Gaussian 09 GINC-KIMIK2020 CBGUSER 000088585 EM64L-G09RevD.01 16-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 358.24239999999975 0 1 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27821.inp" -scrdir="/scratch/" chk=000088585.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 000088585 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 13 14 15 16 8 9 12 10 13 14 11 15 16 10 29 30 11 31 32 33 34 35 36 37 38 39 17 18 19 20 18 21 22 20 23 24 25 40 26 41 27 42 28 43 26 44 45 28 46 47 1.2171 1.2169 1.2171 1.2171 1.4575 1.4643 1.4641 1.4492 1.3791 1.379 1.4436 1.3824 1.3821 1.5233 1.0983 1.0932 1.5233 1.0986 1.0979 1.0963 1.0938 1.096 1.0921 1.097 1.0961 1.0941 1.4624 1.4626 1.4624 1.4625 1.387 1.3797 1.3798 1.3871 1.3796 1.3798 1.3978 1.0836 1.3978 1.0836 1.3978 1.0837 1.3977 1.0836 1.4099 1.087 1.087 1.4099 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 13 11 11 15 5 5 5 10 10 29 5 5 5 11 11 31 6 6 6 8 8 33 7 7 7 9 9 35 5 5 5 37 37 38 1 1 6 2 2 6 3 3 7 4 4 7 13 13 18 14 14 17 15 15 20 16 16 19 17 17 25 18 18 26 19 19 27 20 20 28 21 21 26 22 22 25 23 23 28 24 24 27 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 12 12 13 14 14 15 16 16 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 6 17 17 6 18 18 7 19 19 7 20 20 18 21 21 17 22 22 20 23 23 19 24 24 25 40 40 26 41 41 27 42 42 28 43 43 26 44 44 25 45 45 28 46 46 27 47 47 110.6372 110.6341 110.2569 123.7248 123.7289 112.5462 123.9259 123.9279 112.1462 110.3762 111.6059 112.0756 110.5844 104.9384 107.0198 110.3696 111.0848 109.6014 110.2001 108.7355 106.7544 109.633 108.7645 106.4504 110.6567 112.2395 108.9573 109.6204 108.8944 105.3252 110.6656 113.002 109.1374 110.3794 112.4673 111.944 107.6216 104.8272 109.2378 130.1428 124.1875 105.6696 130.3398 124.0044 105.6557 129.9414 124.1864 105.8721 130.1401 123.9967 105.863 108.0541 129.9875 121.9583 108.0725 129.982 121.9455 108.0497 129.9935 121.9567 108.0671 129.9918 121.941 117.1039 121.9754 120.9207 117.1091 121.9729 120.9179 117.1054 121.9671 120.9275 117.1089 121.9629 120.9281 120.9432 119.6678 119.389 120.9399 119.6655 119.3945 120.9428 119.6614 119.3958 120.9451 119.6645 119.3904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 15 16 16 16 11 11 16 16 11 11 15 15 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 6 6 2 2 6 6 3 3 7 7 4 4 7 7 13 13 21 21 13 13 18 18 14 14 17 17 15 15 23 23 15 15 20 20 16 16 19 19 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 44 23 23 46 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 27 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 28 28 28 28 10 29 30 10 29 30 11 31 32 11 31 32 37 38 39 37 38 39 8 33 34 8 33 34 1 17 1 17 2 18 2 18 9 35 36 9 35 36 3 19 3 19 4 20 4 20 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 25 40 25 40 26 41 26 41 16 24 16 24 27 42 27 42 28 43 28 43 26 44 26 44 25 45 25 45 28 46 28 46 27 47 27 47 22 45 22 45 24 47 24 47 -175.8693 60.7294 -59.2938 61.641 -61.7603 178.2165 58.9206 -63.6215 178.6512 -178.3698 59.0881 -58.6391 171.9915 51.7865 -71.6501 49.2801 -70.9249 165.6385 -91.3178 29.7975 147.0594 88.6724 -150.2122 -32.9504 -0.3142 179.5625 179.6946 -0.4287 0.3275 -179.5616 -179.6813 0.4297 -91.32 29.8793 146.8206 88.683 -150.1176 -33.1764 -0.3049 179.5704 179.6924 -0.4324 0.3057 -179.5701 -179.6915 0.4326 178.8336 58.8674 -63.0869 -57.1741 -177.1403 60.9054 57.9007 -62.0656 175.9802 178.8342 58.7092 -64.0264 -58.1065 -178.2315 59.0329 58.582 -61.5429 175.7215 -179.8647 0.0535 0.2493 -179.8325 179.85 -0.0579 -0.252 179.8401 -179.8622 0.0538 0.2535 -179.8306 179.8602 -0.0525 -0.2543 179.833 0.0017 179.9185 -179.9245 -0.0077 -179.937 0.0729 -0.0287 179.9813 179.9267 -0.0672 0.0299 -179.964 0.0005 179.9217 -179.9236 -0.0024 -179.9342 0.0729 -0.0284 179.9787 179.9223 -0.0758 0.0201 -179.978 0.0422 -179.9851 -179.9677 0.0051 -0.0158 179.9866 179.9782 -0.0195 0.0413 -179.9943 -179.9657 -0.0013 -0.0067 179.9985 179.9914 -0.0034 -0.0206 179.9771 -179.9934 0.0042 -0.0245 179.9703 -179.989 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 16143 LenP2D= 49345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.34D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00157 0.00289 0.00447 0.00529 0.00851 0.01039 0.01451 0.01475 0.01604 0.01668 0.01714 0.01741 0.01954 0.01967 0.01977 0.01999 0.02016 0.02020 0.02032 0.02064 0.02064 0.02069 0.02110 0.02196 0.02234 0.02234 0.02244 0.02247 0.02257 0.02259 0.03860 0.03863 0.04270 0.04436 0.04475 0.04668 0.04781 0.05517 0.05525 0.05709 0.05743 0.07100 0.07466 0.09146 0.09182 0.09503 0.09538 0.12562 0.12680 0.12704 0.12930 0.15868 0.15983 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16032 0.16293 0.19160 0.20050 0.21554 0.21896 0.21999 0.22001 0.22490 0.22618 0.22881 0.23625 0.24516 0.24529 0.24826 0.24943 0.24970 0.24998 0.25001 0.25006 0.25009 0.25013 0.25186 0.26089 0.30213 0.30404 0.33741 0.33824 0.33961 0.34039 0.34089 0.34098 0.34143 0.34362 0.34444 0.34523 0.34599 0.34626 0.34823 0.35160 0.35161 0.35166 0.35176 0.35554 0.35562 0.35566 0.35603 0.36191 0.36276 0.36967 0.37498 0.38463 0.39456 0.39949 0.40020 0.41140 0.42929 0.42934 0.43190 0.43841 0.45575 0.45625 0.46965 0.47502 0.47893 0.47994 0.48038 0.48138 0.48873 0.49588 0.93127 0.96559 0.96664 0.96734 RFO step: Lambda=-1.58814495D-08. 1 2 0.00101352 0.00000052 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.37402 2.37434 2.37369 2.37427 2.79495 2.79337 2.79311 2.77541 2.69538 2.69493 2.77684 2.69585 2.69489 2.93032 2.10930 2.08680 2.92984 2.11039 2.08813 2.08419 2.08511 2.08339 2.08608 2.08623 2.11227 2.08615 2.83245 2.83420 2.83391 2.83350 2.67722 2.64989 2.65083 2.67674 2.65040 2.65044 2.68281 2.06819 2.68295 2.06826 2.68288 2.06823 2.68286 2.06827 2.67950 2.06972 2.06981 2.67966 2.06977 2.06981 1.99161 1.97660 1.98419 2.15810 2.16992 1.95498 2.16719 2.16142 1.95439 1.93312 1.95295 1.90954 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0.00010 0.00019 -0.00004 0.00005 0.00010 0.00010 -0.00015 -0.00015 -0.00011 -0.00022 0.00010 -0.00001 -0.00006 -0.00003 0.00006 0.00009 0.00012 0.00012 0.00004 0.00004 -0.00012 -0.00008 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00010 -0.00013 0.00000 -0.00003 0.00015 0.00010 0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 2.37402 2.37438 2.37370 2.37430 2.79499 2.79332 2.79315 2.77541 2.69545 2.69498 2.77685 2.69589 2.69495 2.93030 2.10932 2.08677 2.92987 2.11042 2.08813 2.08418 2.08510 2.08339 2.08606 2.08621 2.11228 2.08613 2.83239 2.83414 2.83386 2.83343 2.67722 2.64989 2.65082 2.67675 2.65039 2.65043 2.68281 2.06818 2.68294 2.06826 2.68287 2.06823 2.68286 2.06827 2.67949 2.06971 2.06981 2.67964 2.06976 2.06980 1.99158 1.97649 1.98410 2.15813 2.16993 1.95495 2.16726 2.16138 1.95437 1.93313 1.95292 1.90958 1.90511 1.89163 1.86944 1.93304 1.96581 1.89268 1.90480 1.89174 1.87343 1.95231 1.89698 1.87501 1.90117 1.93243 1.90513 1.94955 1.89052 1.88117 1.90965 