.8543 111.9222 110.4107 105.3182 110.8178 109.6569 112.5034 108.099 109.3553 106.2174 111.5791 111.4281 110.423 107.7745 107.8259 107.6415 113.9873 106.4569 108.8112 110.8726 110.2136 106.1388 120.8982 120.6475 118.4452 124.3621 121.7231 113.9136 124.3339 110.3348 125.3313 120.8994 119.2434 119.8563 120.8872 119.6149 119.494 120.1198 119.9628 119.9138 120.1604 119.8411 119.9965 107.8858 108.3993 107.4483 111.8859 112.6929 108.3537 119.4871 120.2807 120.2299 120.2644 120.5369 119.1824 120.5428 119.7095 119.7474 120.3255 119.4567 120.2101 120.0105 119.8847 120.1034 120.2321 119.8462 119.9217 119.7029 120.1461 120.1506 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 21 21 16 16 16 10 10 38 38 9 9 9 38 38 38 16 16 16 39 39 39 8 8 39 39 11 11 11 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 11 11 11 29 29 29 6 6 7 7 30 30 5 5 5 15 15 15 31 31 31 5 5 13 13 31 31 10 10 40 40 41 41 13 13 18 18 13 13 17 17 14 14 43 43 14 14 44 44 17 17 45 45 18 18 46 46 2 2 47 47 48 48 21 21 25 25 21 21 24 24 23 23 50 50 23 23 51 51 24 24 52 52 25 25 53 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 16 16 21 21 21 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 6 23 47 48 1 8 1 8 13 15 31 13 15 31 7 9 30 7 9 30 2 4 2 4 6 9 30 6 9 30 6 9 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 5 1 5 1 5 14 40 41 14 40 41 14 40 41 3 42 3 42 3 42 17 18 17 18 17 18 19 43 19 43 20 44 20 44 22 45 22 45 22 46 22 46 20 49 20 49 19 49 19 49 24 25 24 25 24 25 26 50 26 50 27 51 27 51 28 52 28 52 28 53 28 53 27 54 27 54 26 54 26 3.9701 -175.9493 163.433 -75.2253 41.6727 2.9358 -178.6804 177.6668 -3.9494 148.7753 -86.1312 27.3832 -25.8711 99.2224 -147.2632 154.2669 -79.5267 36.4028 -25.1236 101.0828 -142.9877 -173.4871 6.5945 5.909 -174.0093 54.0545 -72.0296 170.8174 -71.9225 161.9934 44.8404 170.5026 44.4185 -72.7345 52.9899 172.2477 -69.7834 178.553 -62.1892 55.7797 -62.5103 56.7476 174.7165 -58.2065 62.3161 -178.1105 174.8121 -64.6653 54.9081 57.1063 177.6289 -62.7978 -117.1366 64.4967 8.2783 -170.0885 126.7139 -51.6529 -68.9627 168.4849 54.4797 167.3575 44.8051 -69.2001 50.3825 -72.1699 173.8249 -149.6917 30.6982 -24.2013 156.1885 95.7994 -83.8107 114.4908 -66.6241 -125.4084 53.4767 -8.1881 170.697 178.6566 -1.0075 -0.2526 -179.9166 -178.9237 0.3506 -0.0117 179.2626 0.3183 -178.9901 179.9803 0.6719 0.211 179.6884 -179.0641 0.4133 -0.1149 -179.5674 179.1938 -0.2587 -0.1466 179.3061 -179.6231 -0.1704 125.1554 -56.3282 6.0074 -175.4761 -116.3903 62.1261 178.0595 -2.1375 -0.4769 179.3261 -178.6002 2.4098 -0.0679 -179.0579 0.56 -179.8806 -179.243 0.3164 0.5306 -179.5591 179.5129 -0.5767 -0.0946 179.6799 -179.653 0.1214 -0.4482 179.7774 179.6415 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2514265 0.0817581 0.0703182 -14.01798 -10.03444 -10.00177 -9.99576 -9.95535 -9.95187 -9.94565 -9.92878 -9.91336 -9.90948 -9.90887 -9.90349 -9.90311 -9.90261 -9.90248 -9.90159 -9.89883 -9.89814 -9.89784 -9.89711 -9.89638 -9.89535 -9.89421 -1.02384 -0.98737 -0.97338 -0.93597 -0.87134 -0.85796 -0.79006 -0.78851 -0.75597 -0.73050 -0.71100 -0.68727 -0.68185 -0.67826 -0.66129 -0.63458 -0.62784 -0.61082 -0.56214 -0.55617 -0.55260 -0.54771 -0.54346 -0.53300 -0.52731 -0.52627 -0.49832 -0.48527 -0.46737 -0.46237 -0.45391 -0.43660 -0.43540 -0.42880 -0.42340 -0.41808 -0.40961 -0.40660 -0.40118 -0.39900 -0.39444 -0.38377 -0.38076 -0.37862 -0.37611 -0.37123 -0.36787 -0.35941 -0.35655 -0.35233 -0.34886 -0.34719 -0.33849 -0.33159 -0.32956 -0.31955 -0.31804 -0.31458 -0.31145 -0.30373 -0.30258 -0.29966 -0.29533 -0.29083 -0.24512 -0.24093 -0.23386 -0.22957 -0.22607 -0.22376 -0.22065 -0.21842 -0.21004 -0.20856 -0.08900 -0.03973 -0.03605 -0.03290 -0.02846 -0.02361 0.01025 0.03060 0.05256 0.07909 0.08337 0.08967 0.09417 