Gaussian 09 GINC-KIMIK2029 CBGUSER 000232725 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.3145999999998 0 1 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1783.inp" -scrdir="/scratch/" chk=000232725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232725 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 32 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 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 11 13 12 14 5 7 11 6 8 12 8 9 21 7 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 47 48 49 50 51 52 53 54 1.8329 1.8183 1.832 1.819 1.5097 1.4995 1.4782 1.51 1.4999 1.4789 1.5498 1.5336 1.1213 1.5498 1.5336 1.1214 1.1135 1.1116 1.1116 1.1135 1.0966 1.0955 1.0984 1.0956 1.0967 1.0979 1.1106 1.1106 1.1107 1.1108 1.5214 1.1097 1.1067 1.5206 1.107 1.1104 1.5376 1.1081 1.1091 1.5355 1.1083 1.1105 1.5267 1.1077 1.1075 1.5271 1.1072 1.1093 1.0963 1.0958 1.0958 1.0955 1.096 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 12 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 23 4 4 4 5 5 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 1 15 15 37 2 2 2 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 15 15 15 19 19 45 16 16 16 20 20 47 17 17 17 49 49 50 18 18 18 52 52 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 7 11 11 8 12 12 8 9 21 9 21 21 7 10 22 10 22 22 6 23 24 23 24 24 5 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 104.34 104.3197 109.8466 113.5691 110.6866 109.7349 113.4277 110.6201 107.8455 110.7476 111.2048 108.764 108.819 109.3954 107.8666 110.8158 111.1894 108.7322 108.8079 109.3634 110.1511 108.2355 112.5701 108.7476 109.7187 107.2987 110.1723 112.5684 108.2669 109.7126 108.741 107.2592 111.8437 111.2129 111.4031 107.304 107.0713 107.7748 111.173 111.8367 111.4064 107.2919 107.7832 107.1216 107.3889 105.6108 108.9578 115.5193 111.5147 107.55 107.5553 105.6179 108.9433 115.4934 111.3618 107.5784 110.3053 109.384 106.3566 111.7548 111.8398 106.996 111.8618 106.1211 108.8097 111.8336 110.9793 106.985 111.0888 110.3972 110.4884 109.5559 109.6269 105.5331 112.8973 110.4185 108.9101 109.7412 109.3747 105.2042 111.6141 109.8493 109.8891 109.6882 109.7653 105.8732 111.6381 109.9831 109.8034 109.7977 109.7368 105.7107 111.5913 111.1876 111.687 107.3769 107.3307 107.434 111.7631 111.0371 111.6045 107.3936 107.4972 107.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 14 14 14 12 12 12 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 7 7 7 22 22 22 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 13 13 13 12 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 33 34 15 37 38 4 35 36 16 39 40 8 9 21 8 9 21 6 23 24 6 23 24 1 33 34 1 33 34 7 10 22 7 10 22 5 25 26 5 25 26 2 35 36 2 35 36 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 53.9084 177.7046 -67.0168 83.3477 -39.9595 -155.1864 -53.8016 -177.6622 67.0294 -79.9408 157.8439 43.0293 -59.8928 -178.7954 59.3426 175.5516 56.6491 -65.2129 61.3016 -179.9241 -61.5005 -172.4922 -53.7179 64.7058 -152.7434 89.7418 -33.4437 83.1552 -34.3595 -157.545 60.0059 178.9221 -59.2201 -175.7162 -56.8 65.0578 -61.4231 61.3854 179.7795 172.6821 -64.5095 53.8846 154.616 -87.759 35.3185 -81.5877 36.0373 159.1148 60.186 -64.2823 178.693 -179.6538 55.8779 -61.1468 -60.5553 174.9764 57.9518 -67.9145 172.1301 51.8749 173.7397 53.7844 -66.4709 55.0026 -64.9527 174.7921 -60.1811 -178.6415 64.2791 179.5827 61.1223 -55.9571 60.5476 -57.9128 -174.9922 -172.9589 67.1332 -52.7179 -54.5665 -174.4744 65.6745 64.1198 -55.7881 -175.6392 177.3466 -60.9076 55.4482 -60.7368 61.0091 177.3648 59.1962 -179.0579 -62.7022 -67.7113 55.5513 170.5966 51.1739 174.4364 -70.5183 170.5583 -66.1791 48.8662 179.7239 -58.3854 57.7077 57.4885 179.3792 -64.5277 -57.8772 64.0135 -179.8934 -176.3537 -54.2147 61.7094 60.0089 -177.8521 -61.9279 -54.9242 67.2148 -176.861 59.9448 179.8049 -60.1978 -62.0388 57.8213 177.8186 -177.9677 -58.1076 61.8897 60.5053 -179.6001 -59.912 -61.7403 58.1543 177.8424 -177.5195 -57.6249 62.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 92326 LenC2= 15884 LenP2D= 47058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.19D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00270 0.00279 0.00303 0.00323 0.00399 0.00412 0.00466 0.00482 0.00502 0.00545 0.00618 0.00686 0.00707 0.00816 0.00974 0.01161 0.01431 0.01872 0.02514 0.03391 0.03468 0.03508 0.03516 0.03578 0.04184 0.04436 0.04585 0.04730 0.04786 0.04815 0.04818 0.04853 0.04893 0.05012 0.05076 0.05330 0.05333 0.05389 0.05489 0.05494 0.05512 0.05540 0.05561 0.05616 0.05647 0.05675 0.06254 0.06272 0.06466 0.06562 0.06797 0.06960 0.08282 0.08327 0.08350 0.08537 0.08967 0.09218 0.09242 0.09625 0.11210 0.11342 0.11851 0.11939 0.12107 0.12205 0.12209 0.12240 0.12400 0.13779 0.13990 0.14082 0.14229 0.15028 0.15650 0.15903 0.15938 0.15987 0.15999 0.16000 0.16002 0.16007 0.16010 0.16011 0.16019 0.16039 0.16162 0.16909 0.17778 0.18198 0.19347 0.20006 0.21858 0.21912 0.21952 0.22018 0.22226 0.22673 0.23029 0.23403 0.23960 0.24781 0.24916 0.26307 0.27219 0.27770 0.28314 0.28809 0.28976 0.29094 0.29097 0.29546 0.29736 0.29827 0.30321 0.30356 0.30667 0.31459 0.31596 0.31997 0.32246 0.32272 0.32424 0.32446 0.32495 0.32542 0.32557 0.32583 0.32624 0.32657 0.32692 0.32696 0.32835 0.32851 0.32868 0.32889 0.32898 0.32927 0.33004 0.33419 0.33884 0.33947 0.34022 0.34055 0.34104 0.34136 0.34147 0.34158 0.34170 0.34179 0.34184 0.34388 0.34691 0.36201 0.37572 RFO step: Lambda=-3.78279719D-08. 