1.92998 1.90190 1.91513 1.97596 1.92162 1.89166 1.87836 1.87819 2.17932 2.26131 1.84254 2.18098 2.26001 1.84218 2.18240 2.25855 1.84224 2.18022 2.25984 1.84312 1.89277 2.26966 2.12076 1.89233 2.27215 2.11870 1.89287 2.27043 2.11988 1.89211 2.27143 2.11965 2.05145 2.10810 2.12364 2.05177 2.10849 2.12292 2.05165 2.10812 2.12341 2.05170 2.10829 2.12319 2.11149 2.08853 2.08317 2.11220 2.08793 2.08306 2.11169 2.08834 2.08315 2.11181 2.08823 2.08314 -2.51738 1.63579 -0.43317 1.45931 -0.67071 -2.73967 1.35514 -0.78352 -2.85431 -2.62521 1.51931 -0.55148 -2.98800 1.17943 -0.92369 0.98504 -1.13071 3.04935 -1.46029 0.63951 2.69879 1.65970 -2.52368 -0.46441 -0.02047 3.12605 3.14037 0.00370 0.02189 -3.12539 -3.13910 -0.00319 -1.61804 0.48634 2.54170 1.50155 -2.67725 -0.62190 -0.01144 3.13225 -3.13333 0.01036 0.01246 -3.13232 3.13442 -0.01035 3.12368 1.02632 -1.06878 -1.00176 -3.09911 1.08897 1.02871 -1.06865 3.11944 -3.06307 1.12695 -0.96805 -0.88928 -2.98246 1.20574 1.14582 -0.94736 -3.04235 -3.13908 0.00223 -0.00273 3.13858 3.13689 -0.00324 0.00133 -3.13880 3.13769 -0.00558 -0.00613 3.13379 -3.13889 0.00410 0.00609 -3.13412 0.00086 3.14115 -3.14047 -0.00019 3.14139 0.00054 -0.00052 -3.14136 3.14064 -0.00089 0.00067 -3.14086 0.00003 3.14037 -3.14006 0.00029 -3.14025 0.00037 -0.00053 3.14009 3.14014 -0.00024 0.00009 -3.14029 0.00072 -3.14049 3.14156 0.00035 -0.00046 3.14091 3.14107 -0.00075 0.00040 3.14152 -3.14021 0.00091 -0.00022 -3.14134 3.14015 -0.00097 -0.00024 3.14158 3.14098 -0.00039 -0.00003 3.14110 -3.14115 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004795 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886416e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 13 14 15 16 8 9 12 10 13 14 11 15 16 10 29 30 11 31 32 33 34 35 36 37 38 39 17 18 19 20 18 21 22 20 23 24 25 40 26 41 27 42 28 43 26 44 45 28 46 47 1.2563 1.2564 1.2561 1.2564 1.479 1.4782 1.478 1.4687 1.4263 1.4261 1.4694 1.4266 1.4261 1.5507 1.1162 1.1043 1.5504 1.1168 1.105 1.1029 1.1034 1.1025 1.1039 1.104 1.1178 1.1039 1.4989 1.4998 1.4996 1.4994 1.4167 1.4023 1.4028 1.4165 1.4025 1.4026 1.4197 1.0944 1.4198 1.0945 1.4197 1.0945 1.4197 1.0945 1.4179 1.0952 1.0953 1.418 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 13 11 11 15 5 5 5 10 10 29 5 5 5 11 11 31 6 6 6 8 8 33 7 7 7 9 9 35 5 5 5 37 37 38 1 1 6 2 2 6 3 3 7 4 4 7 13 13 18 14 14 17 15 15 20 16 16 19 17 17 25 18 18 26 19 19 27 20 20 28 21 21 26 22 22 25 23 23 28 24 24 27 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 12 12 13 14 14 15 16 16 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 6 17 17 6 18 18 7 19 19 7 20 20 18 21 21 17 22 22 20 23 23 19 24 24 25 40 40 26 41 41 27 42 42 28 43 43 26 44 44 25 45 45 28 46 46 27 47 47 114.1109 113.2509 113.6855 123.6502 124.3274 112.0124 124.1711 123.8401 111.9785 110.7597 111.8959 109.4084 109.1572 108.3818 107.1106 110.7472 112.6315 108.4445 109.1377 108.3953 107.3403 111.86 108.6898 107.4315 108.9253 110.7226 109.1538 111.7073 108.32 107.7872 109.4131 110.5711 108.9697 109.7294 113.2168 110.0998 108.3827 107.6208 107.6126 124.8674 129.5616 105.5703 124.9627 129.4876 105.5487 125.0439 129.403 105.5529 124.9203 129.4763 105.6031 108.4463 130.0422 121.5115 108.4219 130.1847 121.3934 108.453 130.0856 121.4613 108.4089 130.1443 121.4468 117.5379 120.7868 121.6753 117.5568 120.8097 121.6336 117.5497 120.7878 121.6625 117.5528 120.7978 121.6494 120.9798 119.665 119.3552 121.0206 119.63 119.3493 120.991 119.6545 119.3544 120.9984 119.6474 119.3542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 15 16 16 16 11 11 16 16 11 11 15 15 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 6 6 2 2 6 6 3 3 7 7 4 4 7 7 13 13 21 21 13 13 18 18 14 14 17 17 15 15 23 23 15 15 20 20 16 16 19 19 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 44 23 23 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 28 28 28 10 29 30 10 29 30 11 31 32 11 31 32 37 38 39 37 38 39 8 33 34 8 33 34 1 17 1 17 2 18 2 18 9 35 36 9 35 36 3 19 3 19 4 20 4 20 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 25 40 25 40 26 41 26 41 16 24 16 24 27 42 27 42 28 43 28 43 26 44 26 44 25 45 25 45 28 46 28 46 27 47 27 47 22 45 22 45 24 47 24 -144.1946 93.7608 -24.7809 83.6374 -38.4073 -156.9489 77.6372 -44.8932 -163.5422 -150.4038 87.0658 -31.5832 -171.1572 67.6188 -52.8831 56.4674 -64.7566 174.7415 -83.6663 36.6406 154.6267 95.087 -144.6062 -26.62 -1.1697 179.105 179.9408 0.2155 1.2685 -179.0709 -179.8509 -0.1903 -92.7296 27.845 145.6094 86.0061 -153.4193 -35.6549 -0.6668 179.4648 -179.5344 0.5972 0.7105 -179.4652 179.5825 -0.5932 178.9499 58.7807 -61.2564 -57.4164 -177.5857 62.3772 58.9208 -61.2485 178.7144 -175.5118 64.5541 -55.4722 -50.9697 -170.9038 69.0699 65.6378 -54.2963 -174.3225 -179.8617 0.1171 -0.1541 179.8248 179.7248 -0.1918 0.0852 -179.8314 179.7828 -0.3072 -0.3566 179.5534 -179.8414 0.2362 0.3453 -179.5771 0.0427 179.9679 -179.9383 -0.013 179.9952 0.0359 -0.0284 -179.9877 179.948 -0.0511 0.0408 -179.9583 0.0071 179.9376 -179.9121 0.0183 -179.9315 0.0153 -0.0316 179.9152 179.9178 -0.0116 0.0041 -179.9252 0.0413 -179.9379 180.0002 0.021 -0.0275 179.9594 179.9715 -0.0415 0.0235 179.9973 -179.9228 0.051 -0.012 -179.9849 179.9167 -0.0562 -0.0137 179.9993 179.9656 -0.0214 -0.002 179.971 -179.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.24239999999975 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633163 0.000000 7.743591 9.196577 0.000000 6.961010 7.053145 4.633247 0.000000 4.723258 4.721436 4.728670 4.726984 0.000000 2.355314 2.356861 7.851635 6.445719 3.714547 0.000000 6.587797 7.492224 2.356342 2.358022 3.715438 6.388642 0.000000 3.646349 3.607358 5.641541 4.613321 1.457530 2.429812 4.188171 0.000000 5.654584 5.708202 3.646284 3.607362 1.464266 4.830723 2.425118 2.402680 0.000000 2.981096 2.984324 6.841290 6.090617 2.447616 1.449207 5.622539 1.523269 3.753669 0.000000 5.289827 6.333620 2.981174 2.984445 2.453032 5.055485 1.443572 2.860042 1.523318 4.226744 0.000000 5.669167 4.607840 5.679832 5.684688 1.464135 4.209582 4.827137 2.402528 2.402565 2.885677 3.755622 0.000000 1.217052 3.480113 8.150030 6.826222 4.576840 1.379149 6.748701 3.299224 5.575974 2.494313 5.444154 5.329698 0.000000 3.479493 1.216887 8.864548 6.871820 4.573881 1.378959 7.199207 3.276023 5.601094 2.494194 5.968824 4.794242 2.293901 0.000000 7.584585 8.738215 1.217061 3.480201 4.582983 7.548742 1.382350 5.309296 3.299194 6.663418 2.494449 5.589028 7.873564 8.443338 0.000000 7.197159 7.686493 3.479417 1.217052 4.580078 6.855839 1.382125 4.790344 3.276012 6.290295 2.494275 5.589616 7.221312 7.465542 2.293823 0.000000 2.370637 3.469689 9.392179 7.490346 5.800336 2.264966 7.794428 4.416458 6.723068 3.671429 6.585549 6.447709 1.462382 2.306801 9.001799 8.068705 0.000000 3.470430 2.368661 9.775629 7.515451 5.798866 2.264746 8.034399 4.405922 6.735626 3.671291 6.854871 6.188266 2.306394 1.462551 9.308750 