Gaussian 09 GINC-KIMIK2119 CBGUSER 000005586 EM64L-G09RevD.01 14-Apr-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 349.70749999999975 0 1 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25443.inp" -scrdir="/scratch/" chk=000005586.chk nprocshared=8 mem=21GB #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 000005586 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 35 32 16 16 16 14 14 14 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 34.9688527 31.9720718 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 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 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 4 5 8 22 18 7 16 17 18 39 43 44 10 11 16 25 12 17 26 13 14 27 13 15 28 29 30 15 31 32 33 34 35 36 37 38 19 20 21 22 40 23 41 24 24 42 1.7268 1.4541 1.4541 1.7073 1.7527 1.2287 1.3767 1.4632 1.4634 1.3842 1.0149 1.0274 1.0273 1.5456 1.5494 1.529 1.0961 1.5494 1.529 1.0961 1.5283 1.5424 1.0919 1.5283 1.5425 1.092 1.0914 1.0962 1.5385 1.0945 1.0959 1.096 1.0945 1.0986 1.0949 1.0949 1.0985 1.4865 1.3791 1.379 1.3949 1.086 1.3949 1.085 1.3948 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 7 7 16 6 6 18 2 2 43 10 10 10 11 11 16 9 9 9 12 12 17 9 9 9 13 13 14 10 10 10 13 13 15 11 11 11 12 12 29 11 11 11 15 15 31 12 12 12 14 14 33 6 6 6 9 9 35 6 6 6 10 10 37 3 3 7 18 18 20 19 19 22 19 19 23 2 2 20 21 21 24 1 1 22 2 2 2 2 2 2 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 8 22 8 22 22 16 17 17 18 39 39 43 44 44 11 16 25 16 25 25 12 17 26 17 26 26 13 14 27 14 27 27 13 15 28 15 28 28 12 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 19 19 20 21 21 22 40 40 23 41 41 20 24 24 24 42 42 22 23 23 120.0638 108.9931 108.1389 108.8847 108.2717 100.7626 111.8348 111.8426 105.7365 118.8514 117.5281 123.4801 117.6886 117.695 113.8555 102.6137 104.9226 112.0974 115.7883 111.1034 109.9722 102.6201 104.9276 112.1026 115.7591 111.1091 109.9794 104.0329 107.7945 114.0904 100.7882 115.5016 113.3644 104.0314 107.8063 114.0915 100.7819 115.5005 113.3606 93.2874 114.4956 112.9469 114.4913 112.9457 108.2486 102.814 112.7742 110.8498 112.1357 110.096 108.1324 102.8058 110.8516 112.7747 110.102 112.1291 108.1385 104.6691 111.0433 111.9005 108.8338 112.2739 108.096 104.6672 111.8945 110.9745 112.2958 108.8808 108.1036 125.1387 119.134 115.7204 118.8782 118.8215 122.3004 118.8522 120.4971 120.6442 118.8549 123.4014 117.7101 117.9935 122.0101 119.9964 119.9924 119.0818 120.9243 121.8116 118.1846 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4 4 5 5 22 22 4 4 5 5 8 8 16 16 17 17 7 7 7 17 17 17 7 7 7 16 16 16 6 6 39 39 11 11 11 16 16 16 25 25 25 10 10 10 16 16 16 25 25 25 10 10 10 11 11 11 25 25 25 9 9 9 17 17 17 26 26 26 9 9 9 12 12 12 26 26 26 9 9 9 14 14 14 27 27 27 9 9 9 13 13 13 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 13 13 13 28 28 28 11 11 11 31 31 31 32 32 32 3 3 7 7 18 18 21 21 18 18 20 20 19 19 40 40 19 19 41 41 2 2 20 20 21 21 42 42 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 8 8 8 8 8 8 22 22 22 22 22 22 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 43 44 43 44 43 44 20 24 20 24 20 24 18 39 18 39 9 35 36 9 35 36 10 37 38 10 37 38 3 19 3 19 12 17 26 12 17 26 12 17 26 13 14 27 13 14 27 13 14 27 6 35 36 6 35 36 6 35 36 13 15 28 13 15 28 13 15 28 6 37 38 6 37 38 6 37 38 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 11 29 30 11 29 30 11 29 30 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 12 33 34 20 21 20 21 22 40 22 40 23 41 23 41 2 24 2 24 24 42 24 42 1 23 1 23 1 22 1 22 -4.7805 137.5242 -137.4438 4.8609 108.8331 -108.8621 24.2528 -155.7162 155.806 -24.1629 -90.0072 90.0238 119.9962 -55.8469 -121.6199 62.537 160.0865 42.8118 -78.0758 38.1269 -79.1478 159.9646 -160.0645 78.0758 -42.7694 -38.1099 -159.9696 79.1852 -0.0046 -179.0397 175.5754 -3.4597 -0.0037 -121.3756 119.2884 121.3959 0.024 -119.3121 -119.2826 119.3455 0.0094 34.5217 -71.9087 161.2394 -79.131 174.4386 47.5867 154.4927 48.0623 -78.7896 -22.705 96.0755 -144.2974 89.6139 -151.6056 -31.9785 -143.4405 -24.66 94.9671 -34.5139 71.9131 -161.2298 79.1356 -174.4375 -47.5803 -154.4974 -48.0704 78.7867 22.6615 144.2576 -96.0607 -89.654 31.9421 151.6237 143.4099 -94.994 24.6877 -53.6571 65.1904 -170.2967 57.9535 176.801 -58.6861 -179.4864 -60.6389 63.874 72.0622 -48.9079 -170.3124 -36.6251 -157.5952 81.0003 -160.6635 78.3664 -43.0381 53.6532 -65.1979 170.2939 -57.9674 -176.8185 58.6732 179.4821 60.631 -63.8773 -72.0273 170.344 48.93 36.6593 -80.9693 157.6166 160.6903 43.0617 -78.3524 -0.0214 118.1361 -121.4196 121.3847 -120.4578 -0.0136 -118.1784 -0.0209 120.4233 -26.0939 153.8955 153.0028 -27.0078 179.9902 -0.9351 0.0012 179.0759 -179.9802 -2.1392 0.0088 177.8498 -179.9844 -0.0148 0.9423 -179.0881 -0.0051 179.5528 -177.9692 1.5887 -0.0445 179.9868 179.9871 0.0185 -179.9782 -0.0084 0.4723 -179.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 14404 LenP2D= 44213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.03D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00325 0.00623 0.00714 0.00866 0.00940 0.01310 0.01538 0.01710 0.01737 0.01780 0.01895 0.01909 0.01924 0.02044 0.02162 0.02197 0.02209 0.02246 0.02262 0.02277 0.02437 0.02558 0.02865 0.02999 0.03392 0.03899 0.03972 0.04321 0.04476 0.04755 0.04786 0.04852 0.04983 0.05204 0.05243 0.05366 0.05502 0.05757 0.05856 0.05885 0.06055 0.06627 0.06716 0.06754 0.06796 0.07385 0.08005 0.08237 0.08351 0.08599 0.08957 0.09900 0.10106 0.10228 0.10272 0.11305 0.11985 0.12300 0.13467 0.14303 0.15467 0.15874 0.15982 0.15996 0.16033 0.16606 0.16872 0.18828 0.19116 0.20841 0.22043 0.22376 0.22473 0.22784 0.23613 0.23724 0.24654 0.24915 0.25025 0.25283 0.25404 0.25972 0.26192 0.26927 0.27449 0.28564 0.28880 0.29163 0.29686 0.31638 0.33022 0.33831 0.33856 0.34047 0.34119 0.34127 0.34133 0.34137 0.34213 0.34254 0.34276 0.34295 0.34541 0.34585 0.34658 0.34793 0.34860 0.35118 0.35300 0.35466 0.35691 0.42655 0.42887 0.43194 0.44764 0.45153 0.46874 0.48180 0.48474 0.48757 0.49810 0.52687 0.61304 0.92463 0.93997 RFO step: Lambda=-2.39567135D-07. 