0.09857 0.09952 0.10396 0.10893 0.11188 0.11487 0.11779 0.12189 0.12444 0.13227 0.13433 0.13847 0.14236 0.14281 0.14595 0.14787 0.15182 0.15393 0.15689 0.16186 0.16309 0.17159 0.17595 0.17634 0.17751 0.18149 0.19007 0.19474 0.19836 0.20222 0.20839 0.21242 0.21874 0.22411 0.22811 0.23119 0.23590 0.24244 0.24603 0.25126 0.25633 0.25820 0.26580 0.27528 0.27764 0.28649 0.28897 0.29343 0.29611 0.29885 0.30078 0.30386 0.30908 0.31150 0.31921 0.32324 0.32713 0.32883 0.33507 0.33850 0.34102 0.34527 0.34935 0.35576 0.36217 0.36361 0.37024 0.37386 0.37698 0.37963 0.38205 0.38519 0.39019 0.39562 0.39833 0.40019 0.40631 0.41040 0.41223 0.41594 0.41869 0.42250 0.43456 0.43780 0.43905 0.44368 0.45030 0.45784 0.46223 0.47183 0.47663 0.48636 0.48974 0.49889 0.50780 0.51600 0.51899 0.52539 0.53275 0.53935 0.55118 0.55840 0.56777 0.57496 0.58880 0.59145 0.61052 0.61311 0.62001 0.63346 0.64238 0.65486 0.65666 0.66858 0.67110 0.67536 0.68044 0.68323 0.69486 0.71557 0.72880 0.73626 0.74638 0.75331 0.76314 0.76611 0.78010 0.79672 0.80806 0.82470 0.83147 0.83761 0.85316 0.85885 0.87021 0.87967 0.88503 0.89610 0.89825 0.91878 0.91916 0.92527 0.92962 0.93350 0.93747 0.96269 0.97766 0.98432 0.99595 1.00740 1.01534 1.02128 1.04041 1.05079 1.06159 1.07104 1.07877 1.09416 1.10007 1.10579 1.11339 1.11686 1.12031 1.13395 1.15819 1.16415 1.17475 1.17918 1.18573 1.20269 1.21687 1.23875 1.25085 1.26429 1.31185 1.31503 1.33106 1.34178 1.35822 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0.01760 0.28488 -0.05961 -0.20415 0.28077 -0.08823 -0.05833 0.25738 -0.13266 0.23526 0.16882 0.20776 0.23896 -0.27314 -0.05720 -0.04214 -0.21893 -0.71444 -0.72544 -0.05006 0.32581 0.01008 -0.09522 -0.33355 0.03116 0.04948 -0.02324 0.03638 -0.29359 -0.13340 0.25853 0.45484 -0.16387 0.01269 -0.51554 -0.27193 -0.09563 -0.22045 -0.01777 0.08308 -0.01119 0.06702 -0.01111 -0.32242 -0.09469 -0.15802 -0.05795 0.07070 -0.93053 1.25519 -2.15029 -1.55931 -0.28935 -0.03031 0.03951 0.20005 0.18052 0.27503 -0.68856 -0.08318 -0.01470 -0.26885 0.33418 -0.18905 0.00212 0.28078 0.15087 0.01296 -0.01634 0.08077 -0.10489 -0.07613 0.13273 -0.07883 0.04008 -0.02797 0.05263 -0.00598 -0.00169 0.03061 0.02256 0.07230 0.12144 -0.27646 -0.09938 -0.10774 0.19012 -0.17742 -0.82713 -3.83773 0.04431 -0.09742 -0.03959 0.30137 -0.16051 0.40847 0.02490 -0.36682 0.01006 0.09478 0.36693 0.03638 0.01604 -0.44909 -0.11113 0.18761 -0.36297 -0.17020 -0.16531 -0.08123 -0.03171 0.09448 0.10281 -0.16706 0.15209 0.14539 -0.00477 0.13563 -0.00953 0.09536 0.06308 0.12319 0.44072 -0.65598 -0.12346 -0.43573 -0.31323 -0.37047 0.13057 -0.00813 0.50559 -0.10501 0.80826 -0.21811 0.04639 -0.03358 -0.26685 -0.16979 0.00219 -0.19527 -1.78355 0.26675 0.39766 -0.16072 0.32011 0.01781 0.64913 -0.19966 0.04156 -1.05636 -0.93220 1.36459 0.28543 2.62449 1.53295 -0.19574 -0.02801 -0.74484 -1.04068 -0.31909 0.70455 0.50323 -0.51380 1.33124 -1.56596 0.41440 -0.08372 -0.09647 0.15285 0.06814 0.20955 -0.03433 -0.08529 0.00166 0.01494 -0.00279 0.11130 0.00340 -0.00059 0.00202 -0.00191 -0.00151 -0.08608 0.00276 -0.00176 0.00127 -0.01594 0.04515 -0.00163 0.00023 -0.00164 -0.02808 0.00037 0.00223 0.00210 -0.00096 0.01129 -0.00432 -0.00085 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.0660 -2.2917 -3.4980 4.3156 -162.1924 -154.1310 -163.9822 -0.7325 14.7753 13.4839 -2.0905 5.9709 -3.8803 -0.7325 14.7753 13.4839 242.1541 22.5340 -2.3535 -6.8021 19.0851 -54.9204 50.3538 33.3091 -2.1110 -36.6722 -14817.6592 -4027.8506 -1474.4568 -373.4942 528.7136 -30.4814 12.4308 124.0154 -2.7604 -3510.8919 -2747.3671 -958.4608 314.7286 18.2859 -65.5976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2080950 0.1144911 0.0865192 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= 311 311 312 313 