1 2 0.00147981 0.00000058 0.00000018 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 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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1.78355 1.87264 1.99852 1.93233 1.90091 1.96776 1.78467 1.87142 1.99888 1.93114 1.90092 1.98853 1.83681 1.83599 1.95298 1.94620 1.89558 1.99213 1.83331 1.82771 1.94548 1.95766 1.89906 1.95982 1.91363 1.91248 1.90471 1.91431 1.85597 1.99157 1.91319 1.88717 1.90894 1.90510 1.85264 1.96534 1.90709 1.90791 1.91197 1.91301 1.85525 1.96785 1.90311 1.89578 1.91417 1.92029 1.85935 1.93630 1.94566 1.93772 1.88199 1.87798 1.88147 1.94144 1.94405 1.93686 1.88097 1.87790 1.87975 1.01469 -3.11501 -1.11671 1.43443 -0.71138 -2.71201 -1.02718 3.10084 1.10251 -1.44055 2.70648 0.70690 -0.96292 -3.07229 1.07572 2.97285 0.86348 -1.27170 1.00978 3.10228 -1.11326 -2.88191 -0.78941 1.27824 -2.62282 1.63162 -0.52545 1.31600 -0.71275 -2.86982 0.96504 3.07522 -1.07293 -2.98196 -0.87177 1.26326 -1.01188 1.11031 -3.10542 2.89189 -1.26910 0.79836 2.64045 -1.61159 0.54481 -1.30972 0.72143 2.87782 0.96634 -1.18608 3.04310 3.11570 0.96328 -1.09073 -1.10551 3.02526 0.97125 -1.26769 2.93735 0.85728 2.92044 0.84229 -1.23778 0.87846 -1.19969 3.00343 -0.96634 -3.04222 1.18705 -3.11585 1.09146 -0.96246 1.10453 -0.97135 -3.02527 -2.93157 1.27357 -0.85141 -0.83595 -2.91399 1.24421 1.20635 -0.87170 -2.99668 -3.11381 -0.99334 1.03748 -1.03277 1.08771 3.11853 1.09434 -3.06837 -1.03755 -1.14223 1.00537 3.01775 0.93132 3.07892 -1.19189 3.06579 -1.06980 0.94258 -3.13705 -1.00824 1.01542 1.02057 -3.13381 -1.11014 -1.00620 1.12261 -3.13691 3.12922 -1.02349 0.99617 0.97932 3.10979 -1.15373 -1.04067 1.08980 3.10946 1.04111 3.13885 -1.04629 -1.08493 1.01281 3.11085 -3.11424 -1.01650 1.08154 1.03465 3.13350 -1.05548 -1.08958 1.00928 3.10348 -3.12934 -1.03048 1.06372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006175 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.752031e-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 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 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 11 13 12 14 5 7 11 6 8 12 8 9 21 7 10 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 47 48 49 50 51 52 53 54 1.9237 1.8918 1.9224 1.8956 1.4937 1.4786 1.4548 1.4944 1.4791 1.4555 1.5431 1.5414 1.1191 1.543 1.5414 1.1191 1.1055 1.1193 1.1194 1.1055 1.1038 1.1049 1.1058 1.1049 1.1038 1.1056 1.1123 1.0983 1.1125 1.0984 1.5382 1.1066 1.1044 1.5392 1.1046 1.1059 1.5488 1.1091 1.1076 1.5447 1.1097 1.1117 1.5442 1.1091 1.1095 1.5436 1.1096 1.1074 1.1062 1.1056 1.1065 1.1069 1.1055 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 12 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 23 4 4 4 5 5 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 1 15 15 37 2 2 2 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 15 15 15 19 19 45 16 16 16 20 20 47 17 17 17 49 49 50 18 18 18 52 52 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 7 11 11 8 12 12 8 9 21 9 21 21 7 10 22 10 22 22 6 23 24 23 24 24 5 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 98.3693 98.2053 112.4813 118.3004 112.8838 112.3567 118.0102 112.7802 107.8323 112.9759 110.2182 109.2708 107.2758 109.1 107.8425 112.9537 110.1747 109.3127 107.2589 109.1309 112.64 107.3014 111.2529 108.9429 108.1654 108.4406 112.655 111.2165 107.3164 108.1381 108.9767 108.4421 112.7741 109.4654 110.5135 107.0612 108.5909 108.284 109.469 112.7782 110.5239 107.0519 108.2818 108.5836 112.694 102.1875 107.3081 114.4939 110.7137 108.9122 112.747 102.2511 107.2289 114.5252 110.6436 108.9159 113.9377 105.2405 105.1981 111.899 111.5059 108.6041 114.1431 105.0414 104.7239 111.465 112.1653 108.8056 112.2917 109.6386 109.5793 109.1344 109.6808 106.338 114.1058 109.6157 108.1324 109.3719 109.155 106.1503 112.6043 109.2683 109.3152 109.5485 109.6085 106.2979 112.7506 109.0397 108.6185 109.6764 110.0243 106.5315 110.9418 111.4788 111.0235 107.8302 107.5993 107.7997 111.2343 111.3872 110.9737 107.7725 107.595 107.7022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 14 14 14 12 12 12 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 7 7 7 22 22 22 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 13 13 13 12 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 33 34 15 37 38 4 35 36 16 39 40 8 9 21 8 9 21 6 23 24 6 23 24 1 33 34 1 33 34 7 10 22 7 10 22 5 25 26 5 25 26 2 35 36 2 35 36 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 58.1746 -178.4536 -63.9579 82.1813 -40.7678 -155.3913 -58.8546 177.6664 63.1688 -82.529 155.0806 40.5143 -55.1581 -176.0187 61.6443 170.3502 49.4897 -72.8473 57.8496 177.7382 -63.7956 -165.1305 -45.242 73.2242 -150.3127 93.4569 -30.1209 75.3675 -40.863 -164.4408 55.2948 176.201 -61.4696 -170.8377 -49.9315 72.3979 -57.9798 63.6141 -177.9292 165.6776 -72.7284 45.7282 151.2533 -92.3741 31.1762 -75.0629 41.3097 164.86 55.3603 -67.9647 174.3466 178.5115 55.1866 -62.5022 -63.3404 173.3346 55.6459 -72.6322 168.2979 49.1206 167.3285 48.2587 -70.9187 50.3282 -68.7416 172.081 -55.3665 -174.302 68.0143 -178.5227 62.5418 -55.1419 63.2794 -55.6561 -173.3398 -167.9747 72.9622 -48.7915 -47.9078 -166.9709 71.2754 69.1135 -49.9496 -171.7033 -178.4005 -56.905 59.4498 -59.1635 62.3321 178.6869 62.7041 -175.8003 -59.4455 -65.4494 57.5919 172.8969 53.3558 176.3971 -68.298 175.6461 -61.3126 53.9924 -179.7349 -57.7633 58.1837 58.4816 -179.5468 -63.5998 -57.6429 64.3287 -179.7243 179.295 -58.6344 57.0807 56.1215 178.192 -66.0929 -59.617 62.4535 178.1686 59.6457 179.8382 -59.9525 -62.1672 58.0252 178.2345 -178.4387 -58.2463 61.963 59.2708 179.5269 -60.4826 -62.4403 57.8158 177.8064 -179.3093 -59.