1 2 3 0.00115946 0.00000103 0.00000000 0.00000088 0.00000073 0.00000073 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 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2.90686 -0.22301 -0.01611 -2.13464 2.05695 2.09943 -0.01910 -2.11070 -2.09002 2.07464 -0.01696 0.62448 -1.23867 2.82602 -1.36680 3.05324 0.83473 2.71880 0.85566 -1.36285 -0.34742 1.73727 -2.42050 1.61580 -2.58270 -0.45728 -2.46566 -0.38097 1.74445 -0.59774 1.26369 -2.80442 1.39447 -3.02729 -0.81221 -2.69205 -0.83062 1.38445 0.37980 2.45970 -1.70552 -1.58536 0.49454 2.61250 2.49690 -1.70638 0.41158 -0.96937 1.09026 -3.00343 0.97453 3.03416 -1.05953 -3.13753 -1.07790 1.11160 1.26177 -0.85476 -2.94590 -0.61072 -2.72725 1.46480 -2.80888 1.35778 -0.73336 0.95936 -1.09621 2.99432 -0.98097 -3.03654 1.05398 3.13279 1.07722 -1.11545 -1.24950 2.96098 0.86835 0.62650 -1.44621 2.74435 2.82397 0.75126 -1.34137 -0.00952 2.05567 -2.12211 2.10085 -2.11714 -0.01173 -2.07770 -0.01250 2.09291 -0.45952 2.62957 2.67069 -0.52341 3.11574 -0.01431 0.02430 -3.10576 -3.11099 -0.00883 -0.02280 3.07936 -3.13008 -0.00586 -0.00006 3.12417 0.00242 3.13812 -3.10045 0.03526 -0.04130 3.10826 3.11898 -0.01465 -3.11772 0.01620 0.02968 -3.11959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000021 0.006404 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.299833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 4 5 8 22 18 7 16 17 18 39 43 44 10 11 16 25 12 17 26 13 14 27 13 15 28 29 30 15 31 32 33 34 35 36 37 38 19 20 21 22 40 23 41 24 24 42 1.8119 1.6256 1.6216 1.8333 1.9057 1.2618 1.4068 1.4948 1.4892 1.3956 1.0336 1.0334 1.0324 1.5948 1.5607 1.5476 1.1047 1.5614 1.5472 1.1048 1.5571 1.56 1.1028 1.5572 1.5597 1.103 1.1018 1.1052 1.5758 1.1059 1.1049 1.105 1.1057 1.1177 1.1039 1.1041 1.1196 1.5145 1.4165 1.418 1.4001 1.0965 1.4113 1.0954 1.4055 1.4092 1.0937 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 4 4 4 5 5 8 7 7 16 6 6 18 2 2 43 10 10 10 11 11 16 9 9 9 12 12 17 9 9 9 13 13 14 10 10 10 13 13 15 11 11 11 12 12 29 11 11 11 15 15 31 12 12 12 14 14 33 6 6 6 9 9 35 6 6 6 10 10 37 3 3 7 18 18 20 19 19 22 19 19 23 2 2 20 21 21 24 1 1 22 2 2 2 2 2 2 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 8 22 8 22 22 16 17 17 18 39 39 43 44 44 11 16 25 16 25 25 12 17 26 17 26 26 13 14 27 14 27 27 13 15 28 15 28 28 12 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 19 19 20 21 21 22 40 40 23 41 41 20 24 24 24 42 42 22 23 23 121.4623 105.1941 106.1088 110.5942 110.1334 101.4029 115.3249 114.4036 108.1416 121.2909 118.7072 119.1664 107.7306 109.5941 114.1395 102.6442 105.4082 112.304 115.4345 110.6132 110.1557 102.6977 105.3696 112.306 115.5648 110.5566 110.0762 102.4484 107.7519 113.3911 101.6634 116.3015 113.9759 102.7397 107.5184 113.4262 101.541 116.355 113.9459 94.1166 113.3852 112.6289 113.6699 112.5683 109.7914 103.109 112.0325 110.5669 112.5555 111.1779 107.437 102.9725 110.5114 112.1725 111.1318 112.6248 107.4599 104.0573 111.1051 109.4789 110.6924 113.2306 108.2639 103.9864 109.8276 111.3371 113.2401 110.3086 108.1494 124.1879 121.601 114.2076 117.3147 123.4855 119.1332 119.2777 120.2324 120.4869 120.9469 120.4323 118.5834 115.2961 122.8575 121.8387 119.506 120.9114 119.5817 122.2162 118.5046 119.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 4 4 5 5 22 22 4 4 5 5 8 8 16 16 17 17 7 7 7 17 17 17 7 7 7 16 16 16 6 6 39 39 11 11 11 16 16 16 25 25 25 10 10 10 16 16 16 25 25 25 10 10 10 11 11 11 25 25 25 9 9 9 17 17 17 26 26 26 9 9 9 12 12 12 26 26 26 9 9 9 14 14 14 27 27 27 9 9 9 13 13 13 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 13 13 13 28 28 28 11 11 11 31 31 31 32 32 32 3 3 7 7 18 18 21 21 18 18 20 20 19 19 40 40 19 19 41 41 2 2 20 20 21 21 42 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 8 8 8 8 8 8 22 22 22 22 22 22 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 43 44 43 44 43 44 20 24 20 24 20 24 18 39 18 39 9 35 36 9 35 36 10 37 38 10 37 38 3 19 3 19 12 17 26 12 17 26 12 17 26 13 14 27 13 14 27 13 14 27 6 35 36 6 35 36 6 35 36 13 15 28 13 15 28 13 15 28 6 37 38 6 37 38 6 37 38 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 11 29 30 11 29 30 11 29 30 14 33 34 14 33 34 14 33 34 12 33 34 12 33 34 12 33 34 20 21 20 21 22 40 22 40 23 41 23 41 2 24 2 24 24 42 24 42 1 23 1 23 1 22 1 23.5627 148.2822 -109.2664 15.453 133.9324 -101.3481 -6.7321 174.2574 126.4643 -52.5461 -116.3984 64.5911 102.4845 -66.9611 -131.1475 59.4069 164.9682 45.8185 -73.709 35.4699 -83.6798 156.7927 -166.1686 72.3598 -47.3984 -36.1571 -157.6287 82.6132 -2.7881 177.8888 166.6101 -12.713 -0.9028 -122.2814 117.8797 120.3216 -1.0571 -120.896 -119.7196 118.9017 -0.9372 35.756 -70.9853 161.9045 -78.3365 174.9222 47.8119 155.7521 49.0108 -78.0995 -19.9657 99.4649 -138.753 92.5226 -148.0468 -26.2647 -141.3322 -21.9016 99.8805 -34.2572 72.3889 -160.6973 79.8822 -173.4717 -46.5579 -154.2587 -47.6126 79.3012 21.7601 140.9288 -97.7122 -90.8334 28.3354 149.6943 143.0626 -97.7687 23.5902 -55.5227 62.4888 -172.0659 55.8472 173.8588 -60.6959 -179.76 -61.7485 63.6969 72.2862 -48.9863 -168.7956 -35.003 -156.2755 83.9152 -160.9447 77.7828 -42.0266 54.9614 -62.816 171.5549 -56.2091 -173.9865 60.3844 179.4952 61.7178 -63.9113 -71.5982 169.6393 49.7457 35.8879 -82.8746 157.2319 161.7932 43.0307 -76.8629 -0.5338 117.7949 -121.5699 120.3831 -121.2881 -0.6529 -119.0266 -0.6978 119.9374 -26.2808 150.7199 153.0617 -29.9376 178.5287 -0.8372 1.3924 -177.9736 -178.2481 -0.5061 -1.299 176.443 -179.3721 -0.3506 -0.0078 179.0137 0.1382 179.8052 -177.6447 2.0223 -2.3161 178.1298 178.737 -0.8171 -178.6566 0.9142 1.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.70749999999975 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234139 0.000000 6.663753 5.302614 0.000000 4.585331 1.454109 4.930151 0.000000 2.695984 1.454132 6.495995 2.519419 0.000000 8.046527 7.486341 2.762986 7.431239 8.614173 0.000000 6.678913 6.322776 2.320211 6.438516 7.379298 1.376653 0.000000 3.804974 1.707315 5.925820 2.577851 2.576145 7.810299 6.682997 0.000000 10.181732 9.620638 4.899802 9.540142 10.813471 2.368907 3.599457 9.710305 0.000000 10.193363 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9.275955 10.999328 2.398600 3.697445 10.392603 0.000000 10.495037 10.067488 5.023521 9.755134 11.147978 2.392729 3.688518 10.853527 1.594822 0.000000 11.416509 10.266675 5.101219 9.576498 11.487644 3.306094 4.648135 11.037791 1.560675 2.463500 0.000000 11.376266 10.667151 5.334038 10.213827 11.669122 3.285191 4.621903 11.635968 2.465007 1.561433 2.279789 0.000000 11.069089 9.916284 4.522237 9.264026 10.977979 3.103843 4.409469 10.916137 2.430630 2.436223 1.557104 1.557161 0.000000 12.840826 11.807447 6.585993 11.132221 