313 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 20264 LenP2D= 60702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.00D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1262.10122141908 -1261.97480326080 0.126418158273 -1262.49970077823 -0.524897517427 -1262.51797373496 -0.018272956728 -1262.68569322244 -0.167719487482 -1262.69778941888 -0.012096196444 -1262.70048874549 -0.002699326611 -1262.70069731254 -0.000208567047 -1262.70073375423 -0.000036441692 -1262.70073310111 0.000000653123 -1262.70073893283 -0.000005831717 -1262.70073627258 0.000002660251 -1262.70074110940 -0.000004836828 -1262.70074122353 -0.000000114123 -1262.70074122725 -0.000000003719 -1262.70074122732 -0.000000000077 -1262.70074122745 -0.000000000129 -1262.70074122742 0.000000000038 -1262.70074123 18 1.258237545378e+03 -7.995490148735e+03 2.949442030502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 4.19409136e-01 -9.01609118e-01 -1.37621209e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009119218 0.013916569 0.040426750 0.010605510 -0.027177404 0.012398719 -0.026922346 -0.000157826 0.025599818 -0.020306689 0.037778447 -0.022576259 0.012401125 0.005090940 0.002968613 0.017073409 -0.007850770 -0.007364920 0.007163226 -0.009112906 0.003286723 0.004227321 0.006750193 -0.005839078 -0.021684658 -0.009055889 -0.034133412 0.000670028 -0.013621307 -0.000519478 -0.005040701 -0.004837574 0.002275697 -0.000247016 0.004358990 -0.002870194 -0.012078790 0.010019017 -0.003094890 -0.017336339 -0.026470228 0.008094413 0.000901181 0.001560744 -0.004335467 -0.013784114 -0.034124837 0.011256046 0.006812241 0.002574851 -0.013830453 0.002265269 0.011273114 0.010763046 0.005234456 0.000715728 -0.012118108 0.001563906 0.009215018 0.008764221 0.014372608 0.022455983 -0.002782956 0.006221524 0.010302109 -0.004027634 -0.022516105 0.002238887 -0.007880374 0.007024593 -0.004419946 -0.009599726 0.000106492 0.003620938 0.012501010 0.008484356 -0.004873984 -0.007997298 0.002073081 0.002396047 0.012288894 0.012102812 -0.002351931 0.004374062 -0.007868271 0.002963685 -0.001413207 -0.000646126 0.004411713 -0.005762060 0.006134990 0.004271882 0.002784961 -0.002586304 0.002685325 0.006355459 -0.000102163 -0.005925407 -0.001518891 0.006888651 -0.000144757 0.002697830 0.000904718 0.003687540 -0.006811252 0.006004398 0.000795931 0.001032179 -0.001922579 -0.006045584 -0.000845549 0.000145846 0.000092504 -0.005308349 0.002334524 -0.001152896 0.004085781 -0.001719917 -0.002482812 0.006527937 -0.001271124 -0.005233551 -0.005198152 0.007015707 -0.007579598 -0.007787251 -0.002516270 -0.005600356 -0.003677745 -0.003565485 -0.002067124 0.005764755 0.003191831 0.000595284 -0.005683952 0.000895683 0.005177298 0.004196612 -0.002195061 0.001967280 -0.005985715 -0.004670258 0.004367902 0.001373536 0.003518893 0.005244148 -0.001789140 -0.003293569 -0.000589170 -0.006041678 -0.005969067 0.002273152 0.002377758 0.004935116 -0.002326976 -0.004001176 0.001589142 0.001366550 0.006303222 0.006261098 -0.000964938 0.002296324 0.040426750 0.010169430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.73835819292 -1262.73829892515 0.000059267776 -1262.73843909762 -0.000140172475 -1262.73842976040 0.000009337218 -1262.73844652320 -0.000016762794 -1262.73844842237 -0.000001899172 -1262.73844972379 -0.000001301416 -1262.73844975030 -0.000000026518 -1262.73844975126 -0.000000000955 -1262.73844975130 -0.000000000036 -1262.73844975129 0.000000000008 -1262.73844975 11 1.256481836790e+03 -8.112933725869e+03 3.008915450884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.687117 22.767817 22.780356 31.485489 31.534565 41.500957 41.510069 41.537864 41.561722 29.115937 29.117224 29.117701 29.117513 22.044823 22.044238 15.958710 15.956954 15.955647 