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6197786 0.0971397 0.0912103 -9.93944 -9.93114 -9.93103 -9.91620 -9.91619 -9.90536 -9.90460 -9.88728 -9.88720 -9.88657 -9.88620 -9.88605 -9.88005 -9.87560 -9.87170 -7.65854 -7.65713 -5.68200 -5.68059 -5.67610 -5.67475 -5.66749 -5.66601 -0.86197 -0.82928 -0.74123 -0.73588 -0.71831 -0.70637 -0.69046 -0.67197 -0.65026 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-0.00358 0.00454 0.00526 -0.00590 0.00856 0.00559 -0.00301 0.00823 0.00833 0.00460 0.00654 0.00337 -0.01425 0.01097 0.00135 0.00432 -0.00940 0.01093 -0.03130 0.00762 0.02092 -0.04773 0.00085 0.00482 0.03428 -0.00148 0.02733 0.00730 -0.03823 -0.00454 -0.02406 -0.04579 0.04356 -0.06035 0.00379 0.00305 -0.05207 0.00441 -0.04436 -0.07673 0.02999 -0.01601 0.03372 -0.08216 0.09438 0.06440 -0.04387 -0.00313 0.02636 -0.19772 0.04784 -0.04654 0.10133 0.06411 0.06104 0.14667 0.00253 0.04121 -0.06900 0.07331 -0.20602 -0.00406 0.04874 -0.07318 0.11173 0.34828 0.05042 -0.54954 0.26229 0.20880 -0.02632 -0.79063 -0.42273 -0.05815 0.27739 -0.02322 0.35387 0.15170 0.11001 -0.01945 -0.04603 0.01353 0.13145 0.21416 -0.05612 -0.13409 0.08166 0.05694 -0.52647 0.04392 -0.00905 0.19038 -0.01899 0.07350 -0.10275 -0.05192 -0.27961 -0.01860 0.00683 -0.00230 0.01685 -0.00290 -0.00249 0.00000 -0.00209 0.01269 0.00645 0.01149 -0.00396 0.00314 0.01909 0.00398 0.00225 0.00145 -0.00227 -0.00290 0.01004 -0.00327 -0.00148 0.00104 0.00001 0.00678 0.00047 -0.00240 -0.00002 -0.00016 -0.00004 0.00215 -0.00069 0.00001 0.00000 -0.00001 0.00002 0.00006 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00044 0.00000 0.00000 -0.00029 -0.00002 -0.00008 0.00000 0.00032 0.00000 0.00386 0.00018 0.00001 0.00035 -0.00001 -0.00027 -0.00001 0.00017 0.00002 0.00038 -0.00003 -0.00176 0.00142 -0.00025 0.00182 -0.00442 -0.00477 0.00517 0.00709 0.00733 0.00281 0.01034 -0.01062 -0.01714 0.01847 -0.00817 -0.00905 -0.00732 0.01437 0.00347 0.00188 -0.00323 0.00238 0.01883 -0.03343 -0.01006 0.01107 -0.02083 -0.02878 -0.04245 0.00210 0.01488 -0.00590 0.01201 -0.03983 0.02992 -0.05096 0.05636 0.00236 -0.00672 0.01667 -0.02235 -0.02235 0.09995 0.00327 -0.01825 -0.01890 -0.08680 -0.02703 0.00558 0.01057 -0.00680 0.12981 -0.00660 -0.00871 0.00370 0.00133 0.00746 0.00305 -0.03545 -0.02370 0.01996 0.04460 0.00026 -0.07261 0.02418 0.05228 -0.44431 -0.17914 0.06524 -0.54350 0.00036 0.04959 -0.07464 -0.08918 -0.00163 0.37026 -0.03450 0.13462 0.36754 0.16837 0.06032 -0.00647 0.07774 0.16083 -0.12035 -0.39093 0.38591 0.32322 -0.20127 0.05744 -0.48549 0.45828 0.16213 -1.11151 0.71771 -0.28090 0.84895 0.29662 -0.29692 0.34677 0.06681 0.33224 0.63628 -1.11268 -0.14642 0.06096 0.07948 -0.08287 -0.08258 -0.02629 0.10462 0.23375 -0.02046 -0.03343 -0.03609 0.19023 0.21213 0.21247 0.02991 0.04416 0.07618 0.02287 -0.08957 -0.17910 -0.08955 0.12270 -0.43502 -0.07399 -0.14374 0.12475 0.11296 -0.11620 0.05070 -0.27433 0.04332 0.06482 0.01592 0.30378 0.32435 -0.21459 0.16828 -0.25848 0.21965 -0.28376 0.33071 -0.13091 -0.19633 -0.28336 0.06942 0.18147 0.23321 -0.12206 0.13145 -0.51001 0.12337 0.29840 0.05402 0.09698 -0.32357 0.06661 0.00793 -0.10248 0.01709 -0.10753 -0.23690 -0.06928 -0.16772 0.12133 -0.30580 0.04762 0.14983 -0.27104 -0.16423 -0.11644 0.57569 -0.12431 0.20359 -0.57589 -0.39539 -0.31033 -1.08113 -0.00942 -0.24444 0.29859 -0.22441 0.54806 0.08472 0.06664 0.22284 -0.57387 -0.48464 -0.04357 0.85061 -0.47025 -0.21774 0.00897 1.34710 0.77980 0.25989 -0.46563 0.04211 -0.76235 -0.27382 -0.30139 0.11195 -0.05980 -0.08737 -0.20471 -0.26609 -0.04976 0.16451 -0.08563 -0.06439 0.21508 -0.12714 -0.03946 -0.32699 0.06312 0.00780 0.02724 -0.10634 0.12265 0.00659 -0.00797 -0.04670 0.03824 0.02299 0.01947 0.00254 0.01521 -0.03870 -0.01870 -0.01097 0.00319 -0.01115 -0.07054 -0.01524 -0.01287 -0.00836 0.01700 0.02739 -0.09611 0.03629 0.01975 -0.01591 -0.00018 -0.10318 0.00013 -0.01415 -0.00664 -0.00285 -0.00344 -0.00218 0.00067 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0458 -0.0835 -0.0520 0.1085 -149.0131 -149.2540 -137.5387 12.6082 6.3172 -4.7678 -3.7445 -3.9854 7.7299 12.6082 6.3172 -4.7678 -0.6535 -1.8500 -19.7038 8.0236 -5.4290 -11.6607 6.5185 -0.9149 -9.5565 4.6063 -14043.9197 -1796.5928 -901.5364 240.8566 376.3501 288.8814 -124.1165 164.0418 -84.9539 -2754.0410 -2471.8267 -440.2348 -130.0225 110.5055 86.4013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5796579 0.0965683 0.0898013 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= 257 259 260 260 260 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 19306 NPrTT= 92326 LenC2= 15825 LenP2D= 46831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.19D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 257 257 257 257 258 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1533.99867844303 -1534.13599227507 -0.137313832038 -1534.47852609632 -0.342533821243 -1534.47970390023 -0.001177803918 -1534.49003212133 -0.010328221093 -1534.49027550681 -0.000243385483 -1534.49029174303 -0.000016236216 -1534.49061844687 -0.000326703845 -1534.49061902179 -0.000000574919 -1534.49061906760 -0.000000045813 -1534.49061921270 -0.000000145097 -1534.49061921504 -0.000000002336 -1534.49061921538 -0.000000000348 -1534.49061921541 -0.000000000025 -1534.49061921539 0.000000000021 -1534.49061922 15 1.528891972276e+03 -7.507421204638e+03 