13.005661 4.592469 5.984750 12.575242 2.520692 2.968597 1.559987 2.453444 2.416664 0.000000 12.819093 12.051323 6.712431 11.517241 13.117464 4.585684 5.974242 12.944578 2.983971 2.517343 2.455967 1.559732 2.414404 1.575798 0.000000 9.076683 8.284389 3.686720 7.851045 9.574416 1.494789 2.452030 8.857937 1.547610 2.500022 2.627823 3.515662 3.156688 3.948735 4.404790 0.000000 9.047581 8.838429 4.067469 8.697144 9.840249 1.489172 2.434708 9.662615 2.499046 1.547187 3.532345 2.629995 3.182408 4.401235 3.945602 2.416243 0.000000 6.159438 5.290433 1.261843 5.116452 6.366244 2.442573 1.395593 6.259279 4.709242 4.795301 5.351307 5.440046 4.927977 6.799017 6.849416 3.409274 3.596558 0.000000 4.646017 4.147718 2.426693 4.376381 5.161552 3.770911 2.444347 5.062369 6.053254 6.092678 6.819262 6.850229 6.431393 8.257769 8.277833 4.671526 4.754044 1.514520 0.000000 4.133176 2.805697 2.880647 2.974333 3.948125 4.904054 3.681086 3.882119 7.072416 7.280179 7.675635 7.928454 7.300804 9.182087 9.330928 5.637789 6.032849 2.503815 1.416493 0.000000 4.095081 4.694876 3.677084 5.328026 5.485415 4.319860 2.939660 5.410139 6.603969 6.425183 7.579073 7.338759 7.199549 8.912215 8.775537 5.300362 4.956040 2.583426 1.417963 2.443921 0.000000 2.823807 1.905654 4.261792 2.827241 2.896299 6.152792 4.840901 2.893768 8.346976 8.506891 9.032480 9.223504 8.668495 10.528294 10.644029 6.888068 7.183713 3.795592 2.430329 1.400099 2.791739 0.000000 2.776002 4.218395 4.852696 5.246177 4.780342 5.721558 4.331086 4.749083 7.974537 7.810416 8.968349 8.742099 8.601092 10.311833 10.180164 6.635769 6.331730 3.872134 2.461836 2.833595 1.411318 2.428702 0.000000 1.811940 2.917750 5.089664 4.151183 3.454747 6.512766 5.120421 3.462318 8.758480 8.756774 9.622327 9.601422 9.259940 11.052624 11.042824 7.332438 7.330848 4.347608 2.834580 2.451913 2.436560 1.405496 1.409225 0.000000 11.090128 10.453971 5.780001 10.000031 11.756310 3.282764 4.443810 10.937278 1.104717 2.258574 2.206825 3.235026 3.386794 2.672635 3.325550 2.189454 3.258935 5.546797 6.790632 7.814553 7.247807 9.035452 8.570678 9.385854 0.000000 11.079919 10.905686 6.026784 10.681879 11.978651 3.284698 4.443674 11.611995 2.258659 1.104797 3.220113 2.206831 3.385869 3.287985 2.656842 3.274012 2.188124 5.667698 6.855644 8.110997 7.011680 9.271865 8.350791 9.396548 2.433471 0.000000 11.471018 10.050922 5.101126 9.223904 11.341268 3.761183 4.955651 10.759375 2.240224 3.457151 1.102844 3.334040 2.272143 2.246780 3.448208 2.858371 4.331419 5.478636 6.922339 7.609917 7.824983 8.975279 9.174187 9.689196 2.713280 4.230257 0.000000 11.390597 10.813019 5.533552 10.442692 11.685663 3.722722 4.904913 11.896169 3.455751 2.241485 3.334460 1.103043 2.272985 3.448252 2.246339 4.305562 2.854107 5.639270 6.976652 8.085244 7.371622 9.334461 8.744152 9.645691 4.243616 2.721726 4.342833 0.000000 10.070641 8.855760 3.446280 8.221524 9.889830 2.475230 3.609023 9.913641 2.711886 2.725287 2.236192 2.239735 1.101836 3.429945 3.429934 2.859419 2.901942 3.934183 5.438654 6.258906 6.283334 7.629432 7.667034 8.261063 3.793694 3.805660 2.686906 2.691867 0.000000 11.857453 10.509053 5.137755 9.751051 11.520512 4.138743 5.378797 11.595249 3.437924 3.441601 2.229417 2.228715 1.105196 2.669944 2.663649 4.193245 4.218417 5.730420 7.233855 7.997208 8.077303 9.377600 9.461938 10.049672 4.298041 4.293195 2.688891 2.690185 1.805588 0.000000 13.202752 12.292729 7.235664 11.656441 13.554784 5.028316 6.377393 12.923378 2.695586 3.321632 2.225058 3.232112 3.388375 1.105888 2.245666 4.159450 4.796740 7.314920 8.712993 9.668781 9.290975 10.979030 10.666377 11.445174 2.373544 3.361996 2.738607 4.240073 4.316118 3.760318 0.000000 13.596911 12.342188 7.112802 11.548777 13.535684 5.436292 6.811541 13.155041 3.488826 3.989783 2.205785 3.208970 2.860441 1.104929 2.227563 4.792776 5.361351 7.485959 8.976471 9.801181 9.734260 11.175799 11.133663 11.795877 3.661869 4.360059 2.505815 4.080137 3.887512 2.685880 1.782183 0.000000 13.557499 12.682408 7.278451 12.093916 13.686890 5.420372 6.790076 13.675072 3.998026 3.487379 3.201681 2.204921 2.847416 2.227048 1.105025 5.352643 4.791624 7.545792 8.995446 10.001237 9.537454 11.330445 10.941710 11.773428 4.393516 3.654492 4.067084 2.509239 3.876891 2.664875 2.991820 2.373380 0.000000 13.180914 12.661017 7.420634 12.227005 13.728811 5.028913 6.372678 13.482670 3.354335 2.698749 3.243420 2.226478 3.390406 2.246425 1.105746 4.822489 4.152971 7.396532 8.752340 9.895222 9.099333 11.159362 10.480808 11.441134 3.423412 2.363458 4.249890 2.734025 4.322033 3.754657 2.425395 2.985717 1.782406 0.000000 8.839099 8.315752 4.305041 8.012652 9.656542 2.164907 2.664787 8.677590 2.206074 3.095996 3.522402 4.371306 4.216779 4.669071 5.147096 1.117696 2.887732 3.754777 4.750408 5.742884 5.188761 6.865846 6.431804 7.177787 2.356665 3.581030 3.704772 5.143875 3.963517 5.266320 4.644683 5.572714 6.170453 5.376277 0.000000 9.059721 7.872221 3.376355 7.252871 9.228010 2.133859 2.834077 8.441703 2.227392 3.395660 2.737003 4.098731 3.313521 4.216241 4.923223 1.103864 3.347484 3.376112 4.655357 5.377973 5.529644 6.675173 6.815992 7.312582 2.837672 4.256085 2.541931 4.916551 2.899486 4.193153 4.497587 4.864152 5.772246 5.501191 1.800300 0.000000 9.004567 8.844500 4.064351 8.754108 9.695211 2.133575 2.809126 9.836560 3.406352 2.227333 4.138903 2.748742 3.371487 4.934902 4.214760 3.354115 1.104125 3.697153 4.795640 6.068563 4.947908 7.187853 6.295425 7.305858 4.250344 2.823149 4.971157 2.540051 2.987884 4.252830 5.485529 5.804030 4.867463 4.476592 3.922471 4.142436 0.000000 8.819123 8.996425 4.714801 9.024287 9.992338 2.164379 2.656979 9.676914 3.076229 2.202234 4.368826 3.528519 4.236072 5.123726 4.661263 2.881566 1.119634 3.974642 4.864220 6.225849 4.774575 7.239832 6.065020 7.192159 3.536965 2.354065 5.147223 3.717749 4.001541 5.287218 5.322674 6.157686 5.572759 4.634108 2.926012 3.916518 1.800784 0.000000 6.550316 6.570043 3.246661 6.677627 7.682192 2.108176 1.033642 7.126486 4.101576 4.072229 5.279982 5.234165 5.211464 6.530073 6.509324 2.855510 2.784361 2.102888 2.577312 3.880375 2.632262 4.834105 3.934875 4.874990 4.646349 4.620441 5.613287 5.526875 4.516645 6.235862 6.779278 7.435374 7.401565 6.759625 2.652325 3.377843 3.270362 2.569738 0.000000 4.996389 2.877842 2.595106 2.426481 4.117038 5.012557 3.993161 4.059960 7.021201 7.375032 7.423240 7.877951 