8.201945 1.386974 0.000000 8.748856 9.674152 2.370647 3.469853 5.806851 8.657931 2.270516 6.434707 4.416487 7.869238 3.671622 6.729632 8.980543 9.437321 1.462397 2.306814 9.995905 10.247142 0.000000 8.548588 9.118220 3.470539 2.368671 5.805391 8.301988 2.270285 6.183450 4.405949 7.681216 3.671449 6.729860 8.642640 8.924969 2.306477 1.462497 9.501829 9.658297 1.387144 0.000000 3.033273 4.730406 10.292040 8.310979 7.042530 3.618645 8.704757 5.664574 7.886475 4.983635 7.568644 7.780421 2.575885 3.628815 9.890304 8.918437 1.379676 2.419281 10.831860 10.308927 0.000000 4.731717 3.030055 11.000898 8.357613 7.040263 3.618499 9.141933 5.647917 7.908680 4.983597 8.044818 7.335400 3.628469 2.576063 10.457592 9.164790 2.419209 1.379766 11.303775 10.603471 2.847291 0.000000 10.028317 11.032707 3.033362 4.730511 7.049016 10.008852 3.623990 7.766680 5.664603 9.179807 4.983822 7.897411 10.313627 10.807997 2.575933 3.628787 11.348047 11.622856 1.379645 2.419384 12.159417 12.681354 0.000000 9.667534 10.014053 4.731796 3.030131 7.046792 9.369665 3.623869 7.336029 5.647963 8.847142 4.983776 7.898057 9.703216 9.874547 3.628525 2.576114 10.440758 10.537387 2.419304 1.379764 11.187682 11.372385 2.847319 0.000000 4.403222 5.088763 11.470037 9.081401 8.102136 4.580220 9.741361 6.678462 8.916710 6.016256 8.665272 8.730194 3.785708 4.191405 10.985190 9.815040 2.369517 2.751477 11.843094 11.204423 1.397795 2.442971 13.182552 11.982100 0.000000 5.091083 4.400184 11.791442 9.102726 8.101219 4.580186 9.937805 6.671540 8.926530 6.016262 8.875261 8.537330 4.191129 3.785959 11.242458 9.926924 2.751406 2.369650 12.059633 11.339866 2.443020 1.397784 13.423986 12.068057 1.409906 0.000000 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2.797997 2.413739 12.647269 11.837014 2.469487 1.419754 14.040244 12.521734 1.417930 0.000000 10.080093 12.710824 4.590593 5.269687 8.315384 11.013803 4.687727 8.998140 6.869352 10.175239 6.144753 9.183452 10.904097 12.205829 3.865086 4.276886 12.136560 12.857676 2.413423 2.798918 12.737258 14.103822 1.419717 2.469810 13.999807 14.630350 0.000000 9.629128 12.362626 5.268285 4.592688 8.280972 10.648248 4.687797 8.750141 6.850650 9.969256 6.143822 9.242500 10.434478 11.791612 4.277067 3.865221 11.559432 12.316258 2.798693 2.413475 12.060392 13.498964 2.469726 1.419710 13.269918 13.935129 1.418014 0.000000 4.178670 3.333259 6.718595 4.974614 2.159791 2.737164 5.137784 1.116195 3.053189 2.187788 4.017266 2.618544 3.703873 3.243426 6.342350 5.477033 4.595581 4.382240 7.317076 6.885880 5.859345 5.518342 8.665749 7.914740 6.749161 6.605926 9.508283 9.180196 0.000000 3.013971 4.409770 5.736325 3.632704 2.119535 2.731859 3.890968 1.104289 2.520934 2.168866 2.782151 3.381447 3.083877 3.834653 5.223433 4.171222 4.315226 4.661977 6.158283 5.657332 5.408786 5.966401 7.553958 6.710305 6.564204 6.797663 8.374408 8.012809 1.786239 0.000000 5.435828 6.231955 4.283999 3.077383 2.168569 5.101481 2.685996 2.687766 1.116772 4.172547 2.187738 3.001693 5.611177 6.011171 3.729823 3.075128 6.790017 6.992212 4.562310 4.260004 7.850546 8.204842 5.849572 5.366015 8.950208 9.105107 6.696075 6.493589 2.927232 2.527709 0.000000 6.271353 6.865515 3.265552 4.303556 2.107040 5.830715 2.783631 3.398532 1.104992 4.568541 2.169336 2.525358 6.504180 6.797534 3.253359 3.812258 7.821472 7.969813 4.447910 4.706498 8.979498 9.242407 5.576524 5.992563 10.131454 10.246964 6.696036 6.870658 3.869077 3.599591 1.789911 0.000000 2.701964 3.920445 6.375468 5.670836 2.724517 2.100375 5.213586 2.174930 3.810077 1.102908 3.792483 3.653270 2.708423 3.373733 6.282829 5.935265 4.090193 4.377025 7.516815 7.345861 5.305297 5.753040 8.849354 8.552648 6.485918 6.670885 9.880159 9.750612 3.093921 2.495417 4.431914 4.603116 0.000000 3.957190 2.618597 7.293866 6.648064 2.771793 2.084570 6.229664 2.198377 4.208350 1.103394 4.796829 2.968678 3.388604 2.656374 7.267746 6.950960 4.374853 4.061051 8.525085 8.365509 5.757583 5.270795 9.848486 9.566323 6.664981 6.463390 10.894339 10.769794 2.547889 3.093001 4.705721 4.841464 1.797902 0.000000 5.091835 7.172823 2.643039 3.960508 2.777204 5.461950 2.095986 3.653885 2.180706 4.282951 1.102484 3.911486 5.728971 6.754552 2.674675 3.395360 7.204902 7.719215 4.075625 4.385593 8.202982 9.106020 5.284741 5.767416 9.524251 9.919746 6.476223 6.675861 4.619659 3.472141 3.093987 2.457797 3.749109 4.846257 0.000000 3.779155 6.403599 3.923664 2.686686 2.724063 4.464584 2.090198 2.854573 2.196610 3.644714 1.103906 4.173591 4.468870 5.777481 3.368515 2.692358 5.870960 6.519481 4.366177 4.075653 6.760075 7.877486 5.741994 5.290116 8.079035 8.562645 6.658105 6.471110 3.766623 2.181651 2.590852 3.091050 3.284644 4.519162 1.795917 0.000000 6.639357 5.833511 5.095911 6.287275 2.122523 5.458603 4.945587 3.412398 2.708127 4.079021 3.900623 1.103987 6.531151 6.131299 5.404685 6.002326 7.735685 7.537533 6.706912 7.004878 9.064584 8.720163 7.775213 8.292263 10.075238 9.924221 8.956118 9.181578 3.690361 4.217890 3.408668 2.313216 4.303735 3.793247 3.826011 4.535162 0.000000 6.384849 4.941463 6.088716 5.970298 2.176373 4.919101 5.296707 2.846319 2.830949 3.832872 4.318835 1.117766 6.052537 5.329971 6.052056 5.993226 7.044254 6.685668 7.142496 7.112847 8.362720 7.742657 8.302150 8.250195 9.233143 8.962752 9.298782 9.275945 2.564331 3.687650 2.955093 2.845200 4.466789 3.612386 4.669899 4.716703 1.801805 0.000000 5.788849 4.130785 6.454444 6.705379 2.127156 4.131603 5.834937 2.679740 3.422086 2.893989 4.550086 1.103942 5.397595 4.567605 6.602927 6.728219 6.433459 6.036569 7.893075 7.956346 7.817031 7.145982 9.093800 9.205276 8.705691 8.416757 10.210514 10.259529 2.771827 3.744451 3.967623 3.570223 3.415966 2.294783 4.577645 4.792430 1.781948 1.792993 0.000000 3.061421 5.766845 10.476615 7.345474 7.436630 4.242314 8.508689 6.103203 8.023245 5.486118 7.670182 8.495647 2.934074 4.539487 9.849926 8.308017 2.176047 3.452501 10.489055 9.656735 1.094437 3.974737 11.823463 10.281262 2.201150 3.468626 12.344469 11.644791 6.326380 5.573322 7.977132 9.106899 5.520658 6.277135 8.092551 6.608082 9.413691 8.825275 8.311687 0.000000 5.767214 3.066029 12.125928 9.578237 7.567173 4.245197 10.384003 6.234766 8.687073 5.498136 9.214663 7.778483 4.540023 2.938297 11.717300 10.466911 3.452076 2.176765 12.622798 11.946640 3.974785 1.094475 14.021479 12.760299 3.468801 2.200808 14.729972 14.154202 5.762851 6.499237 8.582988 9.559889 6.261286 5.474204 9.644644 8.512940 8.823859 7.767370 7.171586 5.069126 0.000000 9.905891 12.274389 3.060362 5.766339 7.568813 10.641743 4.243699 8.532876 6.208848 9.584656 5.494852 8.290165 10.710604 11.877391 2.935720 4.539120 12.080388 12.717320 2.176316 3.452073 12.846384 14.042123 1.094460 3.974608 14.166643 14.714485 2.201065 3.468767 9.164408 8.112680 6.364430 5.787147 9.187139 10.157880 5.487828 6.251358 7.840121 8.568757 9.276644 12.524604 14.611064 0.000000 8.146306 10.929921 5.766574 