2.493437664077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80362280e-02 -3.28361353e-02 -2.04503996e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007534112 0.044816924 0.013273846 0.008723160 -0.044005149 -0.014458465 0.016668870 -0.004683064 0.017971322 -0.016378234 0.004603159 -0.017743574 -0.002513322 -0.002244266 -0.009620339 0.002631597 0.002577487 0.009624139 -0.009372853 -0.001185321 -0.014314477 0.009238332 0.000981378 0.014294353 -0.002571261 -0.000638721 0.002145694 0.002384894 0.000579551 -0.002257214 0.001630534 -0.016702767 -0.003607941 -0.001578711 0.017233439 0.004615932 -0.000101174 -0.010420234 -0.011098319 -0.004710136 0.014329611 0.018143874 -0.007019616 -0.004738199 -0.004942559 0.006477454 0.005231600 0.004449173 0.000283481 -0.000781031 -0.000862620 0.000303847 -0.001790458 -0.003336724 -0.003796651 -0.003475945 -0.003236748 0.005158779 -0.001278616 -0.001760236 0.000108019 0.000543080 -0.003214205 -0.000084281 -0.000659387 0.003237149 -0.000313818 -0.005241441 0.000416072 0.002610200 -0.003027204 0.002364442 -0.002621905 0.003070582 -0.002430453 0.000296370 0.005316947 -0.000441941 -0.001562452 -0.002349354 0.004541032 0.004139667 -0.004681541 0.000685773 -0.001634990 0.001548480 -0.004950758 -0.004128813 0.004597908 -0.000738498 0.001549920 0.002406718 -0.004447242 0.001794778 -0.001524606 0.005025669 0.001209360 0.001444387 -0.001180568 0.005588847 0.004736592 -0.004005671 -0.001156343 -0.001619239 0.000978439 -0.005664953 -0.004912666 0.003866187 -0.000291352 0.001429629 0.003425209 -0.000687443 0.000211959 0.002415440 0.000768134 0.000008218 -0.002610089 -0.000339722 -0.002531220 -0.003821191 0.001565775 -0.000629928 -0.000349004 0.001134815 0.000899011 -0.001313073 -0.000763093 -0.000426479 -0.001039672 0.001442322 -0.000394809 0.001065160 -0.000258604 0.001427284 0.000054793 0.001334646 -0.000655327 0.000065269 -0.000359607 -0.000028984 0.002328993 -0.001525719 0.001029927 0.001265900 -0.004326558 0.004055571 0.002825005 -0.003079643 -0.003858346 -0.004849301 0.003130697 -0.004248406 0.004544889 0.001130109 0.003733209 0.006181479 0.005906981 -0.002369898 -0.002275315 -0.002836220 0.004289957 -0.004899038 0.044816924 0.007459129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1534.51127333621 -1534.51132481255 -0.000051476339 -1534.51132442953 0.000000383018 -1534.51165069769 -0.000326268158 -1534.51165133719 -0.000000639507 -1534.51165128962 0.000000047574 -1534.51165139033 -0.000000100715 -1534.51165139138 -0.000000001044 -1534.51165139149 -0.000000000115 -1534.51165139150 -0.000000000012 -1534.51165139 10 1.528266811736e+03 -7.463937338399e+03 2.471977860551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 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 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 -88.058693 -88.057967 -13.998102 -13.997812 -9.943286 -9.943006 -9.935027 -9.934824 -9.917031 -9.916932 -9.910241 -9.909115 -9.892497 -9.892105 -9.891987 -9.891502 -9.890112 -9.883383 -9.881607 -9.877245 -7.659537 -7.658824 -5.682745 -5.682059 -5.678214 -5.677532 -5.668809 -5.668026 -0.866659 -0.832122 -0.728524 -0.725928 -0.721096 -0.702123 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0.250180 0.251717 0.256339 0.265179 0.270817 0.271823 0.278554 0.279448 0.284037 0.295306 0.300589 0.306836 0.307354 0.309683 0.316737 0.317853 0.322328 0.334091 0.343308 0.347049 0.348818 0.357077 0.359061 0.366870 0.367438 0.386773 0.392632 0.400180 0.403384 0.408444 0.414623 0.422501 0.427763 0.439320 0.446446 0.455696 0.458440 0.464453 0.471013 0.473830 0.477372 0.486335 0.488135 0.491786 0.502073 0.515982 0.517669 0.566626 0.572284 0.586497 0.593539 0.595091 0.619605 0.670939 0.682352 0.692810 0.713374 0.724753 0.746205 0.752556 0.811501 0.832260 0.843363 0.850363 0.860942 0.868805 0.880999 0.895235 0.905349 0.923512 0.942697 0.951172 0.963216 0.970948 0.977577 0.984930 1.003743 1.006437 1.015612 1.024332 1.029345 1.033324 1.050089 1.052477 1.061384 1.075215 1.081366 1.086246 1.090369 1.095375 1.102251 1.109973 1.123079 1.129249 1.153174 1.163675 1.167580 1.175312 1.181228 1.189203 1.196284 1.202591 1.209247 1.217513 1.230137 1.241146 1.258715 1.268263 1.287833 1.301415 1.326834 1.334151 1.406251 1.434579 1.532793 1.540044 1.579060 5.177804 5.180418 5.190540 5.203811 5.266603 5.270810 7.456089 7.477075 22.471896 22.492334 22.498134 22.549379 22.563811 22.576471 22.600658 22.602751 22.628243 22.638064 22.644465 22.651766 22.656990 22.673249 22.678217 22.692048 31.538843 31.540185 191.695917 191.719959 121.096232 121.096201 22.048714 22.048709 15.958242 15.958300 15.959542 15.959521 15.956799 15.956820 15.957653 15.957554 15.956070 15.956079 15.959090 15.958422 15.958225 15.958902 15.957791 15.957842 18.392952 18.392960 17.453467 17.453405 17.460409 17.460355 17.472722 17.472894 1.668063 1.820013 1.484958 1.454501 1.407646 1.489318 1.659550 1.534751 1.388328 1.549392 1.736573 1.502624 1.578178 1.437286 1.554117 1.658583 1.376195 1.420412 1.494197 1.254011 1.154691 1.133576 1.070307 0.903159 1.196241 1.051634 1.115976 1.184964 1.044815 1.080715 1.051851 1.069434 1.056415 1.158439 1.140988 1.103529 1.130803 1.075721 1.230475 1.234582 1.254306 1.215004 1.159536 1.237978 1.311103 1.359189 1.174276 1.324225 1.304645 1.452840 1.308091 1.373849 1.091633 1.116413 1.717495 1.713337 1.853535 1.859280 1.773631 1.700159 1.910979 2.009464 1.969195 1.994055 1.062464 1.066691 1.330149 1.186982 1.081181 1.316765 1.194026 1.095633 1.120135 1.098162 