Gaussian 09 GINC-KIMIK2110 CBGUSER 000131790 EM64L-G09RevD.01 16-Jul-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 344.1910999999998 0 1 AuxInfo=1/0/N:24,26,21,19,25,14,12,13,15,10,11,17,18,20,16,22,23,9,8,3,2,4,6,7,5,1/CRV:14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:52OO1O1OOO1O1NNCCCCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s8;s12s13;s11;s2s8s11;s1;s1s17;s15;s3s9s17;s15;s4s6s10;s5s7s18;s19;s5;s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s9;s19;s19;s21;s21;s21;s24;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28752.inp" -scrdir="/scratch/" chk=000131790.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 000131790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 19 19 19 21 21 21 24 24 24 25 25 25 26 26 26 17 18 16 20 22 47 23 25 22 23 10 13 16 11 20 38 12 22 27 15 16 28 14 29 30 14 31 32 33 34 19 21 35 18 20 36 23 37 24 39 40 41 42 43 44 45 46 26 48 49 50 51 52 1.4335 1.4334 1.2323 1.2255 1.3554 0.9809 1.361 1.4311 1.2221 1.2228 1.4571 1.4607 1.3861 1.434 1.388 1.0167 1.5243 1.4991 1.0952 1.5386 1.5078 1.0934 1.5267 1.0942 1.0968 1.5212 1.0955 1.0926 1.0935 1.0965 1.5452 1.5344 1.0983 1.5011 1.4928 1.0833 1.4671 1.0831 1.5235 1.0964 1.0961 1.0953 1.0946 1.0946 1.0944 1.0938 1.095 1.5138 1.0957 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 10 10 13 11 11 20 8 8 8 12 12 22 9 9 9 15 15 16 10 10 10 14 14 29 8 8 8 14 14 31 12 12 12 13 13 33 11 11 11 19 19 21 2 2 8 1 1 18 18 20 1 1 17 17 23 15 15 15 24 24 39 3 3 9 15 15 15 41 41 42 4 4 6 5 5 7 19 19 19 44 44 45 5 5 5 26 26 48 25 25 25 50 50 51 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 25 13 16 16 20 38 38 12 22 27 22 27 27 15 16 28 16 28 28 14 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 19 21 35 21 35 35 8 11 11 20 36 20 36 36 23 37 23 37 37 24 39 40 39 40 40 9 17 17 41 42 43 42 43 43 6 10 10 7 18 18 44 45 46 45 46 46 26 48 49 48 49 49 50 51 52 51 52 52 111.9323 115.4067 111.1436 122.4959 125.9423 123.5465 118.2325 118.2095 104.7191 107.1409 109.6046 111.7945 113.2958 109.9692 114.3944 106.1196 105.9523 111.5795 109.4506 109.0757 103.4429 113.7392 109.7556 112.2198 109.2526 108.3132 104.8622 108.1627 111.3798 110.3266 112.5454 109.4141 103.2886 112.8988 109.9036 112.6133 110.1003 107.9892 112.8706 109.5217 108.5148 111.4952 107.5262 106.6593 124.136 120.3383 115.5238 113.1672 116.9138 119.9973 119.3311 115.8528 113.1457 116.7314 119.9803 119.082 116.1385 113.5074 110.6039 109.3473 108.1398 108.0371 106.9679 126.0435 119.5349 114.4215 111.189 111.0925 111.5492 106.6802 108.3006 107.8285 124.2691 110.6813 125.0494 126.9492 111.4655 121.5853 111.0844 111.6502 109.9389 108.6514 107.9792 107.3951 109.0103 109.466 109.4587 109.7541 109.7527 109.3849 110.9628 110.5985 110.6044 108.8493 108.8391 106.8725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 25 25 23 23 23 13 13 13 16 16 16 10 10 10 16 16 16 10 10 13 13 20 20 20 38 38 38 11 11 38 38 8 8 8 22 22 22 27 27 27 8 8 12 12 27 27 9 9 9 16 16 16 28 28 28 9 9 15 15 28 28 10 10 10 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 11 11 11 21 21 21 35 35 35 11 11 11 19 19 19 35 35 35 20 20 36 36 1 1 18 18 36 36 1 1 17 17 37 37 15 15 15 39 39 39 40 40 40 5 5 5 48 48 48 49 49 49 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 23 23 25 25 25 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 6 10 7 18 26 48 49 12 22 27 12 22 27 14 31 32 14 31 32 2 11 2 11 15 16 28 15 16 28 3 17 3 17 14 29 30 14 29 30 14 29 30 4 6 4 6 4 6 19 21 35 19 21 35 19 21 35 2 8 2 8 2 8 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 24 39 40 24 39 40 24 39 40 41 42 43 41 42 43 41 42 43 23 37 23 37 3 9 3 9 3 9 5 7 5 7 5 7 44 45 46 44 45 46 44 45 46 50 51 52 50 51 52 50 51 52 0.0203 179.9003 -0.0079 179.9833 -179.9998 59.9388 -59.9446 -11.2442 107.6204 -133.0895 161.7376 -79.3978 39.8924 -11.2015 106.5281 -133.1997 176.1114 -66.159 54.1132 8.089 -172.4183 179.9974 -0.51 93.2347 -143.2996 -27.4233 -85.5092 37.9566 153.8328 -0.0105 179.9142 178.7336 -1.3416 28.9259 150.9227 -87.5658 -86.7464 35.2504 156.7619 148.3202 -89.683 31.8285 150.223 -29.8981 -95.592 84.2868 31.1679 -148.9533 41.632 -83.2225 160.7057 -78.8459 156.2996 40.2278 160.3303 35.4758 -80.596 -35.7991 144.6876 89.4148 -90.0986 -149.5428 30.9438 -35.5048 -157.4189 81.9512 -158.5129 79.5729 -41.057 81.3417 -40.5725 -161.2024 28.8738 150.9796 -88.4439 -87.3723 34.7335 155.31 150.1085 -87.7858 32.7908 176.2322 -62.016 55.5289 -59.995 61.7568 179.3017 56.5868 178.3386 -64.1165 -50.2356 -168.8866 70.7729 -175.8836 65.4653 -54.8751 67.0078 -51.6432 -171.9837 159.4639 4.9325 5.0528 -149.4787 50.1403 -129.7898 115.8967 -64.0334 -88.838 91.2319 -129.8505 50.1412 -64.1016 115.8901 91.1514 -88.8569 -53.7656 67.6885 -173.2232 -176.881 -55.4269 63.6614 67.6734 -170.8726 -51.7843 179.9917 59.0875 -59.1131 -60.1249 178.9709 60.7703 60.1181 -60.7861 -178.