7.052622 8.963160 9.228176 5.616994 6.277307 2.693235 2.184690 1.096506 3.441909 2.172638 3.929890 3.442824 7.801192 8.293281 7.230434 8.092296 5.999266 7.647224 9.499397 9.477201 9.842944 9.891030 5.854545 5.161233 6.334798 6.632270 4.396120 0.000000 4.937070 5.789028 4.004308 6.380291 6.534749 3.947406 2.691715 6.468377 6.165492 5.795023 7.252138 6.785742 6.867150 8.471315 8.204013 5.010278 4.284577 2.826434 2.187221 3.441506 1.095380 3.886280 2.161235 3.420646 6.769765 6.264586 7.637692 6.767889 6.045807 7.796537 8.811998 9.360111 8.987149 8.424846 4.863073 5.451938 4.255933 3.949402 2.216483 4.355476 0.000000 2.886199 5.085706 5.810584 6.243681 5.462824 6.363455 5.014824 5.450867 8.561897 8.278973 9.654103 9.278558 9.293966 10.923897 10.700694 7.294478 6.777241 4.764757 3.456052 3.927192 2.184917 3.419101 1.093692 2.168825 9.096629 8.702544 9.938269 9.227438 8.410891 10.188608 11.230946 11.799302 11.479794 10.906382 7.005266 7.593876 6.715443 6.359925 4.476743 5.023377 2.497568 0.000000 4.465552 2.362812 6.891473 2.687931 3.413071 8.865395 7.703339 1.033426 10.646359 11.233859 11.200511 11.974276 11.147005 12.747659 13.226504 9.118892 10.134921 6.706811 5.663227 4.420935 6.181617 3.658482 5.657884 4.410252 11.170589 12.027486 10.823437 12.297410 10.162876 11.780148 13.087438 13.265394 13.944693 13.808735 8.960320 8.592578 10.359858 10.211612 7.661466 4.363867 7.237970 6.410924 0.000000 3.086560 2.386651 7.401070 3.576561 2.822437 9.258336 7.961316 1.032356 11.237537 11.623262 11.936938 12.434935 11.780142 13.464585 13.774744 9.703085 10.371241 7.018268 5.714946 4.603260 5.859999 3.418318 4.979814 3.653737 11.775934 12.346310 11.701936 12.647739 10.768198 12.475358 13.807796 14.074234 14.510374 14.280861 9.486011 9.348794 10.503415 10.322267 7.788376 4.907002 6.895675 5.517490 1.733879 0.000000 0.5853135 0.0676847 0.0635723 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 14186 LenP2D= 43355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1867.20076544356 -1866.36719705290 0.833568390661 -1867.35797157296 -0.990774520061 -1867.87136354961 -0.513391976649 -1867.91980499644 -0.048441446830 -1867.98770634724 -0.067901350791 -1867.99225855622 -0.004552208980 -1867.99329081785 -0.001032261634 -1867.99340073276 -0.000109914907 -1867.99340715465 -0.000006421890 -1867.99344747353 -0.000040318884 -1867.99344531066 0.000002162876 -1867.99344846270 -0.000003152046 -1867.99344852808 -0.000000065377 -1867.99344861301 -0.000000084936 -1867.99344861588 -0.000000002867 -1867.99344861660 -0.000000000724 -1867.99344861661 -0.000000000008 -1867.99344861661 0.000000000005 -1867.99344861663 -0.000000000019 -1867.99344862 20 1.863664882499e+03 -9.149235283488e+03 3.040218189183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86699470e+00 -1.91365641e+00 -2.17867022e+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 17 16 8 8 8 7 7 7 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 0.033447102 -0.028378969 -0.008488116 -0.048346645 -0.036718312 -0.083424589 -0.017798565 0.044471708 0.021493619 -0.059174506 0.143119419 0.075589117 0.147606998 -0.062711254 0.047870887 -0.009636100 0.002868567 0.001667365 0.014075104 0.010814317 0.008471106 0.009625564 0.016357240 -0.047893004 -0.002932797 0.007812376 -0.011533978 -0.005542666 -0.005275329 0.011920835 -0.001295163 0.008525474 -0.014736915 -0.004350397 -0.008337671 0.014781335 0.010101303 0.005328017 0.003978921 -0.003283057 0.004084863 -0.009671206 -0.005338364 -0.005553832 0.007852388 -0.010507321 0.011841027 -0.010920820 -0.013108240 -0.002852484 0.013891358 0.015802815 -0.022580200 -0.013583087 -0.033347858 -0.000152938 -0.002790683 0.013976268 0.010785348 -0.002130653 0.017267855 -0.022705525 -0.002769512 -0.034200502 -0.024977262 0.003651579 -0.004262424 -0.012403537 0.000929016 -0.015978978 0.002340785 0.000247587 -0.003109201 -0.000352444 -0.005082330 -0.003826682 -0.004190912 0.001796998 0.002362585 0.004108833 -0.006249509 0.001055260 -0.003322302 0.006901550 0.007289559 -0.000908203 0.000271676 -0.004148343 0.003791071 0.001702748 -0.002173402 -0.001883036 -0.006788925 -0.002210023 0.005317878 -0.002994894 -0.003091463 0.000432710 0.005650926 -0.002901595 -0.006538291 0.001501183 0.005678347 -0.009734670 -0.008133152 0.004101072 0.004778249 -0.001169533 0.003484004 0.001133864 0.005233971 0.005003321 -0.012235346 -0.003184593 0.007212165 -0.010058481 -0.007505002 -0.002276374 0.005336510 0.003740513 -0.005818540 -0.001987026 0.001356606 0.004906305 -0.003866132 -0.000232104 -0.002281765 -0.002678334 0.004259481 -0.002054655 -0.002845765 0.004521838 0.147606998 0.025399798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1868.08122722640 -1868.08127669619 -0.000049469792 -1868.08124449984 0.000032196351 -1868.08128038389 -0.000035884053 -1868.08161134707 -0.000330963178 -1868.08160964074 0.000001706328 -1868.08161186670 -0.000002225966 -1868.08161205780 -0.000000191098 -1868.08161226086 -0.000000203061 -1868.08161226555 -0.000000004690 -1868.08161226603 -0.000000000479 -1868.08161226617 -0.000000000135 -1868.08161226619 -0.000000000025 -1868.08161227 13 1.860895794172e+03 -9.006080035741e+03 2.970612099893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735279 -88.320372 -18.775165 -18.774864 -18.744742 -14.062859 -14.039440 -14.036071 -10.016636 -10.008890 -9.982080 -9.955617 -9.954858 -9.954174 -9.949750 -9.933163 -9.929600 -9.910197 -9.909432 -9.899235 -9.898414 -9.890513 -9.890194 -9.878008 -9.214171 -7.910771 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0.172916 0.178682 0.184553 0.190324 0.202191 0.203372 0.208163 0.214574 0.226655 0.233388 0.241435 0.244406 0.250965 0.256934 0.261356 0.266702 0.270530 0.278192 0.282786 0.289945 0.296183 0.300389 0.305104 0.312744 0.319539 0.323255 0.324594 0.329413 0.340674 0.345456 0.350057 0.356177 0.361571 0.363483 0.371349 0.376421 0.382906 0.385818 0.397512 0.402762 0.405745 0.411727 0.418411 0.426981 0.432072 0.434553 0.441408 0.445896 0.447440 0.450621 0.457234 0.465271 0.468534 0.472129 0.474285 0.482494 0.488723 0.502736 0.511294 0.514488 0.519784 0.534999 0.543840 0.555435 0.560591 0.577280 0.583636 0.589984 0.608624 0.619885 0.635664 0.639000 0.647192 0.652265 0.674669 0.691046 0.695197 0.702193 0.713339 0.726642 0.749405 0.754368 0.767307 0.770416 0.787981 0.796389 0.806029 0.825344 0.832788 0.838803 0.850965 