15.957686 15.957801 15.957303 15.955048 15.955647 15.959087 15.954992 15.955928 15.956204 15.955911 15.954516 15.955837 15.955929 15.955471 15.956238 15.954136 15.955319 15.956813 15.956635 2.405801 2.669856 2.442978 2.749345 2.064693 2.072842 1.503785 1.492877 1.505546 1.532488 1.607993 1.606571 1.604105 1.603439 1.656694 1.656337 1.346345 1.545903 1.711390 1.454422 1.442540 1.585022 1.524398 1.478584 1.508724 1.489779 1.672081 1.309466 1.050483 1.089061 1.325932 1.501851 1.239428 1.300257 1.393744 1.617886 1.204011 1.354373 1.438263 1.813385 1.322327 1.619627 1.271361 1.399111 1.210177 1.350470 1.598077 1.812587 1.432026 1.402707 1.442349 1.321377 1.394232 1.530958 1.566302 1.386774 1.226065 1.502698 1.544590 1.365799 1.456442 1.328132 1.338929 1.201834 2.235080 2.134519 2.226442 2.047693 1.141833 1.389057 1.152092 1.329766 2.214032 2.177529 2.015103 1.509623 1.396017 1.419377 1.466786 2.094258 2.353650 1.977204 1.537532 1.347027 1.222756 1.197038 1.516738 1.454768 1.503913 1.338307 1.299995 1.481275 1.240826 1.297352 1.175451 1.352834 1.475609 1.215257 1.330183 1.551401 1.227540 1.305351 1.381992 1.217375 1.289000 1.402456 1.224093 1.354990 1.375287 1.461575 1.291567 1.280104 1.297653 1.576900 1.494258 1.624481 1.507135 1.365274 1.626790 1.210480 1.321767 1.631791 1.437265 1.353956 1.583819 1.407003 1.319006 1.518620 1.518473 1.502000 1.370500 1.398739 1.513364 1.447482 1.596204 1.494796 1.685615 1.379492 1.578494 1.801754 1.529314 1.603101 1.646254 1.549675 1.525453 1.539630 1.602129 1.987280 1.848781 1.952338 1.816233 1.715287 1.756791 1.908426 1.955437 1.765939 1.628260 1.705710 1.623253 1.865963 1.708549 1.787972 2.108817 1.758017 1.872156 1.855999 2.241941 2.033951 2.129561 2.038041 2.080229 2.070542 1.899796 2.023497 2.251078 2.082983 2.248258 2.569072 1.994667 2.141128 2.115911 2.094613 2.924981 2.186377 2.136691 2.298111 2.238946 2.301180 2.128070 2.184899 2.008200 2.064492 2.259353 2.157825 2.294044 2.471117 1.973232 2.886284 2.900307 2.323455 2.239647 2.443083 2.132416 1.894636 2.205763 2.075679 2.317008 2.668646 2.491437 2.510514 2.544787 2.486630 2.455164 2.538226 2.648515 2.808759 2.720613 2.849898 2.744518 2.652167 2.745421 2.697877 2.774950 2.861261 2.828783 2.888359 2.913000 2.920024 2.878210 2.922331 2.860553 2.912977 3.013871 2.981060 2.931516 3.048357 2.975289 2.881581 2.924760 3.012361 2.984134 2.943117 2.831148 2.765848 2.839357 2.728112 2.808306 2.696293 2.658194 2.701364 2.681243 2.691555 2.579462 2.688984 2.628507 2.859535 2.720405 2.809653 2.796104 2.966047 2.860272 2.832520 2.843661 2.913314 2.819818 2.904380 2.842161 3.172576 2.915210 3.487233 3.141348 3.709965 4.954019 5.103448 5.161437 5.292018 57.408363 57.408674 57.396727 57.407966 57.404469 57.409361 57.408204 57.407389 57.406049 57.406328 57.398491 57.400367 57.396698 57.398648 57.387919 57.396632 57.376855 57.392961 57.389951 57.394044 57.381584 57.382263 80.073148 80.072829 105.846443 105.846684 105.843270 105.843911 1.256481836790D+03 PT53068.500S Wed Jun 7 23:02:44 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13246 0.85921 0.97284 0.84310 1.27191 1.04162 1.08830 0.40254 0.34886 0.24504 1.13227 0.85940 0.94516 0.86332 1.03497 1.15854 1.27460 0.20587 0.34176 0.44988 1.13253 0.85914 0.98153 0.84312 1.02257 1.33414 1.01801 0.26383 0.43360 0.26854 1.13244 0.85926 0.96938 0.84201 1.23246 1.10787 1.07249 0.39957 0.27811 0.37209 1.15911 0.83112 0.81893 0.72250 0.96946 1.15775 1.00595 0.09759 0.45739 0.18190 1.15903 0.83125 0.81569 0.70011 0.98162 0.99783 1.17124 0.14871 0.17299 0.41113 1.17431 0.81410 0.72539 0.54632 0.90769 0.84266 0.87545 0.15404 0.02748 0.02339 1.17425 0.81399 0.72566 0.62560 0.78859 0.92185 0.92866 0.04879 0.06718 0.14758 1.17449 0.81394 0.79050 0.22264 0.86446 0.76163 