3.063795 7.433247 9.216810 4.244476 7.555391 6.135057 8.777361 5.491643 8.522015 8.882796 10.273761 4.540150 2.936875 9.851871 10.631053 3.452055 2.176459 10.248855 11.726486 3.974631 1.094481 11.382174 12.063843 3.468760 2.200940 7.878883 6.681369 5.564609 6.478110 8.678809 9.672001 6.285549 5.505370 8.723185 8.480313 9.468498 9.842467 12.411528 5.068996 0.000000 5.357194 6.360946 12.786813 9.438665 9.267538 5.724871 10.760371 7.828628 9.993290 7.163652 9.885212 10.098222 4.789666 5.371778 12.145072 10.495944 3.410408 3.894684 12.765638 11.857450 2.180413 3.454267 14.116427 12.401930 1.095247 2.175479 14.583802 13.794992 7.758915 7.473246 9.836594 11.064461 7.445454 7.725877 10.364108 8.869818 11.108530 10.269732 9.774037 2.536527 4.365888 14.853602 11.858264 0.000000 6.358777 5.359829 13.483598 10.375534 9.318594 5.725199 11.540626 7.878715 10.261778 7.167418 10.512925 9.809294 5.369734 4.792051 12.933757 11.405081 3.893159 3.410910 13.681568 12.841405 3.453860 2.180139 15.072448 13.486009 2.175457 1.095298 15.633844 14.903355 7.539362 7.831585 10.083518 11.250001 7.727360 7.418856 10.996852 9.634267 10.867147 9.839970 9.318810 4.366063 2.535382 15.761954 12.988845 2.491687 0.000000 11.148192 13.776564 5.355938 6.359674 9.320517 12.091276 5.725626 10.054656 7.872822 11.226859 7.167715 10.133634 11.986670 13.287224 4.790998 5.370870 13.225812 13.950482 3.410744 3.894053 13.817458 15.198720 2.180350 3.454121 15.083005 15.723312 1.095273 2.175567 10.562956 9.453931 7.721115 7.623366 10.913623 11.923576 7.431817 7.714784 9.842034 10.242909 11.168512 13.407378 15.821764 2.536203 4.366032 15.655347 16.726028 0.000000 10.424173 13.208046 6.358239 5.358418 9.266550 11.501482 5.725750 9.662394 7.844163 10.897300 7.166334 10.227568 11.228129 12.612822 5.371083 4.791280 12.283752 13.063898 3.893851 3.410761 12.705394 14.200792 3.454083 2.180285 13.875183 14.571362 2.175583 1.095294 10.040020 8.886186 7.410999 7.891723 10.706941 11.723089 7.736031 7.429930 10.200607 10.206494 11.247201 12.258160 14.869572 4.366139 2.535887 14.344079 15.510020 2.491851 0.000000 0.3804650 0.0636207 0.0572178 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= 296 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 15953 LenP2D= 48554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.75D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1274.64097423012 -1274.77996833149 -0.138994101376 -1275.00341148862 -0.223443157129 -1274.00808257811 0.995328910506 -1275.08578566794 -1.077703089830 -1275.16423741559 -0.078451747643 -1275.16978363342 -0.005546217834 -1275.16986546463 -0.000081831212 -1275.16987924390 -0.000013779266 -1275.16970867731 0.000170566592 -1275.16971377143 -0.000005094119 -1275.16970830096 0.000005470464 -1275.16971560296 -0.000007301999 -1275.16971577286 -0.000000169902 -1275.16971577456 -0.000000001700 -1275.16971577486 -0.000000000300 -1275.16971577489 -0.000000000029 -1275.16971577491 -0.000000000022 -1275.16971577 18 1.271553573281e+03 -7.772861260506e+03 2.827013136073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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. -2.23606085e-01 8.83103391e-01 5.44204191e-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 8 8 8 8 7 7 7 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 -0.032840179 -0.017958190 -0.054238627 -0.015262579 -0.032966845 0.055743592 0.008580800 -0.052452110 -0.037890493 0.054702401 0.026659997 0.026693266 -0.004530241 -0.005033989 -0.004364494 -0.026548490 -0.031645873 -0.001770479 0.027463478 -0.012678044 -0.009065591 0.008029495 -0.003067809 -0.009316623 0.001459978 -0.004863383 -0.006111900 0.005619721 -0.003979894 0.003648917 -0.002019110 0.003186985 -0.002321329 -0.004381618 -0.014302103 -0.002553596 0.026908664 0.024917216 0.013091659 0.022647500 0.028816648 -0.014404141 -0.025250337 0.022731046 0.014407488 -0.037532366 0.001865308 -0.002760022 0.005671802 0.005459263 -0.000342993 0.005658695 0.005583493 -0.000312744 -0.006459442 0.003335888 0.001187668 -0.006820731 0.002456860 0.000582311 0.001697383 0.005359443 -0.012396187 0.005412155 0.001941221 0.012187163 -0.009714603 -0.007009753 -0.006567672 0.000675846 0.010832868 0.008135254 0.009069875 0.008435949 0.002470836 0.008189170 0.009197520 -0.002958486 -0.010218537 0.006749850 0.003471586 -0.012412584 0.002904548 0.000346672 0.002964632 0.005705466 0.012555806 -0.005254104 0.002700944 -0.004502479 -0.001569760 0.008711143 0.011006352 -0.002276893 -0.004644810 -0.001765995 -0.002306217 -0.001895367 -0.004153324 0.000254327 -0.004654666 0.003915375 0.001264737 -0.003425746 -0.003705693 0.006929778 0.002643549 0.000544547 -0.006048207 -0.000968187 -0.000692358 0.003603459 0.004749163 0.012396963 0.006003695 -0.000987882 -0.001068981 -0.002478824 -0.000433339 -0.007251706 -0.000168927 -0.002303237 0.007326127 -0.001215623 -0.005920397 -0.004608551 0.004707423 0.004526519 0.003981149 0.003332978 0.004110491 -0.002399818 0.004031618 0.003494773 0.002166901 -0.005733690 0.000407327 -0.000519194 -0.003836548 0.003708144 0.002183842 0.055743592 0.014458942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1275.21243554781 -1275.21245973218 -0.000024184369 -1275.21245945077 0.000000281417 -1275.21245984018 -0.000000389411 -1275.21245986377 -0.000000023592 -1275.21245987627 -0.000000012506 -1275.21245987700 -0.000000000726 -1275.21245987698 0.000000000018 -1275.21245987705 -0.000000000065 -1275.21245988 9 1.269137196612e+03 -7.677431192402e+03 2.781113406234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.098616 0.104044 0.108136 0.108677 0.109632 0.114041 0.121324 0.122332 0.125442 0.128577 0.129145 0.136638 0.141253 0.147979 0.148960 0.158210 0.165043 0.168273 0.171097 0.178769 0.181663 0.186886 0.188579 0.189502 0.194926 0.202213 0.208779 0.210266 0.215695 0.217848 0.220201 0.233542 0.241786 0.246554 0.249558 0.254091 0.255999 0.263417 0.267808 0.269425 0.269553 0.272458 0.284400 0.289409 0.290374 0.293869 0.300102 0.302500 0.307605 0.310344 0.319642 0.323281 0.323990 0.327581 0.335773 0.338986 0.344036 0.345151 0.348703 0.350058 0.351059 0.356962 0.359048 0.360841 0.366203 0.369029 0.372518 0.381473 0.388082 0.391602 0.400125 0.405789 0.409248 0.415370 0.418336 0.425941 0.427354 0.432205 0.435553 0.435793 0.439292 0.441668 0.451605 0.457109 0.464495 0.472244 0.482362 0.494004 0.508789 0.511606 0.519434 0.526489 0.529911 0.538695 0.542704 0.553870 0.561444 0.595544 0.595765 0.598780 0.600628 0.616717 0.628699 0.634276 0.651484 0.660324 0.662785 0.667261 0.672853 0.691740 0.723993 0.736777 0.741696 0.745461 0.761878 0.766056 0.777419 0.780689 0.783176 0.797482 0.801400 0.814366 0.818373 0.853459 0.868764 0.874240 0.884368 0.891207 0.892667 0.898728 0.901550 0.908966 0.922903 0.935484 0.949755 0.960285 0.971430 0.982449 0.986586 0.994775 0.998125 1.007037 1.027257 1.032851 1.055153 1.067528 1.070957 1.091694 1.098721 