1.241399 1.167566 1.210376 1.039587 1.237580 1.268741 1.078901 1.289204 1.222350 1.162691 1.243589 1.255909 1.124911 1.152258 1.251323 1.307755 1.280032 1.177125 1.019288 1.135198 1.071797 1.132346 1.136394 1.258063 1.262415 1.160055 1.293331 1.316147 1.292865 1.401156 1.364539 1.155771 1.509136 1.403624 1.443995 1.505054 1.479175 1.721380 1.509834 1.598553 1.380747 1.215128 1.374722 1.325457 1.429254 1.505953 1.298620 1.455644 1.465410 1.430105 1.673660 1.573823 1.397930 1.654023 1.531952 1.738921 1.942911 1.612621 1.691137 1.693204 1.729013 1.673590 1.901707 1.693121 2.334767 1.894789 1.938165 1.925767 1.977651 2.160629 2.338483 2.276349 2.176264 1.899537 2.104525 2.478468 2.000991 2.370350 2.507746 2.133596 2.329001 2.040993 1.947459 2.003372 2.253426 2.093943 2.391424 2.126544 2.325562 2.246327 2.591530 2.440710 2.669905 2.320006 2.332972 2.568182 2.458361 2.357778 2.437612 2.556754 2.824156 2.902304 2.843567 2.850482 2.886367 2.979710 3.040006 2.988618 3.025051 2.794869 3.013993 2.987166 3.023741 3.011357 2.976442 2.984682 2.663668 2.951094 2.756227 2.637661 2.808913 2.747568 2.833277 2.662053 2.657033 2.699242 2.671275 2.633467 2.657087 2.623607 2.657066 2.665435 2.671184 2.708935 2.680080 2.735534 2.685757 2.710292 2.704798 2.742467 2.783849 2.686517 3.020894 2.670029 2.743018 2.782849 2.942028 2.804554 2.872498 2.810018 2.832322 3.608726 3.526967 3.812658 13.894561 13.897280 13.843121 13.844930 13.871496 13.867136 29.728145 29.737285 57.402645 57.414478 57.414302 57.402825 57.406901 57.400445 57.402794 57.403936 57.385891 57.390578 57.389246 57.385795 57.385896 57.374600 57.373694 57.393779 80.072266 80.072126 495.211842 495.237741 1.528266811736D+03 PT6642.600S 2017-12-15T10:14:26.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74100 1.22741 0.97699 1.00842 1.06589 0.83315 1.80212 1.79896 1.79648 0.21048 0.21140 0.21128 0.74581 0.70002 0.67545 0.66191 0.62484 0.50011 0.74100 1.22741 0.97692 1.00860 1.06643 0.83044 1.80210 1.79884 1.79659 0.21050 0.21140 0.21123 0.74507 0.69878 0.67706 0.67717 0.62154 0.49651 1.15953 0.83071 0.83715 0.78179 0.96437 0.89877 1.11375 0.13979 0.07316 0.30496 1.15953 0.83070 0.83716 0.78363 0.96437 0.89863 1.11309 0.13826 0.07517 0.30342 1.17440 0.81407 0.73323 0.54329 0.87715 0.79599 0.90090 0.03101 -0.00089 0.13217 1.17440 0.81407 0.73317 0.54321 0.87721 0.79605 0.90085 0.03052 -0.00093 0.13077 1.17435 0.81409 0.73085 0.64273 0.85347 0.87026 0.90054 0.09247 0.14961 0.15452 1.17435 0.81409 0.73071 0.64251 0.85313 0.87077 0.90053 0.09235 0.15006 0.15322 1.17420 0.81425 0.72390 0.70791 0.90049 0.89991 0.92726 0.18170 0.20168 0.22857 1.17420 0.81425 0.72379 0.70827 0.90084 0.89949 0.92773 0.18150 0.20137 0.22916 1.17432 0.81416 0.71915 0.80726 0.84624 0.92212 0.86757 0.16339 0.21198 0.15767 1.17432 0.81416 0.71903 0.80787 0.84886 0.91903 0.86830 0.16661 0.20833 0.15907 1.17428 0.81418 0.71667 0.78816 0.91736 0.89839 0.85431 0.18398 0.19573 0.16348 1.17428 0.81418 0.71586 0.78459 0.92128 0.89770 0.85046 0.19922 0.18876 0.15633 1.17431 0.81422 0.72714 0.58449 0.88565 0.89112 0.88129 0.09435 0.09302 0.14890 1.17431 0.81422 0.72691 0.58449 0.87009 0.87805 0.90964 0.04419 0.12237 0.20814 1.17429 0.81428 0.72534 0.59805 0.88790 0.89039 0.88197 0.11295 0.12159 0.13953 1.17428 0.81430 0.72536 0.59250 0.85886 0.88331 0.91975 0.04696 0.12443 0.18116 1.17423 0.81435 0.72654 0.67322 0.89689 0.90435 0.91768 0.17871 0.19465 0.22111 1.17423 0.81435 0.72655 0.67328 0.90056 0.89895 0.91941 0.18199 0.18629 0.22409 0.51134 0.28214 0.51125 0.28290 0.50859 0.26654 0.51200 0.29314 0.51199 0.29319 0.50847 0.26622 0.51672 0.26985 0.51291 0.26097 0.51127 0.26026 0.51287 0.26117 0.51675 0.27051 0.51147 0.25771 0.50948 0.23753 0.51160 0.22974 0.50927 0.23706 0.51155 0.22956 0.50175 0.23114 0.50902 0.23968 0.50843 0.24513 0.50282 0.21674 0.51465 0.28437 0.51128 0.27535 0.51409 0.27703 0.51307 0.29085 0.51440 0.29141 0.51464 0.29195 0.51482 0.29816 0.51040 0.26995 0.51456 0.27043 0.51546 0.26547 0.51498 0.27314 0.51532 0.27585 0.51529 0.26544 0.51511 0.27465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S S 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 H H H H H H H H H H H H H H 0.208263 0.202411 -0.103961 -0.103960 -0.001318 0.000664 -0.382894 -0.381715 -0.759864 -0.760593 -0.683854 -0.685572 -0.706541 -0.702670 -0.294497 -0.332413 -0.346287 -0.320909 -0.701724 -0.699696 0.206519 0.205849 0.224871 0.194863 0.194814 0.225314 0.213427 0.226127 0.228471 0.225955 0.212741 0.230817 0.252991 0.258669 0.253667 0.258885 0.267107 0.251297 0.246434 0.280432 0.200975 0.213361 0.208888 0.196081 0.194191 0.193408 0.187028 0.219652 0.215005 0.219065 0.211877 0.208838 0.219269 0.210241 0.00000 -9.94301 -9.93503 -9.93482 -9.91703 -9.91693 -9.91024 -9.90912 -9.89250 -9.89210 -9.89199 -9.89150 -9.89011 -9.88338 -9.88161 -9.87725 -7.65954 -7.65882 -5.68275 -5.68206 -5.67821 -5.67753 -5.66881 -5.66803 -0.86666 -0.83212 -0.72852 -0.72593 -0.72110 -0.70212 -0.68187 -0.67028 -0.64853 -0.63476 -0.60808 -0.60292 -0.58048 -0.56888 -0.54200 -0.53205 -0.51981 -0.50912 -0.49782 -0.49232 -0.44691 -0.44485 -0.43082 -0.42007 -0.41253 -0.40656 -0.39840 -0.39275 -0.38488 -0.38001 -0.37695 -0.37294 -0.37051 -0.36370 -0.35894 -0.35324 -0.34693 -0.34332 -0.33340 -0.33019 -0.32678 -0.32392 -0.31698 -0.31262 -0.30510 -0.29795 -0.29645 -0.29512 -0.29363 -0.29017 -0.28699 -0.28397 -0.27802 -0.27582 -0.25438 -0.25109 -0.18058 -0.17931 -0.17420 -0.16935 0.01262 0.01411 0.03115 0.03177 