0.87819 0.05548 0.14193 0.06298 1.17426 0.81404 0.73872 0.53943 0.85193 0.89445 0.89787 0.03273 0.02815 0.12408 1.17420 0.81428 0.72364 0.69654 0.92385 0.90935 0.89610 0.22188 0.19653 0.15621 1.17422 0.81429 0.72554 0.68586 0.91340 0.91993 0.89023 0.19772 0.20481 0.16918 1.17422 0.81408 0.72222 0.71060 0.89857 0.87145 0.92915 0.16261 0.11956 0.25986 1.17434 0.81393 0.75818 0.34228 0.81492 0.88375 0.91636 0.06398 -0.11767 -0.20502 1.17468 0.81381 0.80731 0.46497 0.76596 0.94459 0.76774 0.09900 0.15079 0.12186 1.17441 0.81432 0.80012 0.10188 0.82593 0.87840 0.80878 0.08971 0.08961 0.13708 1.17434 0.81400 0.75360 0.51896 0.81990 0.90608 0.91488 0.19048 0.18823 0.12617 1.17434 0.81401 0.75249 0.53197 0.82009 0.89890 0.92321 0.21747 0.07536 0.21210 1.17438 0.81410 0.75765 0.50534 0.80394 0.89214 0.92716 0.18448 0.01140 0.15033 1.17438 0.81411 0.75709 0.50425 0.80099 0.90775 0.91518 0.16411 0.13073 0.05891 1.17429 0.81412 0.74356 0.67536 0.86216 0.79263 0.98302 0.07086 0.09162 0.21624 1.17438 0.81414 0.75627 0.51752 0.81162 0.91039 0.90374 0.20703 0.13355 0.00919 1.17433 0.81391 0.75798 0.35823 0.90177 0.79866 0.91863 -0.16154 0.14841 -0.19621 1.17436 0.81401 0.75491 0.52929 0.91746 0.78131 0.93491 0.05800 0.22452 0.21833 1.17436 0.81401 0.75524 0.53156 0.92764 0.78476 0.92081 0.14527 0.23824 0.11101 1.17438 0.81411 0.75660 0.50082 0.92429 0.78103 0.92028 0.08875 0.23207 0.04012 1.17438 0.81411 0.75677 0.50157 0.91278 0.77794 0.93469 -0.01134 0.21220 0.15866 1.17439 0.81414 0.75690 0.51250 0.93225 0.77843 0.91306 0.14198 0.20913 0.00577 0.52311 0.28685 0.51361 0.19779 0.50633 0.17759 0.51550 0.24018 0.51396 0.26387 0.51644 0.27506 0.51528 0.26395 0.51299 0.26376 0.51417 0.26683 0.50078 0.20746 0.49387 0.18806 0.51248 0.22926 0.51706 0.26724 0.51679 0.30672 0.52276 0.25473 0.52057 0.23670 0.52052 0.25141 0.52079 0.24925 0.51728 0.25997 0.51641 0.25306 0.52020 0.24717 0.52033 0.23816 0.51963 0.23368 0.52078 0.24731 0.52054 0.24617 0.52040 0.24500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205871 -0.265774 -0.157019 -0.265674 -0.401709 -0.389595 -0.090830 -0.242136 0.233768 -0.095645 -0.712577 -0.695179 -0.662321 0.554953 -0.110707 0.279758 -0.406655 -0.419942 -0.220934 -0.227496 -0.423857 -0.237834 0.485835 -0.407082 -0.402911 -0.232441 -0.231752 -0.238541 0.190042 0.288604 0.316078 0.244323 0.222165 0.208500 0.220772 0.223251 0.219005 0.291755 0.318066 0.258253 0.215696 0.176486 0.222509 0.242727 0.228073 0.229959 0.222749 0.230539 0.232625 0.241505 0.246682 0.231907 0.233288 0.234607 0.00000 -14.02742 -10.06027 -10.00474 -9.99329 -9.96883 -9.96335 -9.95588 -9.92818 -9.92026 -9.91889 -9.91841 -9.91745 -9.91715 -9.91668 -9.91489 -9.91225 -9.91022 -9.91004 -9.90941 -9.90785 -9.90782 -9.89189 -9.88826 -1.02168 -0.96931 -0.95365 -0.93967 -0.87224 -0.85121 -0.78948 -0.78175 -0.74429 -0.72483 -0.71431 -0.68517 -0.68251 -0.67731 -0.65800 -0.63236 -0.62296 -0.60971 -0.56826 -0.55765 -0.55127 -0.54760 -0.53806 -0.53246 -0.52636 -0.51935 -0.49608 -0.48150 -0.47248 -0.46335 -0.44965 -0.44572 -0.43825 -0.43052 -0.42083 -0.41115 -0.40610 -0.40552 -0.40368 -0.40169 -0.39132 -0.38876 -0.38406 -0.38271 -0.37590 -0.36983 -0.36692 -0.36186 -0.35776 -0.34836 -0.34602 -0.34144 -0.33592 -0.33200 -0.32716 -0.32273 -0.31851 -0.31068 -0.30992 -0.30672 -0.30324 -0.30026 -0.29927 -0.29752 -0.26620 -0.25535 -0.24573 -0.24078 -0.23727 -0.23151 -0.22954 -0.22474 -0.20629 -0.20115 -0.08493 -0.05630 -0.04908 -0.04205 -0.04005 -0.03811 -0.02345 0.04062 0.05579 0.06216 0.07378 0.08356 0.08684 0.08698 0.09303 0.09941 0.10264 0.10716 0.10883 0.11364 0.11618 0.12274 0.12549 0.12800 0.12940 0.13187 0.13478 0.13779 0.14143 0.14605 0.14944 0.15159 0.15533 0.15576 0.15918 0.16579 0.17258 0.17473 0.18099 0.18683 