0.866641 0.891819 0.896314 0.902573 0.921646 0.926632 0.938154 0.944758 0.951911 0.958151 0.964750 0.986617 1.001994 1.006480 1.024957 1.032071 1.045160 1.052525 1.069001 1.080711 1.086201 1.096599 1.114683 1.117150 1.130466 1.148709 1.153410 1.193098 1.201713 1.206563 1.225868 1.228033 1.255514 1.299371 1.307256 1.355660 1.373193 1.379911 1.407485 1.446903 1.483487 1.546814 1.550285 1.562271 1.702148 5.036196 5.051026 5.080297 5.859472 5.880924 5.900773 7.346931 8.819983 22.230740 22.459806 22.477632 22.531219 22.555351 22.567666 22.571056 22.628543 22.632875 22.640467 22.663221 22.668333 22.681452 22.691357 22.697556 22.753554 31.370120 31.452393 31.526885 41.414637 41.438001 41.553240 191.589656 217.722324 137.016831 121.098434 29.118753 29.118639 29.117334 22.046013 22.047475 22.048767 15.956646 15.955887 15.952697 15.953705 15.954467 15.954706 15.952973 15.957379 15.957325 15.957966 15.957861 15.958540 15.958511 15.958303 15.958024 15.956675 21.398305 18.408249 20.478843 20.497774 20.498117 17.470897 17.476194 17.477889 2.562437 2.296439 2.232505 2.848873 1.895336 2.071126 1.631452 2.165033 1.654198 1.765630 1.961726 1.440469 1.674274 2.405628 1.472804 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1.770000 1.669127 1.970149 2.053806 2.197824 1.970638 2.270018 2.178715 1.777432 1.554549 1.947655 2.095219 2.201948 2.706418 2.087436 2.374294 2.046659 2.303012 2.235887 2.529085 2.259866 2.301870 1.835837 2.410622 2.136361 2.132515 2.178605 2.504819 2.107561 2.042456 1.942069 2.540182 2.443135 2.044912 2.095683 2.478357 2.988657 2.906376 1.979461 2.142391 2.286943 2.070768 1.976630 2.169939 2.443382 2.523126 2.565137 2.475100 2.624183 2.666141 2.018377 2.408682 2.533823 2.412919 2.515462 2.577819 2.747433 2.682040 2.611256 2.828090 2.583589 2.751853 2.913860 2.950443 2.908267 2.995269 2.835408 2.911495 2.894475 2.961045 2.992156 2.986094 3.056405 2.990880 2.843595 2.907016 3.072402 2.972942 3.031661 3.054850 3.235739 2.909743 3.212963 2.744514 3.058140 3.132403 2.844682 2.920777 2.796596 2.949812 2.852371 2.772961 2.825510 2.977133 2.777405 2.904015 2.819082 3.371046 4.709879 3.293198 3.490018 2.916304 4.591170 4.030103 3.141774 5.120873 13.824358 13.875620 13.880417 16.510948 16.576305 16.512091 29.747064 34.869313 57.409660 57.419106 57.410370 57.405790 57.405609 57.417072 57.404047 57.408626 57.393342 57.407385 57.402214 57.397752 57.364616 57.374792 57.386575 57.385750 80.078010 80.091675 80.052970 105.856427 105.853432 105.844293 495.377875 561.969303 1.860895794172D+03 PT9198.300S 2017-04-14T02:47:55.000+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 Cl S O O O N N N 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 0.070607 1.121119 -0.211662 -0.542861 -0.537233 0.025392 -0.413369 -0.820303 -0.119666 -0.121303 -0.195950 -0.196334 -0.535552 -0.501215 -0.500916 -0.486762 -0.484737 0.177428 0.375923 -0.382256 -0.385463 -0.001136 -0.203205 -0.220830 0.228407 0.228692 0.253385 0.254181 0.303108 0.217605 0.209554 0.239472 0.239620 0.209594 0.189367 0.254322 0.254674 0.188566 0.271103 0.322060 0.244493 0.266010 0.357112 0.358956 0.00000 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74385 1.22399 0.97499 1.00964 1.09462 0.92490 1.78367 1.80108 1.80242 0.22867 0.22717 0.22749 0.68188 0.90497 0.91732 0.58927 0.90555 0.95839 0.74104 1.22736 0.97791 1.00506 1.14450 0.59581 1.79742 1.79741 1.79557 0.20877 0.20879 0.20949 0.70775 0.70724 0.68021 0.40387 0.43246 0.41839 1.13254 0.85915 0.97711 0.85921 1.30897 1.02844 1.03267 0.43690 0.23725 0.35284 1.13287 0.85888 0.98119 1.01464 1.11752 0.92717 1.21717 0.43659 0.34425 0.50297 1.13289 0.85887 0.98260 1.01547 1.02774 1.22422 1.00230 0.39642 0.49546 0.37072 1.15946 0.83074 0.84235 0.74923 0.80089 1.13120 1.04895 0.02926 0.24975 0.18139 1.15919 0.83110 0.82667 0.72395 0.89773 1.03928 1.14757 0.10836 0.26701 0.40417 1.15963 0.83079 0.85638 0.86096 1.05574 1.04765 0.88073 0.37161 0.36309 0.28736 1.17437 0.81403 0.72294 0.59200 0.85963 0.85775 0.88526 0.02940 0.03399 0.14225 1.17437 0.81404 0.72329 0.58979 0.86780 0.88950 0.84526 0.05019 0.13549 0.01596 1.17439 0.81409 0.72641 0.58438 0.85292 0.87595 0.86748 0.04127 0.16343 0.09450 1.17439 0.81409 0.72637 0.58375 0.85021 0.85315 0.89268 0.02746 0.05406 0.21650 1.17431 0.81417 0.72205 0.65726 0.94029 0.86556 0.84947 0.28661 0.11663 0.09109 1.17433 0.81421 0.72363 0.63516 0.86671 0.89464 0.88147 0.11455 0.20841 0.15969 1.17433 0.81421 0.72375 0.63501 0.87328 0.89731 0.87187 0.12612 0.19581 0.16579 1.17436 0.81411 0.73286 0.65993 0.87129 0.94151 0.81037 0.09921 0.25193 0.10008 1.17436 0.81411 0.73299 0.65615 0.84811 0.84626 0.92923 0.09113 0.13798 0.23038 1.17452 0.81400 0.79048 0.23525 0.88891 0.84331 0.76203 0.08862 0.07016 0.15112 1.17437 0.81390 0.75640 0.46431 0.90446 0.91424 0.78128 -0.07630 -0.28182 0.22651 1.17438 0.81388 0.75492 0.60779 0.89464 0.98766 0.72953 0.01710 0.21283 0.19026 1.17440 0.81402 0.75412 0.56397 0.92831 0.92726 0.75325 0.14878 0.07260 0.23332 1.17442 0.81381 0.74403 0.59409 0.87190 0.85373 0.84827 -0.01506 -0.16512 0.23277 1.17438 0.81406 0.75551 0.51600 0.90249 0.94083 0.77218 -0.04042 0.14717 0.22144 1.17446 0.81391 0.74441 0.69819 0.79268 0.92439 0.82554 -0.00887 -0.07559 0.22731 0.51871 0.26378 0.51867 0.26635 0.51840 0.23795 0.51857 0.24129 0.51058 0.19077 0.51485 0.27225 0.51621 0.28243 0.51599 0.25432 0.51605 0.25400 0.51628 0.28186 0.51391 0.29309 0.51435 0.23201 0.51494 0.23767 0.51375 0.30108 0.49224 0.23309 0.49646 0.16854 0.51388 0.23479 0.50965 0.22393 0.48388 0.16932 0.48536 0.18202 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 Cl S O O O N N N 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 0.000132 0.940940 -0.225074 -0.533243 -0.506694 -0.023222 -0.405031 -0.713955 -0.111626 -0.105692 -0.194809 -0.192650 -0.517439 -0.472796 -0.477477 -0.455661 -0.460712 0.181599 0.322656 -0.382991 -0.370027 0.047160 -0.203652 -0.116428 0.217512 0.214974 0.243643 0.240134 0.298649 0.212895 0.201361 0.229689 0.229949 0.201859 0.193004 0.253636 0.247393 0.185176 0.274669 0.334994 0.251329 0.266417 0.346797 0.332616 0.00000 -1.39466886e+00 -2.62667808e+00 -1.67824884e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5449 -6.6763 -4.2657 8.6796 -152.1210 -157.7238 -156.2459 -7.8089 -16.4218 -7.4565 3.2426 -2.3602 -0.8823 -7.8089 -16.4218 -7.4565 -237.7096 -75.8778 22.4367 -88.9482 -38.1154 -132.2578 -68.4155 1.0725 -2.6935 -41.3512 -18453.4949 -1853.0943 -693.5099 -211.8311 -877.0716 -275.5112 41.9157 110.1484 40.4452 -3477.4920 -3180.3230 -402.7380 -215.5382 -6.2520 28.1780 0 -1868.0816123 9.045E-9 4.32E-5 2.4107687,-1.7547666,-0.6560021,-5.8056993,-12.2091842,-5.5437316 C01 [X(C16H20Cl1N3O3S1)] -1.3946689 -2.6266781 -1.6782488 @ 0.000031870 -0.000005400 -0.000017878 -0.000086917 -0.000255347 -0.000022677 0.000008741 -0.000040116 -0.000021496 -0.000087806 0.000140954 -0.000038287 0.000063991 -0.000015584 0.000065786 0.000039921 -0.000066247 -0.000039260 -0.000104397 -0.000002830 0.000020022 0.000095078 0.000044750 -0.000015242 -0.000003360 0.000001731 0.000012542 0.000036049 0.000004409 0.000006325 -0.000011806 -0.000014143 0.000012452 -0.000012935 0.000013431 -0.000013324 0.000009618 -0.000002174 -0.000000183 0.000003205 -0.000009748 0.000007446 0.000006221 -0.000000121 -0.000011769 0.000028046 -0.000009132 0.000005212 0.000020405 0.000026364 -0.000012587 0.000002159 0.000025534 0.000011198 0.000076678 0.000075046 -0.000000817 -0.000099415 -0.000045961 -0.000029572 -0.000007948 -0.000027140 -0.000000953 0.000180354 0.000125842 -0.000016493 0.000001911 -0.000014769 0.000002825 -0.000093928 0.000057297 0.000020508 0.000004774 -0.000010742 0.000008110 0.000001730 0.000002385 0.000000571 -0.000002332 -0.000010143 0.000002954 0.000002436 0.000004735 -0.000006298 0.000000486 -0.000004309 -0.000002781 0.000006903 -0.000008656 -0.000006046 -0.000002999 -0.000005405 0.000006382 -0.000001512 -0.000012317 -0.000000372 -0.000000120 -0.000003222 -0.000007195 -0.000002586 0.000004066 -0.000000605 -0.000008095 0.000016804 0.000014167 -0.000008455 0.000000981 0.000006558 -0.000000909 -0.000001297 0.000000253 -0.000008839 0.000007263 0.000009336 0.000013738 0.000007886 0.000001271 0.000011927 -0.000001985 0.000014729 -0.000008362 0.000022135 0.000006461 0.000006367 0.000013173 0.000010259 -0.000047945 -0.000023462 0.000018650 -0.000051939 -0.000004535 -0.000000180 349.70749999999975 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005586 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.70749999999975 0 1 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27187.inp" -scrdir="/scratch/" chk=000005586-Freq.chk nprocshared=8 mem=21GB #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 000005586 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 35 32 16 16 16 14 14 14 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 34.9688527 31.9720718 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 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 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000089 0.080300 0.025510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.606308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.4905110427 296 680 296 97 97 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 44 44 44 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 0 349.70749999999975 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.406648 0.000000 6.872748 5.418058 0.000000 4.972095 1.625633 4.911552 0.000000 3.359197 1.621622 6.462466 2.832695 0.000000 8.289697 7.681840 2.840241 7.399192 8.804828 0.000000 6.888344 6.470641 2.349255 6.381781 7.574502 1.406791 0.000000 3.434048 1.833291 6.575448 2.750606 2.842891 8.477930 7.232231 0.000000 10.511598 9.756140 4.835011 9.275954 10.999327 2.398600 3.697444 10.392603 0.000000 10.495037 10.067488 5.023521 9.755133 11.147978 2.392729 3.688518 10.853527 1.594822 0.000000 11.416509 10.266675 5.101219 9.576497 11.487644 3.306094 4.648135 11.037791 1.560675 2.463499 0.000000 11.376266 10.667151 5.334038 10.213827 11.669122 3.285192 4.621902 11.635968 2.465007 1.561432 2.279789 0.000000 11.069089 9.916284 4.522237 9.264025 10.977978 3.103844 4.409468 10.916137 2.430630 2.436222 1.557104 1.557160 0.000000 12.840826 11.807448 6.585993 11.132221 13.005661 4.592470 5.984750 12.575243 2.520693 2.968597 1.559988 2.453444 2.416665 0.000000 12.819093 12.051324 6.712432 11.517241 13.117464 4.585685 5.974242 12.944579 2.983971 2.517343 2.455967 1.559731 2.414404 1.575799 0.000000 9.076683 8.284389 3.686721 7.851044 9.574416 1.494789 2.452030 8.857937 1.547610 2.500022 2.627823 3.515662 3.156689 3.948735 4.404790 0.000000 9.047582 8.838430 4.067469 8.697144 9.840249 1.489172 2.434708 9.662615 2.499045 1.547186 3.532344 2.629995 3.182408 4.401235 3.945601 2.416242 0.000000 6.159437 5.290432 1.261844 5.116451 6.366243 2.442573 1.395594 6.259279 4.709241 4.795301 5.351307 5.440046 4.927977 6.799018 6.849417 3.409275 3.596559 0.000000 4.646018 4.147718 2.426693 4.376381 5.161552 3.770911 2.444348 5.062370 6.053254 6.092678 6.819262 6.850229 6.431393 8.257769 8.277833 4.671526 4.754044 1.514520 0.000000 4.133176 2.805697 2.880646 2.974332 3.948125 4.904054 3.681086 3.882119 7.072416 7.280179 7.675635 7.928454 7.300803 9.182087 9.330928 5.637789 6.032849 2.503814 1.416493 0.000000 4.095082 4.694876 3.677084 5.328027 5.485415 4.319859 2.939660 5.410140 6.603968 6.425183 7.579073 7.338759 7.199548 8.912215 8.775537 5.300362 4.956040 2.583425 1.417963 2.443922 0.000000 2.823807 1.905654 4.261792 2.827241 2.896299 6.152792 4.840902 2.893768 8.346975 8.506891 9.032480 9.223504 8.668494 10.528295 10.644029 6.888068 7.183713 3.795592 2.430329 1.400099 2.791740 0.000000 2.776002 4.218394 4.852696 5.246176 4.780342 5.721558 4.331086 4.749082 7.974537 7.810416 8.968349 8.742099 8.601092 10.311833 10.180165 6.635769 6.331730 3.872134 2.461836 2.833595 1.411318 2.428701 0.000000 1.811940 2.917751 5.089665 4.151183 3.454747 6.512766 5.120422 3.462318 8.758480 8.756774 9.622327 9.601422 9.259940 11.052624 11.042825 7.332438 7.330849 4.347608 2.834581 2.451914 2.436561 1.405496 1.409224 0.000000 11.090129 10.453972 5.780002 10.000031 11.756310 3.282764 4.443810 10.937278 1.104717 2.258574 2.206825 3.235026 3.386794 2.672635 3.325550 2.189454 3.258934 5.546797 6.790632 7.814553 7.247806 9.035452 8.570678 9.385854 0.000000 11.079919 10.905686 6.026785 10.681878 11.978651 3.284698 4.443673 11.611995 2.258659 1.104797 3.220113 2.206831 3.385869 3.287985 2.656842 3.274012 2.188123 5.667698 6.855644 8.110997 7.011679 9.271865 8.350791 9.396548 2.433470 0.000000 11.471018 10.050922 5.101126 9.223903 11.341267 3.761183 4.955650 10.759375 2.240224 3.457151 1.102844 3.334039 2.272143 