0.05863 0.06915 0.08043 0.08760 0.09014 0.09460 0.10146 0.10299 0.10795 0.11338 0.11782 0.12186 0.12781 0.12934 0.13090 0.13660 0.14106 0.14592 0.14760 0.14871 0.15224 0.15341 0.15490 0.16145 0.16211 0.16655 0.17200 0.17526 0.17599 0.18084 0.18204 0.18352 0.18806 0.19443 0.19614 0.19816 0.20102 0.20403 0.21318 0.21458 0.21833 0.22064 0.23070 0.23170 0.23509 0.24310 0.24777 0.25018 0.25172 0.25634 0.26518 0.27082 0.27182 0.27855 0.27945 0.28404 0.29531 0.30059 0.30684 0.30735 0.30968 0.31674 0.31785 0.32233 0.33409 0.34331 0.34705 0.34882 0.35708 0.35906 0.36687 0.36744 0.38677 0.39263 0.40018 0.40338 0.40844 0.41462 0.42250 0.42776 0.43932 0.44645 0.45570 0.45844 0.46445 0.47101 0.47383 0.47737 0.48634 0.48813 0.49179 0.50207 0.51598 0.51767 0.56663 0.57228 0.58650 0.59354 0.59509 0.61961 0.67094 0.68235 0.69281 0.71337 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74105 1.22733 0.97802 1.00808 1.07047 0.86047 1.80107 1.79688 1.79695 0.21102 0.21199 0.21157 0.72654 0.66865 0.67530 0.69381 0.62100 0.55511 0.74105 1.22734 0.97797 1.00824 1.07048 0.85961 1.80073 1.79677 1.79737 0.21108 0.21202 0.21150 0.72180 0.66711 0.68053 0.69682 0.61950 0.56556 1.15932 0.83098 0.82254 0.73064 0.97253 0.90792 1.15247 0.11533 0.05994 0.33402 1.15933 0.83097 0.82307 0.73290 0.97330 0.90765 1.14991 0.11722 0.06109 0.33096 1.17439 0.81409 0.73372 0.53563 0.88273 0.78906 0.90670 0.03622 -0.00360 0.12707 1.17439 0.81409 0.73373 0.53547 0.88270 0.78910 0.90661 0.03607 -0.00386 0.12665 1.17433 0.81411 0.73165 0.63185 0.86354 0.87463 0.89764 0.09324 0.14782 0.14839 1.17433 0.81411 0.73165 0.63158 0.86311 0.87488 0.89756 0.09322 0.14790 0.14695 1.17423 0.81427 0.72272 0.71797 0.89644 0.89464 0.92356 0.18058 0.20310 0.22873 1.17423 0.81428 0.72268 0.71808 0.89676 0.89449 0.92372 0.18093 0.20330 0.22922 1.17436 0.81421 0.71811 0.81316 0.83993 0.90651 0.86185 0.15966 0.20430 0.17165 1.17436 0.81420 0.71802 0.81420 0.84156 0.90479 0.86220 0.16096 0.20335 0.17215 1.17436 0.81418 0.71560 0.79722 0.91560 0.87854 0.83621 0.18477 0.17985 0.18348 1.17436 0.81418 0.71561 0.79351 0.91561 0.87729 0.83522 0.18625 0.17987 0.17739 1.17433 0.81425 0.72723 0.59003 0.88636 0.88245 0.88061 0.10388 0.08327 0.14735 1.17433 0.81425 0.72702 0.59137 0.86267 0.87471 0.90949 0.04181 0.12800 0.19614 1.17431 0.81430 0.72526 0.60578 0.88625 0.88173 0.87966 0.11928 0.11166 0.14264 1.17430 0.81431 0.72520 0.59996 0.85386 0.88174 0.91676 0.05185 0.13026 0.17477 1.17426 0.81437 0.72513 0.68447 0.88936 0.89664 0.91293 0.17789 0.19263 0.22076 1.17427 0.81437 0.72510 0.68487 0.89378 0.89353 0.91139 0.18223 0.18975 0.21897 0.51288 0.27926 0.51285 0.27965 0.51136 0.26442 0.50972 0.30051 0.50966 0.30145 0.51137 0.26425 0.51255 0.27040 0.50919 0.26576 0.50841 0.26551 0.50922 0.26536 0.51259 0.27055 0.50844 0.26342 0.51025 0.24608 0.51564 0.22000 0.51004 0.24566 0.51570 0.21809 0.50384 0.23409 0.51040 0.24714 0.51000 0.25185 0.50458 0.21981 0.51386 0.29014 0.51202 0.27778 0.51316 0.28628 0.51161 0.29217 0.51361 0.29209 0.51363 0.29469 0.51377 0.29972 0.51093 0.27044 0.51059 0.27717 0.51121 0.27226 0.51075 0.28055 0.51082 0.28431 0.51119 0.27187 0.51080 0.28162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S S 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 H H H H H H H H H H H H H H 0.144688 0.134525 -0.085699 -0.086398 0.003988 0.005042 -0.377209 -0.375280 -0.756231 -0.757695 -0.663745 -0.665800 -0.679803 -0.669290 -0.289744 -0.319790 -0.340874 -0.323007 -0.688445 -0.688249 0.207857 0.207503 0.224226 0.189775 0.188883 0.224378 0.217047 0.225049 0.226079 0.225420 0.216863 0.228136 0.243674 0.264363 0.244296 0.266204 0.262065 0.242459 0.238150 0.275613 0.195994 0.210209 0.200568 0.196223 0.194299 0.191684 0.186508 0.218633 0.212237 0.216530 0.208704 0.204870 0.216942 0.207573 0.00000 -1.64834324e-02 -3.49804576e-02 -2.98574328e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0419 -0.0889 -0.0759 0.1242 -148.0538 -149.9688 -138.6663 13.9172 6.8735 -5.1435 -2.4909 -4.4058 6.8967 13.9172 6.8735 -5.1435 4.0373 -5.8274 -22.5062 9.4000 -8.0110 -14.2458 7.8025 -2.5526 -11.4043 5.8572 -14044.8451 -1945.5348 -920.7749 310.1989 417.2742 343.1911 -147.9070 184.3341 -116.7183 -2800.6465 -2496.4584 -467.0435 -139.0603 117.2619 107.3660 0 -1534.5116514 8.92E-9 1.361E-5 -1.8518924,-3.275616,5.1275083,10.3471088,5.1103124,-3.8240354 C01 [X(C16H34N2S2)] -0.0164834 -0.0349805 -0.0298574 @ -0.000012596 0.000008327 0.000008107 -0.000022427 0.000007298 -0.000020508 -0.000021564 0.000010637 -0.000008128 0.000003293 -0.000003451 0.000026967 -0.000003300 0.000052757 0.000019814 -0.000008026 -0.000040602 -0.000027850 -0.000015928 -0.000013221 0.000039188 0.000010754 0.000004854 -0.000042809 0.000006471 -0.000010605 -0.000012321 -0.000006564 0.000013586 0.000015655 0.000072845 -0.000028535 0.000002018 -0.000003109 -0.000019652 -0.000003417 0.000004219 -0.000016689 -0.000029481 0.000010566 0.000009839 0.000036097 0.000016590 0.000011512 0.000008155 0.000002525 -0.000023854 -0.000027802 0.000005865 0.000008932 -0.000008469 -0.000008783 -0.000007007 0.000006825 -0.000006527 0.000001311 -0.000004540 -0.000002516 0.000002459 0.000015894 -0.000004755 -0.000013505 -0.000003903 0.000006254 0.000011409 0.000007722 0.000004120 0.000011659 0.000007046 -0.000006945 0.000000929 -0.000010804 0.000011812 -0.000000909 0.000010323 -0.000003802 -0.000013355 -0.000003250 -0.000008844 0.000002889 -0.000000617 -0.000005038 0.000005970 -0.000006147 -0.000009729 -0.000001107 -0.000003230 0.000007883 -0.000004224 0.000007616 0.000007337 -0.000002456 -0.000000024 0.000006393 0.000001463 0.000003381 -0.000014924 0.000001414 0.000003579 -0.000013289 0.000010698 -0.000010407 0.000002910 0.000014184 0.000003111 0.000005131 -0.000006094 0.000000471 -0.000009250 0.000000283 0.000001793 0.000003681 0.000010819 0.000003820 -0.000006466 -0.000006596 -0.000002963 -0.000000720 -0.000003734 -0.000004911 -0.000005548 -0.000001880 -0.000009193 0.000001745 0.000009842 -0.000003021 0.000005041 -0.000002214 0.000017098 -0.000001713 -0.000001749 0.000015619 0.000000624 0.000007748 -0.000002644 -0.000001912 0.000006684 -0.000006070 0.000000278 -0.000002547 0.000002629 0.000001948 -0.000005539 0.000001632 0.000001932 0.000006248 -0.000011450 0.000002229 0.000013724 -0.000005504 -0.000001784 0.000009152 -0.000012649 0.000001869 -0.000014397 0.000000079 -0.000002585 -0.000005589 0.000006992 0.000004327 -0.000007114 0.000010480 284.3145999999998 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232725 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H34N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.3145999999998 0 1 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20965.inp" -scrdir="/scratch/" chk=000232725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232725 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 32 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000137 0.072042 0.023553 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.068819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.1810368985 284 640 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C16H34N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:19,20,9,10,17,18,15,16,13,14,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54SSNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s1;s2;s13;s14;s15;s16;s17;s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5796579 0.0965683 0.0898013 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= 19306 NPrTT= 92326 LenC2= 15825 LenP2D= 46831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.19D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 259 259 260 264 265 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1534.03032433228 -1534.14459810152 -0.114273769248 -1534.48568371256 -0.341085611035 -1534.49502338192 -0.009339669357 -1534.51141221313 -0.016388831215 -1534.51187025991 -0.000458046776 -1534.51189317917 -0.000022919263 -1534.51172351436 0.000169664814 -1534.51172601074 -0.000002496385 -1534.51172577499 0.000000235756 -1534.51172632794 -0.000000552950 -1534.51172633622 -0.000000008285 -1534.51172633686 -0.000000000643 -1534.51172633691 -0.000000000047 -1534.51172633694 -0.000000000030 -1534.51172634 15 1.528266499982e+03 -7.463936974393e+03 2.471977711175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264514 IEndB= 264514 NGot= 402653184 MDV= 402486251 LenX= 402486251 LenY= 402405154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.42D+02 4.30D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.64D+01 7.07D-01. 162 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.06D-01 2.15D-02. 162 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.13D-05 2.75D-04. 67 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.29D-09 2.21D-06. 3 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.27D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 718 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.191 1.281 211.139 14.102 -0.478 186.817 371.660 -17.347 364.293 41.426 6.670 338.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7766.500S 2017-12-19T23:02:48.000+01:00 -88.05868 -88.05797 -13.99812 -13.99782 -9.94328 -9.94300 -9.93503 -9.93483 -9.91703 -9.91693 -9.91023 -9.90912 -9.89250 -9.89211 -9.89200 -9.89150 -9.89012 -9.88338 -9.88162 -9.87725 -7.65953 -7.65882 -5.68274 -5.68206 -5.67821 -5.67753 -5.66880 -5.66803 -0.86666 -0.83212 -0.72853 -0.72593 -0.72110 -0.70213 -0.68187 -0.67028 -0.64853 -0.63476 -0.60808 -0.60292 -0.58048 -0.56888 -0.54200 -0.53205 -0.51981 -0.50912 -0.49782 -0.49232 -0.44691 -0.44485 -0.43081 -0.42006 -0.41253 -0.40656 -0.39840 -0.39275 -0.38488 -0.38001 -0.37696 -0.37294 -0.37051 -0.36371 -0.35895 -0.35325 -0.34693 -0.34331 -0.33340 -0.33019 -0.32679 -0.32392 -0.31698 -0.31262 -0.30510 -0.29795 -0.29645 -0.29512 -0.29363 -0.29017 -0.28699 -0.28397 -0.27802 -0.27582 -0.25437 -0.25109 -0.18058 -0.17931 -0.17421 -0.16935 0.01263 0.01411 0.03115 0.03175 0.05863 0.06916 0.08043 0.08759 0.09014 0.09460 0.10146 0.10298 0.10794 0.11339 0.11781 0.12186 0.12781 0.12934 0.13089 0.13660 0.14106 0.14591 0.14760 0.14870 0.15224 0.15341 0.15490 0.16144 0.16210 0.16653 0.17200 0.17526 0.17600 0.18084 0.18204 0.18352 0.18806 0.19443 0.19615 0.19816 0.20102 0.20404 0.21318 0.21458 0.21834 0.22064 0.23069 0.23170 0.23509 0.24311 0.24777 0.25018 0.25172 0.25633 0.26518 0.27081 0.27182 0.27855 0.27945 0.28403 0.29530 0.30058 0.30683 0.30734 0.30965 0.31674 0.31787 0.32233 0.33409 0.34330 0.34704 0.34881 0.35708 0.35907 0.36688 0.36745 0.38676 0.39264 0.40018 0.40339 0.40844 0.41462 0.42250 0.42776 0.43931 0.44644 0.45570 0.45842 0.46444 0.47100 0.47382 0.47737 0.48632 0.48814 0.49180 0.50207 0.51598 0.51767 0.56662 0.57227 0.58649 0.59351 0.59509 0.61959 0.67094 0.68234 0.69282 0.71341 0.72477 0.74620 0.75257 0.81150 0.83229 0.84336 0.85034 0.86092 0.86880 0.88098 0.89523 0.90534 0.92349 0.94271 0.95118 0.96317 0.97094 0.97757 0.98493 1.00376 1.00643 1.01560 