0.18960 0.19450 0.20319 0.20832 0.21101 0.21465 0.21758 0.22281 0.22602 0.22912 0.23349 0.23968 0.24955 0.25286 0.25560 0.26176 0.26600 0.27203 0.27463 0.27531 0.27905 0.28060 0.28953 0.29302 0.29868 0.29987 0.30684 0.30960 0.32098 0.32556 0.32813 0.33155 0.33409 0.33915 0.34689 0.34990 0.35134 0.35226 0.35634 0.36186 0.36469 0.36923 0.37032 0.37186 0.37284 0.38546 0.38772 0.39290 0.39876 0.40123 0.40473 0.41111 0.41544 0.41848 0.42166 0.42536 0.43288 0.43601 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0.51595 0.24948 0.51347 0.23320 0.51572 0.25405 0.51583 0.25421 0.51557 0.25267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268438 -0.291868 -0.186038 -0.342485 -0.410990 -0.383625 -0.096919 -0.211463 0.215096 -0.074320 -0.732718 -0.706540 -0.653551 0.528641 -0.085492 0.336108 -0.440564 -0.391413 -0.213543 -0.231789 -0.417746 -0.260609 0.473023 -0.444978 -0.348740 -0.219526 -0.232458 -0.236122 0.235411 0.270741 0.284283 0.279893 0.223240 0.179505 0.216121 0.212202 0.222976 0.366176 0.336310 0.258519 0.227682 0.203110 0.235241 0.231225 0.231839 0.226619 0.236034 0.241548 0.230535 0.234572 0.253328 0.230237 0.229962 0.231757 0.00000 2.16591275e+00 -1.79335197e-01 1.35063100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5052 -0.4558 0.3433 5.5347 -181.1426 -161.7739 -159.2565 6.4524 -4.6958 7.4442 -13.7516 5.6171 8.1345 6.4524 -4.6958 7.4442 333.9110 -47.9063 120.2724 43.0154 46.0197 61.1977 49.8523 28.0446 19.9256 -19.4186 -10308.3408 -5733.6945 -1749.6451 -445.3475 -377.2716 -853.5600 -516.5149 -49.9698 -464.7805 -2644.6216 -1834.4596 -1225.5182 -45.3324 109.6321 -237.5849 0 -1262.7384498 4.22E-9 6.084E-5 -10.2239697,4.1761553,6.0478145,4.797175,-3.4911936,5.5345787 C01 [X(C22H26N2O4)] 2.1659128 -0.1793352 0.1350631 @ -0.000015292 -0.000034709 0.000065204 0.000120181 0.000195773 -0.000122977 0.000070588 -0.000037328 0.000062016 -0.000044919 0.000088726 -0.000068090 -0.000094119 0.000064571 -0.000029682 0.000121585 0.000125880 -0.000080618 0.000037754 0.000073541 -0.000049129 -0.000134738 -0.000217841 0.000082181 0.000031565 0.000031903 -0.000097837 0.000101041 -0.000108521 0.000101632 0.000025934 0.000032677 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0.000056432 0.000030438 0.000008403 -0.000028065 0.000017465 0.000046317 -0.000010845 -0.000018822 0.000016492 0.000032473 0.000007144 0.000022585 0.000012892 -0.000005398 -0.000000532 -0.000023931 0.000038422 -0.000021169 0.000008152 0.000012055 0.000023567 0.000026971 -0.000023211 -0.000014844 -0.000007510 0.000005948 0.000002044 0.000010215 -0.000033625 0.000005353 0.000016484 0.000023710 0.000022242 0.000016227 -0.000002866 -0.000000380 -0.000014603 0.000006752 -0.000014399 -0.000035663 0.000013283 -0.000015221 0.000006229 0.000001576 -0.000004293 -0.000006249 0.000000018 -0.000004897 0.000007200 -0.000000318 -0.000010685 356.2463999999997 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000072430 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11340.inp" -scrdir="/scratch/" chk=000072430-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072430 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000084 0.077767 0.023547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.995462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.7979554955 332 776 332 102 102 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 54 54 54 1.00e+00 60 F C22H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:11,12,22,28,19,20,26,27,17,18,24,25,13,15,21,7,14,23,10,8,9,16,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1/rA:54O1OO1O1NNCCC3CCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s5s8;s5;s7;s7;s10;s13;s3s10;s2s4s6;s14;s14;s17;s18;s2;s19s20;s21;s23;s23;s24;s25;s26s27;s7;s8;s10;s11;s11;s11;s12;s12;s12;s5;s6;s13;s13;s15;s17;s18;s19;s20;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2080950 