1.103798 1.114071 1.134519 1.137548 1.157136 1.157921 1.168428 1.180585 1.188994 1.190942 1.220336 1.234538 1.246752 1.261313 1.281762 1.291001 1.321510 1.362323 1.436948 1.437543 1.454697 1.524293 1.540851 1.669164 1.669332 1.720522 1.721082 22.243941 22.251084 22.464857 22.465784 22.502362 22.537104 22.546235 22.549653 22.557902 22.558022 22.563037 22.564939 22.574492 22.626280 22.642807 22.663314 22.664192 22.668999 22.669203 22.767979 22.768602 31.488626 31.491617 31.528155 41.529456 41.529770 41.550302 41.550969 29.117077 29.117038 29.117062 29.117045 22.044314 22.044363 22.049777 15.955627 15.955565 15.955678 15.955757 15.951302 15.951323 15.950982 15.951012 15.957579 15.954756 15.957547 15.953717 15.955912 15.954860 15.956235 15.956228 15.956275 15.956268 15.958188 15.957830 15.957598 2.385897 2.386848 2.663409 2.663559 2.180726 2.186274 1.738331 1.547946 1.564528 1.521811 1.569118 1.667665 1.667967 1.631010 1.611836 1.499901 1.955292 1.953790 1.551234 1.608469 1.573465 1.579765 1.582587 1.442160 1.253799 1.237099 1.478353 1.498826 1.262114 1.346266 1.264966 1.467860 1.631381 1.442840 1.228627 1.207054 1.294113 1.296007 1.470138 1.589108 1.709741 1.962072 1.859333 1.670560 1.998239 1.788435 1.626607 1.669794 1.675071 1.125198 1.203670 1.473639 1.466073 1.249773 1.471817 1.489166 1.336348 1.341741 1.225905 1.268903 1.665786 1.627399 1.250519 1.251074 2.197352 2.289641 1.887158 1.819429 2.449696 2.450663 1.698738 1.926059 1.925371 1.543422 1.544812 1.739813 1.739218 2.185189 2.211129 1.473427 1.362279 1.290541 1.355925 1.343749 1.543888 1.890503 1.850183 1.412657 1.268153 1.584596 1.292804 1.254906 1.229397 1.270798 1.225405 1.256059 1.267796 1.480560 1.595386 1.554038 1.702203 1.503032 1.499621 1.487788 1.840874 1.492783 1.368115 1.557850 1.529329 1.568079 1.629569 1.426075 1.204049 1.375594 1.715150 1.929104 1.674877 1.574557 1.445024 1.811774 1.460101 1.651435 1.905623 1.432404 1.696885 1.562267 1.763306 1.533935 1.545899 1.325435 1.370196 1.415393 1.482206 1.565103 1.422551 1.334361 1.847125 2.179698 2.127743 2.045185 2.113108 1.921953 2.048210 1.973156 1.708606 1.483418 1.731443 1.773698 1.954283 1.818849 1.691878 1.741232 1.811565 1.903249 1.859062 1.946909 1.673092 1.997625 1.806348 1.998352 2.170989 2.432891 2.435842 2.158843 1.941890 2.046103 2.057911 2.080923 1.650264 1.895675 2.045258 1.941004 2.033936 2.040167 2.237834 2.222134 2.714224 1.983606 2.869489 2.219276 2.251319 2.121965 2.029963 2.370627 2.343085 3.306542 3.342739 2.238431 2.375080 2.458442 2.479125 1.937163 1.941001 2.418862 2.398779 2.420478 2.825924 2.626461 2.570870 2.480135 2.267934 2.409120 2.421949 2.563639 2.641598 2.503633 2.488778 2.568206 2.587145 2.797227 2.724620 2.732516 2.760031 2.911449 2.825496 2.815733 2.881690 2.855170 2.891615 2.791633 2.796263 2.869626 2.791843 2.878871 2.998723 3.021031 2.818746 2.883038 2.938855 2.888219 2.868716 2.855380 2.834665 2.866502 2.798108 2.689567 2.701426 2.737231 2.694994 2.752206 2.741075 2.669242 2.765002 2.869269 2.916527 2.828258 2.822788 2.826868 2.784867 2.757482 2.812095 3.168294 3.460071 2.869066 2.866747 4.108343 3.423760 3.535502 5.161064 5.158524 5.201769 5.208421 57.411248 57.410636 57.406427 57.406212 57.400930 57.410621 57.410790 57.409908 57.403367 57.403246 57.397106 57.396811 57.395303 57.384885 57.387184 57.398489 57.398376 57.393516 57.393393 57.386153 57.385942 80.075120 80.074796 80.071700 105.843019 105.843045 105.842004 105.841914 1.269137196612D+03 PT12511S 2017-06-16T02:52:02.000+02:00 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 O O O O N N N 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 -0.174626 -0.176393 -0.173022 -0.177983 -0.030927 -0.169003 -0.176025 -0.361588 -0.391876 -0.414005 -0.377628 -0.661361 0.071000 0.076902 0.067281 0.077276 0.141259 0.138076 0.143797 0.137847 -0.354744 -0.354162 -0.355041 -0.354368 -0.216420 -0.216315 -0.216796 -0.216593 0.227799 0.242412 0.216959 0.253828 0.257101 0.254819 0.263412 0.249465 0.231433 0.211357 0.238372 0.275331 0.275102 0.275657 0.275209 0.241748 0.241723 0.241892 0.241820 0.00000 -14.05746 -13.99657 -10.02823 -10.02780 -10.02758 -10.02747 -9.94237 -9.94230 -9.94201 -9.94194 -9.93933 -9.93826 -9.93826 -9.93824 -9.93823 -9.93793 -9.93728 -9.93711 -9.93699 -9.93681 -9.92749 -9.92605 -9.91409 -0.98734 -0.98694 -0.96949 -0.96916 -0.88795 -0.88733 -0.84394 -0.81056 -0.80953 -0.74217 -0.73731 -0.70999 -0.70991 -0.68756 -0.67463 -0.62853 -0.61956 -0.61929 -0.61719 -0.57736 -0.56476 -0.56287 -0.56267 -0.52954 -0.51690 -0.51558 -0.47562 -0.47493 -0.46208 -0.45836 -0.44074 -0.43675 -0.43510 -0.43302 -0.42570 -0.41829 -0.41350 -0.41324 -0.41057 -0.40390 -0.39226 -0.38741 -0.38324 -0.38289 -0.37973 -0.36980 -0.36619 -0.35709 -0.35688 -0.35442 -0.35082 -0.34734 -0.34710 -0.33664 -0.33452 -0.33402 -0.33288 -0.32737 -0.31232 -0.30536 -0.25859 -0.25842 -0.25662 -0.25649 -0.24598 -0.24507 -0.24046 -0.23822 -0.22512 -0.22469 -0.16819 -0.12306 -0.12286 -0.07863 -0.07838 -0.02254 -0.02248 0.01338 0.01445 0.06128 0.08032 0.08220 0.08773 0.08823 0.09532 0.09780 0.09862 0.10404 0.10814 0.10868 0.10963 0.11404 0.12132 0.12233 0.12544 0.12858 0.12915 0.13664 0.14125 0.14798 0.14896 0.15821 0.16504 0.16827 0.17110 0.17877 0.18166 0.18689 0.18858 0.18950 0.19493 0.20221 0.20878 0.21027 0.21570 0.21785 0.22020 0.23354 0.24179 0.24655 0.24956 0.25409 0.25600 0.26342 0.26781 0.26942 0.26955 0.27246 0.28440 0.28941 0.29037 0.29387 0.30010 0.30250 0.30761 0.31034 0.31964 0.32328 0.32399 0.32758 0.33577 0.33899 0.34404 0.34515 0.34870 0.35006 0.35106 0.35696 0.35905 0.36084 0.36620 0.36903 0.37252 0.38147 0.38808 0.39160 0.40013 0.40579 0.40925 0.41537 0.41834 0.42594 0.42735 0.43221 0.43555 0.43579 0.43929 0.44167 0.45160 0.45711 0.46450 0.47224 0.48236 0.49400 0.50879 0.51161 0.51943 0.52649 0.52991 0.53870 0.54270 0.55387 0.56144 0.59554 0.59577 0.59878 0.60063 0.61672 0.62870 0.63428 0.65148 0.66032 0.66279 0.66726 0.67285 0.69174 0.72399 0.73678 0.74170 0.74546 0.76188 0.76606 0.77742 0.78069 0.78318 0.79748 0.80140 0.81437 0.81837 0.85346 0.86876 0.87424 0.88437 0.89121 0.89267 0.89873 0.90155 0.90897 0.92290 0.93548 0.94976 0.96028 0.97143 0.98245 0.98659 0.99477 0.99812 1.00704 1.02726 1.03285 1.05515 1.06753 1.07096 1.09169 1.09872 1.10380 1.11407 1.13452 1.13755 1.15714 1.15792 1.16843 1.18059 1.18899 1.19094 1.22034 1.23454 1.24675 1.26131 1.28176 1.29100 1.32151 1.36232 1.43695 1.43754 1.45470 1.52429 1.54085 1.66916 1.66933 1.72052 1.72108 22.24394 22.25108 22.46486 22.46578 22.50236 22.53710 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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 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0.51427 0.24723 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 O O O O N N N 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 -0.198691 -0.201749 -0.199072 -0.199509 -0.087322 -0.215034 -0.219582 -0.373056 -0.377220 -0.370149 -0.356772 -0.633286 0.092308 0.084683 0.085395 0.086299 0.183632 0.176528 0.179686 0.182341 -0.353396 -0.353554 -0.354180 -0.354171 -0.211351 -0.210661 -0.211277 -0.211189 0.220772 0.251461 0.221378 0.232210 0.251805 0.240758 0.252041 0.254762 0.234056 0.199383 0.228511 0.270404 0.269231 0.269703 0.269592 0.238750 0.238481 0.238553 0.238498 0.00000 -1.96069275e-01 1.20054670e+00 5.47143052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4984 3.0515 1.3907 3.3903 -109.7485 -159.3467 -168.3451 3.3933 -6.1852 -2.0419 36.0649 -13.5333 -22.5316 3.3933 -6.1852 -2.0419 -80.8651 64.6437 6.4816 21.9736 250.9136 8.2431 2.0060 8.0406 4.0716 14.2359 -15951.0572 -2834.2139 -846.2454 136.7358 -74.1746 -109.3159 164.2373 -200.8314 235.9768 -3568.5753 -3688.7857 -645.3664 135.0926 -261.9877 8.0644 0 -1275.2124599 5.509E-9 1.103E-5 26.8133714,-10.0616487,-16.7517227,2.522853,-4.5985159,-1.5181368 C01 [X(C21H19N3O4)] -0.1960693 1.2005467 0.5471431 @ -0.000005160 -0.000003843 -0.000002103 -0.000002898 -0.000008623 0.000017212 0.000002858 -0.000012524 0.000006554 0.000014661 0.000003626 -0.000000988 -0.000026514 0.000005143 -0.000005031 -0.000024499 -0.000021779 0.000015532 0.000016378 -0.000029404 0.000004431 0.000009255 0.000018206 0.000005087 0.000022403 -0.000013548 0.000002953 -0.000000672 -0.000001602 -0.000003931 0.000012677 0.000005925 -0.000007666 0.000002931 -0.000015276 0.000012263 0.000024156 0.000037746 -0.000010544 0.000037258 0.000024793 -0.000024875 -0.000029020 0.000020441 -0.000014607 -0.000040315 0.000021795 0.000008302 -0.000016102 -0.000009980 -0.000007347 -0.000012228 -0.000011648 0.000007065 0.000009931 -0.000021121 0.000004664 0.000020095 -0.000005681 0.000001052 0.000003162 0.000000119 0.000000628 -0.000001697 0.000011040 -0.000002217 -0.000000389 0.000002544 0.000003886 -0.000004461 -0.000004153 -0.000006156 0.000000779 0.000001152 -0.000001202 -0.000001512 0.000004808 -0.000005693 0.000001335 0.000001626 0.000000024 -0.000003849 -0.000005083 -0.000002201 0.000000229 0.000000935 -0.000000948 0.000007736 -0.000007284 0.000001371 -0.000001398 0.000002335 0.000004938 -0.000001037 -0.000000149 -0.000002249 0.000004484 0.000002830 0.000003222 -0.000003372 0.000003821 0.000005526 -0.000003172 -0.000000415 0.000002616 -0.000011880 -0.000000062 -0.000002934 0.000003373 0.000005482 0.000005562 0.000004778 0.000005578 0.000001309 -0.000001446 0.000004940 0.000003328 -0.000001992 -0.000001694 -0.000002877 -0.000002177 0.000003379 -0.000002583 0.000001918 -0.000003917 0.000002223 -0.000000170 -0.000003687 -0.000002423 -0.000004232 0.000001140 -0.000005080 -0.000002146 0.000002033 -0.000003323 0.000000968 -0.000006272 -0.000001045 0.000000972 -0.000003694 -0.000001723 358.24239999999975 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000088585 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24239999999975 0 1 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28893.inp" -scrdir="/scratch/" chk=000088585-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 000088585 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000060 0.103796 0.025193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.677505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.9681473511 318 748 318 99 99 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709337 0.000000 7.581321 9.593929 0.000000 5.283073 7.937132 4.710144 0.000000 4.648822 4.836283 4.839564 4.636811 0.000000 2.379370 2.380335 8.026547 6.170853 3.796561 0.000000 5.820671 8.170274 2.381343 2.379824 3.793294 6.445474 0.000000 3.547290 3.750051 5.951011 4.556944 1.479023 2.501506 4.434201 0.000000 5.232987 6.135809 3.705315 3.586251 1.478190 4.900791 2.499656 2.481685 0.000000 2.964651 2.980059 6.825885 5.724596 2.493567 1.468686 5.507601 1.550658 3.745151 0.000000 4.791172 6.865834 2.979102 2.969723 2.492490 5.158823 1.469441 3.164138 1.550403 4.109601 0.000000 5.852758 4.833717 5.571613 5.884984 1.478050 4.505734 4.933404 2.469430 2.474882 3.214562 3.770614 0.000000 1.256277 3.566265 8.279470 5.934568 4.646532 1.426331 6.517615 3.339038 5.477693 2.552065 5.381235 5.624539 0.000000 3.565568 1.256448 9.267585 7.268039 4.740332 1.426098 7.679232 3.447138 5.928258 2.559892 6.410015 5.114007 2.364943 0.000000 7.104424 9.372037 1.256101 3.565825 4.740735 7.710632 1.426582 5.634269 3.423320 6.655039 2.559143 5.662800 7.836037 8.952443 0.000000 5.970293 8.559875 3.566092 1.256412 4.638877 6.800237 1.426072 4.939784 3.359908 6.112696 2.554768 5.820602 6.684776 7.972754 2.364659 0.000000 2.494677 3.591218 9.727872 7.011227 5.927286 2.329963 7.871247 4.522912 6.788873 3.753966 6.795177 6.755975 1.498867 2.366309 9.227650 7.895413 0.000000 3.590950 2.494933 10.248194 7.726776 5.971965 2.330195 8.475798 4.571482 7.012210 3.757605 7.310638 6.508764 2.365908 1.499796 9.817460 8.581833 1.416725 0.000000 7.972899 10.456310 2.493620 3.590472 5.971637 8.759122 2.330516 6.713387 4.562574 7.834946 3.757904 6.904818 8.753056 9.978858 1.499640 2.365607 10.065584 10.727293 0.000000 7.395115 10.030625 3.590607 2.494444 5.923709 8.295287 2.330715 6.377540 4.534458 7.565796 3.756398 6.983125 8.161199 9.468264 2.366439 1.499425 9.362396 10.072712 1.416470 0.000000 3.202870 4.882136 10.663887 7.610148 7.180114 3.706789 8.712031 5.778343 7.912655 5.089351 7.765443 8.093197 2.630085 3.706667 10.079833 8.579375 1.402264 2.459704 10.796059 9.989364 0.000000 4.881369 3.205544 11.613988 8.909192 7.256451 3.708005 9.798863 5.856855 8.300645 5.096033 8.666499 7.671789 3.705923 2.632897 11.156701 9.829752 2.458713 1.402757 12.023307 11.308484 2.880357 0.000000 9.334043 11.825656 3.201752 4.881263 7.257448 10.150002 3.707754 8.077811 5.842799 9.194381 5.095114 8.087324 10.142038 11.371541 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2.469809 13.999806 14.630350 0.000000 9.629127 12.362625 5.268285 4.592687 8.280972 10.648248 4.687797 8.750140 6.850650 9.969255 6.143821 9.242499 10.434477 11.791611 4.277067 3.865220 11.559431 12.316258 2.798692 2.413475 12.060392 13.498963 2.469727 1.419710 13.269918 13.935128 1.418014 0.000000 4.178671 3.333259 6.718595 4.974615 2.159791 2.737164 5.137784 1.116195 3.053189 2.187789 4.017267 2.618544 3.703873 3.243426 6.342350 5.477032 4.595581 4.382240 7.317077 6.885880 5.859345 5.518343 8.665749 7.914740 6.749162 6.605926 9.508283 9.180196 0.000000 3.013971 4.409769 5.736325 3.632704 2.119535 2.731859 3.890968 1.104289 2.520935 2.168866 2.782151 3.381448 3.083876 3.834653 5.223433 4.171222 4.315225 4.661977 6.158283 5.657331 5.408786 5.966401 7.553957 6.710305 6.564204 6.797663 8.374408 8.012809 1.786240 0.000000 5.435828 6.231955 4.283998 3.077384 2.168568 5.101481 2.685996 2.687766 1.116772 4.172547 2.187738 3.001693 5.611176 6.011171 3.729823 3.075127 6.790016 6.992212 4.562310 4.260004 7.850547 8.204842 5.849571 5.366015 8.950208 9.105107 6.696074 6.493589 