1.02433 1.02934 1.03332 1.05009 1.05248 1.06137 1.07521 1.08137 1.08624 1.09037 1.09537 1.10225 1.10997 1.12309 1.12924 1.15318 1.16368 1.16758 1.17532 1.18123 1.18921 1.19629 1.20259 1.20925 1.21752 1.23014 1.24110 1.25871 1.26827 1.28783 1.30141 1.32684 1.33415 1.40625 1.43459 1.53282 1.54003 1.57905 5.17782 5.18043 5.19054 5.20381 5.26662 5.27083 7.45610 7.47708 22.47189 22.49234 22.49812 22.54938 22.56381 22.57647 22.60065 22.60275 22.62824 22.63806 22.64446 22.65175 22.65699 22.67323 22.67822 22.69205 31.53883 31.54017 191.69592 191.71996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S S 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 H H H H H H H H H H H H H H 0.144603 0.134441 -0.085730 -0.086438 0.003692 0.004709 -0.376895 -0.374951 -0.756271 -0.757726 -0.663616 -0.665716 -0.679716 -0.669153 -0.289867 -0.319727 -0.340879 -0.323069 -0.688432 -0.688200 0.207887 0.207548 0.224152 0.189754 0.188864 0.224300 0.217064 0.225102 0.226104 0.225476 0.216885 0.228149 0.243682 0.264321 0.244302 0.266169 0.262031 0.242444 0.238114 0.275563 0.196032 0.210239 0.200553 0.196227 0.194316 0.191694 0.186508 0.218638 0.212246 0.216525 0.208701 0.204855 0.216937 0.207561 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 S S N N C C C C C C C C C C C C C C C C 0.144603 0.134441 -0.085730 -0.086438 0.211579 0.212257 0.037011 0.038212 -0.088001 -0.087216 -0.155613 -0.155245 -0.175240 -0.155476 0.116404 0.077053 0.045131 0.082077 -0.050959 -0.058847 0.00000 -1.40996036e-02 -4.13519284e-02 -2.18069668e-02 2.83191266e+02 1.28076423e+00 2.11139263e+02 1.41021025e+01 -4.77904929e-01 1.86816573e+02 -6.8232 -0.0023 0.0013 0.0016 7.7779 12.2931 15.4274 21.5183 25.2045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4667 17.6136 25.1717 34.3629 36.8341 52.8374 59.0923 69.6820 79.2988 90.7634 99.0011 112.6709 118.9679 143.1576 158.9361 175.4179 204.1054 205.6615 222.4861 225.0512 234.9012 257.0378 274.1556 278.9207 286.4741 295.8417 306.6998 322.6456 332.2864 377.6927 382.3311 402.7061 445.2276 448.8114 460.7524 489.2235 495.3513 578.9273 607.1425 661.2835 667.8983 694.5090 722.8800 724.5138 742.7560 764.6059 773.1747 798.6538 866.6686 868.9536 885.6662 889.7398 900.9049 915.4974 925.5223 929.6037 947.7777 949.2415 986.6238 1011.3613 1024.6910 1059.2305 1062.3052 1074.8852 1075.8997 1076.9902 1090.0455 1092.8440 1097.6336 1099.4836 1104.8881 1133.6098 1143.4045 1156.0403 1177.0848 1179.6530 1202.5691 1206.8651 1223.9823 1228.4141 1239.4866 1247.4159 1261.3802 1267.2495 1271.3535 1274.9110 1280.0555 1284.1822 1289.1100 1291.0392 1296.9181 1301.7752 1306.6917 1328.3067 1338.5481 1343.0131 1349.8884 1353.5747 1378.7073 1380.0085 1386.4549 1387.0371 1387.6087 1388.5721 1441.5872 1443.7866 1450.7103 1451.2106 1452.0632 1455.0636 1457.1020 1463.2004 1472.1767 1473.5154 1475.4665 1475.5648 1476.5454 1478.1219 1485.7053 1486.4458 1491.5800 1492.0740 2854.6282 2860.2781 2871.6322 2878.9321 2930.8053 2932.5199 2949.4756 2964.1543 2969.9255 2971.9624 2972.7291 2975.1473 2984.5516 2985.3571 2994.9921 2996.8728 3005.2160 3007.1041 3031.2807 3034.7157 3035.4720 3036.2906 3066.5949 3069.2340 3070.8186 3072.1457 3075.7140 3077.7872 3080.8764 3081.3401 3084.2552 3084.8779 3107.6813 3109.1183 3.9927 4.2227 4.0313 3.5447 3.2740 2.0441 3.4145 2.2997 2.8116 2.5163 2.8317 2.4040 3.3852 3.0873 2.9467 2.7590 1.1510 1.3196 2.5012 1.2355 1.1919 2.2150 2.2351 2.2136 2.8876 2.8625 2.5721 3.2803 2.7124 2.8905 2.7667 3.9746 2.3841 3.9552 2.7366 2.8601 2.2694 3.3282 4.0838 4.7549 5.1163 5.9221 1.2260 2.4359 1.1717 1.5242 1.9285 1.7338 1.3613 1.6436 1.5322 1.7330 1.3693 1.3887 1.3835 1.4551 1.6795 2.2581 1.9318 2.6149 3.9268 1.7490 1.9559 1.4470 2.4005 1.3369 2.6246 2.9718 1.9300 2.1530 2.0893 2.0795 1.8581 2.6469 2.0498 1.8976 1.3992 1.4549 1.3280 1.2123 1.2950 1.2251 1.6387 1.2751 1.2336 1.1896 1.2041 1.3045 1.1170 1.1184 1.3141 1.2866 1.5884 1.5324 1.3083 1.5465 1.2396 1.5837 1.4600 1.4173 1.2541 1.2193 1.2206 1.2554 1.0870 1.0834 1.0919 1.0938 1.0910 1.0861 1.0804 1.0741 1.0586 1.0625 1.0533 1.0632 1.0431 1.0439 1.0748 1.0812 1.0510 1.0531 1.0739 1.0731 1.0778 1.0766 1.0700 1.0701 1.0602 1.0583 1.0360 1.0628 1.0385 1.0594 1.0361 1.0362 1.0780 1.0613 1.0764 1.0970 1.1012 1.0899 1.0897 1.1018 1.1010 1.1009 1.0992 1.0997 1.1042 1.1038 1.0990 1.0986 1.0995 1.0997 1.0919 1.0919 0.0005 0.0008 0.0015 0.0025 0.0026 0.0034 0.0070 0.0066 0.0104 0.0122 0.0164 0.0180 0.0282 0.0373 0.0439 0.0500 0.0283 0.0329 0.0729 0.0369 0.0388 0.0862 0.0990 0.1015 0.1396 0.1476 0.1426 0.2012 0.1765 0.2429 0.2383 0.3798 0.2784 0.4694 0.3423 0.4033 0.3281 0.6572 0.8870 1.2251 1.3447 1.6830 0.3775 0.7534 0.3809 0.5250 0.6793 0.6516 0.6024 0.7312 0.7081 0.8083 0.6548 0.6858 0.6983 0.7409 0.8889 1.1988 1.1079 1.5759 2.4293 1.1562 1.3004 0.9850 1.6372 0.9137 1.8374 2.0912 1.3700 1.5335 1.5028 1.5745 1.4312 2.0842 1.6733 1.5558 1.1922 1.2485 1.1722 1.0779 1.1722 1.1232 1.5362 1.2065 1.1748 1.1392 1.1625 1.2675 1.0936 1.0983 1.3023 1.2846 1.5980 1.5930 1.3811 1.6434 1.3309 1.7096 1.6351 1.5903 1.4203 1.3821 1.3847 1.4261 1.3310 1.3306 1.3539 1.3572 1.3553 1.3549 1.3515 1.3549 1.3517 1.3592 1.3510 1.3639 1.3399 1.3438 1.3978 1.4075 1.3776 1.3813 5.1561 5.1726 5.2364 5.2573 5.4154 5.4220 5.4341 5.4784 5.3841 5.5309 5.4072 5.5248 5.4378 5.4412 5.6971 5.6159 5.7276 5.8446 5.9618 5.9139 5.9160 5.9846 6.1001 6.1103 6.1070 6.1150 6.1545 6.1605 6.1459 6.1455 6.1626 6.1659 6.2129 6.2189 0.0209 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