0.1144911 0.0865192 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= 24310 NPrTT= 123922 LenC2= 20264 LenP2D= 60702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.00D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 314 314 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1262.18309084818 -1262.01134724281 0.171743605375 -1262.51760721730 -0.506259974491 -1262.57022176465 -0.052614547350 -1262.72565304487 -0.155431280226 -1262.73469010237 -0.009037057493 -1262.73814730809 -0.003457205724 -1262.73841642355 -0.000269115459 -1262.73845196079 -0.000035537238 -1262.73846566161 -0.000013700817 -1262.73847400460 -0.000008342993 -1262.73846872310 0.000005281502 -1262.73847639157 -0.000007668474 -1262.73847658531 -0.000000193742 -1262.73847658920 -0.000000003890 -1262.73847658957 -0.000000000370 -1262.73847658966 -0.000000000091 -1262.73847658967 -0.000000000002 -1262.73847659 18 1.256481600505e+03 -8.112933334816e+03 3.008915302226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.00D+02 7.06D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.38D+02 1.92D+00. 162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 4.57D-01 5.85D-02. 162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.51D-04 9.53D-04. 107 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 3.55D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.73D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.00D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 766 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.070 4.370 213.772 -5.111 -14.807 227.555 550.939 -5.610 323.812 -1.704 -32.317 484.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11307S Wed Jun 7 23:50:17 2017 -18.81349 -18.77737 -18.76421 -18.74101 -14.04610 -14.02741 -10.06029 -10.00474 -9.99330 -9.96883 -9.96335 -9.95589 -9.92817 -9.92026 -9.91889 -9.91841 -9.91745 -9.91715 -9.91668 -9.91489 -9.91226 -9.91022 -9.91004 -9.90941 -9.90785 -9.90781 -9.89189 -9.88826 -1.02168 -0.96931 -0.95364 -0.93968 -0.87225 -0.85121 -0.78948 -0.78174 -0.74429 -0.72483 -0.71431 -0.68516 -0.68251 -0.67731 -0.65800 -0.63236 -0.62296 -0.60971 -0.56826 -0.55765 -0.55127 -0.54760 -0.53806 -0.53246 -0.52636 -0.51936 -0.49608 -0.48150 -0.47248 -0.46335 -0.44965 -0.44572 -0.43825 -0.43052 -0.42083 -0.41115 -0.40610 -0.40552 -0.40368 -0.40169 -0.39132 -0.38876 -0.38406 -0.38271 -0.37589 -0.36983 -0.36692 -0.36186 -0.35776 -0.34836 -0.34602 -0.34143 -0.33593 -0.33200 -0.32716 -0.32273 -0.31851 -0.31068 -0.30993 -0.30672 -0.30323 -0.30026 -0.29927 -0.29752 -0.26620 -0.25535 -0.24574 -0.24077 -0.23727 -0.23151 -0.22953 -0.22473 -0.20629 -0.20115 -0.08493 -0.05630 -0.04908 -0.04204 -0.04005 -0.03811 -0.02345 0.04062 0.05579 0.06213 0.07378 0.08355 0.08684 0.08698 0.09303 0.09940 0.10264 0.10717 0.10882 0.11364 0.11618 0.12274 0.12548 0.12800 0.12939 0.13188 0.13478 0.13779 0.14143 0.14606 0.14944 0.15159 0.15535 0.15576 0.15917 0.16578 0.17257 0.17474 0.18100 0.18683 0.18960 0.19451 0.20318 0.20835 0.21101 0.21465 0.21759 0.22281 0.22602 0.22913 0.23351 0.23967 0.24957 0.25286 0.25560 0.26175 0.26600 0.27202 0.27464 0.27531 0.27904 0.28058 0.28952 0.29304 0.29866 0.29986 0.30683 0.30960 0.32099 0.32554 0.32813 0.33155 0.33408 0.33915 0.34690 0.34991 0.35137 0.35227 0.35635 0.36187 0.36470 0.36921 0.37028 0.37185 0.37287 0.38546 0.38768 0.39289 0.39876 0.40116 0.40475 0.41109 0.41543 0.41847 0.42167 0.42536 0.43287 0.43601 0.43791 0.44929 0.45513 0.45796 0.46196 0.46496 0.47485 0.47993 0.48582 0.48902 0.49084 0.50276 0.50720 0.51154 0.51829 0.53641 0.54861 0.55312 0.57070 0.57537 0.58358 0.58960 0.60106 0.60984 0.61479 0.61828 0.62116 