2.927232 2.527709 0.000000 6.271353 6.865515 3.265551 4.303556 2.107040 5.830715 2.783631 3.398532 1.104992 4.568541 2.169336 2.525358 6.504180 6.797534 3.253359 3.812258 7.821472 7.969813 4.447910 4.706497 8.979499 9.242407 5.576523 5.992563 10.131455 10.246964 6.696036 6.870658 3.869077 3.599591 1.789911 0.000000 2.701964 3.920446 6.375468 5.670837 2.724517 2.100375 5.213586 2.174931 3.810077 1.102908 3.792483 3.653270 2.708423 3.373733 6.282829 5.935265 4.090193 4.377026 7.516815 7.345860 5.305298 5.753041 8.849353 8.552648 6.485919 6.670885 9.880158 9.750611 3.093922 2.495417 4.431913 4.603115 0.000000 3.957190 2.618597 7.293865 6.648065 2.771793 2.084571 6.229664 2.198378 4.208349 1.103394 4.796829 2.968679 3.388603 2.656374 7.267746 6.950960 4.374853 4.061052 8.525085 8.365509 5.757584 5.270796 9.848485 9.566323 6.664982 6.463391 10.894339 10.769793 2.547890 3.093001 4.705721 4.841464 1.797902 0.000000 5.091835 7.172822 2.643039 3.960508 2.777204 5.461949 2.095986 3.653885 2.180706 4.282951 1.102484 3.911486 5.728971 6.754551 2.674674 3.395360 7.204901 7.719215 4.075625 4.385592 8.202982 9.106020 5.284741 5.767416 9.524251 9.919746 6.476223 6.675860 4.619659 3.472141 3.093986 2.457796 3.749109 4.846256 0.000000 3.779155 6.403599 3.923664 2.686687 2.724063 4.464584 2.090198 2.854573 2.196610 3.644713 1.103905 4.173591 4.468869 5.777481 3.368515 2.692358 5.870960 6.519481 4.366177 4.075652 6.760075 7.877486 5.741994 5.290116 8.079036 8.562645 6.658105 6.471110 3.766624 2.181651 2.590852 3.091050 3.284644 4.519161 1.795916 0.000000 6.639357 5.833511 5.095911 6.287275 2.122523 5.458603 4.945588 3.412398 2.708127 4.079021 3.900623 1.103987 6.531150 6.131298 5.404685 6.002326 7.735685 7.537533 6.706913 7.004878 9.064584 8.720163 7.775213 8.292264 10.075238 9.924221 8.956118 9.181578 3.690361 4.217890 3.408668 2.313217 4.303735 3.793246 3.826011 4.535162 0.000000 6.384849 4.941463 6.088715 5.970298 2.176372 4.919101 5.296707 2.846319 2.830948 3.832872 4.318835 1.117766 6.052536 5.329971 6.052055 5.993226 7.044254 6.685668 7.142497 7.112846 8.362720 7.742657 8.302150 8.250195 9.233143 8.962752 9.298781 9.275945 2.564330 3.687651 2.955093 2.845200 4.466789 3.612386 4.669899 4.716703 1.801805 0.000000 5.788849 4.130785 6.454444 6.705380 2.127156 4.131604 5.834937 2.679740 3.422086 2.893990 4.550087 1.103942 5.397595 4.567606 6.602927 6.728218 6.433459 6.036569 7.893075 7.956346 7.817031 7.145982 9.093800 9.205276 8.705691 8.416757 10.210513 10.259529 2.771827 3.744452 3.967623 3.570223 3.415966 2.294783 4.577645 4.792430 1.781947 1.792993 0.000000 3.061422 5.766844 10.476615 7.345474 7.436631 4.242313 8.508690 6.103203 8.023245 5.486118 7.670182 8.495647 2.934075 4.539487 9.849926 8.308017 2.176047 3.452501 10.489055 9.656734 1.094437 3.974737 11.823463 10.281262 2.201150 3.468626 12.344468 11.644791 6.326380 5.573321 7.977132 9.106899 5.520658 6.277135 8.092550 6.608083 9.413691 8.825275 8.311687 0.000000 5.767214 3.066029 12.125928 9.578237 7.567173 4.245198 10.384003 6.234765 8.687073 5.498136 9.214662 7.778483 4.540023 2.938297 11.717300 10.466911 3.452077 2.176766 12.622799 11.946640 3.974785 1.094476 14.021479 12.760299 3.468802 2.200808 14.729972 14.154201 5.762851 6.499237 8.582988 9.559889 6.261286 5.474204 9.644644 8.512940 8.823859 7.767370 7.171586 5.069126 0.000000 9.905890 12.274389 3.060362 5.766339 7.568812 10.641743 4.243699 8.532876 6.208848 9.584656 5.494851 8.290164 10.710603 11.877391 2.935719 4.539120 12.080388 12.717320 2.176316 3.452073 12.846384 14.042123 1.094460 3.974608 14.166643 14.714485 2.201066 3.468767 9.164407 8.112680 6.364430 5.787146 9.187138 10.157880 5.487827 6.251358 7.840121 8.568757 9.276643 12.524604 14.611064 0.000000 8.146306 10.929921 5.766574 3.063794 7.433247 9.216810 4.244476 7.555391 6.135057 8.777361 5.491643 8.522015 8.882796 10.273761 4.540151 2.936875 9.851871 10.631054 3.452055 2.176460 10.248855 11.726486 3.974632 1.094481 11.382174 12.063843 3.468760 2.200940 7.878883 6.681369 5.564609 6.478110 8.678809 9.672001 6.285549 5.505370 8.723185 8.480313 9.468498 9.842468 12.411527 5.068996 0.000000 5.357195 6.360946 12.786813 9.438665 9.267539 5.724872 10.760371 7.828629 9.993291 7.163652 9.885213 10.098223 4.789667 5.371779 12.145073 10.495944 3.410409 3.894685 12.765639 11.857451 2.180413 3.454267 14.116427 12.401931 1.095247 2.175480 14.583802 13.794992 7.758916 7.473247 9.836595 11.064461 7.445454 7.725878 10.364108 8.869818 11.108530 10.269732 9.774038 2.536527 4.365889 14.853602 11.858265 0.000000 6.358777 5.359828 13.483597 10.375534 9.318594 5.725199 11.540626 7.878715 10.261777 7.167417 10.512925 9.809294 5.369734 4.792051 12.933757 11.405080 3.893159 3.410909 13.681567 12.841405 3.453859 2.180139 15.072448 13.486009 2.175456 1.095297 15.633843 14.903354 7.539362 7.831585 10.083518 11.250000 7.727360 7.418856 10.996852 9.634267 10.867147 9.839970 9.318810 4.366063 2.535383 15.761953 12.988845 2.491687 0.000000 11.148191 13.776563 5.355938 6.359673 9.320516 12.091275 5.725626 10.054655 7.872822 11.226858 7.167714 10.133633 11.986669 13.287224 4.790998 5.370870 13.225812 13.950482 3.410743 3.894053 13.817458 15.198719 2.180350 3.454120 15.083005 15.723312 1.095273 2.175567 10.562956 9.453931 7.721114 7.623365 10.913622 11.923576 7.431816 7.714784 9.842033 10.242909 11.168511 13.407378 15.821763 2.536203 4.366032 15.655347 16.726027 0.000000 10.424173 13.208045 6.358239 5.358417 9.266550 11.501482 5.725750 9.662394 7.844164 10.897300 7.166333 10.227568 11.228129 12.612822 5.371083 4.791280 12.283752 13.063898 3.893851 3.410761 12.705395 14.200792 3.454083 2.180286 13.875183 14.571363 2.175582 1.095295 10.040020 8.886186 7.410999 7.891724 10.706941 11.723089 7.736031 7.429930 10.200607 10.206494 11.247201 12.258160 14.869572 4.366140 2.535887 14.344080 15.510020 2.491851 0.000000 C21H19N3O4 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 0 358.24239999999975 AuxInfo=1/0/N:12,25,26,27,28,21,22,23,24,8,9,10,11,17,18,19,20,13,14,15,16,5,6,7,1,2,3,4/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15,16,17)(18,19,20,21)(23,24)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:47O1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s7s9;s5;s1s6;s2s6;s3s7;s4s7;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s21;s22s25;s23;s24s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3804650 0.0636207 0.0572178 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= 21321 NPrTT= 110391 LenC2= 15953 LenP2D= 48554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.75D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1274.67542065802 -1274.78540543633 -0.109984778310 -1275.03930163507 -0.253896198743 -1273.84176917489 1.197532460183 -1275.11177063402 -1.270001459134 -1275.20382683243 -0.092056198405 -1275.21187889765 -0.008052065225 -1275.21224404932 -0.000365151671 -1275.21227219213 -0.000028142803 -1275.21241348578 -0.000141293655 -1275.21241558463 -0.000002098848 -1275.21240381587 0.000011768760 -1275.21242300815 -0.000019192280 -1275.21242358778 -0.000000579631 -1275.21242359531 -0.000000007525 -1275.21242359634 -0.000000001037 -1275.21242359637 -0.000000000025 -1275.21242359643 -0.000000000064 -1275.21242360 18 1.269137423416e+03 -7.677431705789e+03 2.781113711426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523304 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= 610000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 7.16D+02 1.04D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 4.89D+02 4.36D+00. 