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 292 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 17747 LenP2D= 53306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.69D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00233 0.00279 0.00304 0.00334 0.00394 0.00561 0.00583 0.00614 0.00726 0.00873 0.00981 0.01073 0.01289 0.01413 0.01962 0.02128 0.02243 0.02278 0.02602 0.02743 0.03003 0.03116 0.03308 0.03377 0.03456 0.03691 0.03727 0.03948 0.04114 0.04685 0.04770 0.04826 0.04943 0.05029 0.05257 0.05315 0.05399 0.05460 0.05500 0.05524 0.05580 0.05620 0.05655 0.05673 0.05722 0.05831 0.05972 0.06247 0.06544 0.06840 0.06903 0.06937 0.07054 0.08330 0.08443 0.09279 0.10658 0.11235 0.11913 0.12452 0.13577 0.13787 0.14176 0.15077 0.15721 0.15933 0.15989 0.16000 0.16003 0.16007 0.16020 0.16038 0.16103 0.16143 0.16337 0.17093 0.17399 0.17637 0.18053 0.19338 0.19581 0.20410 0.21290 0.22013 0.22397 0.22523 0.23298 0.24195 0.24677 0.24897 0.25020 0.25078 0.25579 0.25829 0.26197 0.26300 0.26733 0.27929 0.28358 0.28597 0.29355 0.29417 0.29715 0.30300 0.31018 0.31244 0.32654 0.32865 0.33531 0.33933 0.34049 0.34073 0.34100 0.34158 0.34170 0.34197 0.34205 0.34213 0.34232 0.34246 0.34248 0.34291 0.34306 0.34317 0.34336 0.34398 0.34409 0.34445 0.34533 0.34622 0.34687 0.35230 0.35628 0.35644 0.35849 0.36377 0.38285 0.40335 0.41926 0.44993 0.48201 0.48525 0.51389 0.51949 0.53313 0.87066 0.92588 0.93448 0.94337 RFO step: Lambda=-7.02587532D-08. 1 2 0.00142253 0.00000074 0.00000040 0.00000013 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 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 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-0.00043 -0.00042 -0.00043 -0.00046 -0.00045 -0.00047 -0.00044 -0.00043 -0.00044 -0.00085 -0.00072 -0.00077 -0.00084 -0.00070 -0.00076 -0.00072 -0.00059 -0.00064 -0.00058 -0.00054 -0.00075 -0.00040 -0.00035 -0.00056 -0.00039 -0.00035 -0.00056 0.00004 0.00040 -0.00027 0.00008 -0.00031 -0.00042 -0.00064 -0.00075 -0.00043 -0.00054 -0.00048 -0.00053 -0.00036 -0.00042 -0.00068 -0.00074 -0.00001 -0.00007 -0.00007 -0.00008 -0.00014 -0.00014 -0.00017 -0.00023 -0.00023 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00005 2.84642 2.85838 2.41179 2.40289 2.64076 1.88113 2.62818 2.83464 2.35911 2.36334 2.78813 2.81573 2.60204 2.77141 2.59509 1.94486 2.94099 2.90228 2.08266 2.98169 2.90583 2.09097 2.92954 2.08178 2.08748 2.92656 2.09308 2.08501 2.08297 2.08649 2.93485 2.92070 2.10025 2.85037 2.86396 2.07197 2.84371 2.06958 2.91885 2.09560 2.09045 2.08870 2.08749 2.08831 2.09044 2.08926 2.08888 2.87983 2.08770 2.08817 2.08847 2.08485 2.08472 1.91377 2.02338 1.96728 2.08776 2.22810 2.13696 2.04614 2.08033 1.80312 1.92600 1.93803 1.94825 1.97213 1.87679 1.97276 1.88142 1.86426 1.91510 1.88663 1.94396 1.80134 1.96065 1.89805 1.98143 1.93294 1.88772 1.80567 1.92277 1.94407 1.94588 1.95310 1.89205 1.81186 1.96705 1.92337 1.95317 1.91787 1.88991 1.95661 1.91968 1.85554 1.96147 1.86970 1.89610 2.11972 2.11392 2.04862 2.05291 2.00063 2.09498 2.04785 2.01612 2.01142 1.99789 2.07240 2.08917 2.02808 1.97343 1.89966 1.91194 1.91672 1.89647 1.86238 2.18385 2.09941 1.99989 1.94919 1.93451 1.93362 1.88682 1.87086 1.88626 2.14490 1.92068 2.21694 2.17520 1.91177 2.19616 1.92886 1.95757 1.93297 1.88717 1.87830 1.87614 1.86405 1.88395 1.88486 1.96903 1.96869 1.88968 1.91358 1.93793 1.93687 1.89043 1.89053 1.89324 0.03425 3.13899 -0.00464 3.12643 3.13304 1.01121 -1.02821 -0.24507 1.83977 -2.36403 2.90612 -1.29223 0.78716 -0.15560 1.92634 -2.25656 2.97546 -1.22579 0.87450 -0.06798 3.02788 3.08480 -0.10253 1.79538 -2.36820 -0.27727 -1.56045 0.55916 2.65009 -0.05101 3.09999 -2.97434 0.17666 0.54311 2.68404 -1.51017 -1.52633 0.61460 2.70357 2.63889 -1.50337 0.58560 2.84052 -0.33982 -1.44808 1.65476 0.72430 -2.45605 0.93031 -1.26553 2.96793 -1.17018 2.91717 0.86744 2.98993 0.79410 -1.25563 -0.52077 2.66640 1.63433 -1.46169 -2.56051 0.62666 -0.64536 -2.76226 1.40759 -2.77236 1.39392 -0.71941 1.38328 -0.73363 -2.84696 0.49345 2.61962 -1.56332 -1.57252 0.55365 2.65390 2.58825 -1.56877 0.53148 2.83455 -1.31362 0.71664 -1.27580 0.85921 2.88947 0.80546 2.94047 -1.31245 -1.00279 -3.10782 1.08143 3.08733 0.98229 -1.11164 1.02156 -1.08348 3.10578 2.60498 -0.06865 0.00104 -2.67259 3.06216 -0.08835 -2.00219 1.13050 0.61105 -2.53945 2.35203 -0.80024 -2.74518 0.38574 -0.05548 3.07543 -1.06609 1.04116 3.13722 3.09164 -1.08429 1.01177 1.06053 -3.11540 -1.01935 -3.14066 1.05425 -1.05293 -1.07359 3.12133 1.01415 1.07453 -1.01374 -3.12092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.005884 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 19 19 19 21 21 21 24 24 24 25 25 25 26 26 26 17 18 16 20 22 47 23 25 22 23 10 13 16 11 20 38 12 22 27 15 16 28 14 29 30 14 31 32 33 34 19 21 35 18 20 36 23 37 24 39 40 41 42 43 44 45 46 26 48 49 50 51 52 1.5062 1.5127 1.2763 1.2715 1.3974 0.9954 1.3908 1.5001 1.2484 1.2506 1.4754 1.49 1.3769 1.4665 1.3733 1.0292 1.5563 1.5358 1.1021 1.5778 1.5377 1.1065 1.5502 1.1016 1.1046 1.5487 1.1076 1.1033 1.1023 1.1041 1.553 1.5456 1.1114 1.5083 1.5156 1.0965 1.5048 1.0952 1.5446 1.1089 1.1062 1.1053 1.1047 1.1051 1.1062 1.1056 1.1054 1.5239 1.1048 1.105 1.1052 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 10 10 13 11 11 20 8 8 8 12 12 22 9 9 9 15 