2.246781 3.448208 2.858371 4.331418 5.478636 6.922338 7.609916 7.824983 8.975279 9.174187 9.689196 2.713281 4.230257 0.000000 11.390597 10.813019 5.533553 10.442692 11.685663 3.722723 4.904913 11.896169 3.455752 2.241485 3.334460 1.103043 2.272985 3.448252 2.246338 4.305562 2.854107 5.639270 6.976652 8.085244 7.371622 9.334461 8.744152 9.645691 4.243615 2.721726 4.342833 0.000000 10.070641 8.855761 3.446281 8.221524 9.889831 2.475231 3.609023 9.913642 2.711886 2.725287 2.236192 2.239734 1.101836 3.429945 3.429933 2.859419 2.901942 3.934184 5.438655 6.258906 6.283334 7.629432 7.667034 8.261064 3.793694 3.805659 2.686906 2.691866 0.000000 11.857453 10.509053 5.137755 9.751050 11.520512 4.138743 5.378797 11.595249 3.437924 3.441601 2.229417 2.228715 1.105196 2.669944 2.663649 4.193244 4.218417 5.730420 7.233854 7.997208 8.077302 9.377600 9.461938 10.049672 4.298041 4.293195 2.688890 2.690185 1.805588 0.000000 13.202753 12.292729 7.235664 11.656441 13.554784 5.028316 6.377393 12.923379 2.695586 3.321633 2.225058 3.232113 3.388376 1.105888 2.245667 4.159450 4.796740 7.314921 8.712993 9.668781 9.290975 10.979030 10.666378 11.445175 2.373544 3.361997 2.738607 4.240073 4.316119 3.760318 0.000000 13.596911 12.342188 7.112802 11.548776 13.535684 5.436293 6.811541 13.155041 3.488827 3.989782 2.205785 3.208970 2.860441 1.104929 2.227563 4.792776 5.361350 7.485959 8.976471 9.801181 9.734259 11.175799 11.133663 11.795878 3.661869 4.360059 2.505815 4.080137 3.887511 2.685879 1.782183 0.000000 13.557500 12.682408 7.278451 12.093916 13.686890 5.420373 6.790076 13.675072 3.998027 3.487379 3.201681 2.204921 2.847416 2.227049 1.105024 5.352643 4.791623 7.545793 8.995446 10.001237 9.537454 11.330445 10.941711 11.773428 4.393516 3.654492 4.067084 2.509239 3.876891 2.664876 2.991820 2.373380 0.000000 13.180914 12.661017 7.420635 12.227005 13.728811 5.028913 6.372678 13.482670 3.354336 2.698750 3.243420 2.226478 3.390406 2.246424 1.105746 4.822489 4.152971 7.396533 8.752340 9.895222 9.099333 11.159362 10.480808 11.441135 3.423412 2.363458 4.249890 2.734026 4.322033 3.754657 2.425395 2.985717 1.782406 0.000000 8.839100 8.315752 4.305042 8.012652 9.656542 2.164906 2.664786 8.677590 2.206073 3.095995 3.522402 4.371306 4.216779 4.669071 5.147096 1.117695 2.887732 3.754778 4.750408 5.742884 5.188760 6.865846 6.431805 7.177787 2.356665 3.581030 3.704772 5.143874 3.963518 5.266319 4.644682 5.572714 6.170453 5.376276 0.000000 9.059722 7.872221 3.376356 7.252871 9.228010 2.133859 2.834077 8.441704 2.227391 3.395659 2.737003 4.098730 3.313521 4.216241 4.923223 1.103864 3.347484 3.376113 4.655357 5.377973 5.529645 6.675173 6.815992 7.312582 2.837672 4.256085 2.541931 4.916551 2.899486 4.193153 4.497587 4.864152 5.772246 5.501191 1.800300 0.000000 9.004567 8.844500 4.064351 8.754108 9.695211 2.133575 2.809126 9.836560 3.406352 2.227333 4.138903 2.748742 3.371487 4.934903 4.214760 3.354115 1.104126 3.697153 4.795640 6.068563 4.947907 7.187853 6.295425 7.305858 4.250344 2.823149 4.971157 2.540051 2.987883 4.252830 5.485529 5.804030 4.867463 4.476593 3.922471 4.142436 0.000000 8.819123 8.996425 4.714802 9.024286 9.992338 2.164379 2.656979 9.676914 3.076228 2.202234 4.368826 3.528519 4.236071 5.123726 4.661263 2.881566 1.119634 3.974642 4.864220 6.225849 4.774575 7.239831 6.065020 7.192159 3.536964 2.354065 5.147223 3.717749 4.001541 5.287218 5.322674 6.157686 5.572759 4.634109 2.926011 3.916518 1.800785 0.000000 6.550317 6.570043 3.246661 6.677626 7.682192 2.108175 1.033642 7.126486 4.101575 4.072229 5.279982 5.234164 5.211464 6.530073 6.509324 2.855510 2.784361 2.102888 2.577312 3.880375 2.632262 4.834105 3.934875 4.874990 4.646349 4.620441 5.613286 5.526875 4.516645 6.235862 6.779278 7.435374 7.401565 6.759625 2.652325 3.377843 3.270362 2.569737 0.000000 4.996389 2.877842 2.595106 2.426481 4.117038 5.012557 3.993162 4.059960 7.021200 7.375032 7.423240 7.877951 7.052621 8.963160 9.228176 5.616994 6.277307 2.693234 2.184689 1.096505 3.441909 2.172638 3.929889 3.442824 7.801192 8.293281 7.230434 8.092296 5.999266 7.647223 9.499397 9.477201 9.842944 9.891030 5.854545 5.161233 6.334798 6.632269 4.396119 0.000000 4.937070 5.789028 4.004308 6.380291 6.534749 3.947406 2.691715 6.468377 6.165491 5.795022 7.252137 6.785741 6.867149 8.471315 8.204012 5.010278 4.284577 2.826433 2.187221 3.441506 1.095379 3.886279 2.161235 3.420647 6.769765 6.264585 7.637691 6.767888 6.045806 7.796536 8.811998 9.360111 8.987149 8.424846 4.863073 5.451938 4.255933 3.949402 2.216483 4.355476 0.000000 2.886199 5.085706 5.810584 6.243680 5.462824 6.363454 5.014824 5.450867 8.561896 8.278973 9.654103 9.278557 9.293965 10.923897 10.700693 7.294478 6.777241 4.764756 3.456052 3.927192 2.184916 3.419100 1.093692 2.168825 9.096628 8.702544 9.938269 9.227437 8.410891 10.188607 11.230946 11.799302 11.479793 10.906382 7.005266 7.593876 6.715442 6.359925 4.476743 5.023376 2.497568 0.000000 4.465553 2.362811 6.891473 2.687931 3.413071 8.865395 7.703340 1.033426 10.646359 11.233860 11.200511 11.974277 11.147005 12.747660 13.226505 9.118892 10.134922 6.706811 5.663227 4.420936 6.181618 3.658482 5.657884 4.410253 11.170590 12.027487 10.823437 12.297410 10.162877 11.780148 13.087438 13.265394 13.944694 13.808736 8.960321 8.592579 10.359858 10.211612 7.661466 4.363867 7.237971 6.410924 0.000000 3.086560 2.386651 7.401070 3.576561 2.822437 9.258336 7.961316 1.032355 11.237536 11.623262 11.936938 12.434935 11.780141 13.464585 13.774744 9.703085 10.371241 7.018268 5.714946 4.603260 5.859999 3.418317 4.979814 3.653738 11.775934 12.346310 11.701935 12.647739 10.768198 12.475357 13.807796 14.074234 14.510373 14.280861 9.486011 9.348794 10.503415 10.322267 7.788376 4.907001 6.895675 5.517490 1.733878 0.000000 C16H20ClN3O3S 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 0 349.70749999999975 AuxInfo=1/0/N:14,15,21,23,13,20,16,17,11,12,19,9,10,24,22,18,1,8,7,6,3,4,5,2/E:(1,2)(7,8)(9,10)(12,13)(22,23)/CRV:3.3,4.3,6.3,11.