141 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.67D+00 1.11D-01. 141 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.12D-03 2.86D-03. 108 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.43D-07 1.98D-05. 13 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.45D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 4.75D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.548 -10.080 270.005 -29.515 9.300 163.770 614.515 -26.261 600.922 -117.349 26.921 341.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6976.700S 2017-06-16T03:21:22.000+02:00 -18.77096 -18.77065 -18.77051 -18.77038 -14.05773 -14.05747 -13.99656 -10.02822 -10.02781 -10.02758 -10.02748 -9.94236 -9.94230 -9.94200 -9.94194 -9.93933 -9.93826 -9.93826 -9.93824 -9.93822 -9.93793 -9.93727 -9.93710 -9.93699 -9.93680 -9.92749 -9.92605 -9.91409 -0.98733 -0.98694 -0.96949 -0.96917 -0.88795 -0.88734 -0.84394 -0.81056 -0.80953 -0.74217 -0.73731 -0.70999 -0.70990 -0.68756 -0.67463 -0.62853 -0.61956 -0.61929 -0.61719 -0.57736 -0.56476 -0.56287 -0.56267 -0.52954 -0.51689 -0.51557 -0.47562 -0.47492 -0.46208 -0.45836 -0.44074 -0.43675 -0.43510 -0.43302 -0.42570 -0.41829 -0.41350 -0.41324 -0.41056 -0.40390 -0.39226 -0.38741 -0.38324 -0.38290 -0.37973 -0.36980 -0.36618 -0.35709 -0.35688 -0.35442 -0.35082 -0.34734 -0.34710 -0.33664 -0.33451 -0.33402 -0.33288 -0.32737 -0.31232 -0.30536 -0.25859 -0.25842 -0.25661 -0.25649 -0.24598 -0.24507 -0.24046 -0.23822 -0.22511 -0.22469 -0.16818 -0.12305 -0.12286 -0.07863 -0.07838 -0.02254 -0.02248 0.01338 0.01445 0.06129 0.08033 0.08219 0.08774 0.08824 0.09532 0.09779 0.09862 0.10404 0.10813 0.10867 0.10963 0.11404 0.12132 0.12233 0.12543 0.12858 0.12915 0.13664 0.14126 0.14797 0.14896 0.15824 0.16505 0.16827 0.17109 0.17876 0.18168 0.18688 0.18857 0.18950 0.19492 0.20222 0.20878 0.21026 0.21571 0.21784 0.22021 0.23354 0.24176 0.24656 0.24956 0.25409 0.25600 0.26343 0.26782 0.26945 0.26955 0.27247 0.28442 0.28939 0.29036 0.29387 0.30011 0.30252 0.30758 0.31032 0.31964 0.32329 0.32400 0.32760 0.33579 0.33901 0.34404 0.34515 0.34871 0.35008 0.35107 0.35697 0.35905 0.36084 0.36617 0.36904 0.37252 0.38149 0.38807 0.39163 0.40012 0.40579 0.40925 0.41538 0.41833 0.42594 0.42736 0.43220 0.43560 0.43581 0.43931 0.44167 0.45163 0.45713 0.46451 0.47224 0.48237 0.49402 0.50880 0.51160 0.51944 0.52650 0.52992 0.53869 0.54272 0.55389 0.56145 0.59556 0.59578 0.59879 0.60063 0.61674 0.62872 0.63428 0.65149 0.66032 0.66278 0.66727 0.67286 0.69173 0.72401 0.73677 0.74169 0.74548 0.76190 0.76607 0.77743 0.78069 0.78320 0.79749 0.80141 0.81437 0.81838 0.85345 0.86876 0.87425 0.88437 0.89121 0.89266 0.89872 0.90155 0.90896 0.92290 0.93548 0.94975 0.96028 0.97142 0.98244 0.98659 0.99478 0.99816 1.00704 1.02725 1.03287 1.05516 1.06753 1.07097 1.09170 1.09872 1.10381 1.11406 1.13451 1.13753 1.15714 1.15793 1.16842 1.18057 1.18902 1.19094 1.22030 1.23451 1.24675 1.26131 1.28176 1.29101 1.32150 1.36231 1.43698 1.43756 1.45468 1.52428 1.54086 1.66915 1.66932 1.72052 1.72109 22.24394 22.25109 22.46486 22.46579 22.50236 22.53710 22.54624 22.54965 22.55790 22.55803 22.56304 22.56494 22.57449 22.62628 22.64281 22.66332 22.66420 22.66900 22.66921 22.76798 22.76861 31.48862 31.49161 31.52817 41.52947 41.52977 41.55031 41.55097 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 O O O O N N N 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 -0.198721 -0.201772 -0.199017 -0.199458 -0.087516 -0.215067 -0.219404 -0.372946 -0.377026 -0.370168 -0.357138 -0.633058 0.092385 0.084666 0.085230 0.086111 0.183494 0.176846 0.179763 0.182482 -0.353422 -0.353679 -0.354264 -0.354240 -0.211370 -0.210653 -0.211242 -0.211195 0.220753 0.251436 0.221365 0.232194 0.251819 0.240746 0.252128 0.254846 0.234012 0.199368 0.228473 0.270413 0.269231 0.269722 0.269610 0.238767 0.238453 0.238529 0.238510 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 N C C C C C C C C C C C C C C C C C C C C C -0.198721 -0.201772 -0.199017 -0.199458 -0.087516 -0.215067 -0.219404 0.099243 0.076533 0.122398 0.149836 0.028795 0.092385 0.084666 0.085230 0.086111 0.183494 0.176846 0.179763 0.182482 -0.083009 -0.084448 -0.084542 -0.084630 0.027397 0.027800 0.027288 0.027315 0.00000 -1.72131893e-01 -1.06824268e+00 -7.79634453e-01 3.53548086e+02 -1.00795352e+01 2.70005113e+02 -2.95151402e+01 9.30032129e+00 1.63770066e+02 -8.3012 -4.5632 -0.0002 0.0004 0.0008 4.0510 6.8265 9.9386 16.5441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4135 9.7464 16.4970 23.8365 36.0455 43.8402 48.0898 100.6522 130.5081 136.5426 137.5423 138.1099 168.4431 173.5228 180.6247 197.3441 219.6353 229.3999 239.3741 260.3447 270.7823 292.2506 314.5844 337.1814 338.0717 383.9826 408.0097 414.5405 430.9726 442.0484 455.5186 455.6398 522.6464 523.1341 525.9153 550.4875 598.8617 612.1818 658.7771 658.8075 676.9129 677.3329 698.9722 701.4120 712.7540 717.2756 767.7040 771.8150 785.2782 785.4059 794.9479 795.8589 843.0774 854.4365 854.8847 906.4054 906.7134 954.8381 955.5404 974.2826 974.4277 993.0419 994.7494 1005.9062 1005.9959 1014.8666 1014.9412 1026.3247 1041.6338 1060.2164 1072.0761 1072.4017 1084.0680 1098.0626 1137.1151 1167.1109 1167.4684 1170.6929 1171.0072 1202.7668 1202.9913 1210.3408 1232.7611 1278.8580 1282.5771 1284.0605 1292.6624 1317.8951 1320.5687 1329.4702 1329.7081 1350.1789 1350.9642 1381.4709 1385.7559 1415.7025 1415.8685 1437.6859 1446.0009 1447.4863 1453.2924 1453.3243 1454.9703 1456.0612 1471.2437 1478.9661 1484.1575 1487.1158 1614.5594 1614.8008 1617.2466 1617.8895 1626.6108 1628.2543 1675.7239 1676.2880 2876.0462 2889.7747 2900.4799 3028.5459 3030.4025 3032.8293 3042.9528 3048.6810 3086.1428 3101.7088 3102.1677 3139.0283 3139.0916 3152.8492 3152.9819 3164.4815 3164.8983 3174.3696 3174.4993 6.4704 7.0573 7.8121 5.5676 5.4159 4.1211 5.8152 3.0348 3.6730 5.7459 5.0054 5.1460 3.1793 4.3121 6.3682 1.5781 2.0980 4.2129 5.0953 3.2877 3.5491 5.0943 4.5968 8.3882 8.0609 3.3194 2.9926 3.0796 3.1463 3.1785 4.8925 4.8858 7.2037 7.1915 6.7823 6.6708 10.2551 7.6829 4.7980 4.8012 5.0831 5.2011 5.8862 5.0049 3.1007 3.1876 1.4100 1.4427 5.0930 4.9564 1.6524 1.6771 4.6256 4.0109 4.3151 1.3895 1.3879 6.7330 6.7209 1.4130 1.4125 2.8581 2.8866 1.3462 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