0.63382 0.64484 0.64871 0.65792 0.66292 0.68128 0.69322 0.70152 0.70258 0.71422 0.73085 0.74542 0.76031 0.77206 0.78158 0.79417 0.81910 0.82651 0.83845 0.84185 0.85198 0.86940 0.87743 0.88544 0.89698 0.90023 0.91246 0.91415 0.92702 0.93664 0.94848 0.95380 0.96717 0.97234 0.98237 0.98929 1.00313 1.00689 1.02129 1.02592 1.03229 1.04524 1.05341 1.05492 1.06755 1.07959 1.09491 1.10951 1.12048 1.12896 1.14022 1.14460 1.15909 1.16995 1.18126 1.18613 1.19603 1.20423 1.24540 1.25031 1.25908 1.26764 1.30351 1.31498 1.32212 1.34036 1.35580 1.39601 1.40118 1.47866 1.48305 1.50787 1.55209 1.64734 1.68340 1.72192 1.73989 22.30326 22.30927 22.35995 22.43861 22.46271 22.51452 22.52956 22.53683 22.54409 22.56008 22.58918 22.60162 22.63319 22.64133 22.64590 22.64623 22.66724 22.67102 22.67513 22.68712 22.76782 22.78036 31.48548 31.53457 41.50096 41.51007 41.53785 41.56173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268446 -0.291852 -0.186028 -0.342423 -0.411108 -0.383605 -0.097068 -0.211378 0.215250 -0.074527 -0.732620 -0.706537 -0.653575 0.528560 -0.085419 0.335876 -0.440286 -0.391562 -0.213624 -0.231726 -0.417539 -0.260615 0.472874 -0.444966 -0.348628 -0.219572 -0.232383 -0.236130 0.235465 0.270730 0.284320 0.279905 0.223236 0.179486 0.216124 0.212194 0.222979 0.366209 0.336312 0.258570 0.227719 0.203096 0.235152 0.231254 0.231859 0.226609 0.235998 0.241510 0.230524 0.234546 0.253323 0.230241 0.229927 0.231770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.268446 -0.291852 -0.186028 -0.342423 -0.044898 -0.047293 0.138397 0.059351 0.215250 0.209793 -0.049993 -0.055241 -0.167286 0.528560 0.117677 0.335876 -0.205134 -0.160309 0.018235 -0.005118 0.059970 -0.030091 0.472874 -0.210420 -0.095305 0.010669 -0.002455 -0.004360 0.00000 -1.96662333e+00 8.85152394e-01 3.00131330e-01 3.29069678e+02 4.37033229e+00 2.13771596e+02 -5.11055296e+00 -1.48065188e+01 2.27555370e+02 -20.9540 -7.7114 -6.8768 0.0006 0.0006 0.0008 2.5727 7.5346 10.7758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.3198 -4.0111 10.4950 22.7953 37.2194 39.5030 44.5095 50.8449 55.6700 75.7598 92.1820 101.8463 109.0631 111.6928 132.9368 146.0540 163.4008 173.7656 209.2623 220.9602 230.7999 233.1515 253.0925 262.2297 278.6120 295.9428 303.1958 339.3524 359.3203 390.5607 401.7432 404.6528 412.8802 437.7761 454.1556 487.6613 509.0801 537.4171 557.0775 570.9081 585.5973 616.7718 616.9456 633.9665 661.4523 690.6765 698.6225 701.3858 704.7159 742.2358 750.8783 776.3134 797.0970 802.5616 820.7542 830.2942 844.6359 849.1076 854.8311 868.1733 888.9851 908.2718 915.7784 919.3263 925.6889 960.6672 964.4907 972.2277 977.9618 982.1958 989.6072 990.7362 993.4138 996.6736 999.3649 1010.8985 1027.2890 1027.7147 1045.9584 1067.9046 1088.6106 1092.1185 1104.3628 1126.2081 1157.9570 1172.7025 1173.7505 1187.7915 1189.1191 1193.9917 1195.5083 1196.7147 1207.9926 1217.9787 1227.0527 1234.0284 1256.7071 1271.4035 1300.3431 1314.1789 1322.0184 1322.8676 1326.1491 1341.8621 1351.4282 1357.5405 1366.2243 1382.4384 1383.3322 1387.6227 1399.2206 1440.9833 1441.1320 1463.4444 1469.3422 1471.0488 1474.2220 1477.6561 1484.7149 1487.0485 1488.2244 1501.4827 1517.6923 1592.6712 1595.6209 1601.3584 1614.9670 1617.7471 1629.2465 1638.7942 2904.2520 2955.4577 2964.2787 2974.1581 2984.2014 2996.9325 3006.3756 3016.6447 3052.8824 3056.9751 3068.4170 3069.2433 3076.7911 3105.7619 3113.2569 3114.2908 3120.3252 3127.3065 3130.4013 3139.9147 3142.2545 3150.8385 3160.8702 3165.7398 3308.0598 3560.0162 3.8093 5.4468 5.0941 4.9887 5.6062 5.4497 4.1021 6.9000 4.8774 3.1755 4.0439 5.8307 3.7772 3.4652 4.9958 4.7901 5.3777 4.4652 1.3964 3.1414 4.3626 1.3335 2.5815 4.9346 5.1180 3.1896 3.1611 2.4488 4.0935 2.7202 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