15 16 10 10 10 14 14 29 8 8 8 14 14 31 12 12 12 13 13 33 11 11 11 19 19 21 2 2 8 1 1 18 18 20 1 1 17 17 23 15 15 15 24 24 39 3 3 9 15 15 15 41 41 42 4 4 6 5 5 7 19 19 19 44 44 45 5 5 5 26 26 48 25 25 25 50 50 51 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 47 25 13 16 16 20 38 38 12 22 27 22 27 27 15 16 28 16 28 28 14 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 19 21 35 21 35 35 8 11 11 20 36 20 36 36 23 37 23 37 37 24 39 40 39 40 40 9 17 17 41 42 43 42 43 43 6 10 10 7 18 18 44 45 46 45 46 46 26 48 49 48 49 49 50 51 52 51 52 52 109.6508 115.9305 112.7171 119.6149 127.6654 122.4418 117.2495 119.1826 103.312 110.3537 111.0411 111.632 112.9892 107.529 113.0282 107.8055 106.8056 109.739 108.0882 111.3791 103.2095 112.336 108.7508 113.528 110.7499 108.1583 103.4546 110.1678 111.3866 111.4871 111.909 108.4073 103.8091 112.7038 110.2012 111.9096 109.8879 108.2828 112.1205 109.9844 106.3106 112.3774 107.1323 108.6331 121.4443 121.1215 117.3804 117.6311 114.6323 120.0439 117.3351 115.4968 115.2441 114.4622 118.7446 119.6994 116.2044 113.0686 108.8432 109.5538 109.814 108.6593 106.705 125.1335 120.2869 114.5775 111.6816 110.8357 110.7857 108.1102 107.201 108.0684 122.8952 110.0426 127.0239 124.6309 109.5352 125.831 110.5152 112.1646 110.7478 108.1279 107.6176 107.4947 106.8012 107.9424 107.9919 112.8182 112.7981 108.2726 109.6394 111.0367 110.9756 108.3134 108.3194 108.4728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 25 25 23 23 23 13 13 13 16 16 16 10 10 10 16 16 16 10 10 13 13 20 20 20 38 38 38 11 11 38 38 8 8 8 22 22 22 27 27 27 8 8 12 12 27 27 9 9 9 16 16 16 28 28 28 9 9 15 15 28 28 10 10 10 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 11 11 11 21 21 21 35 35 35 11 11 11 19 19 19 35 35 35 20 20 36 36 1 1 18 18 36 36 1 1 17 17 37 37 15 15 15 39 39 39 40 40 40 5 5 5 48 48 48 49 49 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 22 22 23 23 25 25 25 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 20 20 20 20 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 6 10 7 18 26 48 49 12 22 27 12 22 27 14 31 32 14 31 32 2 11 2 11 15 16 28 15 16 28 3 17 3 17 14 29 30 14 29 30 14 29 30 4 6 4 6 4 6 19 21 35 19 21 35 19 21 35 2 8 2 8 2 8 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 24 39 40 24 39 40 24 39 40 41 42 43 41 42 43 41 42 43 23 37 23 37 3 9 3 9 3 9 5 7 5 7 5 7 44 45 46 44 45 46 44 45 46 50 51 52 50 51 52 50 51 1.9653 179.8558 -0.2773 179.123 179.4953 57.9226 -58.9284 -14.0096 105.4512 -135.4113 166.5247 -74.0145 45.123 -8.951 110.3305 -129.3307 170.4622 -70.2563 50.0825 -3.8796 173.4809 176.743 -5.8965 102.8841 -135.6522 -15.8532 -89.3593 32.1044 151.9035 -2.8976 177.6349 -170.427 10.1055 31.1038 153.7701 -86.5415 -87.4727 35.1936 154.882 151.181 -86.1527 33.5356 162.7461 -19.4725 -82.9664 94.8149 41.4962 -140.7224 53.3295 -72.4808 170.0901 -67.0367 167.153 49.7239 171.32 45.5097 -71.9194 -29.8768 152.7537 93.6108 -83.7587 -146.7386 35.8919 -36.9831 -158.2726 80.6434 -158.8507 79.8599 -41.2241 79.2498 -42.0397 -163.1237 28.2972 150.1173 -89.5467 -90.0722 31.7478 152.0838 148.3207 -89.8592 30.4768 162.4567 -75.2241 41.1046 -73.05 49.2692 165.5979 46.191 168.5102 -75.1611 -57.422 -178.0343 62.0044 176.9137 56.3015 -63.6599 58.5536 -62.0586 177.98 149.2521 -3.956 0.0756 -153.1325 175.4666 -5.0378 -114.6801 64.8155 35.0355 -145.4689 134.7887 -45.8199 -157.2662 22.1251 -3.14 176.2514 -61.0822 59.6581 179.7533 177.1426 -62.1171 57.978 60.7734 -178.4862 -58.3911 -179.9475 60.4029 -60.329 -61.5128 178.8376 58.1057 61.5686 -58.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.1910999999998 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-0.03350 -0.00344 -0.00936 -0.00018 0.00608 0.00320 -0.01424 -0.02248 0.00490 0.00175 -0.02333 -0.00105 -0.01394 0.01470 0.06095 0.03827 -0.05011 0.05804 -0.01038 -0.00475 -0.01824 0.02144 0.00370 0.00557 0.00768 -0.13917 -0.00251 -0.00041 -0.00615 0.05984 -0.00296 0.00116 0.00732 -0.00156 0.00228 -0.08217 0.01153 0.00041 -0.01119 -0.00511 -0.00108 0.00012 -0.00431 0.05919 0.00295 0.00416 0.00507 0.00121 -0.02807 0.00454 0.01345 -0.02243 -0.24497 0.05655 -0.70215 -0.03496 0.28092 -0.12291 -0.01938 -0.03384 0.03342 0.21681 0.06993 0.03344 -0.01313 -0.06831 0.04419 0.14936 0.23493 -0.32454 0.35817 -1.04332 -0.14094 -1.14240 -0.07850 -0.11359 -0.04986 -0.68269 -1.26202 -0.03449 0.18397 0.11479 -0.09456 -0.17585 -0.36237 0.19242 -0.30497 0.05749 -0.04083 -0.10668 0.02906 0.15668 0.07020 0.04162 0.24443 0.29089 -0.04027 -0.11914 -0.21776 -0.17104 -0.12100 0.05147 0.07936 0.08507 0.05696 0.20455 0.23521 0.28313 -0.14976 -0.10975 -0.06281 0.10956 -0.10711 0.00838 -0.00347 0.10187 0.03055 -0.03656 -0.18800 -0.17770 -0.03372 -0.09290 -0.17531 -0.09324 -0.07121 0.24561 0.10101 0.10030 -0.09250 0.08938 -0.12957 -0.07955 -0.26704 -0.53631 0.33882 0.26416 0.19730 0.21499 0.13358 -0.40974 -0.03071 0.08723 -0.05696 0.29545 0.04188 0.28174 -0.01297 -0.01229 0.07481 0.01034 0.03080 -0.01606 -0.02573 -0.07196 -0.02608 -0.02800 -0.02276 0.00651 0.01717 -0.00940 0.04430 -0.06953 -0.02001 -0.03494 0.25659 0.19616 -0.02198 -0.11442 0.00663 0.08918 0.42956 0.42709 0.78454 0.07138 -0.07030 -0.18143 -0.01505 -0.37775 -0.23348 0.43872 0.12842 -0.23943 -0.86709 0.13121 0.28543 0.00985 -0.48194 -0.14527 0.08504 0.02318 0.45407 0.59480 -0.48762 0.40758 1.70524 -0.33000 -0.73245 -0.66127 -0.69887 -0.21614 0.12328 0.07361 -0.04969 -0.02385 0.09673 0.09523 -0.08123 0.04337 -0.04481 -0.00650 -0.03326 -0.07826 0.29192 -0.00550 -0.00866 0.05672 -0.04161 0.04345 -0.00688 0.00516 -0.02057 -0.00976 -0.01299 0.00390 -0.02129 0.01079 0.05616 0.05429 0.00018 0.02526 -0.02565 0.00416 -0.00098 -0.06470 -0.06634 -0.00423 -0.00041 -0.00416 0.00384 -0.02310 -0.12408 0.05997 -0.01137 0.00043 0.00209 -0.00031 -0.00099 0.00043 0.00014 0.00012 0.00436 -0.00427 -0.00212 -0.00006 0.00289 0.00125 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 4.6858 -2.4065 3.4983 6.3235 -140.5233 -153.4237 -159.8421 -2.6679 -34.8219 3.7965 10.7397 -2.1606 -8.5791 -2.6679 -34.8219 3.7965 84.1766 -48.3230 10.1754 20.4605 -65.0053 96.5321 55.5711 -48.3985 28.2937 -7.4944 -10625.2789 -2980.7531 -2333.6580 -346.8526 -694.1802 -66.4249 -54.5492 -2.6482 -58.2459 -2120.5768 -2189.8324 -858.0664 -276.4186 49.1280 -70.8206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1910999999998 AuxInfo=1/0/N:24,26,21,19,25,14,12,13,15,10,11,17,18,20,16,22,23,9,8,3,2,4,6,7,5,1/CRV:14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:52OO1O1OOO1O1NNCCCCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s8;s12s13;s11;s2s8s11;s1;s1s17;s15;s3s9s17;s15;s4s6s10;s5s7s18;s19;s5;s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s9;s19;s19;s21;s21;s21;s24;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3979580 0.0772692 0.0748492 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= 297 297 297 298 298 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 17085 LenP2D= 51615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.86D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 290 290 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1297.16825545159 -1296.90081415142 0.267441300169 -1297.59197271881 -0.691158567384 -1297.53691656105 0.055056157760 -1297.73212599980 -0.195209438757 -1297.82202717059 -0.089901170790 -1297.82439264166 -0.002365471063 -1297.82500241780 -0.000609776148 -1297.82503707460 -0.000034656800 -1297.82512820482 -0.000091130216 -1297.82512464445 0.000003560368 -1297.82512915805 -0.000004513598 -1297.82512914629 0.000000011759 -1297.82512922554 -0.000000079252 -1297.82512923028 -0.000000004735 -1297.82512923078 -0.000000000504 -1297.82512923092 -0.000000000136 -1297.82512923085 0.000000000064 -1297.82512923 18 1.293869236572e+03 -8.000698101368e+03 2.926506464906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 2818572288 MDV= 1626146029 LenX= 1626146029 LenY= 1626048244 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84353034e+00 -9.46800226e-01 1.37634883e+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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021207115 0.016849830 -0.055309940 -0.018317188 -0.045380715 0.033010858 0.022012661 0.039743982 -0.037669186 0.000327344 -0.028719262 -0.000312179 0.018889927 0.008216377 0.007762022 0.017508262 0.032076930 0.024653157 -0.038071181 -0.017016683 -0.014730846 -0.014941488 0.000174316 -0.000247167 -0.028766624 0.007534000 -0.006767375 -0.014427041 -0.005217027 0.005749021 0.005321570 -0.000614741 -0.007965143 0.006070642 -0.003927431 -0.011689904 -0.004908705 0.011250435 -0.007110421 0.009929687 0.004748810 0.002291958 -0.002513356 0.014413592 0.005607910 0.034269596 0.025382213 -0.028894309 0.011903168 -0.006077526 0.024375884 0.016642221 -0.003860122 0.020325103 0.003936246 -0.004474538 -0.001736280 0.000465917 -0.028871872 0.035977672 0.001687889 0.004652756 0.001547463 -0.009918224 -0.012837555 -0.012042050 0.017544586 0.003870667 -0.001211565 -0.000108353 0.002225248 0.002470847 -0.024026405 -0.012479826 0.020331634 0.008390751 0.003390488 0.002327722 -0.000463707 -0.006135015 0.001667107 0.001902753 0.006332221 -0.005578260 0.002531051 -0.004868138 0.001378910 -0.002620177 -0.004447755 -0.003228904 -0.002814468 0.005987110 -0.009099057 0.000900772 0.006696540 0.001165841 0.001173352 0.001807184 -0.005062503 0.003227216 0.002169535 0.003197667 0.007806256 -0.004046879 0.001795706 -0.007911637 0.005312324 0.005181104 0.007741978 -0.006409742 -0.003596697 0.001461855 -0.006626517 0.004893172 -0.006872952 -0.000374645 -0.004024691 0.000124875 -0.008115689 0.000817470 0.000731125 0.000233279 -0.006730852 0.002125331 0.004613807 0.004634385 -0.005824533 0.000839303 -0.002735109 0.007526752 0.000840779 0.001680732 -0.000397208 0.006896756 -0.001109569 -0.001948936 -0.000561644 0.006707340 0.005578644 -0.000394063 0.010817640 -0.003410874 -0.004816385 -0.005499521 -0.005884792 0.001267550 -0.005356327 -0.005429948 -0.002446988 0.002164480 -0.000825992 0.005896954 0.002879669 0.003878478 -0.004702225 0.002295382 0.055309940 0.013438318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.87612948593 -1297.87614760580 -0.000018119876 -1297.87614717184 0.000000433969 -1297.87614769802 -0.000000526186 -1297.87614771468 -0.000000016661 -1297.87614771866 -0.000000003980 -1297.87614771919 -0.000000000529 -1297.87614771934 -0.000000000144 -1297.87614771925 0.000000000089 -1297.87614772 9 1.291880476742e+03 -7.893090550052e+03 2.874249036740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 2818572288 MDV= 1626146029 LenX= 1626146029 LenY= 1626048244 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824050 -18.818931 -18.802228 -18.781257 -18.772410 -18.741793 -18.738084 -14.047040 -14.027469 -10.049633 -10.041050 -10.007151 -10.005808 -9.984526 -9.976575 -9.970816 -9.965426 -9.955120 -9.951794 -9.929663 -9.924002 -9.910944 -9.902150 -9.884839 -9.880393 -9.876207 -1.030648 -1.021269 -0.991128 -0.960180 -0.950513 -0.946533 -0.941956 -0.880999 -0.850018 -0.750995 -0.731952 -0.720090 -0.712446 -0.677988 -0.663670 -0.644248 -0.630191 -0.618576 -0.586533 -0.576013 -0.566436 -0.557890 -0.537350 -0.519027 -0.512718 -0.506830 -0.495988 -0.487593 -0.470881 -0.449843 -0.444730 -0.438543 -0.426886 -0.422911 -0.420879 -0.417980 -0.412695 -0.405071 -0.396711 -0.393654 -0.389900 -0.382961 -0.379022 -0.375228 -0.364833 -0.360766 -0.359007 -0.355522 -0.352845 -0.349771 -0.344568 -0.335830 -0.334218 -0.332571 -0.327873 -0.326547 -0.321321 -0.317136 -0.313648 -0.310622 -0.295722 -0.288960 -0.283693 -0.279894 -0.275510 -0.268714 -0.255773 -0.247038 -0.235667 -0.225472 -0.219618 -0.211902 -0.205498 -0.080530 -0.065942 -0.038789 -0.034210 0.024864 0.034351 0.045548 0.057749 0.061661 0.068669 0.071393 0.074148 0.083578 0.089724 0.093430 0.098050 0.100130 0.103948 0.108613 0.111442 0.118992 0.122078 0.130591 0.132440 0.139175 0.141840 0.144051 0.148965 0.150944 0.154283 0.156405 0.158605 0.163144 0.173595 0.176120 0.177124 0.182309 0.187464 0.187820 0.190178 0.191266 0.194604 0.198820 0.208824 0.212846 0.218336 0.224078 0.225487 0.233238 0.241573 0.245300 0.248241 0.249991 0.257762 0.263242 0.264328 0.266511 0.267573 0.278350 0.279273 0.283415 0.289398 0.293237 0.293916 0.298290 0.301528 0.314414 0.316205 0.323259 0.328110 0.341381 0.346940 0.351891 0.353878 0.359265 0.364651 0.365565 0.377134 0.378091 0.382784 0.389565 0.393610 0.409449 0.414999 0.417973 0.430299 0.433838 0.435264 0.442935 0.455475 0.458999 0.460664 0.468747 0.472907 0.480344 0.481088 0.486393 0.495098 0.498201 0.509249 0.525417 0.533703 0.540495 0.547529 0.549297 0.571582 0.588825 0.610186 0.614087 0.630976 0.638353 0.661724 0.678624 0.694509 0.700118 0.709019 0.724329 0.729288 0.732693 0.752933 0.763165 0.770995 0.779811 0.799819 0.813839 0.822513 0.826507 0.829889 0.842128 0.849860 0.861233 0.865056 0.875723 0.881921 0.895705 0.901967 0.912713 0.925553 0.930034 0.939609 0.945712 0.947629 0.960219 0.966988 0.984727 0.991258 1.007036 1.017795 1.031453 1.043060 1.054093 1.058385 1.062953 1.071436 1.075607 1.083013 1.087898 1.104260 1.104963 1.120032 1.128685 1.144378 1.154686 1.164616 1.168314 1.182247 1.213688 1.225269 1.242782 1.249332 1.255972 1.280197 1.293345 1.308959 1.372372 1.374620 1.409007 1.430767 1.518735 1.565323 1.592459 1.619759 1.655245 1.725030 1.727040 1.739577 1.779231 22.312778 22.373414 22.439147 22.448496 22.482874 22.501918 22.551676 22.568917 22.578759 22.601215 22.606249 22.614399 22.624743 22.639936 22.660591 22.680059 22.688436 31.517307 31.533501 41.442865 41.474238 41.492115 41.533458 41.535555 41.566359 41.587017 29.115946 29.115617 29.117817 29.116925 29.117011 29.117320 29.117671 22.044946 22.044418 15.957018 15.956736 15.956840 15.955743 15.955455 15.955236 15.957374 15.959691 15.958536 15.956788 15.957142 15.957330 15.958901 15.956533 15.957908 15.956445 15.957453 2.509161 2.451192 2.332123 2.363252 2.804393 2.540524 2.815349 2.020813 2.143475 1.586839 1.469975 1.587633 1.533133 1.657518 1.809588 1.475895 1.674553 1.699146 1.720114 1.597980 1.368361 1.479396 1.541597 1.733856 1.505990 1.354093 1.346808 1.258838 1.642982 1.566581 1.209458 1.683848 1.456991 1.500478 1.817857 1.499654 1.659518 1.525784 1.390076 1.471845 1.461823 1.390753 1.495094 1.733988 1.600881 1.519444 1.434586 1.572523 1.695370 1.859120 1.830972 1.415853 1.444798 1.402511 1.392977 1.383193 1.341651 1.319442 2.061086 1.270452 1.614171 2.372735 1.631408 1.187576 1.322120 2.236895 2.383174 2.404110 2.396456 2.057946 2.089071 2.214793 2.417803 2.347632 2.304734 2.177648 2.262278 1.579228 2.280251 2.311412 1.225811 2.068452 1.481467 1.398580 1.352752 1.241506 1.482083 1.164570 1.221182 1.217935 1.312311 1.233819 1.647095 1.447848 1.548450 1.422217 1.607520 1.337911 1.278110 1.671509 1.409894 1.534687 1.578984 1.136314 1.210878 1.468752 1.300667 1.495021 1.484278 1.166535 1.468582 1.629806 1.546879 1.440150 1.235143 1.538749 1.585572 1.691418 1.785043 1.444239 1.568790 1.681293 1.462891 1.594521 1.284634 1.257568 1.784666 1.794694 1.466623 1.808590 1.646698 1.587183 1.502954 1.504045 1.520980 1.849850 1.496588 1.552775 1.541190 1.749252 1.600544 1.727302 1.973236 1.589169 1.911874 1.915265 2.079312 2.117880 1.861731 2.021477 2.222881 2.080669 2.206210 2.284945 2.135228 