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:44ClSO1O1O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s2;;s9;s9;s10;s11s12;s11;s12s14;s6s9;s6s10;s3s7;s18;s19;s19;s2s20;s21;s1s22s23;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5853135 0.0676847 0.0635723 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= 18528 NPrTT= 92368 LenC2= 14186 LenP2D= 43355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1867.26146367658 -1865.84224607399 1.419217602586 -1867.10621152267 -1.263965448682 -1864.57799157417 2.528219948505 -1867.99765618738 -3.419664613210 -1867.94347605228 0.054180135098 -1867.98327967642 -0.039803624138 -1868.07775470892 -0.094475032502 -1868.07995531400 -0.002200605086 -1868.08118952988 -0.001234215881 -1868.08135102094 -0.000161491054 -1868.08136422782 -0.000013206885 -1868.08149651194 -0.000132284112 -1868.08149244924 0.000004062693 -1868.08149741936 -0.000004970115 -1868.08149715227 0.000000267084 -1868.08149747639 -0.000000324113 -1868.08149751396 -0.000000037572 -1868.08149751556 -0.000000001599 -1868.08149751578 -0.000000000225 -1868.08149751577 0.000000000016 -1868.08149751576 0.000000000002 -1868.08149752 22 1.860896315310e+03 -9.006080655986e+03 2.970612332117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979199022. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.26D+02 8.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.40D+02 2.69D+00. 132 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.98D-01 1.05D-01. 132 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.45D-04 2.94D-03. 95 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.55D-07 3.33D-05. 15 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.21D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.90D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.615 5.779 218.725 5.217 1.072 160.875 532.201 39.546 468.241 -10.315 20.411 316.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3555S 2017-04-14T02:55:24.000+02:00 -100.73528 -88.32038 -18.77517 -18.77486 -18.74473 -14.06286 -14.03944 -14.03605 -10.01663 -10.00889 -9.98208 -9.95561 -9.95486 -9.95417 -9.94975 -9.93316 -9.92959 -9.91019 -9.90941 -9.89923 -9.89841 -9.89051 -9.89019 -9.87801 -9.21417 -7.91077 -7.04025 -7.02609 -7.02560 -5.93025 -5.92941 -5.92801 -0.99119 -0.96665 -0.91718 -0.89270 -0.84895 -0.82840 -0.81329 -0.79775 -0.77217 -0.73650 -0.71470 -0.68460 -0.67756 -0.64830 -0.62973 -0.62812 -0.60234 -0.58467 -0.56332 -0.54605 -0.52607 -0.51700 -0.49693 -0.48900 -0.48164 -0.47873 -0.47523 -0.46227 -0.44995 -0.44333 -0.44002 -0.43191 -0.42426 -0.40748 -0.40269 -0.39940 -0.38935 -0.38240 -0.37731 -0.37483 -0.36870 -0.35361 -0.34794 -0.34257 -0.33855 -0.31508 -0.31379 -0.30376 -0.30194 -0.30063 -0.28747 -0.28523 -0.28120 -0.28008 -0.27589 -0.26853 -0.26046 -0.25857 -0.25375 -0.25231 -0.24472 -0.24080 -0.23276 -0.21378 -0.19047 -0.10206 -0.09828 -0.08668 -0.05277 -0.03827 -0.01762 -0.00320 0.01474 0.03923 0.05440 0.05977 0.07129 0.07975 0.08668 0.08826 0.09487 0.09781 0.10349 0.11295 0.11469 0.11756 0.12387 0.12835 0.13153 0.13567 0.13856 0.14503 0.15407 0.15503 0.16655 0.17031 0.17291 0.17868 0.18456 0.19032 0.20220 0.20338 0.20818 0.21457 0.22665 0.23339 0.24145 0.24442 0.25097 0.25693 0.26136 0.26671 0.27053 0.27817 0.28278 0.28995 0.29618 0.30039 0.30510 0.31274 0.31954 0.32324 0.32460 0.32940 0.34068 0.34547 0.35007 0.35620 0.36160 0.36349 0.37133 0.37640 0.38290 0.38582 0.39751 0.40278 0.40575 0.41172 0.41841 0.42698 0.43207 0.43455 0.44142 0.44590 0.44744 0.45062 0.45723 0.46526 0.46855 0.47213 0.47429 0.48249 0.48872 0.50273 0.51132 0.51452 0.51981 0.53498 0.54384 0.55545 0.56061 0.57728 0.58363 0.58998 0.60864 0.61992 0.63567 0.63898 0.64721 0.65229 0.67468 0.69106 0.69520 0.70219 0.71334 0.72663 0.74944 0.75438 0.76732 0.77042 0.78807 0.79640 0.80604 0.82536 0.83278 0.83881 0.85097 0.86665 0.89182 0.89631 0.90259 0.92164 0.92663 0.93816 0.94477 0.95192 0.95816 0.96477 0.98661 1.00205 1.00649 1.02496 1.03208 1.04515 1.05254 1.06900 1.08070 1.08621 1.09659 1.11468 1.11716 1.13047 1.14870 1.15343 1.19310 1.20172 1.20658 1.22587 1.22803 1.25552 1.29936 1.30726 1.35565 1.37320 1.37990 1.40748 1.44693 1.48348 1.54680 1.55028 1.56228 1.70214 5.03621 5.05102 5.08028 5.85947 5.88093 5.90078 7.34692 8.81999 22.23074 22.45981 22.47763 22.53122 22.55535 22.56767 22.57106 22.62854 22.63288 22.64047 22.66323 22.66834 22.68146 22.69137 22.69756 22.75356 31.37012 31.45240 31.52690 41.41463 41.43800 41.55325 191.58965 217.72233 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 Cl S O O O N N N 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 0.000195 0.940726 -0.225122 -0.533241 -0.506620 -0.023044 -0.405080 -0.713903 -0.111133 -0.105484 -0.194960 -0.192895 -0.517213 -0.472827 -0.477425 -0.455629 -0.461157 0.181681 0.322654 -0.383074 -0.369999 0.047329 -0.203716 -0.116487 0.217375 0.214951 0.243638 0.240151 0.298566 0.212851 0.201351 0.229686 0.229934 0.201868 0.192960 0.253570 0.247439 0.185238 0.274675 0.334997 0.251344 0.266434 0.346792 0.332603 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 Cl S O O O N N N C C C C C C C C C C C C C C C C 0.000195 0.940726 -0.225122 -0.533241 -0.506620 -0.023044 -0.130405 -0.034507 0.106242 0.109467 0.048678 0.047256 -0.005797 -0.041790 -0.045623 -0.009099 -0.028480 0.181681 0.322654 -0.048077 -0.118655 0.047329 0.062718 -0.116487 0.00000 -1.40262160e+00 2.41138580e+00 1.96928641e+00 3.43614523e+02 5.77949633e+00 2.18724593e+02 5.21689111e+00 1.07193307e+00 1.60875051e+02 -21.8709 -6.5396 -0.0013 -0.0011 -0.0009 5.7693 10.1235 19.7559 24.0244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7137 19.5791 23.4381 40.7288 50.3811 71.7744 77.9520 105.1135 109.9351 121.1960 141.0247 163.0805 187.0125 214.7596 224.0037 247.2333 251.2237 259.7270 263.9314 280.6775 298.1801 323.6076 325.8648 356.6400 384.5835 407.7963 427.4625 439.6280 454.1875 464.4026 482.0061 500.6529 505.8170 554.3911 566.3638 645.1233 657.2631 701.8098 721.3398 726.5491 735.9839 741.3826 777.0990 783.1180 788.8097 811.2229 815.2439 818.1912 835.5993 848.9792 877.2553 882.0959 910.4991 918.9107 922.7410 925.5937 955.8283 959.3502 970.3211 978.3940 982.9456 993.7817 1033.3471 1036.7346 1056.4246 1059.3521 1063.6757 1071.8770 1074.1161 1099.1163 1116.5532 1119.6028 1130.9368 1145.8348 1155.7127 1156.0573 1183.3785 1186.3560 1196.8391 1221.7974 1222.5775 1235.5052 1262.6253 1264.6041 1266.4577 1270.6228 1278.9624 1295.7792 1297.2207 1318.9563 1322.0563 1328.1737 1340.4507 1353.7813 1392.2970 1446.7866 1465.5145 1467.6332 1471.8754 1474.6022 1487.9392 1502.3063 1526.0391 1558.7945 1593.3209 1617.4332 2853.7668 2877.8486 2991.6683 3006.0667 3012.9528 3019.2890 3036.4040 3040.5097 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