1.830613 2.226139 2.155664 1.959854 2.568221 2.124103 2.382199 2.581657 2.478342 1.858508 2.091298 2.431344 2.260328 2.297131 2.311643 2.472886 2.770401 2.283526 2.725563 2.203512 2.156757 2.154519 2.103869 2.024210 2.169540 2.518208 2.222037 2.367085 2.353880 2.243118 2.396463 2.394647 2.442361 2.578390 2.536979 2.367628 2.443049 2.403090 2.514391 2.604100 2.662402 2.621325 2.713967 2.731248 2.806858 2.656360 2.753964 2.930646 2.853124 2.855661 2.781469 2.773816 2.830759 2.857099 2.954694 2.920915 2.962946 3.024091 2.910159 2.841115 2.691083 2.914171 2.629548 2.911802 2.799612 2.878784 2.899337 2.810407 2.815218 2.507285 2.637602 2.666310 2.634068 2.668833 2.843457 2.797049 2.787580 2.777968 2.864175 2.713456 2.695181 2.882307 2.793830 2.838803 2.792636 2.780961 2.757758 2.753802 2.815085 2.848173 2.885873 2.911163 2.814524 2.884023 2.891170 3.012523 3.914158 4.183263 4.704164 5.078430 5.111817 5.157298 5.373806 5.171436 5.281851 57.415357 57.408357 57.407935 57.406536 57.404472 57.408950 57.407542 57.398478 57.406426 57.391695 57.378826 57.379678 57.395855 57.371960 57.397796 57.387918 57.383301 80.073773 80.072615 105.854174 105.846920 105.849654 105.840421 105.841082 105.843679 105.841333 1.291880476742D+03 PT20148.300S 2017-07-16T02:25:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13264 0.85895 0.97661 0.95281 1.31259 0.99811 1.04607 0.42918 0.22665 0.27779 1.13242 0.85926 0.96608 0.84877 1.20607 1.16073 1.04654 0.39512 0.32265 0.31273 1.13245 0.85922 0.97202 0.84640 1.29914 1.04128 1.06429 0.42229 0.28260 0.29184 1.13229 0.85942 0.95320 0.86723 1.23065 1.12728 1.11913 0.45929 0.32534 0.31538 1.13233 0.85931 0.95089 0.87131 1.16322 1.23481 1.05513 0.34733 0.43169 0.18243 1.13248 0.85919 0.97484 0.83868 1.06183 1.15692 1.18044 0.35025 0.30884 0.35148 1.13251 0.85916 0.97905 0.84422 1.13983 1.02957 1.21925 0.28388 0.34437 0.36088 1.15917 0.83100 0.82096 0.68941 1.02598 0.96559 1.10437 0.16206 0.11075 0.29023 1.15913 0.83108 0.82118 0.72908 0.96356 1.09501 1.06919 0.12018 0.34069 0.28482 1.17425 0.81405 0.73836 0.57840 0.89356 0.86187 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253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82405 -18.81893 -18.80223 -18.78126 -18.77241 -18.74179 -18.73808 -14.04704 -14.02747 -10.04963 -10.04105 -10.00715 -10.00581 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13278 0.85887 0.98235 0.96757 1.21179 0.98812 1.09546 0.41634 0.30178 0.31673 1.13251 0.85918 0.96898 0.87273 1.27082 1.05318 1.05425 0.44512 0.25303 0.37226 1.13253 0.85917 0.97297 0.86400 1.27344 1.04485 1.05480 0.44693 0.28310 0.33403 1.13237 0.85937 0.95467 0.88923 1.17597 1.14691 1.12252 0.41546 0.37835 0.33480 1.13243 0.85923 0.95458 0.89809 1.03995 1.23029 1.13709 0.24089 0.44845 0.32571 1.13254 0.85913 0.97782 0.85272 1.11135 1.11784 1.14429 0.39589 0.33394 0.30255 1.13255 0.85913 0.97999 0.85222 1.24132 1.02281 1.10694 0.37472 0.35011 0.30371 1.15921 0.83098 0.82098 0.70714 0.97698 0.97279 1.12891 0.10138 0.12328 0.34275 1.15914 0.83110 0.82154 0.74378 0.97065 1.04615 1.09941 0.12784 0.25456 0.33913 1.17433 0.81407 0.73561 0.60201 0.82024 0.91946 0.86966 0.02403 0.11936 0.05700 1.17430 0.81397 0.72310 0.67461 0.78029 0.88948 0.94351 -0.01223 0.04977 0.14260 1.17429 0.81419 0.72432 0.65946 0.90937 0.85674 0.89442 0.19129 0.06927 0.18332 1.17433 0.81425 0.73491 0.63406 0.89182 0.82389 0.91416 0.10177 0.10555 0.17680 1.17428 0.81424 0.72332 0.64229 0.85566 0.86889 0.94157 0.09552 0.10536 0.25286 1.17438 0.81407 0.72600 0.56865 0.90595 0.84896 0.84103 0.12359 0.01544 -0.02181 1.17451 0.81396 0.78579 0.28145 0.86667 0.86619 0.75797 0.07881 0.06163 0.13309 1.17445 0.81387 0.76519 0.60797 0.92100 0.73689 0.90654 0.14183 0.06199 0.09297 1.17440 0.81394 0.76327 0.59877 0.86147 0.77927 0.93690 0.09974 0.08898 0.10517 1.17428 0.81423 0.72178 0.63652 0.90984 0.90584 0.84484 0.16209 0.16787 0.04962 1.17450 0.81411 0.78881 0.24267 0.87624 0.83574 0.78878 0.08536 0.07388 0.12835 1.17424 0.81428 0.72436 0.70329 0.90567 0.87935 0.92356 0.20608 0.16962 0.21879 1.17471 0.81388 0.81392 0.23458 0.74337 0.76883 0.90115 0.15029 0.09203 0.11926 1.17461 0.81402 0.80912 0.20189 0.90696 0.75148 0.79357 0.02072 0.15405 0.06985 1.17425 0.81435 0.72391 0.69357 0.91174 0.90566 0.88498 0.22113 0.21143 0.17485 1.17445 0.81421 0.75154 0.60516 0.65475 0.97468 0.94320 0.03984 0.17969 0.09284 1.17421 0.81437 0.72607 0.68339 0.92387 0.92712 0.87161 0.20353 0.21313 0.13275 0.50756 0.17671 0.50977 0.22152 0.51207 0.23661 0.51280 0.24551 0.51373 0.24405 0.51566 0.24058 0.51291 0.24838 0.51288 0.24265 0.51557 0.28594 0.50577 0.20829 0.50935 0.22636 0.47409 0.16134 0.51357 0.29564 0.51274 0.23818 0.51074 0.27296 0.51122 0.27336 0.51070 0.26073 0.50959 0.26470 0.51250 0.27982 0.51088 0.27142 0.47178 0.14637 0.51221 0.25183 0.51245 0.25412 0.50676 0.27809 0.50848 0.25961 0.50838 0.25838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271776 -0.282063 -0.265812 -0.409649 -0.266725 -0.228070 -0.223500 -0.164406 -0.393311 -0.135777 -0.179400 -0.476656 -0.371539 -0.473977 0.003743 0.179944 -0.222701 -0.221897 -0.386904 0.191555 -0.719231 0.187978 0.303749 -0.715879 -0.230354 -0.670041 0.315730 0.268714 0.251320 0.241684 0.242219 0.243766 0.238707 0.244470 0.198487 0.285944 0.264292 0.364567 0.190796 0.249087 0.216295 0.215416 0.228569 0.225714 0.207680 0.217698 0.381848 0.235959 0.233430 0.215153 0.231910 0.233245 0.00000 1.31671991e+00 8.25565998e-01 5.53396989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3468 2.0984 1.4066 4.1932 -109.0333 -164.2862 -151.2280 -4.6636 -27.4691 -1.4829 32.4826 -22.7704 -9.7122 -4.6636 -27.4691 -1.4829 -86.6234 30.4779 -37.8666 13.3243 7.8990 69.4566 12.5851 -17.4600 6.5995 -19.5410 -12140.4208 -1607.9198 -2254.0499 -362.7516 -0.5738 16.9328 -125.1633 724.8240 -113.5439 -2760.7186 -2618.0840 -622.6355 -297.2176 279.2121 -35.9460 0 -1297.8761477 3.625E-9 1.808E-5 24.149989,-16.9292217,-7.2207673,-3.4672845,-20.4226072,-1.1025068 C01 [X(C17H26N2O7)] 1.3167199 0.825566 0.553397 @ -0.000011186 0.000025018 0.000037918 -0.000027481 -0.000016098 0.000013019 0.000018483 0.000003304 -0.000005985 0.000005538 0.000001790 0.000007429 -0.000006117 -0.000007203 0.000005227 0.000000949 0.000021760 0.000021895 -0.000002484 -0.000007248 0.000000413 -0.000003594 -0.000014804 0.000003340 -0.000050831 -0.000010047 0.000000679 -0.000009009 -0.000000451 -0.000012218 -0.000001637 -0.000009210 -0.000026906 0.000007874 -0.000002103 0.000009170 -0.000009824 -0.000005277 -0.000008034 0.000012344 -0.000002254 -0.000007730 0.000017220 0.000066941 -0.000023041 0.000021212 0.000023300 0.000017492 -0.000031505 0.000016928 -0.000117939 0.000038288 -0.000049606 0.000007785 -0.000013573 -0.000011686 0.000026451 0.000008632 -0.000033455 0.000070693 0.000003756 -0.000020547 0.000016677 -0.000001804 -0.000007066 -0.000019280 0.000012586 0.000015636 0.000007318 0.000002494 0.000000582 0.000002041 0.000013670 0.000003821 0.000004630 0.000000888 0.000007459 0.000005554 -0.000001723 0.000001735 0.000015821 0.000002959 -0.000007455 -0.000005829 -0.000001507 -0.000003536 0.000002424 -0.000000422 -0.000005057 0.000005503 -0.000002302 -0.000005824 0.000006485 0.000005163 -0.000000870 -0.000000552 -0.000004688 -0.000010001 -0.000001853 -0.000005777 -0.000001434 -0.000003736 -0.000003500 -0.000008029 -0.000000255 -0.000003344 -0.000022044 0.000031764 -0.000009613 0.000006851 0.000000972 0.000032519 0.000001339 -0.000002061 -0.000000506 0.000005153 -0.000006959 0.000006171 0.000009984 -0.000011800 -0.000008769 0.000002632 -0.000012281 -0.000003231 0.000002079 -0.000024709 -0.000000142 0.000005458 -0.000024737 0.000001230 0.000013091 -0.000002571 0.000003135 -0.000000655 -0.000010436 0.000001115 0.000019191 -0.000003484 0.000004772 0.000008919 0.000015055 -0.000000493 -0.000003108 0.000004210 -0.000001422 -0.000007974 -0.000000871 0.000000905 0.000004415 0.000001846 -0.000003372 0.000000666 -0.000006813 -0.000002046 0.000004991 -0.000001734 344.1910999999998 AuxInfo=1/0/N:24,26,21,19,25,14,12,13,15,10,11,17,18,20,16,22,23,9,8,3,2,4,6,7,5,1/CRV:14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:52OO1O1OOO1O1NNCCCCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s8;s12s13;s11;s2s8s11;s1;s1s17;s15;s3s9s17;s15;s4s6s10;s5s7s18;s19;s5;s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s9;s19;s19;s21;s21;s21;s24;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000131790 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H26N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1910999999998 0 1 AuxInfo=1/0/N:24,26,21,19,25,14,12,13,15,10,11,17,18,20,16,22,23,9,8,3,2,4,6,7,5,1/CRV:14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:52OO1O1OOO1O1NNCCCCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s8;s12s13;s11;s2s8s11;s1;s1s17;s15;s3s9s17;s15;s4s6s10;s5s7s18;s19;s5;s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s9;s19;s19;s21;s21;s21;s24;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2404.inp" -scrdir="/scratch/" chk=000131790-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 000131790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000291 0.000059 0.105873 0.023953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.923801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2429.0848618640 312 728 312 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H26N2O7 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 0 344.1910999999998 AuxInfo=1/0/N:24,26,21,19,25,14,12,13,15,10,11,17,18,20,16,22,23,9,8,3,2,4,6,7,5,1/CRV:14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:52OO1O1OOO1O1NNCCCCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s8;s12s13;s11;s2s8s11;s1;s1s17;s15;s3s9s17;s15;s4s6s10;s5s7s18;s19;s5;s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s9;s19;s19;s21;s21;s21;s24;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3979579 0.0772692 0.0748492 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= 21736 NPrTT= 110370 LenC2= 17085 LenP2D= 51615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.86D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 290 290 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1297.23379880400 -1296.84642142477 0.387377379232 -1297.60676386762 -0.760342442844 -1297.64584467234 -0.039080804725 -1297.85718390017 -0.211339227826 -1297.87128567730 -0.014101777128 -1297.87553596139 -0.004250284094 -1297.87591306541 -0.000377104020 -1297.87597240775 -0.000059342345 -1297.87597761807 -0.000005210311 -1297.87611492635 -0.000137308283 -1297.87611375384 0.000001172511 -1297.87611553279 -0.000001778953 -1297.87611561050 -0.000000077706 -1297.87611565372 -0.000000043224 -1297.87611565778 -0.000000004060 -1297.87611565812 -0.000000000341 -1297.87611565820 -0.000000000080 -1297.87611565823 -0.000000000028 -1297.87611566 19 1.291880586561e+03 -7.893090685785e+03 2.874249121703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 2818572288 MDV= 1626145509 LenX= 1626145509 LenY= 1626047724 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458599. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 2.61D+02 5.39D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.19D+02 3.87D+00. 156 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 6.20D-01 8.87D-02. 156 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.04D-04 1.12D-03. 98 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.07D-08 1.09D-05. 8 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.05D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.02D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.49D-14 Solved reduced A of dimension 733 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.384 11.863 198.756 1.220 -6.328 188.277 368.008 12.527 351.903 -0.181 -12.639 373.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4827.200S 2017-07-16T02:35:35.000+02:00 -18.82406 -18.81892 -18.80222 -18.78127 -18.77241 -18.74179 -18.73808 -14.04704 -14.02747 -10.04964 -10.04105 -10.00715 -10.00581 -9.98453 -9.97657 -9.97082 -9.96542 -9.95512 -9.95179 -9.92966 -9.92400 -9.91094 -9.90215 -9.88484 -9.88039 -9.87620 -1.03065 -1.02127 -0.99112 -0.96018 -0.95052 -0.94653 -0.94195 -0.88100 -0.85002 -0.75100 -0.73195 -0.72009 -0.71245 -0.67799 -0.66367 -0.64424 -0.63019 -0.61858 -0.58653 -0.57601 -0.56643 -0.55789 -0.53735 -0.51903 -0.51272 -0.50683 -0.49599 -0.48759 -0.47088 -0.44984 -0.44473 -0.43855 -0.42689 -0.42291 -0.42088 -0.41798 -0.41270 -0.40507 -0.39671 -0.39365 -0.38990 -0.38296 -0.37902 -0.37522 -0.36483 -0.36076 -0.35901 -0.35552 -0.35284 -0.34977 -0.34457 -0.33583 -0.33422 -0.33257 -0.32787 -0.32654 -0.32132 -0.31714 -0.31364 -0.31062 -0.29572 -0.28897 -0.28369 -0.27989 -0.27551 -0.26871 -0.25577 -0.24705 -0.23567 -0.22547 -0.21962 -0.21190 -0.20549 -0.08053 -0.06594 -0.03879 -0.03421 0.02486 0.03436 0.04555 0.05775 0.06166 0.06867 0.07139 0.07415 0.08358 0.08972 0.09343 0.09805 0.10013 0.10395 0.10861 0.11144 0.11899 0.12208 0.13059 0.13244 0.13917 0.14183 0.14405 0.14897 0.15095 0.15427 0.15641 0.15861 0.16314 0.17360 0.17612 0.17714 0.18231 0.18746 0.18781 0.19018 0.19126 0.19460 0.19882 0.20882 0.21284 0.21834 0.22408 0.22549 0.23325 0.24157 0.24529 0.24825 0.24999 0.25777 0.26324 0.26432 0.26651 0.26756 0.27835 0.27926 0.28343 0.28940 0.29324 0.29392 0.29830 0.30151 0.31440 0.31623 0.32327 0.32811 0.34137 0.34694 0.35189 0.35388 0.35925 0.36465 0.36557 0.37715 0.37810 0.38278 0.38956 0.39364 0.40947 0.41497 0.41797 0.43030 0.43383 0.43527 0.44293 0.45548 0.45900 0.46064 0.46877 0.47291 0.48035 0.48108 0.48639 0.49509 0.49820 0.50925 0.52543 0.53369 0.54050 0.54755 0.54930 0.57157 0.58881 0.61017 0.61409 0.63098 0.63834 0.66173 0.67866 0.69452 0.70013 0.70903 0.72433 0.72929 0.73269 0.75293 0.76315 0.77100 0.77980 0.79980 0.81386 0.82251 0.82651 0.82987 0.84214 0.84987 0.86124 0.86506 0.87571 0.88190 0.89572 0.90196 0.91272 0.92556 0.93004 0.93962 0.94572 0.94763 0.96022 0.96698 0.98473 0.99126 1.00704 1.01780 1.03146 1.04305 1.05408 1.05838 1.06295 1.07144 1.07561 1.08302 1.08791 1.10426 1.10497 1.12002 1.12868 1.14438 1.15469 1.16460 1.16831 1.18225 1.21369 1.22527 1.24278 1.24934 1.25598 1.28020 1.29335 1.30895 1.37237 1.37463 1.40900 1.43073 1.51875 1.56531 1.59246 1.61976 1.65525 1.72504 1.72704 1.73958 1.77921 22.31278 22.37341 22.43915 22.44850 22.48288 22.50192 22.55168 22.56892 22.57876 22.60121 22.60625 22.61440 22.62475 22.63993 22.66060 22.68006 22.68843 31.51730 31.53350 41.44286 41.47425 41.49212 41.53345 41.53556 41.56636 41.58701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271764 -0.281984 -0.265884 -0.409628 -0.266730 -0.228094 -0.223500 -0.164359 -0.393272 -0.135899 -0.179205 -0.476420 -0.371418 -0.474096 0.003763 0.179565 -0.222733 -0.221864 -0.387074 0.191605 -0.719206 0.188014 0.303757 -0.715749 -0.230336 -0.670049 0.315743 0.268725 0.251283 0.241646 0.242202 0.243752 0.238699 0.244469 0.198447 0.285954 0.264279 0.364537 0.190837 0.249130 0.216296 0.215421 0.228584 0.225691 0.207659 0.217678 0.381852 0.235941 0.233421 0.215160 0.231910 0.233244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O N N C C C C C C C C C C C C C C C C C -0.271764 -0.281984 -0.265884 -0.027776 -0.266730 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